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 1aj9_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 0.000 176.138 176.094 0.073 0.000 1.182 1 V CA 0.000 62.323 62.300 0.039 0.000 1.235 1 V CB 0.000 31.832 31.823 0.015 0.000 1.184 2 H N 4.159 123.213 119.070 -0.028 0.000 2.368 2 H HA 0.305 4.862 4.556 0.001 0.000 0.303 2 H C 0.712 176.015 175.328 -0.041 0.000 1.043 2 H CA 2.356 58.386 56.048 -0.030 0.000 1.238 2 H CB 0.128 29.875 29.762 -0.024 0.000 1.417 2 H HN 1.046 nan 8.280 nan 0.000 0.548 3 L N 1.477 122.574 121.223 -0.209 0.000 2.456 3 L HA -0.136 4.203 4.340 -0.002 0.000 0.574 3 L C -0.167 176.436 176.870 -0.444 0.000 1.000 3 L CA 1.040 55.719 54.840 -0.268 0.000 1.269 3 L CB -1.894 40.081 42.059 -0.138 0.000 1.865 3 L HN 0.957 nan 8.230 nan 0.000 0.941 4 T N 3.764 118.050 114.554 -0.447 0.000 2.898 4 T HA 0.543 4.892 4.350 -0.002 0.000 0.301 4 T C -1.475 173.128 174.700 -0.162 0.000 1.049 4 T CA -0.659 61.241 62.100 -0.334 0.000 1.095 4 T CB 0.951 69.681 68.868 -0.231 0.000 0.976 4 T HN 0.563 nan 8.240 nan 0.000 0.539 5 P HA -0.180 nan 4.420 nan 0.000 0.216 5 P C 1.505 178.767 177.300 -0.065 0.000 1.154 5 P CA 1.356 64.423 63.100 -0.055 0.000 0.865 5 P CB 0.018 31.702 31.700 -0.026 0.000 0.789 6 E N -0.222 119.937 120.200 -0.070 0.000 2.150 6 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 6 E C 1.831 178.384 176.600 -0.078 0.000 0.985 6 E CA 1.021 57.383 56.400 -0.063 0.000 0.814 6 E CB -0.439 29.227 29.700 -0.056 0.000 0.752 6 E HN 0.509 nan 8.360 nan 0.000 0.466 7 E N 0.489 120.626 120.200 -0.106 0.000 2.250 7 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 7 E C 2.005 178.521 176.600 -0.140 0.000 0.986 7 E CA 0.098 56.422 56.400 -0.126 0.000 0.849 7 E CB 0.216 29.826 29.700 -0.150 0.000 0.797 7 E HN -0.052 nan 8.360 nan 0.000 0.482 8 K N 0.625 120.951 120.400 -0.123 0.000 2.211 8 K HA -0.031 4.288 4.320 -0.002 0.000 0.203 8 K C 1.945 178.489 176.600 -0.093 0.000 1.050 8 K CA 0.852 57.069 56.287 -0.116 0.000 0.945 8 K CB 0.132 32.581 32.500 -0.085 0.000 0.732 8 K HN -0.002 nan 8.250 nan 0.000 0.451 9 S N 0.541 116.199 115.700 -0.070 0.000 2.371 9 S HA -0.015 4.454 4.470 -0.002 0.000 0.221 9 S C 2.125 176.705 174.600 -0.033 0.000 1.036 9 S CA 0.811 58.986 58.200 -0.041 0.000 0.965 9 S CB -0.237 62.944 63.200 -0.031 0.000 0.845 9 S HN 0.389 nan 8.310 nan 0.000 0.475 10 A N 1.978 124.770 122.820 -0.046 0.000 1.896 10 A HA -0.165 4.154 4.320 -0.002 0.000 0.220 10 A C 2.340 179.940 177.584 0.028 0.000 1.206 10 A CA 2.186 54.211 52.037 -0.020 0.000 0.647 10 A CB -1.347 17.628 19.000 -0.043 0.000 0.828 10 A HN 0.324 nan 8.150 nan 0.000 0.455 11 V N 0.210 120.078 119.914 -0.077 0.000 2.214 11 V HA -0.280 3.839 4.120 -0.002 0.000 0.245 11 V C 3.026 179.121 176.094 0.002 0.000 1.047 11 V CA 2.771 64.954 62.300 -0.195 0.000 0.998 11 V CB -1.636 29.888 31.823 -0.499 0.000 0.633 11 V HN 0.844 nan 8.190 nan 0.000 0.446 12 T N -0.866 113.676 114.554 -0.020 0.000 2.788 12 T HA -0.125 4.224 4.350 -0.002 0.000 0.268 12 T C 1.924 176.705 174.700 0.136 0.000 1.044 12 T CA 1.472 63.617 62.100 0.074 0.000 1.139 12 T CB -0.593 68.286 68.868 0.019 0.000 0.867 12 T HN 0.493 nan 8.240 nan 0.000 0.454 13 A N 1.654 124.522 122.820 0.079 0.000 1.873 13 A HA 0.016 4.335 4.320 -0.002 0.000 0.218 13 A C 2.337 179.960 177.584 0.065 0.000 1.193 13 A CA 1.768 53.843 52.037 0.063 0.000 0.629 13 A CB -1.051 17.968 19.000 0.032 0.000 0.826 13 A HN 0.444 nan 8.150 nan 0.000 0.447 14 L N -1.740 119.519 121.223 0.060 0.000 2.109 14 L HA -0.041 4.298 4.340 -0.002 0.000 0.207 14 L C 2.242 179.092 176.870 -0.033 0.000 1.086 14 L CA 1.251 56.008 54.840 -0.139 0.000 0.760 14 L CB -0.534 41.376 42.059 -0.248 0.000 0.910 14 L HN 0.683 nan 8.230 nan 0.000 0.437 15 W N 0.122 121.424 121.300 0.003 0.000 2.364 15 W HA -0.163 4.497 4.660 -0.000 0.000 0.281 15 W C 1.930 178.488 176.519 0.065 0.000 1.219 15 W CA 1.146 58.538 57.345 0.079 0.000 1.220 15 W CB -0.227 29.315 29.460 0.137 0.000 1.127 15 W HN 0.360 nan 8.180 nan 0.000 0.556 16 G N 0.814 109.727 108.800 0.189 0.000 2.440 16 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.218 16 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.218 16 G C 1.399 176.341 174.900 0.070 0.000 1.154 16 G CA 0.884 46.050 45.100 0.111 0.000 0.767 16 G HN 0.272 nan 8.290 nan 0.000 0.552 17 K N -0.070 120.384 120.400 0.090 0.000 2.444 17 K HA 0.259 4.578 4.320 -0.002 0.000 0.193 17 K C 0.092 176.834 176.600 0.237 0.000 1.024 17 K CA -0.367 56.028 56.287 0.180 0.000 1.077 17 K CB 0.823 33.513 32.500 0.316 0.000 0.833 17 K HN 0.130 nan 8.250 nan 0.000 0.517 18 V N 2.892 122.849 119.914 0.073 0.000 2.614 18 V HA -0.026 4.093 4.120 -0.002 0.000 0.291 18 V C 0.392 176.410 176.094 -0.126 0.000 1.049 18 V CA -0.748 61.519 62.300 -0.056 0.000 1.038 18 V CB 0.838 32.358 31.823 -0.505 0.000 0.980 18 V HN 0.287 nan 8.190 nan 0.000 0.481 19 N N 4.486 123.125 118.700 -0.102 0.000 2.466 19 N HA 0.007 4.746 4.740 -0.002 0.000 0.263 19 N C 1.050 176.483 175.510 -0.128 0.000 1.178 19 N CA 0.190 53.184 