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 2zfb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWSAEEKQL ITGLWGKVNV AECGAEALAR LLIVYPWTQR FFTSFGNLSS DATA SEQUENCE ASAVLGNPNV RAHGKKVLTS FGEAVKNLDN IKNTFAQLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGDIL IIVLAGHFGK DFTPDCQAAW QKLVRAVAHA LARKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.900 176.094 -0.323 0.000 1.182 1 V CA 0.000 62.087 62.300 -0.355 0.000 1.235 1 V CB 0.000 31.448 31.823 -0.624 0.000 1.184 2 H N 4.927 123.753 119.070 -0.406 0.000 2.488 2 H HA 0.441 4.979 4.556 -0.031 0.000 0.322 2 H C -1.674 173.442 175.328 -0.354 0.000 1.078 2 H CA -0.411 55.471 56.048 -0.276 0.000 1.260 2 H CB 1.059 30.737 29.762 -0.140 0.000 1.425 2 H HN 0.678 nan 8.280 nan 0.000 0.471 3 W N 3.551 124.493 121.300 -0.597 0.000 2.496 3 W HA 0.260 4.901 4.660 -0.031 0.000 0.327 3 W C 0.453 176.621 176.519 -0.585 0.000 1.086 3 W CA -0.805 56.249 57.345 -0.485 0.000 1.222 3 W CB 1.512 30.817 29.460 -0.258 0.000 1.304 3 W HN 0.603 nan 8.180 nan 0.000 0.547 4 S N 1.475 117.099 115.700 -0.127 0.000 2.645 4 S HA 0.576 5.027 4.470 -0.030 0.000 0.266 4 S C 1.045 175.646 174.600 0.003 0.000 1.258 4 S CA -0.058 58.102 58.200 -0.066 0.000 0.990 4 S CB 1.494 64.680 63.200 -0.023 0.000 0.967 4 S HN 0.665 nan 8.310 nan 0.000 0.556 5 A N 1.398 124.225 122.820 0.012 0.000 1.877 5 A HA -0.073 4.229 4.320 -0.030 0.000 0.216 5 A C 2.148 179.730 177.584 -0.003 0.000 1.186 5 A CA 1.454 53.495 52.037 0.007 0.000 0.620 5 A CB -0.963 18.046 19.000 0.016 0.000 0.822 5 A HN 0.952 nan 8.150 nan 0.000 0.443 6 E N 0.069 120.271 120.200 0.004 0.000 2.347 6 E HA -0.169 4.163 4.350 -0.030 0.000 0.196 6 E C 1.504 178.103 176.600 -0.002 0.000 1.008 6 E CA 1.166 57.567 56.400 0.002 0.000 0.852 6 E CB -0.265 29.439 29.700 0.007 0.000 0.783 6 E HN 0.801 nan 8.360 nan 0.000 0.505 7 E N 1.387 121.590 120.200 0.005 0.000 2.086 7 E HA -0.035 4.296 4.350 -0.030 0.000 0.190 7 E C 1.901 178.457 176.600 -0.073 0.000 0.975 7 E CA 0.574 56.985 56.400 0.018 0.000 0.813 7 E CB 0.226 30.006 29.700 0.133 0.000 0.768 7 E HN 0.102 nan 8.360 nan 0.000 0.457 8 K N 0.453 120.787 120.400 -0.111 0.000 2.147 8 K HA -0.165 4.137 4.320 -0.030 0.000 0.205 8 K C 2.189 178.715 176.600 -0.124 0.000 1.049 8 K CA 0.856 57.022 56.287 -0.202 0.000 0.936 8 K CB -0.036 32.363 32.500 -0.168 0.000 0.722 8 K HN 0.179 nan 8.250 nan 0.000 0.446 9 Q N 0.935 120.699 119.800 -0.060 0.000 1.993 9 Q HA -0.105 4.217 4.340 -0.030 0.000 0.202 9 Q C 2.383 178.386 176.000 0.004 0.000 0.984 9 Q CA 1.269 57.059 55.803 -0.021 0.000 0.837 9 Q CB -0.339 28.395 28.738 -0.007 0.000 0.902 9 Q HN 0.337 nan 8.270 nan 0.000 0.423 10 L N 0.307 121.535 121.223 0.007 0.000 2.043 10 L HA -0.245 4.076 4.340 -0.030 0.000 0.212 10 L C 2.455 179.414 176.870 0.148 0.000 1.075 10 L CA 1.087 55.963 54.840 0.059 0.000 0.752 10 L CB -0.442 41.643 42.059 0.044 0.000 0.891 10 L HN 0.219 nan 8.230 nan 0.000 0.432 11 I N -1.199 119.365 120.570 -0.010 0.000 2.193 11 I HA -0.243 3.909 4.170 -0.030 0.000 0.240 11 I C 2.523 178.723 176.117 0.138 0.000 1.084 11 I CA 1.471 62.709 61.300 -0.102 0.000 1.365 11 I CB -0.359 37.271 38.000 -0.616 0.000 1.064 11 I HN 0.182 nan 8.210 nan 0.000 0.410 12 T N 0.260 114.830 114.554 0.027 0.000 2.777 12 T HA -0.084 4.248 4.350 -0.030 0.000 0.266 12 T C 1.840 176.648 174.700 0.180 0.000 1.040 12 T CA 1.429 63.589 62.100 0.100 0.000 1.141 12 T CB -0.550 68.321 68.868 0.005 0.000 0.868 12 T HN 0.560 nan 8.240 nan 0.000 0.444 13 G N 1.006 109.878 108.800 0.121 0.000 2.462 13 G HA2 -0.120 3.821 3.960 -0.030 0.000 0.220 13 G HA3 -0.120 3.821 3.960 -0.030 0.000 0.220 13 G C 1.425 176.387 174.900 0.103 0.000 1.121 13 G CA 0.330 45.489 45.100 0.097 0.000 0.758 13 G HN 0.385 nan 8.290 nan 0.000 0.559 14 L N -1.061 120.264 121.223 0.169 0.000 2.286 14 L HA 0.206 4.528 4.340 -0.030 0.000 0.203 14 L C 2.299 179.284 176.870 0.191 0.000 1.068 14 L CA 0.502 55.365 54.840 0.037 0.000 0.811 14 L CB -0.719 41.354 42.059 0.023 0.000 0.989 14 L HN 0.488 nan 8.230 nan 0.000 0.467 15 W N 1.403 122.841 121.300 0.231 0.000 2.308 15 W HA -0.262 4.380 4.660 -0.030 0.000 0.301 15 W C 1.769 178.370 176.519 0.137 0.000 1.220 15 W CA 1.503 58.984 57.345 0.226 0.000 1.240 15 W CB -0.241 29.367 29.460 0.248 0.000 1.142 15 W HN 0.323 nan 8.180 nan 0.000 0.521 16 G N 0.454 109.349 108.800 0.158 0.000 2.462 16 G HA2 -0.293 3.649 3.960 -0.030 0.000 0.220 16 G HA3 -0.293 3.649 3.960 -0.030 0.000 0.220 16 G C 1.376 176.257 174.900 -0.032 0.000 1.121 16 G CA 1.074 46.194 45.100 0.032 0.000 0.758 16 G HN 0.339 nan 8.290 nan 0.000 0.559 17 K N -0.505 119.916 120.400 0.035 0.000 2.358 17 K HA 0.305 4.607 4.320 -0.030 0.000 0.200 17 K C -0.099 176.540 176.600 0.066 0.000 1.030 17 K CA -0.335 56.009 56.287 0.095 0.000 1.097 17 K CB 1.505 34.153 32.500 0.247 0.000 0.862 17 K HN 0.086 nan 8.250 nan 0.000 0.534 18 V N 2.952 122.830 119.914 -0.061 0.000 2.530 18 V HA 0.023 4.124 4.120 -0.030 0.000 0.282 18 V C 0.071 175.980 176.094 -0.309 0.000 1.048 18 V CA -0.671 61.516 62.300 -0.188 0.000 0.997 18 V CB 