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 1pqj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPIYDS LDAVRRAALV DATA SEQUENCE NLIFQIGETG VAGFTNSLRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.727 176.300 -0.955 0.000 1.140 1 M CA 0.000 54.748 55.300 -0.920 0.000 0.988 1 M CB 0.000 31.685 32.600 -1.525 0.000 1.302 2 N N 1.986 120.200 118.700 -0.811 0.000 3.116 2 N HA 0.435 5.172 4.740 -0.005 0.000 0.244 2 N C -0.125 175.216 175.510 -0.282 0.000 1.485 2 N CA -0.641 52.179 53.050 -0.382 0.000 0.884 2 N CB 0.230 38.658 38.487 -0.099 0.000 1.415 2 N HN 0.565 nan 8.380 nan 0.000 0.524 3 I N -0.206 120.305 120.570 -0.098 0.000 2.194 3 I HA -0.080 4.087 4.170 -0.005 0.000 0.246 3 I C 1.135 177.075 176.117 -0.295 0.000 1.093 3 I CA 1.578 62.757 61.300 -0.201 0.000 1.355 3 I CB -0.461 37.373 38.000 -0.277 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.914 120.765 119.950 -0.165 0.000 2.113 4 F HA -0.149 4.376 4.527 -0.004 0.000 0.297 4 F C 2.514 178.347 175.800 0.055 0.000 1.103 4 F CA 1.809 59.732 58.000 -0.128 0.000 1.248 4 F CB -0.754 38.141 39.000 -0.175 0.000 0.999 4 F HN 0.121 nan 8.300 nan 0.000 0.475 5 E N -0.201 120.061 120.200 0.103 0.000 2.106 5 E HA -0.239 4.108 4.350 -0.005 0.000 0.192 5 E C 2.220 178.785 176.600 -0.058 0.000 0.984 5 E CA 1.208 57.608 56.400 0.001 0.000 0.806 5 E CB -0.293 29.331 29.700 -0.127 0.000 0.750 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.783 120.269 119.600 -0.191 0.000 2.067 6 M HA -0.175 4.302 4.480 -0.005 0.000 0.260 6 M C 2.175 178.434 176.300 -0.067 0.000 1.069 6 M CA 1.535 56.663 55.300 -0.286 0.000 1.117 6 M CB -0.020 32.332 32.600 -0.413 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.202 120.995 121.223 -0.044 0.000 2.201 7 L HA -0.182 4.155 4.340 -0.005 0.000 0.212 7 L C 2.598 179.461 176.870 -0.011 0.000 1.105 7 L CA 0.842 55.659 54.840 -0.038 0.000 0.775 7 L CB -0.536 41.456 42.059 -0.113 0.000 0.913 7 L HN 0.336 nan 8.230 nan 0.000 0.440 8 R N 0.828 121.380 120.500 0.086 0.000 2.096 8 R HA -0.132 4.205 4.340 -0.005 0.000 0.235 8 R C 1.955 178.244 176.300 -0.019 0.000 1.127 8 R CA 1.611 57.694 56.100 -0.028 0.000 0.968 8 R CB -0.512 29.837 30.300 0.081 0.000 0.861 8 R HN 0.290 nan 8.270 nan 0.000 0.440 9 I N 0.344 120.941 120.570 0.045 0.000 2.286 9 I HA -0.217 3.950 4.170 -0.005 0.000 0.245 9 I C 1.262 177.421 176.117 0.070 0.000 1.104 9 I CA 1.453 62.798 61.300 0.075 0.000 1.397 9 I CB -0.239 37.869 38.000 0.181 0.000 1.072 9 I HN 0.183 nan 8.210 nan 0.000 0.417 10 D N 0.388 120.852 120.400 0.107 0.000 2.183 10 D HA -0.116 4.521 4.640 -0.005 0.000 0.203 10 D C 1.934 178.265 176.300 0.052 0.000 0.969 10 D CA 1.035 55.093 54.000 0.095 0.000 0.842 10 D CB -0.013 40.877 40.800 0.150 0.000 0.957 10 D HN 0.340 nan 8.370 nan 0.000 0.484 11 E N -0.030 120.176 120.200 0.009 0.000 2.447 11 E HA 0.242 4.589 4.350 -0.005 0.000 0.204 11 E C 1.307 177.898 176.600 -0.015 0.000 0.977 11 E CA 0.328 56.745 56.400 0.030 0.000 0.950 11 E CB 1.006 30.711 29.700 0.007 0.000 0.975 11 E HN 0.170 nan 8.360 nan 0.000 0.496 12 G N 1.766 110.528 108.800 -0.063 0.000 2.750 12 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.228 12 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.228 12 G C -0.890 173.941 174.900 -0.114 0.000 1.367 12 G CA -0.113 44.934 45.100 -0.089 0.000 0.871 12 G HN 0.185 nan 8.290 nan 0.000 0.560 13 L N -0.169 120.987 121.223 -0.113 0.000 2.441 13 L HA 0.853 5.190 4.340 -0.005 0.000 0.270 13 L C -0.164 176.650 176.870 -0.093 0.000 0.973 13 L CA -0.631 54.155 54.840 -0.090 0.000 0.842 13 L CB 1.610 43.625 42.059 -0.073 0.000 1.239 13 L HN 0.768 nan 8.230 nan 0.000 0.406 14 R N 5.404 125.867 120.500 -0.062 0.000 2.502 14 R HA 0.471 4.808 4.340 -0.005 0.000 0.300 14 R C 0.105 176.453 176.300 0.081 0.000 0.984 14 R CA -0.674 55.392 56.100 -0.057 0.000 0.882 14 R CB 1.879 32.011 30.300 -0.280 0.000 1.180 14 R HN 0.719 nan 8.270 nan 0.000 0.444 15 L N 1.676 122.932 121.223 0.055 0.000 2.591 15 L HA 0.132 4.469 4.340 -0.005 0.000 0.228 15 L C 0.536 177.458 176.870 0.086 0.000 1.133 15 L CA 0.680 55.559 54.840 0.066 0.000 0.880 15 L CB -0.169 41.910 42.059 0.034 0.000 1.033 15 L HN 0.378 nan 8.230 nan 0.000 0.450 16 K N 0.609 121.081 120.400 0.120 0.000 2.371 16 K HA 0.423 4.740 4.320 -0.005 0.000 0.251 16 K C -0.304 176.426 176.600 0.216 0.000 0.934 16 K CA -0.681 55.681 56.287 0.125 0.000 0.798 16 K CB 1.809 34.363 32.500 0.090 0.000 1.204 16 K HN -0.134 nan 8.250 nan 0.000 0.427 17 I N 5.249 125.913 120.570 0.157 0.000 2.826 17 I HA -0.042 4.125 4.170 -0.005 0.000 0.295 17 I C -0.170 176.107 176.117 0.266 0.000 1.213 17 I CA 0.539 61.935 61.300 0.161 0.000 1.436 17 I CB -0.304 37.728 38.000 0.054 0.000 1.348 17 I HN 0.650 nan 8.210 nan 0.000 0.570 18 Y N 4.744 125.141 120.300 0.162 0.000 2.705 18 Y HA 0.675 5.222 4.550 -0.005 0.000 0.332 18 Y C -1.190 174.815 175.900 0.174 0.000 1.157 18 Y CA -1.546 56.644 58.100 0.150 0.000 1.091 18 Y CB 1.054 39.567 38.460 0.088 0.000 1.301 18 Y HN 0.255 nan 8.280 nan 0.000 0.488 19 K N 1.995 122.497 120.400 0.171 0.000 2.182 19 K HA 0.227 4.544 4.320 -0.005 0.000 0.262 19 K C -0.969 175.663 176.600 0.054 0.000 0.957 19 K CA -0.887 55.374 56.287 -0.042 0.000 0.842 19 K CB 1.411 33.844 32.500 -0.111 0.000 1.099 19 K HN 0.828 nan 8.250 nan 0.000 0.438 20 D N 0.524 120.888 120.400 -0.060 0.000 2.376 20 D HA -0.079 4.559 4.640 -0.005 0.000 0.268 20 D C 1.172 177.490 176.300 0.031 0.000 1.252 20 D CA -0.081 53.965 54.000 0.076 0.000 1.041 20 D CB -0.105 40.731 40.800 0.060 0.000 1.109 20 D HN 0.561 nan 8.370 nan 0.000 0.552 21 T N -3.111 111.473 114.554 0.050 0.000 2.962 21 T HA -0.111 4.236 4.350 -0.005 0.000 0.270 21 T C 1.160 175.811 174.700 -0.081 0.000 1.088 21 T CA 0.868 62.970 62.100 0.003 0.000 1.127 21 T CB -0.215 68.674 68.868 0.035 0.000 0.883 21 T HN 0.340 nan 8.240 nan 0.000 0.493 22 E N 0.923 121.029 120.200 -0.157 0.000 2.478 22 E HA 0.225 4.573 4.350 -0.005 0.000 0.194 22 E C 1.549 177.742 176.600 -0.678 0.000 1.045 22 E CA 0.579 56.755 56.400 -0.373 0.000 0.868 22 E CB 0.091 29.535 29.700 -0.427 0.000 0.885 22 E HN 0.765 nan 8.360 nan 0.000 0.505 23 G N 1.020 109.538 108.800 -0.469 0.000 2.132 23 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.228 23 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.228 23 G C -0.142 174.468 174.900 -0.484 0.000 1.000 23 G CA 0.045 44.890 45.100 -0.425 0.000 0.693 23 G HN 0.266 nan 8.290 nan 0.000 0.515 24 Y N -1.071 119.113 120.300 -0.193 0.000 2.453 24 Y HA 0.602 5.149 4.550 -0.005 0.000 0.326 24 Y C 0.949 176.684 175.900 -0.274 0.000 1.186 24 Y CA -1.521 56.429 58.100 -0.249 0.000 1.200 24 Y CB 0.981 39.364 38.460 -0.128 0.000 1.247 24 Y HN 0.148 nan 8.280 nan 0.000 0.482 25 Y N 1.287 121.642 120.300 0.090 0.000 2.526 25 Y HA 0.195 4.743 4.550 -0.005 0.000 0.330 25 Y C 0.388 176.205 175.900 -0.139 0.000 1.156 25 Y CA 0.383 58.453 58.100 -0.050 0.000 1.419 25 Y CB 0.515 38.966 38.460 -0.015 0.000 1.250 25 Y HN 0.507 nan 8.280 nan 0.000 0.540 26 T N 4.433 118.884 114.554 -0.171 0.000 2.816 26 T HA 0.667 5.014 4.350 -0.005 0.000 0.299 26 T C -1.310 173.171 174.700 -0.366 0.000 1.230 26 T CA -0.735 61.165 62.100 -0.333 0.000 1.007 26 T CB 2.083 70.559 68.868 -0.653 0.000 1.289 26 T HN 0.547 nan 8.240 nan 0.000 0.508 27 I N -0.642 119.906 120.570 -0.036 0.000 3.066 27 I HA 0.532 4.699 4.170 -0.005 0.000 0.307 27 I C 0.628 176.933 176.117 0.314 0.000 1.366 27 I CA 0.307 61.743 61.300 0.227 0.000 0.972 27 I CB 1.633 39.730 38.000 0.162 0.000 1.307 27 I HN 0.925 nan 8.210 nan 0.000 0.470 28 G N 4.284 113.252 108.800 0.280 0.000 2.591 28 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.298 28 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.298 28 G C -0.069 174.912 174.900 0.134 0.000 1.195 28 G CA 0.440 45.639 45.100 0.164 0.000 0.989 28 G HN 0.712 nan 8.290 nan 0.000 0.551 29 I N 2.667 123.263 120.570 0.043 0.000 2.417 29 I HA 0.475 4.642 4.170 -0.005 0.000 0.283 29 I C 1.378 177.551 176.117 0.093 0.000 1.121 29 I CA 0.660 61.866 61.300 -0.157 0.000 1.211 29 I CB 0.234 37.750 38.000 -0.806 0.000 1.492 29 I HN 1.736 nan 8.210 nan 0.000 0.522 30 G N 3.050 112.013 108.800 0.271 0.000 2.221 30 G HA2 -0.342 3.615 3.960 -0.005 0.000 0.265 30 G HA3 -0.342 3.615 3.960 -0.005 0.000 0.265 30 G C 0.117 175.230 174.900 0.356 0.000 1.041 30 G CA 0.105 45.443 45.100 0.396 0.000 0.807 30 G HN 0.782 nan 8.290 nan 0.000 0.502 31 H N -0.322 118.860 119.070 0.187 0.000 2.761 31 H HA 0.534 5.087 4.556 -0.005 0.000 0.284 31 H C 0.677 176.010 175.328 0.008 0.000 1.105 31 H CA -0.965 55.136 56.048 0.087 0.000 1.352 31 H CB 0.444 30.269 29.762 0.104 0.000 1.423 31 H HN 0.348 nan 8.280 nan 0.000 0.464 32 L N 5.582 126.574 121.223 -0.385 0.000 2.513 32 L HA 0.026 4.363 4.340 -0.005 0.000 0.272 32 L C -0.191 176.455 176.870 -0.373 0.000 1.187 32 L CA 0.613 55.271 54.840 -0.302 0.000 0.895 32 L CB 0.152 42.067 42.059 -0.241 0.000 1.147 32 L HN 0.901 nan 8.230 nan 0.000 0.483 33 L N 3.224 124.374 121.223 -0.122 0.000 2.316 33 L HA 0.264 4.602 4.340 -0.005 0.000 0.207 33 L C 0.759 177.601 176.870 -0.047 0.000 1.070 33 L CA 0.736 55.557 54.840 -0.032 0.000 0.820 33 L CB 0.097 42.198 42.059 0.070 0.000 0.992 33 L HN 0.840 nan 8.230 nan 0.000 0.466 34 T N -1.976 112.548 114.554 -0.050 0.000 2.843 34 T HA 0.150 4.497 4.350 -0.005 0.000 0.337 34 T C -0.636 173.960 174.700 -0.174 0.000 1.754 34 T CA -0.638 61.410 62.100 -0.086 0.000 1.052 34 T CB 1.272 70.139 68.868 -0.001 0.000 1.588 34 T HN -0.033 nan 8.240 nan 0.000 0.493 35 K N 0.994 121.193 120.400 -0.334 0.000 2.404 35 K HA 0.249 4.567 4.320 -0.005 0.000 0.194 35 K C 0.760 177.266 176.600 -0.157 0.000 1.023 35 K CA -0.113 55.771 56.287 -0.670 0.000 1.094 35 K CB 0.388 32.347 32.500 -0.902 0.000 0.841 35 K HN 0.401 nan 8.250 nan 0.000 0.523 36 S N 1.865 117.556 115.700 -0.016 0.000 2.562 36 S HA 0.096 4.563 4.470 -0.005 0.000 0.281 36 S C -1.602 173.112 174.600 0.189 0.000 1.333 36 S CA -1.439 56.809 58.200 0.081 0.000 1.052 36 S CB 0.677 63.924 63.200 0.078 0.000 0.884 36 S HN 0.038 nan 8.310 nan 0.000 0.506 37 P HA 0.054 nan 4.420 nan 0.000 0.236 37 P C 0.135 177.623 177.300 0.313 0.000 1.177 37 P CA 0.176 63.389 63.100 0.188 0.000 0.773 37 P CB -0.047 31.717 31.700 0.108 0.000 0.878 38 S N 0.504 116.343 115.700 0.231 0.000 2.448 38 S HA 0.138 4.605 4.470 -0.005 0.000 0.279 38 S C 1.131 175.754 174.600 0.038 0.000 1.195 38 S CA -0.695 57.589 58.200 0.140 0.000 1.051 38 S CB -0.011 63.225 63.200 0.061 0.000 0.948 38 S HN -0.108 nan 8.310 nan 0.000 0.493 39 L N 6.230 127.400 121.223 -0.088 0.000 2.083 39 L HA -0.063 4.274 4.340 -0.005 0.000 0.209 39 L C 1.966 178.674 176.870 -0.271 0.000 1.083 39 L CA 1.846 56.421 54.840 -0.440 0.000 0.752 39 L CB -0.648 41.173 42.059 -0.396 0.000 0.899 39 L HN 0.694 nan 8.230 nan 0.000 0.433 40 N N 0.331 118.957 118.700 -0.125 0.000 2.120 40 N HA -0.175 4.562 4.740 -0.005 0.000 0.188 40 N C 1.873 177.337 175.510 -0.076 0.000 1.024 40 N CA 1.616 54.615 53.050 -0.085 0.000 0.852 40 N CB -0.510 37.952 38.487 -0.043 0.000 1.003 40 N HN 0.536 nan 8.380 nan 0.000 0.424 41 A N 1.258 124.046 122.820 -0.054 0.000 1.908 41 A HA -0.040 4.278 4.320 -0.005 0.000 0.218 41 A C 2.422 179.980 177.584 -0.043 0.000 1.181 41 A CA 2.054 54.074 52.037 -0.029 0.000 0.627 41 A CB -0.789 18.214 19.000 0.005 0.000 0.818 41 A HN 0.348 nan 8.150 nan 0.000 0.445 42 A N -0.518 122.244 122.820 -0.096 0.000 1.902 