53.050 -0.093 0.000 0.983 19 N CB 1.076 39.529 38.487 -0.058 0.000 1.331 19 N HN 0.569 nan 8.380 nan 0.000 0.500 20 V N 0.780 120.618 119.914 -0.127 0.000 2.380 20 V HA -0.199 3.920 4.120 -0.002 0.000 0.251 20 V C 1.348 177.409 176.094 -0.055 0.000 1.063 20 V CA 1.743 63.981 62.300 -0.104 0.000 1.055 20 V CB -0.396 31.385 31.823 -0.069 0.000 0.657 20 V HN 0.326 nan 8.190 nan 0.000 0.455 21 D N -0.466 119.910 120.400 -0.040 0.000 2.183 21 D HA -0.040 4.599 4.640 -0.002 0.000 0.203 21 D C 2.279 178.567 176.300 -0.021 0.000 0.969 21 D CA 1.137 55.124 54.000 -0.021 0.000 0.842 21 D CB 0.018 40.808 40.800 -0.017 0.000 0.957 21 D HN 0.534 nan 8.370 nan 0.000 0.484 22 E N -0.202 119.978 120.200 -0.033 0.000 2.075 22 E HA 0.040 4.389 4.350 -0.002 0.000 0.193 22 E C 2.414 178.990 176.600 -0.040 0.000 0.950 22 E CA 0.141 56.529 56.400 -0.021 0.000 0.859 22 E CB -0.559 29.143 29.700 0.004 0.000 0.846 22 E HN -0.013 nan 8.360 nan 0.000 0.467 23 V N 1.667 121.520 119.914 -0.102 0.000 2.439 23 V HA -0.265 3.854 4.120 -0.002 0.000 0.253 23 V C 2.299 178.321 176.094 -0.119 0.000 1.074 23 V CA 2.097 64.278 62.300 -0.199 0.000 1.076 23 V CB -1.163 30.473 31.823 -0.311 0.000 0.664 23 V HN 0.359 nan 8.190 nan 0.000 0.461 24 G N -0.256 108.510 108.800 -0.057 0.000 2.422 24 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.218 24 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.218 24 G C 1.500 176.418 174.900 0.031 0.000 1.146 24 G CA 0.889 45.998 45.100 0.015 0.000 0.769 24 G HN 0.615 nan 8.290 nan 0.000 0.547 25 G N -0.399 108.410 108.800 0.016 0.000 2.662 25 G HA2 0.066 4.026 3.960 -0.002 0.000 0.212 25 G HA3 0.066 4.026 3.960 -0.002 0.000 0.212 25 G C 1.530 176.431 174.900 0.002 0.000 1.141 25 G CA 0.599 45.714 45.100 0.026 0.000 0.797 25 G HN 0.261 nan 8.290 nan 0.000 0.531 26 E N 1.304 121.492 120.200 -0.019 0.000 2.077 26 E HA -0.051 4.298 4.350 -0.002 0.000 0.193 26 E C 2.754 179.333 176.600 -0.034 0.000 0.989 26 E CA 1.154 57.536 56.400 -0.029 0.000 0.800 26 E CB -0.268 29.378 29.700 -0.090 0.000 0.746 26 E HN 0.309 nan 8.360 nan 0.000 0.452 27 A N 1.044 123.844 122.820 -0.033 0.000 1.855 27 A HA -0.079 4.240 4.320 -0.002 0.000 0.213 27 A C 2.192 179.788 177.584 0.021 0.000 1.195 27 A CA 0.942 52.975 52.037 -0.007 0.000 0.610 27 A CB -0.622 18.381 19.000 0.005 0.000 0.837 27 A HN 0.308 nan 8.150 nan 0.000 0.444 28 L N 0.140 121.379 121.223 0.026 0.000 2.056 28 L HA -0.067 4.272 4.340 -0.002 0.000 0.207 28 L C 2.367 179.194 176.870 -0.072 0.000 1.078 28 L CA 2.415 57.251 54.840 -0.007 0.000 0.749 28 L CB -1.731 40.346 42.059 0.030 0.000 0.901 28 L HN 0.392 nan 8.230 nan 0.000 0.433 29 G N -0.385 108.384 108.800 -0.052 0.000 2.421 29 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.216 29 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.216 29 G C 1.751 176.610 174.900 -0.068 0.000 1.171 29 G CA 0.589 45.650 45.100 -0.065 0.000 0.775 29 G HN 0.337 nan 8.290 nan 0.000 0.543 30 R N -0.641 119.828 120.500 -0.053 0.000 2.091 30 R HA -0.035 4.304 4.340 -0.002 0.000 0.238 30 R C 2.490 178.752 176.300 -0.064 0.000 1.136 30 R CA 1.120 57.181 56.100 -0.065 0.000 0.959 30 R CB -0.527 29.742 30.300 -0.051 0.000 0.856 30 R HN 0.361 nan 8.270 nan 0.000 0.437 31 L N 1.133 122.353 121.223 -0.004 0.000 1.990 31 L HA -0.218 4.121 4.340 -0.002 0.000 0.213 31 L C 1.927 178.779 176.870 -0.029 0.000 1.072 31 L CA 1.824 56.702 54.840 0.062 0.000 0.755 31 L CB -0.368 41.738 42.059 0.079 0.000 0.889 31 L HN 0.155 nan 8.230 nan 0.000 0.432 32 L N -2.181 118.991 121.223 -0.085 0.000 2.156 32 L HA -0.142 4.198 4.340 -0.002 0.000 0.208 32 L C 2.315 179.112 176.870 -0.121 0.000 1.095 32 L CA 0.626 55.405 54.840 -0.101 0.000 0.770 32 L CB -0.665 41.315 42.059 -0.132 0.000 0.914 32 L HN 0.124 nan 8.230 nan 0.000 0.439 33 V N -0.669 119.165 119.914 -0.132 0.000 2.302 33 V HA -0.164 3.956 4.120 -0.002 0.000 0.243 33 V C 2.366 178.327 176.094 -0.221 0.000 1.036 33 V CA 1.345 63.561 62.300 -0.140 0.000 1.020 33 V CB 0.032 31.786 31.823 -0.115 0.000 0.657 33 V HN 0.181 nan 8.190 nan 0.000 0.453 34 V N -1.426 118.281 119.914 -0.344 0.000 2.379 34 V HA -0.118 4.001 4.120 -0.002 0.000 0.245 34 V C 0.722 176.303 176.094 -0.855 0.000 1.044 34 V CA 1.334 63.256 62.300 -0.631 0.000 1.036 34 V CB -0.700 30.657 31.823 -0.775 0.000 0.664 34 V HN 0.632 nan 8.190 nan 0.000 0.453 35 Y N -0.425 119.628 120.300 -0.411 0.000 2.705 35 Y HA 0.434 4.983 4.550 -0.001 0.000 0.355 35 Y C -2.161 173.171 175.900 -0.946 0.000 1.039 35 Y CA -2.516 54.969 58.100 -1.026 0.000 1.233 35 Y CB 0.667 38.272 38.460 -1.426 0.000 1.103 35 Y HN 0.120 nan 8.280 nan 0.000 0.624 36 P HA -0.121 nan 4.420 nan 0.000 0.230 36 P C 1.240 178.569 177.300 0.048 0.000 1.158 36 P CA 1.005 64.048 63.100 -0.095 0.000 0.769 36 P CB -0.073 31.626 31.700 -0.002 0.000 0.807 37 W N 0.901 122.292 121.300 0.152 0.000 2.331 37 W HA -0.197 4.462 4.660 -0.002 0.000 0.291 37 W C 1.641 178.291 176.519 0.219 0.000 1.214 37 W CA 1.800 59.232 57.345 0.144 0.000 1.228 37 W CB -2.625 26.919 29.460 0.140 0.000 