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 1gdj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GALTESQAAL VKSSWEEFNA NIPKHTHRFF ILVLEIAPAA KDLFSFLKGT DATA SEQUENCE SEVPQNNPEL QAHAGKVFKL VYEAAIQLEV TGVVVTDATL KNLGSVHVSK DATA SEQUENCE GVADAHFPVV KEAILKTIKE VVGAKWSEEL NSAWTIAYDE LAIVIKKEMD DATA SEQUENCE DAA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.884 174.900 -0.027 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 2 A N 0.012 122.816 122.820 -0.028 0.000 2.409 2 A HA -0.011 4.310 4.320 0.001 0.000 0.290 2 A C 1.022 178.581 177.584 -0.042 0.000 1.440 2 A CA 1.123 53.140 52.037 -0.033 0.000 0.775 2 A CB -1.643 17.341 19.000 -0.026 0.000 1.069 2 A HN 1.795 nan 8.150 nan 0.000 0.389 3 L N -1.010 120.184 121.223 -0.048 0.000 3.181 3 L HA -0.165 4.176 4.340 0.001 0.000 0.569 3 L C 1.218 178.059 176.870 -0.048 0.000 1.002 3 L CA 1.730 56.536 54.840 -0.056 0.000 1.276 3 L CB -1.772 40.240 42.059 -0.078 0.000 1.285 3 L HN 1.394 nan 8.230 nan 0.000 0.642 4 T N -0.868 113.662 114.554 -0.041 0.000 2.813 4 T HA 0.206 4.557 4.350 0.001 0.000 0.297 4 T C 1.140 175.819 174.700 -0.035 0.000 1.036 4 T CA 0.103 62.182 62.100 -0.033 0.000 1.044 4 T CB 1.024 69.876 68.868 -0.028 0.000 0.993 4 T HN 0.687 nan 8.240 nan 0.000 0.535 5 E N 0.308 120.491 120.200 -0.028 0.000 2.204 5 E HA -0.177 4.174 4.350 0.001 0.000 0.195 5 E C 2.096 178.685 176.600 -0.019 0.000 0.990 5 E CA 1.358 57.744 56.400 -0.024 0.000 0.821 5 E CB -0.218 29.472 29.700 -0.018 0.000 0.750 5 E HN 0.817 nan 8.360 nan 0.000 0.477 6 S N -0.251 115.438 115.700 -0.019 0.000 2.395 6 S HA -0.145 4.326 4.470 0.001 0.000 0.225 6 S C 1.996 176.583 174.600 -0.021 0.000 1.027 6 S CA 0.719 58.910 58.200 -0.015 0.000 0.965 6 S CB -0.173 63.018 63.200 -0.015 0.000 0.812 6 S HN 0.282 nan 8.310 nan 0.000 0.482 7 Q N 1.110 120.890 119.800 -0.033 0.000 2.096 7 Q HA -0.022 4.319 4.340 0.001 0.000 0.204 7 Q C 2.586 178.551 176.000 -0.060 0.000 0.982 7 Q CA 1.612 57.387 55.803 -0.047 0.000 0.850 7 Q CB -0.573 28.133 28.738 -0.054 0.000 0.901 7 Q HN 0.791 nan 8.270 nan 0.000 0.422 8 A N 0.787 123.573 122.820 -0.056 0.000 1.902 8 A HA -0.142 4.178 4.320 0.001 0.000 0.217 8 A C 2.255 179.833 177.584 -0.009 0.000 1.181 8 A CA 1.624 53.627 52.037 -0.057 0.000 0.623 8 A CB -0.813 18.157 19.000 -0.051 0.000 0.818 8 A HN 0.427 nan 8.150 nan 0.000 0.443 9 A N -0.412 122.411 122.820 0.005 0.000 1.933 9 A HA -0.011 4.309 4.320 0.001 0.000 0.218 9 A C 2.176 179.790 177.584 0.050 0.000 1.175 9 A CA 1.426 53.484 52.037 0.034 0.000 0.628 9 A CB -0.528 18.487 19.000 0.025 0.000 0.814 9 A HN 0.473 nan 8.150 nan 0.000 0.444 10 L N -0.690 120.553 121.223 0.033 0.000 2.056 10 L HA -0.144 4.196 4.340 0.001 0.000 0.207 10 L C 2.563 179.502 176.870 0.115 0.000 1.078 10 L CA 1.052 55.931 54.840 0.064 0.000 0.749 10 L CB -0.550 41.530 42.059 0.034 0.000 0.901 10 L HN 0.252 nan 8.230 nan 0.000 0.433 11 V N 0.336 120.259 119.914 0.015 0.000 2.287 11 V HA -0.342 3.779 4.120 0.001 0.000 0.248 11 V C 2.561 178.731 176.094 0.128 0.000 1.053 11 V CA 2.189 64.427 62.300 -0.103 0.000 1.027 11 V CB -0.531 30.970 31.823 -0.536 0.000 0.646 11 V HN 0.443 nan 8.190 nan 0.000 0.447 12 K N 1.001 121.483 120.400 0.138 0.000 2.032 12 K HA -0.212 4.109 4.320 0.001 0.000 0.209 12 K C 2.326 179.024 176.600 0.164 0.000 1.048 12 K CA 2.081 58.455 56.287 0.143 0.000 0.927 12 K CB -0.354 32.268 32.500 0.203 0.000 0.712 12 K HN 0.625 nan 8.250 nan 0.000 0.441 13 S N -0.116 115.676 115.700 0.152 0.000 2.387 13 S HA -0.140 4.331 4.470 0.001 0.000 0.226 13 S C 2.077 176.771 174.600 0.158 0.000 1.026 13 S CA 1.187 59.463 58.200 0.127 0.000 0.972 13 S CB -0.556 62.701 63.200 0.095 0.000 0.814 13 S HN 0.470 nan 8.310 nan 0.000 0.477 14 S N -0.191 115.661 115.700 0.254 0.000 2.453 14 S HA -0.059 4.412 4.470 0.001 0.000 0.231 14 S C 1.425 176.213 174.600 0.313 0.000 1.005 14 S CA 0.529 58.903 58.200 0.289 0.000 0.949 14 S CB -0.893 62.563 63.200 0.426 0.000 0.774 14 S HN 0.803 nan 8.310 nan 0.000 0.510 15 W N 2.288 123.736 121.300 0.247 0.000 2.441 15 W HA 0.147 4.807 4.660 0.001 0.000 0.302 15 W C 1.959 178.533 176.519 0.092 0.000 1.191 15 W CA 1.236 58.691 57.345 0.184 0.000 1.327 15 W CB -0.285 29.083 29.460 -0.153 0.000 1.128 15 W HN 0.281 nan 8.180 nan 0.000 0.522 16 E N 0.096 120.176 120.200 -0.200 0.000 2.085 16 E HA -0.309 4.042 4.350 0.001 0.000 0.194 16 E C 2.005 178.428 176.600 -0.295 0.000 0.994 16 E CA 1.832 58.014 56.400 -0.362 0.000 0.801 16 E CB -0.336 29.325 29.700 -0.066 0.000 0.743 16 E HN 0.434 nan 8.360 nan 0.000 0.453 17 E N -0.114 120.005 120.200 -0.135 0.000 2.106 17 E HA -0.200 4.151 4.350 0.001 0.000 0.192 17 E C 1.790 178.318 176.600 -0.119 0.000 0.984 17 E CA 0.696 57.043 56.400 -0.090 0.000 0.806 17 E CB -0.096 29.589 29.700 -0.026 0.000 0.750 17 E HN 0.199 nan 8.360 nan 0.000 0.458 18 F N 1.998 121.757 119.950 -0.317 0.000 2.069 18 F HA -0.220 4.308 4.527 0.001 0.000 0.298 18 F C 1.959 177.597 175.800 -0.270 0.000 1.113 18 F CA 2.131 59.910 58.000 -0.368 0.000 1.214 18 F CB -0.504 38.221 39.000 -0.458 0.000 0.978 18 F HN 0.014 nan 8.300 nan 0.000 0.474 19 N N 0.050 118.438 118.700 -0.521 0.000 2.550 19 N HA -0.010 4.731 4.740 0.001 0.000 0.186 19 N C 1.434 176.702 175.510 -0.404 0.000 1.110 19 N CA 0.783 53.485 53.050 -0.580 0.000 0.912 19 N CB -0.152 37.800 38.487 -0.891 0.000 0.968 19 N HN 0.355 nan 8.380 nan 0.000 0.448 20 A N -0.447 122.190 122.820 -0.305 0.000 2.067 20 A HA 0.076 4.397 4.320 0.001 0.000 0.217 20 A C 0.917 178.366 177.584 -0.224 0.000 1.156 20 A CA 0.605 52.517 52.037 -0.208 0.000 0.683 20 A CB -0.159 18.758 19.000 -0.139 0.000 0.808 20 A HN 0.461 nan 8.150 nan 0.000 0.455 21 N N 0.100 118.617 118.700 -0.305 0.000 2.733 21 N HA 0.277 5.018 4.740 0.001 0.000 0.271 21 N C 0.443 175.603 175.510 -0.584 0.000 1.720 21 N CA -0.343 52.445 53.050 -0.437 0.000 0.803 21 N CB 0.368 38.511 38.487 -0.573 0.000 1.208 21 N HN 0.041 nan 8.380 nan 0.000 0.498 22 I N 1.350 121.646 120.570 -0.456 0.000 2.208 22 I HA -0.098 4.073 4.170 0.001 0.000 0.245 22 I C -0.788 175.124 176.117 -0.340 0.000 1.097 22 I CA 1.147 62.167 61.300 -0.465 0.000 1.363 22 I CB -1.822 36.002 38.000 -0.293 0.000 1.051 22 I HN 0.385 nan 8.210 nan 0.000 0.413 23 P HA -0.194 nan 4.420 nan 0.000 0.215 23 P C 1.831 179.023 177.300 -0.180 0.000 1.157 23 P CA 1.692 64.682 63.100 -0.182 0.000 0.868 23 P CB -0.058 31.541 31.700 -0.168 0.000 0.788 24 K N -1.250 118.962 120.400 -0.312 0.000 2.031 24 K HA -0.166 4.155 4.320 0.001 0.000 0.205 24 K C 2.133 178.623 176.600 -0.183 0.000 1.049 24 K CA 1.262 57.386 56.287 -0.271 0.000 0.939 24 K CB -0.428 31.827 32.500 -0.408 0.000 0.717 24 K HN 0.135 nan 8.250 nan 0.000 0.438 25 H N 0.148 119.092 119.070 -0.210 0.000 2.423 25 H HA -0.062 4.495 4.556 0.001 0.000 0.297 25 H C 2.279 177.577 175.328 -0.049 0.000 1.075 25 H CA 1.825 57.747 56.048 -0.209 0.000 1.342 25 H CB -0.618 28.794 29.762 -0.584 0.000 1.395 25 H HN 0.503 nan 8.280 nan 0.000 0.530 26 T N -1.550 113.014 114.554 0.018 0.000 2.904 26 T HA -0.177 4.174 4.350 0.001 0.000 0.267 26 T C 1.988 176.908 174.700 0.366 0.000 1.059 26 T CA 1.475 63.713 62.100 0.230 0.000 1.137 26 T CB -0.442 68.512 68.868 0.144 0.000 0.879 26 T HN 0.499 nan 8.240 nan 0.000 0.467 27 H N 1.300 120.464 119.070 0.157 0.000 2.326 27 H HA 0.118 4.674 4.556 0.001 0.000 0.301 27 H C 2.571 178.007 175.328 0.181 0.000 1.081 27 H CA 1.677 57.821 56.048 0.159 0.000 1.334 27 H CB -0.227 29.564 29.762 0.048 0.000 1.385 27 H HN 0.221 nan 8.280 nan 0.000 0.504 28 R N 0.093 120.660 120.500 0.113 0.000 2.083 28 R HA -0.152 4.189 4.340 0.001 0.000 0.237 28 R C 2.214 178.564 176.300 0.084 0.000 1.137 28 R CA 1.872 58.016 56.100 0.073 0.000 0.951 28 R CB -1.471 28.928 30.300 0.164 0.000 0.851 28 R HN 0.458 nan 8.270 nan 0.000 0.434 29 F N -0.021 119.948 119.950 0.031 0.000 2.065 29 F HA -0.205 4.323 4.527 0.001 0.000 0.298 29 F C 1.714 177.436 175.800 -0.131 0.000 1.112 29 F CA 1.714 59.704 58.000 -0.017 0.000 1.212 29 F CB -0.673 38.358 39.000 0.053 0.000 0.975 29 F HN 0.048 nan 8.300 nan 0.000 0.476 30 F N 0.316 120.150 119.950 -0.194 0.000 2.234 30 F HA -0.180 4.348 4.527 0.001 0.000 0.299 30 F C 2.369 177.997 175.800 -0.286 0.000 1.087 30 F CA 0.823 58.620 58.000 -0.339 0.000 1.340 30 F CB -0.704 38.212 39.000 -0.140 0.000 1.031 30 F HN -0.023 nan 8.300 nan 0.000 0.500 31 I N -0.189 120.325 120.570 -0.093 0.000 2.163 31 I HA -0.302 3.869 4.170 0.001 0.000 0.243 31 I C 2.418 178.472 176.117 -0.105 0.000 1.085 31 I CA 1.584 62.814 61.300 -0.116 0.000 1.347 31 I CB -1.316 36.590 38.000 -0.156 0.000 1.044 31 I HN 0.174 nan 8.210 nan 0.000 0.408 32 L N -0.195 120.945 121.223 -0.139 0.000 2.046 32 L HA -0.186 4.154 4.340 0.001 0.000 0.208 32 L C 2.682 179.443 176.870 -0.182 0.000 1.077 32 L CA 0.813 55.571 54.840 -0.136 0.000 0.747 32 L CB -0.638 41.360 42.059 -0.101 0.000 0.896 32 L HN 0.022 nan 8.230 nan 0.000 0.432 33 V N -0.126 119.593 119.914 -0.326 0.000 2.252 33 V HA -0.319 3.802 4.120 0.001 0.000 0.249 33 V C 2.385 178.425 176.094 -0.088 0.000 1.056 33 V CA 1.699 63.841 62.300 -0.265 0.000 1.022 33 V CB -0.463 31.106 31.823 -0.424 0.000 0.641 33 V HN 0.276 nan 8.190 nan 0.000 0.445 34 L N -0.337 120.857 121.223 -0.049 0.000 2.201 34 L HA -0.105 4.236 4.340 0.001 0.000 0.212 34 L C 2.379 179.243 176.870 -0.010 0.000 1.105 34 L CA 1.558 56.399 54.840 0.000 0.000 0.775 34 L CB -0.940 41.128 42.059 0.014 0.000 0.913 34 L HN 0.420 nan 8.230 nan 0.000 0.440 35 E N -0.693 119.489 120.200 -0.031 0.000 2.107 35 E HA -0.161 4.189 4.350 0.001 0.000 0.191 35 E C 2.286 178.874 176.600 -0.020 0.000 0.982 35 E CA 1.018 57.402 56.400 -0.025 0.000 0.809 35 E CB -0.043 29.636 29.700 -0.035 0.000 0.756 35 E HN 0.460 nan 8.360 nan 0.000 0.459 36 I N 0.551 121.105 120.570 -0.027 0.000 2.233 36 I HA -0.118 4.053 4.170 0.001 0.000 0.243 36 I C 0.999 177.120 176.117 0.007 0.000 1.093 36 I CA 0.659 61.950 61.300 -0.015 0.000 1.380 36 I CB 0.254 38.239 38.000 -0.026 0.000 1.067 36 I HN -0.074 nan 8.210 nan 0.000 0.413 37 A N 0.178 123.010 122.820 0.019 0.000 2.855 37 A HA 0.450 4.771 4.320 0.001 0.000 0.313 37 A C -2.002 175.614 177.584 0.052 0.000 1.173 37 A CA -0.976 51.088 52.037 0.045 0.000 0.753 37 A CB 0.001 19.048 19.000 0.078 0.000 1.200 37 A HN -0.063 nan 8.150 nan 0.000 0.442 38 P HA -0.217 nan 4.420 nan 0.000 0.216 38 P C 1.656 178.985 177.300 0.049 0.000 1.150 38 P CA 2.098 65.221 63.100 0.037 0.000 0.843 38 P CB 0.229 31.943 31.700 0.023 0.000 0.787 39 A N 0.097 122.948 122.820 0.053 0.000 2.070 39 A HA -0.041 4.280 4.320 0.001 0.000 0.220 