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 2c27_1_A DATA FIRST_RESID 5 DATA SEQUENCE DWRSALTADE QRSVRALVTA TTAVDGVAPV GEQVLRELGQ QRTEHLLVAG DATA SEQUENCE SXXXGPIIGY LNLSPPRGAG GAMAELVVHP QSRRRGIGTA MARAALAKTA DATA SEQUENCE GRNQFWAHGT LDPARATASA LGLVGVRELI QMRRPLRDIP EPTIPDGVVI DATA SEQUENCE RTYAGTSDDA ELLRVNNAAF AGHPEQGGWT AVQLAERRGE AWFDPDGLIL DATA SEQUENCE AFGDSPRERP GRLLGFHWTK VHPDHPGLGE VYVLGVDPAA QRRGLGQMLT DATA SEQUENCE SIGIVSLARR LXXXKTLDPA VEPAVLLYVE SDNVAAVRTY QSLGFTTYSV DATA SEQUENCE DTAYALAG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.247 176.300 -0.089 0.000 2.045 5 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 6 W N 3.768 125.090 121.300 0.036 0.000 2.216 6 W HA 0.460 5.124 4.660 0.006 0.000 0.326 6 W C 0.988 177.548 176.519 0.068 0.000 1.319 6 W CA -0.337 57.035 57.345 0.046 0.000 1.213 6 W CB 0.755 30.230 29.460 0.026 0.000 1.171 6 W HN 0.013 nan 8.180 nan 0.000 0.557 7 R N 1.194 121.905 120.500 0.352 0.000 2.637 7 R HA 0.209 4.552 4.340 0.004 0.000 0.291 7 R C 0.818 177.318 176.300 0.333 0.000 0.963 7 R CA -0.439 55.822 56.100 0.269 0.000 0.901 7 R CB 1.668 32.088 30.300 0.200 0.000 1.160 7 R HN 0.617 nan 8.270 nan 0.000 0.457 8 S N -0.233 115.609 115.700 0.236 0.000 2.548 8 S HA 0.326 4.799 4.470 0.004 0.000 0.215 8 S C 0.536 175.288 174.600 0.253 0.000 0.976 8 S CA 0.140 58.472 58.200 0.220 0.000 0.908 8 S CB 0.433 63.706 63.200 0.121 0.000 0.781 8 S HN 0.671 nan 8.310 nan 0.000 0.519 9 A N 0.476 123.421 122.820 0.207 0.000 2.605 9 A HA 0.702 5.024 4.320 0.004 0.000 0.294 9 A C -1.501 176.075 177.584 -0.014 0.000 1.062 9 A CA -0.875 51.225 52.037 0.104 0.000 0.682 9 A CB 0.799 19.842 19.000 0.071 0.000 1.278 9 A HN 0.318 nan 8.150 nan 0.000 0.410 10 L N 1.473 122.624 121.223 -0.119 0.000 2.342 10 L HA 0.635 4.977 4.340 0.004 0.000 0.271 10 L C 0.954 177.780 176.870 -0.073 0.000 1.008 10 L CA -0.798 53.960 54.840 -0.137 0.000 0.818 10 L CB 2.271 44.174 42.059 -0.260 0.000 1.296 10 L HN 0.993 nan 8.230 nan 0.000 0.427 11 T N -1.286 113.238 114.554 -0.050 0.000 2.788 11 T HA 0.296 4.648 4.350 0.004 0.000 0.287 11 T C 1.248 175.923 174.700 -0.042 0.000 1.007 11 T CA 0.009 62.089 62.100 -0.033 0.000 1.005 11 T CB 1.458 70.314 68.868 -0.021 0.000 1.012 11 T HN 0.666 nan 8.240 nan 0.000 0.530 12 A N 0.526 123.327 122.820 -0.032 0.000 1.940 12 A HA -0.116 4.207 4.320 0.004 0.000 0.219 12 A C 2.028 179.591 177.584 -0.035 0.000 1.176 12 A CA 2.195 54.212 52.037 -0.033 0.000 0.631 12 A CB -1.298 17.688 19.000 -0.024 0.000 0.814 12 A HN 1.021 nan 8.150 nan 0.000 0.446 13 D N -0.747 119.636 120.400 -0.029 0.000 2.117 13 D HA -0.121 4.521 4.640 0.004 0.000 0.198 13 D C 1.900 178.179 176.300 -0.035 0.000 0.982 13 D CA 1.514 55.498 54.000 -0.027 0.000 0.828 13 D CB -0.172 40.618 40.800 -0.018 0.000 0.967 13 D HN 0.606 nan 8.370 nan 0.000 0.464 14 E N -0.337 119.838 120.200 -0.041 0.000 2.077 14 E HA -0.210 4.143 4.350 0.004 0.000 0.193 14 E C 2.283 178.831 176.600 -0.087 0.000 0.989 14 E CA 0.886 57.255 56.400 -0.052 0.000 0.800 14 E CB -0.024 29.645 29.700 -0.051 0.000 0.746 14 E HN 0.465 nan 8.360 nan 0.000 0.452 15 Q N 0.228 119.972 119.800 -0.093 0.000 2.084 15 Q HA -0.184 4.158 4.340 0.004 0.000 0.202 15 Q C 2.270 178.213 176.000 -0.096 0.000 0.978 15 Q CA 1.210 56.945 55.803 -0.113 0.000 0.844 15 Q CB -0.186 28.500 28.738 -0.087 0.000 0.898 15 Q HN 0.133 nan 8.270 nan 0.000 0.426 16 R N 0.344 120.805 120.500 -0.065 0.000 2.081 16 R HA -0.131 4.212 4.340 0.004 0.000 0.235 16 R C 2.163 178.432 176.300 -0.051 0.000 1.131 16 R CA 1.685 57.755 56.100 -0.050 0.000 0.960 16 R CB -0.035 30.245 30.300 -0.033 0.000 0.856 16 R HN 0.100 nan 8.270 nan 0.000 0.436 17 S N -0.123 115.547 115.700 -0.050 0.000 2.383 17 S HA -0.082 4.390 4.470 0.004 0.000 0.227 17 S C 1.878 176.442 174.600 -0.060 0.000 1.026 17 S CA 1.254 59.432 58.200 -0.037 0.000 0.981 17 S CB 0.006 63.194 63.200 -0.021 0.000 0.818 17 S HN 0.163 nan 8.310 nan 0.000 0.472 18 V N 1.860 121.700 119.914 -0.123 0.000 2.453 18 V HA -0.095 4.028 4.120 0.004 0.000 0.247 18 V C 2.417 178.413 176.094 -0.164 0.000 1.048 18 V CA 1.441 63.612 62.300 -0.216 0.000 1.049 18 V CB -0.565 30.969 31.823 -0.483 0.000 0.672 18 V HN 0.356 nan 8.190 nan 0.000 0.457 19 R N 0.223 120.647 120.500 -0.128 0.000 2.096 19 R HA -0.131 4.211 4.340 0.004 0.000 0.235 19 R C 2.440 178.709 176.300 -0.050 0.000 1.127 19 R CA 1.482 57.534 56.100 -0.081 0.000 0.968 19 R CB -0.572 29.693 30.300 -0.060 0.000 0.861 19 R HN 0.535 nan 8.270 nan 0.000 0.440 20 A N 1.228 124.022 122.820 -0.043 0.000 1.902 20 A HA -0.165 4.158 4.320 0.004 0.000 0.217 20 A C 2.075 179.640 177.584 -0.032 0.000 1.181 20 A CA 1.089 53.109 52.037 -0.028 0.000 0.623 20 A CB -0.457 18.534 19.000 -0.015 0.000 0.818 20 A HN 0.249 nan 8.150 nan 0.000 0.443 21 L N -0.048 121.159 121.223 -0.028 0.000 2.017 21 L HA -0.109 4.234 4.340 0.004 0.000 0.208 21 L C 2.365 179.219 176.870 -0.026 0.000 1.073 21 L CA 1.989 56.815 54.840 -0.023 0.000 0.745 21 L CB -0.586 41.488 42.059 0.024 0.000 0.894 21 L HN 0.145 nan 8.230 nan 0.000 0.432 22 V N -0.165 119.740 119.914 -0.015 0.000 2.295 22 V HA -0.291 3.832 4.120 0.004 0.000 0.246 22 V C 2.717 178.813 176.094 0.002 0.000 1.049 22 V CA 2.171 64.476 62.300 0.009 0.000 1.024 22 V CB -1.298 30.528 31.823 0.005 0.000 0.648 22 V HN 0.773 nan 8.190 nan 0.000 0.447 23 T N -1.211 113.336 114.554 -0.011 0.000 2.821 23 T HA -0.069 4.284 4.350 0.004 0.000 0.267 23 T C 1.914 176.601 174.700 -0.022 0.000 1.046 23 T CA 1.341 63.436 62.100 -0.008 0.000 1.139 23 T CB -0.407 68.454 68.868 -0.012 0.000 0.871 23 T HN 0.440 nan 8.240 nan 0.000 0.454 24 A N 1.588 124.380 122.820 -0.045 0.000 1.930 24 A HA -0.003 4.319 4.320 0.004 0.000 0.217 24 A C 2.593 180.133 177.584 -0.074 0.000 1.175 24 A CA 1.955 53.949 52.037 -0.072 0.000 0.627 24 A CB -1.368 17.557 19.000 -0.125 0.000 0.815 24 A HN 0.544 nan 8.150 nan 0.000 0.443 25 T N -0.389 114.125 114.554 -0.066 0.000 2.857 25 T HA -0.082 4.270 4.350 0.004 0.000 0.266 25 T C 1.970 176.674 174.700 0.006 0.000 1.048 25 T CA 1.751 63.828 62.100 -0.037 0.000 1.139 25 T CB -0.417 68.446 68.868 -0.008 0.000 0.874 25 T HN 0.533 nan 8.240 nan 0.000 0.455 26 T N 2.023 116.588 114.554 0.019 0.000 2.720 26 T HA -0.054 4.298 4.350 0.004 0.000 0.268 26 T C 2.374 177.096 174.700 0.037 0.000 1.037 26 T CA 1.187 63.314 62.100 0.044 0.000 1.144 26 T CB -0.455 68.445 68.868 0.054 0.000 0.864 26 T HN 0.437 nan 8.240 nan 0.000 0.444 27 A N 0.740 123.566 122.820 0.011 0.000 1.898 27 A HA -0.011 4.311 4.320 0.004 0.000 0.216 27 A C 2.568 180.158 177.584 0.010 0.000 1.181 27 A CA 1.226 53.266 52.037 0.005 0.000 0.620 27 A CB -0.839 18.153 19.000 -0.012 0.000 0.819 27 A HN 0.363 nan 8.150 nan 0.000 0.442 28 V N 0.436 120.352 119.914 0.003 0.000 2.323 28 V HA -0.163 3.959 4.120 0.004 0.000 0.244 28 V C 1.831 177.939 176.094 0.024 0.000 1.041 28 V CA 2.183 64.487 62.300 0.008 0.000 1.025 28 V CB -0.632 31.188 31.823 -0.004 0.000 0.656 28 V HN 0.475 nan 8.190 nan 0.000 0.451 29 D N -0.339 120.080 120.400 0.033 0.000 2.323 29 D HA 0.137 4.780 4.640 0.004 0.000 0.209 29 D C 1.859 178.194 176.300 0.058 0.000 0.973 29 D CA 1.172 55.200 54.000 0.047 0.000 0.874 29 D CB 0.374 41.210 40.800 0.060 0.000 0.930 29 D HN 0.502 nan 8.370 nan 0.000 0.521 30 G N 0.373 109.210 108.800 0.063 0.000 2.179 30 G HA2 -0.222 3.741 3.960 0.004 0.000 0.260 30 G HA3 -0.222 3.741 3.960 0.004 0.000 0.260 30 G C 0.177 175.143 174.900 0.109 0.000 0.977 30 G CA 0.478 45.627 45.100 0.082 0.000 0.641 30 G HN 0.474 nan 8.290 nan 0.000 0.533 31 V N -0.439 119.538 119.914 0.104 0.000 2.932 31 V HA 0.824 4.946 4.120 0.004 0.000 0.307 31 V C 0.152 176.307 176.094 0.103 0.000 1.147 31 V CA 0.057 62.426 62.300 0.115 0.000 0.951 31 V CB 1.792 33.692 31.823 0.128 0.000 1.031 31 V HN 1.775 nan 8.190 nan 0.000 0.426 32 A N 7.925 130.793 122.820 0.079 0.000 2.488 32 A HA 0.565 4.888 4.320 0.004 0.000 0.249 32 A C -1.320 176.311 177.584 0.078 0.000 1.083 32 A CA -0.457 51.613 52.037 0.055 0.000 0.768 32 A CB 0.261 19.266 19.000 0.009 0.000 1.017 32 A HN 0.827 nan 8.150 nan 0.000 0.496 33 P HA -0.011 nan 4.420 nan 0.000 0.222 33 P C 0.340 177.826 177.300 0.311 0.000 1.153 33 P CA 1.439 64.665 63.100 0.209 0.000 0.798 33 P CB -0.285 31.515 31.700 0.167 0.000 0.796 34 V N -3.886 116.140 119.914 0.187 0.000 2.914 34 V HA 0.901 5.024 4.120 0.004 0.000 0.314 34 V C 0.197 176.253 176.094 -0.063 0.000 1.084 34 V CA -0.868 61.552 62.300 0.200 0.000 0.963 34 V CB 1.318 33.294 31.823 0.255 0.000 1.025 34 V HN 0.060 nan 8.190 nan 0.000 0.432 35 G N 0.538 109.264 108.800 -0.124 0.000 2.599 35 G HA2 0.357 4.320 3.960 0.004 0.000 0.264 35 G HA3 0.357 4.320 3.960 0.004 0.000 0.264 35 G C 0.357 175.212 174.900 -0.076 0.000 1.200 35 G CA 0.287 45.229 45.100 -0.263 0.000 0.896 35 G HN 1.098 nan 8.290 nan 0.000 0.536 36 E N -0.740 119.412 120.200 -0.080 0.000 2.160 36 E HA -0.233 4.119 4.350 0.004 0.000 0.195 36 E C 2.220 178.847 176.600 0.045 0.000 0.991 36 E CA 1.369 57.773 56.400 0.005 0.000 0.810 36 E CB 0.065 29.779 29.700 0.024 0.000 0.742 36 E HN 0.514 nan 8.360 nan 0.000 0.466 37 Q N 0.095 119.920 119.800 0.043 0.000 2.170 37 Q HA -0.108 4.235 4.340 0.004 0.000 0.203 37 Q C 1.947 178.001 176.000 0.089 0.000 0.976 37 Q CA 1.371 57.213 55.803 0.066 0.000 0.858 37 Q CB -0.040 28.741 28.738 0.073 0.000 0.907 37 Q HN 0.213 nan 8.270 nan 0.000 0.433 38 V N 0.283 120.264 119.914 0.111 0.000 2.358 38 V HA -0.238 3.885 4.120 0.004 0.000 0.246 38 V C 2.197 178.376 176.094 0.141 0.000 1.047 38 V CA 1.581 63.981 62.300 0.167 0.000 1.035 38 V CB -0.547 31.410 31.823 0.224 0.000 0.658 38 V HN 0.378 nan 8.190 nan 0.000 0.452 39 L N -0.639 120.638 121.223 0.089 0.000 2.083 39 L HA -0.170 4.173 4.340 0.004 0.000 0.209 39 L C 2.761 179.661 176.870 0.050 0.000 1.083 39 L CA 1.610 56.482 54.840 0.053 0.000 0.752 39 L CB -0.625 41.456 42.059 0.037 0.000 0.899 39 L HN 0.218 nan 8.230 nan 0.000 0.433 40 R N -0.211 120.321 120.500 0.054 0.000 2.092 40 R HA -0.116 4.226 4.340 0.004 0.000 0.231 40 R C 2.135 178.468 176.300 0.054 0.000 1.119 40 R CA 0.879 57.001 56.100 0.036 0.000 0.970 40 R CB -0.126 30.186 30.300 0.019 0.000 0.864 40 R HN 0.320 nan 8.270 nan 0.000 0.440 41 E N 0.905 121.161 120.200 0.094 0.000 2.268 