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 2chp_1_C DATA FIRST_RESID 9 DATA SEQUENCE NQTLVENSLN TQLSNWFLLY SKLHRFHWYV KGPHFFTLHE KFEELYDHAA DATA SEQUENCE ETVDTIAERL LAIGGQPVAT VKEYTEHASI TDGGNETSAS EMVQALVNDY DATA SEQUENCE KQISSESKFV IGLAEENQDN ATADLFVGLI EEVEKQVWML SSYLG 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.509 175.510 -0.002 0.000 1.280 9 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 9 N CB 0.000 38.481 38.487 -0.011 0.000 1.341 10 Q N 1.495 121.297 119.800 0.003 0.000 2.046 10 Q HA 0.124 4.464 4.340 -0.000 0.000 0.200 10 Q C 1.476 177.485 176.000 0.014 0.000 0.975 10 Q CA 2.521 58.329 55.803 0.008 0.000 0.836 10 Q CB -0.661 28.082 28.738 0.008 0.000 0.896 10 Q HN 0.341 nan 8.270 nan 0.000 0.428 11 T N 0.890 115.455 114.554 0.017 0.000 2.788 11 T HA -0.064 4.286 4.350 -0.000 0.000 0.268 11 T C 1.647 176.367 174.700 0.032 0.000 1.044 11 T CA 1.250 63.365 62.100 0.025 0.000 1.139 11 T CB -0.218 68.664 68.868 0.024 0.000 0.867 11 T HN 0.224 nan 8.240 nan 0.000 0.454 12 L N 0.554 121.795 121.223 0.029 0.000 2.046 12 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 12 L C 2.628 179.518 176.870 0.033 0.000 1.077 12 L CA 0.912 55.776 54.840 0.040 0.000 0.747 12 L CB -0.663 41.418 42.059 0.036 0.000 0.896 12 L HN 0.152 nan 8.230 nan 0.000 0.432 13 V N -0.104 119.817 119.914 0.011 0.000 2.255 13 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 13 V C 2.385 178.494 176.094 0.024 0.000 1.051 13 V CA 1.939 64.240 62.300 0.001 0.000 1.018 13 V CB -0.526 31.294 31.823 -0.004 0.000 0.641 13 V HN 0.461 nan 8.190 nan 0.000 0.445 14 E N 0.284 120.505 120.200 0.035 0.000 2.058 14 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 14 E C 2.142 178.779 176.600 0.060 0.000 0.997 14 E CA 1.484 57.912 56.400 0.047 0.000 0.801 14 E CB -0.284 29.439 29.700 0.038 0.000 0.746 14 E HN 0.570 nan 8.360 nan 0.000 0.450 15 N N 0.585 119.324 118.700 0.065 0.000 2.149 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 15 N C 2.025 177.596 175.510 0.101 0.000 1.019 15 N CA 1.628 54.734 53.050 0.093 0.000 0.857 15 N CB -0.467 38.073 38.487 0.088 0.000 0.997 15 N HN 0.161 nan 8.380 nan 0.000 0.426 16 S N 0.328 116.073 115.700 0.074 0.000 2.383 16 S HA -0.030 4.440 4.470 -0.000 0.000 0.227 16 S C 1.979 176.610 174.600 0.052 0.000 1.026 16 S CA 0.544 58.779 58.200 0.059 0.000 0.981 16 S CB -0.405 62.819 63.200 0.040 0.000 0.818 16 S HN 0.053 nan 8.310 nan 0.000 0.472 17 L N 2.503 123.766 121.223 0.067 0.000 2.056 17 L HA 0.065 4.405 4.340 -0.000 0.000 0.207 17 L C 2.391 179.362 176.870 0.167 0.000 1.078 17 L CA 1.641 56.573 54.840 0.153 0.000 0.749 17 L CB -1.267 40.895 42.059 0.172 0.000 0.901 17 L HN 0.400 nan 8.230 nan 0.000 0.433 18 N N -1.682 117.091 118.700 0.122 0.000 2.166 18 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 18 N C 1.548 177.152 175.510 0.157 0.000 1.019 18 N CA 1.474 54.584 53.050 0.100 0.000 0.856 18 N CB 0.016 38.514 38.487 0.019 0.000 0.993 18 N HN 0.311 nan 8.380 nan 0.000 0.426 19 T N 0.786 115.448 114.554 0.179 0.000 2.708 19 T HA -0.123 4.227 4.350 -0.000 0.000 0.266 19 T C 1.740 176.548 174.700 0.180 0.000 1.037 19 T CA 0.996 63.203 62.100 0.178 0.000 1.146 19 T CB -0.132 68.813 68.868 0.129 0.000 0.865 19 T HN 0.209 nan 8.240 nan 0.000 0.435 20 Q N 0.518 120.449 119.800 0.218 0.000 2.079 20 Q HA 0.057 4.397 4.340 -0.000 0.000 0.200 20 Q C 2.416 178.667 176.000 0.418 0.000 0.974 20 Q CA 0.727 56.736 55.803 0.343 0.000 0.840 20 Q CB -0.929 28.101 28.738 0.486 0.000 0.898 20 Q HN 0.374 nan 8.270 nan 0.000 0.430 21 L N 1.052 122.463 121.223 0.314 0.000 2.013 21 L HA -0.200 4.140 4.340 -0.000 0.000 0.212 21 L C 2.088 179.049 176.870 0.150 0.000 1.073 21 L CA 2.018 56.997 54.840 0.233 0.000 0.753 21 L CB -0.969 41.192 42.059 0.169 0.000 0.890 21 L HN 0.044 nan 8.230 nan 0.000 0.432 22 S N 0.090 115.886 115.700 0.160 0.000 2.370 22 S HA -0.182 4.288 4.470 -0.000 0.000 0.226 22 S C 1.743 176.388 174.600 0.075 0.000 1.033 22 S CA 1.414 59.693 58.200 0.130 0.000 1.011 22 S CB -0.639 62.722 63.200 0.268 0.000 0.852 22 S HN 0.556 nan 8.310 nan 0.000 0.457 23 N N 0.432 119.180 118.700 0.079 0.000 2.069 23 N HA -0.086 4.654 4.740 -0.000 0.000 0.191 23 N C 1.331 176.770 175.510 -0.117 0.000 1.031 23 N CA 1.147 54.163 53.050 -0.056 0.000 0.852 23 N CB -0.430 37.977 38.487 -0.133 0.000 1.018 23 N HN 0.558 nan 8.380 nan 0.000 0.423 24 W N 0.140 121.444 121.300 0.005 0.000 2.388 24 W HA 0.046 4.706 4.660 -0.000 0.000 0.294 24 W C 2.107 178.586 176.519 -0.066 0.000 1.212 24 W CA 0.036 57.368 57.345 -0.023 0.000 1.271 24 W CB -0.680 28.765 29.460 -0.025 0.000 1.126 24 W HN -0.016 nan 8.180 nan 0.000 0.535 25 F N 0.289 120.199 119.950 -0.067 0.000 2.146 25 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 25 F C 2.066 177.809 175.800 -0.096 0.000 1.096 25 F CA 1.561 59.420 58.000 -0.236 0.000 1.275 25 F CB -0.324 38.194 39.000 -0.803 0.000 1.008 25 F HN -0.275 nan 8.300 nan 0.000 0.480 26 L N -0.699 120.588 121.223 0.108 0.000 2.156 26 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 26 L C 2.271 179.092 176.870 -0.082 0.000 1.095 26 L CA 0.481 55.352 54.840 0.051 0.000 0.770 26 L CB -0.616 