1.135 37 W HN -0.024 nan 8.180 nan 0.000 0.537 38 T N -1.314 113.214 114.554 -0.042 0.000 2.962 38 T HA -0.193 4.156 4.350 -0.002 0.000 0.270 38 T C 1.538 176.474 174.700 0.393 0.000 1.088 38 T CA 1.589 63.829 62.100 0.232 0.000 1.127 38 T CB -0.625 68.270 68.868 0.044 0.000 0.883 38 T HN 0.501 nan 8.240 nan 0.000 0.493 39 Q N 0.190 120.110 119.800 0.201 0.000 2.437 39 Q HA 0.103 4.442 4.340 -0.002 0.000 0.210 39 Q C 2.373 178.452 176.000 0.132 0.000 0.972 39 Q CA 0.466 56.384 55.803 0.191 0.000 0.903 39 Q CB -0.187 28.605 28.738 0.090 0.000 0.967 39 Q HN 0.492 nan 8.270 nan 0.000 0.486 40 R N -0.134 120.384 120.500 0.029 0.000 2.280 40 R HA -0.060 4.279 4.340 -0.002 0.000 0.207 40 R C 0.685 176.664 176.300 -0.535 0.000 1.043 40 R CA 0.666 56.625 56.100 -0.235 0.000 1.006 40 R CB 0.171 30.274 30.300 -0.327 0.000 0.885 40 R HN 0.235 nan 8.270 nan 0.000 0.467 41 F N -1.160 118.720 119.950 -0.117 0.000 2.754 41 F HA 0.128 4.655 4.527 -0.001 0.000 0.297 41 F C 0.180 175.435 175.800 -0.908 0.000 1.122 41 F CA 0.381 58.047 58.000 -0.556 0.000 1.400 41 F CB 0.510 39.064 39.000 -0.744 0.000 1.117 41 F HN -0.106 nan 8.300 nan 0.000 0.587 42 F N -0.777 119.080 119.950 -0.155 0.000 2.556 42 F HA 0.264 4.790 4.527 -0.002 0.000 0.384 42 F C 0.994 176.725 175.800 -0.116 0.000 1.493 42 F CA -0.828 56.943 58.000 -0.383 0.000 1.119 42 F CB -0.458 38.075 39.000 -0.779 0.000 1.280 42 F HN -0.096 nan 8.300 nan 0.000 0.525 43 E N -0.050 120.196 120.200 0.078 0.000 2.274 43 E HA -0.125 4.224 4.350 -0.002 0.000 0.194 43 E C 2.103 178.789 176.600 0.143 0.000 0.996 43 E CA 1.256 57.710 56.400 0.089 0.000 0.840 43 E CB 0.100 29.814 29.700 0.024 0.000 0.772 43 E HN 0.436 nan 8.360 nan 0.000 0.491 44 S N 0.208 116.029 115.700 0.201 0.000 2.489 44 S HA -0.049 4.420 4.470 -0.002 0.000 0.228 44 S C 1.496 176.311 174.600 0.357 0.000 0.995 44 S CA 0.143 58.491 58.200 0.245 0.000 0.934 44 S CB -0.242 63.112 63.200 0.257 0.000 0.771 44 S HN 0.078 nan 8.310 nan 0.000 0.522 45 F N 2.642 122.646 119.950 0.090 0.000 2.661 45 F HA 0.373 4.899 4.527 -0.002 0.000 0.298 45 F C 1.965 177.794 175.800 0.049 0.000 1.137 45 F CA -0.051 57.996 58.000 0.078 0.000 1.454 45 F CB -0.546 38.513 39.000 0.098 0.000 1.103 45 F HN 0.546 nan 8.300 nan 0.000 0.577 46 G N -0.264 108.655 108.800 0.199 0.000 2.516 46 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.220 46 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.220 46 G C -0.931 174.026 174.900 0.096 0.000 1.165 46 G CA -0.378 44.788 45.100 0.111 0.000 1.013 46 G HN 0.126 nan 8.290 nan 0.000 0.590 47 D N 1.156 121.597 120.400 0.069 0.000 2.371 47 D HA 0.515 5.154 4.640 -0.002 0.000 0.256 47 D C 1.139 177.471 176.300 0.053 0.000 1.193 47 D CA 0.201 54.232 54.000 0.051 0.000 0.881 47 D CB 0.399 41.220 40.800 0.034 0.000 1.143 47 D HN 0.482 nan 8.370 nan 0.000 0.473 48 L N 2.551 123.801 121.223 0.045 0.000 3.410 48 L HA 0.061 4.400 4.340 -0.002 0.000 0.309 48 L C 1.963 178.845 176.870 0.020 0.000 1.254 48 L CA -0.173 54.687 54.840 0.033 0.000 1.048 48 L CB 0.232 42.315 42.059 0.042 0.000 1.442 48 L HN 0.291 nan 8.230 nan 0.000 0.615 49 S N -0.455 115.257 115.700 0.020 0.000 2.392 49 S HA -0.136 4.333 4.470 -0.002 0.000 0.232 49 S C 1.095 175.699 174.600 0.006 0.000 1.041 49 S CA 1.704 59.913 58.200 0.014 0.000 1.026 49 S CB -0.779 62.429 63.200 0.014 0.000 0.845 49 S HN 0.600 nan 8.310 nan 0.000 0.465 50 T N -3.268 111.287 114.554 0.002 0.000 2.778 50 T HA 0.551 4.900 4.350 -0.002 0.000 0.293 50 T C -2.886 171.806 174.700 -0.013 0.000 1.144 50 T CA -1.761 60.335 62.100 -0.007 0.000 1.010 50 T CB 1.411 70.276 68.868 -0.004 0.000 1.325 50 T HN -0.184 nan 8.240 nan 0.000 0.515 51 P HA 0.050 nan 4.420 nan 0.000 0.217 51 P C 0.506 177.795 177.300 -0.019 0.000 1.150 51 P CA 1.048 64.132 63.100 -0.027 0.000 0.832 51 P CB -0.094 31.585 31.700 -0.035 0.000 0.787 52 D N -0.249 120.144 120.400 -0.013 0.000 2.084 52 D HA -0.117 4.522 4.640 -0.002 0.000 0.196 52 D C 2.151 178.449 176.300 -0.003 0.000 0.985 52 D CA 1.536 55.531 54.000 -0.008 0.000 0.826 52 D CB -0.820 39.976 40.800 -0.007 0.000 0.978 52 D HN -0.005 nan 8.370 nan 0.000 0.456 53 A N 0.468 123.288 122.820 -0.000 0.000 1.908 53 A HA -0.174 4.145 4.320 -0.002 0.000 0.218 53 A C 2.384 179.974 177.584 0.010 0.000 1.181 53 A CA 1.248 53.289 52.037 0.007 0.000 0.627 53 A CB -0.955 18.051 19.000 0.010 0.000 0.818 53 A HN 0.140 nan 8.150 nan 0.000 0.445 54 V N 0.083 119.999 119.914 0.002 0.000 2.237 54 V HA -0.299 3.820 4.120 -0.002 0.000 0.245 54 V C 2.675 178.769 176.094 -0.000 0.000 1.046 54 V CA 2.155 64.454 62.300 -0.002 0.000 1.007 54 V CB -0.624 31.186 31.823 -0.021 0.000 0.638 54 V HN 0.537 nan 8.190 nan 0.000 0.445 55 M N 0.263 119.859 119.600 -0.006 0.000 2.279 55 M HA -0.043 4.436 4.480 -0.002 0.000 0.264 55 M C 2.093 178.396 176.300 0.005 0.000 1.062 55 M CA 1.848 57.146 55.300 -0.003 0.000 1.099 55 M CB -1.596 30.999 32.600 -0.007 0.000 1.394 55 M HN 0.460 nan 8.290 nan 0.000 0.426 56 G N -0.234 108.570 108.800 0.006 0.000 2.744 56 