41 E HA -0.134 4.219 4.350 0.004 0.000 0.195 41 E C 2.015 178.743 176.600 0.213 0.000 0.995 41 E CA 0.672 57.157 56.400 0.141 0.000 0.836 41 E CB -0.080 29.717 29.700 0.161 0.000 0.763 41 E HN 0.392 nan 8.360 nan 0.000 0.491 42 L N -0.238 121.084 121.223 0.165 0.000 2.127 42 L HA -0.110 4.232 4.340 0.004 0.000 0.211 42 L C 2.009 178.889 176.870 0.016 0.000 1.089 42 L CA 1.349 56.242 54.840 0.089 0.000 0.757 42 L CB -0.382 41.664 42.059 -0.022 0.000 0.899 42 L HN 0.119 nan 8.230 nan 0.000 0.434 43 G N -1.482 107.335 108.800 0.028 0.000 3.434 43 G HA2 0.186 4.149 3.960 0.004 0.000 0.258 43 G HA3 0.186 4.149 3.960 0.004 0.000 0.258 43 G C 0.470 175.385 174.900 0.025 0.000 1.128 43 G CA -0.225 44.879 45.100 0.007 0.000 0.792 43 G HN 0.086 nan 8.290 nan 0.000 0.539 44 Q N -0.394 119.443 119.800 0.062 0.000 2.814 44 Q HA 0.332 4.674 4.340 0.004 0.000 0.283 44 Q C -0.191 175.867 176.000 0.098 0.000 1.071 44 Q CA -0.657 55.181 55.803 0.058 0.000 0.849 44 Q CB 1.169 29.932 28.738 0.041 0.000 1.437 44 Q HN 0.254 nan 8.270 nan 0.000 0.492 45 Q N -0.274 119.571 119.800 0.075 0.000 2.165 45 Q HA 0.271 4.613 4.340 0.004 0.000 0.245 45 Q C 0.323 176.366 176.000 0.071 0.000 0.841 45 Q CA 0.124 55.980 55.803 0.089 0.000 1.078 45 Q CB 0.378 29.150 28.738 0.056 0.000 1.169 45 Q HN 0.538 nan 8.270 nan 0.000 0.475 46 R N 0.305 120.844 120.500 0.064 0.000 2.280 46 R HA 0.144 4.486 4.340 0.004 0.000 0.195 46 R C 0.464 176.767 176.300 0.005 0.000 0.935 46 R CA 1.159 57.275 56.100 0.027 0.000 1.033 46 R CB 0.566 30.876 30.300 0.016 0.000 0.964 46 R HN 0.483 nan 8.270 nan 0.000 0.489 47 T N -2.384 112.173 114.554 0.005 0.000 2.773 47 T HA 0.459 4.811 4.350 0.004 0.000 0.278 47 T C -0.546 174.055 174.700 -0.165 0.000 1.011 47 T CA -0.998 61.042 62.100 -0.100 0.000 1.014 47 T CB 2.357 71.135 68.868 -0.150 0.000 1.293 47 T HN -0.132 nan 8.240 nan 0.000 0.554 48 E N -0.144 119.912 120.200 -0.239 0.000 2.277 48 E HA 0.478 4.830 4.350 0.004 0.000 0.266 48 E C -0.967 175.559 176.600 -0.123 0.000 0.901 48 E CA -1.020 55.332 56.400 -0.081 0.000 0.782 48 E CB 1.446 31.132 29.700 -0.023 0.000 1.228 48 E HN 0.591 nan 8.360 nan 0.000 0.424 49 H N 1.204 120.497 119.070 0.372 0.000 2.768 49 H HA 0.450 5.006 4.556 -0.000 0.000 0.371 49 H C -0.852 174.513 175.328 0.061 0.000 1.151 49 H CA -0.682 55.500 56.048 0.223 0.000 1.165 49 H CB 1.624 31.560 29.762 0.290 0.000 1.722 49 H HN 0.240 nan 8.280 nan 0.000 0.543 50 L N 3.215 124.372 121.223 -0.110 0.000 2.362 50 L HA 0.332 4.675 4.340 0.004 0.000 0.275 50 L C -1.095 175.719 176.870 -0.093 0.000 0.998 50 L CA -0.933 53.716 54.840 -0.318 0.000 0.820 50 L CB 1.763 43.433 42.059 -0.649 0.000 1.270 50 L HN 0.179 nan 8.230 nan 0.000 0.415 51 L N 4.039 125.250 121.223 -0.021 0.000 2.362 51 L HA 0.587 4.929 4.340 0.004 0.000 0.275 51 L C -0.435 176.438 176.870 0.004 0.000 0.998 51 L CA -0.428 54.458 54.840 0.076 0.000 0.820 51 L CB 2.158 44.277 42.059 0.100 0.000 1.270 51 L HN 0.157 nan 8.230 nan 0.000 0.415 52 V N 2.736 122.666 119.914 0.026 0.000 2.409 52 V HA 0.828 4.951 4.120 0.004 0.000 0.291 52 V C 0.167 176.273 176.094 0.021 0.000 1.020 52 V CA -0.730 61.571 62.300 0.002 0.000 0.848 52 V CB 1.477 33.296 31.823 -0.007 0.000 0.990 52 V HN 0.865 nan 8.190 nan 0.000 0.430 53 A N 3.757 126.581 122.820 0.007 0.000 2.295 53 A HA 0.885 5.208 4.320 0.004 0.000 0.318 53 A C 0.647 178.229 177.584 -0.004 0.000 1.134 53 A CA 0.136 52.177 52.037 0.007 0.000 0.827 53 A CB 1.064 20.066 19.000 0.003 0.000 1.136 53 A HN 0.996 nan 8.150 nan 0.000 0.493 54 G N 0.010 108.805 108.800 -0.009 0.000 2.535 54 G HA2 0.475 4.437 3.960 0.004 0.000 0.282 54 G HA3 0.475 4.437 3.960 0.004 0.000 0.282 54 G C 0.278 175.166 174.900 -0.020 0.000 1.350 54 G CA 0.004 45.089 45.100 -0.024 0.000 1.039 54 G HN 0.798 nan 8.290 nan 0.000 0.509 60 P HA 0.377 nan 4.420 nan 0.000 0.272 60 P C 0.132 177.453 177.300 0.034 0.000 1.254 60 P CA -0.391 62.725 63.100 0.026 0.000 0.795 60 P CB 1.307 33.035 31.700 0.046 0.000 1.022 61 I N 1.043 121.644 120.570 0.051 0.000 2.416 61 I HA 0.069 4.242 4.170 0.004 0.000 0.288 61 I C 1.574 177.754 176.117 0.104 0.000 1.051 61 I CA -0.135 61.204 61.300 0.065 0.000 1.375 61 I CB 0.560 38.596 38.000 0.061 0.000 1.407 61 I HN 0.314 nan 8.210 nan 0.000 0.516 62 I N 2.367 122.993 120.570 0.093 0.000 4.154 62 I HA 0.492 4.665 4.170 0.004 0.000 0.334 62 I C 0.610 176.808 176.117 0.134 0.000 1.371 62 I CA -0.172 61.205 61.300 0.129 0.000 1.110 62 I CB 0.635 38.655 38.000 0.035 0.000 1.085 62 I HN 0.484 nan 8.210 nan 0.000 0.398 63 G N 0.613 109.483 108.800 0.117 0.000 2.719 63 G HA2 0.556 4.518 3.960 0.004 0.000 0.298 63 G HA3 0.556 4.518 3.960 0.004 0.000 0.298 63 G C -2.409 172.597 174.900 0.176 0.000 1.411 63 G CA -0.451 44.719 45.100 0.117 0.000 0.991 63 G HN 0.124 nan 8.290 nan 0.000 0.509 64 Y N 1.610 121.941 120.300 0.051 0.000 2.479 64 Y HA 0.746 5.288 4.550 -0.013 0.000 0.338 64 Y C -1.784 174.169 175.900 0.087 0.000 1.055 64 Y CA -1.256 56.882 58.100 0.062 0.000 1.023 64 Y CB 2.087 40.596 38.460 0.081 0.000 1.287 64 Y HN 0.693 nan 8.280 nan 0.000 0.447 65 L N 6.612 127.301 121.223 -0.891 0.000 2.431 65 L HA 0.583 4.926 4.340 0.004 0.000 0.266 65 L C -1.717 174.669 176.870 -0.808 0.000 0.978 65 L CA -0.566 53.910 54.840 -0.607 0.000 0.822 65 L CB 1.797 43.734 42.059 -0.203 0.000 1.310 65 L HN 0.838 nan 8.230 nan 0.000 0.409 66 N N 4.140 122.604 118.700 -0.394 0.000 2.362 66 N HA 0.435 5.177 4.740 0.004 0.000 0.298 66 N C -1.899 173.603 175.510 -0.014 0.000 1.048 66 N CA -0.518 52.453 53.050 -0.131 0.000 0.858 66 N CB 2.115 40.685 38.487 0.138 0.000 1.218 66 N HN 0.581 nan 8.380 nan 0.000 0.488 67 L N 2.453 123.666 121.223 -0.017 0.000 2.343 67 L HA 0.471 4.814 4.340 0.004 0.000 0.278 67 L C -0.932 175.885 176.870 -0.088 0.000 0.996 67 L CA -0.302 54.515 54.840 -0.038 0.000 0.831 67 L CB 1.520 43.551 42.059 -0.047 0.000 1.232 67 L HN 0.370 nan 8.230 nan 0.000 0.413 68 S N 6.631 122.291 115.700 -0.066 0.000 2.489 68 S HA 0.685 5.158 4.470 0.004 0.000 0.291 68 S C -2.528 172.027 174.600 -0.076 0.000 1.151 68 S CA -0.986 57.183 58.200 -0.052 0.000 1.082 68 S CB 1.298 64.499 63.200 0.002 0.000 1.019 68 S HN 0.571 nan 8.310 nan 0.000 0.492 69 P HA 0.411 nan 4.420 nan 0.000 0.279 69 P C -2.880 174.389 177.300 -0.052 0.000 1.276 69 P CA -1.983 61.070 63.100 -0.079 0.000 0.801 69 P CB -0.837 30.818 31.700 -0.075 0.000 1.127 70 P HA 0.176 nan 4.420 nan 0.000 0.266 70 P C -0.111 177.182 177.300 -0.011 0.000 1.195 70 P CA 0.565 63.644 63.100 -0.034 0.000 0.768 70 P CB 0.326 32.002 31.700 -0.040 0.000 0.838 71 R N 2.269 122.775 120.500 0.011 0.000 2.535 71 R HA 0.479 4.822 4.340 0.004 0.000 0.274 71 R C 0.377 176.710 176.300 0.054 0.000 1.090 71 R CA 0.150 56.269 56.100 0.032 0.000 0.930 71 R CB 1.201 31.526 30.300 0.043 0.000 1.223 71 R HN 0.719 nan 8.270 nan 0.000 0.441 72 G N 2.541 111.377 108.800 0.060 0.000 2.611 72 G HA2 -0.435 3.528 3.960 0.004 0.000 0.301 72 G HA3 -0.435 3.528 3.960 0.004 0.000 0.301 72 G C 0.612 175.546 174.900 0.057 0.000 1.233 72 G CA 0.619 45.765 45.100 0.076 0.000 0.993 72 G HN 0.941 nan 8.290 nan 0.000 0.553 73 A N 0.628 123.489 122.820 0.068 0.000 2.238 73 A HA 0.582 4.904 4.320 0.004 0.000 0.208 73 A C 1.495 179.091 177.584 0.019 0.000 1.177 73 A CA 1.791 53.853 52.037 0.041 0.000 0.804 73 A CB -0.561 18.469 19.000 0.049 0.000 0.823 73 A HN 2.096 nan 8.150 nan 0.000 0.482 74 G N -1.247 107.570 108.800 0.028 0.000 2.437 74 G HA2 0.504 4.467 3.960 0.004 0.000 0.319 74 G HA3 0.504 4.467 3.960 0.004 0.000 0.319 74 G C 0.291 175.179 174.900 -0.021 0.000 1.158 74 G CA 0.036 45.136 45.100 0.000 0.000 0.899 74 G HN 0.460 nan 8.290 nan 0.000 0.502 75 G N -0.853 107.916 108.800 -0.052 0.000 2.583 75 G HA2 0.649 4.612 3.960 0.004 0.000 0.280 75 G HA3 0.649 4.612 3.960 0.004 0.000 0.280 75 G C 0.276 175.124 174.900 -0.087 0.000 1.376 75 G CA 0.092 45.150 45.100 -0.070 0.000 1.043 75 G HN 1.085 nan 8.290 nan 0.000 0.538 76 A N -0.992 121.761 122.820 -0.113 0.000 2.445 76 A HA 0.577 4.900 4.320 0.004 0.000 0.242 76 A C -0.126 177.350 177.584 -0.180 0.000 1.075 76 A CA 0.297 52.253 52.037 -0.136 0.000 0.777 76 A CB 0.694 19.599 19.000 -0.160 0.000 1.013 76 A HN 0.785 nan 8.150 nan 0.000 0.493 77 M N 1.856 121.358 119.600 -0.163 0.000 2.378 77 M HA 0.667 5.149 4.480 0.004 0.000 0.289 77 M C -0.711 175.497 176.300 -0.153 0.000 1.136 77 M CA -0.183 55.001 55.300 -0.195 0.000 0.917 77 M CB 2.002 34.542 32.600 -0.100 0.000 1.669 77 M HN 1.113 nan 8.290 nan 0.000 0.461 78 A N 3.556 126.238 122.820 -0.231 0.000 2.374 78 A HA 0.920 5.242 4.320 0.004 0.000 0.317 78 A C -1.264 176.396 177.584 0.127 0.000 1.094 78 A CA -0.557 51.419 52.037 -0.100 0.000 0.765 78 A CB 1.254 20.084 19.000 -0.283 0.000 1.268 78 A HN 0.809 nan 8.150 nan 0.000 0.438 79 E N 0.399 120.722 120.200 0.206 0.000 2.317 79 E HA 0.664 5.017 4.350 0.004 0.000 0.270 79 E C -1.407 175.332 176.600 0.231 0.000 0.885 79 E CA -0.627 55.955 56.400 0.303 0.000 0.760 79 E CB 2.608 32.527 29.700 0.366 0.000 1.227 79 E HN 0.715 nan 8.360 nan 0.000 0.434 80 L N -1.098 120.271 121.223 0.243 0.000 2.622 80 L HA 0.869 5.212 4.340 0.004 0.000 0.258 80 L C -1.531 175.449 176.870 0.182 0.000 0.996 80 L CA -1.012 53.928 54.840 0.166 0.000 0.858 80 L CB 2.022 44.158 42.059 0.128 0.000 1.449 80 L HN 0.408 nan 8.230 nan 0.000 0.411 81 V N 1.267 121.285 119.914 0.174 0.000 3.048 81 V HA 0.809 4.932 4.120 0.004 0.000 0.303 81 V C -1.624 174.552 176.094 0.137 0.000 1.214 81 V CA -0.296 62.100 62.300 0.160 0.000 0.984 81 V CB 2.512 34.448 31.823 0.188 0.000 1.054 81 V HN 0.724 nan 8.190 nan 0.000 0.430 82 V N 5.498 125.477 119.914 0.109 0.000 2.588 82 V HA 0.458 4.580 4.120 0.004 0.000 0.304 82 V C -0.084 176.092 176.094 0.136 0.000 1.042 82 V CA -0.735 61.632 62.300 0.111 0.000 0.877 82 V CB 1.548 33.416 31.823 0.075 0.000 0.996 82 V HN 1.049 nan 8.190 nan 0.000 0.425 83 H N 6.814 125.913 119.070 0.048 0.000 3.140 83 H HA -0.008 4.591 4.556 0.071 0.000 0.316 83 H C -1.841 173.506 175.328 0.031 0.000 0.986 83 H CA -0.669 55.403 56.048 0.039 0.000 1.397 83 H CB 1.587 31.367 29.762 0.031 0.000 1.377 83 H HN 0.353 nan 8.280 nan 0.000 0.585 84 P HA -0.143 nan 4.420 nan 0.000 0.217 84 P C 0.925 178.354 177.300 0.215 0.000 1.148 84 P CA 1.576 64.763 63.100 