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 2heb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFERcELAR TLKRLGMDGY RGASLANWMc LAKWESGYNT RATNYNAGDR DATA SEQUENCE STDYGIFQIN SRYWcNDGKT PGAVNAcHLS cSALLQDNIA DAVAcAKRVV DATA SEQUENCE RDPQGIRAWV AWRNRcQNRD VRQYVQGcGV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.568 176.600 -0.053 0.000 0.988 1 K CA 0.000 56.227 56.287 -0.101 0.000 0.838 1 K CB 0.000 32.357 32.500 -0.238 0.000 1.064 2 V N 4.882 124.760 119.914 -0.061 0.000 2.311 2 V HA 0.398 4.521 4.120 0.004 0.000 0.275 2 V C -0.167 175.948 176.094 0.035 0.000 1.022 2 V CA -0.621 61.705 62.300 0.043 0.000 0.830 2 V CB 0.150 31.998 31.823 0.042 0.000 1.012 2 V HN 0.550 nan 8.190 nan 0.000 0.452 3 F N 2.432 122.405 119.950 0.039 0.000 2.459 3 F HA 0.235 4.764 4.527 0.004 0.000 0.346 3 F C 1.219 177.013 175.800 -0.010 0.000 1.128 3 F CA 0.219 58.205 58.000 -0.024 0.000 1.268 3 F CB 0.618 39.544 39.000 -0.122 0.000 1.161 3 F HN 0.463 nan 8.300 nan 0.000 0.583 4 E N 2.249 122.544 120.200 0.157 0.000 2.277 4 E HA 0.159 4.511 4.350 0.004 0.000 0.274 4 E C 0.946 177.524 176.600 -0.036 0.000 1.022 4 E CA -0.585 55.865 56.400 0.083 0.000 0.853 4 E CB 1.400 31.128 29.700 0.047 0.000 1.086 4 E HN 0.581 nan 8.360 nan 0.000 0.397 5 R N 1.684 122.147 120.500 -0.062 0.000 2.154 5 R HA -0.247 4.095 4.340 0.004 0.000 0.236 5 R C 1.869 178.070 176.300 -0.164 0.000 1.121 5 R CA 2.525 58.506 56.100 -0.199 0.000 0.915 5 R CB -0.560 29.756 30.300 0.027 0.000 0.856 5 R HN 0.667 nan 8.270 nan 0.000 0.431 6 c N 0.599 119.165 118.600 -0.057 0.000 2.419 6 c HA -0.050 4.523 4.570 0.004 0.000 0.281 6 c C 2.553 176.621 174.090 -0.038 0.000 1.336 6 c CA 0.779 57.086 56.329 -0.037 0.000 1.770 6 c CB -0.982 41.523 42.510 -0.009 0.000 1.929 6 c HN 0.655 nan 8.230 nan 0.000 0.509 7 E N 0.519 120.711 120.200 -0.014 0.000 2.072 7 E HA -0.215 4.138 4.350 0.004 0.000 0.191 7 E C 2.066 178.672 176.600 0.010 0.000 0.985 7 E CA 1.019 57.448 56.400 0.048 0.000 0.801 7 E CB -0.156 29.623 29.700 0.131 0.000 0.750 7 E HN 0.503 nan 8.360 nan 0.000 0.452 8 L N 0.967 122.112 121.223 -0.130 0.000 2.056 8 L HA -0.047 4.295 4.340 0.004 0.000 0.207 8 L C 2.294 178.993 176.870 -0.286 0.000 1.078 8 L CA 2.084 56.667 54.840 -0.429 0.000 0.749 8 L CB -0.822 40.822 42.059 -0.692 0.000 0.901 8 L HN 0.159 nan 8.230 nan 0.000 0.433 9 A N -0.277 122.430 122.820 -0.189 0.000 1.865 9 A HA -0.258 4.065 4.320 0.004 0.000 0.217 9 A C 2.456 179.997 177.584 -0.070 0.000 1.191 9 A CA 2.076 54.055 52.037 -0.096 0.000 0.623 9 A CB -0.601 18.371 19.000 -0.045 0.000 0.826 9 A HN 0.497 nan 8.150 nan 0.000 0.444 10 R N -1.198 119.269 120.500 -0.056 0.000 2.092 10 R HA -0.076 4.267 4.340 0.004 0.000 0.231 10 R C 2.268 178.540 176.300 -0.047 0.000 1.119 10 R CA 1.727 57.807 56.100 -0.034 0.000 0.970 10 R CB -0.668 29.624 30.300 -0.014 0.000 0.864 10 R HN 0.567 nan 8.270 nan 0.000 0.440 11 T N 1.584 116.097 114.554 -0.069 0.000 2.821 11 T HA -0.060 4.293 4.350 0.004 0.000 0.267 11 T C 1.867 176.496 174.700 -0.119 0.000 1.046 11 T CA 0.902 62.955 62.100 -0.079 0.000 1.139 11 T CB -0.064 68.751 68.868 -0.088 0.000 0.871 11 T HN 0.135 nan 8.240 nan 0.000 0.454 12 L N 0.541 121.672 121.223 -0.152 0.000 2.093 12 L HA -0.031 4.312 4.340 0.004 0.000 0.208 12 L C 2.681 179.479 176.870 -0.119 0.000 1.085 12 L CA 1.201 55.948 54.840 -0.156 0.000 0.755 12 L CB -0.414 41.558 42.059 -0.146 0.000 0.904 12 L HN 0.215 nan 8.230 nan 0.000 0.435 13 K N 0.440 120.797 120.400 -0.072 0.000 2.057 13 K HA -0.204 4.119 4.320 0.004 0.000 0.207 13 K C 2.282 178.857 176.600 -0.042 0.000 1.049 13 K CA 1.274 57.537 56.287 -0.040 0.000 0.931 13 K CB 0.033 32.523 32.500 -0.016 0.000 0.714 13 K HN 0.062 nan 8.250 nan 0.000 0.440 14 R N 0.179 120.651 120.500 -0.046 0.000 2.148 14 R HA 0.006 4.349 4.340 0.004 0.000 0.227 14 R C 1.816 178.085 176.300 -0.050 0.000 1.103 14 R CA 0.995 57.073 56.100 -0.037 0.000 0.983 14 R CB -0.008 30.274 30.300 -0.029 0.000 0.874 14 R HN 0.223 nan 8.270 nan 0.000 0.451 15 L N -0.780 120.395 121.223 -0.080 0.000 2.599 15 L HA 0.195 4.538 4.340 0.004 0.000 0.230 15 L C 0.884 177.678 176.870 -0.126 0.000 1.141 15 L CA 0.407 55.183 54.840 -0.106 0.000 0.877 15 L CB 0.378 42.355 42.059 -0.138 0.000 1.009 15 L HN 0.442 nan 8.230 nan 0.000 0.447 16 G N -0.501 108.244 108.800 -0.092 0.000 2.171 16 G HA2 -0.256 3.707 3.960 0.004 0.000 0.238 16 G HA3 -0.256 3.707 3.960 0.004 0.000 0.238 16 G C 0.716 175.578 174.900 -0.064 0.000 1.039 16 G CA 0.149 