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.211 56 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.211 56 G C 0.739 175.646 174.900 0.013 0.000 1.146 56 G CA -0.285 44.819 45.100 0.007 0.000 0.787 56 G HN 0.402 nan 8.290 nan 0.000 0.534 57 N N 1.747 120.459 118.700 0.021 0.000 2.332 57 N HA 0.004 4.743 4.740 -0.002 0.000 0.274 57 N C -1.349 174.179 175.510 0.029 0.000 1.351 57 N CA -0.841 52.229 53.050 0.032 0.000 0.875 57 N CB 1.666 40.189 38.487 0.060 0.000 1.140 57 N HN 0.039 nan 8.380 nan 0.000 0.489 58 P HA -0.077 nan 4.420 nan 0.000 0.226 58 P C 0.899 178.184 177.300 -0.025 0.000 1.153 58 P CA 0.901 63.998 63.100 -0.005 0.000 0.777 58 P CB 0.451 32.140 31.700 -0.020 0.000 0.794 59 K N -0.325 120.039 120.400 -0.060 0.000 2.167 59 K HA 0.018 4.337 4.320 -0.002 0.000 0.203 59 K C 1.970 178.593 176.600 0.039 0.000 1.052 59 K CA 0.759 56.904 56.287 -0.237 0.000 0.956 59 K CB -0.609 31.569 32.500 -0.537 0.000 0.735 59 K HN 0.068 nan 8.250 nan 0.000 0.451 60 V N 1.772 121.801 119.914 0.191 0.000 2.307 60 V HA -0.222 3.897 4.120 -0.002 0.000 0.245 60 V C 2.244 178.434 176.094 0.160 0.000 1.045 60 V CA 1.614 64.050 62.300 0.228 0.000 1.024 60 V CB -0.393 31.495 31.823 0.109 0.000 0.651 60 V HN 0.276 nan 8.190 nan 0.000 0.449 61 K N 0.250 120.704 120.400 0.091 0.000 2.032 61 K HA -0.192 4.127 4.320 -0.002 0.000 0.209 61 K C 2.324 178.970 176.600 0.077 0.000 1.048 61 K CA 1.644 57.969 56.287 0.063 0.000 0.927 61 K CB -0.443 32.076 32.500 0.032 0.000 0.712 61 K HN 0.486 nan 8.250 nan 0.000 0.441 62 A N 0.719 123.588 122.820 0.082 0.000 1.841 62 A HA -0.223 4.096 4.320 -0.002 0.000 0.214 62 A C 1.947 179.617 177.584 0.143 0.000 1.195 62 A CA 1.829 53.915 52.037 0.082 0.000 0.611 62 A CB -0.906 18.117 19.000 0.038 0.000 0.835 62 A HN 0.365 nan 8.150 nan 0.000 0.443 63 H N -0.344 118.821 119.070 0.158 0.000 2.387 63 H HA -0.055 4.500 4.556 -0.001 0.000 0.299 63 H C 2.162 177.606 175.328 0.194 0.000 1.099 63 H CA 1.732 57.933 56.048 0.255 0.000 1.315 63 H CB -0.472 29.597 29.762 0.512 0.000 1.380 63 H HN 0.401 nan 8.280 nan 0.000 0.513 64 G N 0.188 109.104 108.800 0.193 0.000 2.442 64 G HA2 -0.349 3.611 3.960 -0.002 0.000 0.219 64 G HA3 -0.349 3.611 3.960 -0.002 0.000 0.219 64 G C 1.684 176.630 174.900 0.077 0.000 1.141 64 G CA 0.941 46.111 45.100 0.117 0.000 0.763 64 G HN 0.443 nan 8.290 nan 0.000 0.554 65 K N 0.625 121.059 120.400 0.058 0.000 2.103 65 K HA -0.025 4.294 4.320 -0.002 0.000 0.204 65 K C 2.453 179.085 176.600 0.052 0.000 1.052 65 K CA 1.086 57.403 56.287 0.049 0.000 0.945 65 K CB -0.121 32.402 32.500 0.037 0.000 0.722 65 K HN 0.252 nan 8.250 nan 0.000 0.443 66 K N 0.298 120.704 120.400 0.011 0.000 2.057 66 K HA -0.085 4.234 4.320 -0.002 0.000 0.206 66 K C 2.001 178.617 176.600 0.027 0.000 1.050 66 K CA 1.454 57.738 56.287 -0.006 0.000 0.935 66 K CB -0.112 32.345 32.500 -0.072 0.000 0.715 66 K HN -0.012 nan 8.250 nan 0.000 0.439 67 V N 2.252 122.176 119.914 0.018 0.000 2.343 67 V HA -0.227 3.892 4.120 -0.002 0.000 0.247 67 V C 2.260 178.536 176.094 0.304 0.000 1.051 67 V CA 1.343 63.717 62.300 0.124 0.000 1.036 67 V CB -0.552 31.376 31.823 0.175 0.000 0.654 67 V HN 0.328 nan 8.190 nan 0.000 0.451 68 L N 1.139 122.541 121.223 0.299 0.000 2.109 68 L HA -0.014 4.325 4.340 -0.002 0.000 0.207 68 L C 2.473 179.582 176.870 0.398 0.000 1.086 68 L CA 2.236 57.323 54.840 0.412 0.000 0.760 68 L CB -1.579 40.615 42.059 0.224 0.000 0.910 68 L HN 0.418 nan 8.230 nan 0.000 0.437 69 G N -0.441 108.503 108.800 0.239 0.000 2.469 69 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.219 69 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.219 69 G C 1.660 176.685 174.900 0.209 0.000 1.150 69 G CA 0.967 46.185 45.100 0.197 0.000 0.763 69 G HN 0.552 nan 8.290 nan 0.000 0.561 70 A N -0.127 122.809 122.820 0.194 0.000 1.972 70 A HA 0.187 4.506 4.320 -0.002 0.000 0.219 70 A C 2.134 179.872 177.584 0.256 0.000 1.169 70 A CA 1.206 53.337 52.037 0.156 0.000 0.635 70 A CB -0.401 18.667 19.000 0.112 0.000 0.810 70 A HN 0.310 nan 8.150 nan 0.000 0.446 71 F N -0.099 120.006 119.950 0.260 0.000 2.149 71 F HA -0.057 4.469 4.527 -0.001 0.000 0.294 71 F C 2.850 178.736 175.800 0.144 0.000 1.095 71 F CA 1.502 59.636 58.000 0.223 0.000 1.276 71 F CB -0.591 38.539 39.000 0.217 0.000 1.023 71 F HN 0.118 nan 8.300 nan 0.000 0.480 72 S N -0.061 115.917 115.700 0.464 0.000 2.368 72 S HA -0.335 4.134 4.470 -0.002 0.000 0.226 72 S C 1.769 176.472 174.600 0.172 0.000 1.044 72 S CA 2.044 60.455 58.200 0.352 0.000 1.062 72 S CB -0.715 62.743 63.200 0.430 0.000 0.931 72 S HN 0.581 nan 8.310 nan 0.000 0.440 73 D N 0.183 120.674 120.400 0.151 0.000 2.263 73 D HA -0.038 4.601 4.640 -0.002 0.000 0.208 73 D C 1.782 178.113 176.300 0.052 0.000 0.971 73 D CA 1.351 55.393 54.000 0.071 0.000 0.867 73 D CB -0.479 40.329 40.800 0.014 0.000 0.929 73 D HN 0.372 nan 8.370 nan 0.000 0.492 74 G N 0.152 109.010 108.800 0.096 0.000 2.408 74 G HA2 -0.143 3.817 3.960 -0.002 0.000 0.213 74 G HA3 -0.143 3.817 3.960 -0.002 0.000 0.213 74 G C 1.362 176.332 174.900 0.116 0.000 