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 1gqo_1_L DATA FIRST_RESID 1 DATA SEQUENCE PHFLILNGPN VNRLGSREPE VFGRQTLTDI ETDLFQFAEA LHIQLTFFQS DATA SEQUENCE NHEGDLIDAI HEAEEQYSGI VLNPGALSHY SYAIRDAVSS ISLPVVEVHL DATA SEQUENCE SNLYAREEFR HQSVIAPVAK GQIVGLGAEG YKLAVRYLLS Q 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.051 177.300 -0.415 0.000 1.155 1 P CA 0.000 62.931 63.100 -0.281 0.000 0.800 1 P CB 0.000 31.476 31.700 -0.373 0.000 0.726 2 H N -0.334 118.418 119.070 -0.530 0.000 2.547 2 H HA 0.691 5.247 4.556 -0.000 0.000 0.342 2 H C -1.095 174.020 175.328 -0.355 0.000 1.048 2 H CA -0.518 55.316 56.048 -0.357 0.000 1.204 2 H CB 0.994 30.723 29.762 -0.055 0.000 1.493 2 H HN 0.176 nan 8.280 nan 0.000 0.511 3 F N 3.867 124.036 119.950 0.366 0.000 2.577 3 F HA 0.300 4.827 4.527 -0.000 0.000 0.318 3 F C -0.699 174.965 175.800 -0.226 0.000 1.065 3 F CA -1.150 56.887 58.000 0.062 0.000 0.929 3 F CB 1.972 40.987 39.000 0.026 0.000 1.237 3 F HN 0.227 nan 8.300 nan 0.000 0.468 4 L N 4.206 125.232 121.223 -0.328 0.000 2.275 4 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 4 L C -0.992 175.720 176.870 -0.264 0.000 1.046 4 L CA -0.751 53.727 54.840 -0.603 0.000 0.805 4 L CB 0.872 42.442 42.059 -0.815 0.000 1.193 4 L HN 0.457 nan 8.230 nan 0.000 0.426 5 I N 6.878 127.279 120.570 -0.282 0.000 2.306 5 I HA 0.280 4.450 4.170 -0.000 0.000 0.288 5 I C -0.099 176.012 176.117 -0.011 0.000 1.036 5 I CA -0.242 60.973 61.300 -0.141 0.000 1.221 5 I CB 1.140 38.984 38.000 -0.259 0.000 1.385 5 I HN 0.477 nan 8.210 nan 0.000 0.472 6 L N 7.278 128.524 121.223 0.038 0.000 2.305 6 L HA 0.485 4.825 4.340 -0.000 0.000 0.284 6 L C -0.580 176.338 176.870 0.079 0.000 1.013 6 L CA -0.312 54.579 54.840 0.085 0.000 0.819 6 L CB 1.068 43.165 42.059 0.062 0.000 1.227 6 L HN 0.529 nan 8.230 nan 0.000 0.417 7 N N 3.074 121.811 118.700 0.062 0.000 2.342 7 N HA 0.458 5.198 4.740 -0.000 0.000 0.293 7 N C -0.092 175.404 175.510 -0.023 0.000 1.026 7 N CA -0.272 52.799 53.050 0.036 0.000 0.857 7 N CB 2.491 41.008 38.487 0.050 0.000 1.256 7 N HN 0.729 nan 8.380 nan 0.000 0.484 8 G N 1.166 109.954 108.800 -0.019 0.000 2.641 8 G HA2 0.431 4.391 3.960 -0.000 0.000 0.239 8 G HA3 0.431 4.391 3.960 -0.000 0.000 0.239 8 G C -2.628 172.256 174.900 -0.027 0.000 1.402 8 G CA -1.073 44.009 45.100 -0.031 0.000 1.046 8 G HN 0.279 nan 8.290 nan 0.000 0.565 9 P HA 0.040 nan 4.420 nan 0.000 0.264 9 P C -0.246 177.058 177.300 0.006 0.000 1.193 9 P CA 0.388 63.479 63.100 -0.014 0.000 0.763 9 P CB 0.630 32.321 31.700 -0.015 0.000 0.810 10 N N 0.403 119.104 118.700 0.001 0.000 2.972 10 N HA -0.142 4.598 4.740 -0.000 0.000 0.225 10 N C 0.960 176.478 175.510 0.014 0.000 0.883 10 N CA 1.001 54.058 53.050 0.011 0.000 1.010 10 N CB -1.904 36.602 38.487 0.031 0.000 1.052 10 N HN 0.201 nan 8.380 nan 0.000 0.598 11 V N 2.249 122.171 119.914 0.012 0.000 2.720 11 V HA -0.199 3.921 4.120 -0.000 0.000 0.256 11 V C 2.176 178.272 176.094 0.004 0.000 1.082 11 V CA 2.056 64.370 62.300 0.023 0.000 1.101 11 V CB -0.432 31.413 31.823 0.036 0.000 0.693 11 V HN 0.535 nan 8.190 nan 0.000 0.479 12 N N 0.726 119.417 118.700 -0.016 0.000 