45.218 45.100 -0.052 0.000 0.759 16 G HN 0.091 nan 8.290 nan 0.000 0.501 17 M N -0.033 119.479 119.600 -0.147 0.000 2.394 17 M HA 0.131 4.614 4.480 0.004 0.000 0.266 17 M C 0.944 177.266 176.300 0.037 0.000 1.098 17 M CA 0.251 55.406 55.300 -0.241 0.000 1.149 17 M CB -0.585 31.681 32.600 -0.557 0.000 1.369 17 M HN 0.258 nan 8.290 nan 0.000 0.450 18 D N 1.416 121.858 120.400 0.070 0.000 2.402 18 D HA 0.182 4.825 4.640 0.004 0.000 0.268 18 D C 1.187 177.584 176.300 0.161 0.000 1.294 18 D CA 1.427 55.511 54.000 0.140 0.000 0.945 18 D CB 0.120 40.971 40.800 0.084 0.000 1.112 18 D HN 0.615 nan 8.370 nan 0.000 0.517 19 G N 3.744 112.671 108.800 0.212 0.000 2.159 19 G HA2 -0.347 3.616 3.960 0.004 0.000 0.256 19 G HA3 -0.347 3.616 3.960 0.004 0.000 0.256 19 G C 0.342 175.330 174.900 0.147 0.000 0.977 19 G CA 0.206 45.394 45.100 0.147 0.000 0.652 19 G HN 0.611 nan 8.290 nan 0.000 0.531 20 Y N 2.431 122.834 120.300 0.171 0.000 2.770 20 Y HA 0.321 4.874 4.550 0.004 0.000 0.342 20 Y C 1.486 177.482 175.900 0.160 0.000 1.221 20 Y CA 0.592 58.773 58.100 0.134 0.000 1.560 20 Y CB 0.274 38.775 38.460 0.069 0.000 1.213 20 Y HN 0.350 nan 8.280 nan 0.000 0.525 21 R N 3.824 124.057 120.500 -0.445 0.000 3.651 21 R HA -0.203 4.140 4.340 0.004 0.000 0.292 21 R C 1.055 177.288 176.300 -0.112 0.000 1.161 21 R CA 0.948 56.884 56.100 -0.274 0.000 0.787 21 R CB -2.196 27.987 30.300 -0.195 0.000 1.249 21 R HN 1.427 nan 8.270 nan 0.000 0.476 22 G N -2.063 106.695 108.800 -0.069 0.000 2.176 22 G HA2 -0.300 3.663 3.960 0.004 0.000 0.253 22 G HA3 -0.300 3.663 3.960 0.004 0.000 0.253 22 G C 0.240 175.123 174.900 -0.029 0.000 0.979 22 G CA 0.528 45.603 45.100 -0.040 0.000 0.641 22 G HN 1.025 nan 8.290 nan 0.000 0.530 23 A N 0.811 123.623 122.820 -0.013 0.000 2.276 23 A HA 0.749 5.072 4.320 0.004 0.000 0.300 23 A C 0.850 178.465 177.584 0.053 0.000 1.235 23 A CA 0.882 52.857 52.037 -0.104 0.000 0.867 23 A CB 0.438 19.211 19.000 -0.378 0.000 1.137 23 A HN 1.926 nan 8.150 nan 0.000 0.527 24 S N 2.565 118.278 115.700 0.023 0.000 2.579 24 S HA 0.190 4.663 4.470 0.004 0.000 0.275 24 S C 1.076 175.801 174.600 0.208 0.000 1.345 24 S CA -0.273 57.995 58.200 0.115 0.000 1.031 24 S CB 0.496 63.749 63.200 0.087 0.000 0.892 24 S HN 0.929 nan 8.310 nan 0.000 0.529 25 L N 2.640 124.013 121.223 0.250 0.000 2.043 25 L HA -0.050 4.293 4.340 0.004 0.000 0.212 25 L C 2.677 179.686 176.870 0.231 0.000 1.075 25 L CA 2.499 57.509 54.840 0.284 0.000 0.752 25 L CB -1.497 40.658 42.059 0.161 0.000 0.891 25 L HN 0.978 nan 8.230 nan 0.000 0.432 26 A N -0.890 122.032 122.820 0.170 0.000 1.978 26 A HA -0.225 4.098 4.320 0.004 0.000 0.220 26 A C 2.117 179.777 177.584 0.126 0.000 1.170 26 A CA 1.891 54.032 52.037 0.174 0.000 0.636 26 A CB -0.711 18.399 19.000 0.182 0.000 0.810 26 A HN 0.633 nan 8.150 nan 0.000 0.448 27 N N -1.250 117.500 118.700 0.084 0.000 2.216 27 N HA -0.138 4.605 4.740 0.004 0.000 0.183 27 N C 1.544 177.016 175.510 -0.063 0.000 1.017 27 N CA 1.207 54.279 53.050 0.037 0.000 0.861 27 N CB -0.347 38.120 38.487 -0.033 0.000 0.986 27 N HN 0.777 nan 8.380 nan 0.000 0.428 28 W N 0.996 122.291 121.300 -0.009 0.000 2.402 28 W HA 0.058 4.720 4.660 0.004 0.000 0.286 28 W C 2.303 178.822 176.519 0.001 0.000 1.221 28 W CA 0.113 57.424 57.345 -0.057 0.000 1.257 28 W CB -0.063 29.360 29.460 -0.062 0.000 1.120 28 W HN -0.005 nan 8.180 nan 0.000 0.551 29 M N -0.983 118.733 119.600 0.193 0.000 2.132 29 M HA -0.161 4.322 4.480 0.004 0.000 0.263 29 M C 2.188 178.410 176.300 -0.131 0.000 1.065 29 M CA 1.091 56.443 55.300 0.088 0.000 1.122 29 M CB -1.842 30.828 32.600 0.118 0.000 1.365 29 M HN 0.174 nan 8.290 nan 0.000 0.411 30 c N 0.604 118.959 118.600 -0.408 0.000 2.429 30 c HA -0.148 4.425 4.570 0.004 0.000 0.277 30 c C 2.798 176.805 174.090 -0.138 0.000 1.262 30 c CA 0.768 56.663 56.329 -0.724 0.000 1.733 30 c CB -1.210 40.987 42.510 -0.522 0.000 2.010 30 c HN 0.506 nan 8.230 nan 0.000 0.483 31 L N 2.008 123.248 121.223 0.029 0.000 1.994 31 L HA 0.062 4.404 4.340 0.004 0.000 0.208 31 L C 2.696 179.620 176.870 0.091 0.000 1.071 31 L CA 2.638 57.531 54.840 0.088 0.000 0.745 31 L CB -0.983 41.029 42.059 -0.079 0.000 0.892 31 L HN 0.340 nan 8.230 nan 0.000 0.431 32 A N -0.566 122.343 122.820 0.148 0.000 1.940 32 A HA -0.267 4.056 4.320 0.004 0.000 0.219 32 A C 2.298 179.863 177.584 -0.031 0.000 1.176 32 A CA 1.990 54.084 52.037 0.095 0.000 0.631 32 A CB -0.639 18.413 19.000 0.085 0.000 0.814 32 A HN 0.492 nan 8.150 nan 0.000 0.446 33 K N -0.618 