0.884 32.544 31.823 -0.272 0.000 0.987 18 V HN 0.265 nan 8.190 nan 0.000 0.477 19 N N 4.497 123.031 118.700 -0.277 0.000 2.415 19 N HA 0.062 4.783 4.740 -0.030 0.000 0.250 19 N C 0.875 176.245 175.510 -0.233 0.000 1.127 19 N CA -0.049 52.861 53.050 -0.233 0.000 0.945 19 N CB 1.592 39.965 38.487 -0.190 0.000 1.196 19 N HN 0.525 nan 8.380 nan 0.000 0.499 20 V N 2.657 122.446 119.914 -0.208 0.000 2.515 20 V HA -0.053 4.049 4.120 -0.030 0.000 0.250 20 V C 1.968 178.004 176.094 -0.096 0.000 1.058 20 V CA 1.724 63.938 62.300 -0.144 0.000 1.064 20 V CB -1.120 30.655 31.823 -0.081 0.000 0.675 20 V HN 0.519 nan 8.190 nan 0.000 0.461 21 A N 0.156 122.921 122.820 -0.092 0.000 1.897 21 A HA -0.118 4.183 4.320 -0.030 0.000 0.215 21 A C 2.166 179.701 177.584 -0.082 0.000 1.181 21 A CA 1.654 53.650 52.037 -0.068 0.000 0.620 21 A CB -0.521 18.445 19.000 -0.057 0.000 0.821 21 A HN 0.636 nan 8.150 nan 0.000 0.443 22 E N -0.601 119.533 120.200 -0.110 0.000 2.001 22 E HA -0.190 4.141 4.350 -0.030 0.000 0.195 22 E C 2.174 178.682 176.600 -0.152 0.000 1.002 22 E CA 1.669 58.004 56.400 -0.109 0.000 0.819 22 E CB -0.320 29.320 29.700 -0.100 0.000 0.769 22 E HN 0.672 nan 8.360 nan 0.000 0.454 23 C N 0.430 119.567 119.300 -0.272 0.000 2.413 23 C HA -0.122 4.320 4.460 -0.030 0.000 0.276 23 C C 2.679 177.578 174.990 -0.151 0.000 1.236 23 C CA 0.783 59.617 59.018 -0.307 0.000 1.735 23 C CB -1.622 25.897 27.740 -0.370 0.000 2.031 23 C HN 0.690 nan 8.230 nan 0.000 0.474 24 G N 0.790 109.532 108.800 -0.096 0.000 2.556 24 G HA2 -0.218 3.723 3.960 -0.030 0.000 0.220 24 G HA3 -0.218 3.723 3.960 -0.030 0.000 0.220 24 G C 1.842 176.724 174.900 -0.030 0.000 1.156 24 G CA 1.518 46.598 45.100 -0.033 0.000 0.766 24 G HN 0.684 nan 8.290 nan 0.000 0.583 25 A N -0.210 122.586 122.820 -0.042 0.000 1.968 25 A HA 0.104 4.405 4.320 -0.030 0.000 0.217 25 A C 2.229 179.796 177.584 -0.029 0.000 1.169 25 A CA 1.712 53.731 52.037 -0.030 0.000 0.638 25 A CB -0.210 18.770 19.000 -0.034 0.000 0.812 25 A HN 0.349 nan 8.150 nan 0.000 0.446 26 E N 0.065 120.241 120.200 -0.040 0.000 2.028 26 E HA -0.132 4.200 4.350 -0.030 0.000 0.191 26 E C 2.463 179.048 176.600 -0.025 0.000 0.988 26 E CA 1.147 57.531 56.400 -0.026 0.000 0.799 26 E CB -0.472 29.217 29.700 -0.020 0.000 0.755 26 E HN 0.518 nan 8.360 nan 0.000 0.447 27 A N 1.367 124.166 122.820 -0.036 0.000 1.903 27 A HA -0.219 4.083 4.320 -0.030 0.000 0.219 27 A C 2.217 179.811 177.584 0.016 0.000 1.191 27 A CA 1.678 53.708 52.037 -0.012 0.000 0.638 27 A CB -0.665 18.326 19.000 -0.016 0.000 0.823 27 A HN 0.247 nan 8.150 nan 0.000 0.451 28 L N -0.957 120.274 121.223 0.012 0.000 2.131 28 L HA 0.167 4.489 4.340 -0.030 0.000 0.206 28 L C 2.640 179.500 176.870 -0.017 0.000 1.087 28 L CA 1.859 56.706 54.840 0.012 0.000 0.767 28 L CB -0.747 41.322 42.059 0.017 0.000 0.917 28 L HN 0.332 nan 8.230 nan 0.000 0.441 29 A N -0.448 122.361 122.820 -0.019 0.000 1.898 29 A HA -0.173 4.129 4.320 -0.030 0.000 0.216 29 A C 2.433 179.998 177.584 -0.032 0.000 1.181 29 A CA 1.510 53.532 52.037 -0.026 0.000 0.620 29 A CB -0.463 18.523 19.000 -0.023 0.000 0.819 29 A HN 0.436 nan 8.150 nan 0.000 0.442 30 R N -1.109 119.374 120.500 -0.027 0.000 2.081 30 R HA -0.098 4.223 4.340 -0.030 0.000 0.235 30 R C 2.141 178.409 176.300 -0.054 0.000 1.131 30 R CA 1.372 57.446 56.100 -0.044 0.000 0.960 30 R CB -0.556 29.727 30.300 -0.028 0.000 0.856 30 R HN 0.512 nan 8.270 nan 0.000 0.436 31 L N 1.225 122.450 121.223 0.003 0.000 1.989 31 L HA -0.186 4.136 4.340 -0.030 0.000 0.211 31 L C 1.916 178.778 176.870 -0.014 0.000 1.071 31 L CA 1.765 56.639 54.840 0.056 0.000 0.749 31 L CB -0.450 41.665 42.059 0.092 0.000 0.890 31 L HN 0.131 nan 8.230 nan 0.000 0.431 32 L N -1.054 120.151 121.223 -0.029 0.000 2.083 32 L HA -0.208 4.114 4.340 -0.030 0.000 0.209 32 L C 2.427 179.261 176.870 -0.061 0.000 1.083 32 L CA 1.393 56.215 54.840 -0.030 0.000 0.752 32 L CB -0.356 41.690 42.059 -0.021 0.000 0.899 32 L HN 0.323 nan 8.230 nan 0.000 0.433 33 I N -1.615 118.904 120.570 -0.085 0.000 2.400 33 I HA -0.153 3.999 4.170 -0.030 0.000 0.248 33 I C 2.186 178.191 176.117 -0.187 0.000 1.109 33 I CA 0.535 61.774 61.300 -0.101 0.000 1.425 33 I CB 0.015 37.968 38.000 -0.079 0.000 1.094 33 I HN -0.030 nan 8.210 nan 0.000 0.425 34 V N -0.397 119.325 119.914 -0.319 0.000 2.591 34 V HA -0.164 3.937 4.120 -0.030 0.000 0.249 34 V C 0.241 175.816 176.094 -0.865 0.000 1.053 34 V CA 1.182 63.119 62.300 -0.604 0.000 1.068 34 V CB -0.631 30.710 31.823 -0.803 0.000 0.689 34 V HN 0.308 nan 8.190 nan 0.000 0.462 35 Y N 0.726 120.848 120.300 -0.297 0.000 2.837 35 Y HA 0.390 4.937 4.550 -0.005 0.000 0.356 35 Y C -1.605 173.911 175.900 -0.640 0.000 1.035 35 Y CA -3.044 54.637 58.100 -0.699 0.000 1.165 35 Y CB 0.317 38.072 38.460 -1.176 0.000 1.147 35 Y HN 0.128 nan 8.280 nan 0.000 0.628 36 P HA -0.191 nan 4.420 nan 0.000 0.223 36 P C 1.106 178.475 177.300 0.115 0.000 1.144 36 P CA 1.413 64.519 63.100 0.009 0.000 0.783 36 P CB -0.031 31.720 31.700 0.085 0.000 0.771 37 W N 1.272 122.683 121.300 0.184 0.000 2.519 37 W HA -0.065 4.572 