41.462 42.059 0.031 0.000 0.914 26 L HN 0.239 nan 8.230 nan 0.000 0.439 27 L N -0.754 120.393 121.223 -0.128 0.000 2.056 27 L HA -0.247 4.093 4.340 -0.000 0.000 0.207 27 L C 2.462 179.253 176.870 -0.133 0.000 1.078 27 L CA 1.644 56.356 54.840 -0.215 0.000 0.749 27 L CB -0.685 41.174 42.059 -0.333 0.000 0.901 27 L HN 0.153 nan 8.230 nan 0.000 0.433 28 Y N -0.627 119.572 120.300 -0.167 0.000 2.069 28 Y HA -0.382 4.168 4.550 -0.000 0.000 0.278 28 Y C 2.949 178.719 175.900 -0.218 0.000 1.175 28 Y CA 2.327 60.317 58.100 -0.183 0.000 1.134 28 Y CB -0.564 37.661 38.460 -0.391 0.000 0.965 28 Y HN 0.348 nan 8.280 nan 0.000 0.498 29 S N -0.138 115.434 115.700 -0.212 0.000 2.353 29 S HA -0.303 4.167 4.470 -0.000 0.000 0.222 29 S C 2.200 176.600 174.600 -0.334 0.000 1.035 29 S CA 1.949 59.986 58.200 -0.271 0.000 1.025 29 S CB -0.608 62.544 63.200 -0.079 0.000 0.902 29 S HN 0.585 nan 8.310 nan 0.000 0.440 30 K N 0.208 120.384 120.400 -0.373 0.000 2.103 30 K HA -0.044 4.276 4.320 -0.000 0.000 0.207 30 K C 2.164 178.232 176.600 -0.887 0.000 1.048 30 K CA 1.453 57.357 56.287 -0.638 0.000 0.930 30 K CB -0.298 31.809 32.500 -0.655 0.000 0.716 30 K HN 0.424 nan 8.250 nan 0.000 0.444 31 L N 0.002 120.864 121.223 -0.602 0.000 2.131 31 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 31 L C 2.189 178.803 176.870 -0.427 0.000 1.092 31 L CA 1.288 55.844 54.840 -0.473 0.000 0.759 31 L CB -0.439 41.511 42.059 -0.182 0.000 0.903 31 L HN 0.284 nan 8.230 nan 0.000 0.435 32 H N -0.919 117.740 119.070 -0.685 0.000 2.321 32 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 32 H C 2.356 177.121 175.328 -0.938 0.000 1.087 32 H CA 1.587 56.986 56.048 -1.081 0.000 1.319 32 H CB -0.077 28.812 29.762 -1.455 0.000 1.379 32 H HN 0.140 nan 8.280 nan 0.000 0.501 33 R N 0.274 120.551 120.500 -0.372 0.000 2.096 33 R HA -0.160 4.180 4.340 -0.000 0.000 0.240 33 R C 1.824 178.323 176.300 0.332 0.000 1.139 33 R CA 1.894 58.055 56.100 0.101 0.000 0.952 33 R CB -0.447 29.858 30.300 0.009 0.000 0.854 33 R HN 0.354 nan 8.270 nan 0.000 0.436 34 F N -1.261 118.636 119.950 -0.089 0.000 2.186 34 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 34 F C 2.491 178.401 175.800 0.182 0.000 1.090 34 F CA 0.742 58.668 58.000 -0.123 0.000 1.307 34 F CB -0.369 38.156 39.000 -0.791 0.000 1.019 34 F HN 0.315 nan 8.300 nan 0.000 0.489 35 H N -0.396 118.791 119.070 0.195 0.000 2.387 35 H HA -0.221 4.335 4.556 -0.000 0.000 0.299 35 H C 1.836 177.383 175.328 0.365 0.000 1.099 35 H CA 2.131 58.302 56.048 0.204 0.000 1.315 35 H CB -0.245 29.418 29.762 -0.165 0.000 1.380 35 H HN 0.144 nan 8.280 nan 0.000 0.513 36 W N -0.923 120.557 121.300 0.300 0.000 2.576 36 W HA 0.046 4.706 4.660 -0.000 0.000 0.275 36 W C 1.125 177.625 176.519 -0.032 0.000 1.241 36 W CA 0.415 57.806 57.345 0.077 0.000 1.328 36 W CB -0.743 28.718 29.460 0.001 0.000 1.092 36 W HN 0.290 nan 8.180 nan 0.000 0.586 37 Y N -0.861 119.696 120.300 0.429 0.000 2.444 37 Y HA 0.198 4.747 4.550 -0.000 0.000 0.249 37 Y C 1.086 177.143 175.900 0.262 0.000 1.134 37 Y CA -0.304 57.979 58.100 0.304 0.000 1.261 37 Y CB -0.246 38.374 38.460 0.266 0.000 1.143 37 Y HN -0.467 nan 8.280 nan 0.000 0.523 38 V N 3.437 123.610 119.914 0.432 0.000 2.788 38 V HA 0.081 4.201 4.120 -0.000 0.000 0.307 38 V C -0.028 176.282 176.094 0.361 0.000 1.069 38 V CA 0.147 62.659 62.300 0.353 0.000 1.173 38 V CB 0.312 32.347 31.823 0.354 0.000 0.925 38 V HN 0.437 nan 8.190 nan 0.000 0.492 39 K N 4.854 125.408 120.400 0.256 0.000 2.499 39 K HA 0.898 5.218 4.320 -0.000 0.000 0.277 39 K C -0.153 176.531 176.600 0.139 0.000 1.025 39 K CA -0.329 56.067 56.287 0.183 0.000 0.900 39 K CB 1.831 34.387 32.500 0.093 0.000 1.494 39 K HN 1.651 nan 8.250 nan 0.000 0.442 40 G N 0.268 109.105 108.800 0.062 0.000 2.655 40 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.680 40 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.680 40 G C -2.072 172.828 174.900 0.001 0.000 1.302 40 G CA -0.377 44.742 45.100 0.031 0.000 0.872 40 G HN 0.483 nan 8.290 nan 0.000 0.540 41 P HA 0.002 nan 4.420 nan 0.000 0.230 41 P C 0.719 177.876 177.300 -0.237 0.000 1.158 41 P CA 1.214 64.206 63.100 -0.180 0.000 0.769 41 P CB -0.070 31.472 31.700 -0.264 0.000 0.807 42 H N -2.131 117.012 119.070 0.122 0.000 2.524 42 H HA 0.125 4.681 4.556 -0.000 0.000 0.280 42 H C 1.467 176.825 175.328 0.050 0.000 1.018 42 H CA -0.438 55.681 56.048 0.117 0.000 1.165 42 H CB -0.596 29.267 29.762 0.167 0.000 1.411 42 H HN 0.097 nan 8.280 nan 0.000 0.569 43 F N 1.456 121.382 119.950 -0.041 0.000 2.063 43 F HA -0.342 4.185 4.527 -0.000 0.000 0.298 43 F C 1.621 177.302 175.800 -0.198 0.000 1.105 43 F CA 1.664 59.545 58.000 -0.198 0.000 1.215 43 F CB -0.545 38.180 39.000 -0.458 0.000 0.972 43 F HN -0.032 nan 8.300 nan 0.000 0.483 44 F N 0.215 120.155 119.950 -0.017 0.000 2.102 44 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 44 F C 2.634 178.333 175.800 -0.168 0.000 1.105 44 F CA 1.879 59.821 58.000 -0.097 0.000 1.239 44 F CB -1.522 37.528 39.000 0.083 0.000 0.991 44 F HN -0.108 nan 8.300 nan 0.000 0.474 45 T N 0.740 115.333 114.554 0.065 0.000 2.652 45 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 45 T