1.177 74 G CA 0.321 45.543 45.100 0.204 0.000 0.802 74 G HN 0.312 nan 8.290 nan 0.000 0.533 75 L N 1.259 122.505 121.223 0.037 0.000 2.450 75 L HA 0.107 4.446 4.340 -0.002 0.000 0.225 75 L C 2.285 179.092 176.870 -0.105 0.000 1.145 75 L CA 1.381 56.156 54.840 -0.110 0.000 0.801 75 L CB -0.097 41.786 42.059 -0.294 0.000 0.924 75 L HN 0.241 nan 8.230 nan 0.000 0.447 76 A N -3.263 119.501 122.820 -0.093 0.000 2.564 76 A HA 0.260 4.579 4.320 -0.002 0.000 0.279 76 A C 0.603 177.899 177.584 -0.480 0.000 1.232 76 A CA -0.238 51.655 52.037 -0.241 0.000 0.950 76 A CB -0.261 18.593 19.000 -0.243 0.000 1.138 76 A HN 0.506 nan 8.150 nan 0.000 0.526 77 H N -0.763 118.283 119.070 -0.041 0.000 3.234 77 H HA 0.170 4.725 4.556 -0.003 0.000 0.253 77 H C 1.057 176.373 175.328 -0.019 0.000 1.171 77 H CA -0.182 55.838 56.048 -0.046 0.000 0.990 77 H CB -0.051 29.657 29.762 -0.090 0.000 2.344 77 H HN 0.317 nan 8.280 nan 0.000 0.713 78 L N 0.983 122.241 121.223 0.060 0.000 2.123 78 L HA -0.249 4.090 4.340 -0.002 0.000 0.217 78 L C 2.131 179.026 176.870 0.042 0.000 1.081 78 L CA 2.278 57.144 54.840 0.043 0.000 0.772 78 L CB -0.118 41.937 42.059 -0.006 0.000 0.890 78 L HN 0.365 nan 8.230 nan 0.000 0.437 79 D N -1.799 118.625 120.400 0.039 0.000 2.325 79 D HA -0.101 4.538 4.640 -0.002 0.000 0.225 79 D C 0.508 176.823 176.300 0.024 0.000 1.096 79 D CA 0.212 54.227 54.000 0.025 0.000 0.844 79 D CB 0.101 40.911 40.800 0.017 0.000 0.925 79 D HN 0.241 nan 8.370 nan 0.000 0.513 80 N N 0.560 119.285 118.700 0.040 0.000 2.570 80 N HA 0.013 4.752 4.740 -0.002 0.000 0.261 80 N C 0.573 176.093 175.510 0.016 0.000 1.540 80 N CA -0.274 52.785 53.050 0.015 0.000 0.959 80 N CB 0.110 38.607 38.487 0.017 0.000 1.449 80 N HN -0.018 nan 8.380 nan 0.000 0.519 81 L N 0.733 121.992 121.223 0.059 0.000 2.191 81 L HA -0.050 4.290 4.340 -0.002 0.000 0.212 81 L C 1.767 178.734 176.870 0.161 0.000 1.103 81 L CA 1.669 56.621 54.840 0.186 0.000 0.769 81 L CB -0.236 41.903 42.059 0.133 0.000 0.908 81 L HN 0.187 nan 8.230 nan 0.000 0.438 82 K N -0.809 119.576 120.400 -0.026 0.000 1.984 82 K HA 0.005 4.324 4.320 -0.002 0.000 0.209 82 K C 2.092 178.674 176.600 -0.030 0.000 1.046 82 K CA 1.235 57.466 56.287 -0.094 0.000 0.934 82 K CB -1.524 30.841 32.500 -0.224 0.000 0.717 82 K HN 0.208 nan 8.250 nan 0.000 0.438 83 G N 0.647 109.411 108.800 -0.061 0.000 2.552 83 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.216 83 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.216 83 G C 1.521 176.329 174.900 -0.154 0.000 1.240 83 G CA 1.796 46.841 45.100 -0.092 0.000 0.796 83 G HN 0.330 nan 8.290 nan 0.000 0.568 84 T N 0.963 115.370 114.554 -0.245 0.000 2.751 84 T HA -0.182 4.167 4.350 -0.002 0.000 0.268 84 T C 1.756 176.141 174.700 -0.525 0.000 1.045 84 T CA 1.599 63.431 62.100 -0.448 0.000 1.142 84 T CB -0.317 68.236 68.868 -0.526 0.000 0.851 84 T HN 0.282 nan 8.240 nan 0.000 0.474 85 F N 0.118 119.990 119.950 -0.131 0.000 2.678 85 F HA 0.549 5.074 4.527 -0.002 0.000 0.305 85 F C 2.082 177.816 175.800 -0.111 0.000 1.090 85 F CA -0.390 57.529 58.000 -0.135 0.000 1.272 85 F CB -0.498 38.396 39.000 -0.176 0.000 1.060 85 F HN 0.053 nan 8.300 nan 0.000 0.576 86 A N 0.936 123.769 122.820 0.022 0.000 1.894 86 A HA -0.361 3.958 4.320 -0.002 0.000 0.220 86 A C 2.456 180.038 177.584 -0.004 0.000 1.237 86 A CA 3.230 55.269 52.037 0.003 0.000 0.660 86 A CB -1.516 17.467 19.000 -0.028 0.000 0.835 86 A HN 0.439 nan 8.150 nan 0.000 0.461 87 T N -1.075 113.467 114.554 -0.020 0.000 2.570 87 T HA -0.221 4.128 4.350 -0.002 0.000 0.266 87 T C 1.819 176.527 174.700 0.012 0.000 1.071 87 T CA 1.834 63.924 62.100 -0.017 0.000 1.172 87 T CB -0.920 67.927 68.868 -0.035 0.000 0.864 87 T HN 0.321 nan 8.240 nan 0.000 0.421 88 L N 1.224 122.479 121.223 0.053 0.000 2.079 88 L HA -0.105 4.234 4.340 -0.002 0.000 0.210 88 L C 3.272 180.239 176.870 0.161 0.000 1.081 88 L CA 1.467 56.391 54.840 0.140 0.000 0.752 88 L CB -0.815 41.344 42.059 0.167 0.000 0.896 88 L HN 0.452 nan 8.230 nan 0.000 0.433 89 S N -0.036 115.684 115.700 0.035 0.000 2.353 89 S HA -0.288 4.181 4.470 -0.002 0.000 0.222 89 S C 1.940 176.500 174.600 -0.067 0.000 1.035 89 S CA 1.917 60.090 58.200 -0.045 0.000 1.025 89 S CB -0.157 63.012 63.200 -0.052 0.000 0.902 89 S HN 0.444 nan 8.310 nan 0.000 0.440 90 E N 0.306 120.469 120.200 -0.061 0.000 2.130 90 E HA -0.142 4.207 4.350 -0.002 0.000 0.196 90 E C 2.091 178.637 176.600 -0.089 0.000 0.998 90 E CA 1.285 57.636 56.400 -0.081 0.000 0.806 90 E CB -0.276 29.394 29.700 -0.051 0.000 0.738 90 E HN 0.530 nan 8.360 nan 0.000 0.459 91 L N -0.097 121.089 121.223 -0.062 0.000 2.027 91 L HA -0.207 4.132 4.340 -0.002 0.000 0.206 91 L C 1.777 178.520 176.870 -0.211 0.000 1.074 91 L CA 1.920 56.680 54.840 -0.134 0.000 0.745 91 L CB -0.280 41.696 42.059 -0.139 0.000 0.898 91 L HN 0.308 nan 8.230 nan 0.000 0.433 92 H N -1.828 117.189 119.070 -0.087 0.000 2.482 92 H HA -0.044 4.511 4.556 -0.002 0.000 0.286 92 H C 2.214 177.523 175.328 -0.032 0.000 1.017 92 H CA 1.425 57.461 56.048 -0.020 0.000 1.322 92 