4.660 -0.038 0.000 0.266 37 W C 1.634 178.318 176.519 0.276 0.000 1.253 37 W CA 1.601 59.059 57.345 0.189 0.000 1.274 37 W CB -2.290 27.268 29.460 0.162 0.000 1.114 37 W HN -0.093 nan 8.180 nan 0.000 0.596 38 T N -1.402 113.052 114.554 -0.166 0.000 2.946 38 T HA -0.250 4.082 4.350 -0.030 0.000 0.271 38 T C 1.552 176.489 174.700 0.394 0.000 1.104 38 T CA 1.712 63.880 62.100 0.114 0.000 1.114 38 T CB -0.609 68.231 68.868 -0.046 0.000 0.867 38 T HN 0.483 nan 8.240 nan 0.000 0.513 39 Q N 1.315 121.281 119.800 0.277 0.000 2.096 39 Q HA -0.181 4.141 4.340 -0.030 0.000 0.204 39 Q C 2.565 178.721 176.000 0.260 0.000 0.982 39 Q CA 1.883 57.853 55.803 0.277 0.000 0.850 39 Q CB -0.257 28.583 28.738 0.171 0.000 0.901 39 Q HN 0.782 nan 8.270 nan 0.000 0.422 40 R N -0.471 120.150 120.500 0.203 0.000 2.152 40 R HA -0.115 4.206 4.340 -0.030 0.000 0.232 40 R C 1.684 177.894 176.300 -0.149 0.000 1.117 40 R CA 1.480 57.582 56.100 0.004 0.000 0.981 40 R CB -0.699 29.550 30.300 -0.086 0.000 0.870 40 R HN 0.146 nan 8.270 nan 0.000 0.451 41 F N 0.419 120.292 119.950 -0.128 0.000 2.333 41 F HA -0.016 4.494 4.527 -0.030 0.000 0.300 41 F C 0.694 176.091 175.800 -0.672 0.000 1.083 41 F CA 0.751 58.505 58.000 -0.411 0.000 1.395 41 F CB 0.029 38.691 39.000 -0.563 0.000 1.056 41 F HN -0.078 nan 8.300 nan 0.000 0.529 42 F N -0.965 118.917 119.950 -0.113 0.000 2.893 42 F HA 0.218 4.724 4.527 -0.034 0.000 0.340 42 F C 1.409 177.000 175.800 -0.348 0.000 1.300 42 F CA -0.255 57.453 58.000 -0.486 0.000 1.227 42 F CB -0.465 38.176 39.000 -0.598 0.000 1.044 42 F HN -0.285 nan 8.300 nan 0.000 0.512 43 T N -1.247 113.253 114.554 -0.090 0.000 2.937 43 T HA -0.159 4.173 4.350 -0.030 0.000 0.260 43 T C 2.304 177.033 174.700 0.049 0.000 1.051 43 T CA 1.593 63.694 62.100 0.002 0.000 1.141 43 T CB -0.063 68.793 68.868 -0.019 0.000 0.879 43 T HN 0.415 nan 8.240 nan 0.000 0.459 44 S N 1.036 116.749 115.700 0.021 0.000 2.484 44 S HA -0.131 4.320 4.470 -0.030 0.000 0.250 44 S C 1.185 175.980 174.600 0.324 0.000 0.995 44 S CA 0.889 59.164 58.200 0.124 0.000 0.967 44 S CB -0.706 62.553 63.200 0.098 0.000 0.752 44 S HN 0.373 nan 8.310 nan 0.000 0.517 45 F N 2.349 122.347 119.950 0.081 0.000 2.731 45 F HA 0.414 4.924 4.527 -0.029 0.000 0.304 45 F C 1.903 177.733 175.800 0.049 0.000 1.133 45 F CA -0.718 57.322 58.000 0.068 0.000 1.380 45 F CB -0.926 38.124 39.000 0.082 0.000 1.079 45 F HN 0.431 nan 8.300 nan 0.000 0.550 46 G N 1.118 110.048 108.800 0.217 0.000 2.601 46 G HA2 -0.369 3.572 3.960 -0.030 0.000 0.261 46 G HA3 -0.369 3.572 3.960 -0.030 0.000 0.261 46 G C -0.021 174.955 174.900 0.127 0.000 1.289 46 G CA -0.269 44.910 45.100 0.131 0.000 0.920 46 G HN 0.408 nan 8.290 nan 0.000 0.571 47 N N 0.219 118.971 118.700 0.088 0.000 2.447 47 N HA 0.381 5.103 4.740 -0.030 0.000 0.263 47 N C 0.998 176.560 175.510 0.086 0.000 1.226 47 N CA 0.514 53.610 53.050 0.076 0.000 0.906 47 N CB 0.105 38.623 38.487 0.051 0.000 1.060 47 N HN 0.595 nan 8.380 nan 0.000 0.468 48 L N 1.755 123.031 121.223 0.089 0.000 2.727 48 L HA 0.435 4.757 4.340 -0.030 0.000 0.210 48 L C 1.475 178.380 176.870 0.059 0.000 1.934 48 L CA -0.126 54.763 54.840 0.081 0.000 2.874 48 L CB -0.422 41.699 42.059 0.105 0.000 2.806 48 L HN 0.775 nan 8.230 nan 0.000 0.676 49 S N -1.382 114.351 115.700 0.055 0.000 1.860 49 S HA -0.196 4.256 4.470 -0.030 0.000 0.241 49 S C 0.155 174.775 174.600 0.032 0.000 1.007 49 S CA 0.597 58.824 58.200 0.045 0.000 1.412 49 S CB -1.699 61.526 63.200 0.043 0.000 1.757 49 S HN 1.163 nan 8.310 nan 0.000 0.547 50 S N 0.476 116.192 115.700 0.026 0.000 2.547 50 S HA 0.850 5.302 4.470 -0.030 0.000 0.281 50 S C 1.257 175.863 174.600 0.009 0.000 1.118 50 S CA 0.365 58.574 58.200 0.016 0.000 0.947 50 S CB 1.386 64.595 63.200 0.014 0.000 1.053 50 S HN 1.810 nan 8.310 nan 0.000 0.482 51 A N 3.525 126.345 122.820 0.000 0.000 1.909 51 A HA -0.193 4.108 4.320 -0.030 0.000 0.221 51 A C 2.450 180.030 177.584 -0.006 0.000 1.223 51 A CA 3.109 55.141 52.037 -0.008 0.000 0.658 51 A CB -1.858 17.133 19.000 -0.015 0.000 0.831 51 A HN 1.808 nan 8.150 nan 0.000 0.462 52 S N -0.363 115.335 115.700 -0.004 0.000 2.406 52 S HA 0.164 4.616 4.470 -0.030 0.000 0.228 52 S C 2.103 176.702 174.600 -0.000 0.000 1.020 52 S CA 1.337 59.535 58.200 -0.005 0.000 0.965 52 S CB -0.719 62.478 63.200 -0.005 0.000 0.798 52 S HN 1.094 nan 8.310 nan 0.000 0.488 53 A N 2.029 124.853 122.820 0.007 0.000 1.873 53 A HA -0.021 4.281 4.320 -0.030 0.000 0.218 53 A C 2.445 180.037 177.584 0.014 0.000 1.193 53 A CA 2.020 54.065 52.037 0.014 0.000 0.629 53 A CB -1.432 17.582 19.000 0.024 0.000 0.826 53 A HN 0.495 nan 8.150 nan 0.000 0.447 54 V N 0.048 119.971 119.914 0.015 0.000 2.282 54 V HA -0.262 3.840 4.120 -0.030 0.000 0.249 54 V C 2.533 178.626 176.094 -0.002 0.000 1.057 54 V CA 1.866 64.174 62.300 0.013 0.000 1.032 54 V CB -0.812 31.014 31.823 0.005 0.000 0.645 54 V HN 0.490 nan 8.190 nan 0.000 0.447 55 L N 0.694 121.912 121.223 -0.008 0.000 2.046 55 L HA -0.027 4.295 4.340 -0.030 0.000 0.208 55 L C 2.293 179.153 176.870 -0.018 0.000 1.077 55 L CA 2.422 57.252 