0.144 0.000 0.828 84 P CB 0.200 31.931 31.700 0.051 0.000 0.783 85 Q N -1.623 118.429 119.800 0.421 0.000 2.403 85 Q HA 0.145 4.488 4.340 0.004 0.000 0.203 85 Q C 0.715 176.727 176.000 0.020 0.000 0.932 85 Q CA 0.464 56.360 55.803 0.155 0.000 0.945 85 Q CB 0.057 28.858 28.738 0.105 0.000 1.045 85 Q HN 0.178 nan 8.270 nan 0.000 0.511 86 S N -0.233 115.497 115.700 0.050 0.000 2.650 86 S HA 0.212 4.684 4.470 0.004 0.000 0.240 86 S C 0.128 174.744 174.600 0.027 0.000 1.007 86 S CA -0.302 57.896 58.200 -0.004 0.000 0.984 86 S CB 0.547 63.730 63.200 -0.027 0.000 0.910 86 S HN 0.204 nan 8.310 nan 0.000 0.509 87 R N 1.640 122.167 120.500 0.046 0.000 2.637 87 R HA 0.354 4.696 4.340 0.004 0.000 0.269 87 R C 0.223 176.530 176.300 0.013 0.000 1.089 87 R CA -0.424 55.696 56.100 0.032 0.000 1.177 87 R CB 0.238 30.562 30.300 0.040 0.000 1.091 87 R HN -0.000 nan 8.270 nan 0.000 0.540 88 R N 0.664 121.166 120.500 0.003 0.000 3.651 88 R HA -0.206 4.137 4.340 0.004 0.000 0.292 88 R C -0.104 176.191 176.300 -0.008 0.000 1.161 88 R CA 0.920 57.017 56.100 -0.006 0.000 0.787 88 R CB -1.652 28.645 30.300 -0.004 0.000 1.249 88 R HN 0.726 nan 8.270 nan 0.000 0.476 89 R N -0.455 120.040 120.500 -0.008 0.000 2.508 89 R HA 0.208 4.551 4.340 0.004 0.000 0.300 89 R C 1.211 177.502 176.300 -0.015 0.000 0.970 89 R CA 0.514 56.607 56.100 -0.012 0.000 1.102 89 R CB 0.905 31.198 30.300 -0.012 0.000 1.246 89 R HN 0.427 nan 8.270 nan 0.000 0.539 90 G N 1.138 109.928 108.800 -0.017 0.000 2.176 90 G HA2 -0.236 3.726 3.960 0.004 0.000 0.253 90 G HA3 -0.236 3.726 3.960 0.004 0.000 0.253 90 G C 0.813 175.699 174.900 -0.023 0.000 0.979 90 G CA -0.004 45.082 45.100 -0.022 0.000 0.641 90 G HN 0.164 nan 8.290 nan 0.000 0.530 91 I N 1.409 121.969 120.570 -0.018 0.000 2.252 91 I HA -0.017 4.155 4.170 0.004 0.000 0.245 91 I C 2.965 179.068 176.117 -0.022 0.000 1.102 91 I CA 2.070 63.360 61.300 -0.017 0.000 1.385 91 I CB -1.644 36.355 38.000 -0.002 0.000 1.064 91 I HN 0.251 nan 8.210 nan 0.000 0.414 92 G N 0.311 109.097 108.800 -0.022 0.000 2.440 92 G HA2 -0.240 3.723 3.960 0.004 0.000 0.218 92 G HA3 -0.240 3.723 3.960 0.004 0.000 0.218 92 G C 1.690 176.552 174.900 -0.063 0.000 1.154 92 G CA 1.438 46.516 45.100 -0.037 0.000 0.767 92 G HN 0.323 nan 8.290 nan 0.000 0.552 93 T N 1.576 116.092 114.554 -0.063 0.000 2.746 93 T HA 0.026 4.378 4.350 0.004 0.000 0.267 93 T C 2.828 177.504 174.700 -0.040 0.000 1.039 93 T CA 1.517 63.577 62.100 -0.068 0.000 1.142 93 T CB -0.381 68.454 68.868 -0.055 0.000 0.866 93 T HN 0.378 nan 8.240 nan 0.000 0.444 94 A N 1.420 124.221 122.820 -0.031 0.000 1.883 94 A HA -0.087 4.235 4.320 0.004 0.000 0.217 94 A C 2.352 179.924 177.584 -0.020 0.000 1.186 94 A CA 1.625 53.648 52.037 -0.024 0.000 0.624 94 A CB -0.661 18.320 19.000 -0.032 0.000 0.822 94 A HN 0.452 nan 8.150 nan 0.000 0.444 95 M N -0.836 118.746 119.600 -0.030 0.000 2.132 95 M HA -0.101 4.382 4.480 0.004 0.000 0.263 95 M C 2.576 178.919 176.300 0.072 0.000 1.065 95 M CA 1.345 56.627 55.300 -0.030 0.000 1.122 95 M CB -0.433 32.141 32.600 -0.045 0.000 1.365 95 M HN 0.487 nan 8.290 nan 0.000 0.411 96 A N 0.532 123.389 122.820 0.061 0.000 1.902 96 A HA -0.142 4.180 4.320 0.004 0.000 0.217 96 A C 2.168 179.875 177.584 0.205 0.000 1.181 96 A CA 1.396 53.517 52.037 0.140 0.000 0.623 96 A CB -0.602 18.260 19.000 -0.230 0.000 0.818 96 A HN 0.410 nan 8.150 nan 0.000 0.443 97 R N -0.571 119.986 120.500 0.095 0.000 2.096 97 R HA -0.083 4.260 4.340 0.004 0.000 0.235 97 R C 2.435 178.826 176.300 0.153 0.000 1.127 97 R CA 1.143 57.305 56.100 0.103 0.000 0.968 97 R CB -0.477 29.853 30.300 0.050 0.000 0.861 97 R HN 0.527 nan 8.270 nan 0.000 0.440 98 A N 1.306 124.225 122.820 0.164 0.000 1.933 98 A HA -0.080 4.242 4.320 0.004 0.000 0.218 98 A C 2.367 180.212 177.584 0.435 0.000 1.175 98 A CA 1.634 53.828 52.037 0.262 0.000 0.628 98 A CB -0.449 18.634 19.000 0.138 0.000 0.814 98 A HN 0.375 nan 8.150 nan 0.000 0.444 99 A N -0.332 122.740 122.820 0.419 0.000 1.898 99 A HA 0.037 4.359 4.320 0.004 0.000 0.216 99 A C 2.144 179.818 177.584 0.150 0.000 1.181 99 A CA 1.324 53.568 52.037 0.345 0.000 0.620 99 A CB -0.561 18.610 19.000 0.286 0.000 0.819 99 A HN 0.451 nan 8.150 nan 0.000 0.442 100 L N -0.760 120.582 121.223 0.198 0.000 2.083 100 L HA -0.203 4.139 4.340 0.004 0.000 0.209 100 L C 3.049 179.963 176.870 0.073 0.000 1.083 100 L CA 1.066 55.983 54.840 0.128 0.000 0.752 100 L CB -0.452 41.717 42.059 0.183 0.000 0.899 100 L HN 0.455 nan 8.230 nan 0.000 0.433 101 A N -0.158 122.721 122.820 0.099 0.000 1.929 101 A HA -0.218 4.104 4.320 0.004 0.000 0.216 101 A C 2.364 179.963 177.584 0.026 0.000 1.176 101 A CA 1.609 53.686 52.037 0.067 0.000 0.628 101 A CB -0.337 18.718 19.000 0.091 0.000 0.816 101 A HN 0.301 nan 8.150 nan 0.000 0.444 102 K N -0.179 120.231 120.400 0.017 0.000 2.148 102 K HA -0.122 4.201 4.320 0.004 0.000 0.204 102 K C 1.565 178.080 176.600 -0.143 0.000 1.050 102 K CA 1.781 57.997 56.287 -0.118 0.000 0.942 102 K CB -0.152 32.150 32.500 -0.331 0.000 0.724 102 K HN 0.592 nan 8.250 nan 0.000 0.446 103 T N -2.933 111.555 114.554 -0.110 0.000 3.105 103 T HA 0.377 4.730 4.350 0.004 0.000 0.253 103 T C 0.532 175.190 174.700 -0.070 0.000 1.047 103 T CA 0.227 62.260 62.100 -0.112 0.000 0.944 103 T CB 0.400 69.189 68.868 -0.132 0.000 1.016 103 T HN 0.249 nan 8.240 nan 0.000 0.544 104 A N 0.434 123.228 122.820 -0.043 0.000 2.822 104 A HA 0.148 4.471 4.320 0.004 0.000 0.287 104 A C 1.748 179.322 177.584 -0.017 0.000 1.479 104 A CA 0.957 52.979 52.037 -0.024 0.000 0.779 104 A CB -2.301 16.681 19.000 -0.030 0.000 1.022 104 A HN 2.201 nan 8.150 nan 0.000 0.532 105 G N -2.043 106.752 108.800 -0.009 0.000 2.143 105 G HA2 -0.327 3.635 3.960 0.004 0.000 0.249 105 G HA3 -0.327 3.635 3.960 0.004 0.000 0.249 105 G C 0.630 175.518 174.900 -0.020 0.000 0.981 105 G CA 1.057 46.159 45.100 0.004 0.000 0.665 105 G HN 1.133 nan 8.290 nan 0.000 0.528 106 R N 0.113 120.582 120.500 -0.053 0.000 2.300 106 R HA 0.106 4.449 4.340 0.004 0.000 0.199 106 R C 1.174 177.405 176.300 -0.115 0.000 0.920 106 R CA 0.584 56.641 56.100 -0.072 0.000 1.046 106 R CB 0.023 30.282 30.300 -0.069 0.000 0.984 106 R HN 0.747 nan 8.270 nan 0.000 0.493 107 N N 0.351 118.952 118.700 -0.164 0.000 2.493 107 N HA 0.050 4.792 4.740 0.004 0.000 0.275 107 N C -0.591 174.723 175.510 -0.325 0.000 1.186 107 N CA -0.516 52.374 53.050 -0.267 0.000 0.978 107 N CB 0.881 39.154 38.487 -0.357 0.000 1.184 107 N HN -0.134 nan 8.380 nan 0.000 0.487 108 Q N -0.313 119.266 119.800 -0.368 0.000 2.194 108 Q HA 0.496 4.839 4.340 0.004 0.000 0.245 108 Q C -1.190 174.505 176.000 -0.508 0.000 0.993 108 Q CA -0.660 54.946 55.803 -0.328 0.000 0.930 108 Q CB 1.331 29.867 28.738 -0.337 0.000 1.238 108 Q HN 0.555 nan 8.270 nan 0.000 0.486 109 F N -0.214 119.654 119.950 -0.137 0.000 2.547 109 F HA 0.356 4.883 4.527 -0.000 0.000 0.316 109 F C -1.020 174.737 175.800 -0.070 0.000 1.121 109 F CA -0.642 57.329 58.000 -0.048 0.000 0.911 109 F CB 1.156 40.190 39.000 0.055 0.000 1.179 109 F HN 0.439 nan 8.300 nan 0.000 0.443 110 W N 2.348 123.730 121.300 0.136 0.000 2.315 110 W HA 0.631 5.291 4.660 0.000 0.000 0.316 110 W C -0.342 176.117 176.519 -0.099 0.000 1.211 110 W CA -0.685 56.607 57.345 -0.087 0.000 1.201 110 W CB 1.527 30.784 29.460 -0.340 0.000 1.184 110 W HN 0.554 nan 8.180 nan 0.000 0.544 111 A N 4.167 127.152 122.820 0.275 0.000 2.399 111 A HA 0.310 4.633 4.320 0.004 0.000 0.327 111 A C -0.904 176.737 177.584 0.095 0.000 1.367 111 A CA -0.705 51.456 52.037 0.208 0.000 0.842 111 A CB -0.094 19.148 19.000 0.404 0.000 1.142 111 A HN 0.626 nan 8.150 nan 0.000 0.495 112 H N 1.107 120.307 119.070 0.217 0.000 2.848 112 H HA 0.295 4.846 4.556 -0.008 0.000 0.317 112 H C 1.505 176.908 175.328 0.125 0.000 1.046 112 H CA 1.510 57.627 56.048 0.114 0.000 1.470 112 H CB 1.023 30.810 29.762 0.042 0.000 1.483 112 H HN 1.209 nan 8.280 nan 0.000 0.548 113 G N 2.856 111.790 108.800 0.224 0.000 2.205 113 G HA2 -0.378 3.584 3.960 0.004 0.000 0.261 113 G HA3 -0.378 3.584 3.960 0.004 0.000 0.261 113 G C 0.601 175.578 174.900 0.128 0.000 0.980 113 G CA 0.335 45.530 45.100 0.157 0.000 0.632 113 G HN 0.790 nan 8.290 nan 0.000 0.533 114 T N 0.486 115.134 114.554 0.157 0.000 3.549 114 T HA -0.221 4.132 4.350 0.004 0.000 0.398 114 T C 0.790 175.565 174.700 0.125 0.000 0.766 114 T CA 1.148 63.348 62.100 0.168 0.000 2.007 114 T CB -1.277 67.677 68.868 0.143 0.000 1.727 114 T HN 0.922 nan 8.240 nan 0.000 0.693 115 L N 0.661 121.952 121.223 0.114 0.000 2.473 115 L HA 0.181 4.524 4.340 0.004 0.000 0.268 115 L C 1.877 178.784 176.870 0.061 0.000 1.215 115 L CA -0.671 54.216 54.840 0.078 0.000 0.823 115 L CB 0.343 42.446 42.059 0.074 0.000 1.099 115 L HN 0.134 nan 8.230 nan 0.000 0.483 116 D N 1.114 121.538 120.400 0.041 0.000 2.133 116 D HA -0.126 4.516 4.640 0.004 0.000 0.195 116 D C -0.469 175.836 176.300 0.010 0.000 0.997 116 D CA 1.576 55.591 54.000 0.026 0.000 0.840 116 D CB -1.027 39.783 40.800 0.017 0.000 0.947 116 D HN 0.445 nan 8.370 nan 0.000 0.452 117 P HA -0.048 nan 4.420 nan 0.000 0.216 117 P C 1.239 178.519 177.300 -0.034 0.000 1.153 117 P CA 1.730 64.825 63.100 -0.008 0.000 0.848 117 P CB -0.038 31.666 31.700 0.006 0.000 0.787 118 A N 0.017 122.828 122.820 -0.015 0.000 1.898 118 A HA -0.198 4.125 4.320 0.004 0.000 0.216 118 A C 2.251 179.743 177.584 -0.154 0.000 1.181 118 A CA 1.391 53.391 52.037 -0.061 0.000 0.620 118 A CB -1.037 17.984 19.000 0.035 0.000 0.819 118 A HN 0.052 nan 8.150 nan 0.000 0.442 119 R N -0.477 119.990 120.500 -0.056 0.000 2.091 119 R HA -0.108 4.235 4.340 0.004 0.000 0.238 119 R C 2.413 178.638 176.300 -0.125 0.000 1.136 119 R CA 1.287 57.350 56.100 -0.062 0.000 0.959 119 R CB -0.439 29.886 30.300 0.042 0.000 0.856 119 R HN 0.516 nan 8.270 nan 0.000 0.437 120 A N 0.176 122.943 122.820 -0.089 0.000 1.929 120 A HA -0.093 4.230 4.320 0.004 0.000 0.216 120 A C 2.106 179.615 177.584 -0.126 0.000 1.176 120 A CA 1.569 53.556 52.037 -0.084 0.000 0.628 120 A CB -0.517 18.453 19.000 -0.051 0.000 0.816 120 A HN 0.236 nan 8.150 nan 0.000 0.444 121 T N 0.219 114.677 114.554 -0.160 0.000 2.821 121 T HA 0.045 4.397 4.350 0.004 0.000 0.267 121 T C 2.200 176.737 174.700 -0.271 0.000 1.046 121 T CA 1.312 63.298 62.100 -0.190 0.000 1.139 121 T CB -0.332 