H CB 0.050 29.845 29.762 0.055 0.000 1.426 92 H HN 0.400 nan 8.280 nan 0.000 0.546 93 C N -0.003 119.242 119.300 -0.092 0.000 2.823 93 C HA -0.016 4.443 4.460 -0.002 0.000 0.284 93 C C 2.093 176.960 174.990 -0.206 0.000 1.358 93 C CA 0.375 59.197 59.018 -0.325 0.000 1.697 93 C CB -0.184 27.048 27.740 -0.846 0.000 2.137 93 C HN 0.588 nan 8.230 nan 0.000 0.564 94 D N 1.073 121.352 120.400 -0.202 0.000 2.269 94 D HA -0.061 4.578 4.640 -0.002 0.000 0.208 94 D C 1.908 178.029 176.300 -0.298 0.000 0.963 94 D CA 0.959 54.874 54.000 -0.142 0.000 0.864 94 D CB -0.252 40.512 40.800 -0.060 0.000 0.936 94 D HN 0.533 nan 8.370 nan 0.000 0.505 95 K N -0.167 120.012 120.400 -0.369 0.000 2.286 95 K HA 0.110 4.429 4.320 -0.002 0.000 0.203 95 K C 1.842 178.208 176.600 -0.391 0.000 1.078 95 K CA -0.124 55.985 56.287 -0.296 0.000 0.957 95 K CB -0.026 32.386 32.500 -0.148 0.000 1.018 95 K HN 0.024 nan 8.250 nan 0.000 0.484 96 L N 1.004 122.020 121.223 -0.345 0.000 2.307 96 L HA 0.069 4.408 4.340 -0.002 0.000 0.211 96 L C -0.006 176.865 176.870 0.002 0.000 1.099 96 L CA 1.223 55.997 54.840 -0.110 0.000 0.816 96 L CB -0.872 41.122 42.059 -0.109 0.000 0.952 96 L HN 0.360 nan 8.230 nan 0.000 0.455 97 H N -1.700 117.471 119.070 0.168 0.000 2.791 97 H HA -0.113 4.442 4.556 -0.002 0.000 0.302 97 H C 0.121 175.584 175.328 0.226 0.000 1.198 97 H CA 0.320 56.505 56.048 0.228 0.000 1.145 97 H CB -2.246 27.628 29.762 0.187 0.000 1.385 97 H HN 0.017 nan 8.280 nan 0.000 0.409 98 V N 1.208 121.241 119.914 0.198 0.000 2.614 98 V HA 0.009 4.128 4.120 -0.002 0.000 0.291 98 V C 1.286 177.379 176.094 -0.001 0.000 1.049 98 V CA -0.243 62.041 62.300 -0.026 0.000 1.038 98 V CB 1.762 33.462 31.823 -0.206 0.000 0.980 98 V HN 0.308 nan 8.190 nan 0.000 0.481 99 D N 6.100 126.423 120.400 -0.128 0.000 2.390 99 D HA 0.102 4.741 4.640 -0.002 0.000 0.249 99 D C -1.657 174.344 176.300 -0.500 0.000 1.144 99 D CA -1.424 52.430 54.000 -0.244 0.000 0.880 99 D CB 2.053 42.757 40.800 -0.161 0.000 1.182 99 D HN 0.240 nan 8.370 nan 0.000 0.451 100 P HA -0.170 nan 4.420 nan 0.000 0.218 100 P C 0.955 177.933 177.300 -0.538 0.000 1.146 100 P CA 0.945 63.622 63.100 -0.705 0.000 0.813 100 P CB 0.300 31.899 31.700 -0.169 0.000 0.778 101 E N 0.154 120.163 120.200 -0.318 0.000 2.118 101 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 101 E C 1.593 178.108 176.600 -0.142 0.000 0.992 101 E CA 1.419 57.720 56.400 -0.165 0.000 0.804 101 E CB -1.018 28.614 29.700 -0.113 0.000 0.741 101 E HN 0.255 nan 8.360 nan 0.000 0.458 102 N N -0.316 118.259 118.700 -0.208 0.000 2.453 102 N HA -0.119 4.620 4.740 -0.002 0.000 0.183 102 N C 1.084 176.605 175.510 0.019 0.000 1.041 102 N CA 0.807 53.801 53.050 -0.093 0.000 0.900 102 N CB -0.185 38.281 38.487 -0.035 0.000 0.961 102 N HN 0.249 nan 8.380 nan 0.000 0.443 103 F N 1.486 121.425 119.950 -0.018 0.000 2.367 103 F HA 0.119 4.645 4.527 -0.001 0.000 0.298 103 F C 2.329 178.130 175.800 0.000 0.000 1.094 103 F CA 0.168 58.145 58.000 -0.039 0.000 1.409 103 F CB -0.507 38.440 39.000 -0.089 0.000 1.064 103 F HN -0.100 nan 8.300 nan 0.000 0.528 104 R N 0.157 120.742 120.500 0.141 0.000 2.090 104 R HA -0.005 4.334 4.340 -0.002 0.000 0.228 104 R C 2.210 178.545 176.300 0.059 0.000 1.110 104 R CA 0.813 56.968 56.100 0.093 0.000 0.973 104 R CB -0.517 29.809 30.300 0.043 0.000 0.869 104 R HN 0.259 nan 8.270 nan 0.000 0.440 105 L N 0.264 121.477 121.223 -0.017 0.000 1.994 105 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 105 L C 2.292 179.174 176.870 0.019 0.000 1.071 105 L CA 0.915 55.673 54.840 -0.136 0.000 0.745 105 L CB -0.562 41.241 42.059 -0.427 0.000 0.892 105 L HN 0.204 nan 8.230 nan 0.000 0.431 106 L N 0.682 121.968 121.223 0.104 0.000 2.012 106 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 106 L C 2.434 179.430 176.870 0.211 0.000 1.073 106 L CA 2.246 57.197 54.840 0.185 0.000 0.748 106 L CB -1.427 40.776 42.059 0.239 0.000 0.891 106 L HN 0.190 nan 8.230 nan 0.000 0.431 107 G N -1.015 107.934 108.800 0.249 0.000 2.450 107 G HA2 -0.304 3.656 3.960 -0.002 0.000 0.220 107 G HA3 -0.304 3.656 3.960 -0.002 0.000 0.220 107 G C 1.451 176.428 174.900 0.127 0.000 1.130 107 G CA 0.874 46.106 45.100 0.221 0.000 0.760 107 G HN 0.453 nan 8.290 nan 0.000 0.557 108 N N 0.229 119.001 118.700 0.121 0.000 2.173 108 N HA -0.086 4.653 4.740 -0.002 0.000 0.184 108 N C 2.615 178.187 175.510 0.103 0.000 1.025 108 N CA 1.514 54.631 53.050 0.112 0.000 0.852 108 N CB -0.636 37.916 38.487 0.109 0.000 0.998 108 N HN 0.313 nan 8.380 nan 0.000 0.427 109 V N 0.193 120.179 119.914 0.120 0.000 2.392 109 V HA -0.105 4.014 4.120 -0.002 0.000 0.249 109 V C 2.145 178.256 176.094 0.028 0.000 1.059 109 V CA 1.243 63.602 62.300 0.098 0.000 1.051 109 V CB -0.779 31.131 31.823 0.143 0.000 0.658 109 V HN 0.170 nan 8.190 nan 0.000 0.455 110 L N 0.520 121.756 121.223 0.020 0.000 2.017 110 L HA -0.085 4.255 4.340 -0.002 0.000 0.208 110 L C 2.592 179.410 176.870 -0.086 0.000 1.073 110 L CA 2.549 57.350 54.840 -0.064 0.000 0.745 110 L CB -0.995 40.970 42.059 -0.157 0.000 0.894 