54.840 -0.015 0.000 0.747 55 L CB -1.782 40.267 42.059 -0.017 0.000 0.896 55 L HN 0.478 nan 8.230 nan 0.000 0.432 56 G N -1.356 107.435 108.800 -0.014 0.000 3.314 56 G HA2 -0.064 3.878 3.960 -0.030 0.000 0.238 56 G HA3 -0.064 3.878 3.960 -0.030 0.000 0.238 56 G C 0.489 175.376 174.900 -0.021 0.000 1.184 56 G CA -0.326 44.764 45.100 -0.017 0.000 0.806 56 G HN 0.382 nan 8.290 nan 0.000 0.536 57 N N 0.930 119.615 118.700 -0.024 0.000 2.408 57 N HA 0.264 4.985 4.740 -0.030 0.000 0.257 57 N C -0.963 174.500 175.510 -0.078 0.000 1.064 57 N CA -1.747 51.279 53.050 -0.041 0.000 0.952 57 N CB 2.128 40.601 38.487 -0.023 0.000 1.093 57 N HN -0.146 nan 8.380 nan 0.000 0.490 58 P HA -0.139 nan 4.420 nan 0.000 0.220 58 P C 0.323 177.522 177.300 -0.168 0.000 1.148 58 P CA 1.141 64.181 63.100 -0.101 0.000 0.803 58 P CB 0.282 31.934 31.700 -0.080 0.000 0.782 59 N N -0.135 118.392 118.700 -0.288 0.000 2.166 59 N HA -0.080 4.642 4.740 -0.030 0.000 0.186 59 N C 1.866 177.101 175.510 -0.459 0.000 1.019 59 N CA 0.902 53.609 53.050 -0.571 0.000 0.856 59 N CB -0.836 36.931 38.487 -1.200 0.000 0.993 59 N HN 0.052 nan 8.380 nan 0.000 0.426 60 V N 2.363 122.120 119.914 -0.263 0.000 2.343 60 V HA -0.199 3.903 4.120 -0.030 0.000 0.247 60 V C 2.344 178.414 176.094 -0.040 0.000 1.051 60 V CA 1.462 63.711 62.300 -0.084 0.000 1.036 60 V CB -0.365 31.439 31.823 -0.033 0.000 0.654 60 V HN 0.319 nan 8.190 nan 0.000 0.451 61 R N 0.758 121.221 120.500 -0.062 0.000 2.073 61 R HA -0.114 4.208 4.340 -0.030 0.000 0.234 61 R C 2.446 178.729 176.300 -0.029 0.000 1.134 61 R CA 1.594 57.669 56.100 -0.042 0.000 0.952 61 R CB -0.781 29.491 30.300 -0.047 0.000 0.850 61 R HN 0.504 nan 8.270 nan 0.000 0.433 62 A N 1.041 123.834 122.820 -0.045 0.000 1.873 62 A HA -0.219 4.083 4.320 -0.030 0.000 0.215 62 A C 2.052 179.666 177.584 0.051 0.000 1.186 62 A CA 1.734 53.762 52.037 -0.014 0.000 0.616 62 A CB -0.756 18.222 19.000 -0.036 0.000 0.823 62 A HN 0.403 nan 8.150 nan 0.000 0.442 63 H N -0.273 118.783 119.070 -0.024 0.000 2.290 63 H HA -0.044 4.493 4.556 -0.032 0.000 0.298 63 H C 2.228 177.619 175.328 0.106 0.000 1.087 63 H CA 2.010 58.120 56.048 0.104 0.000 1.291 63 H CB -0.738 29.177 29.762 0.254 0.000 1.369 63 H HN 0.342 nan 8.280 nan 0.000 0.492 64 G N 0.806 109.630 108.800 0.040 0.000 2.513 64 G HA2 -0.400 3.542 3.960 -0.030 0.000 0.219 64 G HA3 -0.400 3.542 3.960 -0.030 0.000 0.219 64 G C 1.740 176.632 174.900 -0.014 0.000 1.160 64 G CA 1.094 46.191 45.100 -0.006 0.000 0.767 64 G HN 0.449 nan 8.290 nan 0.000 0.571 65 K N 0.524 120.921 120.400 -0.006 0.000 2.147 65 K HA -0.095 4.207 4.320 -0.030 0.000 0.205 65 K C 2.442 179.060 176.600 0.030 0.000 1.049 65 K CA 1.512 57.805 56.287 0.010 0.000 0.936 65 K CB -0.190 32.311 32.500 0.002 0.000 0.722 65 K HN 0.323 nan 8.250 nan 0.000 0.446 66 K N 0.167 120.565 120.400 -0.003 0.000 2.031 66 K HA -0.065 4.236 4.320 -0.030 0.000 0.205 66 K C 2.035 178.649 176.600 0.023 0.000 1.049 66 K CA 0.917 57.209 56.287 0.008 0.000 0.939 66 K CB 0.019 32.515 32.500 -0.007 0.000 0.717 66 K HN -0.075 nan 8.250 nan 0.000 0.438 67 V N 1.927 121.815 119.914 -0.044 0.000 2.250 67 V HA -0.333 3.769 4.120 -0.030 0.000 0.250 67 V C 2.325 178.580 176.094 0.268 0.000 1.060 67 V CA 1.810 64.153 62.300 0.072 0.000 1.030 67 V CB -0.355 31.501 31.823 0.055 0.000 0.643 67 V HN 0.383 nan 8.190 nan 0.000 0.445 68 L N -0.660 120.722 121.223 0.265 0.000 1.994 68 L HA -0.189 4.132 4.340 -0.030 0.000 0.208 68 L C 2.642 179.780 176.870 0.447 0.000 1.071 68 L CA 2.373 57.450 54.840 0.396 0.000 0.745 68 L CB -1.056 41.144 42.059 0.234 0.000 0.892 68 L HN 0.406 nan 8.230 nan 0.000 0.431 69 T N -0.918 113.812 114.554 0.293 0.000 2.714 69 T HA -0.262 4.070 4.350 -0.030 0.000 0.268 69 T C 2.093 176.940 174.700 0.244 0.000 1.036 69 T CA 1.820 64.087 62.100 0.279 0.000 1.148 69 T CB -0.224 68.739 68.868 0.157 0.000 0.856 69 T HN 0.315 nan 8.240 nan 0.000 0.462 70 S N 0.233 116.050 115.700 0.194 0.000 2.351 70 S HA -0.107 4.345 4.470 -0.030 0.000 0.220 70 S C 1.675 176.350 174.600 0.125 0.000 1.035 70 S CA 1.240 59.500 58.200 0.100 0.000 1.031 70 S CB -0.638 62.607 63.200 0.076 0.000 0.928 70 S HN 0.475 nan 8.310 nan 0.000 0.433 71 F N 2.077 122.130 119.950 0.172 0.000 2.176 71 F HA -0.107 4.398 4.527 -0.036 0.000 0.301 71 F C 2.486 178.171 175.800 -0.192 0.000 1.071 71 F CA 1.045 59.082 58.000 0.062 0.000 1.289 71 F CB -1.158 37.890 39.000 0.080 0.000 1.028 71 F HN 0.377 nan 8.300 nan 0.000 0.494 72 G N -0.028 108.839 108.800 0.111 0.000 2.586 72 G HA2 -0.292 3.650 3.960 -0.030 0.000 0.218 72 G HA3 -0.292 3.650 3.960 -0.030 0.000 0.218 72 G C 1.577 176.402 174.900 -0.124 0.000 1.216 72 G CA 1.065 46.164 45.100 -0.002 0.000 0.786 72 G HN 0.262 nan 8.290 nan 0.000 0.583 73 E N 0.907 121.081 120.200 -0.043 0.000 2.208 73 E HA -0.238 4.094 4.350 -0.030 0.000 0.202 73 E C 2.788 179.314 176.600 -0.123 0.000 1.014 73 E CA 1.238 57.568 56.400 -0.117 0.000 0.819 73 E CB -0.558 29.001 29.700 -0.236 0.000 0.735 73 E HN 0.444 nan 8.360 nan 0.000 0.469 74 A N 0.849 123.635 122.820 -0.056 0.000 1.872 