68.422 68.868 -0.189 0.000 0.871 121 T HN 0.560 nan 8.240 nan 0.000 0.454 122 A N 1.240 123.820 122.820 -0.400 0.000 1.933 122 A HA -0.065 4.257 4.320 0.004 0.000 0.218 122 A C 2.584 180.001 177.584 -0.278 0.000 1.175 122 A CA 1.782 53.507 52.037 -0.521 0.000 0.628 122 A CB -0.724 17.591 19.000 -1.142 0.000 0.814 122 A HN 0.430 nan 8.150 nan 0.000 0.444 123 S N -0.264 115.319 115.700 -0.195 0.000 2.387 123 S HA 0.047 4.519 4.470 0.004 0.000 0.226 123 S C 2.239 176.786 174.600 -0.088 0.000 1.026 123 S CA 0.947 59.087 58.200 -0.101 0.000 0.972 123 S CB -0.349 62.813 63.200 -0.064 0.000 0.814 123 S HN 0.776 nan 8.310 nan 0.000 0.477 124 A N 0.904 123.663 122.820 -0.102 0.000 2.015 124 A HA 0.105 4.428 4.320 0.004 0.000 0.219 124 A C 1.839 179.374 177.584 -0.082 0.000 1.163 124 A CA 0.942 52.931 52.037 -0.080 0.000 0.646 124 A CB -0.432 18.519 19.000 -0.081 0.000 0.806 124 A HN 0.473 nan 8.150 nan 0.000 0.448 125 L N -1.593 119.562 121.223 -0.114 0.000 2.592 125 L HA 0.234 4.576 4.340 0.004 0.000 0.227 125 L C 1.560 178.391 176.870 -0.065 0.000 1.127 125 L CA 0.513 55.292 54.840 -0.101 0.000 0.884 125 L CB 0.059 42.021 42.059 -0.161 0.000 1.065 125 L HN 0.542 nan 8.230 nan 0.000 0.457 126 G N 0.646 109.411 108.800 -0.058 0.000 2.137 126 G HA2 -0.248 3.714 3.960 0.004 0.000 0.237 126 G HA3 -0.248 3.714 3.960 0.004 0.000 0.237 126 G C 0.120 175.017 174.900 -0.004 0.000 1.002 126 G CA -0.088 44.998 45.100 -0.024 0.000 0.702 126 G HN 0.213 nan 8.290 nan 0.000 0.515 127 L N -0.253 120.957 121.223 -0.022 0.000 2.399 127 L HA 0.825 5.167 4.340 0.004 0.000 0.265 127 L C 0.896 177.840 176.870 0.124 0.000 1.089 127 L CA -1.172 53.696 54.840 0.048 0.000 0.802 127 L CB 1.565 43.638 42.059 0.023 0.000 1.180 127 L HN 0.303 nan 8.230 nan 0.000 0.454 128 V N -2.081 117.953 119.914 0.201 0.000 2.962 128 V HA 0.773 4.895 4.120 0.004 0.000 0.313 128 V C 0.135 176.353 176.094 0.207 0.000 1.099 128 V CA -0.739 61.690 62.300 0.215 0.000 0.971 128 V CB 1.434 33.313 31.823 0.093 0.000 1.028 128 V HN 0.777 nan 8.190 nan 0.000 0.430 129 G N 0.817 109.653 108.800 0.061 0.000 2.343 129 G HA2 0.462 4.424 3.960 0.004 0.000 0.254 129 G HA3 0.462 4.424 3.960 0.004 0.000 0.254 129 G C 0.539 175.350 174.900 -0.148 0.000 1.277 129 G CA 0.297 45.234 45.100 -0.272 0.000 0.909 129 G HN 1.934 nan 8.290 nan 0.000 0.502 130 V N -0.211 119.597 119.914 -0.177 0.000 3.502 130 V HA 0.531 4.653 4.120 0.004 0.000 0.288 130 V C 0.584 176.602 176.094 -0.126 0.000 1.461 130 V CA -0.078 62.151 62.300 -0.119 0.000 1.029 130 V CB -0.287 31.477 31.823 -0.098 0.000 0.843 130 V HN 0.617 nan 8.190 nan 0.000 0.438 131 R N 0.541 120.945 120.500 -0.160 0.000 2.584 131 R HA 0.560 4.903 4.340 0.004 0.000 0.276 131 R C -1.513 174.767 176.300 -0.034 0.000 1.046 131 R CA -0.289 55.749 56.100 -0.104 0.000 0.906 131 R CB 2.295 32.489 30.300 -0.176 0.000 1.215 131 R HN 0.461 nan 8.270 nan 0.000 0.449 132 E N 3.967 124.190 120.200 0.039 0.000 2.185 132 E HA 0.226 4.579 4.350 0.004 0.000 0.261 132 E C -1.452 175.242 176.600 0.156 0.000 0.879 132 E CA -0.869 55.584 56.400 0.089 0.000 0.756 132 E CB 2.130 31.856 29.700 0.044 0.000 1.152 132 E HN 0.257 nan 8.360 nan 0.000 0.416 133 L N 5.351 126.715 121.223 0.235 0.000 2.276 133 L HA 0.454 4.797 4.340 0.004 0.000 0.286 133 L C -1.101 175.895 176.870 0.210 0.000 1.024 133 L CA -0.223 54.757 54.840 0.232 0.000 0.826 133 L CB 0.645 42.840 42.059 0.226 0.000 1.211 133 L HN 0.496 nan 8.230 nan 0.000 0.422 134 I N 4.375 125.048 120.570 0.172 0.000 2.365 134 I HA 0.286 4.458 4.170 0.004 0.000 0.291 134 I C 0.081 176.245 176.117 0.079 0.000 1.004 134 I CA -0.310 61.063 61.300 0.122 0.000 1.311 134 I CB 1.317 39.369 38.000 0.087 0.000 1.401 134 I HN 0.610 nan 8.210 nan 0.000 0.491 135 Q N 7.283 127.088 119.800 0.008 0.000 2.278 135 Q HA 0.530 4.872 4.340 0.004 0.000 0.257 135 Q C -1.219 174.722 176.000 -0.098 0.000 0.928 135 Q CA -0.577 55.070 55.803 -0.261 0.000 0.932 135 Q CB 1.270 29.796 28.738 -0.355 0.000 1.221 135 Q HN 0.615 nan 8.270 nan 0.000 0.434 136 M N 2.827 122.335 119.600 -0.154 0.000 2.644 136 M HA 0.603 5.086 4.480 0.004 0.000 0.316 136 M C -0.517 175.823 176.300 0.067 0.000 1.200 136 M CA -0.600 54.703 55.300 0.005 0.000 0.944 136 M CB 2.281 34.884 32.600 0.005 0.000 1.691 136 M HN 0.487 nan 8.290 nan 0.000 0.471 137 R N 0.450 121.055 120.500 0.175 0.000 2.799 137 R HA 0.690 5.033 4.340 0.004 0.000 0.270 137 R C -1.222 175.032 176.300 -0.077 0.000 1.010 137 R CA -1.038 55.101 56.100 0.066 0.000 0.916 137 R CB 3.122 33.325 30.300 -0.163 0.000 1.228 137 R HN 0.622 nan 8.270 nan 0.000 0.469 138 R N 1.737 122.027 120.500 -0.349 0.000 2.604 138 R HA 0.441 4.783 4.340 0.004 0.000 0.281 138 R C -2.876 173.231 176.300 -0.321 0.000 1.020 138 R CA -1.780 53.996 56.100 -0.539 0.000 0.899 138 R CB 2.399 31.940 30.300 -1.265 0.000 1.205 138 R HN 0.326 nan 8.270 nan 0.000 0.450 139 P HA 0.145 nan 4.420 nan 0.000 0.274 139 P C -0.281 176.930 177.300 -0.149 0.000 1.246 139 P CA -0.328 62.683 63.100 -0.150 0.000 0.795 139 P CB 0.612 32.250 31.700 -0.104 0.000 1.006 140 L N 0.776 121.937 121.223 -0.103 0.000 3.036 140 L HA 0.281 4.623 4.340 0.004 0.000 0.237 140 L C 0.962 177.797 176.870 -0.059 0.000 1.319 140 L CA 0.109 54.901 54.840 -0.080 0.000 1.112 140 L CB -0.493 41.531 42.059 -0.058 0.000 1.480 140 L HN 0.269 nan 8.230 nan 0.000 0.506 141 R N -0.494 119.968 120.500 -0.064 0.000 2.797 141 R HA 0.272 4.614 4.340 0.004 0.000 0.251 141 R C -0.178 176.093 176.300 -0.047 0.000 1.107 141 R CA -0.944 55.128 56.100 -0.046 0.000 1.084 141 R CB 0.833 31.107 30.300 -0.043 0.000 1.205 141 R HN 0.137 nan 8.270 nan 0.000 0.515 142 D N 2.153 122.532 120.400 -0.034 0.000 2.755 142 D HA -0.170 4.472 4.640 0.004 0.000 0.227 142 D C 0.294 176.576 176.300 -0.030 0.000 1.211 142 D CA 0.831 54.813 54.000 -0.029 0.000 0.663 142 D CB -0.806 39.976 40.800 -0.031 0.000 0.983 142 D HN 0.306 nan 8.370 nan 0.000 0.407 143 I N -2.027 118.529 120.570 -0.023 0.000 2.836 143 I HA 0.292 4.464 4.170 0.004 0.000 0.285 143 I C -1.939 174.177 176.117 -0.002 0.000 1.174 143 I CA -1.340 59.951 61.300 -0.015 0.000 1.405 143 I CB -0.833 37.163 38.000 -0.006 0.000 1.385 143 I HN -0.209 nan 8.210 nan 0.000 0.594 144 P HA 0.355 nan 4.420 nan 0.000 0.274 144 P C -1.155 176.159 177.300 0.023 0.000 1.246 144 P CA -0.194 62.917 63.100 0.020 0.000 0.795 144 P CB 0.415 32.137 31.700 0.036 0.000 1.006 145 E N 1.372 121.587 120.200 0.024 0.000 2.102 145 E HA 0.313 4.665 4.350 0.004 0.000 0.263 145 E C -2.090 174.528 176.600 0.030 0.000 0.894 145 E CA -1.582 54.833 56.400 0.024 0.000 0.746 145 E CB 0.082 29.793 29.700 0.018 0.000 1.129 145 E HN 0.360 nan 8.360 nan 0.000 0.416 146 P HA 0.202 nan 4.420 nan 0.000 0.284 146 P C -0.712 176.610 177.300 0.036 0.000 1.253 146 P CA -0.658 62.467 63.100 0.041 0.000 0.800 146 P CB 1.239 32.971 31.700 0.054 0.000 0.961 147 T N 3.568 118.142 114.554 0.033 0.000 2.738 147 T HA 0.397 4.750 4.350 0.004 0.000 0.298 147 T C 0.545 175.264 174.700 0.032 0.000 0.962 147 T CA -0.224 61.894 62.100 0.029 0.000 0.972 147 T CB -0.104 68.778 68.868 0.024 0.000 0.928 147 T HN 0.253 nan 8.240 nan 0.000 0.474 148 I N 5.988 126.578 120.570 0.033 0.000 2.297 148 I HA 0.272 4.445 4.170 0.004 0.000 0.291 148 I C -1.806 174.330 176.117 0.032 0.000 1.033 148 I CA -2.308 59.014 61.300 0.037 0.000 1.253 148 I CB 1.031 39.057 38.000 0.043 0.000 1.396 148 I HN 0.377 nan 8.210 nan 0.000 0.476 149 P HA 0.091 nan 4.420 nan 0.000 0.269 149 P C -0.746 176.571 177.300 0.029 0.000 1.215 149 P CA -0.343 62.773 63.100 0.026 0.000 0.780 149 P CB 0.468 32.182 31.700 0.023 0.000 0.898 150 D N 0.411 120.826 120.400 0.025 0.000 2.414 150 D HA 0.301 4.943 4.640 0.004 0.000 0.242 150 D C 1.472 177.790 176.300 0.029 0.000 1.129 150 D CA 1.406 55.422 54.000 0.026 0.000 0.885 150 D CB 0.598 41.411 40.800 0.020 0.000 1.198 150 D HN 0.693 nan 8.370 nan 0.000 0.437 151 G N 0.605 109.425 108.800 0.034 0.000 2.176 151 G HA2 -0.204 3.758 3.960 0.004 0.000 0.232 151 G HA3 -0.204 3.758 3.960 0.004 0.000 0.232 151 G C -0.013 174.919 174.900 0.054 0.000 0.986 151 G CA 0.010 45.134 45.100 0.039 0.000 0.643 151 G HN 0.489 nan 8.290 nan 0.000 0.522 152 V N 1.227 121.176 119.914 0.058 0.000 2.588 152 V HA 0.747 4.870 4.120 0.004 0.000 0.304 152 V C 0.323 176.470 176.094 0.089 0.000 1.042 152 V CA -0.317 62.029 62.300 0.078 0.000 0.877 152 V CB 1.925 33.786 31.823 0.063 0.000 0.996 152 V HN 1.142 nan 8.190 nan 0.000 0.425 153 V N 3.038 123.030 119.914 0.130 0.000 2.680 153 V HA 0.792 4.915 4.120 0.004 0.000 0.309 153 V C -0.856 175.348 176.094 0.184 0.000 1.052 153 V CA -0.790 61.587 62.300 0.128 0.000 0.908 153 V CB 1.861 33.749 31.823 0.110 0.000 1.001 153 V HN 0.592 nan 8.190 nan 0.000 0.431 154 I N 4.682 125.340 120.570 0.147 0.000 2.441 154 I HA 0.870 5.043 4.170 0.004 0.000 0.295 154 I C 0.268 176.483 176.117 0.163 0.000 0.994 154 I CA -0.180 61.217 61.300 0.160 0.000 1.144 154 I CB 1.867 39.933 38.000 0.110 0.000 1.314 154 I HN 1.046 nan 8.210 nan 0.000 0.445 155 R N 2.076 122.700 120.500 0.206 0.000 2.909 155 R HA 0.863 5.206 4.340 0.004 0.000 0.262 155 R C -1.096 175.303 176.300 0.165 0.000 1.095 155 R CA -0.894 55.304 56.100 0.163 0.000 0.965 155 R CB 1.162 31.552 30.300 0.151 0.000 1.300 155 R HN 0.519 nan 8.270 nan 0.000 0.442 156 T N -2.874 111.760 114.554 0.133 0.000 2.927 156 T HA 0.334 4.687 4.350 0.004 0.000 0.286 156 T C -0.676 174.124 174.700 0.167 0.000 1.040 156 T CA -0.717 61.464 62.100 0.134 0.000 1.010 156 T CB 0.801 69.721 68.868 0.088 0.000 1.177 156 T HN 0.449 nan 8.240 nan 0.000 0.546 157 Y N 0.889 121.202 120.300 0.022 0.000 2.721 157 Y HA 0.365 4.918 4.550 0.006 0.000 0.329 157 Y C 1.100 177.024 175.900 0.040 0.000 1.211 157 Y CA 0.086 58.199 58.100 0.022 0.000 1.512 157 Y CB 0.204 38.658 38.460 -0.010 0.000 1.249 157 Y HN 0.832 nan 8.280 nan 0.000 0.549 158 A N 4.054 126.629 122.820 -0.408 0.000 2.252 158 A HA 0.582 4.904 4.320 0.004 0.000 0.213 158 A C 1.026 178.339 177.584 -0.451 0.000 1.188 158 A CA 0.734 52.586 52.037 -0.309 0.000 0.863 158 A CB -0.540 18.347 19.000 -0.188 0.000 0.893 158 A HN 1.423 nan 8.150 nan 0.000 0.495 159 G N -1.518 106.667 108.800 -1.024 0.000 2.315 159 G HA2 0.146 4.109 3.960 0.004 0.000 0.296 159 G HA3 0.146 4.109 3.960 