C 2.194 176.751 174.700 -0.239 0.000 1.039 45 T CA 1.522 63.601 62.100 -0.036 0.000 1.153 45 T CB -0.575 68.316 68.868 0.038 0.000 0.863 45 T HN 0.141 nan 8.240 nan 0.000 0.428 46 L N -0.240 120.762 121.223 -0.369 0.000 2.131 46 L HA -0.006 4.334 4.340 -0.000 0.000 0.206 46 L C 2.527 178.882 176.870 -0.858 0.000 1.087 46 L CA 1.249 55.612 54.840 -0.794 0.000 0.767 46 L CB -0.580 41.020 42.059 -0.764 0.000 0.917 46 L HN 0.352 nan 8.230 nan 0.000 0.441 47 H N 0.669 119.326 119.070 -0.689 0.000 2.352 47 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 47 H C 2.080 177.302 175.328 -0.176 0.000 1.097 47 H CA 2.097 57.841 56.048 -0.506 0.000 1.311 47 H CB 0.197 29.314 29.762 -1.074 0.000 1.377 47 H HN 0.325 nan 8.280 nan 0.000 0.504 48 E N -0.369 119.691 120.200 -0.233 0.000 2.072 48 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 48 E C 2.152 178.599 176.600 -0.255 0.000 0.982 48 E CA 0.980 57.264 56.400 -0.193 0.000 0.803 48 E CB 0.053 29.704 29.700 -0.081 0.000 0.755 48 E HN 0.224 nan 8.360 nan 0.000 0.453 49 K N 1.052 121.264 120.400 -0.314 0.000 2.057 49 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 49 K C 1.616 178.109 176.600 -0.178 0.000 1.049 49 K CA 1.448 57.568 56.287 -0.279 0.000 0.931 49 K CB -0.455 31.832 32.500 -0.355 0.000 0.714 49 K HN 0.136 nan 8.250 nan 0.000 0.440 50 F N 0.658 120.498 119.950 -0.184 0.000 2.161 50 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 50 F C 2.453 177.906 175.800 -0.578 0.000 1.089 50 F CA 1.104 58.974 58.000 -0.216 0.000 1.282 50 F CB -0.208 38.750 39.000 -0.070 0.000 1.010 50 F HN 0.290 nan 8.300 nan 0.000 0.485 51 E N 1.003 120.789 120.200 -0.689 0.000 2.051 51 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 51 E C 1.891 177.919 176.600 -0.953 0.000 0.991 51 E CA 1.447 56.943 56.400 -1.506 0.000 0.799 51 E CB -0.074 28.990 29.700 -1.060 0.000 0.748 51 E HN 0.459 nan 8.360 nan 0.000 0.449 52 E N 0.404 120.335 120.200 -0.449 0.000 2.097 52 E HA -0.218 4.132 4.350 -0.000 0.000 0.196 52 E C 2.252 178.784 176.600 -0.114 0.000 1.000 52 E CA 1.340 57.605 56.400 -0.225 0.000 0.804 52 E CB -0.116 29.502 29.700 -0.137 0.000 0.740 52 E HN 0.353 nan 8.360 nan 0.000 0.454 53 L N 0.467 121.648 121.223 -0.069 0.000 2.141 53 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 53 L C 2.605 179.616 176.870 0.236 0.000 1.094 53 L CA 0.977 55.907 54.840 0.151 0.000 0.763 53 L CB -0.500 41.703 42.059 0.241 0.000 0.908 53 L HN 0.329 nan 8.230 nan 0.000 0.437 54 Y N -1.340 118.974 120.300 0.024 0.000 2.395 54 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 54 Y C 1.914 177.912 175.900 0.163 0.000 1.123 54 Y CA 0.065 58.175 58.100 0.016 0.000 1.227 54 Y CB -1.114 37.124 38.460 -0.371 0.000 1.012 54 Y HN 0.064 nan 8.280 nan 0.000 0.552 55 D N 0.185 120.740 120.400 0.259 0.000 2.097 55 D HA -0.220 4.420 4.640 -0.000 0.000 0.195 55 D C 2.187 178.596 176.300 0.182 0.000 0.989 55 D CA 1.895 56.027 54.000 0.220 0.000 0.827 55 D CB -0.702 40.138 40.800 0.066 0.000 0.966 55 D HN 0.625 nan 8.370 nan 0.000 0.456 56 H N 0.720 119.843 119.070 0.088 0.000 2.353 56 H HA -0.046 4.510 4.556 -0.000 0.000 0.300 56 H C 1.835 177.197 175.328 0.056 0.000 1.090 56 H CA 1.656 57.735 56.048 0.051 0.000 1.327 56 H CB 0.162 29.961 29.762 0.063 0.000 1.383 56 H HN 0.059 nan 8.280 nan 0.000 0.508 57 A N 1.479 124.386 122.820 0.146 0.000 1.883 57 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 57 A C 2.758 180.320 177.584 -0.036 0.000 1.186 57 A CA 1.991 54.138 52.037 0.183 0.000 0.624 57 A CB -1.211 18.097 19.000 0.512 0.000 0.822 57 A HN 0.605 nan 8.150 nan 0.000 0.444 58 A N -0.261 122.567 122.820 0.014 0.000 1.908 58 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 58 A C 1.912 179.373 177.584 -0.205 0.000 1.181 58 A CA 1.842 53.750 52.037 -0.215 0.000 0.627 58 A CB -0.584 18.321 19.000 -0.159 0.000 0.818 58 A HN 0.663 nan 8.150 nan 0.000 0.445 59 E N -1.022 119.067 120.200 -0.185 0.000 2.106 59 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 59 E C 2.058 178.463 176.600 -0.325 0.000 0.984 59 E CA 1.540 57.816 56.400 -0.206 0.000 0.806 59 E CB -0.238 29.363 29.700 -0.165 0.000 0.750 59 E HN 0.627 nan 8.360 nan 0.000 0.458 60 T N 0.650 114.890 114.554 -0.524 0.000 2.812 60 T HA -0.110 4.240 4.350 -0.000 0.000 0.264 60 T C 2.116 176.510 174.700 -0.510 0.000 1.042 60 T CA 0.837 62.493 62.100 -0.740 0.000 1.140 60 T CB -0.250 67.737 68.868 -1.467 0.000 0.870 60 T HN -0.037 nan 8.240 nan 0.000 0.445 61 V N 2.138 121.852 119.914 -0.333 0.000 2.250 61 V HA -0.278 3.842 4.120 -0.000 0.000 0.250 61 V C 2.461 178.483 176.094 -0.121 0.000 1.060 61 V CA 2.317 64.531 62.300 -0.143 0.000 1.030 61 V CB -0.638 31.122 31.823 -0.104 0.000 0.643 61 V HN 0.482 nan 8.190 nan 0.000 0.445 62 D N -0.746 119.570 120.400 -0.141 0.000 2.117 62 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 62 D C 2.203 178.438 176.300 -0.109 0.000 0.982 62 D CA 1.774 55.715 54.000 -0.099 0.000 0.828 62 D CB -0.173 40.572 40.800 -0.092 0.000 0.967 62 D HN 0.438 nan 8.370 nan 0.000 0.464 63 T N 0.043 114.498 114.554 -0.165 0.000 2.746 63 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 63 T C 2.097 176.705 174.700 -0.153 0.000 1.039 63 T CA 0.924 62.923 62.100 -0.169 0.000 1.142 63 T CB -0.186 68.540 68.868 -0.236 0.000 0.866 63 T HN 0.194 nan 8.240 nan 0.000 0.444 64 I N 1.240 121.707 120.570 -0.172 0.000 2.202 64 I HA -0.152 4.018 4.170 -0.000 0.000 0.242 64 I C 2.944 179.060 176.117 -0.001 0.000 1.091 64 I CA 1.061 62.312 61.300 -0.083 0.000 1.368 64 I CB -0.511 37.474 38.000 -0.024 0.000 1.058 64 I HN 0.183 nan 8.210 nan 0.000 0.410 65 A N 0.568 123.385 122.820 -0.005 0.000 1.883 65 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 65 A C 2.224 179.810 177.584 0.003 0.000 1.186 65 A CA 1.787 53.834 52.037 0.016 0.000 0.624 65 A CB -0.607 18.404 19.000 0.018 0.000 0.822 65 A HN 0.458 nan 8.150 nan 0.000 0.444 66 E N -1.098 119.091 120.200 -0.018 0.000 2.150 66 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 66 E C 2.270 178.864 176.600 -0.011 0.000 0.985 66 E CA 1.081 57.470 56.400 -0.019 0.000 0.814 66 E CB -0.133 29.548 29.700 -0.031 0.000 0.752 66 E HN 0.474 nan 8.360 nan 0.000 0.466 67 R N 1.596 122.088 120.500 -0.013 0.000 2.073 67 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 67 R C 2.218 178.537 176.300 0.031 0.000 1.134 67 R CA 1.018 57.122 56.100 0.007 0.000 0.952 67 R CB -0.814 29.492 30.300 0.011 0.000 0.850 67 R HN 0.174 nan 8.270 nan 0.000 0.433 68 L N -0.200 121.050 121.223 0.044 0.000 2.013 68 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 68 L C 1.744 178.631 176.870 0.028 0.000 1.073 68 L CA 1.320 56.189 54.840 0.049 0.000 0.753 68 L CB -0.342 41.749 42.059 0.053 0.000 0.890 68 L HN 0.286 nan 8.230 nan 0.000 0.432 69 L N -0.163 121.071 121.223 0.017 0.000 2.046 69 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 69 L C 2.847 179.722 176.870 0.008 0.000 1.077 69 L CA 2.107 56.952 54.840 0.009 0.000 0.747 69 L CB -1.779 40.281 42.059 0.003 0.000 0.896 69 L HN 0.276 nan 8.230 nan 0.000 0.432 70 A N -0.136 122.689 122.820 0.008 0.000 2.015 70 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 70 A C 1.997 179.587 177.584 0.011 0.000 1.163 70 A CA 1.448 53.488 52.037 0.006 0.000 0.646 70 A CB -0.674 18.327 19.000 0.003 0.000 0.806 70 A HN 0.571 nan 8.150 nan 0.000 0.448 71 I N -5.073 115.508 120.570 0.017 0.000 3.793 71 I HA 0.452 4.621 4.170 -0.000 0.000 0.315 71 I C 1.122 177.248 176.117 0.016 0.000 1.275 71 I CA 0.706 62.017 61.300 0.019 0.000 1.214 71 I CB -0.057 37.959 38.000 0.028 0.000 1.018 71 I HN 0.324 nan 8.210 nan 0.000 0.439 72 G N 1.044 109.852 108.800 0.013 0.000 2.159 72 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.227 72 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.227 72 G C 0.499 175.406 174.900 0.011 0.000 0.986 72 G CA -0.257 44.849 45.100 0.010 0.000 0.651 72 G HN 0.814 nan 8.290 nan 0.000 0.523 73 G N -1.057 107.753 108.800 0.015 0.000 2.588 73 G HA2 0.546 4.506 3.960 -0.000 0.000 0.281 73 G HA3 0.546 4.506 3.960 -0.000 0.000 0.281 73 G C -0.194 174.711 174.900 0.008 0.000 1.236 73 G CA -0.220 44.889 45.100 0.015 0.000 0.969 73 G HN 0.295 nan 8.290 nan 0.000 0.504 74 Q N 1.010 120.812 119.800 0.003 0.000 2.464 74 Q HA 0.261 4.601 4.340 -0.000 0.000 0.256 74 Q C -2.510 173.478 176.000 -0.020 0.000 1.020 74 Q CA -1.728 54.069 55.803 -0.010 0.000 0.716 74 Q CB 1.975 30.704 28.738 -0.015 0.000 1.230 74 Q HN 0.373 nan 8.270 nan 0.000 0.494 75 P HA -0.034 nan 4.420 nan 0.000 0.264 75 P C 0.417 177.682 177.300 -0.057 0.000 1.193 75 P CA -0.083 63.011 63.100 -0.011 0.000 0.763 75 P CB 0.547 32.258 31.700 0.017 0.000 0.810 76 V N 0.231 120.081 119.914 -0.107 0.000 2.901 76 V HA 0.405 4.525 4.120 -0.000 0.000 0.307 76 V C 0.854 176.839 176.094 -0.182 0.000 1.084 76 V CA 0.391 62.565 62.300 -0.210 0.000 1.184 76 V CB -0.073 31.523 31.823 -0.379 0.000 0.941 76 V HN 0.728 nan 8.190 nan 0.000 0.493 77 A N 2.547 125.145 122.820 -0.369 0.000 2.639 77 A HA 0.596 4.916 4.320 -0.000 0.000 0.221 77 A C 0.362 177.653 177.584 -0.487 0.000 0.879 77 A CA 0.330 52.164 52.037 -0.339 0.000 1.189 77 A CB -0.220 18.705 19.000 -0.124 0.000 1.231 77 A HN 1.622 nan 8.150 nan 0.000 0.457 78 T N -3.107 110.967 114.554 -0.800 0.000 2.900 78 T HA 0.487 4.837 4.350 -0.000 0.000 0.303 78 T C 1.054 175.268 174.700 -0.811 0.000 1.142 78 T CA 0.061 61.798 62.100 -0.605 0.000 1.007 78 T CB 1.202 69.872 68.868 -0.331 0.000 1.156 78 T HN 1.077 nan 8.240 nan 0.000 0.490 79 V N 0.131 119.803 119.914 -0.403 0.000 2.490 79 V HA -0.054 4.066 4.120 -0.000 0.000 0.250 79 V C 2.437 178.470 176.094 -0.103 0.000 1.061 79 V CA 1.819 64.024 62.300 -0.157 0.000 1.064 79 V CB -1.104 30.732 31.823 0.022 0.000 0.670 79 V HN 1.000 nan 8.190 nan 0.000 0.461 80 K N 0.596 120.919 120.400 -0.128 0.000 2.032 80 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 80 K C 2.219 178.785 176.600 -0.057 0.000 1.048 80 K CA 2.216 58.462 56.287 -0.069 0.000 0.927 80 K CB -0.254 32.208 32.500 -0.063 0.000 0.712 80 K HN 0.683 nan 8.250 nan 0.000 0.441 81 E N -0.682 119.427 120.200 -0.152 0.000 2.072 81 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 81 E C 1.998 178.622 176.600 0.041 0.000 0.985 81 E CA 1.239 57.599 56.400 -0.067 0.000 0.801 81 E CB -0.126 29.416 29.700 -0.263 0.000 0.750 81 E HN 0.337 nan 8.360 nan 0.000 