119.694 120.400 -0.147 0.000 2.002 33 K HA -0.176 4.147 4.320 0.004 0.000 0.209 33 K C 1.551 177.791 176.600 -0.599 0.000 1.048 33 K CA 2.037 57.956 56.287 -0.614 0.000 0.930 33 K CB -0.705 31.412 32.500 -0.639 0.000 0.714 33 K HN 0.628 nan 8.250 nan 0.000 0.438 34 W N 1.127 122.371 121.300 -0.094 0.000 2.584 34 W HA 0.066 4.727 4.660 0.001 0.000 0.264 34 W C 2.036 178.548 176.519 -0.012 0.000 1.264 34 W CA 0.171 57.487 57.345 -0.047 0.000 1.306 34 W CB 0.243 29.684 29.460 -0.031 0.000 1.110 34 W HN 0.125 nan 8.180 nan 0.000 0.606 35 E N -0.234 120.060 120.200 0.156 0.000 2.051 35 E HA -0.103 4.250 4.350 0.004 0.000 0.189 35 E C 1.982 178.635 176.600 0.089 0.000 0.979 35 E CA 1.832 58.325 56.400 0.155 0.000 0.803 35 E CB -0.465 29.340 29.700 0.174 0.000 0.761 35 E HN 0.307 nan 8.360 nan 0.000 0.451 36 S N -2.188 113.517 115.700 0.009 0.000 2.728 36 S HA 0.323 4.796 4.470 0.004 0.000 0.257 36 S C 1.247 175.795 174.600 -0.088 0.000 1.060 36 S CA 0.445 58.639 58.200 -0.010 0.000 1.126 36 S CB 1.109 64.316 63.200 0.012 0.000 1.099 36 S HN 0.256 nan 8.310 nan 0.000 0.617 37 G N 1.577 110.235 108.800 -0.237 0.000 2.225 37 G HA2 -0.305 3.658 3.960 0.004 0.000 0.264 37 G HA3 -0.305 3.658 3.960 0.004 0.000 0.264 37 G C 0.205 174.913 174.900 -0.319 0.000 1.060 37 G CA -0.064 44.783 45.100 -0.420 0.000 0.833 37 G HN 0.992 nan 8.290 nan 0.000 0.498 38 Y N -3.066 117.195 120.300 -0.065 0.000 3.689 38 Y HA -0.248 4.305 4.550 0.006 0.000 0.221 38 Y C 0.907 176.839 175.900 0.053 0.000 1.247 38 Y CA 0.401 58.485 58.100 -0.028 0.000 1.671 38 Y CB -1.639 36.838 38.460 0.029 0.000 1.521 38 Y HN 0.559 nan 8.280 nan 0.000 0.632 39 N N 1.134 119.907 118.700 0.121 0.000 2.476 39 N HA 0.185 4.928 4.740 0.004 0.000 0.257 39 N C 0.835 176.396 175.510 0.085 0.000 0.970 39 N CA 0.214 53.324 53.050 0.100 0.000 0.938 39 N CB 1.338 39.856 38.487 0.052 0.000 1.144 39 N HN 0.233 nan 8.380 nan 0.000 0.500 40 T N 1.026 115.646 114.554 0.110 0.000 3.035 40 T HA -0.117 4.236 4.350 0.004 0.000 0.268 40 T C 1.184 175.936 174.700 0.086 0.000 1.109 40 T CA 0.869 63.025 62.100 0.093 0.000 1.119 40 T CB -0.061 68.877 68.868 0.118 0.000 0.900 40 T HN 0.651 nan 8.240 nan 0.000 0.503 41 R N 1.068 121.613 120.500 0.076 0.000 2.427 41 R HA 0.675 5.017 4.340 0.004 0.000 0.262 41 R C 0.655 177.007 176.300 0.086 0.000 0.943 41 R CA -0.057 56.093 56.100 0.082 0.000 1.081 41 R CB -0.284 30.052 30.300 0.060 0.000 1.166 41 R HN 0.273 nan 8.270 nan 0.000 0.534 42 A N 1.330 124.199 122.820 0.081 0.000 2.488 42 A HA 0.394 4.716 4.320 0.004 0.000 0.249 42 A C -0.003 177.627 177.584 0.077 0.000 1.083 42 A CA 0.243 52.322 52.037 0.070 0.000 0.768 42 A CB 0.078 19.114 19.000 0.061 0.000 1.017 42 A HN 0.500 nan 8.150 nan 0.000 0.496 43 T N 0.180 114.758 114.554 0.040 0.000 2.886 43 T HA 0.590 4.943 4.350 0.004 0.000 0.292 43 T C -0.817 173.869 174.700 -0.023 0.000 1.012 43 T CA -0.825 61.258 62.100 -0.028 0.000 0.982 43 T CB 1.401 70.235 68.868 -0.057 0.000 1.018 43 T HN 0.622 nan 8.240 nan 0.000 0.451 44 N N 1.330 120.000 118.700 -0.051 0.000 2.540 44 N HA 0.332 5.075 4.740 0.004 0.000 0.275 44 N C -1.564 173.950 175.510 0.006 0.000 1.053 44 N CA -0.755 52.298 53.050 0.004 0.000 0.876 44 N CB 1.073 39.576 38.487 0.028 0.000 1.284 44 N HN 0.794 nan 8.380 nan 0.000 0.518 45 Y N 3.372 123.627 120.300 -0.074 0.000 2.402 45 Y HA 0.321 4.873 4.550 0.003 0.000 0.333 45 Y C -0.396 175.488 175.900 -0.026 0.000 1.076 45 Y CA -0.360 57.701 58.100 -0.065 0.000 1.299 45 Y CB 0.590 39.022 38.460 -0.047 0.000 1.197 45 Y HN 0.476 nan 8.280 nan 0.000 0.517 46 N N 6.156 124.465 118.700 -0.651 0.000 2.589 46 N HA 0.185 4.927 4.740 0.004 0.000 0.232 46 N C 0.397 175.426 175.510 -0.802 0.000 1.015 46 N CA 0.298 53.047 53.050 -0.502 0.000 0.931 46 N CB 1.728 40.059 38.487 -0.260 0.000 1.150 46 N HN 0.906 nan 8.380 nan 0.000 0.512 47 A N 2.428 124.894 122.820 -0.590 0.000 1.940 47 A HA -0.103 4.220 4.320 0.004 0.000 0.219 47 A C 2.107 179.576 177.584 -0.193 0.000 1.176 47 A CA 1.948 53.772 52.037 -0.354 0.000 0.631 47 A CB -0.745 18.228 19.000 -0.045 0.000 0.814 47 A HN 0.626 nan 8.150 nan 0.000 0.446 48 G N 0.197 108.906 108.800 -0.152 0.000 2.450 48 G HA2 -0.225 3.737 3.960 0.004 0.000 0.220 48 G HA3 -0.225 3.737 3.960 0.004 0.000 0.220 48 G C 0.966 175.817 174.900 -0.081 0.000 1.130 48 G CA 1.526 46.575 45.100 -0.086 0.000 0.760 48 G HN 0.729 nan 8.290 nan 0.000 0.557 49 D N -1.940 118.386 120.400 -0.124 0.000 2.556 49 D HA 0.044 4.687 4.640 0.004 0.000 0.237 