42 A HA -0.151 4.166 4.320 -0.005 0.000 0.217 42 A C 2.178 179.706 177.584 -0.093 0.000 1.181 42 A CA 1.894 53.869 52.037 -0.103 0.000 0.623 42 A CB -0.426 18.387 19.000 -0.311 0.000 0.818 42 A HN 0.382 nan 8.150 nan 0.000 0.443 43 K N 0.198 120.518 120.400 -0.132 0.000 2.097 43 K HA -0.133 4.184 4.320 -0.005 0.000 0.206 43 K C 2.338 178.912 176.600 -0.042 0.000 1.049 43 K CA 1.649 57.886 56.287 -0.084 0.000 0.933 43 K CB -0.341 32.105 32.500 -0.091 0.000 0.717 43 K HN 0.457 nan 8.250 nan 0.000 0.442 44 S N 0.819 116.495 115.700 -0.039 0.000 2.368 44 S HA -0.120 4.347 4.470 -0.005 0.000 0.225 44 S C 1.660 176.257 174.600 -0.006 0.000 1.030 44 S CA 1.109 59.297 58.200 -0.019 0.000 0.999 44 S CB -0.102 63.089 63.200 -0.016 0.000 0.844 44 S HN 0.288 nan 8.310 nan 0.000 0.459 45 E N 0.859 121.058 120.200 -0.002 0.000 2.085 45 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 45 E C 2.083 178.704 176.600 0.034 0.000 0.994 45 E CA 1.030 57.442 56.400 0.020 0.000 0.801 45 E CB -0.672 29.044 29.700 0.027 0.000 0.743 45 E HN 0.492 nan 8.360 nan 0.000 0.453 46 L N 2.084 123.321 121.223 0.024 0.000 1.989 46 L HA -0.206 4.131 4.340 -0.005 0.000 0.211 46 L C 1.606 178.481 176.870 0.008 0.000 1.071 46 L CA 2.025 56.879 54.840 0.024 0.000 0.749 46 L CB -0.679 41.387 42.059 0.012 0.000 0.890 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.284 120.116 120.400 0.000 0.000 2.133 47 D HA -0.268 4.370 4.640 -0.005 0.000 0.195 47 D C 2.154 178.455 176.300 0.001 0.000 0.997 47 D CA 1.699 55.698 54.000 -0.002 0.000 0.840 47 D CB -0.166 40.631 40.800 -0.006 0.000 0.947 47 D HN 0.437 nan 8.370 nan 0.000 0.452 48 K N 0.560 120.964 120.400 0.006 0.000 2.097 48 K HA -0.097 4.220 4.320 -0.005 0.000 0.206 48 K C 1.993 178.599 176.600 0.010 0.000 1.049 48 K CA 1.317 57.609 56.287 0.009 0.000 0.933 48 K CB -0.045 32.463 32.500 0.013 0.000 0.717 48 K HN 0.047 nan 8.250 nan 0.000 0.442 49 A N 1.171 123.999 122.820 0.013 0.000 1.877 49 A HA -0.123 4.194 4.320 -0.005 0.000 0.216 49 A C 1.990 179.559 177.584 -0.026 0.000 1.186 49 A CA 1.371 53.406 52.037 -0.003 0.000 0.620 49 A CB -0.398 18.594 19.000 -0.014 0.000 0.822 49 A HN 0.301 nan 8.150 nan 0.000 0.443 50 I N -1.320 119.236 120.570 -0.023 0.000 2.584 50 I HA 0.085 4.252 4.170 -0.005 0.000 0.255 50 I C 1.822 177.934 176.117 -0.010 0.000 1.145 50 I CA 1.312 62.600 61.300 -0.021 0.000 1.462 50 I CB -1.508 36.482 38.000 -0.015 0.000 1.102 50 I HN 0.581 nan 8.210 nan 0.000 0.433 51 G N 2.503 111.300 108.800 -0.006 0.000 2.142 51 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.225 51 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.225 51 G C 0.301 175.200 174.900 -0.002 0.000 1.015 51 G CA 0.343 45.441 45.100 -0.003 0.000 0.716 51 G HN 0.610 nan 8.290 nan 0.000 0.508 52 R N -2.338 118.160 120.500 -0.003 0.000 2.728 52 R HA 0.541 4.878 4.340 -0.005 0.000 0.274 52 R C -1.143 175.155 176.300 -0.003 0.000 1.030 52 R CA -1.107 54.992 56.100 -0.002 0.000 0.876 52 R CB 0.165 30.464 30.300 -0.002 0.000 1.259 52 R HN 0.052 nan 8.270 nan 0.000 0.468 53 N N 0.946 119.644 118.700 -0.003 0.000 2.448 53 N HA 0.059 4.797 4.740 -0.005 0.000 0.250 53 N C 0.302 175.809 175.510 -0.004 0.000 1.136 53 N CA 0.206 53.253 53.050 -0.004 0.000 0.953 53 N CB 1.249 39.734 38.487 -0.004 0.000 1.251 53 N HN 0.704 nan 8.380 nan 0.000 0.502 54 T N 0.023 114.575 114.554 -0.004 0.000 3.040 54 T HA 0.065 4.412 4.350 -0.005 0.000 0.252 54 T C 0.692 175.390 174.700 -0.004 0.000 1.064 54 T CA 0.037 62.136 62.100 -0.003 0.000 1.110 54 T CB -0.116 68.751 68.868 -0.001 0.000 0.921 54 T HN 0.454 nan 8.240 nan 0.000 0.480 55 N N 0.925 119.620 118.700 -0.009 0.000 2.783 55 N HA -0.124 4.613 4.740 -0.005 0.000 0.247 55 N C 0.880 176.385 175.510 -0.008 0.000 1.089 55 N CA 1.336 54.379 53.050 -0.011 0.000 0.690 55 N CB -1.620 36.862 38.487 -0.008 0.000 0.991 55 N HN 1.093 nan 8.380 nan 0.000 0.552 56 G N -2.416 106.378 108.800 -0.011 0.000 2.180 56 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.263 56 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.263 56 G C -0.023 174.889 174.900 0.021 0.000 0.989 56 G CA 0.650 45.749 45.100 -0.002 0.000 0.692 56 G HN 0.854 nan 8.290 nan 0.000 0.526 57 V N 1.655 121.581 119.914 0.020 0.000 2.638 57 V HA 0.768 4.885 4.120 -0.005 0.000 0.306 57 V C 0.521 176.630 176.094 0.025 0.000 1.052 57 V CA -0.465 61.853 62.300 0.029 0.000 0.885 57 V CB 1.887 33.724 31.823 0.023 0.000 0.999 57 V HN 0.611 nan 8.190 nan 0.000 0.424 58 I N 0.935 121.524 120.570 0.031 0.000 3.294 58 I HA 0.866 5.033 4.170 -0.005 0.000 0.311 58 I C 0.243 176.373 176.117 0.022 0.000 1.111 58 I CA -0.702 60.612 61.300 0.023 0.000 0.976 58 I CB 2.432 40.445 38.000 0.021 0.000 1.260 58 I HN 0.639 nan 8.210 nan 0.000 0.474 59 T N -1.420 113.144 114.554 0.017 0.000 2.902 59 T HA 0.294 4.641 4.350 -0.005 0.000 0.280 59 T C 0.758 175.470 174.700 0.020 0.000 0.992 59 T CA -0.464 61.646 62.100 0.016 0.000 1.015 59 T CB 1.942 70.817 68.868 0.011 0.000 1.044 59 T HN 0.901 nan 8.240 nan 0.000 0.520 60 K N 0.361 120.772 120.400 0.018 0.000 2.032 60 K HA -0.184 4.133 4.320 -0.005 0.000 0.209 60 K C 1.505 178.123 176.600 0.029 0.000 1.048 60 K CA 2.048 58.347 56.287 0.021 0.000 0.927 60 K CB -0.425 32.083 32.500 0.014 0.000 0.712 60 K HN 0.632 nan 8.250 nan 0.000 0.441 61 D N 0.655 121.068 120.400 0.022 0.000 2.123 61 D HA -0.153 4.484 4.640 -0.005 0.000 0.196 61 D C 1.722 178.041 176.300 0.030 0.000 0.992 61 D CA 1.302 55.316 54.000 0.023 0.000 0.833 61 D CB -0.075 40.732 40.800 0.012 0.000 0.954 61 D HN 0.413 nan 8.370 nan 0.000 0.455 62 E N 0.403 120.617 120.200 0.024 0.000 2.077 62 E HA -0.113 4.234 4.350 -0.005 0.000 0.193 62 E C 2.119 178.739 176.600 0.032 0.000 0.989 62 