39 A C 2.268 179.896 177.584 0.074 0.000 1.159 39 A CA 1.641 53.711 52.037 0.055 0.000 0.656 39 A CB -1.402 17.630 19.000 0.054 0.000 0.800 39 A HN 0.225 nan 8.150 nan 0.000 0.453 40 A N -0.147 122.738 122.820 0.108 0.000 2.172 40 A HA -0.091 4.230 4.320 0.001 0.000 0.216 40 A C 1.969 179.659 177.584 0.176 0.000 1.154 40 A CA 1.612 53.732 52.037 0.138 0.000 0.701 40 A CB -0.440 18.687 19.000 0.212 0.000 0.789 40 A HN 0.603 nan 8.150 nan 0.000 0.465 41 K N 0.428 120.911 120.400 0.137 0.000 2.020 41 K HA -0.234 4.087 4.320 0.001 0.000 0.212 41 K C 1.123 177.759 176.600 0.060 0.000 1.050 41 K CA 1.885 58.248 56.287 0.126 0.000 0.929 41 K CB -0.350 32.184 32.500 0.056 0.000 0.714 41 K HN 0.489 nan 8.250 nan 0.000 0.443 42 D N 0.882 121.278 120.400 -0.007 0.000 2.228 42 D HA -0.198 4.442 4.640 0.001 0.000 0.203 42 D C 1.888 178.085 176.300 -0.172 0.000 0.988 42 D CA 1.104 55.062 54.000 -0.070 0.000 0.864 42 D CB -0.066 40.704 40.800 -0.050 0.000 0.928 42 D HN 0.360 nan 8.370 nan 0.000 0.469 43 L N -0.627 120.421 121.223 -0.291 0.000 2.313 43 L HA -0.012 4.329 4.340 0.001 0.000 0.214 43 L C 0.456 176.832 176.870 -0.824 0.000 1.119 43 L CA 0.313 54.794 54.840 -0.598 0.000 0.809 43 L CB -0.134 41.385 42.059 -0.901 0.000 0.933 43 L HN -0.142 nan 8.230 nan 0.000 0.449 44 F N -0.302 119.423 119.950 -0.375 0.000 2.404 44 F HA 0.149 4.677 4.527 0.001 0.000 0.354 44 F C 1.624 176.986 175.800 -0.731 0.000 1.122 44 F CA -0.570 56.993 58.000 -0.728 0.000 1.080 44 F CB 1.285 39.700 39.000 -0.975 0.000 1.131 44 F HN -0.108 nan 8.300 nan 0.000 0.471 45 S N 2.895 118.286 115.700 -0.515 0.000 2.374 45 S HA -0.308 4.162 4.470 0.001 0.000 0.227 45 S C 1.776 176.264 174.600 -0.187 0.000 1.037 45 S CA 1.612 59.649 58.200 -0.272 0.000 1.024 45 S CB -1.053 62.065 63.200 -0.138 0.000 0.861 45 S HN 0.643 nan 8.310 nan 0.000 0.456 46 F N 1.160 121.093 119.950 -0.028 0.000 2.699 46 F HA 0.382 4.910 4.527 0.001 0.000 0.298 46 F C 1.513 177.259 175.800 -0.090 0.000 1.154 46 F CA -0.215 57.749 58.000 -0.060 0.000 1.457 46 F CB -0.653 38.303 39.000 -0.073 0.000 1.106 46 F HN 0.137 nan 8.300 nan 0.000 0.585 47 L N 0.141 121.328 121.223 -0.061 0.000 2.435 47 L HA 0.177 4.518 4.340 0.001 0.000 0.195 47 L C 0.762 177.613 176.870 -0.032 0.000 1.072 47 L CA -0.246 54.576 54.840 -0.031 0.000 0.833 47 L CB -0.437 41.570 42.059 -0.087 0.000 1.081 47 L HN -0.170 nan 8.230 nan 0.000 0.485 48 K N 1.771 122.130 120.400 -0.067 0.000 2.440 48 K HA 0.200 4.520 4.320 0.001 0.000 0.275 48 K C 0.763 177.347 176.600 -0.027 0.000 1.082 48 K CA 0.855 57.113 56.287 -0.049 0.000 1.135 48 K CB -0.279 32.178 32.500 -0.071 0.000 0.864 48 K HN 0.434 nan 8.250 nan 0.000 0.479 49 G N 1.600 110.391 108.800 -0.014 0.000 2.192 49 G HA2 -0.229 3.732 3.960 0.001 0.000 0.193 49 G HA3 -0.229 3.732 3.960 0.001 0.000 0.193 49 G C 0.120 175.021 174.900 0.003 0.000 0.999 49 G CA -0.041 45.056 45.100 -0.006 0.000 0.659 49 G HN 0.783 nan 8.290 nan 0.000 0.503 50 T N -1.805 112.753 114.554 0.006 0.000 2.950 50 T HA 0.765 5.116 4.350 0.001 0.000 0.288 50 T C 1.490 176.198 174.700 0.012 0.000 1.035 50 T CA 0.777 62.884 62.100 0.013 0.000 1.028 50 T CB 1.887 70.767 68.868 0.021 0.000 1.109 50 T HN 0.848 nan 8.240 nan 0.000 0.514 51 S N 1.066 116.775 115.700 0.016 0.000 2.384 51 S HA 0.202 4.673 4.470 0.001 0.000 0.217 51 S C 0.257 174.871 174.600 0.022 0.000 1.041 51 S CA -0.136 58.074 58.200 0.016 0.000 0.948 51 S CB -0.552 62.656 63.200 0.015 0.000 0.872 51 S HN 0.843 nan 8.310 nan 0.000 0.512 52 E N 0.801 121.020 120.200 0.032 0.000 2.249 52 E HA 0.620 4.970 4.350 0.001 0.000 0.263 52 E C -1.327 175.310 176.600 0.061 0.000 0.950 52 E CA -0.962 55.467 56.400 0.049 0.000 0.827 52 E CB 1.516 31.257 29.700 0.067 0.000 1.220 52 E HN 0.047 nan 8.360 nan 0.000 0.411 53 V N 3.608 123.566 119.914 0.073 0.000 2.485 53 V HA 0.096 4.217 4.120 0.001 0.000 0.287 53 V C -1.929 174.277 176.094 0.186 0.000 1.022 53 V CA -1.202 61.143 62.300 0.074 0.000 1.067 53 V CB -0.294 31.514 31.823 -0.024 0.000 0.967 53 V HN 0.589 nan 8.190 nan 0.000 0.479 54 P HA 0.041 nan 4.420 nan 0.000 0.266 54 P C 0.175 177.564 177.300 0.149 0.000 1.193 54 P CA 0.152 63.309 63.100 0.095 0.000 0.770 54 P CB 0.565 32.289 31.700 0.040 0.000 0.836 55 Q N 1.236 121.040 119.800 0.007 0.000 2.391 55 Q HA 0.073 4.413 4.340 0.001 0.000 0.211 55 Q C 0.031 175.980 176.000 -0.085 0.000 0.908 55 Q CA 0.819 56.544 55.803 -0.130 0.000 0.920 55 Q CB 0.040 28.593 28.738 -0.310 0.000 1.056 55 Q HN 0.567 nan 8.270 nan 0.000 0.523 56 N N 1.364 120.029 118.700 -0.059 0.000 2.610 56 N HA 0.080 4.820 4.740 0.001 0.000 0.307 56 N C -1.177 174.305 175.510 -0.047 0.000 1.813 56 N CA -0.143 52.871 53.050 -0.060 0.000 0.901 56 N CB 0.565 39.014 38.487 -0.064 0.000 1.354 56 N HN 0.020 nan 8.380 nan 0.000 0.491 57 N N 1.608 120.277 118.700 -0.051 0.000 2.437 57 N HA 0.212 4.952 4.740 0.001 0.000 0.259 57 N C -1.820 173.637 175.510 -0.088 0.000 0.983 57 N CA -1.935 51.076 53.050 -0.064 0.000 0.937 57 N CB 1.647 40.091 38.487 -0.071 0.000 1.122 57 N HN 0.069 nan 8.380 nan 0.000 0.499 58 P HA -0.035 nan 4.420 nan 0.000 0.226 58 P C 0.447 177.706 177.300 -0.068 0.000 1.153 58 P CA 1.060 64.130 63.100 -0.050 0.000 0.777 58 P CB 0.690 32.377 31.700 -0.021 0.000 0.794 59 E N -0.184 119.949 120.200 -0.111 0.000 2.076 59 E HA -0.052 4.299 4.350 0.001 0.000 0.190 59 E C 2.148 178.456 176.600 -0.486 0.000 0.979 59 E CA 0.314 56.634 56.400 -0.134 0.000 0.807 59 E CB -0.560 29.144 29.700 0.008 0.000 0.761 59 E HN 0.159 nan 8.360 nan 0.000 0.454 60 L N 1.407 122.131 121.223 -0.832 0.000 2.012 60 L HA -0.304 4.037 4.340 0.001 0.000 0.210 60 L C 2.432 179.162 176.870 -0.233 0.000 1.073 60 L CA 1.656 55.860 54.840 -1.060 0.000 0.748 60 L CB -0.114 41.526 42.059 -0.698 0.000 0.891 60 L HN 0.130 nan 8.230 nan 0.000 0.431 61 Q N -0.507 119.229 119.800 -0.107 0.000 2.030 61 Q HA -0.262 4.078 4.340 0.001 0.000 0.204 61 Q C 2.307 178.343 176.000 0.061 0.000 0.986 61 Q CA 1.932 57.736 55.803 0.001 0.000 0.843 61 Q CB -0.414 28.304 28.738 -0.034 0.000 0.904 61 Q HN 0.736 nan 8.270 nan 0.000 0.420 62 A N 0.365 123.218 122.820 0.055 0.000 1.902 62 A HA -0.265 4.056 4.320 0.001 0.000 0.217 62 A C 1.810 179.507 177.584 0.188 0.000 1.181 62 A CA 1.982 54.086 52.037 0.112 0.000 0.623 62 A CB -0.852 18.207 19.000 0.099 0.000 0.818 62 A HN 0.509 nan 8.150 nan 0.000 0.443 63 H N -0.153 119.006 119.070 0.148 0.000 2.270 63 H HA 0.055 4.612 4.556 0.001 0.000 0.299 63 H C 2.165 177.691 175.328 0.330 0.000 1.077 63 H CA 2.206 58.427 56.048 0.289 0.000 1.294 63 H CB -0.330 29.702 29.762 0.450 0.000 1.371 63 H HN 0.361 nan 8.280 nan 0.000 0.491 64 A N 0.083 123.079 122.820 0.294 0.000 1.972 64 A HA -0.037 4.284 4.320 0.001 0.000 0.219 64 A C 2.647 180.374 177.584 0.238 0.000 1.169 64 A CA 1.395 53.555 52.037 0.204 0.000 0.635 64 A CB -1.376 17.849 19.000 0.374 0.000 0.810 64 A HN 0.644 nan 8.150 nan 0.000 0.446 65 G N -0.056 108.896 108.800 0.253 0.000 2.421 65 G HA2 -0.248 3.713 3.960 0.001 0.000 0.216 65 G HA3 -0.248 3.713 3.960 0.001 0.000 0.216 65 G C 1.679 176.778 174.900 0.331 0.000 1.171 65 G CA 1.190 46.489 45.100 0.333 0.000 0.775 65 G HN 0.572 nan 8.290 nan 0.000 0.543 66 K N -0.101 120.423 120.400 0.207 0.000 2.057 66 K HA 0.010 4.331 4.320 0.001 0.000 0.207 66 K C 2.589 179.256 176.600 0.113 0.000 1.049 66 K CA 1.023 57.402 56.287 0.154 0.000 0.931 66 K CB -0.370 32.194 32.500 0.108 0.000 0.714 66 K HN 0.190 nan 8.250 nan 0.000 0.440 67 V N 0.786 120.720 119.914 0.034 0.000 2.255 67 V HA -0.249 3.872 4.120 0.001 0.000 0.247 67 V C 2.000 178.097 176.094 0.005 0.000 1.051 67 V CA 1.811 64.094 62.300 -0.028 0.000 1.018 67 V CB -0.522 31.212 31.823 -0.150 0.000 0.641 67 V HN 0.159 nan 8.190 nan 0.000 0.445 68 F N 0.458 120.356 119.950 -0.087 0.000 2.134 68 F HA -0.142 4.386 4.527 0.001 0.000 0.299 68 F C 2.406 178.333 175.800 0.211 0.000 1.097 68 F CA 2.047 60.037 58.000 -0.016 0.000 1.264 68 F CB -0.474 38.260 39.000 -0.442 0.000 1.001 68 F HN 0.050 nan 8.300 nan 0.000 0.479 69 K N 0.503 121.146 120.400 0.406 0.000 2.097 69 K HA -0.113 4.208 4.320 0.001 0.000 0.205 69 K C 1.924 178.519 176.600 -0.009 0.000 1.050 69 K CA 1.056 57.446 56.287 0.172 0.000 0.938 69 K CB -0.255 32.383 32.500 0.231 0.000 0.718 69 K HN 0.241 nan 8.250 nan 0.000 0.442 70 L N -0.090 121.141 121.223 0.014 0.000 2.056 70 L HA -0.141 4.199 4.340 0.001 0.000 0.207 70 L C 2.191 179.008 176.870 -0.088 0.000 1.078 70 L CA 0.685 55.490 54.840 -0.058 0.000 0.749 70 L CB -0.283 41.760 42.059 -0.026 0.000 0.901 70 L HN 0.016 nan 8.230 nan 0.000 0.433 71 V N -0.807 119.097 119.914 -0.016 0.000 2.427 71 V HA -0.311 3.809 4.120 0.001 0.000 0.248 71 V C 2.247 178.250 176.094 -0.151 0.000 1.051 71 V CA 1.739 64.022 62.300 -0.028 0.000 1.048 71 V CB -0.724 31.190 31.823 0.151 0.000 0.666 71 V HN 0.461 nan 8.190 nan 0.000 0.456 72 Y N 1.884 122.015 120.300 -0.282 0.000 2.145 72 Y HA -0.231 4.320 4.550 0.001 0.000 0.286 72 Y C 2.361 178.027 175.900 -0.391 0.000 1.145 72 Y CA 1.996 59.816 58.100 -0.466 0.000 1.148 72 Y CB -0.501 37.589 38.460 -0.617 0.000 0.981 72 Y HN 0.386 nan 8.280 nan 0.000 0.507 73 E N 0.217 119.903 120.200 -0.857 0.000 2.204 73 E HA -0.104 4.247 4.350 0.001 0.000 0.194 73 E C 2.336 178.663 176.600 -0.456 0.000 0.989 73 E CA 0.762 56.686 56.400 -0.793 0.000 0.824 73 E CB -0.247 29.125 29.700 -0.547 0.000 0.756 73 E HN 0.601 nan 8.360 nan 0.000 0.477 74 A N 1.559 124.182 122.820 -0.329 0.000 1.898 74 A HA -0.072 4.249 4.320 0.001 0.000 0.216 74 A C 2.402 179.844 177.584 -0.236 0.000 1.181 74 A CA 1.480 53.376 52.037 -0.234 0.000 0.620 74 A CB -0.543 18.349 19.000 -0.180 0.000 0.819 74 A HN 0.287 nan 8.150 nan 0.000 0.442 75 A N 0.234 122.886 122.820 -0.280 0.000 1.877 75 A HA -0.092 4.229 4.320 0.001 0.000 0.216 75 A C 2.012 179.459 177.584 -0.227 0.000 1.186 75 A CA 1.687 53.571 52.037 -0.254 0.000 0.620 75 A CB -0.515 18.297 19.000 -0.314 0.000 0.822 75 A HN 0.419 nan 8.150 nan 0.000 0.443 76 I N -0.307 120.094 120.570 -0.282 0.000 2.179 76 I HA -0.252 3.919 4.170 0.001 0.000 0.242 76 I C 2.633 178.642 176.117 -0.181 0.000 1.088 76 I CA 1.903 63.067 61.300 -0.228 0.000 1.357 76 I CB -1.567 36.248 38.000 -0.309 0.000 1.051 76 I HN 0.541 nan 8.210 nan 0.000 0.409 77 Q N 0.830 120.509 119.800 -0.202 0.000 2.096 77 Q HA -0.181 4.160 4.340 0.001 0.000 0.204 77 Q C 2.467 178.395 176.000 -0.121 0.000 0.982 77 Q CA 1.447 57.159 55.803 -0.152 0.000 0.850 77 Q CB -0.002 28.642 28.738 -0.157 0.000 0.901 77 Q HN 0.465 nan 8.270 nan 0.000 0.422 78 L N 0.504 121.653 121.223 -0.123 0.000 2.046 78 L