2.512 12 N HA -0.161 4.579 4.740 -0.000 0.000 0.183 12 N C 1.534 177.033 175.510 -0.018 0.000 1.073 12 N CA 0.783 53.816 53.050 -0.028 0.000 0.911 12 N CB -0.302 38.162 38.487 -0.039 0.000 0.964 12 N HN 0.355 nan 8.380 nan 0.000 0.447 13 R N -0.026 120.471 120.500 -0.006 0.000 2.317 13 R HA 0.193 4.533 4.340 -0.000 0.000 0.208 13 R C 0.022 176.323 176.300 0.002 0.000 0.914 13 R CA -0.684 55.415 56.100 -0.002 0.000 1.060 13 R CB -0.418 29.885 30.300 0.004 0.000 1.015 13 R HN 0.151 nan 8.270 nan 0.000 0.498 14 L N 0.987 122.213 121.223 0.005 0.000 2.640 14 L HA -0.068 4.272 4.340 -0.000 0.000 0.280 14 L C 1.532 178.402 176.870 -0.000 0.000 1.229 14 L CA 1.842 56.687 54.840 0.009 0.000 0.919 14 L CB -0.208 41.859 42.059 0.013 0.000 1.168 14 L HN 0.639 nan 8.230 nan 0.000 0.496 15 G N 2.545 111.346 108.800 0.002 0.000 2.490 15 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.214 15 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.214 15 G C 0.671 175.570 174.900 -0.002 0.000 1.151 15 G CA 0.140 45.238 45.100 -0.002 0.000 0.684 15 G HN 0.758 nan 8.290 nan 0.000 0.518 16 S N 0.975 116.674 115.700 -0.002 0.000 2.536 16 S HA 0.275 4.745 4.470 -0.000 0.000 0.290 16 S C 1.527 176.127 174.600 0.001 0.000 1.302 16 S CA 1.416 59.616 58.200 -0.001 0.000 1.037 16 S CB 0.355 63.556 63.200 0.001 0.000 0.804 16 S HN 1.050 nan 8.310 nan 0.000 0.506 17 R N -2.017 118.484 120.500 0.001 0.000 3.749 17 R HA -0.168 4.172 4.340 -0.000 0.000 0.476 17 R C 0.174 176.475 176.300 0.001 0.000 0.814 17 R CA 1.881 57.982 56.100 0.002 0.000 1.494 17 R CB -2.618 27.684 30.300 0.004 0.000 2.164 17 R HN 0.865 nan 8.270 nan 0.000 0.473 18 E N 1.583 121.783 120.200 -0.000 0.000 2.216 18 E HA 0.542 4.891 4.350 -0.000 0.000 0.279 18 E C -1.410 175.189 176.600 -0.002 0.000 0.997 18 E CA -1.322 55.078 56.400 -0.001 0.000 0.817 18 E CB 0.544 30.243 29.700 -0.002 0.000 1.096 18 E HN 0.021 nan 8.360 nan 0.000 0.393 19 P HA -0.078 nan 4.420 nan 0.000 0.212 19 P C 1.102 178.400 177.300 -0.003 0.000 1.174 19 P CA 3.635 66.733 63.100 -0.002 0.000 0.934 19 P CB 0.367 32.066 31.700 -0.002 0.000 0.791 20 E N -4.833 115.365 120.200 -0.004 0.000 1.661 20 E HA 0.013 4.362 4.350 -0.000 0.000 0.199 20 E C 0.747 177.344 176.600 -0.005 0.000 0.682 20 E CA 0.394 56.791 56.400 -0.005 0.000 1.423 20 E CB -1.530 28.167 29.700 -0.006 0.000 4.530 20 E HN 0.345 nan 8.360 nan 0.000 0.611 21 V N -0.564 119.347 119.914 -0.004 0.000 2.302 21 V HA 0.707 4.826 4.120 -0.000 0.000 0.244 21 V C 1.292 177.384 176.094 -0.003 0.000 1.160 21 V CA 1.881 64.179 62.300 -0.003 0.000 1.127 21 V CB -1.369 30.453 31.823 -0.003 0.000 1.253 21 V HN 2.283 nan 8.190 nan 0.000 0.496 22 F N 2.329 122.277 119.950 -0.004 0.000 1.142 22 F HA 0.170 4.697 4.527 -0.000 0.000 0.336 22 F C 2.143 177.941 175.800 -0.004 0.000 0.520 22 F CA 1.022 59.020 58.000 -0.004 0.000 2.650 22 F CB -1.559 37.440 39.000 -0.003 0.000 3.559 22 F HN 2.194 nan 8.300 nan 0.000 0.206 23 G N -0.213 108.584 108.800 -0.005 0.000 2.763 23 G HA2 0.207 4.167 3.960 -0.000 0.000 0.241 23 G HA3 0.207 4.167 3.960 -0.000 0.000 0.241 23 G C 1.465 176.361 174.900 -0.007 0.000 1.015 23 G