49 D C 0.950 177.193 176.300 -0.095 0.000 1.296 49 D CA -0.471 53.475 54.000 -0.090 0.000 0.807 49 D CB -0.342 40.416 40.800 -0.070 0.000 1.084 49 D HN 0.271 nan 8.370 nan 0.000 0.510 50 R N 0.102 120.516 120.500 -0.142 0.000 3.875 50 R HA -0.155 4.187 4.340 0.004 0.000 0.321 50 R C 0.038 176.358 176.300 0.034 0.000 1.196 50 R CA 1.111 57.206 56.100 -0.008 0.000 0.868 50 R CB -2.937 27.424 30.300 0.101 0.000 1.333 50 R HN 0.510 nan 8.270 nan 0.000 0.522 51 S N -0.720 114.915 115.700 -0.109 0.000 2.722 51 S HA 0.729 5.202 4.470 0.004 0.000 0.292 51 S C 0.105 174.695 174.600 -0.016 0.000 1.135 51 S CA -0.523 57.663 58.200 -0.024 0.000 1.003 51 S CB 2.783 65.948 63.200 -0.059 0.000 1.067 51 S HN 0.118 nan 8.310 nan 0.000 0.546 52 T N 1.453 116.035 114.554 0.047 0.000 2.893 52 T HA 0.487 4.839 4.350 0.004 0.000 0.293 52 T C -1.768 172.857 174.700 -0.124 0.000 1.027 52 T CA -0.750 61.295 62.100 -0.091 0.000 0.988 52 T CB 1.425 70.119 68.868 -0.290 0.000 1.043 52 T HN 0.633 nan 8.240 nan 0.000 0.461 53 D N 1.823 122.138 120.400 -0.141 0.000 2.233 53 D HA 0.375 5.018 4.640 0.004 0.000 0.240 53 D C -0.899 175.369 176.300 -0.054 0.000 1.074 53 D CA -0.016 54.004 54.000 0.035 0.000 0.838 53 D CB 1.057 41.919 40.800 0.103 0.000 1.124 53 D HN 0.434 nan 8.370 nan 0.000 0.475 54 Y N 0.456 120.865 120.300 0.181 0.000 2.393 54 Y HA 0.508 5.061 4.550 0.005 0.000 0.341 54 Y C 1.210 177.203 175.900 0.156 0.000 0.988 54 Y CA -0.398 57.794 58.100 0.153 0.000 1.078 54 Y CB 2.158 40.702 38.460 0.139 0.000 1.203 54 Y HN 0.634 nan 8.280 nan 0.000 0.453 55 G N 1.881 110.851 108.800 0.283 0.000 2.741 55 G HA2 -0.297 3.665 3.960 0.004 0.000 0.222 55 G HA3 -0.297 3.665 3.960 0.004 0.000 0.222 55 G C 0.598 175.558 174.900 0.099 0.000 1.364 55 G CA -0.097 45.109 45.100 0.177 0.000 0.866 55 G HN 0.892 nan 8.290 nan 0.000 0.555 56 I N -0.604 119.951 120.570 -0.025 0.000 2.335 56 I HA -0.032 4.141 4.170 0.004 0.000 0.251 56 I C 2.047 178.012 176.117 -0.253 0.000 1.129 56 I CA 1.927 63.106 61.300 -0.200 0.000 1.402 56 I CB -0.157 37.599 38.000 -0.407 0.000 1.069 56 I HN 0.422 nan 8.210 nan 0.000 0.424 57 F N 0.185 120.196 119.950 0.103 0.000 2.695 57 F HA 0.190 4.720 4.527 0.005 0.000 0.303 57 F C 0.516 176.481 175.800 0.274 0.000 1.091 57 F CA -0.517 57.547 58.000 0.105 0.000 1.300 57 F CB 0.320 39.388 39.000 0.113 0.000 1.071 57 F HN -0.031 nan 8.300 nan 0.000 0.578 58 Q N 1.543 121.578 119.800 0.392 0.000 2.454 58 Q HA -0.193 4.149 4.340 0.004 0.000 0.341 58 Q C -0.437 175.838 176.000 0.458 0.000 1.437 58 Q CA 0.694 56.720 55.803 0.371 0.000 0.935 58 Q CB -1.751 27.176 28.738 0.315 0.000 1.164 58 Q HN 0.511 nan 8.270 nan 0.000 0.373 59 I N 1.298 122.136 120.570 0.447 0.000 2.371 59 I HA 0.108 4.280 4.170 0.004 0.000 0.290 59 I C 1.238 177.626 176.117 0.451 0.000 1.028 59 I CA -0.223 61.325 61.300 0.414 0.000 1.345 59 I CB 0.737 38.947 38.000 0.350 0.000 1.407 59 I HN 0.187 nan 8.210 nan 0.000 0.501 60 N N 4.128 123.123 118.700 0.491 0.000 2.497 60 N HA -0.022 4.720 4.740 0.004 0.000 0.268 60 N C 1.027 176.770 175.510 0.389 0.000 1.171 60 N CA 0.004 53.311 53.050 0.429 0.000 0.948 60 N CB 1.204 39.945 38.487 0.423 0.000 1.069 60 N HN 0.695 nan 8.380 nan 0.000 0.460 61 S N 3.210 119.087 115.700 0.294 0.000 2.603 61 S HA -0.062 4.410 4.470 0.004 0.000 0.229 61 S C 1.609 176.199 174.600 -0.017 0.000 0.972 61 S CA 0.316 58.641 58.200 0.208 0.000 0.935 61 S CB 0.063 63.459 63.200 0.326 0.000 0.769 61 S HN 0.688 nan 8.310 nan 0.000 0.536 62 R N -0.158 120.225 120.500 -0.195 0.000 2.127 62 R HA 0.086 4.429 4.340 0.004 0.000 0.217 62 R C 0.919 176.765 176.300 -0.757 0.000 1.074 62 R CA 1.156 56.919 56.100 -0.560 0.000 0.991 62 R CB 0.002 29.758 30.300 -0.906 0.000 0.895 62 R HN 0.624 nan 8.270 nan 0.000 0.450 63 Y N -3.649 116.419 120.300 -0.387 0.000 2.512 63 Y HA 0.217 4.769 4.550 0.004 0.000 0.268 63 Y C 1.118 176.507 175.900 -0.851 0.000 1.102 63 Y CA -0.717 56.921 58.100 -0.770 0.000 1.261 63 Y CB -0.091 37.608 38.460 -1.268 0.000 1.250 63 Y HN -0.006 nan 8.280 nan 0.000 0.506 64 W N 0.332 121.711 121.300 0.131 0.000 2.699 64 W HA 0.294 4.956 4.660 0.004 0.000 0.267 64 W C 0.554 177.077 176.519 0.007 0.000 1.182 64 W CA 0.123 57.500 57.345 0.055 0.000 1.453 64 W CB 0.001 29.506 29.460 0.076 0.000 1.054 64 W HN -0.001 nan 8.180 nan 0.000 0.595 65 c N -0.011 118.710 118.600 0.201 0.000 2.889 65 c HA 0.687 5.259 4.570 0.004 0.000 0.307 65 c C -0.532 173.571 174.090 0.022 0.000 1.251 65 c CA -1.298 55.083 56.329 0.087 