HA -0.193 4.148 4.340 0.001 0.000 0.208 78 L C 2.705 179.525 176.870 -0.083 0.000 1.077 78 L CA 1.285 56.067 54.840 -0.097 0.000 0.747 78 L CB -0.526 41.474 42.059 -0.099 0.000 0.896 78 L HN 0.403 nan 8.230 nan 0.000 0.432 79 E N 0.225 120.370 120.200 -0.091 0.000 2.047 79 E HA -0.175 4.176 4.350 0.001 0.000 0.191 79 E C 2.172 178.733 176.600 -0.064 0.000 0.987 79 E CA 1.591 57.946 56.400 -0.074 0.000 0.799 79 E CB 0.092 29.747 29.700 -0.075 0.000 0.752 79 E HN 0.277 nan 8.360 nan 0.000 0.449 80 V N 0.786 120.657 119.914 -0.072 0.000 2.323 80 V HA -0.192 3.929 4.120 0.001 0.000 0.244 80 V C 2.617 178.678 176.094 -0.055 0.000 1.041 80 V CA 2.345 64.608 62.300 -0.061 0.000 1.025 80 V CB -0.567 31.214 31.823 -0.070 0.000 0.656 80 V HN 0.535 nan 8.190 nan 0.000 0.451 81 T N -3.984 110.533 114.554 -0.061 0.000 2.990 81 T HA 0.350 4.700 4.350 0.001 0.000 0.249 81 T C 1.552 176.221 174.700 -0.051 0.000 1.039 81 T CA 1.159 63.227 62.100 -0.054 0.000 1.036 81 T CB 0.994 69.826 68.868 -0.059 0.000 0.994 81 T HN 0.949 nan 8.240 nan 0.000 0.489 82 G N 0.950 109.717 108.800 -0.055 0.000 2.176 82 G HA2 -0.178 3.783 3.960 0.001 0.000 0.253 82 G HA3 -0.178 3.783 3.960 0.001 0.000 0.253 82 G C 0.197 175.064 174.900 -0.054 0.000 0.979 82 G CA 0.552 45.621 45.100 -0.051 0.000 0.641 82 G HN 1.682 nan 8.290 nan 0.000 0.530 83 V N -3.471 116.406 119.914 -0.061 0.000 3.182 83 V HA 0.893 5.014 4.120 0.001 0.000 0.308 83 V C 0.028 176.076 176.094 -0.077 0.000 1.240 83 V CA -1.104 61.158 62.300 -0.063 0.000 1.063 83 V CB 2.099 33.889 31.823 -0.055 0.000 1.076 83 V HN 0.627 nan 8.190 nan 0.000 0.446 84 V N 1.707 121.573 119.914 -0.080 0.000 2.350 84 V HA 0.443 4.564 4.120 0.001 0.000 0.276 84 V C 0.092 176.139 176.094 -0.077 0.000 1.028 84 V CA -0.414 61.832 62.300 -0.090 0.000 0.860 84 V CB 1.216 32.979 31.823 -0.100 0.000 0.990 84 V HN 0.714 nan 8.190 nan 0.000 0.453 85 V N 4.842 124.711 119.914 -0.075 0.000 2.498 85 V HA 0.250 4.371 4.120 0.001 0.000 0.279 85 V C 0.810 176.870 176.094 -0.057 0.000 1.048 85 V CA -0.271 61.992 62.300 -0.061 0.000 0.967 85 V CB 1.517 33.306 31.823 -0.057 0.000 0.988 85 V HN 0.966 nan 8.190 nan 0.000 0.473 86 T N 4.877 119.403 114.554 -0.048 0.000 2.856 86 T HA 0.391 4.742 4.350 0.001 0.000 0.306 86 T C -0.163 174.517 174.700 -0.032 0.000 1.062 86 T CA -0.299 61.777 62.100 -0.040 0.000 1.083 86 T CB 0.710 69.559 68.868 -0.033 0.000 0.984 86 T HN 1.006 nan 8.240 nan 0.000 0.542 87 D N -0.987 119.399 120.400 -0.023 0.000 2.946 87 D HA 0.440 5.080 4.640 0.001 0.000 0.337 87 D C 0.930 177.227 176.300 -0.005 0.000 1.332 87 D CA -0.318 53.672 54.000 -0.017 0.000 0.935 87 D CB 0.547 41.333 40.800 -0.023 0.000 1.440 87 D HN 0.459 nan 8.370 nan 0.000 0.540 88 A N -0.161 122.659 122.820 -0.001 0.000 1.873 88 A HA -0.036 4.285 4.320 0.001 0.000 0.215 88 A C 1.987 179.582 177.584 0.019 0.000 1.186 88 A CA 2.647 54.690 52.037 0.009 0.000 0.616 88 A CB -1.411 17.595 19.000 0.010 0.000 0.823 88 A HN 0.626 nan 8.150 nan 0.000 0.442 89 T N 0.657 115.221 114.554 0.017 0.000 2.699 89 T HA -0.135 4.216 4.350 0.001 0.000 0.268 89 T C 1.734 176.457 174.700 0.038 0.000 1.036 89 T CA 1.628 63.746 62.100 0.029 0.000 1.147 89 T CB -0.379 68.501 68.868 0.020 0.000 0.862 89 T HN 0.356 nan 8.240 nan 0.000 0.446 90 L N 0.267 121.502 121.223 0.020 0.000 2.240 90 L HA 0.023 4.364 4.340 0.001 0.000 0.211 90 L C 2.503 179.393 176.870 0.033 0.000 1.106 90 L CA 0.961 55.815 54.840 0.023 0.000 0.793 90 L CB -0.335 41.718 42.059 -0.010 0.000 0.927 90 L HN 0.290 nan 8.230 nan 0.000 0.446 91 K N -0.369 120.047 120.400 0.027 0.000 2.137 91 K HA -0.093 4.227 4.320 0.001 0.000 0.202 91 K C 1.675 178.306 176.600 0.051 0.000 1.052 91 K CA 0.976 57.282 56.287 0.031 0.000 0.961 91 K CB -0.260 32.252 32.500 0.020 0.000 0.741 91 K HN 0.112 nan 8.250 nan 0.000 0.452 92 N N 2.352 121.083 118.700 0.053 0.000 2.069 92 N HA -0.177 4.563 4.740 0.001 0.000 0.191 92 N C 1.731 177.299 175.510 0.096 0.000 1.031 92 N CA 1.074 54.162 53.050 0.064 0.000 0.852 92 N CB -0.299 38.223 38.487 0.059 0.000 1.018 92 N HN 0.128 nan 8.380 nan 0.000 0.423 93 L N -0.348 120.949 121.223 0.124 0.000 2.043 93 L HA -0.142 4.199 4.340 0.001 0.000 0.212 93 L C 2.106 179.147 176.870 0.285 0.000 1.075 93 L CA 1.844 56.813 54.840 0.215 0.000 0.752 93 L CB -0.949 41.222 42.059 0.187 0.000 0.891 93 L HN 0.399 nan 8.230 nan 0.000 0.432 94 G N -1.625 107.277 108.800 0.169 0.000 2.418 94 G HA2 -0.328 3.633 3.960 0.001 0.000 0.217 94 G HA3 -0.328 3.633 3.960 0.001 0.000 0.217 94 G C 1.716 176.709 174.900 0.154 0.000 1.158 94 G CA 0.915 46.104 45.100 0.148 0.000 0.771 94 G HN 0.466 nan 8.290 nan 0.000 0.545 95 S N -0.053 115.714 115.700 0.113 0.000 2.355 95 S HA -0.138 4.333 4.470 0.001 0.000 0.222 95 S C 2.620 177.266 174.600 0.077 0.000 1.031 95 S CA 1.963 60.212 58.200 0.082 0.000 0.993 95 S CB -0.544 62.690 63.200 0.057 0.000 0.859 95 S HN 0.608 nan 8.310 nan 0.000 0.453 96 V N 0.950 120.909 119.914 0.075 0.000 2.407 96 V HA -0.152 3.969 4.120 0.001 0.000 0.248 96 V C 2.009 178.062 176.094 -0.068 0.000 1.055 96 V CA 2.649 64.948 62.300 -0.002 0.000 1.049 96 V CB -1.343 30.469 31.823 -0.019 0.000 0.662 96 V HN 0.651 nan 8.190 nan 0.000 0.455 97 H N -0.109 118.998 119.070 0.062 0.000 2.353 97 H HA -0.029 4.528 4.556 0.001 