CA 4.215 49.312 45.100 -0.007 0.000 0.724 23 G HN 3.407 nan 8.290 nan 0.000 0.618 24 R N -1.446 119.051 120.500 -0.006 0.000 4.157 24 R HA 0.155 4.495 4.340 -0.000 0.000 0.233 24 R C 0.258 176.553 176.300 -0.007 0.000 0.241 24 R CA 2.417 58.515 56.100 -0.004 0.000 0.842 24 R CB -1.496 28.803 30.300 -0.003 0.000 1.097 24 R HN 2.210 nan 8.270 nan 0.000 0.511 25 Q N 1.084 120.879 119.800 -0.008 0.000 2.305 25 Q HA 0.633 4.973 4.340 -0.000 0.000 0.271 25 Q C -0.098 175.891 176.000 -0.017 0.000 1.046 25 Q CA 0.043 55.838 55.803 -0.013 0.000 0.798 25 Q CB 2.416 31.149 28.738 -0.009 0.000 1.286 25 Q HN 1.491 nan 8.270 nan 0.000 0.435 26 T N 0.137 114.673 114.554 -0.030 0.000 2.912 26 T HA 0.283 4.633 4.350 -0.000 0.000 0.280 26 T C 0.935 175.601 174.700 -0.057 0.000 0.989 26 T CA -0.803 61.275 62.100 -0.037 0.000 0.995 26 T CB 0.927 69.769 68.868 -0.043 0.000 1.077 26 T HN 0.599 nan 8.240 nan 0.000 0.531 27 L N 0.934 122.118 121.223 -0.064 0.000 2.046 27 L HA 0.023 4.363 4.340 -0.000 0.000 0.208 27 L C 2.663 179.441 176.870 -0.154 0.000 1.077 27 L CA 2.133 56.913 54.840 -0.099 0.000 0.747 27 L CB -1.542 40.468 42.059 -0.082 0.000 0.896 27 L HN 0.970 nan 8.230 nan 0.000 0.432 28 T N -0.403 114.073 114.554 -0.130 0.000 2.665 28 T HA -0.205 4.144 4.350 -0.000 0.000 0.268 28 T C 1.529 176.138 174.700 -0.152 0.000 1.035 28 T CA 1.665 63.676 62.100 -0.149 0.000 1.151 28 T CB -0.356 68.452 68.868 -0.101 0.000 0.862 28 T HN 0.405 nan 8.240 nan 0.000 0.438 29 D N 0.709 121.044 120.400 -0.108 0.000 2.116 29 D HA -0.060 4.580 4.640 -0.000 0.000 0.193 29 D C 2.094 178.326 176.300 -0.113 0.000 0.998 29 D CA 0.914 54.860 54.000 -0.090 0.000 0.836 29 D CB -0.397 40.367 40.800 -0.060 0.000 0.951 29 D HN 0.355 nan 8.370 nan 0.000 0.449 30 I N 1.052 121.542 120.570 -0.134 0.000 2.163 30 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 30 I C 2.257 178.234 176.117 -0.233 0.000 1.085 30 I CA 1.180 62.384 61.300 -0.159 0.000 1.347 30 I CB -0.171 37.719 38.000 -0.182 0.000 1.044 30 I HN 0.042 nan 8.210 nan 0.000 0.408 31 E N -0.006 119.970 120.200 -0.375 0.000 2.110 31 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 31 E C 2.104 178.467 176.600 -0.396 0.000 0.988 31 E CA 1.749 57.734 56.400 -0.690 0.000 0.804 31 E CB -0.172 28.864 29.700 -1.106 0.000 0.745 31 E HN 0.469 nan 8.360 nan 0.000 0.458 32 T N 1.319 115.729 114.554 -0.240 0.000 2.652 32 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 32 T C 1.297 175.970 174.700 -0.045 0.000 1.039 32 T CA 1.664 63.693 62.100 -0.118 0.000 1.153 32 T CB -0.372 68.440 68.868 -0.093 0.000 0.863 32 T HN 0.095 nan 8.240 nan 0.000 0.428 33 D N 0.914 121.291 120.400 -0.038 0.000 2.123 33 D HA -0.034 4.606 4.640 -0.000 0.000 0.196 33 D C 2.066 178.416 176.300 0.083 0.000 0.992 33 D CA 0.721 54.731 54.000 0.016 0.000 0.833 33 D CB -0.378 40.418 40.800 -0.007 0.000 0.954 33 D HN 0.273 nan 8.370 nan 0.000 0.455 34 L N -0.510 120.765 121.223 0.086 0.000 2.109 34 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 34 L C 2.883 179.937 176.870 0.306 0.000 1.086 34 L CA 1.258 56.237 54.840 0.231 0.000 0.760 34 L CB -0.749 41.516 42.059 0.342 0.000 