0.004 0.000 0.296 159 G C 0.616 175.185 174.900 -0.551 0.000 1.289 159 G CA 0.423 45.159 45.100 -0.607 0.000 0.996 159 G HN 0.809 nan 8.290 nan 0.000 0.487 160 T N -1.357 113.099 114.554 -0.163 0.000 2.977 160 T HA -0.043 4.310 4.350 0.004 0.000 0.271 160 T C 2.528 177.192 174.700 -0.059 0.000 1.105 160 T CA 2.574 64.649 62.100 -0.043 0.000 1.116 160 T CB -0.512 68.354 68.868 -0.004 0.000 0.878 160 T HN 1.808 nan 8.240 nan 0.000 0.509 161 S N 1.275 116.910 115.700 -0.108 0.000 2.447 161 S HA -0.081 4.391 4.470 0.004 0.000 0.233 161 S C 1.444 176.019 174.600 -0.042 0.000 1.006 161 S CA 0.751 58.910 58.200 -0.067 0.000 0.957 161 S CB -0.304 62.849 63.200 -0.079 0.000 0.773 161 S HN 0.418 nan 8.310 nan 0.000 0.507 162 D N 1.505 121.854 120.400 -0.086 0.000 2.349 162 D HA 0.093 4.735 4.640 0.004 0.000 0.215 162 D C 0.889 177.246 176.300 0.095 0.000 1.016 162 D CA 0.314 54.325 54.000 0.020 0.000 0.870 162 D CB -0.184 40.598 40.800 -0.030 0.000 0.917 162 D HN 0.331 nan 8.370 nan 0.000 0.524 163 D N 0.809 121.265 120.400 0.093 0.000 2.144 163 D HA -0.107 4.535 4.640 0.004 0.000 0.199 163 D C 2.053 178.394 176.300 0.069 0.000 0.984 163 D CA 0.992 55.055 54.000 0.105 0.000 0.834 163 D CB -0.158 40.700 40.800 0.097 0.000 0.955 163 D HN 0.128 nan 8.370 nan 0.000 0.465 164 A N 1.165 124.021 122.820 0.061 0.000 1.883 164 A HA -0.198 4.124 4.320 0.004 0.000 0.217 164 A C 2.090 179.711 177.584 0.062 0.000 1.186 164 A CA 1.365 53.438 52.037 0.059 0.000 0.624 164 A CB -0.330 18.701 19.000 0.052 0.000 0.822 164 A HN 0.035 nan 8.150 nan 0.000 0.444 165 E N -0.669 119.574 120.200 0.072 0.000 2.106 165 E HA -0.128 4.224 4.350 0.004 0.000 0.192 165 E C 1.987 178.599 176.600 0.020 0.000 0.984 165 E CA 0.902 57.346 56.400 0.073 0.000 0.806 165 E CB -0.422 29.358 29.700 0.133 0.000 0.750 165 E HN 0.475 nan 8.360 nan 0.000 0.458 166 L N 0.898 122.105 121.223 -0.027 0.000 2.017 166 L HA -0.144 4.198 4.340 0.004 0.000 0.208 166 L C 2.304 179.111 176.870 -0.104 0.000 1.073 166 L CA 1.394 56.119 54.840 -0.192 0.000 0.745 166 L CB -0.583 41.326 42.059 -0.250 0.000 0.894 166 L HN 0.077 nan 8.230 nan 0.000 0.432 167 L N -1.000 120.230 121.223 0.011 0.000 2.046 167 L HA -0.212 4.130 4.340 0.004 0.000 0.208 167 L C 2.759 179.688 176.870 0.099 0.000 1.077 167 L CA 1.454 56.349 54.840 0.091 0.000 0.747 167 L CB -0.586 41.547 42.059 0.122 0.000 0.896 167 L HN 0.301 nan 8.230 nan 0.000 0.432 168 R N 0.104 120.652 120.500 0.080 0.000 2.083 168 R HA -0.167 4.176 4.340 0.004 0.000 0.237 168 R C 2.175 178.534 176.300 0.099 0.000 1.137 168 R CA 1.865 58.015 56.100 0.083 0.000 0.951 168 R CB -0.226 30.116 30.300 0.070 0.000 0.851 168 R HN 0.159 nan 8.270 nan 0.000 0.434 169 V N 1.349 121.335 119.914 0.119 0.000 2.379 169 V HA -0.207 3.916 4.120 0.004 0.000 0.245 169 V C 2.086 178.337 176.094 0.263 0.000 1.044 169 V CA 2.052 64.456 62.300 0.174 0.000 1.036 169 V CB -0.838 31.129 31.823 0.240 0.000 0.664 169 V HN 0.502 nan 8.190 nan 0.000 0.453 170 N N 1.004 119.904 118.700 0.333 0.000 2.043 170 N HA -0.203 4.539 4.740 0.004 0.000 0.193 170 N C 1.611 177.279 175.510 0.264 0.000 1.037 170 N CA 1.960 55.252 53.050 0.405 0.000 0.851 170 N CB -0.205 38.395 38.487 0.188 0.000 1.027 170 N HN 0.416 nan 8.380 nan 0.000 0.422 171 N N -0.055 118.743 118.700 0.162 0.000 2.244 171 N HA -0.036 4.707 4.740 0.004 0.000 0.183 171 N C 1.380 176.952 175.510 0.104 0.000 1.016 171 N CA 1.085 54.215 53.050 0.133 0.000 0.866 171 N CB -0.514 38.049 38.487 0.127 0.000 0.980 171 N HN 0.410 nan 8.380 nan 0.000 0.430 172 A N 0.722 123.589 122.820 0.080 0.000 1.872 172 A HA 0.161 4.483 4.320 0.004 0.000 0.214 172 A C 2.279 179.846 177.584 -0.028 0.000 1.187 172 A CA 1.615 53.670 52.037 0.031 0.000 0.614 172 A CB -0.741 18.274 19.000 0.024 0.000 0.826 172 A HN 0.276 nan 8.150 nan 0.000 0.442 173 A N -1.646 121.127 122.820 -0.078 0.000 1.968 173 A HA 0.165 4.488 4.320 0.004 0.000 0.217 173 A C 1.381 178.677 177.584 -0.480 0.000 1.169 173 A CA 0.939 52.784 52.037 -0.319 0.000 0.638 173 A CB -0.491 18.217 19.000 -0.486 0.000 0.812 173 A HN 0.469 nan 8.150 nan 0.000 0.446 174 F N 0.030 119.947 119.950 -0.054 0.000 2.684 174 F HA 0.467 4.998 4.527 0.006 0.000 0.298 174 F C 1.177 176.987 175.800 0.016 0.000 1.120 174 F CA -0.248 57.722 58.000 -0.049 0.000 1.332 174 F CB 0.135 39.029 39.000 -0.177 0.000 0.986 174 F HN 0.165 nan 8.300 nan 0.000 0.524 175 A N 0.417 123.306 122.820 0.115 0.000 2.548 175 A HA 0.383 4.706 4.320 0.004 0.000 0.247 175 A C 1.526 179.173 177.584 0.105 0.000 1.067 175 A CA 0.977 53.073 52.037 0.098 0.000 0.757 175 A CB -0.692 18.337 19.000 0.048 0.000 0.996 175 A HN 0.997 nan 8.150 nan 0.000 0.504 176 G N 0.995 109.864 108.800 0.114 0.000 2.199 176 G HA2 -0.240 3.722 3.960 0.004 0.000 0.254 176 G HA3 -0.240 3.722 3.960 0.004 0.000 0.254 176 G C 0.343 175.316 174.900 0.122 0.000 0.982 176 G CA 0.446 45.601 45.100 0.092 0.000 0.632 176 G HN 1.351 nan 8.290 nan 0.000 0.529 177 H N 2.733 121.867 119.070 0.107 0.000 2.767 177 H HA 0.288 4.845 4.556 0.003 0.000 0.316 177 H C -0.552 174.832 175.328 0.093 0.000 1.059 177 H CA -0.758 55.362 56.048 0.120 0.000 1.461 177 H CB 1.768 31.653 29.762 0.204 0.000 1.475 177 H HN 0.167 nan 8.280 nan 0.000 0.531 178 P HA -0.129 nan 4.420 nan 0.000 0.219 178 P C 0.230 177.670 177.300 0.232 0.000 1.146 178 P CA 1.299 64.447 63.100 0.080 0.000 0.808 178 P CB 0.675 32.355 31.700 -0.034 0.000 0.779 179 E N -1.551 118.929 120.200 0.466 0.000 2.421 179 E HA 0.017 4.369 4.350 0.004 0.000 0.209 179 E C 1.993 178.792 176.600 0.332 0.000 0.871 179 E CA 0.160 56.781 56.400 0.367 0.000 1.064 179 E CB -0.368 29.526 29.700 0.324 0.000 1.075 179 E HN 0.033 nan 8.360 nan 0.000 0.513 180 Q N 0.469 120.306 119.800 0.061 0.000 2.376 180 Q HA 0.200 4.542 4.340 0.004 0.000 0.206 180 Q C 0.645 176.333 176.000 -0.520 0.000 0.921 180 Q CA 0.569 56.011 55.803 -0.602 0.000 0.911 180 Q CB 0.369 28.175 28.738 -1.553 0.000 1.032 180 Q HN 0.167 nan 8.270 nan 0.000 0.510 181 G N -1.365 107.438 108.800 0.004 0.000 2.537 181 G HA2 0.419 4.381 3.960 0.004 0.000 0.273 181 G HA3 0.419 4.381 3.960 0.004 0.000 0.273 181 G C 0.210 175.237 174.900 0.212 0.000 1.189 181 G CA -0.294 44.869 45.100 0.106 0.000 0.881 181 G HN 0.531 nan 8.290 nan 0.000 0.535 182 G N -1.202 107.718 108.800 0.201 0.000 2.323 182 G HA2 -0.235 3.728 3.960 0.004 0.000 0.292 182 G HA3 -0.235 3.728 3.960 0.004 0.000 0.292 182 G C 0.168 175.281 174.900 0.355 0.000 1.040 182 G CA 0.297 45.538 45.100 0.234 0.000 0.942 182 G HN 0.482 nan 8.290 nan 0.000 0.506 183 W N 0.216 121.557 121.300 0.067 0.000 2.215 183 W HA 0.645 5.306 4.660 0.002 0.000 0.342 183 W C 1.167 177.715 176.519 0.048 0.000 1.237 183 W CA 0.200 57.577 57.345 0.053 0.000 1.283 183 W CB 0.978 30.473 29.460 0.059 0.000 1.131 183 W HN 0.573 nan 8.180 nan 0.000 0.606 184 T N -1.870 112.790 114.554 0.177 0.000 2.773 184 T HA 0.641 4.993 4.350 0.004 0.000 0.278 184 T C 0.799 175.534 174.700 0.059 0.000 1.011 184 T CA -0.188 61.972 62.100 0.100 0.000 1.014 184 T CB 1.298 70.191 68.868 0.042 0.000 1.293 184 T HN 0.404 nan 8.240 nan 0.000 0.554 185 A N 0.136 122.979 122.820 0.038 0.000 2.070 185 A HA 0.071 4.393 4.320 0.004 0.000 0.220 185 A C 2.240 179.802 177.584 -0.038 0.000 1.159 185 A CA 1.582 53.630 52.037 0.018 0.000 0.656 185 A CB -1.316 17.694 19.000 0.016 0.000 0.800 185 A HN 0.711 nan 8.150 nan 0.000 0.453 186 V N -0.467 119.408 119.914 -0.066 0.000 2.343 186 V HA -0.304 3.819 4.120 0.004 0.000 0.247 186 V C 2.681 178.659 176.094 -0.194 0.000 1.051 186 V CA 2.300 64.535 62.300 -0.109 0.000 1.036 186 V CB -0.801 30.963 31.823 -0.097 0.000 0.654 186 V HN 0.562 nan 8.190 nan 0.000 0.451 187 Q N -0.201 119.412 119.800 -0.313 0.000 2.084 187 Q HA -0.103 4.239 4.340 0.004 0.000 0.202 187 Q C 2.148 177.899 176.000 -0.415 0.000 0.978 187 Q CA 1.610 57.043 55.803 -0.616 0.000 0.844 187 Q CB -0.473 27.403 28.738 -1.437 0.000 0.898 187 Q HN 0.553 nan 8.270 nan 0.000 0.426 188 L N -0.462 120.666 121.223 -0.158 0.000 2.046 188 L HA -0.177 4.165 4.340 0.004 0.000 0.208 188 L C 2.296 179.106 176.870 -0.099 0.000 1.077 188 L CA 1.121 55.971 54.840 0.016 0.000 0.747 188 L CB -0.753 41.337 42.059 0.052 0.000 0.896 188 L HN 0.237 nan 8.230 nan 0.000 0.432 189 A N 0.876 123.621 122.820 -0.125 0.000 1.902 189 A HA -0.235 4.088 4.320 0.004 0.000 0.217 189 A C 2.188 179.665 177.584 -0.178 0.000 1.181 189 A CA 1.813 53.760 52.037 -0.150 0.000 0.623 189 A CB -0.572 18.364 19.000 -0.107 0.000 0.818 189 A HN 0.651 nan 8.150 nan 0.000 0.443 190 E N -0.373 119.724 120.200 -0.171 0.000 2.204 190 E HA -0.185 4.167 4.350 0.004 0.000 0.194 190 E C 1.926 178.414 176.600 -0.187 0.000 0.989 190 E CA 1.114 57.416 56.400 -0.164 0.000 0.824 190 E CB -0.240 29.368 29.700 -0.153 0.000 0.756 190 E HN 0.612 nan 8.360 nan 0.000 0.477 191 R N 0.283 120.672 120.500 -0.185 0.000 2.173 191 R HA 0.183 4.525 4.340 0.004 0.000 0.208 191 R C 2.384 178.420 176.300 -0.439 0.000 1.035 191 R CA 0.403 56.372 56.100 -0.218 0.000 1.004 191 R CB 0.047 30.360 30.300 0.023 0.000 0.917 191 R HN 0.061 nan 8.270 nan 0.000 0.462 192 R N -0.138 120.045 120.500 -0.528 0.000 2.189 192 R HA -0.044 4.299 4.340 0.004 0.000 0.223 192 R C 1.874 177.891 176.300 -0.472 0.000 1.092 192 R CA 1.267 56.810 56.100 -0.929 0.000 0.989 192 R CB -0.118 29.683 30.300 -0.832 0.000 0.876 192 R HN 0.261 nan 8.270 nan 0.000 0.457 193 G N 0.575 109.179 108.800 -0.327 0.000 2.920 193 G HA2 -0.073 3.890 3.960 0.004 0.000 0.208 193 G HA3 -0.073 3.890 3.960 0.004 0.000 0.208 193 G C 0.260 175.016 174.900 -0.240 0.000 1.159 193 G CA -0.178 44.791 45.100 -0.218 0.000 0.784 193 G HN 0.130 nan 8.290 nan 0.000 0.535 194 E N 0.238 120.201 120.200 -0.395 0.000 2.383 194 E HA 0.306 4.658 4.350 0.004 0.000 0.264 194 E C 1.363 177.691 176.600 -0.453 0.000 1.050 194 E CA 0.135 56.226 56.400 -0.515 0.000 0.896 194 E CB 1.473 30.570 29.700 -1.006 0.000 0.982 194 E HN 0.050 nan 8.360 nan 0.000 0.424 195 A N 4.421 127.081 122.820 -0.267 0.000 1.986 195 A HA -0.169 4.153 4.320 0.004 0.000 0.220 195 A C 1.661 179.212 177.584 -0.056 0.000 1.171 195 A CA 1.417 53.391 52.037 -0.105 0.000 0.640 195 A CB -0.672 18.325 19.000 -0.005 0.000 0.811 195 A HN 0.838 nan 8.150 nan 0.000 0.451 196 W N -2.683 118.612 121.300 -0.008 0.000 3.047 