0.000 0.300 97 H C 2.340 177.694 175.328 0.044 0.000 1.090 97 H CA 2.135 58.216 56.048 0.055 0.000 1.327 97 H CB -0.388 29.445 29.762 0.117 0.000 1.383 97 H HN 0.372 nan 8.280 nan 0.000 0.508 98 V N -0.116 119.894 119.914 0.161 0.000 2.343 98 V HA -0.273 3.848 4.120 0.001 0.000 0.247 98 V C 2.241 178.360 176.094 0.041 0.000 1.051 98 V CA 2.090 64.449 62.300 0.099 0.000 1.036 98 V CB -0.479 31.397 31.823 0.089 0.000 0.654 98 V HN 0.436 nan 8.190 nan 0.000 0.451 99 S N -0.535 115.173 115.700 0.014 0.000 2.382 99 S HA -0.164 4.306 4.470 0.001 0.000 0.228 99 S C 1.907 176.477 174.600 -0.050 0.000 1.027 99 S CA 1.120 59.310 58.200 -0.016 0.000 0.991 99 S CB -0.231 62.954 63.200 -0.025 0.000 0.823 99 S HN 0.465 nan 8.310 nan 0.000 0.469 100 K N 0.389 120.736 120.400 -0.088 0.000 2.418 100 K HA 0.148 4.469 4.320 0.001 0.000 0.195 100 K C 1.290 177.806 176.600 -0.140 0.000 1.035 100 K CA 0.674 56.867 56.287 -0.157 0.000 1.003 100 K CB -0.302 32.043 32.500 -0.258 0.000 0.793 100 K HN 0.482 nan 8.250 nan 0.000 0.494 101 G N 1.381 110.145 108.800 -0.060 0.000 2.142 101 G HA2 -0.215 3.745 3.960 0.001 0.000 0.225 101 G HA3 -0.215 3.745 3.960 0.001 0.000 0.225 101 G C 0.019 174.944 174.900 0.043 0.000 1.015 101 G CA 0.098 45.195 45.100 -0.006 0.000 0.716 101 G HN 0.081 nan 8.290 nan 0.000 0.508 102 V N 0.451 120.394 119.914 0.048 0.000 2.555 102 V HA 0.665 4.786 4.120 0.001 0.000 0.286 102 V C 0.897 177.191 176.094 0.333 0.000 1.044 102 V CA 0.343 62.731 62.300 0.148 0.000 1.026 102 V CB 1.104 33.060 31.823 0.222 0.000 0.981 102 V HN 1.161 nan 8.190 nan 0.000 0.480 103 A N 3.115 126.256 122.820 0.535 0.000 2.346 103 A HA 0.600 4.920 4.320 0.001 0.000 0.313 103 A C 0.760 178.571 177.584 0.378 0.000 1.140 103 A CA -0.545 51.681 52.037 0.314 0.000 0.826 103 A CB 0.823 19.891 19.000 0.114 0.000 1.332 103 A HN 0.714 nan 8.150 nan 0.000 0.457 104 D N 0.657 121.221 120.400 0.273 0.000 2.123 104 D HA -0.113 4.528 4.640 0.001 0.000 0.196 104 D C 1.985 178.474 176.300 0.316 0.000 0.992 104 D CA 2.085 56.265 54.000 0.299 0.000 0.833 104 D CB -0.298 40.561 40.800 0.098 0.000 0.954 104 D HN 0.616 nan 8.370 nan 0.000 0.455 105 A N -0.247 122.648 122.820 0.125 0.000 2.216 105 A HA -0.160 4.161 4.320 0.001 0.000 0.214 105 A C 1.512 179.117 177.584 0.035 0.000 1.160 105 A CA 1.085 53.150 52.037 0.047 0.000 0.725 105 A CB -0.810 18.161 19.000 -0.049 0.000 0.784 105 A HN 0.362 nan 8.150 nan 0.000 0.472 106 H N -2.570 116.599 119.070 0.165 0.000 2.512 106 H HA 0.085 4.641 4.556 0.001 0.000 0.279 106 H C 1.381 176.755 175.328 0.077 0.000 0.999 106 H CA 1.097 57.192 56.048 0.078 0.000 1.283 106 H CB -0.082 29.672 29.762 -0.013 0.000 1.421 106 H HN 0.565 nan 8.280 nan 0.000 0.554 107 F N 0.685 120.780 119.950 0.242 0.000 2.126 107 F HA -0.095 4.433 4.527 0.001 0.000 0.299 107 F C -0.569 175.380 175.800 0.249 0.000 1.096 107 F CA 0.853 59.018 58.000 0.276 0.000 1.255 107 F CB -1.239 37.895 39.000 0.224 0.000 0.997 107 F HN 0.174 nan 8.300 nan 0.000 0.479 108 P HA -0.140 nan 4.420 nan 0.000 0.218 108 P C 1.865 179.204 177.300 0.064 0.000 1.148 108 P CA 1.218 64.406 63.100 0.146 0.000 0.822 108 P CB -0.021 31.748 31.700 0.116 0.000 0.784 109 V N -0.479 119.490 119.914 0.091 0.000 2.255 109 V HA -0.207 3.914 4.120 0.001 0.000 0.247 109 V C 2.393 178.488 176.094 0.002 0.000 1.051 109 V CA 1.904 64.235 62.300 0.052 0.000 1.018 109 V CB -1.241 30.644 31.823 0.103 0.000 0.641 109 V HN -0.022 nan 8.190 nan 0.000 0.445 110 V N -0.242 119.698 119.914 0.043 0.000 2.548 110 V HA -0.219 3.902 4.120 0.001 0.000 0.249 110 V C 2.387 178.408 176.094 -0.123 0.000 1.055 110 V CA 2.052 64.388 62.300 0.060 0.000 1.065 110 V CB -0.619 31.331 31.823 0.212 0.000 0.681 110 V HN 0.558 nan 8.190 nan 0.000 0.462 111 K N 0.091 120.265 120.400 -0.376 0.000 2.002 111 K HA -0.213 4.108 4.320 0.001 0.000 0.209 111 K C 2.183 178.581 176.600 -0.337 0.000 1.048 111 K CA 1.672 57.480 56.287 -0.798 0.000 0.930 111 K CB -0.087 31.962 32.500 -0.752 0.000 0.714 111 K HN 0.345 nan 8.250 nan 0.000 0.438 112 E N 0.264 120.363 120.200 -0.168 0.000 2.110 112 E HA -0.153 4.198 4.350 0.001 0.000 0.193 112 E C 1.905 178.457 176.600 -0.080 0.000 0.988 112 E CA 1.129 57.471 56.400 -0.098 0.000 0.804 112 E CB -0.227 29.439 29.700 -0.057 0.000 0.745 112 E HN 0.449 nan 8.360 nan 0.000 0.458 113 A N 1.135 123.910 122.820 -0.076 0.000 1.930 113 A HA -0.115 4.206 4.320 0.001 0.000 0.217 113 A C 2.313 179.965 177.584 0.114 0.000 1.175 113 A CA 0.885 52.899 52.037 -0.039 0.000 0.627 113 A CB -0.523 18.349 19.000 -0.214 0.000 0.815 113 A HN 0.156 nan 8.150 nan 0.000 0.443 114 I N -0.395 120.206 120.570 0.052 0.000 2.202 114 I HA -0.237 3.934 4.170 0.001 0.000 0.242 114 I C 2.354 178.388 176.117 -0.138 0.000 1.091 114 I CA 1.102 62.338 61.300 -0.107 0.000 1.368 114 I CB -0.349 37.395 38.000 -0.427 0.000 1.058 114 I HN 0.296 nan 8.210 nan 0.000 0.410 115 L N 0.473 121.624 121.223 -0.119 0.000 2.046 115 L HA -0.209 4.132 4.340 0.001 0.000 0.208 115 L C 2.518 179.356 176.870 -0.054 0.000 1.077 115 L CA 1.497 56.298 54.840 -0.066 0.000 0.747 115 L CB -0.559 41.500 42.059 -0.001 0.000 0.896 115 L HN 0.195 nan 8.230 nan 0.000 0.432 116 K N -0.718 119.650 120.400 -0.052 0.000 2.148 116 K HA -0.093 4.228 4.320 0.001 0.000 0.204 116 K C 2.081 178.657 