E CA 0.983 57.395 56.400 0.020 0.000 0.800 62 E CB -0.069 29.636 29.700 0.009 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.448 124.294 122.820 0.044 0.000 1.908 63 A HA -0.261 4.056 4.320 -0.005 0.000 0.218 63 A C 1.939 179.599 177.584 0.126 0.000 1.181 63 A CA 1.620 53.696 52.037 0.064 0.000 0.627 63 A CB -0.435 18.597 19.000 0.054 0.000 0.818 63 A HN 0.166 nan 8.150 nan 0.000 0.445 64 E N -0.615 119.663 120.200 0.130 0.000 2.106 64 E HA -0.194 4.154 4.350 -0.005 0.000 0.192 64 E C 2.072 178.794 176.600 0.203 0.000 0.984 64 E CA 1.310 57.838 56.400 0.214 0.000 0.806 64 E CB -0.105 29.676 29.700 0.134 0.000 0.750 64 E HN 0.666 nan 8.360 nan 0.000 0.458 65 K N 0.992 121.459 120.400 0.111 0.000 2.009 65 K HA -0.169 4.148 4.320 -0.005 0.000 0.210 65 K C 2.041 178.706 176.600 0.107 0.000 1.049 65 K CA 1.211 57.547 56.287 0.082 0.000 0.929 65 K CB -0.089 32.434 32.500 0.038 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.440 66 L N 0.105 121.377 121.223 0.082 0.000 2.141 66 L HA -0.137 4.200 4.340 -0.005 0.000 0.209 66 L C 2.358 179.390 176.870 0.269 0.000 1.094 66 L CA 1.029 55.901 54.840 0.053 0.000 0.763 66 L CB -0.408 41.556 42.059 -0.159 0.000 0.908 66 L HN 0.290 nan 8.230 nan 0.000 0.437 67 F N 0.916 120.962 119.950 0.159 0.000 2.146 67 F HA -0.224 4.301 4.527 -0.005 0.000 0.298 67 F C 2.464 178.460 175.800 0.327 0.000 1.096 67 F CA 0.950 59.121 58.000 0.284 0.000 1.275 67 F CB 0.051 39.209 39.000 0.263 0.000 1.008 67 F HN 0.164 nan 8.300 nan 0.000 0.480 68 N N 0.763 119.632 118.700 0.281 0.000 2.069 68 N HA -0.226 4.511 4.740 -0.005 0.000 0.191 68 N C 1.704 177.316 175.510 0.170 0.000 1.031 68 N CA 1.650 54.827 53.050 0.212 0.000 0.852 68 N CB -0.636 37.917 38.487 0.111 0.000 1.018 68 N HN 0.508 nan 8.380 nan 0.000 0.423 69 Q N 0.394 120.288 119.800 0.155 0.000 2.096 69 Q HA -0.142 4.195 4.340 -0.005 0.000 0.204 69 Q C 1.172 177.255 176.000 0.139 0.000 0.982 69 Q CA 1.247 57.123 55.803 0.121 0.000 0.850 69 Q CB -0.051 28.747 28.738 0.100 0.000 0.901 69 Q HN 0.352 nan 8.270 nan 0.000 0.422 70 D N -0.228 120.307 120.400 0.225 0.000 2.117 70 D HA -0.117 4.520 4.640 -0.005 0.000 0.197 70 D C 1.962 178.395 176.300 0.222 0.000 0.987 70 D CA 0.881 55.025 54.000 0.239 0.000 0.829 70 D CB -0.145 40.883 40.800 0.380 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.460 71 V N 0.965 120.985 119.914 0.177 0.000 2.307 71 V HA -0.214 3.903 4.120 -0.005 0.000 0.245 71 V C 2.129 178.214 176.094 -0.015 0.000 1.045 71 V CA 1.720 64.011 62.300 -0.014 0.000 1.024 71 V CB -0.416 31.098 31.823 -0.514 0.000 0.651 71 V HN 0.069 nan 8.190 nan 0.000 0.449 72 D N 0.374 120.787 120.400 0.022 0.000 2.104 72 D HA -0.181 4.456 4.640 -0.005 0.000 0.194 72 D C 2.145 178.451 176.300 0.010 0.000 0.994 72 D CA 1.768 55.784 54.000 0.026 0.000 0.830 72 D CB -0.225 40.610 40.800 0.057 0.000 0.959 72 D HN 0.360 nan 8.370 nan 0.000 0.452 73 A N 0.347 123.180 122.820 0.022 0.000 1.940 73 A HA -0.036 4.281 4.320 -0.005 0.000 0.219 73 A C 2.338 179.911 177.584 -0.019 0.000 1.176 73 A CA 2.419 54.458 52.037 0.003 0.000 0.631 73 A CB -0.954 18.052 19.000 0.009 0.000 0.814 73 A HN 0.322 nan 8.150 nan 0.000 0.446 74 A N -0.645 122.173 122.820 -0.003 0.000 1.873 74 A HA 0.026 4.343 4.320 -0.005 0.000 0.215 74 A C 2.242 179.787 177.584 -0.065 0.000 1.186 74 A CA 1.724 53.753 52.037 -0.013 0.000 0.616 74 A CB -0.926 18.115 19.000 0.068 0.000 0.823 74 A HN 0.373 nan 8.150 nan 0.000 0.442 75 V N 0.081 119.949 119.914 -0.077 0.000 2.261 75 V HA -0.289 3.829 4.120 -0.005 0.000 0.246 75 V C 2.640 178.632 176.094 -0.171 0.000 1.047 75 V CA 2.323 64.526 62.300 -0.162 0.000 1.015 75 V CB -0.848 30.913 31.823 -0.103 0.000 0.642 75 V HN 0.531 nan 8.190 nan 0.000 0.446 76 R N 0.114 120.560 120.500 -0.091 0.000 2.091 76 R HA -0.144 4.193 4.340 -0.005 0.000 0.238 76 R C 2.381 178.633 176.300 -0.080 0.000 1.136 76 R CA 1.579 57.635 56.100 -0.073 0.000 0.959 76 R CB -0.790 29.489 30.300 -0.035 0.000 0.856 76 R HN 0.605 nan 8.270 nan 0.000 0.437 77 G N 0.428 109.183 108.800 -0.075 0.000 2.448 77 G HA2 -0.149 3.808 3.960 -0.005 0.000 0.218 77 G HA3 -0.149 3.808 3.960 -0.005 0.000 0.218 77 G C 1.398 176.247 174.900 -0.086 0.000 1.135 77 G CA 0.142 45.202 45.100 -0.066 0.000 0.784 77 G HN 0.159 nan 8.290 nan 0.000 0.543 78 I N 0.384 120.871 120.570 -0.138 0.000 2.252 78 I HA -0.091 4.076 4.170 -0.005 0.000 0.245 78 I C 2.428 178.448 176.117 -0.162 0.000 1.102 78 I CA 0.705 61.904 61.300 -0.168 0.000 1.385 78 I CB -0.054 37.752 38.000 -0.322 0.000 1.064 78 I HN 0.119 nan 8.210 nan 0.000 0.414 79 L N 0.015 121.124 121.223 -0.189 0.000 2.362 79 L HA -0.111 4.226 4.340 -0.005 0.000 0.219 79 L C 2.115 178.952 176.870 -0.055 0.000 1.134 79 L CA 0.973 55.743 54.840 -0.117 0.000 0.807 79 L CB -0.438 41.561 42.059 -0.100 0.000 0.927 79 L HN 0.159 nan 8.230 nan 0.000 0.447 80 R N -0.682 119.787 120.500 -0.052 0.000 2.334 80 R HA 0.093 4.430 4.340 -0.005 0.000 0.216 80 R C 0.435 176.721 176.300 -0.024 0.000 0.905 80 R CA -0.176 55.906 56.100 -0.030 0.000 1.064 80 R CB 0.045 30.328 30.300 -0.027 0.000 1.046 80 R HN 0.152 nan 8.270 nan 0.000 0.508 81 N N 0.846 119.530 118.700 -0.028 0.000 2.439 81 N HA 0.117 4.854 4.740 -0.005 0.000 0.249 81 N C 0.495 176.002 175.510 -0.004 0.000 1.003 81 N CA 0.008 53.048 53.050 -0.016 0.000 0.942 81 N CB 1.674 40.152 38.487 -0.016 0.000 1.115 81 N HN 0.055 nan 8.380 nan 0.000 0.505 82 A N 4.391 127.210 122.820 -0.002 0.000 2.024 82 A HA -0.177 4.140 4.320 -0.005 0.000 0.220 82 A C 1.760 179.349 177.584 0.008 0.000 1.164 82 A CA 1.510 53.550 52.037 0.003 0.000 0.643 82 A CB -0.022 18.979 19.000 0.001 0.000 0.806 82 A HN 0.746 nan 8.150 nan 0.000 0.451 83 K N -0.317 120.087 120.400 0.007 