0.452 82 Y N 1.130 121.414 120.300 -0.026 0.000 2.097 82 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 82 Y C 2.731 178.667 175.900 0.060 0.000 1.152 82 Y CA 1.308 59.409 58.100 0.002 0.000 1.136 82 Y CB -1.293 37.127 38.460 -0.067 0.000 0.975 82 Y HN -0.002 nan 8.280 nan 0.000 0.498 83 T N 0.115 114.781 114.554 0.187 0.000 2.653 83 T HA -0.254 4.095 4.350 -0.000 0.000 0.268 83 T C 1.664 176.417 174.700 0.088 0.000 1.035 83 T CA 2.057 64.224 62.100 0.111 0.000 1.154 83 T CB -0.333 68.576 68.868 0.068 0.000 0.862 83 T HN 0.468 nan 8.240 nan 0.000 0.441 84 E N -0.311 119.947 120.200 0.095 0.000 2.152 84 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 84 E C 2.083 178.676 176.600 -0.013 0.000 0.983 84 E CA 0.729 57.148 56.400 0.030 0.000 0.818 84 E CB -0.034 29.673 29.700 0.013 0.000 0.758 84 E HN 0.643 nan 8.360 nan 0.000 0.467 85 H N -0.351 118.744 119.070 0.042 0.000 2.595 85 H HA 0.290 4.846 4.556 -0.000 0.000 0.265 85 H C 0.631 175.994 175.328 0.058 0.000 0.953 85 H CA 0.050 56.129 56.048 0.051 0.000 1.197 85 H CB 0.480 30.284 29.762 0.071 0.000 1.438 85 H HN 0.029 nan 8.280 nan 0.000 0.531 86 A N 1.254 124.181 122.820 0.178 0.000 2.425 86 A HA 0.120 4.440 4.320 -0.000 0.000 0.242 86 A C 1.392 179.002 177.584 0.043 0.000 1.077 86 A CA 0.336 52.436 52.037 0.105 0.000 0.781 86 A CB 0.279 19.334 19.000 0.092 0.000 1.020 86 A HN 0.408 nan 8.150 nan 0.000 0.494 87 S N 0.892 116.602 115.700 0.017 0.000 2.535 87 S HA 0.237 4.707 4.470 -0.000 0.000 0.214 87 S C 0.643 175.225 174.600 -0.030 0.000 0.980 87 S CA 0.414 58.607 58.200 -0.012 0.000 0.907 87 S CB -0.908 62.281 63.200 -0.019 0.000 0.790 87 S HN 0.844 nan 8.310 nan 0.000 0.510 88 I N -1.657 118.890 120.570 -0.039 0.000 3.449 88 I HA 0.783 4.953 4.170 -0.000 0.000 0.294 88 I C -0.267 175.826 176.117 -0.041 0.000 1.163 88 I CA -0.951 60.314 61.300 -0.059 0.000 1.010 88 I CB 1.690 39.623 38.000 -0.111 0.000 1.307 88 I HN -0.056 nan 8.210 nan 0.000 0.518 89 T N -0.265 114.258 114.554 -0.052 0.000 2.906 89 T HA 0.274 4.624 4.350 -0.000 0.000 0.295 89 T C -0.103 174.556 174.700 -0.069 0.000 1.061 89 T CA -0.366 61.711 62.100 -0.038 0.000 1.000 89 T CB 1.404 70.257 68.868 -0.026 0.000 1.103 89 T HN 0.853 nan 8.240 nan 0.000 0.486 90 D N 1.380 121.746 120.400 -0.057 0.000 2.340 90 D HA 0.178 4.818 4.640 -0.000 0.000 0.220 90 D C 1.023 177.270 176.300 -0.089 0.000 1.039 90 D CA -0.219 53.719 54.000 -0.102 0.000 0.866 90 D CB -0.390 40.361 40.800 -0.083 0.000 0.913 90 D HN 0.580 nan 8.370 nan 0.000 0.523 91 G N -0.881 107.891 108.800 -0.046 0.000 2.621 91 G HA2 0.525 4.485 3.960 -0.000 0.000 0.271 91 G HA3 0.525 4.485 3.960 -0.000 0.000 0.271 91 G C 0.325 175.214 174.900 -0.019 0.000 1.236 91 G CA 0.070 45.153 45.100 -0.029 0.000 0.958 91 G HN 0.629 nan 8.290 nan 0.000 0.512 92 G N -1.148 107.652 108.800 -0.001 0.000 2.339 92 G HA2 0.150 4.110 3.960 -0.000 0.000 0.381 92 G HA3 0.150 4.110 3.960 -0.000 0.000 0.381 92 G C -0.693 174.220 174.900 0.023 0.000 1.400 92 G CA -0.619 44.493 45.100 0.020 0.000 1.002 92 G HN 0.634 nan 8.290 nan 0.000 0.633 93 N N 0.424 119.136 118.700 0.020 0.000 2.480 93 N HA 0.236 4.976 4.740 -0.000 0.000 0.281 93 N C -0.445 175.065 175.510 0.001 0.000 1.381 93 N CA -0.178 52.873 53.050 0.002 0.000 0.903 93 N CB 1.243 39.727 38.487 -0.007 0.000 1.274 93 N HN 0.564 nan 8.380 nan 0.000 0.505 94 E N -0.176 120.037 120.200 0.021 0.000 2.384 94 E HA 0.141 4.491 4.350 -0.000 0.000 0.266 94 E C 0.737 177.311 176.600 -0.044 0.000 1.012 94 E CA 0.529 56.907 56.400 -0.035 0.000 0.901 94 E CB 1.002 30.633 29.700 -0.114 0.000 0.967 94 E HN 0.023 nan 8.360 nan 0.000 0.435 95 T N -0.058 114.468 114.554 -0.048 0.000 3.115 95 T HA 0.054 4.404 4.350 -0.000 0.000 0.256 95 T C 0.445 175.145 174.700 0.001 0.000 0.970 95 T CA 0.285 62.378 62.100 -0.012 0.000 1.010 95 T CB 0.276 69.144 68.868 -0.000 0.000 1.151 95 T HN 0.528 nan 8.240 nan 0.000 0.479 96 S N 1.085 116.777 115.700 -0.013 0.000 2.652 96 S HA 0.719 5.189 4.470 -0.000 0.000 0.270 96 S C 1.663 176.260 174.600 -0.005 0.000 1.243 96 S CA -0.142 58.067 58.200 0.016 0.000 0.999 96 S CB 1.306 64.521 63.200 0.025 0.000 0.973 96 S HN 0.302 nan 8.310 nan 0.000 0.544 97 A N 1.731 124.587 122.820 0.061 0.000 1.908 97 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 97 A C 2.326 179.931 177.584 0.035 0.000 1.181 97 A CA 2.026 54.109 52.037 0.076 0.000 0.627 97 A CB -1.598 17.515 19.000 0.187 0.000 0.818 97 A HN 0.823 nan 8.150 nan 0.000 0.445 98 S N -0.369 115.381 115.700 0.083 0.000 2.368 98 S HA -0.160 4.310 4.470 -0.000 0.000 0.224 98 S C 1.836 176.429 174.600 -0.011 0.000 1.029 98 S CA 1.479 59.727 58.200 0.080 0.000 0.988 98 S CB -0.329 62.923 63.200 0.088 0.000 0.838 98 S HN 0.706 nan 8.310 nan 0.000 0.462 99 E N 1.018 121.189 120.200 -0.048 0.000 2.058 99 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 99 E C 2.121 178.587 176.600 -0.222 0.000 0.997 99 E CA 1.344 57.686 56.400 -0.097 0.000 0.801 99 E CB -0.263 29.383 29.700 -0.089 0.000 0.746 99 E HN 0.479 nan 8.360 nan 0.000 0.450 100 M N 0.182 119.541 119.600 -0.402 0.000 2.065 100 M HA -0.187 4.293 4.480 -0.000 0.000 0.259 100 M C 2.442 178.455 176.300 -0.478 0.000 1.069 100 M CA 1.268 56.018 55.300 -0.916 0.000 1.110 100 M CB -0.276 31.652 32.600 -1.120 0.000 1.328 100 M HN 0.028 nan 8.290 nan 0.000 0.405 101 V N 0.024 119.822 119.914 -0.194 0.000 2.343 101 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 101 V C 2.324 178.412 176.094 -0.011 0.000 1.051 101 V CA 1.995 64.262 62.300 -0.055 0.000 1.036 101 V CB -0.780 30.975 31.823 -0.114 0.000 0.654 101 V HN 0.467 nan 8.190 nan 0.000 0.451 102 Q N 0.700 120.486 119.800 -0.022 0.000 2.084 102 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 102 Q C 2.145 178.151 176.000 0.008 0.000 0.978 102 Q CA 2.109 57.916 55.803 0.007 0.000 0.844 102 Q CB -0.628 28.111 28.738 0.002 0.000 0.898 102 Q HN 0.576 nan 8.270 nan 0.000 0.426 103 A N 0.262 123.077 122.820 -0.009 0.000 1.940 103 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 103 A C 2.098 179.702 177.584 0.034 0.000 1.176 103 A CA 1.557 53.616 52.037 0.036 0.000 0.631 103 A CB -0.822 18.253 19.000 0.126 0.000 0.814 103 A HN 0.465 nan 8.150 nan 0.000 0.446 104 L N -0.669 120.588 121.223 0.056 0.000 2.017 104 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 104 L C 2.538 179.434 176.870 0.042 0.000 1.073 104 L CA 1.245 56.078 54.840 -0.011 0.000 0.745 104 L CB -0.844 41.269 42.059 0.091 0.000 0.894 104 L HN 0.240 nan 8.230 nan 0.000 0.432 105 V N 0.510 120.493 119.914 0.116 0.000 2.282 105 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 105 V C 2.314 178.464 176.094 0.094 0.000 1.057 105 V CA 2.162 64.546 62.300 0.140 0.000 1.032 105 V CB -0.777 31.105 31.823 0.097 0.000 0.645 105 V HN 0.513 nan 8.190 nan 0.000 0.447 106 N N 0.255 118.978 118.700 0.038 0.000 2.084 106 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 106 N C 1.571 177.071 175.510 -0.017 0.000 1.030 106 N CA 1.750 54.809 53.050 0.014 0.000 0.849 106 N CB -0.606 37.881 38.487 -0.001 0.000 1.012 106 N HN 0.491 nan 8.380 nan 0.000 0.423 107 D N -0.042 120.307 120.400 -0.085 0.000 2.097 107 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 107 D C 1.900 178.110 176.300 -0.150 0.000 0.989 107 D CA 0.911 54.804 54.000 -0.179 0.000 0.827 107 D CB -0.465 40.141 40.800 -0.323 0.000 0.966 107 D HN 0.283 nan 8.370 nan 0.000 0.456 108 Y N 1.391 121.651 120.300 -0.067 0.000 2.224 108 Y HA -0.092 4.458 4.550 -0.000 0.000 0.289 108 Y C 2.330 178.236 175.900 0.010 0.000 1.146 108 Y CA 0.741 58.818 58.100 -0.037 0.000 1.182 108 Y CB -0.291 38.179 38.460 0.017 0.000 0.983 108 Y HN -0.058 nan 8.280 nan 0.000 0.524 109 K N -0.132 120.367 120.400 0.166 0.000 2.097 109 K HA -0.267 4.053 4.320 -0.000 0.000 0.206 109 K C 2.187 178.834 176.600 0.079 0.000 1.049 109 K CA 1.694 58.049 56.287 0.112 0.000 0.933 109 K CB -0.198 32.353 32.500 0.086 0.000 0.717 109 K HN 0.406 nan 8.250 nan 0.000 0.442 110 Q N 0.963 120.788 119.800 0.043 0.000 2.049 110 Q HA -0.098 4.242 4.340 -0.000 0.000 0.198 110 Q C 2.084 178.104 176.000 0.033 0.000 0.971 110 Q CA 1.060 56.874 55.803 0.018 0.000 0.833 110 Q CB 0.031 28.756 28.738 -0.022 0.000 0.896 110 Q HN 0.266 nan 8.270 nan 0.000 0.434 111 I N 0.393 120.978 120.570 0.024 0.000 2.264 111 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 111 I C 2.586 178.806 176.117 0.172 0.000 1.111 111 I CA 1.250 62.587 61.300 0.063 0.000 1.382 111 I CB -0.294 37.684 38.000 -0.037 0.000 1.060 111 I HN 0.255 nan 8.210 nan 0.000 0.418 112 S N 0.070 115.874 115.700 0.173 0.000 2.368 112 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 112 S C 2.212 176.904 174.600 0.153 0.000 1.029 112 S CA 1.847 60.160 58.200 0.187 0.000 0.988 112 S CB -0.125 63.175 63.200 0.166 0.000 0.838 112 S HN 0.446 nan 8.310 nan 0.000 0.462 113 S N 1.520 117.289 115.700 0.115 0.000 2.368 113 S HA -0.075 4.395 4.470 -0.000 0.000 0.225 113 S C 1.760 176.430 174.600 0.116 0.000 1.030 113 S CA 1.233 59.493 58.200 0.100 0.000 0.999 113 S CB -0.498 62.740 63.200 0.063 0.000 0.844 113 S HN 0.630 nan 8.310 nan 0.000 0.459 114 E N 1.370 121.631 120.200 0.101 0.000 2.106 114 E HA -0.065 4.285 4.350 -0.000 0.000 0.192 114 E C 2.201 178.886 176.600 0.141 0.000 0.984 114 E CA 1.210 57.672 56.400 0.105 0.000 0.806 114 E CB -0.171 29.566 29.700 0.062 0.000 0.750 114 E HN 0.380 nan 8.360 nan 0.000 0.458 115 S N 1.089 116.891 115.700 0.169 0.000 2.382 115 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 115 S C 1.717 176.397 174.600 0.133 0.000 1.027 115 S CA 1.010 59.320 58.200 0.184 0.000 0.991 115 S CB -0.081 63.366 63.200 0.412 0.000 0.823 115 S HN 0.204 nan 8.310 nan 0.000 0.469 116 K N 0.416 120.907 120.400 0.151 0.000 2.097 116 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 116 K C 1.780 178.436 176.600 0.093 0.000 1.049 116 K CA 1.250 57.608 56.287 0.118 0.000 0.933 116 K CB -0.285 32.285 32.500 0.116 0.000 0.717 116 K HN 0.327 nan 8.250 nan 0.000 0.442 117 F N 1.372 121.315 119.950 -0.012 0.000 2.186 117 F HA -0.160 4.367 4.527 0.000 0.000 0.299 117 F C 1.879 177.636 175.800 -0.071 0.000 1.090 117 F CA 0.861 58.842 58.000 -0.031 0.000 1.307 117 F CB -0.058 38.925 39.000 -0.028 0.000 1.019 117 F HN -0.291 nan 8.300 nan 0.000 0.489 118 V N 0.742 120.624 119.914 -0.053 0.000 2.407 118 