0.910 34 L HN 0.125 nan 8.230 nan 0.000 0.437 35 F N 0.089 120.178 119.950 0.231 0.000 2.171 35 F HA -0.237 4.290 4.527 -0.000 0.000 0.300 35 F C 2.459 178.341 175.800 0.137 0.000 1.090 35 F CA 1.956 60.079 58.000 0.205 0.000 1.293 35 F CB -0.959 38.121 39.000 0.134 0.000 1.013 35 F HN 0.183 nan 8.300 nan 0.000 0.486 36 Q N -1.242 118.628 119.800 0.116 0.000 2.167 36 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 36 Q C 2.064 178.132 176.000 0.114 0.000 0.970 36 Q CA 1.759 57.616 55.803 0.089 0.000 0.855 36 Q CB -0.547 28.237 28.738 0.076 0.000 0.911 36 Q HN 0.727 nan 8.270 nan 0.000 0.438 37 F N 0.989 120.957 119.950 0.030 0.000 2.075 37 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 37 F C 2.065 177.872 175.800 0.013 0.000 1.113 37 F CA 1.495 59.511 58.000 0.027 0.000 1.218 37 F CB -0.605 38.430 39.000 0.059 0.000 0.984 37 F HN 0.039 nan 8.300 nan 0.000 0.472 38 A N -0.175 122.692 122.820 0.077 0.000 1.902 38 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 38 A C 2.081 179.598 177.584 -0.113 0.000 1.181 38 A CA 1.870 53.900 52.037 -0.011 0.000 0.623 38 A CB -1.403 17.665 19.000 0.114 0.000 0.818 38 A HN 0.390 nan 8.150 nan 0.000 0.443 39 E N -0.600 119.564 120.200 -0.061 0.000 2.097 39 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 39 E C 2.195 178.647 176.600 -0.246 0.000 1.000 39 E CA 1.380 57.726 56.400 -0.089 0.000 0.804 39 E CB -0.602 29.081 29.700 -0.030 0.000 0.740 39 E HN 0.813 nan 8.360 nan 0.000 0.454 40 A N -0.643 121.999 122.820 -0.297 0.000 2.206 40 A HA 0.205 4.525 4.320 -0.000 0.000 0.211 40 A C 1.901 179.158 177.584 -0.545 0.000 1.158 40 A CA 0.703 52.494 52.037 -0.409 0.000 0.761 40 A CB -0.121 18.724 19.000 -0.258 0.000 0.801 40 A HN 0.456 nan 8.150 nan 0.000 0.473 41 L N -1.683 119.244 121.223 -0.494 0.000 2.808 41 L HA 0.198 4.538 4.340 -0.000 0.000 0.246 41 L C -0.256 176.488 176.870 -0.210 0.000 1.153 41 L CA -0.403 54.223 54.840 -0.356 0.000 0.956 41 L CB -0.436 41.429 42.059 -0.323 0.000 1.270 41 L HN 0.589 nan 8.230 nan 0.000 0.528 42 H N 0.280 119.295 119.070 -0.091 0.000 2.672 42 H HA -0.167 4.388 4.556 -0.000 0.000 0.325 42 H C -0.177 175.104 175.328 -0.078 0.000 1.158 42 H CA 0.718 56.723 56.048 -0.072 0.000 1.134 42 H CB -1.638 28.089 29.762 -0.059 0.000 1.553 42 H HN 0.489 nan 8.280 nan 0.000 0.419 43 I N -2.821 117.729 120.570 -0.033 0.000 3.002 43 I HA 0.528 4.698 4.170 -0.000 0.000 0.310 43 I C -0.332 175.724 176.117 -0.101 0.000 1.087 43 I CA -1.405 59.850 61.300 -0.075 0.000 1.017 43 I CB 2.139 40.106 38.000 -0.055 0.000 1.226 43 I HN 0.048 nan 8.210 nan 0.000 0.443 44 Q N 3.011 122.694 119.800 -0.195 0.000 2.274 44 Q HA 0.756 5.096 4.340 -0.000 0.000 0.260 44 Q C -1.407 174.480 176.000 -0.188 0.000 0.974 44 Q CA -0.790 54.844 55.803 -0.282 0.000 0.876 44 Q CB 2.854 31.205 28.738 -0.645 0.000 1.297 44 Q HN 0.521 nan 8.270 nan 0.000 0.446 45 L N 0.930 122.093 121.223 -0.101 0.000 2.401 45 L HA 0.625 4.965 4.340 -0.000 0.000 0.266 45 L C -0.597 176.248 176.870 -0.043 0.000 0.991 45 L CA -0.759 54.052 54.840 -0.048 0.000 0.818 45 L CB 2.515 44.457 42.059 -0.195 0.000 1.321 45 L HN 0.575 nan 8.230 nan 0.000 