0.000 1.593 65 c CB 0.953 43.505 42.510 0.071 0.000 2.104 65 c HN 0.205 nan 8.230 nan 0.000 0.476 66 N N 0.932 119.623 118.700 -0.016 0.000 2.419 66 N HA 0.457 5.200 4.740 0.004 0.000 0.277 66 N C 0.096 175.583 175.510 -0.038 0.000 1.006 66 N CA -0.105 52.933 53.050 -0.020 0.000 0.923 66 N CB 1.114 39.592 38.487 -0.016 0.000 1.140 66 N HN 0.864 nan 8.380 nan 0.000 0.488 67 D N 2.048 122.448 120.400 -0.000 0.000 2.469 67 D HA 0.200 4.843 4.640 0.004 0.000 0.213 67 D C 1.159 177.481 176.300 0.035 0.000 1.135 67 D CA 0.340 54.348 54.000 0.013 0.000 0.834 67 D CB -0.277 40.595 40.800 0.120 0.000 1.009 67 D HN 0.692 nan 8.370 nan 0.000 0.507 68 G N 1.960 110.774 108.800 0.024 0.000 2.284 68 G HA2 -0.418 3.545 3.960 0.004 0.000 0.261 68 G HA3 -0.418 3.545 3.960 0.004 0.000 0.261 68 G C 0.973 175.888 174.900 0.026 0.000 0.997 68 G CA 0.789 45.900 45.100 0.019 0.000 0.621 68 G HN 0.614 nan 8.290 nan 0.000 0.534 69 K N -0.055 120.373 120.400 0.047 0.000 2.373 69 K HA 0.374 4.697 4.320 0.004 0.000 0.202 69 K C 0.092 176.726 176.600 0.056 0.000 1.025 69 K CA 0.356 56.672 56.287 0.048 0.000 1.115 69 K CB 0.492 33.025 32.500 0.054 0.000 0.858 69 K HN 0.201 nan 8.250 nan 0.000 0.525 70 T N 3.966 118.547 114.554 0.046 0.000 2.743 70 T HA 0.286 4.639 4.350 0.004 0.000 0.293 70 T C -2.544 172.146 174.700 -0.017 0.000 0.945 70 T CA -1.455 60.659 62.100 0.024 0.000 1.030 70 T CB 1.390 70.264 68.868 0.010 0.000 0.912 70 T HN 0.035 nan 8.240 nan 0.000 0.483 71 P HA 0.236 nan 4.420 nan 0.000 0.268 71 P C 0.874 178.133 177.300 -0.068 0.000 1.205 71 P CA 0.214 63.294 63.100 -0.034 0.000 0.771 71 P CB 0.296 31.981 31.700 -0.024 0.000 0.858 72 G N 1.961 110.724 108.800 -0.061 0.000 2.421 72 G HA2 -0.076 3.887 3.960 0.004 0.000 0.300 72 G HA3 -0.076 3.887 3.960 0.004 0.000 0.300 72 G C 0.410 175.235 174.900 -0.125 0.000 0.974 72 G CA 0.187 45.240 45.100 -0.078 0.000 1.062 72 G HN 0.801 nan 8.290 nan 0.000 0.514 73 A N -1.107 121.638 122.820 -0.125 0.000 2.279 73 A HA 0.925 5.248 4.320 0.004 0.000 0.303 73 A C 0.549 178.044 177.584 -0.149 0.000 1.108 73 A CA 0.083 52.014 52.037 -0.177 0.000 0.830 73 A CB 1.510 20.423 19.000 -0.144 0.000 1.106 73 A HN 1.730 nan 8.150 nan 0.000 0.493 74 V N -0.712 119.087 119.914 -0.192 0.000 3.019 74 V HA 0.677 4.799 4.120 0.004 0.000 0.317 74 V C -0.275 175.719 176.094 -0.166 0.000 1.094 74 V CA -0.950 61.254 62.300 -0.159 0.000 1.000 74 V CB 1.980 33.702 31.823 -0.167 0.000 1.060 74 V HN 0.804 nan 8.190 nan 0.000 0.443 75 N N 0.684 119.286 118.700 -0.164 0.000 2.813 75 N HA 0.486 5.228 4.740 0.004 0.000 0.282 75 N C 0.717 176.019 175.510 -0.346 0.000 1.748 75 N CA 0.202 53.149 53.050 -0.172 0.000 0.860 75 N CB 1.012 39.430 38.487 -0.115 0.000 1.204 75 N HN 0.934 nan 8.380 nan 0.000 0.490 76 A N 0.096 122.771 122.820 -0.240 0.000 1.940 76 A HA -0.142 4.181 4.320 0.004 0.000 0.219 76 A C 1.972 179.458 177.584 -0.164 0.000 1.176 76 A CA 1.342 53.259 52.037 -0.200 0.000 0.631 76 A CB -0.586 18.403 19.000 -0.019 0.000 0.814 76 A HN 0.637 nan 8.150 nan 0.000 0.446 77 c N -1.985 116.631 118.600 0.026 0.000 2.522 77 c HA 0.197 4.770 4.570 0.004 0.000 0.271 77 c C 0.677 174.821 174.090 0.090 0.000 1.425 77 c CA 0.235 56.627 56.329 0.105 0.000 1.751 77 c CB -2.008 40.602 42.510 0.166 0.000 1.775 77 c HN 0.797 nan 8.230 nan 0.000 0.557 78 H N -1.019 118.104 119.070 0.088 0.000 2.677 78 H HA -0.138 4.421 4.556 0.005 0.000 0.321 78 H C -0.435 174.917 175.328 0.041 0.000 1.171 78 H CA 0.467 56.546 56.048 0.052 0.000 1.139 78 H CB -1.657 28.131 29.762 0.043 0.000 1.515 78 H HN 0.467 nan 8.280 nan 0.000 0.423 79 L N -0.380 120.894 121.223 0.086 0.000 2.424 79 L HA 0.451 4.794 4.340 0.004 0.000 0.258 79 L C 0.253 177.132 176.870 0.015 0.000 0.995 79 L CA -0.950 53.923 54.840 0.056 0.000 0.821 79 L CB 2.195 44.287 42.059 0.055 0.000 1.383 79 L HN 0.224 nan 8.230 nan 0.000 0.410 80 S N -0.302 115.394 115.700 -0.006 0.000 2.565 80 S HA 0.078 4.551 4.470 0.004 0.000 0.276 80 S C 1.053 175.590 174.600 -0.105 0.000 1.326 80 S CA -0.643 57.530 58.200 -0.046 0.000 1.045 80 S CB 1.001 64.178 63.200 -0.037 0.000 0.918 80 S HN 0.718 nan 8.310 nan 0.000 0.505 81 c N 3.444 121.913 118.600 -0.217 0.000 2.419 81 c HA -0.007 4.566 4.570 0.004 0.000 0.283 81 c C 3.003 176.843 174.090 -0.417 0.000 1.373 81 c CA 0.939 56.991 56.329 -0.462 0.000 1.781 81 c CB -1.842 40.041 42.510 -1.046 0.000 1.886 81 c HN 0.994 nan 8.230 nan 0.000 0.520 82 S N 0.962 116.519 115.700 -0.239 0.000 2.400 82 S HA -0.139 4.333 