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 118 V C 2.408 178.361 176.094 -0.235 0.000 1.055 118 V CA 2.054 64.199 62.300 -0.257 0.000 1.049 118 V CB -0.641 30.808 31.823 -0.622 0.000 0.662 118 V HN 0.354 nan 8.190 nan 0.000 0.455 119 I N 0.686 121.180 120.570 -0.128 0.000 2.226 119 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 119 I C 2.604 178.657 176.117 -0.107 0.000 1.100 119 I CA 1.710 62.981 61.300 -0.048 0.000 1.374 119 I CB -0.903 37.114 38.000 0.028 0.000 1.057 119 I HN 0.405 nan 8.210 nan 0.000 0.413 120 G N 0.992 109.685 108.800 -0.179 0.000 2.418 120 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.217 120 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.217 120 G C 1.707 176.457 174.900 -0.249 0.000 1.158 120 G CA 0.495 45.466 45.100 -0.216 0.000 0.771 120 G HN 0.250 nan 8.290 nan 0.000 0.545 121 L N 0.581 121.590 121.223 -0.356 0.000 2.012 121 L HA -0.112 4.228 4.340 -0.000 0.000 0.210 121 L C 3.449 180.233 176.870 -0.143 0.000 1.073 121 L CA 1.186 55.863 54.840 -0.272 0.000 0.748 121 L CB -0.514 41.373 42.059 -0.286 0.000 0.891 121 L HN 0.331 nan 8.230 nan 0.000 0.431 122 A N -0.110 122.640 122.820 -0.116 0.000 1.877 122 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 122 A C 2.144 179.705 177.584 -0.039 0.000 1.186 122 A CA 1.696 53.702 52.037 -0.052 0.000 0.620 122 A CB -0.515 18.479 19.000 -0.010 0.000 0.822 122 A HN 0.437 nan 8.150 nan 0.000 0.443 123 E N -0.850 119.322 120.200 -0.047 0.000 2.085 123 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 123 E C 2.043 178.619 176.600 -0.039 0.000 0.994 123 E CA 1.462 57.840 56.400 -0.035 0.000 0.801 123 E CB -0.125 29.553 29.700 -0.036 0.000 0.743 123 E HN 0.722 nan 8.360 nan 0.000 0.453 124 E N 1.163 121.328 120.200 -0.059 0.000 2.204 124 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 124 E C 1.338 177.916 176.600 -0.037 0.000 0.990 124 E CA 0.979 57.347 56.400 -0.052 0.000 0.821 124 E CB -0.108 29.548 29.700 -0.074 0.000 0.750 124 E HN 0.135 nan 8.360 nan 0.000 0.477 125 N N 0.020 118.698 118.700 -0.036 0.000 2.314 125 N HA -0.035 4.705 4.740 -0.000 0.000 0.200 125 N C -0.534 174.969 175.510 -0.013 0.000 1.135 125 N CA 0.207 53.244 53.050 -0.022 0.000 0.835 125 N CB 0.076 38.551 38.487 -0.020 0.000 0.989 125 N HN 0.164 nan 8.380 nan 0.000 0.478 126 Q N 0.649 120.440 119.800 -0.014 0.000 2.475 126 Q HA -0.192 4.148 4.340 -0.000 0.000 0.280 126 Q C -1.160 174.839 176.000 -0.001 0.000 1.234 126 Q CA 0.625 56.424 55.803 -0.007 0.000 0.873 126 Q CB -1.251 27.484 28.738 -0.005 0.000 1.256 126 Q HN 0.317 nan 8.270 nan 0.000 0.475 127 D N -0.108 120.292 120.400 0.001 0.000 2.485 127 D HA 0.163 4.803 4.640 -0.000 0.000 0.256 127 D C 0.735 177.047 176.300 0.019 0.000 1.141 127 D CA -0.342 53.665 54.000 0.012 0.000 0.942 127 D CB 0.119 40.929 40.800 0.016 0.000 1.003 127 D HN 0.160 nan 8.370 nan 0.000 0.507 128 N N 1.424 120.133 118.700 0.016 0.000 2.270 128 N HA -0.121 4.619 4.740 -0.000 0.000 0.181 128 N C 1.514 177.041 175.510 0.029 0.000 1.016 128 N CA 0.776 53.838 53.050 0.020 0.000 0.870 128 N CB 0.313 38.808 38.487 0.012 0.000 0.979 128 N HN 0.406 nan 8.380 nan 0.000 0.431 129 A N 0.875 123.711 122.820 0.027 0.000 1.930 129 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 129 A C 2.391 180.004 177.584 0.048 0.000 1.175 129 A CA 1.484 53.536 52.037 0.026 0.000 0.627 129 A CB -0.766 18.244 19.000 0.016 0.000 0.815 129 A HN 0.180 nan 8.150 nan 0.000 0.443 130 T N 0.134 114.733 114.554 0.074 0.000 2.737 130 T HA 0.045 4.395 4.350 -0.000 0.000 0.265 130 T C 2.279 177.113 174.700 0.224 0.000 1.038 130 T CA 1.418 63.606 62.100 0.147 0.000 1.144 130 T CB -0.428 68.524 68.868 0.141 0.000 0.866 130 T HN 0.574 nan 8.240 nan 0.000 0.434 131 A N 1.710 124.617 122.820 0.146 0.000 1.883 131 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 131 A C 2.072 179.746 177.584 0.149 0.000 1.186 131 A CA 2.272 54.399 52.037 0.150 0.000 0.624 131 A CB -1.008 18.033 19.000 0.067 0.000 0.822 131 A HN 0.529 nan 8.150 nan 0.000 0.444 132 D N -0.609 119.842 120.400 0.084 0.000 2.158 132 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 132 D C 1.754 178.064 176.300 0.017 0.000 0.995 132 D CA 1.451 55.479 54.000 0.046 0.000 0.846 132 D CB -0.164 40.647 40.800 0.019 0.000 0.941 132 D HN 0.327 nan 8.370 nan 0.000 0.456 133 L N -0.540 120.678 121.223 -0.008 0.000 2.046 133 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 133 L C 1.724 178.426 176.870 -0.281 0.000 1.077 133 L CA 1.724 56.463 54.840 -0.169 0.000 0.747 133 L CB -1.400 40.513 42.059 -0.243 0.000 0.896 133 L HN 0.050 nan 8.230 nan 0.000 0.432 134 F N -0.925 119.040 119.950 0.026 0.000 2.259 134 F HA -0.057 4.470 4.527 -0.000 0.000 0.298 134 F C 2.383 178.221 175.800 0.063 0.000 1.088 134 F CA 1.287 59.322 58.000 0.058 0.000 1.358 134 F CB -0.651 38.393 39.000 0.073 0.000 1.040 134 F HN -0.094 nan 8.300 nan 0.000 0.505 135 V N 0.106 120.117 119.914 0.162 0.000 2.233 135 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 135 V C 2.736 178.868 176.094 0.063 0.000 1.050 135 V CA 2.192 64.554 62.300 0.103 0.000 1.010 135 V CB -1.533 30.332 31.823 0.070 0.000 0.637 135 V HN 0.459 nan 8.190 nan 0.000 0.444 