0.413 46 T N 1.548 116.077 114.554 -0.041 0.000 2.841 46 T HA 0.641 4.991 4.350 -0.000 0.000 0.283 46 T C -0.827 173.689 174.700 -0.307 0.000 1.000 46 T CA -0.325 61.784 62.100 0.014 0.000 0.977 46 T CB 1.023 70.040 68.868 0.248 0.000 0.979 46 T HN 0.095 nan 8.240 nan 0.000 0.446 47 F N 2.559 122.570 119.950 0.102 0.000 2.443 47 F HA 0.750 5.277 4.527 -0.000 0.000 0.335 47 F C -0.366 175.541 175.800 0.179 0.000 1.104 47 F CA -1.256 56.793 58.000 0.082 0.000 1.013 47 F CB 1.292 40.306 39.000 0.025 0.000 1.136 47 F HN 0.461 nan 8.300 nan 0.000 0.470 48 F N 3.566 123.597 119.950 0.135 0.000 2.588 48 F HA 0.387 4.914 4.527 -0.000 0.000 0.318 48 F C -1.367 174.475 175.800 0.069 0.000 1.155 48 F CA -0.456 57.593 58.000 0.082 0.000 0.967 48 F CB 1.418 40.440 39.000 0.037 0.000 1.236 48 F HN 0.391 nan 8.300 nan 0.000 0.455 49 Q N 4.439 123.845 119.800 -0.658 0.000 2.356 49 Q HA 0.658 4.998 4.340 -0.000 0.000 0.270 49 Q C -1.738 173.821 176.000 -0.736 0.000 1.058 49 Q CA -0.252 55.245 55.803 -0.509 0.000 0.802 49 Q CB 2.297 30.899 28.738 -0.226 0.000 1.303 49 Q HN 0.806 nan 8.270 nan 0.000 0.444 50 S N 2.861 118.313 115.700 -0.413 0.000 2.550 50 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 50 S C -0.506 174.069 174.600 -0.041 0.000 1.145 50 S CA -0.508 57.554 58.200 -0.230 0.000 0.852 50 S CB 0.982 64.096 63.200 -0.143 0.000 1.119 50 S HN 0.671 nan 8.310 nan 0.000 0.465 51 N N 1.295 120.030 118.700 0.057 0.000 2.336 51 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 51 N C -0.489 174.975 175.510 -0.077 0.000 1.113 51 N CA 0.314 53.356 53.050 -0.013 0.000 0.858 51 N CB -0.039 38.416 38.487 -0.054 0.000 0.970 51 N HN 0.593 nan 8.380 nan 0.000 0.471 52 H N 0.769 119.834 119.070 -0.009 0.000 2.552 52 H HA 0.065 4.621 4.556 -0.000 0.000 0.311 52 H C 0.876 176.207 175.328 0.005 0.000 1.071 52 H CA -0.145 55.909 56.048 0.009 0.000 1.307 52 H CB 1.994 31.773 29.762 0.029 0.000 1.416 52 H HN 0.226 nan 8.280 nan 0.000 0.464 53 E N 3.322 123.560 120.200 0.062 0.000 2.114 53 E HA -0.179 4.171 4.350 -0.000 0.000 0.199 53 E C 2.006 178.632 176.600 0.043 0.000 1.008 53 E CA 1.384 57.795 56.400 0.018 0.000 0.810 53 E CB -0.115 29.571 29.700 -0.024 0.000 0.739 53 E HN 0.921 nan 8.360 nan 0.000 0.456 54 G N 0.530 109.376 108.800 0.077 0.000 2.422 54 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 54 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 54 G C 1.199 176.127 174.900 0.047 0.000 1.146 54 G CA 0.993 46.124 45.100 0.052 0.000 0.769 54 G HN 0.253 nan 8.290 nan 0.000 0.547 55 D N 0.326 120.791 120.400 0.108 0.000 2.183 55 D HA -0.014 4.625 4.640 -0.000 0.000 0.203 55 D C 2.653 179.053 176.300 0.166 0.000 0.969 55 D CA 0.308 54.394 54.000 0.145 0.000 0.842 55 D CB -0.069 40.881 40.800 0.250 0.000 0.957 55 D HN 0.304 nan 8.370 nan 0.000 0.484 56 L N 0.185 121.484 121.223 0.127 0.000 2.109 56 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 56 L C 2.447 179.307 176.870 -0.017 0.000 1.086 56 L CA 0.580 55.476 54.840 0.094 0.000 0.760 56 L CB -0.320 41.766 42.059 0.045 0.000 0.910 56 L HN 0.006 nan 8.230 nan 0.000 0.437 57 I N 0.229 120.754 120.570 -0.076 0.000 