196 W HA 0.256 4.917 4.660 0.002 0.000 0.250 196 W C 0.231 176.753 176.519 0.004 0.000 1.314 196 W CA -0.819 56.502 57.345 -0.041 0.000 1.540 196 W CB -1.021 28.352 29.460 -0.144 0.000 1.127 196 W HN 0.204 nan 8.180 nan 0.000 0.679 197 F N 4.385 124.079 119.950 -0.427 0.000 2.578 197 F HA 0.154 4.683 4.527 0.002 0.000 0.381 197 F C -0.282 175.534 175.800 0.026 0.000 1.069 197 F CA 0.388 58.247 58.000 -0.235 0.000 1.231 197 F CB 0.400 39.179 39.000 -0.369 0.000 1.086 197 F HN -0.223 nan 8.300 nan 0.000 0.564 198 D N 8.684 128.546 120.400 -0.897 0.000 2.602 198 D HA 0.268 4.910 4.640 0.004 0.000 0.245 198 D C -2.038 173.789 176.300 -0.789 0.000 1.325 198 D CA -2.074 51.578 54.000 -0.580 0.000 0.952 198 D CB 2.092 42.781 40.800 -0.186 0.000 1.317 198 D HN 0.221 nan 8.370 nan 0.000 0.577 199 P HA -0.085 nan 4.420 nan 0.000 0.220 199 P C 0.546 177.795 177.300 -0.086 0.000 1.148 199 P CA 0.707 63.673 63.100 -0.225 0.000 0.803 199 P CB 0.599 32.401 31.700 0.171 0.000 0.782 200 D N -0.138 120.212 120.400 -0.082 0.000 2.310 200 D HA -0.036 4.606 4.640 0.004 0.000 0.212 200 D C 2.003 178.285 176.300 -0.029 0.000 0.965 200 D CA 1.136 55.120 54.000 -0.026 0.000 0.879 200 D CB -0.637 40.151 40.800 -0.019 0.000 0.921 200 D HN 0.279 nan 8.370 nan 0.000 0.510 201 G N -0.022 108.740 108.800 -0.064 0.000 3.088 201 G HA2 0.104 4.067 3.960 0.004 0.000 0.217 201 G HA3 0.104 4.067 3.960 0.004 0.000 0.217 201 G C 0.268 175.187 174.900 0.031 0.000 1.159 201 G CA -0.183 44.912 45.100 -0.007 0.000 0.760 201 G HN 0.096 nan 8.290 nan 0.000 0.550 202 L N 1.725 122.920 121.223 -0.046 0.000 2.277 202 L HA 0.598 4.941 4.340 0.004 0.000 0.284 202 L C -0.630 176.260 176.870 0.034 0.000 1.028 202 L CA -1.525 53.261 54.840 -0.090 0.000 0.835 202 L CB 0.638 42.437 42.059 -0.435 0.000 1.215 202 L HN -0.061 nan 8.230 nan 0.000 0.425 203 I N 5.915 126.544 120.570 0.098 0.000 2.353 203 I HA 0.356 4.528 4.170 0.004 0.000 0.293 203 I C -0.466 175.744 176.117 0.155 0.000 0.992 203 I CA -0.331 61.038 61.300 0.116 0.000 1.268 203 I CB 1.173 39.228 38.000 0.091 0.000 1.387 203 I HN 0.438 nan 8.210 nan 0.000 0.478 204 L N 6.096 127.388 121.223 0.114 0.000 2.346 204 L HA 0.764 5.106 4.340 0.004 0.000 0.276 204 L C -0.180 176.660 176.870 -0.049 0.000 1.006 204 L CA -0.733 54.103 54.840 -0.006 0.000 0.817 204 L CB 1.877 43.898 42.059 -0.062 0.000 1.272 204 L HN 0.638 nan 8.230 nan 0.000 0.421 205 A N 3.314 126.040 122.820 -0.156 0.000 2.291 205 A HA 0.791 5.114 4.320 0.004 0.000 0.311 205 A C -1.145 176.334 177.584 -0.175 0.000 1.224 205 A CA -0.258 51.746 52.037 -0.056 0.000 0.821 205 A CB 0.288 19.290 19.000 0.003 0.000 1.172 205 A HN 0.489 nan 8.150 nan 0.000 0.494 206 F N 1.267 121.256 119.950 0.065 0.000 2.492 206 F HA 0.600 5.130 4.527 0.004 0.000 0.327 206 F C 1.186 177.010 175.800 0.040 0.000 1.079 206 F CA -0.293 57.737 58.000 0.052 0.000 0.967 206 F CB 1.998 41.023 39.000 0.041 0.000 1.169 206 F HN 0.661 nan 8.300 nan 0.000 0.472 207 G N 0.858 109.806 108.800 0.248 0.000 2.483 207 G HA2 0.365 4.327 3.960 0.004 0.000 0.248 207 G HA3 0.365 4.327 3.960 0.004 0.000 0.248 207 G C -1.417 173.557 174.900 0.125 0.000 1.248 207 G CA -0.095 45.090 45.100 0.142 0.000 0.838 207 G HN 0.542 nan 8.290 nan 0.000 0.566 208 D N -0.032 120.418 120.400 0.083 0.000 2.527 208 D HA 0.355 4.998 4.640 0.004 0.000 0.233 208 D C 1.485 177.809 176.300 0.039 0.000 1.063 208 D CA -0.228 53.806 54.000 0.056 0.000 0.880 208 D CB 2.121 42.951 40.800 0.051 0.000 1.457 208 D HN 0.261 nan 8.370 nan 0.000 0.475 209 S N 2.304 118.020 115.700 0.027 0.000 2.545 209 S HA -0.251 4.222 4.470 0.004 0.000 0.311 209 S C -0.948 173.665 174.600 0.021 0.000 1.239 209 S CA 2.591 60.803 58.200 0.020 0.000 1.200 209 S CB -1.037 62.170 63.200 0.013 0.000 1.217 209 S HN 0.556 nan 8.310 nan 0.000 0.441 210 P HA -0.121 nan 4.420 nan 0.000 0.217 210 P C 0.289 177.602 177.300 0.020 0.000 1.158 210 P CA 1.312 64.423 63.100 0.019 0.000 0.887 210 P CB -0.126 31.586 31.700 0.020 0.000 0.792 211 R N -0.277 120.238 120.500 0.026 0.000 2.679 211 R HA 0.053 4.396 4.340 0.004 0.000 0.269 211 R C 1.612 177.928 176.300 0.025 0.000 1.076 211 R CA -0.175 55.941 56.100 0.026 0.000 1.160 211 R CB 0.000 30.320 30.300 0.034 0.000 1.054 211 R HN 0.174 nan 8.270 nan 0.000 0.507 212 E N 1.569 121.783 120.200 0.023 0.000 2.097 212 E HA -0.230 4.122 4.350 0.004 0.000 0.196 212 E C -0.039 176.576 176.600 0.026 0.000 1.000 212 E CA 1.409 57.822 56.400 0.021 0.000 0.804 212 E CB 0.266 29.977 29.700 0.019 0.000 0.740 212 E HN 0.306 nan 8.360 nan 0.000 0.454 213 R N 1.316 121.837 120.500 0.034 0.000 2.477 213 R HA 0.270 4.613 4.340 0.004 0.000 0.285 213 R C -2.416 173.916 176.300 0.054 0.000 1.415 213 R CA -1.697 54.427 56.100 0.042 0.000 1.446 213 R CB 1.467 31.794 30.300 0.046 0.000 1.110 213 R HN 0.156 nan 8.270 nan 0.000 0.590 214 P HA -0.025 nan 4.420 nan 0.000 0.268 214 P C 0.653 177.984 177.300 0.052 0.000 1.205 214 P CA 0.805 63.933 63.100 0.046 0.000 0.771 214 P CB 1.150 32.865 31.700 0.024 0.000 0.858 215 G N 1.655 110.496 108.800 0.069 0.000 2.179 215 G HA2 -0.266 3.697 3.960 0.004 0.000 0.260 215 G HA3 -0.266 3.697 3.960 0.004 0.000 0.260 215 G C 0.349 175.376 174.900 0.211 0.000 0.977 215 G CA 0.153 45.284 45.100 0.052 0.000 0.641 215 G HN 0.746 nan 8.290 nan 0.000 0.533 216 R N -0.022 120.613 120.500 0.225 0.000 2.357 216 R HA 0.675 5.018 4.340 0.004 0.000 0.296 216 R C 0.366 176.841 176.300 0.291 0.000 1.052 216 R CA -0.790 55.446 56.100 0.227 0.000 0.988 216 R CB 0.541 30.915 30.300 0.123 0.000 1.025 216 R HN 0.319 nan 8.270 nan 0.000 0.469 217 L N 5.098 126.438 121.223 0.194 0.000 2.410 217 L HA 0.157 4.500 4.340 0.004 0.000 0.273 217 L C 0.000 176.839 176.870 -0.051 0.000 1.152 217 L CA 0.650 55.404 54.840 -0.144 0.000 0.855 217 L CB 0.649 42.569 42.059 -0.232 0.000 1.129 217 L HN 0.849 nan 8.230 nan 0.000 0.463 218 L N 4.282 125.458 121.223 -0.078 0.000 2.357 218 L HA 0.480 4.822 4.340 0.004 0.000 0.211 218 L C 0.977 177.837 176.870 -0.017 0.000 1.075 218 L CA 0.426 55.255 54.840 -0.018 0.000 0.830 218 L CB -0.216 41.840 42.059 -0.004 0.000 0.996 218 L HN 0.824 nan 8.230 nan 0.000 0.467 219 G N -0.371 108.419 108.800 -0.018 0.000 2.451 219 G HA2 0.465 4.428 3.960 0.004 0.000 0.292 219 G HA3 0.465 4.428 3.960 0.004 0.000 0.292 219 G C -1.926 173.054 174.900 0.133 0.000 1.427 219 G CA -0.466 44.650 45.100 0.027 0.000 0.792 219 G HN -0.040 nan 8.290 nan 0.000 0.498 220 F N -1.575 118.378 119.950 0.005 0.000 2.686 220 F HA 0.838 5.367 4.527 0.003 0.000 0.311 220 F C -1.060 174.853 175.800 0.189 0.000 1.128 220 F CA -1.247 56.787 58.000 0.057 0.000 0.946 220 F CB 2.020 41.040 39.000 0.034 0.000 1.336 220 F HN 0.743 nan 8.300 nan 0.000 0.457 221 H N 1.536 120.760 119.070 0.258 0.000 3.013 221 H HA 0.214 4.772 4.556 0.003 0.000 0.326 221 H C -2.057 173.522 175.328 0.418 0.000 0.973 221 H CA -0.717 55.464 56.048 0.222 0.000 1.369 221 H CB 1.070 30.915 29.762 0.138 0.000 1.598 221 H HN 0.809 nan 8.280 nan 0.000 0.518 222 W N 7.237 128.890 121.300 0.589 0.000 2.316 222 W HA 0.217 4.883 4.660 0.009 0.000 0.308 222 W C -0.482 176.265 176.519 0.380 0.000 1.106 222 W CA -0.645 56.981 57.345 0.469 0.000 1.262 222 W CB 0.925 30.753 29.460 0.613 0.000 1.233 222 W HN 0.646 nan 8.180 nan 0.000 0.447 223 T N 2.448 117.317 114.554 0.525 0.000 2.943 223 T HA 0.609 4.962 4.350 0.004 0.000 0.284 223 T C -0.734 174.083 174.700 0.194 0.000 1.015 223 T CA -0.804 61.441 62.100 0.242 0.000 1.042 223 T CB 2.589 71.458 68.868 0.002 0.000 1.055 223 T HN 0.475 nan 8.240 nan 0.000 0.500 224 K N 1.353 121.745 120.400 -0.013 0.000 2.513 224 K HA 0.565 4.888 4.320 0.004 0.000 0.251 224 K C -1.850 174.661 176.600 -0.148 0.000 0.939 224 K CA -0.899 55.232 56.287 -0.260 0.000 0.793 224 K CB 2.346 34.255 32.500 -0.985 0.000 1.241 224 K HN 0.526 nan 8.250 nan 0.000 0.431 225 V N 4.610 124.478 119.914 -0.076 0.000 2.407 225 V HA 0.215 4.338 4.120 0.004 0.000 0.278 225 V C 0.004 176.064 176.094 -0.057 0.000 1.037 225 V CA -0.674 61.625 62.300 -0.002 0.000 0.900 225 V CB 1.014 32.862 31.823 0.041 0.000 0.983 225 V HN 0.762 nan 8.190 nan 0.000 0.459 226 H N 7.715 126.719 119.070 -0.110 0.000 2.848 226 H HA 0.110 4.666 4.556 -0.000 0.000 0.317 226 H C -1.340 174.009 175.328 0.036 0.000 1.046 226 H CA -1.123 54.875 56.048 -0.083 0.000 1.470 226 H CB 1.705 31.409 29.762 -0.096 0.000 1.483 226 H HN 0.505 nan 8.280 nan 0.000 0.548 227 P HA -0.098 nan 4.420 nan 0.000 0.222 227 P C 0.589 177.950 177.300 0.103 0.000 1.153 227 P CA 0.924 64.089 63.100 0.108 0.000 0.798 227 P CB 0.401 32.169 31.700 0.112 0.000 0.796 228 D N -1.337 119.155 120.400 0.152 0.000 2.427 228 D HA 0.026 4.669 4.640 0.004 0.000 0.224 228 D C -0.533 175.655 176.300 -0.186 0.000 1.157 228 D CA -0.325 53.686 54.000 0.019 0.000 0.828 228 D CB -0.843 39.956 40.800 -0.001 0.000 0.974 228 D HN 0.214 nan 8.370 nan 0.000 0.498 229 H N 0.750 119.846 119.070 0.044 0.000 3.240 229 H HA 0.320 4.874 4.556 -0.005 0.000 0.326 229 H C -2.417 172.915 175.328 0.007 0.000 1.015 229 H CA -1.281 54.776 56.048 0.014 0.000 1.504 229 H CB 1.651 31.404 29.762 -0.015 0.000 1.754 229 H HN -0.066 nan 8.280 nan 0.000 0.505 230 P HA 0.075 nan 4.420 nan 0.000 0.266 230 P C 0.869 178.190 177.300 0.036 0.000 1.195 230 P CA 0.640 63.765 63.100 0.041 0.000 0.768 230 P CB 0.800 32.509 31.700 0.015 0.000 0.838 231 G N 1.724 110.538 108.800 0.022 0.000 2.283 231 G HA2 -0.241 3.721 3.960 0.004 0.000 0.280 231 G HA3 -0.241 3.721 3.960 0.004 0.000 0.280 231 G C -0.238 174.651 174.900 -0.019 0.000 1.029 231 G CA -0.048 45.053 45.100 0.001 0.000 0.840 231 G HN 0.552 nan 8.290 nan 0.000 0.505 232 L N 0.345 121.563 121.223 -0.008 0.000 2.343 232 L HA 0.686 5.029 4.340 0.004 0.000 0.278 232 L C 0.808 177.658 176.870 -0.033 0.000 0.996 232 L CA -0.292 54.503 54.840 -0.074 0.000 0.831 232 L CB 1.602 43.566 42.059 -0.158 0.000 1.232 232 L HN 0.227 nan 8.230 nan 0.000 0.413 233 G N 2.410 111.182 108.800 -0.047 0.000 2.597 233 G HA2 0.609 4.572 3.960 0.004 0.000 0.317 233 G HA3 0.609 4.572 3.960 0.004 0.000 0.317 233 G C -1.608 173.292 174.900 -0.000 0.000 1.230 233 G CA -0.280 44.826 45.100 0.011 0.000 0.996 233 G HN 0.550 nan 8.290 nan 0.000 0.490 234 E N -0.782 119.447 120.200 0.049 0.000 2.343 234 E HA 0.375 