74 A HA -0.092 4.209 4.320 -0.030 0.000 0.214 74 A C 2.641 180.086 177.584 -0.232 0.000 1.187 74 A CA 1.226 53.245 52.037 -0.030 0.000 0.614 74 A CB -0.633 18.408 19.000 0.068 0.000 0.826 74 A HN 0.134 nan 8.150 nan 0.000 0.442 75 V N 0.359 120.027 119.914 -0.410 0.000 2.380 75 V HA -0.330 3.772 4.120 -0.030 0.000 0.251 75 V C 2.525 178.424 176.094 -0.324 0.000 1.063 75 V CA 2.571 64.556 62.300 -0.526 0.000 1.055 75 V CB -0.700 30.563 31.823 -0.933 0.000 0.657 75 V HN 0.629 nan 8.190 nan 0.000 0.455 76 K N -0.136 120.131 120.400 -0.222 0.000 2.007 76 K HA -0.131 4.171 4.320 -0.030 0.000 0.206 76 K C 1.879 178.410 176.600 -0.115 0.000 1.047 76 K CA 1.585 57.800 56.287 -0.119 0.000 0.937 76 K CB -0.114 32.345 32.500 -0.067 0.000 0.718 76 K HN 0.349 nan 8.250 nan 0.000 0.438 77 N N 0.794 119.426 118.700 -0.114 0.000 2.412 77 N HA 0.066 4.788 4.740 -0.030 0.000 0.184 77 N C 1.107 176.567 175.510 -0.083 0.000 1.101 77 N CA 0.120 53.123 53.050 -0.079 0.000 0.881 77 N CB 0.075 38.530 38.487 -0.053 0.000 0.969 77 N HN 0.148 nan 8.380 nan 0.000 0.459 78 L N 0.523 121.644 121.223 -0.171 0.000 2.463 78 L HA -0.414 3.907 4.340 -0.030 0.000 0.225 78 L C 1.128 178.000 176.870 0.004 0.000 1.130 78 L CA 1.961 56.656 54.840 -0.241 0.000 0.859 78 L CB -0.625 41.106 42.059 -0.546 0.000 0.936 78 L HN 0.339 nan 8.230 nan 0.000 0.452 79 D N -1.047 119.380 120.400 0.045 0.000 2.224 79 D HA -0.100 4.521 4.640 -0.030 0.000 0.205 79 D C 1.229 177.593 176.300 0.108 0.000 0.965 79 D CA 1.045 55.121 54.000 0.127 0.000 0.852 79 D CB -0.280 40.574 40.800 0.090 0.000 0.947 79 D HN 0.374 nan 8.370 nan 0.000 0.494 80 N N 0.473 119.214 118.700 0.069 0.000 2.714 80 N HA 0.157 4.878 4.740 -0.030 0.000 0.298 80 N C 1.042 176.606 175.510 0.089 0.000 1.298 80 N CA -0.065 53.022 53.050 0.061 0.000 1.007 80 N CB -0.077 38.424 38.487 0.024 0.000 1.318 80 N HN 0.017 nan 8.380 nan 0.000 0.516 81 I N -0.488 120.166 120.570 0.140 0.000 2.406 81 I HA -0.138 4.014 4.170 -0.030 0.000 0.249 81 I C 1.080 177.358 176.117 0.269 0.000 1.122 81 I CA 0.587 62.016 61.300 0.215 0.000 1.431 81 I CB -0.092 38.029 38.000 0.203 0.000 1.087 81 I HN 0.199 nan 8.210 nan 0.000 0.424 82 K N 1.217 121.724 120.400 0.177 0.000 2.181 82 K HA 0.018 4.320 4.320 -0.030 0.000 0.239 82 K C 0.662 177.324 176.600 0.102 0.000 1.073 82 K CA -0.056 56.317 56.287 0.144 0.000 0.839 82 K CB -0.192 32.372 32.500 0.107 0.000 1.116 82 K HN 0.058 nan 8.250 nan 0.000 0.518 83 N N -1.238 117.499 118.700 0.062 0.000 2.886 83 N HA -0.197 4.525 4.740 -0.030 0.000 0.223 83 N C 0.958 176.455 175.510 -0.022 0.000 0.828 83 N CA 2.327 55.389 53.050 0.019 0.000 1.180 83 N CB -1.326 37.172 38.487 0.018 0.000 0.972 83 N HN 0.639 nan 8.380 nan 0.000 0.616 84 T N -1.370 113.166 114.554 -0.030 0.000 3.040 84 T HA 0.261 4.593 4.350 -0.030 0.000 0.252 84 T C 1.016 175.479 174.700 -0.395 0.000 1.064 84 T CA 0.392 62.370 62.100 -0.204 0.000 1.110 84 T CB 0.023 68.737 68.868 -0.256 0.000 0.921 84 T HN 0.242 nan 8.240 nan 0.000 0.480 85 F N 0.777 120.681 119.950 -0.077 0.000 2.664 85 F HA 0.503 5.016 4.527 -0.024 0.000 0.303 85 F C 2.021 177.767 175.800 -0.089 0.000 1.092 85 F CA -0.515 57.423 58.000 -0.103 0.000 1.305 85 F CB -0.198 38.710 39.000 -0.153 0.000 1.054 85 F HN 0.074 nan 8.300 nan 0.000 0.565 86 A N 0.452 123.298 122.820 0.044 0.000 1.873 86 A HA -0.249 4.053 4.320 -0.030 0.000 0.218 86 A C 2.246 179.824 177.584 -0.009 0.000 1.193 86 A CA 1.879 53.920 52.037 0.008 0.000 0.629 86 A CB -0.596 18.401 19.000 -0.004 0.000 0.826 86 A HN 0.419 nan 8.150 nan 0.000 0.447 87 Q N -0.467 119.321 119.800 -0.019 0.000 2.050 87 Q HA -0.093 4.229 4.340 -0.030 0.000 0.202 87 Q C 2.212 178.212 176.000 0.001 0.000 0.980 87 Q CA 1.331 57.122 55.803 -0.020 0.000 0.840 87 Q CB -0.443 28.277 28.738 -0.030 0.000 0.898 87 Q HN 0.660 nan 8.270 nan 0.000 0.424 88 L N 0.793 122.033 121.223 0.028 0.000 2.079 88 L HA -0.219 4.102 4.340 -0.030 0.000 0.210 88 L C 2.759 179.727 176.870 0.162 0.000 1.081 88 L CA 1.086 55.996 54.840 0.116 0.000 0.752 88 L CB -0.433 41.721 42.059 0.160 0.000 0.896 88 L HN 0.263 nan 8.230 nan 0.000 0.433 89 S N -0.153 115.579 115.700 0.054 0.000 2.348 89 S HA -0.230 4.222 4.470 -0.030 0.000 0.221 89 S C 1.766 176.334 174.600 -0.054 0.000 1.033 89 S CA 1.648 59.835 58.200 -0.023 0.000 1.010 89 S CB -0.133 63.022 63.200 -0.075 0.000 0.891 89 S HN 0.458 nan 8.310 nan 0.000 0.442 90 E N 0.366 120.528 120.200 -0.065 0.000 2.114 90 E HA -0.222 4.109 4.350 -0.030 0.000 0.199 90 E C 2.076 178.623 176.600 -0.088 0.000 1.008 90 E CA 1.555 57.902 56.400 -0.089 0.000 0.810 90 E CB -0.358 29.304 29.700 -0.064 0.000 0.739 90 E HN 0.446 nan 8.360 nan 0.000 0.456 91 L N 0.381 121.571 121.223 -0.055 0.000 2.005 91 L HA -0.145 4.177 4.340 -0.030 0.000 0.207 91 L C 2.005 178.792 176.870 -0.138 0.000 1.072 91 L CA 2.024 56.801 54.840 -0.106 0.000 0.744 91 L CB -0.469 41.518 42.059 -0.119 0.000 0.895 91 L HN 0.055 nan 8.230 nan 0.000 0.433 92 H N -1.578 117.478 119.070 -0.024 0.000 2.357 92 H HA -0.117 4.421 4.556 -0.029 0.000 0.301 92 H C 2.224 177.573 175.328 