4.470 0.004 0.000 0.232 82 S C 2.049 176.615 174.600 -0.056 0.000 1.025 82 S CA 1.442 59.574 58.200 -0.114 0.000 0.993 82 S CB -0.235 62.931 63.200 -0.057 0.000 0.808 82 S HN 0.653 nan 8.310 nan 0.000 0.478 83 A N 1.011 123.801 122.820 -0.051 0.000 2.024 83 A HA 0.081 4.403 4.320 0.004 0.000 0.220 83 A C 1.807 179.399 177.584 0.013 0.000 1.164 83 A CA 1.086 53.118 52.037 -0.009 0.000 0.643 83 A CB -0.551 18.450 19.000 0.001 0.000 0.806 83 A HN 0.600 nan 8.150 nan 0.000 0.451 84 L N -0.787 120.439 121.223 0.005 0.000 2.627 84 L HA 0.185 4.528 4.340 0.004 0.000 0.232 84 L C 0.845 177.774 176.870 0.097 0.000 1.150 84 L CA 0.030 54.910 54.840 0.066 0.000 0.917 84 L CB -0.098 42.023 42.059 0.104 0.000 1.104 84 L HN 0.330 nan 8.230 nan 0.000 0.445 85 L N -1.361 119.905 121.223 0.071 0.000 2.966 85 L HA 0.217 4.560 4.340 0.004 0.000 0.262 85 L C 0.619 177.527 176.870 0.063 0.000 1.165 85 L CA -0.144 54.751 54.840 0.091 0.000 0.978 85 L CB 0.377 42.500 42.059 0.107 0.000 1.337 85 L HN 0.268 nan 8.230 nan 0.000 0.563 86 Q N 0.318 120.148 119.800 0.050 0.000 2.417 86 Q HA 0.009 4.352 4.340 0.004 0.000 0.241 86 Q C 0.138 176.167 176.000 0.048 0.000 1.008 86 Q CA -0.345 55.481 55.803 0.039 0.000 0.901 86 Q CB 1.207 29.964 28.738 0.032 0.000 1.259 86 Q HN 0.013 nan 8.270 nan 0.000 0.489 87 D N 0.342 120.758 120.400 0.028 0.000 2.219 87 D HA -0.102 4.540 4.640 0.004 0.000 0.205 87 D C 0.177 176.518 176.300 0.068 0.000 0.970 87 D CA 0.910 54.921 54.000 0.018 0.000 0.851 87 D CB 0.057 40.833 40.800 -0.040 0.000 0.943 87 D HN 0.333 nan 8.370 nan 0.000 0.488 88 N N 1.218 119.952 118.700 0.058 0.000 2.408 88 N HA 0.017 4.760 4.740 0.004 0.000 0.257 88 N C 0.807 176.361 175.510 0.074 0.000 1.064 88 N CA -0.138 52.955 53.050 0.071 0.000 0.952 88 N CB 0.631 39.141 38.487 0.037 0.000 1.093 88 N HN 0.132 nan 8.380 nan 0.000 0.490 89 I N 1.280 121.903 120.570 0.088 0.000 3.749 89 I HA 0.200 4.372 4.170 0.004 0.000 0.314 89 I C 1.450 177.571 176.117 0.008 0.000 1.267 89 I CA -0.253 61.066 61.300 0.032 0.000 1.169 89 I CB -0.028 37.943 38.000 -0.049 0.000 1.009 89 I HN 0.315 nan 8.210 nan 0.000 0.444 90 A N 1.807 124.632 122.820 0.008 0.000 1.908 90 A HA -0.200 4.122 4.320 0.004 0.000 0.218 90 A C 1.972 179.551 177.584 -0.009 0.000 1.181 90 A CA 2.120 54.150 52.037 -0.012 0.000 0.627 90 A CB -0.510 18.485 19.000 -0.009 0.000 0.818 90 A HN 0.517 nan 8.150 nan 0.000 0.445 91 D N -0.065 120.343 120.400 0.013 0.000 2.097 91 D HA -0.023 4.620 4.640 0.004 0.000 0.197 91 D C 2.324 178.649 176.300 0.041 0.000 0.984 91 D CA 1.442 55.455 54.000 0.023 0.000 0.826 91 D CB -0.468 40.351 40.800 0.031 0.000 0.973 91 D HN 0.411 nan 8.370 nan 0.000 0.460 92 A N 1.010 123.874 122.820 0.073 0.000 1.908 92 A HA -0.161 4.161 4.320 0.004 0.000 0.218 92 A C 2.577 180.258 177.584 0.162 0.000 1.181 92 A CA 1.295 53.423 52.037 0.153 0.000 0.627 92 A CB -0.862 18.240 19.000 0.170 0.000 0.818 92 A HN 0.138 nan 8.150 nan 0.000 0.445 93 V N -0.285 119.684 119.914 0.091 0.000 2.343 93 V HA -0.262 3.861 4.120 0.004 0.000 0.247 93 V C 3.044 179.019 176.094 -0.198 0.000 1.051 93 V CA 2.002 64.271 62.300 -0.052 0.000 1.036 93 V CB -1.101 30.652 31.823 -0.116 0.000 0.654 93 V HN 0.637 nan 8.190 nan 0.000 0.451 94 A N -1.500 121.247 122.820 -0.120 0.000 1.930 94 A HA -0.272 4.051 4.320 0.004 0.000 0.217 94 A C 2.369 179.896 177.584 -0.095 0.000 1.175 94 A CA 1.970 53.932 52.037 -0.126 0.000 0.627 94 A CB -1.054 17.912 19.000 -0.057 0.000 0.815 94 A HN 0.610 nan 8.150 nan 0.000 0.443 95 c N -0.918 117.660 118.600 -0.038 0.000 2.450 95 c HA 0.271 4.843 4.570 0.004 0.000 0.279 95 c C 3.097 177.126 174.090 -0.102 0.000 1.335 95 c CA 0.822 57.143 56.329 -0.013 0.000 1.749 95 c CB -1.237 41.313 42.510 0.066 0.000 1.963 95 c HN 0.656 nan 8.230 nan 0.000 0.501 96 A N 0.334 123.073 122.820 -0.135 0.000 1.969 96 A HA -0.119 4.204 4.320 0.004 0.000 0.218 96 A C 2.233 179.710 177.584 -0.178 0.000 1.169 96 A CA 1.464 53.386 52.037 -0.191 0.000 0.635 96 A CB -0.494 18.108 19.000 -0.662 0.000 0.810 96 A HN 0.732 nan 8.150 nan 0.000 0.445 97 K N -0.808 119.396 120.400 -0.326 0.000 2.097 97 K HA -0.154 4.168 4.320 0.004 0.000 0.205 97 K C 2.312 178.912 176.600 0.000 0.000 1.050 97 K CA 1.501 57.589 56.287 -0.333 0.000 0.938 97 K CB -0.123 31.974 32.500 -0.671 0.000 0.718 97 K HN 0.352 nan 8.250 nan 0.000 0.442 98 R N 1.344 121.812 120.500 -0.053 0.000 2.075 98 R HA -0.077 4.265 4.340 0.004 0.000 0.232 98 R C 1.905 178.129 176.300 -0.127 0.000 1.126 98 R CA 1.181 