4.727 4.350 0.004 0.000 0.278 234 E C -1.343 175.342 176.600 0.141 0.000 0.910 234 E CA -0.688 55.746 56.400 0.057 0.000 0.757 234 E CB 2.588 32.352 29.700 0.106 0.000 1.218 234 E HN 0.205 nan 8.360 nan 0.000 0.435 235 V N 5.892 125.885 119.914 0.133 0.000 2.276 235 V HA 0.003 4.125 4.120 0.004 0.000 0.249 235 V C 0.486 176.674 176.094 0.156 0.000 1.160 235 V CA 0.125 62.570 62.300 0.242 0.000 1.042 235 V CB -0.549 31.233 31.823 -0.069 0.000 1.224 235 V HN 0.706 nan 8.190 nan 0.000 0.496 236 Y N 5.315 125.662 120.300 0.078 0.000 2.184 236 Y HA 0.106 4.657 4.550 0.001 0.000 0.290 236 Y C 0.761 176.651 175.900 -0.017 0.000 1.129 236 Y CA 1.157 59.222 58.100 -0.058 0.000 1.144 236 Y CB 0.642 38.947 38.460 -0.259 0.000 0.995 236 Y HN 0.323 nan 8.280 nan 0.000 0.513 237 V N 1.871 121.849 119.914 0.107 0.000 2.711 237 V HA 0.320 4.442 4.120 0.004 0.000 0.304 237 V C -1.659 174.500 176.094 0.109 0.000 1.097 237 V CA -0.905 61.403 62.300 0.013 0.000 0.906 237 V CB 1.695 33.597 31.823 0.130 0.000 1.015 237 V HN 0.087 nan 8.190 nan 0.000 0.427 238 L N 4.242 125.439 121.223 -0.044 0.000 2.376 238 L HA 1.030 5.373 4.340 0.004 0.000 0.275 238 L C -0.037 176.645 176.870 -0.313 0.000 0.987 238 L CA 0.284 54.982 54.840 -0.236 0.000 0.828 238 L CB 1.757 43.679 42.059 -0.229 0.000 1.249 238 L HN 0.786 nan 8.230 nan 0.000 0.409 239 G N 3.794 112.191 108.800 -0.671 0.000 2.746 239 G HA2 0.624 4.587 3.960 0.004 0.000 0.297 239 G HA3 0.624 4.587 3.960 0.004 0.000 0.297 239 G C -2.124 172.499 174.900 -0.463 0.000 1.426 239 G CA -0.524 44.214 45.100 -0.604 0.000 0.989 239 G HN 0.486 nan 8.290 nan 0.000 0.520 240 V N 1.653 121.373 119.914 -0.323 0.000 2.604 240 V HA 0.354 4.477 4.120 0.004 0.000 0.305 240 V C -0.369 175.639 176.094 -0.142 0.000 1.043 240 V CA -0.907 61.282 62.300 -0.185 0.000 0.888 240 V CB 1.845 33.573 31.823 -0.159 0.000 0.995 240 V HN 0.839 nan 8.190 nan 0.000 0.429 241 D N 5.818 126.178 120.400 -0.067 0.000 2.533 241 D HA 0.052 4.695 4.640 0.004 0.000 0.236 241 D C -1.567 174.694 176.300 -0.065 0.000 1.137 241 D CA -1.213 52.762 54.000 -0.042 0.000 0.867 241 D CB 1.852 42.649 40.800 -0.005 0.000 1.170 241 D HN 0.206 nan 8.370 nan 0.000 0.474 242 P HA -0.151 nan 4.420 nan 0.000 0.216 242 P C 0.828 178.099 177.300 -0.048 0.000 1.150 242 P CA 1.928 64.986 63.100 -0.071 0.000 0.843 242 P CB 0.099 31.762 31.700 -0.061 0.000 0.787 243 A N -0.720 122.082 122.820 -0.030 0.000 2.125 243 A HA 0.067 4.390 4.320 0.004 0.000 0.219 243 A C 1.928 179.500 177.584 -0.020 0.000 1.156 243 A CA 1.706 53.732 52.037 -0.018 0.000 0.671 243 A CB -1.017 17.980 19.000 -0.005 0.000 0.794 243 A HN 0.229 nan 8.150 nan 0.000 0.459 244 A N -1.315 121.488 122.820 -0.028 0.000 2.571 244 A HA 0.390 4.712 4.320 0.004 0.000 0.274 244 A C 0.604 178.163 177.584 -0.042 0.000 1.196 244 A CA -0.344 51.677 52.037 -0.026 0.000 0.957 244 A CB 0.040 19.030 19.000 -0.017 0.000 1.150 244 A HN 0.535 nan 8.150 nan 0.000 0.539 245 Q N -0.106 119.660 119.800 -0.056 0.000 2.382 245 Q HA 0.424 4.767 4.340 0.004 0.000 0.229 245 Q C -0.162 175.803 176.000 -0.059 0.000 1.006 245 Q CA -0.490 55.270 55.803 -0.073 0.000 0.916 245 Q CB 0.393 29.076 28.738 -0.092 0.000 1.235 245 Q HN 0.441 nan 8.270 nan 0.000 0.512 246 R N 0.322 120.782 120.500 -0.066 0.000 3.531 246 R HA -0.227 4.115 4.340 0.004 0.000 0.280 246 R C -0.136 176.140 176.300 -0.040 0.000 1.130 246 R CA 0.506 56.574 56.100 -0.054 0.000 0.757 246 R CB -1.036 29.235 30.300 -0.050 0.000 1.218 246 R HN 0.422 nan 8.270 nan 0.000 0.454 247 R N -0.793 119.685 120.500 -0.037 0.000 2.600 247 R HA 0.195 4.537 4.340 0.004 0.000 0.392 247 R C 1.143 177.431 176.300 -0.020 0.000 1.032 247 R CA 0.684 56.770 56.100 -0.024 0.000 1.139 247 R CB 1.290 31.580 30.300 -0.018 0.000 1.400 247 R HN 0.422 nan 8.270 nan 0.000 0.566 248 G N 0.349 109.132 108.800 -0.028 0.000 2.179 248 G HA2 -0.304 3.658 3.960 0.004 0.000 0.260 248 G HA3 -0.304 3.658 3.960 0.004 0.000 0.260 248 G C 0.807 175.697 174.900 -0.017 0.000 0.977 248 G CA 0.450 45.538 45.100 -0.020 0.000 0.641 248 G HN 0.290 nan 8.290 nan 0.000 0.533 249 L N 0.450 121.658 121.223 -0.025 0.000 2.141 249 L HA 0.110 4.452 4.340 0.004 0.000 0.209 249 L C 3.058 179.909 176.870 -0.031 0.000 1.094 249 L CA 1.560 56.389 54.840 -0.020 0.000 0.763 249 L CB -0.794 41.250 42.059 -0.025 0.000 0.908 249 L HN 0.326 nan 8.230 nan 0.000 0.437 250 G N -0.600 108.162 108.800 -0.063 0.000 2.418 250 G HA2 -0.313 3.650 3.960 0.004 0.000 0.217 250 G HA3 -0.313 3.650 3.960 0.004 0.000 0.217 250 G C 1.517 176.391 174.900 -0.044 0.000 1.158 250 G CA 0.635 45.682 45.100 -0.088 0.000 0.771 250 G HN 0.343 nan 8.290 nan 0.000 0.545 251 Q N -0.599 119.185 119.800 -0.027 0.000 2.050 251 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 251 Q C 2.441 178.470 176.000 0.049 0.000 0.980 251 Q CA 1.479 57.292 55.803 0.017 0.000 0.840 251 Q CB -0.232 28.514 28.738 0.012 0.000 0.898 251 Q HN 0.537 nan 8.270 nan 0.000 0.424 252 M N -0.005 119.617 119.600 0.037 0.000 2.065 252 M HA -0.211 4.271 4.480 0.004 0.000 0.259 252 M C 1.918 178.270 176.300 0.087 0.000 1.069 252 M CA 1.545 56.879 55.300 0.056 0.000 1.110 252 M CB -0.154 32.471 32.600 0.042 0.000 1.328 252 M HN 0.364 nan 8.290 nan 0.000 0.405 253 L N -0.219 121.052 121.223 0.081 0.000 2.042 253 L HA -0.243 4.099 4.340 0.004 0.000 0.210 253 L C 2.378 179.407 176.870 0.265 0.000 1.076 253 L CA 1.931 56.859 54.840 0.147 0.000 0.749 253 L CB -0.986 41.125 42.059 0.088 0.000 0.893 253 L HN 0.396 nan 8.230 nan 0.000 0.432 254 T N -1.289 113.352 114.554 0.144 0.000 2.746 254 T HA -0.173 4.179 4.350 0.004 0.000 0.267 254 T C 2.120 176.985 174.700 0.276 0.000 1.039 254 T CA 1.633 63.839 62.100 0.176 0.000 1.142 254 T CB -0.156 68.798 68.868 0.144 0.000 0.866 254 T HN 0.271 nan 8.240 nan 0.000 0.444 255 S N 1.107 116.920 115.700 0.188 0.000 2.368 255 S HA -0.029 4.444 4.470 0.004 0.000 0.225 255 S C 2.080 176.762 174.600 0.137 0.000 1.030 255 S CA 0.776 59.066 58.200 0.148 0.000 0.999 255 S CB -0.373 62.889 63.200 0.102 0.000 0.844 255 S HN 0.353 nan 8.310 nan 0.000 0.459 256 I N 1.600 122.255 120.570 0.141 0.000 2.208 256 I HA -0.151 4.022 4.170 0.004 0.000 0.245 256 I C 2.682 178.848 176.117 0.083 0.000 1.097 256 I CA 1.613 62.977 61.300 0.105 0.000 1.363 256 I CB -1.859 36.205 38.000 0.107 0.000 1.051 256 I HN 0.371 nan 8.210 nan 0.000 0.413 257 G N 1.338 110.208 108.800 0.117 0.000 2.422 257 G HA2 -0.171 3.791 3.960 0.004 0.000 0.218 257 G HA3 -0.171 3.791 3.960 0.004 0.000 0.218 257 G C 1.661 176.581 174.900 0.034 0.000 1.146 257 G CA 0.176 45.222 45.100 -0.090 0.000 0.769 257 G HN 0.168 nan 8.290 nan 0.000 0.547 258 I N 0.965 121.621 120.570 0.143 0.000 2.226 258 I HA -0.119 4.054 4.170 0.004 0.000 0.245 258 I C 2.974 179.119 176.117 0.047 0.000 1.100 258 I CA 0.739 62.100 61.300 0.103 0.000 1.374 258 I CB -1.042 37.022 38.000 0.108 0.000 1.057 258 I HN 0.033 nan 8.210 nan 0.000 0.413 259 V N 0.278 120.220 119.914 0.047 0.000 2.287 259 V HA -0.296 3.826 4.120 0.004 0.000 0.248 259 V C 2.759 178.863 176.094 0.017 0.000 1.053 259 V CA 2.166 64.484 62.300 0.028 0.000 1.027 259 V CB -0.811 31.032 31.823 0.033 0.000 0.646 259 V HN 0.439 nan 8.190 nan 0.000 0.447 260 S N -0.549 115.159 115.700 0.012 0.000 2.368 260 S HA -0.155 4.317 4.470 0.004 0.000 0.225 260 S C 1.940 176.539 174.600 -0.000 0.000 1.030 260 S CA 1.734 59.934 58.200 0.000 0.000 0.999 260 S CB -0.321 62.869 63.200 -0.018 0.000 0.844 260 S HN 0.498 nan 8.310 nan 0.000 0.459 261 L N 0.995 122.218 121.223 0.000 0.000 2.093 261 L HA -0.018 4.324 4.340 0.004 0.000 0.208 261 L C 2.940 179.811 176.870 0.003 0.000 1.085 261 L CA 1.094 55.937 54.840 0.004 0.000 0.755 261 L CB -0.661 41.406 42.059 0.013 0.000 0.904 261 L HN 0.417 nan 8.230 nan 0.000 0.435 262 A N 0.217 123.038 122.820 0.002 0.000 1.908 262 A HA -0.228 4.095 4.320 0.004 0.000 0.218 262 A C 2.365 179.948 177.584 -0.002 0.000 1.181 262 A CA 1.620 53.655 52.037 -0.004 0.000 0.627 262 A CB -0.480 18.517 19.000 -0.005 0.000 0.818 262 A HN 0.348 nan 8.150 nan 0.000 0.445 263 R N -1.063 119.439 120.500 0.002 0.000 2.148 263 R HA -0.008 4.334 4.340 0.004 0.000 0.227 263 R C 2.229 178.531 176.300 0.003 0.000 1.103 263 R CA 1.288 57.390 56.100 0.003 0.000 0.983 263 R CB -0.171 30.132 30.300 0.005 0.000 0.874 263 R HN 0.470 nan 8.270 nan 0.000 0.451 264 R N -0.162 120.340 120.500 0.004 0.000 2.210 264 R HA 0.163 4.506 4.340 0.004 0.000 0.203 264 R C 0.662 176.966 176.300 0.007 0.000 1.010 264 R CA 0.245 56.349 56.100 0.006 0.000 1.008 264 R CB 0.214 30.519 30.300 0.008 0.000 0.923 264 R HN 0.069 nan 8.270 nan 0.000 0.469 270 T N 0.756 115.310 114.554 -0.000 0.000 2.653 270 T HA -0.149 4.203 4.350 0.004 0.000 0.268 270 T C 1.493 176.193 174.700 -0.000 0.000 1.035 270 T CA 1.847 63.947 62.100 -0.000 0.000 1.154 270 T CB -0.363 68.505 68.868 -0.000 0.000 0.862 270 T HN 0.416 nan 8.240 nan 0.000 0.441 271 L N 0.596 121.819 121.223 0.000 0.000 2.612 271 L HA 0.161 4.503 4.340 0.004 0.000 0.230 271 L C 0.095 176.965 176.870 0.000 0.000 1.140 271 L CA -0.099 54.741 54.840 0.000 0.000 0.896 271 L CB -0.081 41.979 42.059 0.000 0.000 1.065 271 L HN 0.115 nan 8.230 nan 0.000 0.447 272 D N 1.590 121.990 120.400 0.000 0.000 2.302 272 D HA 0.222 4.864 4.640 0.004 0.000 0.248 272 D C -1.882 174.418 176.300 -0.000 0.000 1.094 272 D CA -1.312 52.688 54.000 0.001 0.000 0.897 272 D CB 0.915 41.716 40.800 0.001 0.000 1.200 272 D HN -0.031 nan 8.370 nan 0.000 0.429 273 P HA 0.168 nan 4.420 nan 0.000 0.271 273 P C -0.976 176.323 177.300 -0.001 0.000 1.218 273 P CA -0.502 62.597 63.100 -0.001 0.000 0.780 273 P CB 0.644 32.343 31.700 -0.002 0.000 0.901 274 A N 2.307 125.126 122.820 -0.002 0.000 2.404 274 A HA 0.441 4.763 4.320 0.004 0.000 0.273 274 A C -0.200 177.382 177.584 -0.003 0.000 1.144 274 A CA -0.214 51.821 52.037 -0.003 0.000 0.806 274 A CB -0.183 18.816 19.000 -0.003 0.000 1.080 274 A HN 0.467 nan 8.150 nan 0.000 0.509 275 V N 2.908 122.819 119.914 -0.005 0.000 2.777 275 V HA 0.370 4.492 4.120 0.004 0.000 0.306 275 V C -0.625 175.461 176.094 -0.012 0.000 1.112 275 V CA -0.624 61.672 62.300 -0.006 0.000 0.917 275 V CB 1.951 33.772 31.823 -0.004 0.000 1.018 275 V HN 1.012 nan 8.190 nan 0.000 0.426 276 E N 7.929 128.120 120.200 -0.016 0.000 2.152 276 