0.036 0.000 1.082 92 H CA 2.064 58.149 56.048 0.061 0.000 1.342 92 H CB -0.454 29.396 29.762 0.147 0.000 1.389 92 H HN 0.437 nan 8.280 nan 0.000 0.511 93 C N 0.143 119.443 119.300 0.000 0.000 2.675 93 C HA -0.064 4.378 4.460 -0.030 0.000 0.285 93 C C 2.384 177.209 174.990 -0.273 0.000 1.282 93 C CA 0.543 59.413 59.018 -0.247 0.000 1.708 93 C CB -0.382 26.897 27.740 -0.767 0.000 2.134 93 C HN 0.588 nan 8.230 nan 0.000 0.494 94 D N 0.622 120.865 120.400 -0.263 0.000 2.117 94 D HA -0.124 4.497 4.640 -0.030 0.000 0.197 94 D C 2.151 178.208 176.300 -0.406 0.000 0.987 94 D CA 1.263 55.114 54.000 -0.247 0.000 0.829 94 D CB -0.380 40.340 40.800 -0.134 0.000 0.961 94 D HN 0.513 nan 8.370 nan 0.000 0.460 95 K N -0.182 120.014 120.400 -0.340 0.000 2.121 95 K HA -0.016 4.285 4.320 -0.030 0.000 0.203 95 K C 1.888 178.310 176.600 -0.296 0.000 1.041 95 K CA 0.150 56.286 56.287 -0.251 0.000 0.969 95 K CB 0.186 32.606 32.500 -0.134 0.000 0.799 95 K HN -0.046 nan 8.250 nan 0.000 0.456 96 L N 0.415 121.501 121.223 -0.229 0.000 2.202 96 L HA 0.028 4.349 4.340 -0.030 0.000 0.205 96 L C -0.014 176.973 176.870 0.196 0.000 1.083 96 L CA 1.402 56.246 54.840 0.007 0.000 0.790 96 L CB -1.074 41.024 42.059 0.065 0.000 0.942 96 L HN 0.346 nan 8.230 nan 0.000 0.452 97 H N -2.684 116.519 119.070 0.223 0.000 2.889 97 H HA -0.089 4.447 4.556 -0.033 0.000 0.324 97 H C -0.253 175.303 175.328 0.380 0.000 1.274 97 H CA -0.055 56.155 56.048 0.270 0.000 1.176 97 H CB -2.162 27.708 29.762 0.181 0.000 1.479 97 H HN -0.018 nan 8.280 nan 0.000 0.438 98 V N 0.874 121.018 119.914 0.383 0.000 2.439 98 V HA 0.010 4.112 4.120 -0.030 0.000 0.271 98 V C 1.033 177.129 176.094 0.004 0.000 1.040 98 V CA -0.066 62.286 62.300 0.088 0.000 1.002 98 V CB 0.980 32.795 31.823 -0.014 0.000 1.000 98 V HN 0.461 nan 8.190 nan 0.000 0.477 99 D N 8.071 128.420 120.400 -0.085 0.000 2.450 99 D HA 0.098 4.720 4.640 -0.030 0.000 0.247 99 D C -0.998 174.977 176.300 -0.542 0.000 1.162 99 D CA -1.071 52.773 54.000 -0.260 0.000 0.879 99 D CB 1.308 42.009 40.800 -0.164 0.000 1.163 99 D HN 0.289 nan 8.370 nan 0.000 0.472 100 P HA -0.233 nan 4.420 nan 0.000 0.217 100 P C 1.027 178.013 177.300 -0.524 0.000 1.148 100 P CA 1.086 63.738 63.100 -0.746 0.000 0.834 100 P CB 0.207 31.720 31.700 -0.311 0.000 0.783 101 E N 1.043 121.051 120.200 -0.321 0.000 2.209 101 E HA -0.217 4.114 4.350 -0.030 0.000 0.196 101 E C 1.551 178.068 176.600 -0.138 0.000 0.993 101 E CA 1.746 58.047 56.400 -0.166 0.000 0.819 101 E CB -1.060 28.565 29.700 -0.124 0.000 0.745 101 E HN 0.325 nan 8.360 nan 0.000 0.477 102 N N -0.900 117.672 118.700 -0.213 0.000 2.309 102 N HA -0.077 4.645 4.740 -0.030 0.000 0.182 102 N C 0.962 176.461 175.510 -0.018 0.000 1.018 102 N CA 1.016 53.991 53.050 -0.126 0.000 0.876 102 N CB -0.148 38.255 38.487 -0.140 0.000 0.972 102 N HN 0.148 nan 8.380 nan 0.000 0.434 103 F N 1.201 121.141 119.950 -0.016 0.000 2.186 103 F HA 0.025 4.542 4.527 -0.016 0.000 0.299 103 F C 2.411 178.224 175.800 0.022 0.000 1.090 103 F CA 0.580 58.574 58.000 -0.011 0.000 1.307 103 F CB -0.728 38.243 39.000 -0.047 0.000 1.019 103 F HN 0.010 nan 8.300 nan 0.000 0.489 104 R N 0.986 121.584 120.500 0.163 0.000 2.070 104 R HA -0.144 4.178 4.340 -0.030 0.000 0.233 104 R C 2.249 178.600 176.300 0.085 0.000 1.137 104 R CA 1.393 57.561 56.100 0.113 0.000 0.945 104 R CB -0.645 29.694 30.300 0.064 0.000 0.845 104 R HN 0.286 nan 8.270 nan 0.000 0.430 105 L N 0.905 122.133 121.223 0.007 0.000 2.051 105 L HA -0.257 4.065 4.340 -0.030 0.000 0.214 105 L C 2.596 179.514 176.870 0.080 0.000 1.076 105 L CA 1.036 55.843 54.840 -0.055 0.000 0.758 105 L CB -0.559 41.290 42.059 -0.350 0.000 0.890 105 L HN 0.286 nan 8.230 nan 0.000 0.433 106 L N 0.156 121.457 121.223 0.130 0.000 2.141 106 L HA -0.051 4.271 4.340 -0.030 0.000 0.209 106 L C 2.309 179.288 176.870 0.182 0.000 1.094 106 L CA 1.895 56.843 54.840 0.180 0.000 0.763 106 L CB -0.914 41.286 42.059 0.236 0.000 0.908 106 L HN 0.125 nan 8.230 nan 0.000 0.437 107 G N -1.110 107.810 108.800 0.201 0.000 2.414 107 G HA2 -0.260 3.682 3.960 -0.030 0.000 0.215 107 G HA3 -0.260 3.682 3.960 -0.030 0.000 0.215 107 G C 1.245 176.231 174.900 0.142 0.000 1.188 107 G CA 0.792 46.009 45.100 0.194 0.000 0.783 107 G HN 0.377 nan 8.290 nan 0.000 0.537 108 D N 0.729 121.212 120.400 0.138 0.000 2.106 108 D HA -0.110 4.512 4.640 -0.030 0.000 0.191 108 D C 2.484 178.854 176.300 0.117 0.000 0.997 108 D CA 0.632 54.711 54.000 0.132 0.000 0.834 108 D CB -0.390 40.488 40.800 0.130 0.000 0.956 108 D HN 0.338 nan 8.370 nan 0.000 0.448 109 I N 0.375 121.019 120.570 0.123 0.000 2.248 109 I HA -0.263 3.889 4.170 -0.030 0.000 0.248 109 I C 2.274 178.409 176.117 0.031 0.000 1.107 109 I CA 0.439 61.794 61.300 0.093 0.000 1.373 109 I CB -0.085 37.986 38.000 0.118 0.000 1.055 109 I HN 0.032 nan 8.210 nan 0.000 0.418 110 L N 0.734 121.964 121.223 0.012 0.000 2.046 110 L HA -0.202 4.120 4.340 -0.030 0.000 0.208 110 L C 2.226 179.046 176.870 -0.083 0.000 1.077 110 L CA 1.931 56.724 54.840 -0.078 0.000 0.747 110 L CB -0.527 41.426 42.059 -0.178 0.000 