136 G N -0.614 108.197 108.800 0.019 0.000 2.469 136 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 136 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 136 G C 1.642 176.548 174.900 0.011 0.000 1.150 136 G CA 1.190 46.287 45.100 -0.005 0.000 0.763 136 G HN 0.446 nan 8.290 nan 0.000 0.561 137 L N -0.107 121.115 121.223 -0.001 0.000 2.046 137 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 137 L C 2.903 179.871 176.870 0.165 0.000 1.077 137 L CA 0.804 55.680 54.840 0.060 0.000 0.747 137 L CB -0.280 41.788 42.059 0.014 0.000 0.896 137 L HN 0.232 nan 8.230 nan 0.000 0.432 138 I N -0.338 120.332 120.570 0.167 0.000 2.208 138 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 138 I C 2.396 178.576 176.117 0.106 0.000 1.097 138 I CA 1.351 62.750 61.300 0.165 0.000 1.363 138 I CB -0.297 37.795 38.000 0.152 0.000 1.051 138 I HN 0.284 nan 8.210 nan 0.000 0.413 139 E N 0.291 120.534 120.200 0.070 0.000 2.070 139 E HA -0.317 4.033 4.350 -0.000 0.000 0.197 139 E C 2.054 178.667 176.600 0.021 0.000 1.004 139 E CA 1.739 58.161 56.400 0.035 0.000 0.805 139 E CB -0.113 29.598 29.700 0.018 0.000 0.744 139 E HN 0.366 nan 8.360 nan 0.000 0.451 140 E N 0.541 120.756 120.200 0.024 0.000 2.076 140 E HA -0.127 4.223 4.350 -0.000 0.000 0.190 140 E C 2.114 178.674 176.600 -0.066 0.000 0.979 140 E CA 1.081 57.456 56.400 -0.042 0.000 0.807 140 E CB -0.069 29.598 29.700 -0.055 0.000 0.761 140 E HN 0.212 nan 8.360 nan 0.000 0.454 141 V N -0.317 119.620 119.914 0.037 0.000 2.358 141 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 141 V C 1.746 177.799 176.094 -0.068 0.000 1.047 141 V CA 2.158 64.433 62.300 -0.043 0.000 1.035 141 V CB -0.550 31.393 31.823 0.200 0.000 0.658 141 V HN 0.217 nan 8.190 nan 0.000 0.452 142 E N 0.448 120.668 120.200 0.033 0.000 2.150 142 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 142 E C 2.193 178.843 176.600 0.083 0.000 0.985 142 E CA 1.273 57.710 56.400 0.061 0.000 0.814 142 E CB -0.196 29.547 29.700 0.072 0.000 0.752 142 E HN 0.726 nan 8.360 nan 0.000 0.466 143 K N 0.886 121.320 120.400 0.058 0.000 2.020 143 K HA -0.236 4.084 4.320 -0.000 0.000 0.212 143 K C 2.195 178.874 176.600 0.133 0.000 1.050 143 K CA 1.434 57.801 56.287 0.133 0.000 0.929 143 K CB 0.148 32.684 32.500 0.061 0.000 0.714 143 K HN -0.020 nan 8.250 nan 0.000 0.443 144 Q N 0.181 119.941 119.800 -0.068 0.000 2.167 144 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 144 Q C 2.251 178.205 176.000 -0.078 0.000 0.970 144 Q CA 1.016 56.721 55.803 -0.162 0.000 0.855 144 Q CB -0.229 28.240 28.738 -0.449 0.000 0.911 144 Q HN 0.213 nan 8.270 nan 0.000 0.438 145 V N -0.025 119.876 119.914 -0.023 0.000 2.295 145 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 145 V C 1.922 178.084 176.094 0.113 0.000 1.049 145 V CA 1.803 64.152 62.300 0.082 0.000 1.024 145 V CB -0.751 31.144 31.823 0.120 0.000 0.648 145 V HN 0.455 nan 8.190 nan 0.000 0.447 146 W N 0.549 121.848 121.300 -0.001 0.000 2.335 146 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 146 W C 2.365 178.893 176.519 0.015 0.000 1.213 146 W CA 2.150 59.499 57.345 0.007 0.000 1.274 146 W CB -0.385 29.072 29.460 -0.004 0.000 1.148 146 W HN 0.155 nan 8.180 nan 0.000 0.498 147 M N -0.051 119.273 119.600 -0.461 0.000 2.086 147 M HA -0.234 4.246 4.480 -0.000 0.000 0.261 147 M C 2.249 178.346 176.300 -0.339 0.000 1.067 147 M CA 1.908 56.819 55.300 -0.649 0.000 1.116 147 M CB -0.940 31.453 32.600 -0.346 0.000 1.348 147 M HN 0.061 nan 8.290 nan 0.000 0.407 148 L N -0.860 120.270 121.223 -0.155 0.000 2.056 148 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 148 L C 2.567 179.431 176.870 -0.010 0.000 1.078 148 L CA 0.971 55.783 54.840 -0.048 0.000 0.749 148 L CB -0.603 41.478 42.059 0.037 0.000 0.901 148 L HN 0.251 nan 8.230 nan 0.000 0.433 149 S N -0.727 114.952 115.700 -0.034 0.000 2.383 149 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 149 S C 2.203 176.771 174.600 -0.054 0.000 1.026 149 S CA 1.393 59.589 58.200 -0.007 0.000 0.981 149 S CB -0.090 63.129 63.200 0.032 0.000 0.818 149 S HN 0.344 nan 8.310 nan 0.000 0.472 150 S N 0.502 116.086 115.700 -0.194 0.000 2.368 150 S HA -0.097 4.373 4.470 -0.000 0.000 0.224 150 S C 1.587 176.114 174.600 -0.121 0.000 1.029 150 S CA 1.026 59.099 58.200 -0.211 0.000 0.988 150 S CB -0.485 62.434 63.200 -0.469 0.000 0.838 150 S HN 0.673 nan 8.310 nan 0.000 0.462 151 Y N 2.102 122.274 120.300 -0.214 0.000 2.193 151 Y HA -0.113 4.437 4.550 -0.000 0.000 0.285 151 Y C 1.684 177.501 175.900 -0.139 0.000 1.166 151 Y CA 1.382 59.374 58.100 -0.180 0.000 1.181 151 Y CB -0.266 38.090 38.460 -0.174 0.000 0.976 151 Y HN 0.154 nan 8.280 nan 0.000 0.520 152 L N 0.016 121.285 121.223 0.077 0.000 2.554 152 L HA 0.108 4.448 4.340 -0.000 0.000 0.226 152 L C 1.638 178.477 176.870 -0.053 0.000 1.137 152 L CA 0.097 54.956 54.840 0.032 0.000 0.863 152 L CB -0.846 41.264 42.059 0.086 0.000 0.985 152 L HN 0.266 nan 8.230 nan 0.000 0.451 153 G N 0.000 108.756 108.800 -0.073 0.000 5.446 153 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 153 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 153 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925