E HA 0.436 4.789 4.350 0.004 0.000 0.285 276 E C -2.293 174.287 176.600 -0.034 0.000 1.043 276 E CA -1.795 54.591 56.400 -0.024 0.000 0.839 276 E CB 1.258 30.943 29.700 -0.025 0.000 1.069 276 E HN 0.615 nan 8.360 nan 0.000 0.399 277 P HA 0.140 nan 4.420 nan 0.000 0.271 277 P C -1.290 175.969 177.300 -0.068 0.000 1.218 277 P CA -0.241 62.833 63.100 -0.044 0.000 0.780 277 P CB 1.374 33.055 31.700 -0.032 0.000 0.901 278 A N 1.775 124.543 122.820 -0.087 0.000 2.566 278 A HA 0.625 4.948 4.320 0.004 0.000 0.292 278 A C -1.280 176.234 177.584 -0.117 0.000 1.112 278 A CA -0.718 51.246 52.037 -0.120 0.000 0.707 278 A CB 1.891 20.798 19.000 -0.156 0.000 1.302 278 A HN 0.431 nan 8.150 nan 0.000 0.409 279 V N 1.765 121.611 119.914 -0.113 0.000 2.555 279 V HA 0.807 4.929 4.120 0.004 0.000 0.302 279 V C -0.923 175.168 176.094 -0.005 0.000 1.038 279 V CA -0.485 61.791 62.300 -0.040 0.000 0.887 279 V CB 1.252 33.107 31.823 0.053 0.000 0.991 279 V HN 1.352 nan 8.190 nan 0.000 0.434 280 L N 5.636 126.807 121.223 -0.086 0.000 2.286 280 L HA 1.044 5.386 4.340 0.004 0.000 0.265 280 L C -0.988 175.752 176.870 -0.217 0.000 1.012 280 L CA -0.805 53.922 54.840 -0.189 0.000 0.818 280 L CB 1.929 43.734 42.059 -0.423 0.000 1.337 280 L HN 0.751 nan 8.230 nan 0.000 0.438 281 L N -1.642 119.350 121.223 -0.384 0.000 2.671 281 L HA 0.654 4.996 4.340 0.004 0.000 0.259 281 L C -1.683 174.901 176.870 -0.477 0.000 1.021 281 L CA -0.657 53.933 54.840 -0.416 0.000 0.871 281 L CB 1.399 43.051 42.059 -0.679 0.000 1.472 281 L HN 0.606 nan 8.230 nan 0.000 0.410 282 Y N 0.515 120.712 120.300 -0.173 0.000 2.429 282 Y HA 0.867 5.416 4.550 -0.001 0.000 0.342 282 Y C -0.261 175.614 175.900 -0.041 0.000 1.004 282 Y CA -0.752 57.292 58.100 -0.093 0.000 1.075 282 Y CB 2.418 40.829 38.460 -0.081 0.000 1.214 282 Y HN 0.639 nan 8.280 nan 0.000 0.455 283 V N 3.251 123.275 119.914 0.183 0.000 2.891 283 V HA 0.339 4.462 4.120 0.004 0.000 0.304 283 V C -1.141 175.057 176.094 0.172 0.000 1.171 283 V CA -0.822 61.591 62.300 0.189 0.000 0.943 283 V CB 1.937 33.900 31.823 0.233 0.000 1.037 283 V HN 0.715 nan 8.190 nan 0.000 0.427 284 E N 2.950 123.251 120.200 0.169 0.000 2.414 284 E HA 0.093 4.445 4.350 0.004 0.000 0.263 284 E C 1.392 178.048 176.600 0.094 0.000 1.000 284 E CA 0.770 57.251 56.400 0.134 0.000 0.914 284 E CB 1.456 31.221 29.700 0.108 0.000 0.948 284 E HN 0.932 nan 8.360 nan 0.000 0.444 285 S N 1.999 117.747 115.700 0.081 0.000 2.400 285 S HA -0.204 4.268 4.470 0.004 0.000 0.232 285 S C 0.938 175.559 174.600 0.034 0.000 1.025 285 S CA 1.486 59.720 58.200 0.056 0.000 0.993 285 S CB -0.055 63.173 63.200 0.047 0.000 0.808 285 S HN 0.559 nan 8.310 nan 0.000 0.478 286 D N 0.557 120.974 120.400 0.027 0.000 2.342 286 D HA 0.067 4.709 4.640 0.004 0.000 0.221 286 D C 0.180 176.481 176.300 0.002 0.000 1.101 286 D CA -0.307 53.699 54.000 0.009 0.000 0.837 286 D CB -0.867 39.934 40.800 0.001 0.000 0.938 286 D HN 0.320 nan 8.370 nan 0.000 0.508 287 N N 1.315 120.021 118.700 0.010 0.000 2.968 287 N HA 0.011 4.753 4.740 0.004 0.000 0.271 287 N C 1.094 176.577 175.510 -0.045 0.000 1.174 287 N CA -0.150 52.893 53.050 -0.010 0.000 1.096 287 N CB 0.510 39.008 38.487 0.018 0.000 1.403 287 N HN -0.149 nan 8.380 nan 0.000 0.522 288 V N 2.482 122.368 119.914 -0.047 0.000 2.282 288 V HA -0.324 3.799 4.120 0.004 0.000 0.249 288 V C 2.399 178.435 176.094 -0.097 0.000 1.057 288 V CA 2.341 64.606 62.300 -0.058 0.000 1.032 288 V CB -1.048 30.747 31.823 -0.046 0.000 0.645 288 V HN 0.670 nan 8.190 nan 0.000 0.447 289 A N -0.089 122.661 122.820 -0.116 0.000 1.883 289 A HA -0.172 4.150 4.320 0.004 0.000 0.217 289 A C 2.418 179.854 177.584 -0.247 0.000 1.186 289 A CA 2.488 54.431 52.037 -0.157 0.000 0.624 289 A CB -0.874 18.032 19.000 -0.156 0.000 0.822 289 A HN 0.619 nan 8.150 nan 0.000 0.444 290 A N -0.853 121.790 122.820 -0.295 0.000 1.898 290 A HA 0.066 4.389 4.320 0.004 0.000 0.216 290 A C 2.224 179.423 177.584 -0.642 0.000 1.181 290 A CA 1.598 53.296 52.037 -0.565 0.000 0.620 290 A CB -0.898 17.844 19.000 -0.429 0.000 0.819 290 A HN 0.384 nan 8.150 nan 0.000 0.442 291 V N 0.162 119.918 119.914 -0.264 0.000 2.332 291 V HA -0.299 3.823 4.120 0.004 0.000 0.248 291 V C 2.660 178.690 176.094 -0.106 0.000 1.055 291 V CA 2.342 64.580 62.300 -0.104 0.000 1.038 291 V CB -0.826 30.988 31.823 -0.016 0.000 0.651 291 V HN 0.538 nan 8.190 nan 0.000 0.450 292 R N -0.375 120.047 120.500 -0.131 0.000 2.081 292 R HA -0.148 4.195 4.340 0.004 0.000 0.235 292 R C 2.413 178.653 176.300 -0.101 0.000 1.131 292 R CA 1.984 58.032 56.100 -0.087 0.000 0.960 292 R CB -0.821 29.429 30.300 -0.083 0.000 0.856 292 R HN 0.511 nan 8.270 nan 0.000 0.436 293 T N 0.436 114.854 114.554 -0.225 0.000 2.684 293 T HA -0.177 4.176 4.350 0.004 0.000 0.267 293 T C 1.476 176.152 174.700 -0.039 0.000 1.036 293 T CA 1.574 63.549 62.100 -0.208 0.000 1.148 293 T CB -0.360 68.266 68.868 -0.403 0.000 0.863 293 T HN 0.206 nan 8.240 nan 0.000 0.436 294 Y N 1.797 122.071 120.300 -0.043 0.000 2.242 294 Y HA -0.024 4.529 4.550 0.005 0.000 0.291 294 Y C 2.676 178.676 175.900 0.167 0.000 1.137 294 Y CA 0.101 58.200 58.100 -0.003 0.000 1.181 294 Y CB -1.099 37.210 38.460 -0.252 0.000 0.989 294 Y HN 0.332 nan 8.280 nan 0.000 0.527 295 Q N -0.443 119.492 119.800 0.224 0.000 2.124 295 Q HA -0.158 4.184 4.340 0.004 0.000 0.202 295 Q C 2.341 178.424 176.000 0.139 0.000 0.977 295 Q CA 1.810 57.713 55.803 0.166 0.000 0.850 295 Q CB -0.312 28.479 28.738 0.090 0.000 0.901 295 Q HN 0.349 nan 8.270 nan 0.000 0.429 296 S N 0.660 116.428 115.700 0.113 0.000 2.419 296 S HA -0.053 4.420 4.470 0.004 0.000 0.233 296 S C 1.497 176.162 174.600 0.108 0.000 1.016 296 S CA 0.821 59.072 58.200 0.084 0.000 0.974 296 S CB 0.037 63.269 63.200 0.053 0.000 0.786 296 S HN 0.294 nan 8.310 nan 0.000 0.492 297 L N 0.395 121.731 121.223 0.188 0.000 2.700 297 L HA 0.305 4.648 4.340 0.004 0.000 0.234 297 L C 1.427 178.349 176.870 0.087 0.000 1.156 297 L CA 0.159 55.107 54.840 0.179 0.000 0.946 297 L CB -0.011 42.231 42.059 0.305 0.000 1.216 297 L HN 0.439 nan 8.230 nan 0.000 0.493 298 G N -0.407 108.447 108.800 0.090 0.000 2.141 298 G HA2 -0.296 3.666 3.960 0.004 0.000 0.242 298 G HA3 -0.296 3.666 3.960 0.004 0.000 0.242 298 G C 0.101 174.960 174.900 -0.069 0.000 0.982 298 G CA -0.434 44.657 45.100 -0.015 0.000 0.662 298 G HN 0.167 nan 8.290 nan 0.000 0.527 299 F N 1.722 121.685 119.950 0.020 0.000 2.418 299 F HA 0.584 5.113 4.527 0.002 0.000 0.341 299 F C 1.278 177.085 175.800 0.012 0.000 1.120 299 F CA 0.959 58.956 58.000 -0.006 0.000 1.232 299 F CB 1.464 40.450 39.000 -0.023 0.000 1.175 299 F HN 0.241 nan 8.300 nan 0.000 0.569 300 T N -2.311 112.357 114.554 0.190 0.000 2.896 300 T HA 0.483 4.836 4.350 0.004 0.000 0.297 300 T C -0.399 174.381 174.700 0.132 0.000 1.108 300 T CA -1.141 61.036 62.100 0.129 0.000 1.004 300 T CB 1.150 70.062 68.868 0.073 0.000 1.159 300 T HN 0.663 nan 8.240 nan 0.000 0.499 301 T N 0.273 114.887 114.554 0.100 0.000 2.946 301 T HA 0.188 4.540 4.350 0.004 0.000 0.311 301 T C 0.139 174.909 174.700 0.118 0.000 1.063 301 T CA -0.108 62.046 62.100 0.091 0.000 1.139 301 T CB 0.310 69.211 68.868 0.056 0.000 0.994 301 T HN 0.814 nan 8.240 nan 0.000 0.547 302 Y N 1.777 122.063 120.300 -0.022 0.000 2.723 302 Y HA 0.339 4.888 4.550 -0.002 0.000 0.272 302 Y C 0.677 176.561 175.900 -0.026 0.000 1.142 302 Y CA 0.607 58.685 58.100 -0.036 0.000 1.217 302 Y CB 0.699 39.115 38.460 -0.073 0.000 1.391 302 Y HN 1.076 nan 8.280 nan 0.000 0.479 303 S N -0.594 115.127 115.700 0.036 0.000 2.611 303 S HA 0.692 5.164 4.470 0.004 0.000 0.268 303 S C -1.858 172.783 174.600 0.069 0.000 1.156 303 S CA -0.713 57.478 58.200 -0.015 0.000 0.817 303 S CB 1.889 65.100 63.200 0.018 0.000 1.122 303 S HN -0.029 nan 8.310 nan 0.000 0.466 304 V N 1.402 121.363 119.914 0.079 0.000 2.656 304 V HA 0.565 4.687 4.120 0.004 0.000 0.307 304 V C -1.430 174.752 176.094 0.147 0.000 1.051 304 V CA -0.603 61.763 62.300 0.109 0.000 0.893 304 V CB 1.933 33.803 31.823 0.077 0.000 0.999 304 V HN 0.946 nan 8.190 nan 0.000 0.426 305 D N 2.070 122.581 120.400 0.184 0.000 2.193 305 D HA 0.611 5.253 4.640 0.004 0.000 0.244 305 D C -0.222 176.238 176.300 0.267 0.000 1.064 305 D CA 0.014 54.134 54.000 0.199 0.000 0.845 305 D CB 1.933 42.786 40.800 0.088 0.000 1.148 305 D HN 0.512 nan 8.370 nan 0.000 0.464 306 T N 0.962 115.649 114.554 0.222 0.000 2.807 306 T HA 0.693 5.045 4.350 0.004 0.000 0.279 306 T C -0.339 174.331 174.700 -0.050 0.000 0.993 306 T CA -0.694 61.414 62.100 0.013 0.000 0.970 306 T CB 1.561 70.264 68.868 -0.275 0.000 0.950 306 T HN 0.339 nan 8.240 nan 0.000 0.441 307 A N 3.230 125.889 122.820 -0.268 0.000 2.274 307 A HA 0.714 5.036 4.320 0.004 0.000 0.309 307 A C -1.189 176.162 177.584 -0.390 0.000 1.226 307 A CA -0.491 51.257 52.037 -0.482 0.000 0.853 307 A CB 0.126 18.602 19.000 -0.873 0.000 1.146 307 A HN 0.804 nan 8.150 nan 0.000 0.518 308 Y N 0.987 121.260 120.300 -0.046 0.000 2.420 308 Y HA 0.651 5.201 4.550 0.000 0.000 0.334 308 Y C 0.632 176.578 175.900 0.077 0.000 1.094 308 Y CA 0.431 58.547 58.100 0.026 0.000 1.126 308 Y CB 2.108 40.600 38.460 0.054 0.000 1.217 308 Y HN 0.967 nan 8.280 nan 0.000 0.462 309 A N 1.703 124.657 122.820 0.223 0.000 2.557 309 A HA 0.623 4.946 4.320 0.004 0.000 0.292 309 A C -1.687 175.970 177.584 0.122 0.000 1.139 309 A CA -0.952 51.175 52.037 0.150 0.000 0.665 309 A CB 0.927 19.943 19.000 0.026 0.000 1.285 309 A HN 0.654 nan 8.150 nan 0.000 0.433 310 L N 1.046 122.322 121.223 0.087 0.000 2.456 310 L HA 0.207 4.549 4.340 0.004 0.000 0.272 310 L C 1.914 178.807 176.870 0.038 0.000 1.189 310 L CA 0.342 55.218 54.840 0.060 0.000 0.846 310 L CB 0.889 42.973 42.059 0.042 0.000 1.111 310 L HN 1.044 nan 8.230 nan 0.000 0.475 311 A N 3.125 125.965 122.820 0.034 0.000 1.948 311 A HA 0.087 4.410 4.320 0.004 0.000 0.220 311 A C 0.992 178.582 177.584 0.010 0.000 1.177 311 A CA 1.731 53.782 52.037 0.023 0.000 0.636 311 A CB -0.338 18.675 19.000 0.020 0.000 0.815 311 A HN 0.952 nan 8.150 nan 0.000 0.449 312 G N 0.000 108.805 108.800 0.008 0.000 5.446 312 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 312 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 312 G CA 0.000 nan 45.100 nan 0.000 0.502 312 G HN 0.000 nan 8.290 nan 0.000 0.925