0.896 110 L HN 0.076 nan 8.230 nan 0.000 0.432 111 I N -0.391 120.188 120.570 0.014 0.000 2.264 111 I HA -0.311 3.841 4.170 -0.030 0.000 0.248 111 I C 2.390 178.484 176.117 -0.038 0.000 1.111 111 I CA 1.427 62.758 61.300 0.051 0.000 1.382 111 I CB -0.408 37.730 38.000 0.231 0.000 1.060 111 I HN 0.233 nan 8.210 nan 0.000 0.418 112 I N -0.792 119.778 120.570 -0.000 0.000 2.179 112 I HA -0.280 3.872 4.170 -0.030 0.000 0.242 112 I C 2.487 178.564 176.117 -0.067 0.000 1.088 112 I CA 1.031 62.323 61.300 -0.013 0.000 1.357 112 I CB -0.572 37.439 38.000 0.017 0.000 1.051 112 I HN 0.030 nan 8.210 nan 0.000 0.409 113 V N 1.584 121.452 119.914 -0.076 0.000 2.220 113 V HA -0.327 3.775 4.120 -0.030 0.000 0.250 113 V C 2.485 178.485 176.094 -0.157 0.000 1.056 113 V CA 2.174 64.425 62.300 -0.082 0.000 1.016 113 V CB -0.729 31.001 31.823 -0.155 0.000 0.639 113 V HN 0.362 nan 8.190 nan 0.000 0.446 114 L N -0.027 120.997 121.223 -0.332 0.000 2.079 114 L HA -0.203 4.118 4.340 -0.030 0.000 0.210 114 L C 2.684 179.201 176.870 -0.589 0.000 1.081 114 L CA 1.552 56.111 54.840 -0.468 0.000 0.752 114 L CB -0.888 40.737 42.059 -0.724 0.000 0.896 114 L HN 0.391 nan 8.230 nan 0.000 0.433 115 A N 0.472 122.911 122.820 -0.635 0.000 1.865 115 A HA -0.154 4.147 4.320 -0.030 0.000 0.217 115 A C 2.455 179.967 177.584 -0.119 0.000 1.191 115 A CA 1.917 53.735 52.037 -0.365 0.000 0.623 115 A CB -1.419 17.533 19.000 -0.080 0.000 0.826 115 A HN 0.426 nan 8.150 nan 0.000 0.444 116 G N -1.766 106.979 108.800 -0.092 0.000 2.422 116 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.218 116 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.218 116 G C 1.517 176.314 174.900 -0.171 0.000 1.146 116 G CA 1.050 46.090 45.100 -0.100 0.000 0.769 116 G HN 0.726 nan 8.290 nan 0.000 0.547 117 H N -1.224 117.699 119.070 -0.245 0.000 2.428 117 H HA 0.066 4.604 4.556 -0.031 0.000 0.296 117 H C 1.596 176.662 175.328 -0.437 0.000 1.062 117 H CA 0.893 56.717 56.048 -0.374 0.000 1.350 117 H CB 0.145 29.595 29.762 -0.519 0.000 1.403 117 H HN 0.405 nan 8.280 nan 0.000 0.533 118 F N -0.235 119.665 119.950 -0.083 0.000 2.704 118 F HA 0.191 4.699 4.527 -0.032 0.000 0.304 118 F C 1.938 177.730 175.800 -0.013 0.000 1.094 118 F CA 0.514 58.478 58.000 -0.060 0.000 1.275 118 F CB 0.379 39.327 39.000 -0.087 0.000 1.073 118 F HN 0.208 nan 8.300 nan 0.000 0.586 119 G N 1.071 109.942 108.800 0.118 0.000 2.672 119 G HA2 -0.423 3.519 3.960 -0.030 0.000 0.332 119 G HA3 -0.423 3.519 3.960 -0.030 0.000 0.332 119 G C 1.508 176.490 174.900 0.137 0.000 1.213 119 G CA 0.810 45.965 45.100 0.091 0.000 0.980 119 G HN 0.281 nan 8.290 nan 0.000 0.548 120 K N 0.920 121.387 120.400 0.113 0.000 2.365 120 K HA 0.046 4.348 4.320 -0.030 0.000 0.197 120 K C 1.531 178.203 176.600 0.119 0.000 1.042 120 K CA 0.800 57.148 56.287 0.102 0.000 0.987 120 K CB 0.026 32.566 32.500 0.066 0.000 0.779 120 K HN 0.415 nan 8.250 nan 0.000 0.484 121 D N 0.082 120.573 120.400 0.151 0.000 2.363 121 D HA -0.071 4.551 4.640 -0.030 0.000 0.220 121 D C -0.043 176.352 176.300 0.157 0.000 0.994 121 D CA 0.438 54.513 54.000 0.125 0.000 0.890 121 D CB 0.049 40.918 40.800 0.116 0.000 0.906 121 D HN -0.002 nan 8.370 nan 0.000 0.530 122 F N 2.671 122.628 119.950 0.012 0.000 2.640 122 F HA 0.066 4.573 4.527 -0.034 0.000 0.354 122 F C 0.926 176.737 175.800 0.018 0.000 1.213 122 F CA -0.817 57.178 58.000 -0.008 0.000 1.314 122 F CB -0.782 38.230 39.000 0.019 0.000 1.679 122 F HN -0.272 nan 8.300 nan 0.000 0.622 123 T N 0.837 115.370 114.554 -0.035 0.000 2.791 123 T HA 0.073 4.405 4.350 -0.030 0.000 0.323 123 T C -1.524 173.086 174.700 -0.150 0.000 1.082 123 T CA -1.158 60.906 62.100 -0.059 0.000 1.084 123 T CB 0.898 69.743 68.868 -0.037 0.000 0.992 123 T HN 0.161 nan 8.240 nan 0.000 0.547 124 P HA -0.048 nan 4.420 nan 0.000 0.215 124 P C 1.188 178.431 177.300 -0.094 0.000 1.157 124 P CA 0.961 64.013 63.100 -0.081 0.000 0.868 124 P CB -0.057 31.625 31.700 -0.031 0.000 0.788 125 D N -1.267 119.091 120.400 -0.069 0.000 2.133 125 D HA -0.192 4.430 4.640 -0.030 0.000 0.192 125 D C 2.055 178.313 176.300 -0.071 0.000 1.001 125 D CA 0.997 54.965 54.000 -0.052 0.000 0.844 125 D CB -1.164 39.617 40.800 -0.033 0.000 0.944 125 D HN 0.117 nan 8.370 nan 0.000 0.447 126 C N 0.448 119.672 119.300 -0.127 0.000 2.446 126 C HA -0.053 4.389 4.460 -0.030 0.000 0.277 126 C C 2.501 177.336 174.990 -0.258 0.000 1.275 126 C CA 0.938 59.872 59.018 -0.141 0.000 1.727 126 C CB -1.037 26.572 27.740 -0.219 0.000 2.010 126 C HN 0.335 nan 8.230 nan 0.000 0.486 127 Q N 0.033 119.514 119.800 -0.533 0.000 2.224 127 Q HA -0.081 4.241 4.340 -0.030 0.000 0.203 127 Q C 2.194 178.151 176.000 -0.071 0.000 0.970 127 Q CA 1.512 57.012 55.803 -0.506 0.000 0.865 127 Q CB -0.155 28.326 28.738 -0.428 0.000 0.922 127 Q HN 0.773 nan 8.270 nan 0.000 0.445 128 A N 0.445 123.235 122.820 -0.051 0.000 1.929 128 A HA 0.031 4.333 4.320 -0.030 0.000 0.216 128 A C 2.210 179.825 177.584 0.051 0.000 1.176 128 A CA 1.256 53.300 52.037 0.011 0.000 0.628 128 A CB -0.594 18.402 19.000 -0.006 0.000 0.816 128 A HN 0.489 nan 