0.000 2.211 83 K HA 0.237 4.554 4.320 -0.005 0.000 0.201 83 K C 1.601 178.215 176.600 0.024 0.000 1.052 83 K CA 0.744 57.038 56.287 0.010 0.000 0.973 83 K CB -0.213 32.290 32.500 0.006 0.000 0.766 83 K HN 0.428 nan 8.250 nan 0.000 0.466 84 L N 1.042 122.281 121.223 0.026 0.000 2.095 84 L HA -0.008 4.329 4.340 -0.005 0.000 0.204 84 L C 2.531 179.446 176.870 0.075 0.000 1.080 84 L CA 0.955 55.822 54.840 0.045 0.000 0.759 84 L CB -0.373 41.698 42.059 0.020 0.000 0.914 84 L HN 0.119 nan 8.230 nan 0.000 0.439 85 K N 0.504 120.935 120.400 0.052 0.000 2.044 85 K HA -0.184 4.133 4.320 -0.005 0.000 0.210 85 K C -0.509 176.169 176.600 0.130 0.000 1.049 85 K CA 1.824 58.161 56.287 0.084 0.000 0.927 85 K CB -0.798 31.730 32.500 0.047 0.000 0.713 85 K HN 0.183 nan 8.250 nan 0.000 0.443 86 P HA -0.184 nan 4.420 nan 0.000 0.216 86 P C 1.357 178.717 177.300 0.100 0.000 1.150 86 P CA 1.192 64.339 63.100 0.079 0.000 0.837 86 P CB -0.163 31.564 31.700 0.045 0.000 0.786 87 I N -1.154 119.483 120.570 0.112 0.000 2.113 87 I HA -0.252 3.915 4.170 -0.005 0.000 0.238 87 I C 2.617 178.840 176.117 0.176 0.000 1.070 87 I CA 1.562 62.938 61.300 0.127 0.000 1.332 87 I CB -1.940 36.135 38.000 0.125 0.000 1.044 87 I HN -0.059 nan 8.210 nan 0.000 0.402 88 Y N 2.147 122.489 120.300 0.069 0.000 2.165 88 Y HA -0.301 4.245 4.550 -0.006 0.000 0.286 88 Y C 2.371 178.310 175.900 0.067 0.000 1.155 88 Y CA 1.977 60.121 58.100 0.074 0.000 1.164 88 Y CB -0.132 38.361 38.460 0.055 0.000 0.978 88 Y HN 0.222 nan 8.280 nan 0.000 0.513 89 D N -0.733 119.784 120.400 0.194 0.000 2.178 89 D HA -0.177 4.460 4.640 -0.005 0.000 0.201 89 D C 2.381 178.696 176.300 0.025 0.000 0.980 89 D CA 1.644 55.699 54.000 0.092 0.000 0.842 89 D CB -0.481 40.386 40.800 0.112 0.000 0.948 89 D HN 0.480 nan 8.370 nan 0.000 0.472 90 S N -0.580 115.151 115.700 0.051 0.000 2.515 90 S HA -0.012 4.455 4.470 -0.005 0.000 0.231 90 S C 1.010 175.649 174.600 0.065 0.000 0.987 90 S CA 0.008 58.241 58.200 0.056 0.000 0.936 90 S CB -0.181 63.062 63.200 0.071 0.000 0.766 90 S HN 0.105 nan 8.310 nan 0.000 0.528 91 L N 2.744 123.977 121.223 0.017 0.000 2.399 91 L HA 0.385 4.722 4.340 -0.005 0.000 0.265 91 L C 0.533 177.359 176.870 -0.073 0.000 1.089 91 L CA -0.995 53.857 54.840 0.020 0.000 0.802 91 L CB 0.618 42.662 42.059 -0.025 0.000 1.180 91 L HN 0.370 nan 8.230 nan 0.000 0.454 92 D N 1.035 121.399 120.400 -0.061 0.000 2.384 92 D HA 0.065 4.702 4.640 -0.005 0.000 0.244 92 D C 0.783 176.987 176.300 -0.159 0.000 1.251 92 D CA -0.105 53.836 54.000 -0.098 0.000 0.961 92 D CB 1.305 42.041 40.800 -0.107 0.000 1.116 92 D HN 0.571 nan 8.370 nan 0.000 0.484 93 A N 0.718 123.459 122.820 -0.132 0.000 1.908 93 A HA -0.133 4.184 4.320 -0.005 0.000 0.218 93 A C 2.394 179.884 177.584 -0.157 0.000 1.181 93 A CA 1.851 53.820 52.037 -0.113 0.000 0.627 93 A CB -0.948 18.035 19.000 -0.028 0.000 0.818 93 A HN 0.451 nan 8.150 nan 0.000 0.445 94 V N 0.074 119.820 119.914 -0.280 0.000 2.237 94 V HA -0.274 3.843 4.120 -0.005 0.000 0.245 94 V C 2.610 178.382 176.094 -0.538 0.000 1.046 94 V CA 2.202 64.143 62.300 -0.598 0.000 1.007 94 V CB -0.911 30.421 31.823 -0.819 0.000 0.638 94 V HN 0.524 nan 8.190 nan 0.000 0.445 95 R N -0.185 120.070 120.500 -0.409 0.000 2.103 95 R HA -0.179 4.158 4.340 -0.005 0.000 0.242 95 R C 2.520 178.736 176.300 -0.140 0.000 1.142 95 R CA 1.626 57.560 56.100 -0.277 0.000 0.960 95 R CB -0.440 29.759 30.300 -0.168 0.000 0.858 95 R HN 0.480 nan 8.270 nan 0.000 0.439 96 R N 0.269 120.670 120.500 -0.165 0.000 2.091 96 R HA -0.115 4.223 4.340 -0.005 0.000 0.238 96 R C 2.360 178.675 176.300 0.024 0.000 1.136 96 R CA 1.432 57.451 56.100 -0.134 0.000 0.959 96 R CB -0.363 29.686 30.300 -0.418 0.000 0.856 96 R HN 0.231 nan 8.270 nan 0.000 0.437 97 A N 1.026 123.804 122.820 -0.071 0.000 1.933 97 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 97 A C 2.343 179.859 177.584 -0.114 0.000 1.175 97 A CA 1.702 53.722 52.037 -0.027 0.000 0.628 97 A CB -0.611 18.438 19.000 0.081 0.000 0.814 97 A HN 0.418 nan 8.150 nan 0.000 0.444 98 A N -0.533 122.106 122.820 -0.301 0.000 1.902 98 A HA -0.047 4.271 4.320 -0.005 0.000 0.217 98 A C 2.115 179.537 177.584 -0.271 0.000 1.181 98 A CA 1.752 53.476 52.037 -0.523 0.000 0.623 98 A CB -0.595 17.663 19.000 -1.236 0.000 0.818 98 A HN 0.670 nan 8.150 nan 0.000 0.443 99 L N 0.013 121.265 121.223 0.049 0.000 2.046 99 L HA -0.102 4.235 4.340 -0.005 0.000 0.208 99 L C 2.383 179.340 176.870 0.146 0.000 1.077 99 L CA 1.882 56.897 54.840 0.291 0.000 0.747 99 L CB -0.577 41.725 42.059 0.406 0.000 0.896 99 L HN 0.159 nan 8.230 nan 0.000 0.432 100 V N 0.294 120.282 119.914 0.125 0.000 2.343 100 V HA -0.288 3.829 4.120 -0.005 0.000 0.247 100 V C 2.545 178.683 176.094 0.073 0.000 1.051 100 V CA 1.869 64.218 62.300 0.081 0.000 1.036 100 V CB -1.042 30.817 31.823 0.060 0.000 0.654 100 V HN 0.611 nan 8.190 nan 0.000 0.451 101 N N 0.498 119.207 118.700 0.014 0.000 2.069 101 N HA -0.194 4.543 4.740 -0.005 0.000 0.191 101 N C 1.914 177.470 175.510 0.077 0.000 1.031 101 N CA 2.017 55.077 53.050 0.017 0.000 0.852 101 N CB -0.281 38.187 38.487 -0.031 0.000 1.018 101 N HN 0.413 nan 8.380 nan 0.000 0.423 102 L N 1.012 122.230 121.223 -0.009 0.000 1.989 102 L HA -0.107 4.230 4.340 -0.005 0.000 0.211 102 L C 2.178 178.996 176.870 -0.087 0.000 1.071 102 L CA 1.481 56.237 54.840 -0.140 0.000 0.749 102 L CB -0.746 41.144 42.059 -0.282 0.000 0.890 102 L HN 0.124 nan 8.230 nan 0.000 0.431 103 I N -1.156 119.404 120.570 -0.016 0.000 2.315 103 I HA -0.270 3.897 4.170 -0.005 0.000 0.248 103 I C 2.229 178.393 176.117 0.077 0.000 1.117 103 I CA 1.320 62.624 61.300 0.007 0.000 1.404 103 I CB -0.609 37.397 38.000 0.009 0.000 1.071 103 I HN 0.298 nan 8.210 nan 0.000 