110 L HN 0.337 nan 8.230 nan 0.000 0.432 111 V N -0.396 119.506 119.914 -0.020 0.000 2.407 111 V HA -0.327 3.792 4.120 -0.002 0.000 0.248 111 V C 2.832 178.863 176.094 -0.105 0.000 1.055 111 V CA 1.753 64.052 62.300 -0.003 0.000 1.049 111 V CB -0.776 31.152 31.823 0.176 0.000 0.662 111 V HN 0.559 nan 8.190 nan 0.000 0.455 112 C N -0.792 118.486 119.300 -0.037 0.000 2.440 112 C HA -0.078 4.381 4.460 -0.002 0.000 0.278 112 C C 2.736 177.674 174.990 -0.086 0.000 1.295 112 C CA 0.641 59.636 59.018 -0.039 0.000 1.738 112 C CB -0.771 26.966 27.740 -0.004 0.000 1.987 112 C HN 0.442 nan 8.230 nan 0.000 0.492 113 V N 0.960 120.807 119.914 -0.112 0.000 2.343 113 V HA -0.217 3.902 4.120 -0.002 0.000 0.247 113 V C 2.277 178.223 176.094 -0.246 0.000 1.051 113 V CA 1.820 64.032 62.300 -0.146 0.000 1.036 113 V CB -0.558 31.148 31.823 -0.196 0.000 0.654 113 V HN 0.559 nan 8.190 nan 0.000 0.451 114 L N -0.259 120.748 121.223 -0.359 0.000 2.217 114 L HA -0.052 4.287 4.340 -0.002 0.000 0.211 114 L C 2.578 179.086 176.870 -0.604 0.000 1.107 114 L CA 1.176 55.741 54.840 -0.459 0.000 0.783 114 L CB -0.577 41.086 42.059 -0.660 0.000 0.919 114 L HN 0.339 nan 8.230 nan 0.000 0.442 115 A N -1.147 121.268 122.820 -0.675 0.000 1.897 115 A HA -0.234 4.085 4.320 -0.002 0.000 0.215 115 A C 2.219 179.791 177.584 -0.020 0.000 1.181 115 A CA 1.254 53.069 52.037 -0.371 0.000 0.620 115 A CB -0.816 18.132 19.000 -0.087 0.000 0.821 115 A HN 0.490 nan 8.150 nan 0.000 0.443 116 H N -1.228 117.789 119.070 -0.087 0.000 2.289 116 H HA -0.210 4.345 4.556 -0.002 0.000 0.296 116 H C 1.973 177.287 175.328 -0.024 0.000 1.091 116 H CA 2.028 58.071 56.048 -0.009 0.000 1.274 116 H CB -0.215 29.570 29.762 0.039 0.000 1.364 116 H HN 0.688 nan 8.280 nan 0.000 0.490 117 H N -1.522 117.316 119.070 -0.387 0.000 2.462 117 H HA -0.077 4.478 4.556 -0.001 0.000 0.292 117 H C 1.481 176.400 175.328 -0.682 0.000 1.049 117 H CA 1.086 56.781 56.048 -0.589 0.000 1.334 117 H CB 0.236 29.617 29.762 -0.635 0.000 1.404 117 H HN 0.366 nan 8.280 nan 0.000 0.544 118 F N -0.387 119.527 119.950 -0.061 0.000 2.653 118 F HA 0.195 4.721 4.527 -0.001 0.000 0.288 118 F C 1.914 177.726 175.800 0.019 0.000 1.121 118 F CA 0.579 58.569 58.000 -0.015 0.000 1.384 118 F CB 0.232 39.250 39.000 0.030 0.000 1.115 118 F HN 0.210 nan 8.300 nan 0.000 0.599 119 G N 1.124 110.007 108.800 0.138 0.000 2.583 119 G HA2 -0.445 3.514 3.960 -0.002 0.000 0.292 119 G HA3 -0.445 3.514 3.960 -0.002 0.000 0.292 119 G C 1.007 176.014 174.900 0.178 0.000 1.203 119 G CA 0.624 45.795 45.100 0.118 0.000 0.987 119 G HN 0.202 nan 8.290 nan 0.000 0.554 120 K N 1.101 121.578 120.400 0.128 0.000 2.444 120 K HA -0.031 4.288 4.320 -0.002 0.000 0.200 120 K C 2.254 178.933 176.600 0.133 0.000 1.045 120 K CA 1.970 58.324 56.287 0.112 0.000 0.934 120 K CB -0.135 32.410 32.500 0.076 0.000 0.756 120 K HN 0.608 nan 8.250 nan 0.000 0.477 121 E N -1.051 119.260 120.200 0.185 0.000 2.250 121 E HA -0.020 4.329 4.350 -0.002 0.000 0.192 121 E C -0.204 176.525 176.600 0.214 0.000 0.986 121 E CA -0.005 56.505 56.400 0.184 0.000 0.849 121 E CB 0.120 29.955 29.700 0.225 0.000 0.797 121 E HN 0.145 nan 8.360 nan 0.000 0.482 122 F N 3.091 123.095 119.950 0.092 0.000 2.661 122 F HA 0.024 4.550 4.527 -0.002 0.000 0.356 122 F C 0.539 176.372 175.800 0.054 0.000 1.244 122 F CA -0.251 57.787 58.000 0.063 0.000 1.290 122 F CB -0.528 38.519 39.000 0.079 0.000 1.677 122 F HN -0.197 nan 8.300 nan 0.000 0.649 123 T N 1.608 116.143 114.554 -0.031 0.000 2.766 123 T HA 0.192 4.541 4.350 -0.002 0.000 0.295 123 T C -1.479 173.129 174.700 -0.152 0.000 1.024 123 T CA -1.479 60.591 62.100 -0.050 0.000 1.018 123 T CB 0.945 69.790 68.868 -0.038 0.000 1.002 123 T HN 0.137 nan 8.240 nan 0.000 0.532 124 P HA -0.065 nan 4.420 nan 0.000 0.216 124 P C -1.472 175.754 177.300 -0.122 0.000 1.157 124 P CA 1.477 64.526 63.100 -0.086 0.000 0.880 124 P CB -1.378 30.302 31.700 -0.035 0.000 0.791 125 P HA -0.111 nan 4.420 nan 0.000 0.215 125 P C 1.728 178.944 177.300 -0.139 0.000 1.157 125 P CA 1.097 64.136 63.100 -0.101 0.000 0.868 125 P CB -0.549 31.105 31.700 -0.076 0.000 0.788 126 V N -0.022 119.776 119.914 -0.193 0.000 2.332 126 V HA -0.283 3.836 4.120 -0.002 0.000 0.248 126 V C 2.687 178.591 176.094 -0.316 0.000 1.055 126 V CA 1.896 64.064 62.300 -0.220 0.000 1.038 126 V CB -1.275 30.387 31.823 -0.268 0.000 0.651 126 V HN 0.207 nan 8.190 nan 0.000 0.450 127 Q N -0.077 119.371 119.800 -0.586 0.000 2.050 127 Q HA -0.238 4.101 4.340 -0.002 0.000 0.202 127 Q C 2.342 178.287 176.000 -0.090 0.000 0.980 127 Q CA 2.044 57.579 55.803 -0.447 0.000 0.840 127 Q CB -0.294 28.247 28.738 -0.328 0.000 0.898 127 Q HN 0.628 nan 8.270 nan 0.000 0.424 128 A N 0.788 123.551 122.820 -0.095 0.000 1.917 128 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 128 A C 2.239 179.796 177.584 -0.046 0.000 1.182 128 A CA 2.003 54.011 52.037 -0.048 0.000 0.633 128 A CB -0.897 18.069 19.000 -0.058 0.000 0.819 128 A HN 0.567 nan 8.150 nan 0.000 0.448 129 A N -1.817 120.958 122.820 -0.074 0.000 1.872 129 A