8.150 nan 0.000 0.444 129 A N -1.232 121.619 122.820 0.051 0.000 1.873 129 A HA -0.113 4.189 4.320 -0.030 0.000 0.215 129 A C 1.943 179.539 177.584 0.021 0.000 1.186 129 A CA 1.301 53.374 52.037 0.059 0.000 0.616 129 A CB -0.916 18.078 19.000 -0.009 0.000 0.823 129 A HN 0.698 nan 8.150 nan 0.000 0.442 130 W N 0.035 121.366 121.300 0.053 0.000 2.342 130 W HA -0.163 4.476 4.660 -0.035 0.000 0.297 130 W C 2.679 179.286 176.519 0.146 0.000 1.213 130 W CA 1.533 58.950 57.345 0.121 0.000 1.251 130 W CB -0.131 29.461 29.460 0.220 0.000 1.136 130 W HN 0.326 nan 8.180 nan 0.000 0.526 131 Q N 0.490 120.459 119.800 0.281 0.000 2.050 131 Q HA -0.206 4.115 4.340 -0.030 0.000 0.202 131 Q C 2.132 178.219 176.000 0.145 0.000 0.980 131 Q CA 1.409 57.331 55.803 0.199 0.000 0.840 131 Q CB -0.648 28.174 28.738 0.141 0.000 0.898 131 Q HN 0.342 nan 8.270 nan 0.000 0.424 132 K N 0.325 120.794 120.400 0.116 0.000 2.113 132 K HA -0.192 4.110 4.320 -0.030 0.000 0.208 132 K C 2.166 178.890 176.600 0.207 0.000 1.047 132 K CA 1.037 57.361 56.287 0.062 0.000 0.928 132 K CB -0.123 32.364 32.500 -0.023 0.000 0.716 132 K HN 0.082 nan 8.250 nan 0.000 0.446 133 L N 0.312 121.727 121.223 0.321 0.000 2.044 133 L HA -0.097 4.224 4.340 -0.030 0.000 0.205 133 L C 2.038 179.021 176.870 0.188 0.000 1.075 133 L CA 1.174 56.165 54.840 0.251 0.000 0.747 133 L CB -0.394 41.555 42.059 -0.184 0.000 0.903 133 L HN -0.098 nan 8.230 nan 0.000 0.435 134 V N -0.039 120.010 119.914 0.225 0.000 2.490 134 V HA -0.279 3.822 4.120 -0.030 0.000 0.250 134 V C 2.841 179.054 176.094 0.198 0.000 1.061 134 V CA 2.054 64.527 62.300 0.288 0.000 1.064 134 V CB -0.520 31.479 31.823 0.293 0.000 0.670 134 V HN 0.486 nan 8.190 nan 0.000 0.461 135 R N -0.643 119.944 120.500 0.144 0.000 2.090 135 R HA -0.045 4.277 4.340 -0.030 0.000 0.228 135 R C 2.302 178.646 176.300 0.072 0.000 1.110 135 R CA 1.289 57.447 56.100 0.096 0.000 0.973 135 R CB -0.344 29.991 30.300 0.057 0.000 0.869 135 R HN 0.524 nan 8.270 nan 0.000 0.440 136 A N 0.069 122.927 122.820 0.063 0.000 1.902 136 A HA -0.100 4.202 4.320 -0.030 0.000 0.217 136 A C 2.151 179.742 177.584 0.012 0.000 1.181 136 A CA 1.461 53.525 52.037 0.045 0.000 0.623 136 A CB -0.388 18.689 19.000 0.129 0.000 0.818 136 A HN 0.184 nan 8.150 nan 0.000 0.443 137 V N -0.172 119.693 119.914 -0.082 0.000 2.323 137 V HA -0.183 3.918 4.120 -0.030 0.000 0.244 137 V C 3.049 178.903 176.094 -0.400 0.000 1.041 137 V CA 1.758 63.812 62.300 -0.410 0.000 1.025 137 V CB -1.430 30.095 31.823 -0.496 0.000 0.656 137 V HN 0.588 nan 8.190 nan 0.000 0.451 138 A N 0.089 122.817 122.820 -0.153 0.000 1.892 138 A HA -0.355 3.947 4.320 -0.030 0.000 0.218 138 A C 2.135 179.737 177.584 0.029 0.000 1.188 138 A CA 2.603 54.615 52.037 -0.042 0.000 0.631 138 A CB -1.027 18.046 19.000 0.121 0.000 0.822 138 A HN 0.802 nan 8.150 nan 0.000 0.447 139 H N -0.267 118.785 119.070 -0.030 0.000 2.387 139 H HA 0.019 4.554 4.556 -0.035 0.000 0.299 139 H C 1.901 177.205 175.328 -0.040 0.000 1.099 139 H CA 1.891 57.936 56.048 -0.005 0.000 1.315 139 H CB -0.154 29.603 29.762 -0.008 0.000 1.380 139 H HN 0.404 nan 8.280 nan 0.000 0.513 140 A N -0.147 122.614 122.820 -0.100 0.000 2.167 140 A HA 0.099 4.400 4.320 -0.030 0.000 0.214 140 A C 2.141 179.586 177.584 -0.231 0.000 1.151 140 A CA 0.564 52.507 52.037 -0.156 0.000 0.735 140 A CB -0.274 18.649 19.000 -0.130 0.000 0.802 140 A HN 0.500 nan 8.150 nan 0.000 0.467 141 L N -1.595 119.429 121.223 -0.330 0.000 2.354 141 L HA 0.061 4.383 4.340 -0.030 0.000 0.212 141 L C 2.904 179.735 176.870 -0.065 0.000 1.091 141 L CA 0.632 55.270 54.840 -0.336 0.000 0.828 141 L CB -0.333 41.217 42.059 -0.848 0.000 0.973 141 L HN 0.389 nan 8.230 nan 0.000 0.461 142 A N 0.485 123.338 122.820 0.056 0.000 1.859 142 A HA -0.281 4.021 4.320 -0.030 0.000 0.217 142 A C 2.027 179.621 177.584 0.016 0.000 1.198 142 A CA 1.869 54.031 52.037 0.209 0.000 0.629 142 A CB -0.508 18.540 19.000 0.079 0.000 0.830 142 A HN 0.351 nan 8.150 nan 0.000 0.446 143 R N -1.208 119.189 120.500 -0.172 0.000 2.373 143 R HA -0.323 3.999 4.340 -0.030 0.000 0.175 143 R C 1.594 177.601 176.300 -0.489 0.000 0.903 143 R CA 2.476 58.418 56.100 -0.263 0.000 0.256 143 R CB -0.952 29.245 30.300 -0.171 0.000 0.628 143 R HN 0.442 nan 8.270 nan 0.000 0.234 144 K N 0.543 120.712 120.400 -0.385 0.000 2.743 144 K HA -0.026 4.276 4.320 -0.030 0.000 0.219 144 K C -0.681 175.599 176.600 -0.533 0.000 1.003 144 K CA 0.489 56.516 56.287 -0.433 0.000 1.156 144 K CB -0.102 32.194 32.500 -0.341 0.000 0.932 144 K HN 0.211 nan 8.250 nan 0.000 0.490 145 Y N 0.166 120.281 120.300 -0.308 0.000 2.836 145 Y HA 0.295 4.838 4.550 -0.012 0.000 0.359 145 Y C -0.373 175.508 175.900 -0.032 0.000 1.060 145 Y CA -0.779 57.250 58.100 -0.119 0.000 1.161 145 Y CB 0.203 38.642 38.460 -0.034 0.000 1.225 145 Y HN 0.153 nan 8.280 nan 0.000 0.621 146 H N 0.000 119.145 119.070 0.125 0.000 2.539 146 H HA 0.000 4.536 4.556 -0.033 0.000 0.296 146 H CA 0.000 56.097 56.048 0.082 0.000 1.023 146 H CB 0.000 29.789 29.762 0.045 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496