0.419 104 F N 0.853 120.793 119.950 -0.018 0.000 2.202 104 F HA -0.261 4.263 4.527 -0.005 0.000 0.301 104 F C 2.525 178.346 175.800 0.036 0.000 1.082 104 F CA 1.821 59.832 58.000 0.018 0.000 1.313 104 F CB -0.263 38.766 39.000 0.047 0.000 1.024 104 F HN 0.119 nan 8.300 nan 0.000 0.495 105 Q N 0.399 120.390 119.800 0.318 0.000 2.033 105 Q HA -0.095 4.242 4.340 -0.005 0.000 0.196 105 Q C 2.096 178.170 176.000 0.123 0.000 0.970 105 Q CA 1.977 57.934 55.803 0.256 0.000 0.828 105 Q CB -0.099 28.808 28.738 0.281 0.000 0.895 105 Q HN 0.673 nan 8.270 nan 0.000 0.440 106 I N -3.554 117.045 120.570 0.049 0.000 4.057 106 I HA 0.435 4.602 4.170 -0.005 0.000 0.334 106 I C 0.744 176.873 176.117 0.019 0.000 1.308 106 I CA 0.293 61.619 61.300 0.044 0.000 1.125 106 I CB 0.558 38.568 38.000 0.017 0.000 1.034 106 I HN 0.179 nan 8.210 nan 0.000 0.401 107 G N 2.107 110.900 108.800 -0.012 0.000 2.846 107 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.660 107 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.660 107 G C 0.197 175.093 174.900 -0.006 0.000 1.464 107 G CA 0.196 45.282 45.100 -0.023 0.000 0.891 107 G HN 0.477 nan 8.290 nan 0.000 0.552 108 E N -0.221 119.972 120.200 -0.012 0.000 2.085 108 E HA -0.207 4.140 4.350 -0.005 0.000 0.194 108 E C 2.828 179.442 176.600 0.024 0.000 0.994 108 E CA 2.114 58.516 56.400 0.002 0.000 0.801 108 E CB -0.306 29.390 29.700 -0.008 0.000 0.743 108 E HN 0.792 nan 8.360 nan 0.000 0.453 109 T N -0.623 113.942 114.554 0.019 0.000 2.720 109 T HA -0.146 4.201 4.350 -0.005 0.000 0.268 109 T C 2.077 176.818 174.700 0.069 0.000 1.037 109 T CA 1.165 63.284 62.100 0.033 0.000 1.144 109 T CB -0.868 68.012 68.868 0.020 0.000 0.864 109 T HN 0.266 nan 8.240 nan 0.000 0.444 110 G N 1.294 110.140 108.800 0.075 0.000 2.433 110 G HA2 -0.143 3.814 3.960 -0.005 0.000 0.216 110 G HA3 -0.143 3.814 3.960 -0.005 0.000 0.216 110 G C 1.647 176.671 174.900 0.206 0.000 1.186 110 G CA 0.833 46.013 45.100 0.133 0.000 0.779 110 G HN 0.461 nan 8.290 nan 0.000 0.543 111 V N 1.874 121.859 119.914 0.118 0.000 2.688 111 V HA -0.146 3.971 4.120 -0.005 0.000 0.256 111 V C 3.259 179.492 176.094 0.232 0.000 1.084 111 V CA 1.595 63.991 62.300 0.159 0.000 1.103 111 V CB -0.799 31.043 31.823 0.031 0.000 0.688 111 V HN 0.501 nan 8.190 nan 0.000 0.480 112 A N 0.762 123.667 122.820 0.142 0.000 1.948 112 A HA -0.190 4.127 4.320 -0.005 0.000 0.220 112 A C 2.313 179.938 177.584 0.068 0.000 1.177 112 A CA 2.048 54.138 52.037 0.088 0.000 0.636 112 A CB -0.966 18.061 19.000 0.045 0.000 0.815 112 A HN 0.576 nan 8.150 nan 0.000 0.449 113 G N -2.597 106.239 108.800 0.060 0.000 2.920 113 G HA2 0.137 4.094 3.960 -0.005 0.000 0.208 113 G HA3 0.137 4.094 3.960 -0.005 0.000 0.208 113 G C 0.752 175.487 174.900 -0.275 0.000 1.159 113 G CA 0.175 45.204 45.100 -0.118 0.000 0.784 113 G HN 0.436 nan 8.290 nan 0.000 0.535 114 F N 1.490 121.414 119.950 -0.042 0.000 2.693 114 F HA 0.126 4.650 4.527 -0.006 0.000 0.303 114 F C 2.392 178.093 175.800 -0.165 0.000 1.143 114 F CA 0.227 58.161 58.000 -0.110 0.000 1.389 114 F CB -0.174 38.782 39.000 -0.073 0.000 1.060 114 F HN -0.018 nan 8.300 nan 0.000 0.535 115 T N -0.315 114.219 114.554 -0.034 0.000 2.620 115 T HA -0.277 4.070 4.350 -0.005 0.000 0.267 115 T C 1.906 176.519 174.700 -0.144 0.000 1.044 115 T CA 1.911 63.968 62.100 -0.073 0.000 1.161 115 T CB -0.211 68.608 68.868 -0.082 0.000 0.862 115 T HN 0.265 nan 8.240 nan 0.000 0.438 116 N N 0.868 119.454 118.700 -0.190 0.000 2.216 116 N HA -0.014 4.723 4.740 -0.005 0.000 0.183 116 N C 2.239 177.561 175.510 -0.314 0.000 1.017 116 N CA 1.212 54.091 53.050 -0.284 0.000 0.861 116 N CB -0.466 37.875 38.487 -0.243 0.000 0.986 116 N HN 0.408 nan 8.380 nan 0.000 0.428 117 S N 1.442 116.977 115.700 -0.275 0.000 2.368 117 S HA 0.006 4.473 4.470 -0.005 0.000 0.225 117 S C 2.175 176.559 174.600 -0.359 0.000 1.030 117 S CA 0.631 58.572 58.200 -0.431 0.000 0.999 117 S CB -0.413 62.038 63.200 -1.249 0.000 0.844 117 S HN 0.234 nan 8.310 nan 0.000 0.459 118 L N 1.065 122.139 121.223 -0.249 0.000 2.083 118 L HA -0.101 4.237 4.340 -0.005 0.000 0.209 118 L C 2.858 179.681 176.870 -0.079 0.000 1.083 118 L CA 1.346 56.126 54.840 -0.100 0.000 0.752 118 L CB -0.450 41.593 42.059 -0.027 0.000 0.899 118 L HN 0.273 nan 8.230 nan 0.000 0.433 119 R N -0.659 119.752 120.500 -0.149 0.000 2.081 119 R HA -0.210 4.127 4.340 -0.005 0.000 0.235 119 R C 2.416 178.636 176.300 -0.134 0.000 1.131 119 R CA 1.663 57.664 56.100 -0.165 0.000 0.960 119 R CB -0.308 29.835 30.300 -0.262 0.000 0.856 119 R HN 0.179 nan 8.270 nan 0.000 0.436 120 Y N 0.834 121.063 120.300 -0.118 0.000 2.207 120 Y HA -0.213 4.335 4.550 -0.003 0.000 0.287 120 Y C 2.096 177.908 175.900 -0.146 0.000 1.156 120 Y CA 1.251 59.275 58.100 -0.126 0.000 1.182 120 Y CB -0.384 38.016 38.460 -0.101 0.000 0.979 120 Y HN 0.076 nan 8.280 nan 0.000 0.521 121 L N -0.557 120.723 121.223 0.094 0.000 2.017 121 L HA -0.295 4.042 4.340 -0.005 0.000 0.208 121 L C 2.576 179.441 176.870 -0.010 0.000 1.073 121 L CA 1.730 56.654 54.840 0.139 0.000 0.745 121 L CB -0.667 41.532 42.059 0.235 0.000 0.894 121 L HN 0.240 nan 8.230 nan 0.000 0.432 122 Q N -0.081 119.718 119.800 -0.002 0.000 2.135 122 Q HA -0.266 4.071 4.340 -0.005 0.000 0.204 122 Q C 2.020 177.965 176.000 -0.092 0.000 0.981 122 Q CA 1.577 57.368 55.803 -0.020 0.000 0.856 122 Q CB 0.069 28.794 28.738 -0.021 0.000 0.902 122 Q HN 0.524 nan 8.270 nan 0.000 0.425 123 Q N -0.303 119.419 119.800 -0.130 0.000 2.444 123 Q HA -0.006 4.331 4.340 -0.005 0.000 0.206 123 Q C -0.418 175.396 176.000 -0.309 0.000 0.948 123 Q CA 0.222 55.931 55.803 -0.157 0.000 0.946 123 Q CB 0.423 29.107 28.738 -0.090 0.000 1.027 123 Q HN 0.195 nan 8.270 nan 0.000 0.513 