57.282 56.100 0.001 0.000 0.963 98 R CB -0.612 29.719 30.300 0.052 0.000 0.858 98 R HN -0.062 nan 8.270 nan 0.000 0.435 99 V N 0.832 120.493 119.914 -0.421 0.000 2.295 99 V HA -0.251 3.872 4.120 0.004 0.000 0.246 99 V C 2.370 178.230 176.094 -0.390 0.000 1.049 99 V CA 1.861 63.624 62.300 -0.895 0.000 1.024 99 V CB -0.691 30.372 31.823 -1.267 0.000 0.648 99 V HN 0.442 nan 8.190 nan 0.000 0.447 100 V N -1.248 118.635 119.914 -0.052 0.000 2.626 100 V HA -0.165 3.957 4.120 0.004 0.000 0.252 100 V C 2.289 178.410 176.094 0.045 0.000 1.067 100 V CA 1.701 64.046 62.300 0.075 0.000 1.081 100 V CB -1.065 30.940 31.823 0.303 0.000 0.686 100 V HN 0.391 nan 8.190 nan 0.000 0.468 101 R N 0.505 121.050 120.500 0.076 0.000 2.341 101 R HA -0.012 4.331 4.340 0.004 0.000 0.213 101 R C 0.348 176.671 176.300 0.039 0.000 1.082 101 R CA 0.733 56.873 56.100 0.066 0.000 1.017 101 R CB -0.263 30.099 30.300 0.103 0.000 0.860 101 R HN 0.609 nan 8.270 nan 0.000 0.473 102 D N -0.534 119.882 120.400 0.027 0.000 2.354 102 D HA 0.054 4.697 4.640 0.004 0.000 0.247 102 D C -1.279 175.020 176.300 -0.001 0.000 1.138 102 D CA -1.757 52.267 54.000 0.040 0.000 0.958 102 D CB 0.771 41.633 40.800 0.104 0.000 1.144 102 D HN -0.142 nan 8.370 nan 0.000 0.458 103 P HA -0.236 nan 4.420 nan 0.000 0.219 103 P C 0.353 177.636 177.300 -0.029 0.000 1.147 103 P CA 1.511 64.602 63.100 -0.016 0.000 0.821 103 P CB 0.294 31.986 31.700 -0.013 0.000 0.771 104 Q N -1.602 118.172 119.800 -0.043 0.000 2.378 104 Q HA 0.284 4.627 4.340 0.004 0.000 0.216 104 Q C 1.364 177.315 176.000 -0.082 0.000 0.892 104 Q CA 0.396 56.167 55.803 -0.052 0.000 0.931 104 Q CB 0.389 29.095 28.738 -0.054 0.000 1.086 104 Q HN 0.246 nan 8.270 nan 0.000 0.528 105 G N 1.973 110.719 108.800 -0.090 0.000 2.528 105 G HA2 -0.371 3.592 3.960 0.004 0.000 0.262 105 G HA3 -0.371 3.592 3.960 0.004 0.000 0.262 105 G C 0.440 175.242 174.900 -0.162 0.000 1.200 105 G CA 0.070 45.097 45.100 -0.122 0.000 0.951 105 G HN 0.346 nan 8.290 nan 0.000 0.566 106 I N 1.218 121.587 120.570 -0.334 0.000 2.830 106 I HA 0.054 4.227 4.170 0.004 0.000 0.263 106 I C 2.632 178.512 176.117 -0.395 0.000 1.230 106 I CA 1.266 62.265 61.300 -0.501 0.000 1.480 106 I CB -0.197 37.097 38.000 -1.175 0.000 1.095 106 I HN 0.490 nan 8.210 nan 0.000 0.455 107 R N 0.529 120.857 120.500 -0.286 0.000 2.328 107 R HA -0.059 4.283 4.340 0.004 0.000 0.207 107 R C 2.238 178.588 176.300 0.084 0.000 1.056 107 R CA 0.825 56.950 56.100 0.042 0.000 1.016 107 R CB -0.267 30.073 30.300 0.067 0.000 0.872 107 R HN 0.443 nan 8.270 nan 0.000 0.471 108 A N 0.730 123.535 122.820 -0.026 0.000 1.978 108 A HA -0.139 4.183 4.320 0.004 0.000 0.220 108 A C 0.451 177.964 177.584 -0.117 0.000 1.170 108 A CA 0.688 52.627 52.037 -0.163 0.000 0.636 108 A CB -0.218 18.519 19.000 -0.439 0.000 0.810 108 A HN 0.298 nan 8.150 nan 0.000 0.448 109 W N 0.106 121.415 121.300 0.013 0.000 2.335 109 W HA 0.359 5.021 4.660 0.004 0.000 0.306 109 W C 0.669 177.274 176.519 0.143 0.000 1.216 109 W CA -0.667 56.731 57.345 0.089 0.000 1.237 109 W CB 1.101 30.625 29.460 0.107 0.000 1.243 109 W HN 0.002 nan 8.180 nan 0.000 0.493 110 V N 3.703 123.791 119.914 0.291 0.000 2.626 110 V HA -0.297 3.826 4.120 0.004 0.000 0.252 110 V C 2.264 178.472 176.094 0.191 0.000 1.067 110 V CA 2.251 64.672 62.300 0.203 0.000 1.081 110 V CB -0.998 30.898 31.823 0.122 0.000 0.686 110 V HN 0.739 nan 8.190 nan 0.000 0.468 111 A N -0.591 122.372 122.820 0.239 0.000 1.940 111 A HA -0.288 4.035 4.320 0.004 0.000 0.219 111 A C 1.924 179.576 177.584 0.112 0.000 1.176 111 A CA 1.956 54.087 52.037 0.158 0.000 0.631 111 A CB -0.875 18.260 19.000 0.225 0.000 0.814 111 A HN 0.722 nan 8.150 nan 0.000 0.446 112 W N 0.786 122.128 121.300 0.070 0.000 2.333 112 W HA -0.249 4.414 4.660 0.005 0.000 0.316 112 W C 2.343 178.845 176.519 -0.028 0.000 1.215 112 W CA 2.323 59.669 57.345 0.002 0.000 1.278 112 W CB -0.243 29.219 29.460 0.002 0.000 1.154 112 W HN 0.283 nan 8.180 nan 0.000 0.486 113 R N 0.094 120.623 120.500 0.049 0.000 2.083 113 R HA -0.208 4.134 4.340 0.004 0.000 0.237 113 R C 1.978 178.124 176.300 -0.256 0.000 1.137 113 R CA 2.025 58.046 56.100 -0.133 0.000 0.951 113 R CB -0.894 29.449 30.300 0.071 0.000 0.851 113 R HN 0.207 nan 8.270 nan 0.000 0.434 114 N N 0.270 118.858 118.700 -0.187 0.000 2.080 114 N HA -0.120 4.622 4.740 0.004 0.000 0.189 114 N C 1.402 176.704 175.510 -0.346 0.000 1.036 114 N CA 1.358 54.272 53.050 -0.226 0.000 0.846 114 N CB -0.083 38.291 38.487 -0.187 0.000 1.015 