HA -0.015 4.304 4.320 -0.002 0.000 0.214 129 A C 2.096 179.594 177.584 -0.142 0.000 1.187 129 A CA 1.436 53.399 52.037 -0.123 0.000 0.614 129 A CB -0.757 18.142 19.000 -0.169 0.000 0.826 129 A HN 0.560 nan 8.150 nan 0.000 0.442 130 Y N 0.252 120.509 120.300 -0.072 0.000 2.242 130 Y HA -0.204 4.346 4.550 -0.000 0.000 0.291 130 Y C 2.825 178.733 175.900 0.013 0.000 1.137 130 Y CA 1.699 59.793 58.100 -0.009 0.000 1.181 130 Y CB -0.035 38.501 38.460 0.126 0.000 0.989 130 Y HN 0.293 nan 8.280 nan 0.000 0.527 131 Q N 0.568 120.458 119.800 0.151 0.000 2.135 131 Q HA -0.196 4.143 4.340 -0.002 0.000 0.204 131 Q C 2.035 178.068 176.000 0.056 0.000 0.981 131 Q CA 1.391 57.257 55.803 0.105 0.000 0.856 131 Q CB -0.300 28.484 28.738 0.077 0.000 0.902 131 Q HN 0.509 nan 8.270 nan 0.000 0.425 132 K N -0.027 120.379 120.400 0.011 0.000 2.002 132 K HA -0.095 4.224 4.320 -0.002 0.000 0.209 132 K C 2.246 178.838 176.600 -0.013 0.000 1.048 132 K CA 1.420 57.699 56.287 -0.014 0.000 0.930 132 K CB -0.233 32.235 32.500 -0.054 0.000 0.714 132 K HN 0.023 nan 8.250 nan 0.000 0.438 133 V N 1.312 121.197 119.914 -0.047 0.000 2.252 133 V HA -0.246 3.873 4.120 -0.002 0.000 0.249 133 V C 2.388 178.510 176.094 0.047 0.000 1.056 133 V CA 1.678 63.953 62.300 -0.042 0.000 1.022 133 V CB -0.550 31.185 31.823 -0.147 0.000 0.641 133 V HN 0.095 nan 8.190 nan 0.000 0.445 134 V N 0.139 120.115 119.914 0.103 0.000 2.469 134 V HA -0.283 3.836 4.120 -0.002 0.000 0.251 134 V C 2.662 178.831 176.094 0.124 0.000 1.064 134 V CA 2.050 64.464 62.300 0.190 0.000 1.066 134 V CB -0.953 30.982 31.823 0.188 0.000 0.667 134 V HN 0.584 nan 8.190 nan 0.000 0.461 135 A N -0.006 122.860 122.820 0.076 0.000 1.930 135 A HA -0.031 4.288 4.320 -0.002 0.000 0.217 135 A C 2.385 179.985 177.584 0.027 0.000 1.175 135 A CA 1.744 53.813 52.037 0.055 0.000 0.627 135 A CB -1.069 17.958 19.000 0.045 0.000 0.815 135 A HN 0.518 nan 8.150 nan 0.000 0.443 136 G N -0.318 108.486 108.800 0.007 0.000 2.480 136 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.216 136 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.216 136 G C 1.550 176.385 174.900 -0.108 0.000 1.200 136 G CA 1.320 46.405 45.100 -0.025 0.000 0.782 136 G HN 0.287 nan 8.290 nan 0.000 0.554 137 V N 1.708 121.511 119.914 -0.185 0.000 2.255 137 V HA -0.191 3.928 4.120 -0.002 0.000 0.247 137 V C 3.385 179.171 176.094 -0.514 0.000 1.051 137 V CA 2.315 64.289 62.300 -0.543 0.000 1.018 137 V CB -0.968 30.550 31.823 -0.509 0.000 0.641 137 V HN 0.505 nan 8.190 nan 0.000 0.445 138 A N 0.509 123.200 122.820 -0.216 0.000 1.908 138 A HA -0.236 4.083 4.320 -0.002 0.000 0.218 138 A C 2.010 179.623 177.584 0.048 0.000 1.181 138 A CA 2.082 54.096 52.037 -0.039 0.000 0.627 138 A CB -0.661 18.416 19.000 0.129 0.000 0.818 138 A HN 0.657 nan 8.150 nan 0.000 0.445 139 N N 0.678 119.397 118.700 0.031 0.000 2.188 139 N HA -0.073 4.666 4.740 -0.002 0.000 0.184 139 N C 1.874 177.464 175.510 0.134 0.000 1.018 139 N CA 1.513 54.642 53.050 0.131 0.000 0.858 139 N CB -0.700 37.862 38.487 0.126 0.000 0.989 139 N HN 0.473 nan 8.380 nan 0.000 0.426 140 A N 1.855 124.624 122.820 -0.085 0.000 1.858 140 A HA -0.048 4.272 4.320 -0.002 0.000 0.216 140 A C 2.332 179.842 177.584 -0.124 0.000 1.190 140 A CA 0.893 52.845 52.037 -0.142 0.000 0.617 140 A CB -0.861 18.003 19.000 -0.227 0.000 0.827 140 A HN 0.208 nan 8.150 nan 0.000 0.443 141 L N -0.995 120.007 121.223 -0.369 0.000 2.131 141 L HA -0.171 4.168 4.340 -0.002 0.000 0.210 141 L C 2.756 179.531 176.870 -0.159 0.000 1.092 141 L CA 1.159 55.710 54.840 -0.483 0.000 0.759 141 L CB -0.364 41.031 42.059 -1.106 0.000 0.903 141 L HN 0.483 nan 8.230 nan 0.000 0.435 142 A N -2.354 120.577 122.820 0.184 0.000 2.218 142 A HA -0.132 4.187 4.320 -0.002 0.000 0.209 142 A C 1.891 179.564 177.584 0.148 0.000 1.168 142 A CA 0.152 52.431 52.037 0.403 0.000 0.804 142 A CB -0.687 18.621 19.000 0.513 0.000 0.834 142 A HN 0.413 nan 8.150 nan 0.000 0.482 143 H N 0.743 119.822 119.070 0.015 0.000 2.325 143 H HA -0.144 4.411 4.556 -0.002 0.000 0.293 143 H C 1.097 176.154 175.328 -0.452 0.000 1.106 143 H CA 1.811 57.813 56.048 -0.077 0.000 1.247 143 H CB 0.130 29.940 29.762 0.081 0.000 1.359 143 H HN 0.376 nan 8.280 nan 0.000 0.488 144 K N 0.355 120.592 120.400 -0.271 0.000 2.633 144 K HA -0.133 4.186 4.320 -0.002 0.000 0.193 144 K C 0.581 176.969 176.600 -0.355 0.000 1.033 144 K CA 0.484 56.583 56.287 -0.315 0.000 0.980 144 K CB 0.074 32.410 32.500 -0.272 0.000 0.800 144 K HN 0.423 nan 8.250 nan 0.000 0.493 145 Y N -0.649 119.421 120.300 -0.383 0.000 2.449 145 Y HA 0.050 4.600 4.550 -0.001 0.000 0.254 145 Y C 1.150 176.927 175.900 -0.206 0.000 1.140 145 Y CA -0.230 57.745 58.100 -0.208 0.000 1.272 145 Y CB 0.305 38.717 38.460 -0.081 0.000 1.114 145 Y HN 0.137 nan 8.280 nan 0.000 0.525 146 H N 0.000 119.107 119.070 0.061 0.000 2.539 146 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 146 H CA 0.000 56.040 56.048 -0.014 0.000 1.023 146 H CB 0.000 29.723 29.762 -0.066 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496