124 K N -0.056 119.997 120.400 -0.579 0.000 3.129 124 K HA -0.204 4.113 4.320 -0.005 0.000 0.273 124 K C -0.673 175.168 176.600 -1.265 0.000 1.123 124 K CA 0.631 56.165 56.287 -1.255 0.000 0.800 124 K CB -1.377 30.714 32.500 -0.681 0.000 1.238 124 K HN 0.261 nan 8.250 nan 0.000 0.492 125 R N 0.288 120.341 120.500 -0.745 0.000 3.436 125 R HA 0.119 4.456 4.340 -0.005 0.000 0.247 125 R C 0.799 176.955 176.300 -0.239 0.000 1.434 125 R CA -0.407 55.451 56.100 -0.403 0.000 1.543 125 R CB -0.231 29.968 30.300 -0.167 0.000 1.289 125 R HN 0.258 nan 8.270 nan 0.000 0.664 126 W N 0.763 122.083 121.300 0.034 0.000 2.290 126 W HA -0.276 4.382 4.660 -0.003 0.000 0.328 126 W C 1.244 177.786 176.519 0.039 0.000 1.272 126 W CA 0.828 58.206 57.345 0.056 0.000 1.262 126 W CB -0.192 29.305 29.460 0.062 0.000 1.151 126 W HN 0.355 nan 8.180 nan 0.000 0.473 127 D N -0.008 120.514 120.400 0.203 0.000 2.117 127 D HA -0.151 4.486 4.640 -0.005 0.000 0.197 127 D C 1.848 178.144 176.300 -0.005 0.000 0.987 127 D CA 1.686 55.744 54.000 0.098 0.000 0.829 127 D CB -0.623 40.211 40.800 0.057 0.000 0.961 127 D HN 0.307 nan 8.370 nan 0.000 0.460 128 E N 0.588 120.698 120.200 -0.151 0.000 2.051 128 E HA -0.132 4.215 4.350 -0.005 0.000 0.192 128 E C 2.127 178.478 176.600 -0.414 0.000 0.991 128 E CA 1.099 57.243 56.400 -0.427 0.000 0.799 128 E CB -0.128 29.098 29.700 -0.790 0.000 0.748 128 E HN 0.216 nan 8.360 nan 0.000 0.449 129 A N 1.598 124.311 122.820 -0.178 0.000 1.908 129 A HA -0.156 4.162 4.320 -0.005 0.000 0.218 129 A C 2.424 180.195 177.584 0.311 0.000 1.181 129 A CA 1.773 53.886 52.037 0.127 0.000 0.627 129 A CB -0.768 18.429 19.000 0.329 0.000 0.818 129 A HN 0.298 nan 8.150 nan 0.000 0.445 130 A N -0.595 122.414 122.820 0.315 0.000 1.883 130 A HA -0.060 4.257 4.320 -0.005 0.000 0.217 130 A C 2.255 179.983 177.584 0.240 0.000 1.186 130 A CA 1.942 54.190 52.037 0.351 0.000 0.624 130 A CB -1.032 18.118 19.000 0.249 0.000 0.822 130 A HN 0.418 nan 8.150 nan 0.000 0.444 131 V N 0.475 120.447 119.914 0.097 0.000 2.343 131 V HA -0.276 3.841 4.120 -0.005 0.000 0.247 131 V C 2.398 178.523 176.094 0.051 0.000 1.051 131 V CA 2.410 64.727 62.300 0.027 0.000 1.036 131 V CB -1.076 30.725 31.823 -0.036 0.000 0.654 131 V HN 0.782 nan 8.190 nan 0.000 0.451 132 N N -0.323 118.418 118.700 0.067 0.000 2.120 132 N HA -0.161 4.576 4.740 -0.005 0.000 0.188 132 N C 1.685 177.303 175.510 0.180 0.000 1.024 132 N CA 1.521 54.629 53.050 0.097 0.000 0.852 132 N CB -0.281 38.300 38.487 0.156 0.000 1.003 132 N HN 0.430 nan 8.380 nan 0.000 0.424 133 F N 0.428 120.538 119.950 0.267 0.000 2.202 133 F HA -0.113 4.411 4.527 -0.004 0.000 0.301 133 F C 2.328 178.400 175.800 0.453 0.000 1.082 133 F CA 0.971 59.262 58.000 0.485 0.000 1.313 133 F CB -0.207 39.106 39.000 0.521 0.000 1.024 133 F HN 0.144 nan 8.300 nan 0.000 0.495 134 A N -0.302 122.696 122.820 0.297 0.000 2.067 134 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 134 A C 1.189 178.669 177.584 -0.173 0.000 1.158 134 A CA 0.802 52.690 52.037 -0.248 0.000 0.661 134 A CB -0.523 18.082 19.000 -0.658 0.000 0.801 134 A HN 0.247 nan 8.150 nan 0.000 0.452 135 K N 1.689 122.104 120.400 0.026 0.000 2.187 135 K HA 0.298 4.615 4.320 -0.005 0.000 0.242 135 K C -0.668 175.996 176.600 0.107 0.000 1.179 135 K CA 0.275 56.582 56.287 0.033 0.000 1.097 135 K CB -0.039 32.466 32.500 0.008 0.000 1.634 135 K HN 0.481 nan 8.250 nan 0.000 0.335 136 S N -0.790 115.041 115.700 0.218 0.000 2.567 136 S HA 0.252 4.719 4.470 -0.005 0.000 0.270 136 S C 0.515 175.308 174.600 0.321 0.000 1.152 136 S CA -1.208 57.150 58.200 0.262 0.000 0.835 136 S CB 1.790 65.273 63.200 0.471 0.000 1.115 136 S HN 0.544 nan 8.310 nan 0.000 0.459 137 R N 0.051 120.712 120.500 0.270 0.000 2.081 137 R HA -0.127 4.210 4.340 -0.005 0.000 0.235 137 R C 1.892 178.393 176.300 0.335 0.000 1.131 137 R CA 2.047 58.294 56.100 0.245 0.000 0.960 137 R CB -0.605 29.810 30.300 0.193 0.000 0.856 137 R HN 0.781 nan 8.270 nan 0.000 0.436 138 W N 0.955 122.434 121.300 0.298 0.000 2.302 138 W HA -0.348 4.310 4.660 -0.004 0.000 0.320 138 W C 1.946 178.623 176.519 0.264 0.000 1.241 138 W CA 2.170 59.701 57.345 0.309 0.000 1.264 138 W CB -1.046 28.688 29.460 0.456 0.000 1.154 138 W HN 0.257 nan 8.180 nan 0.000 0.483 139 Y N 1.633 121.922 120.300 -0.019 0.000 2.145 139 Y HA -0.293 4.254 4.550 -0.005 0.000 0.286 139 Y C 2.283 178.061 175.900 -0.202 0.000 1.145 139 Y CA 2.826 60.704 58.100 -0.370 0.000 1.148 139 Y CB -1.088 37.326 38.460 -0.076 0.000 0.981 139 Y HN 0.047 nan 8.280 nan 0.000 0.507 140 N N -0.324 118.435 118.700 0.098 0.000 2.104 140 N HA -0.213 4.524 4.740 -0.005 0.000 0.190 140 N C 1.653 177.119 175.510 -0.074 0.000 1.024 140 N CA 1.759 54.834 53.050 0.041 0.000 0.853 140 N CB -0.150 38.416 38.487 0.130 0.000 1.008 140 N HN 0.420 nan 8.380 nan 0.000 0.424 141 Q N -0.625 119.148 119.800 -0.045 0.000 2.269 141 Q HA 0.042 4.379 4.340 -0.005 0.000 0.201 141 Q C 0.395 176.325 176.000 -0.117 0.000 0.946 141 Q CA 1.007 56.781 55.803 -0.047 0.000 0.877 141 Q CB 0.098 28.854 28.738 0.030 0.000 0.963 141 Q HN 0.464 nan 8.270 nan 0.000 0.472 142 T N -1.916 112.497 114.554 -0.235 0.000 3.504 142 T HA 0.285 4.632 4.350 -0.005 0.000 0.286 142 T C -2.356 172.050 174.700 -0.490 0.000 1.530 142 T CA -1.525 60.416 62.100 -0.266 0.000 1.652 142 T CB 1.370 70.153 68.868 -0.143 0.000 0.895 142 T HN -0.115 nan 8.240 nan 0.000 0.674 143 P HA -0.051 nan 4.420 nan 0.000 0.217 143 P C 1.156 178.140 177.300 -0.526 0.000 1.151 143 P CA 0.953 63.585 63.100 -0.780 0.000 0.828 143 P CB 0.248 31.587 31.700 -0.602 0.000 0.788 144 N N 0.041 118.551 118.700 -0.317 0.000 2.171 144 N HA -0.107 4.630 4.740 -0.005 0.000 0.184 144 N C 2.032 177.419 175.510 -0.205 