176.600 -0.039 0.000 1.050 116 K CA 1.534 57.782 56.287 -0.066 0.000 0.942 116 K CB -0.183 32.283 32.500 -0.057 0.000 0.724 116 K HN 0.270 nan 8.250 nan 0.000 0.446 117 T N 1.866 116.436 114.554 0.026 0.000 2.701 117 T HA -0.076 4.275 4.350 0.001 0.000 0.263 117 T C 1.817 176.491 174.700 -0.043 0.000 1.040 117 T CA 0.854 62.997 62.100 0.071 0.000 1.147 117 T CB -0.048 68.993 68.868 0.289 0.000 0.865 117 T HN 0.027 nan 8.240 nan 0.000 0.426 118 I N 1.495 121.994 120.570 -0.118 0.000 2.226 118 I HA -0.111 4.059 4.170 0.001 0.000 0.245 118 I C 2.408 178.495 176.117 -0.050 0.000 1.100 118 I CA 1.378 62.556 61.300 -0.203 0.000 1.374 118 I CB -0.979 36.685 38.000 -0.560 0.000 1.057 118 I HN 0.274 nan 8.210 nan 0.000 0.413 119 K N 1.035 121.406 120.400 -0.047 0.000 2.032 119 K HA -0.213 4.108 4.320 0.001 0.000 0.209 119 K C 1.936 178.472 176.600 -0.107 0.000 1.048 119 K CA 1.649 57.850 56.287 -0.143 0.000 0.927 119 K CB 0.047 32.269 32.500 -0.462 0.000 0.712 119 K HN 0.381 nan 8.250 nan 0.000 0.441 120 E N -0.026 120.116 120.200 -0.097 0.000 2.106 120 E HA -0.149 4.202 4.350 0.001 0.000 0.192 120 E C 2.044 178.605 176.600 -0.064 0.000 0.984 120 E CA 1.134 57.495 56.400 -0.064 0.000 0.806 120 E CB 0.055 29.735 29.700 -0.034 0.000 0.750 120 E HN 0.088 nan 8.360 nan 0.000 0.458 121 V N 1.454 121.289 119.914 -0.133 0.000 2.261 121 V HA -0.228 3.893 4.120 0.001 0.000 0.246 121 V C 2.550 178.595 176.094 -0.081 0.000 1.047 121 V CA 1.933 64.089 62.300 -0.240 0.000 1.015 121 V CB -0.412 31.178 31.823 -0.389 0.000 0.642 121 V HN 0.307 nan 8.190 nan 0.000 0.446 122 V N -1.548 118.363 119.914 -0.005 0.000 2.871 122 V HA 0.358 4.478 4.120 0.001 0.000 0.256 122 V C 1.476 177.618 176.094 0.081 0.000 1.082 122 V CA 1.032 63.372 62.300 0.067 0.000 1.105 122 V CB -1.021 30.885 31.823 0.139 0.000 0.713 122 V HN 0.756 nan 8.190 nan 0.000 0.473 123 G N 0.825 109.661 108.800 0.061 0.000 2.611 123 G HA2 -0.293 3.667 3.960 0.001 0.000 0.301 123 G HA3 -0.293 3.667 3.960 0.001 0.000 0.301 123 G C 1.203 176.165 174.900 0.104 0.000 1.233 123 G CA 1.165 46.297 45.100 0.053 0.000 0.993 123 G HN 1.623 nan 8.290 nan 0.000 0.553 124 A N -0.236 122.635 122.820 0.084 0.000 2.125 124 A HA 0.044 4.365 4.320 0.001 0.000 0.219 124 A C 2.117 179.778 177.584 0.128 0.000 1.156 124 A CA 2.322 54.419 52.037 0.100 0.000 0.671 124 A CB -0.415 18.625 19.000 0.065 0.000 0.794 124 A HN 0.672 nan 8.150 nan 0.000 0.459 125 K N -1.874 118.602 120.400 0.125 0.000 2.555 125 K HA -0.081 4.240 4.320 0.001 0.000 0.193 125 K C 0.220 176.910 176.600 0.151 0.000 1.032 125 K CA -0.052 56.303 56.287 0.113 0.000 1.004 125 K CB -0.050 32.502 32.500 0.087 0.000 0.804 125 K HN 0.666 nan 8.250 nan 0.000 0.496 126 W N 2.600 123.915 121.300 0.024 0.000 2.193 126 W HA -0.062 4.599 4.660 0.001 0.000 0.338 126 W C 0.225 176.766 176.519 0.035 0.000 1.310 126 W CA 0.608 57.971 57.345 0.031 0.000 1.243 126 W CB 0.587 30.057 29.460 0.016 0.000 1.165 126 W HN -0.037 nan 8.180 nan 0.000 0.566 127 S N 2.701 117.895 115.700 -0.843 0.000 2.618 127 S HA 0.320 4.791 4.470 0.001 0.000 0.277 127 S C 0.225 174.050 174.600 -1.292 0.000 1.138 127 S CA -0.872 56.861 58.200 -0.779 0.000 0.844 127 S CB 1.974 64.960 63.200 -0.357 0.000 1.127 127 S HN 0.679 nan 8.310 nan 0.000 0.474 128 E N 0.648 120.413 120.200 -0.725 0.000 2.106 128 E HA -0.175 4.176 4.350 0.001 0.000 0.192 128 E C 1.577 177.987 176.600 -0.316 0.000 0.984 128 E CA 1.334 57.460 56.400 -0.456 0.000 0.806 128 E CB -0.106 29.494 29.700 -0.166 0.000 0.750 128 E HN 0.837 nan 8.360 nan 0.000 0.458 129 E N 0.983 121.034 120.200 -0.250 0.000 2.110 129 E HA -0.198 4.153 4.350 0.001 0.000 0.193 129 E C 2.054 178.576 176.600 -0.131 0.000 0.988 129 E CA 0.621 56.932 56.400 -0.147 0.000 0.804 129 E CB -0.066 29.569 29.700 -0.108 0.000 0.745 129 E HN 0.119 nan 8.360 nan 0.000 0.458 130 L N 1.200 122.302 121.223 -0.202 0.000 1.994 130 L HA -0.189 4.152 4.340 0.001 0.000 0.208 130 L C 2.108 179.024 176.870 0.076 0.000 1.071 130 L CA 2.144 56.948 54.840 -0.060 0.000 0.745 130 L CB -0.845 41.137 42.059 -0.127 0.000 0.892 130 L HN 0.252 nan 8.230 nan 0.000 0.431 131 N N -0.769 117.890 118.700 -0.068 0.000 2.043 131 N HA -0.261 4.479 4.740 0.001 0.000 0.193 131 N C 2.007 177.606 175.510 0.147 0.000 1.037 131 N CA 2.005 55.144 53.050 0.148 0.000 0.851 131 N CB -0.127 38.487 38.487 0.213 0.000 1.027 131 N HN 0.631 nan 8.380 nan 0.000 0.422 132 S N 0.243 115.975 115.700 0.054 0.000 2.399 132 S HA -0.031 4.440 4.470 0.001 0.000 0.231 132 S C 2.153 176.784 174.600 0.052 0.000 1.022 132 S CA 1.118 59.349 58.200 0.051 0.000 0.983 132 S CB -0.315 62.891 63.200 0.009 0.000 0.803 132 S HN 0.436 nan 8.310 nan 0.000 0.480 133 A N 0.778 123.619 122.820 0.035 0.000 1.855 133 A HA 0.043 4.363 4.320 0.001 0.000 0.215 133 A C 1.899 179.460 177.584 -0.038 0.000 1.191 133 A CA 1.257 53.277 52.037 -0.028 0.000 0.613 133 A CB -1.448 17.509 19.000 -0.072 0.000 0.829 133 A HN 0.749 nan 8.150 nan 0.000 0.442 134 W N 0.398 121.725 121.300 0.043 0.000 2.363 134 W HA -0.109 4.551 4.660 0.001 0.000 0.296 134 W C 2.687 179.253 176.519 0.079 0.000 1.212 134 W CA 1.950 59.334 57.345 0.065 0.000 1.260 134 W CB -0.701 28.800 29.460 0.069 0.000 1.131 134 W HN 0.261 nan 8.180 nan 0.000 0.530 135 T N 0.836 115.548 114.554 0.264 