2.113 57 I HA -0.311 3.859 4.170 -0.000 0.000 0.238 57 I C 2.261 178.153 176.117 -0.374 0.000 1.070 57 I CA 1.366 62.526 61.300 -0.233 0.000 1.332 57 I CB -0.450 37.427 38.000 -0.206 0.000 1.044 57 I HN 0.250 nan 8.210 nan 0.000 0.402 58 D N 1.147 121.413 120.400 -0.224 0.000 2.133 58 D HA -0.241 4.399 4.640 -0.000 0.000 0.192 58 D C 2.177 178.416 176.300 -0.102 0.000 1.001 58 D CA 1.877 55.791 54.000 -0.142 0.000 0.844 58 D CB -0.293 40.472 40.800 -0.059 0.000 0.944 58 D HN 0.421 nan 8.370 nan 0.000 0.447 59 A N 0.234 122.998 122.820 -0.094 0.000 1.930 59 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 59 A C 2.408 179.984 177.584 -0.015 0.000 1.175 59 A CA 0.815 52.802 52.037 -0.083 0.000 0.627 59 A CB -0.579 18.370 19.000 -0.084 0.000 0.815 59 A HN 0.209 nan 8.150 nan 0.000 0.443 60 I N -1.265 119.283 120.570 -0.037 0.000 2.286 60 I HA -0.232 3.938 4.170 -0.000 0.000 0.245 60 I C 2.346 178.532 176.117 0.115 0.000 1.104 60 I CA 1.316 62.630 61.300 0.023 0.000 1.397 60 I CB -0.469 37.531 38.000 -0.001 0.000 1.072 60 I HN 0.466 nan 8.210 nan 0.000 0.417 61 H N 0.187 119.270 119.070 0.021 0.000 2.352 61 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 61 H C 1.764 177.098 175.328 0.011 0.000 1.097 61 H CA 1.160 57.218 56.048 0.015 0.000 1.311 61 H CB 0.075 29.842 29.762 0.009 0.000 1.377 61 H HN 0.366 nan 8.280 nan 0.000 0.504 62 E N 0.324 120.603 120.200 0.131 0.000 2.427 62 E HA -0.016 4.334 4.350 -0.000 0.000 0.196 62 E C 2.167 178.800 176.600 0.054 0.000 1.028 62 E CA 0.338 56.773 56.400 0.058 0.000 0.864 62 E CB 0.211 29.920 29.700 0.015 0.000 0.813 62 E HN 0.434 nan 8.360 nan 0.000 0.514 63 A N 1.177 124.068 122.820 0.119 0.000 1.930 63 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 63 A C 2.032 179.689 177.584 0.123 0.000 1.175 63 A CA 1.572 53.744 52.037 0.224 0.000 0.627 63 A CB -0.346 18.809 19.000 0.258 0.000 0.815 63 A HN 0.190 nan 8.150 nan 0.000 0.443 64 E N 0.418 120.664 120.200 0.078 0.000 2.147 64 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 64 E C 1.508 178.105 176.600 -0.005 0.000 1.005 64 E CA 1.878 58.304 56.400 0.043 0.000 0.810 64 E CB -0.178 29.544 29.700 0.037 0.000 0.736 64 E HN 0.735 nan 8.360 nan 0.000 0.460 65 E N -1.157 119.017 120.200 -0.044 0.000 2.463 65 E HA 0.016 4.366 4.350 -0.000 0.000 0.193 65 E C 1.205 177.706 176.600 -0.165 0.000 1.041 65 E CA 0.064 56.415 56.400 -0.081 0.000 0.879 65 E CB 0.405 30.062 29.700 -0.072 0.000 0.997 65 E HN 0.299 nan 8.360 nan 0.000 0.478 66 Q N -0.931 118.707 119.800 -0.270 0.000 2.181 66 Q HA 0.081 4.421 4.340 -0.000 0.000 0.244 66 Q C -0.547 175.025 176.000 -0.713 0.000 0.745 66 Q CA -0.014 55.460 55.803 -0.548 0.000 0.934 66 Q CB 0.690 28.949 28.738 -0.797 0.000 1.220 66 Q HN 0.096 nan 8.270 nan 0.000 0.478 67 Y N -0.279 119.946 120.300 -0.125 0.000 2.621 67 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 67 Y C 0.910 176.812 175.900 0.003 0.000 1.074 67 Y CA -0.523 57.503 58.100 -0.123 0.000 1.149 67 Y CB 1.840 40.225 38.460 -0.126 0.000 1.302 67 Y HN 0.006 nan 8.280 nan 0.000 0.501 68 S N -1.222 114.631 115.700 0.255 0.000 2.539 68 S HA 0.612 5.082 4.470 -0.000 