0.000 1.021 144 N CA 0.834 53.752 53.050 -0.220 0.000 0.854 144 N CB -0.662 37.733 38.487 -0.152 0.000 0.994 144 N HN 0.190 nan 8.380 nan 0.000 0.426 145 R N 1.160 121.547 120.500 -0.189 0.000 2.081 145 R HA -0.003 4.334 4.340 -0.005 0.000 0.235 145 R C 2.072 178.303 176.300 -0.115 0.000 1.131 145 R CA 1.364 57.400 56.100 -0.107 0.000 0.960 145 R CB -0.202 30.087 30.300 -0.019 0.000 0.856 145 R HN 0.138 nan 8.270 nan 0.000 0.436 146 A N 1.555 124.160 122.820 -0.359 0.000 1.883 146 A HA -0.192 4.125 4.320 -0.005 0.000 0.217 146 A C 2.002 179.489 177.584 -0.162 0.000 1.186 146 A CA 1.729 53.413 52.037 -0.587 0.000 0.624 146 A CB -0.451 17.779 19.000 -1.283 0.000 0.822 146 A HN 0.364 nan 8.150 nan 0.000 0.444 147 K N -0.647 119.660 120.400 -0.156 0.000 2.063 147 K HA -0.181 4.136 4.320 -0.005 0.000 0.208 147 K C 2.328 178.926 176.600 -0.002 0.000 1.048 147 K CA 1.637 57.927 56.287 0.004 0.000 0.928 147 K CB -0.247 32.235 32.500 -0.029 0.000 0.713 147 K HN 0.450 nan 8.250 nan 0.000 0.442 148 R N 0.519 120.980 120.500 -0.066 0.000 2.070 148 R HA -0.062 4.275 4.340 -0.005 0.000 0.233 148 R C 2.399 178.727 176.300 0.046 0.000 1.137 148 R CA 1.107 57.157 56.100 -0.084 0.000 0.945 148 R CB -0.368 29.751 30.300 -0.300 0.000 0.845 148 R HN 0.143 nan 8.270 nan 0.000 0.430 149 I N 1.266 121.895 120.570 0.098 0.000 2.151 149 I HA -0.303 3.864 4.170 -0.005 0.000 0.243 149 I C 2.450 178.521 176.117 -0.076 0.000 1.080 149 I CA 1.674 62.990 61.300 0.027 0.000 1.339 149 I CB -0.854 37.268 38.000 0.203 0.000 1.039 149 I HN 0.197 nan 8.210 nan 0.000 0.409 150 I N 0.868 121.520 120.570 0.136 0.000 2.226 150 I HA -0.316 3.851 4.170 -0.005 0.000 0.245 150 I C 2.708 178.898 176.117 0.123 0.000 1.100 150 I CA 2.002 63.430 61.300 0.213 0.000 1.374 150 I CB -0.556 37.612 38.000 0.279 0.000 1.057 150 I HN 0.375 nan 8.210 nan 0.000 0.413 151 T N -1.512 113.075 114.554 0.056 0.000 2.833 151 T HA -0.091 4.256 4.350 -0.005 0.000 0.269 151 T C 1.788 176.459 174.700 -0.049 0.000 1.054 151 T CA 1.200 63.313 62.100 0.022 0.000 1.135 151 T CB -0.756 68.117 68.868 0.010 0.000 0.869 151 T HN 0.152 nan 8.240 nan 0.000 0.466 152 V N 0.311 120.155 119.914 -0.116 0.000 2.358 152 V HA 0.011 4.128 4.120 -0.005 0.000 0.246 152 V C 2.369 178.273 176.094 -0.316 0.000 1.047 152 V CA 1.537 63.670 62.300 -0.279 0.000 1.035 152 V CB -0.948 30.646 31.823 -0.381 0.000 0.658 152 V HN 0.458 nan 8.190 nan 0.000 0.452 153 F N -0.041 119.802 119.950 -0.180 0.000 2.171 153 F HA -0.165 4.360 4.527 -0.004 0.000 0.300 153 F C 2.752 178.432 175.800 -0.200 0.000 1.090 153 F CA 1.711 59.605 58.000 -0.177 0.000 1.293 153 F CB -0.187 38.781 39.000 -0.054 0.000 1.013 153 F HN -0.046 nan 8.300 nan 0.000 0.486 154 R N 0.114 120.680 120.500 0.111 0.000 2.066 154 R HA -0.141 4.196 4.340 -0.005 0.000 0.232 154 R C 2.294 178.512 176.300 -0.136 0.000 1.131 154 R CA 1.999 58.151 56.100 0.087 0.000 0.955 154 R CB -0.455 29.919 30.300 0.124 0.000 0.851 154 R HN 0.353 nan 8.270 nan 0.000 0.432 155 T N -4.257 110.189 114.554 -0.180 0.000 3.040 155 T HA 0.161 4.508 4.350 -0.005 0.000 0.252 155 T C 1.288 175.787 174.700 -0.335 0.000 1.064 155 T CA 0.774 62.745 62.100 -0.215 0.000 1.110 155 T CB 0.625 69.424 68.868 -0.116 0.000 0.921 155 T HN 0.413 nan 8.240 nan 0.000 0.480 156 G N 1.540 110.086 108.800 -0.424 0.000 2.148 156 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.254 156 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.254 156 G C 0.257 174.910 174.900 -0.411 0.000 0.981 156 G CA 0.787 45.611 45.100 -0.460 0.000 0.670 156 G HN 1.311 nan 8.290 nan 0.000 0.528 157 T N -4.173 110.172 114.554 -0.347 0.000 2.930 157 T HA 0.581 4.928 4.350 -0.005 0.000 0.290 157 T C 0.367 174.919 174.700 -0.246 0.000 1.052 157 T CA -0.506 61.435 62.100 -0.265 0.000 1.017 157 T CB 1.521 70.333 68.868 -0.093 0.000 1.137 157 T HN 0.306 nan 8.240 nan 0.000 0.511 158 W N 0.421 121.707 121.300 -0.023 0.000 3.330 158 W HA 0.229 4.886 4.660 -0.004 0.000 0.348 158 W C 0.939 177.507 176.519 0.082 0.000 1.205 158 W CA -0.595 56.765 57.345 0.024 0.000 1.841 158 W CB 0.066 29.517 29.460 -0.013 0.000 1.084 158 W HN 0.751 nan 8.180 nan 0.000 0.665 159 D N 1.045 121.570 120.400 0.208 0.000 2.157 159 D HA -0.280 4.357 4.640 -0.005 0.000 0.191 159 D C 2.226 178.602 176.300 0.127 0.000 1.004 159 D CA 2.061 56.144 54.000 0.138 0.000 0.854 159 D CB -0.822 40.018 40.800 0.066 0.000 0.936 159 D HN 0.211 nan 8.370 nan 0.000 0.446 160 A N -0.236 122.656 122.820 0.119 0.000 2.024 160 A HA -0.196 4.121 4.320 -0.005 0.000 0.220 160 A C 1.694 179.219 177.584 -0.098 0.000 1.164 160 A CA 1.117 53.152 52.037 -0.004 0.000 0.643 160 A CB -0.825 18.142 19.000 -0.054 0.000 0.806 160 A HN 0.336 nan 8.150 nan 0.000 0.451 161 Y N -0.651 119.702 120.300 0.088 0.000 2.457 161 Y HA 0.204 4.752 4.550 -0.005 0.000 0.263 161 Y C 0.643 176.563 175.900 0.033 0.000 1.164 161 Y CA -0.014 58.125 58.100 0.066 0.000 1.274 161 Y CB 0.187 38.711 38.460 0.107 0.000 1.097 161 Y HN 0.084 nan 8.280 nan 0.000 0.523 162 K N 1.460 121.952 120.400 0.154 0.000 2.368 162 K HA 0.034 4.351 4.320 -0.005 0.000 0.282 162 K C 0.202 176.825 176.600 0.039 0.000 1.035 162 K CA 0.245 56.584 56.287 0.088 0.000 0.973 162 K CB 0.175 32.724 32.500 0.082 0.000 0.957 162 K HN 0.125 nan 8.250 nan 0.000 0.474 163 N N 1.235 119.950 118.700 0.025 0.000 2.926 163 N HA -0.158 4.580 4.740 -0.005 0.000 0.249 163 N C -1.209 174.300 175.510 -0.001 0.000 1.100 163 N CA 0.740 53.794 53.050 0.006 0.000 0.777 163 N CB -1.186 37.301 38.487 -0.000 0.000 1.112 163 N HN 0.405 nan 8.380 nan 0.000 0.552 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 164 L CB 0.000 42.053 42.059 -0.011 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502