0.000 2.652 135 T HA -0.237 4.114 4.350 0.001 0.000 0.267 135 T C 1.725 176.522 174.700 0.162 0.000 1.039 135 T CA 1.865 64.080 62.100 0.190 0.000 1.153 135 T CB -0.552 68.397 68.868 0.134 0.000 0.863 135 T HN 0.033 nan 8.240 nan 0.000 0.428 136 I N 1.192 121.817 120.570 0.093 0.000 2.179 136 I HA -0.194 3.977 4.170 0.001 0.000 0.242 136 I C 2.881 179.017 176.117 0.032 0.000 1.088 136 I CA 1.215 62.543 61.300 0.046 0.000 1.357 136 I CB -0.444 37.559 38.000 0.004 0.000 1.051 136 I HN 0.199 nan 8.210 nan 0.000 0.409 137 A N -0.159 122.665 122.820 0.007 0.000 1.933 137 A HA -0.274 4.047 4.320 0.001 0.000 0.218 137 A C 2.282 179.878 177.584 0.020 0.000 1.175 137 A CA 1.493 53.503 52.037 -0.044 0.000 0.628 137 A CB -0.982 17.929 19.000 -0.148 0.000 0.814 137 A HN 0.520 nan 8.150 nan 0.000 0.444 138 Y N 0.987 121.299 120.300 0.019 0.000 2.133 138 Y HA -0.211 4.340 4.550 0.001 0.000 0.287 138 Y C 1.970 177.890 175.900 0.035 0.000 1.134 138 Y CA 2.081 60.213 58.100 0.054 0.000 1.133 138 Y CB -0.185 38.340 38.460 0.108 0.000 0.987 138 Y HN 0.335 nan 8.280 nan 0.000 0.502 139 D N 0.026 120.565 120.400 0.231 0.000 2.123 139 D HA -0.172 4.469 4.640 0.001 0.000 0.196 139 D C 2.039 178.315 176.300 -0.040 0.000 0.992 139 D CA 1.594 55.659 54.000 0.108 0.000 0.833 139 D CB -0.160 40.709 40.800 0.114 0.000 0.954 139 D HN 0.459 nan 8.370 nan 0.000 0.455 140 E N 0.090 120.258 120.200 -0.052 0.000 2.072 140 E HA -0.107 4.244 4.350 0.001 0.000 0.190 140 E C 2.208 178.730 176.600 -0.130 0.000 0.982 140 E CA 0.154 56.503 56.400 -0.084 0.000 0.803 140 E CB -0.331 29.327 29.700 -0.071 0.000 0.755 140 E HN 0.219 nan 8.360 nan 0.000 0.453 141 L N 1.219 122.346 121.223 -0.160 0.000 1.994 141 L HA -0.065 4.275 4.340 0.001 0.000 0.208 141 L C 2.257 178.976 176.870 -0.252 0.000 1.071 141 L CA 2.120 56.844 54.840 -0.194 0.000 0.745 141 L CB -0.936 41.000 42.059 -0.205 0.000 0.892 141 L HN 0.036 nan 8.230 nan 0.000 0.431 142 A N -0.219 122.388 122.820 -0.355 0.000 1.917 142 A HA -0.240 4.081 4.320 0.001 0.000 0.219 142 A C 2.309 179.624 177.584 -0.448 0.000 1.182 142 A CA 2.259 54.008 52.037 -0.481 0.000 0.633 142 A CB -0.993 17.730 19.000 -0.461 0.000 0.819 142 A HN 0.539 nan 8.150 nan 0.000 0.448 143 I N -0.583 119.818 120.570 -0.281 0.000 2.163 143 I HA -0.255 3.916 4.170 0.001 0.000 0.243 143 I C 2.331 178.330 176.117 -0.196 0.000 1.085 143 I CA 1.444 62.615 61.300 -0.216 0.000 1.347 143 I CB -0.280 37.638 38.000 -0.137 0.000 1.044 143 I HN 0.181 nan 8.210 nan 0.000 0.408 144 V N 0.777 120.589 119.914 -0.171 0.000 2.427 144 V HA -0.233 3.888 4.120 0.001 0.000 0.248 144 V C 2.188 178.201 176.094 -0.134 0.000 1.051 144 V CA 1.658 63.879 62.300 -0.130 0.000 1.048 144 V CB -0.286 31.472 31.823 -0.109 0.000 0.666 144 V HN 0.323 nan 8.190 nan 0.000 0.456 145 I N -0.488 119.973 120.570 -0.181 0.000 2.286 145 I HA -0.193 3.978 4.170 0.001 0.000 0.245 145 I C 2.465 178.479 176.117 -0.172 0.000 1.104 145 I CA 1.408 62.622 61.300 -0.143 0.000 1.397 145 I CB -0.352 37.591 38.000 -0.095 0.000 1.072 145 I HN 0.179 nan 8.210 nan 0.000 0.417 146 K N 0.826 121.040 120.400 -0.311 0.000 2.103 146 K HA -0.256 4.065 4.320 0.001 0.000 0.207 146 K C 2.120 178.643 176.600 -0.127 0.000 1.048 146 K CA 1.483 57.609 56.287 -0.269 0.000 0.930 146 K CB -0.124 32.153 32.500 -0.371 0.000 0.716 146 K HN 0.175 nan 8.250 nan 0.000 0.444 147 K N 1.070 121.400 120.400 -0.116 0.000 2.002 147 K HA -0.167 4.154 4.320 0.001 0.000 0.209 147 K C 1.816 178.392 176.600 -0.039 0.000 1.048 147 K CA 1.471 57.717 56.287 -0.069 0.000 0.930 147 K CB 0.144 32.602 32.500 -0.069 0.000 0.714 147 K HN -0.027 nan 8.250 nan 0.000 0.438 148 E N 0.462 120.641 120.200 -0.034 0.000 2.153 148 E HA -0.185 4.165 4.350 0.001 0.000 0.194 148 E C 2.013 178.625 176.600 0.020 0.000 0.988 148 E CA 1.294 57.691 56.400 -0.004 0.000 0.811 148 E CB -0.166 29.536 29.700 0.003 0.000 0.746 148 E HN 0.469 nan 8.360 nan 0.000 0.466 149 M N 0.414 120.030 119.600 0.028 0.000 2.067 149 M HA -0.171 4.310 4.480 0.001 0.000 0.260 149 M C 1.962 178.288 176.300 0.044 0.000 1.069 149 M CA 1.509 56.847 55.300 0.064 0.000 1.117 149 M CB -0.243 32.413 32.600 0.092 0.000 1.334 149 M HN -0.082 nan 8.290 nan 0.000 0.407 150 D N 0.430 120.841 120.400 0.018 0.000 2.116 150 D HA -0.185 4.455 4.640 0.001 0.000 0.193 150 D C 1.366 177.673 176.300 0.011 0.000 0.998 150 D CA 1.469 55.475 54.000 0.010 0.000 0.836 150 D CB -0.032 40.762 40.800 -0.009 0.000 0.951 150 D HN 0.256 nan 8.370 nan 0.000 0.449 151 D N -1.201 119.205 120.400 0.009 0.000 2.234 151 D HA 0.083 4.724 4.640 0.001 0.000 0.205 151 D C 1.730 178.040 176.300 0.018 0.000 0.962 151 D CA 0.873 54.879 54.000 0.009 0.000 0.855 151 D CB -0.125 40.676 40.800 0.002 0.000 0.951 151 D HN 0.227 nan 8.370 nan 0.000 0.500 152 A N 0.412 123.249 122.820 0.028 0.000 1.970 152 A HA 0.363 4.684 4.320 0.001 0.000 0.216 152 A C 1.484 179.087 177.584 0.032 0.000 1.170 152 A CA 0.969 53.027 52.037 0.035 0.000 0.645 152 A CB -0.314 18.718 19.000 0.053 0.000 0.816 152 A HN 0.227 nan 8.150 nan 0.000 0.447 153 A N 0.000 122.840 122.820 0.033 0.000 2.254 153 A HA 0.000 4.321 4.320 0.001 0.000 0.244 153 A CA 0.000 52.054 52.037 0.029 0.000 0.836 153 A CB 0.000 19.021 19.000 0.035 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486