0.000 0.221 68 S C 0.309 175.133 174.600 0.373 0.000 0.987 68 S CA 0.109 58.459 58.200 0.249 0.000 0.929 68 S CB 0.202 63.517 63.200 0.191 0.000 0.832 68 S HN 1.043 nan 8.310 nan 0.000 0.492 69 G N 0.734 109.805 108.800 0.452 0.000 2.519 69 G HA2 0.543 4.503 3.960 -0.000 0.000 0.292 69 G HA3 0.543 4.503 3.960 -0.000 0.000 0.292 69 G C -1.852 173.132 174.900 0.138 0.000 1.507 69 G CA -0.908 44.347 45.100 0.259 0.000 0.806 69 G HN 0.228 nan 8.290 nan 0.000 0.523 70 I N 0.521 121.094 120.570 0.005 0.000 2.582 70 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 70 I C -0.561 175.519 176.117 -0.063 0.000 1.066 70 I CA -1.220 60.057 61.300 -0.038 0.000 1.053 70 I CB 2.442 40.430 38.000 -0.020 0.000 1.241 70 I HN 0.201 nan 8.210 nan 0.000 0.421 71 V N 6.452 126.331 119.914 -0.059 0.000 2.328 71 V HA 0.356 4.476 4.120 -0.000 0.000 0.278 71 V C -0.432 175.655 176.094 -0.011 0.000 1.021 71 V CA -0.516 61.761 62.300 -0.037 0.000 0.838 71 V CB 1.586 33.425 31.823 0.026 0.000 0.999 71 V HN 0.394 nan 8.190 nan 0.000 0.447 72 L N 5.217 126.404 121.223 -0.060 0.000 2.333 72 L HA 0.671 5.011 4.340 -0.000 0.000 0.280 72 L C -0.378 176.394 176.870 -0.162 0.000 1.004 72 L CA 0.020 54.819 54.840 -0.067 0.000 0.820 72 L CB 1.728 43.746 42.059 -0.068 0.000 1.247 72 L HN 0.581 nan 8.230 nan 0.000 0.416 73 N N 6.409 125.026 118.700 -0.139 0.000 2.682 73 N HA 0.454 5.194 4.740 -0.000 0.000 0.252 73 N C -2.397 173.032 175.510 -0.134 0.000 1.081 73 N CA -1.918 50.982 53.050 -0.251 0.000 0.844 73 N CB 1.800 40.197 38.487 -0.149 0.000 1.167 73 N HN 0.425 nan 8.380 nan 0.000 0.523 74 P HA 0.191 nan 4.420 nan 0.000 0.257 74 P C 0.797 178.071 177.300 -0.044 0.000 1.281 74 P CA 0.314 63.365 63.100 -0.082 0.000 0.826 74 P CB 0.111 31.750 31.700 -0.103 0.000 1.237 75 G N 1.508 110.314 108.800 0.010 0.000 2.574 75 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.282 75 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.282 75 G C 1.094 176.026 174.900 0.053 0.000 1.257 75 G CA 0.287 45.431 45.100 0.074 0.000 0.956 75 G HN 0.317 nan 8.290 nan 0.000 0.560 76 A N -0.707 122.159 122.820 0.077 0.000 2.216 76 A HA 0.317 4.637 4.320 -0.000 0.000 0.214 76 A C 2.515 180.094 177.584 -0.009 0.000 1.160 76 A CA 1.881 54.002 52.037 0.140 0.000 0.725 76 A CB -0.335 18.874 19.000 0.347 0.000 0.784 76 A HN 0.861 nan 8.150 nan 0.000 0.472 77 L N -0.846 120.258 121.223 -0.198 0.000 2.291 77 L HA -0.115 4.225 4.340 -0.000 0.000 0.214 77 L C 2.772 179.365 176.870 -0.461 0.000 1.120 77 L CA 1.027 55.556 54.840 -0.519 0.000 0.799 77 L CB -0.429 41.399 42.059 -0.385 0.000 0.925 77 L HN 0.529 nan 8.230 nan 0.000 0.446 78 S N -0.142 115.315 115.700 -0.404 0.000 2.372 78 S HA -0.243 4.227 4.470 -0.000 0.000 0.227 78 S C 1.953 176.315 174.600 -0.396 0.000 1.044 78 S CA 1.534 59.493 58.200 -0.401 0.000 1.050 78 S CB -0.280 62.654 63.200 -0.444 0.000 0.901 78 S HN 0.527 nan 8.310 nan 0.000 0.447 79 H N -0.782 118.327 119.070 0.064 0.000 2.547 79 H HA 0.094 4.650 4.556 -0.000 0.000 0.272 79 H C 1.344 176.747 175.328 0.125 0.000 0.989 79 H CA 1.382 57.506 56.048 0.128 0.000 1.214 79 H CB -0.341 29.592 29.762 0.285 0.000 