114 N HN 0.260 nan 8.380 nan 0.000 0.423 115 R N -0.806 119.421 120.500 -0.454 0.000 2.334 115 R HA 0.342 4.685 4.340 0.004 0.000 0.212 115 R C 1.002 177.051 176.300 -0.418 0.000 0.897 115 R CA 0.175 55.911 56.100 -0.606 0.000 1.056 115 R CB -0.183 29.324 30.300 -1.321 0.000 1.046 115 R HN 0.280 nan 8.270 nan 0.000 0.513 116 c N 0.184 118.463 118.600 -0.536 0.000 2.544 116 c HA 0.146 4.719 4.570 0.004 0.000 0.475 116 c C 1.230 174.888 174.090 -0.721 0.000 1.360 116 c CA -0.369 55.614 56.329 -0.577 0.000 2.555 116 c CB -0.114 41.939 42.510 -0.762 0.000 3.012 116 c HN 0.441 nan 8.230 nan 0.000 0.552 117 Q N 2.239 121.312 119.800 -1.211 0.000 2.283 117 Q HA -0.025 4.317 4.340 0.004 0.000 0.301 117 Q C 0.047 175.817 176.000 -0.384 0.000 1.063 117 Q CA 1.126 56.370 55.803 -0.931 0.000 0.952 117 Q CB -0.248 27.955 28.738 -0.891 0.000 1.166 117 Q HN 0.683 nan 8.270 nan 0.000 0.381 118 N N 1.618 120.198 118.700 -0.202 0.000 2.741 118 N HA -0.235 4.508 4.740 0.004 0.000 0.251 118 N C -1.018 174.441 175.510 -0.086 0.000 1.112 118 N CA 0.768 53.757 53.050 -0.102 0.000 0.750 118 N CB -0.478 37.956 38.487 -0.089 0.000 1.119 118 N HN 0.595 nan 8.380 nan 0.000 0.561 119 R N 0.163 120.607 120.500 -0.093 0.000 2.902 119 R HA 0.321 4.663 4.340 0.004 0.000 0.258 119 R C -0.758 175.550 176.300 0.013 0.000 1.071 119 R CA -0.876 55.199 56.100 -0.042 0.000 1.024 119 R CB 0.749 31.020 30.300 -0.049 0.000 1.184 119 R HN -0.059 nan 8.270 nan 0.000 0.492 120 D N 1.749 122.170 120.400 0.035 0.000 2.402 120 D HA 0.058 4.701 4.640 0.004 0.000 0.235 120 D C 0.833 177.200 176.300 0.113 0.000 1.226 120 D CA -0.192 53.841 54.000 0.055 0.000 0.918 120 D CB 1.031 41.848 40.800 0.029 0.000 1.043 120 D HN 0.389 nan 8.370 nan 0.000 0.506 121 V N 1.879 121.892 119.914 0.166 0.000 3.649 121 V HA 0.148 4.271 4.120 0.004 0.000 0.275 121 V C 2.035 178.309 176.094 0.300 0.000 1.281 121 V CA 0.059 62.562 62.300 0.338 0.000 1.143 121 V CB -0.498 31.513 31.823 0.312 0.000 0.892 121 V HN 0.284 nan 8.190 nan 0.000 0.441 122 R N 2.007 122.592 120.500 0.143 0.000 2.119 122 R HA -0.261 4.082 4.340 0.004 0.000 0.246 122 R C 2.477 178.810 176.300 0.056 0.000 1.146 122 R CA 2.443 58.600 56.100 0.095 0.000 0.962 122 R CB -0.567 29.763 30.300 0.051 0.000 0.863 122 R HN 0.873 nan 8.270 nan 0.000 0.442 123 Q N -0.316 119.460 119.800 -0.041 0.000 2.268 123 Q HA -0.239 4.104 4.340 0.004 0.000 0.210 123 Q C 1.156 177.049 176.000 -0.179 0.000 0.988 123 Q CA 1.811 57.519 55.803 -0.158 0.000 0.883 123 Q CB -0.475 28.088 28.738 -0.291 0.000 0.911 123 Q HN 0.481 nan 8.270 nan 0.000 0.430 124 Y N 0.893 121.232 120.300 0.065 0.000 2.439 124 Y HA -0.032 4.520 4.550 0.003 0.000 0.292 124 Y C 2.169 178.100 175.900 0.051 0.000 1.130 124 Y CA 1.046 59.190 58.100 0.074 0.000 1.254 124 Y CB 0.435 38.956 38.460 0.101 0.000 1.000 124 Y HN 0.240 nan 8.280 nan 0.000 0.554 125 V N -3.800 116.212 119.914 0.164 0.000 3.477 125 V HA 0.238 4.361 4.120 0.004 0.000 0.297 125 V C 0.209 176.336 176.094 0.056 0.000 1.433 125 V CA -0.395 61.965 62.300 0.100 0.000 1.052 125 V CB -0.090 31.794 31.823 0.103 0.000 0.895 125 V HN -0.080 nan 8.190 nan 0.000 0.438 126 Q N 2.020 121.844 119.800 0.040 0.000 2.289 126 Q HA 0.426 4.769 4.340 0.004 0.000 0.273 126 Q C 1.399 177.408 176.000 0.015 0.000 1.029 126 Q CA 1.258 57.074 55.803 0.022 0.000 0.896 126 Q CB 0.591 29.334 28.738 0.008 0.000 1.182 126 Q HN 0.999 nan 8.270 nan 0.000 0.385 127 G N 1.908 110.716 108.800 0.014 0.000 2.162 127 G HA2 -0.321 3.642 3.960 0.004 0.000 0.260 127 G HA3 -0.321 3.642 3.960 0.004 0.000 0.260 127 G C 0.797 175.703 174.900 0.010 0.000 0.976 127 G CA 0.217 45.323 45.100 0.010 0.000 0.655 127 G HN 0.660 nan 8.290 nan 0.000 0.533 128 c N 0.293 118.901 118.600 0.013 0.000 2.594 128 c HA 0.514 5.087 4.570 0.004 0.000 0.265 128 c C 2.435 176.530 174.090 0.008 0.000 1.351 128 c CA 0.962 57.296 56.329 0.009 0.000 1.744 128 c CB -0.959 41.557 42.510 0.009 0.000 1.890 128 c HN 2.061 nan 8.230 nan 0.000 0.551 129 G N 0.866 109.673 108.800 0.011 0.000 2.143 129 G HA2 -0.195 3.768 3.960 0.004 0.000 0.249 129 G HA3 -0.195 3.768 3.960 0.004 0.000 0.249 129 G C 0.177 175.084 174.900 0.012 0.000 0.981 129 G CA 0.630 45.736 45.100 0.010 0.000 0.665 129 G HN 0.875 nan 8.290 nan 0.000 0.528 130 V N 0.000 119.923 119.914 0.016 0.000 2.409 130 V HA 0.000 4.123 4.120 0.004 0.000 0.244 130 V CA 0.000 62.311 62.300 0.018 0.000 1.235 130 V CB 0.000 31.834 31.823 0.018 0.000 1.184 130 V HN 0.000 nan 8.190 nan 0.000 0.556