1.389 79 H HN 0.930 nan 8.280 nan 0.000 0.577 80 Y N -2.591 117.632 120.300 -0.129 0.000 2.648 80 Y HA 0.395 4.945 4.550 -0.000 0.000 0.270 80 Y C 0.485 176.211 175.900 -0.290 0.000 1.043 80 Y CA -0.424 57.546 58.100 -0.218 0.000 1.238 80 Y CB 0.215 38.627 38.460 -0.080 0.000 1.385 80 Y HN -0.080 nan 8.280 nan 0.000 0.569 81 S N 1.433 116.816 115.700 -0.529 0.000 2.681 81 S HA 0.232 4.702 4.470 -0.000 0.000 0.313 81 S C 0.332 174.809 174.600 -0.205 0.000 1.137 81 S CA -0.467 57.514 58.200 -0.364 0.000 1.045 81 S CB -0.488 62.482 63.200 -0.382 0.000 1.208 81 S HN 0.487 nan 8.310 nan 0.000 0.523 82 Y N 2.998 123.291 120.300 -0.011 0.000 2.352 82 Y HA -0.112 4.438 4.550 -0.000 0.000 0.292 82 Y C 2.499 178.402 175.900 0.006 0.000 1.136 82 Y CA 0.954 59.061 58.100 0.012 0.000 1.227 82 Y CB -0.094 38.388 38.460 0.036 0.000 0.991 82 Y HN 0.817 nan 8.280 nan 0.000 0.545 83 A N 0.182 123.077 122.820 0.126 0.000 1.933 83 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 83 A C 2.107 179.714 177.584 0.040 0.000 1.175 83 A CA 1.474 53.558 52.037 0.078 0.000 0.628 83 A CB -0.846 18.185 19.000 0.052 0.000 0.814 83 A HN 0.514 nan 8.150 nan 0.000 0.444 84 I N -1.104 119.463 120.570 -0.005 0.000 2.353 84 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 84 I C 2.656 178.781 176.117 0.012 0.000 1.119 84 I CA 1.212 62.499 61.300 -0.022 0.000 1.417 84 I CB -0.316 37.642 38.000 -0.069 0.000 1.078 84 I HN 0.394 nan 8.210 nan 0.000 0.421 85 R N 1.334 121.852 120.500 0.031 0.000 2.082 85 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 85 R C 1.731 178.079 176.300 0.080 0.000 1.136 85 R CA 2.408 58.547 56.100 0.064 0.000 0.935 85 R CB -0.325 30.049 30.300 0.124 0.000 0.842 85 R HN 0.240 nan 8.270 nan 0.000 0.430 86 D N 0.184 120.642 120.400 0.097 0.000 2.218 86 D HA -0.098 4.542 4.640 -0.000 0.000 0.204 86 D C 1.664 178.030 176.300 0.111 0.000 0.976 86 D CA 1.328 55.385 54.000 0.094 0.000 0.853 86 D CB -0.162 40.694 40.800 0.093 0.000 0.939 86 D HN 0.434 nan 8.370 nan 0.000 0.481 87 A N 0.339 123.232 122.820 0.121 0.000 1.855 87 A HA -0.124 4.196 4.320 -0.000 0.000 0.215 87 A C 2.493 180.158 177.584 0.135 0.000 1.191 87 A CA 1.160 53.306 52.037 0.181 0.000 0.613 87 A CB -0.824 18.207 19.000 0.051 0.000 0.829 87 A HN 0.126 nan 8.150 nan 0.000 0.442 88 V N 0.125 120.086 119.914 0.079 0.000 2.282 88 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 88 V C 2.786 178.920 176.094 0.066 0.000 1.057 88 V CA 2.464 64.802 62.300 0.064 0.000 1.032 88 V CB -0.878 30.969 31.823 0.041 0.000 0.645 88 V HN 0.556 nan 8.190 nan 0.000 0.447 89 S N 0.376 116.114 115.700 0.064 0.000 2.399 89 S HA -0.152 4.318 4.470 -0.000 0.000 0.231 89 S C 2.048 176.677 174.600 0.049 0.000 1.022 89 S CA 1.531 59.763 58.200 0.054 0.000 0.983 89 S CB -0.307 62.924 63.200 0.052 0.000 0.803 89 S HN 0.821 nan 8.310 nan 0.000 0.480 90 S N 1.094 116.828 115.700 0.057 0.000 2.603 90 S HA 0.154 4.624 4.470 -0.000 0.000 0.220 90 S C 0.547 175.162 174.600 0.026 0.000 0.967 90 S CA -0.454 57.764 58.200 0.030 0.000 0.920 90 S CB -0.800 62.409 63.200 0.014 0.000 0.773 90 S HN 0.585 nan 8.310 nan 0.000 0.529 91 I N -1.431 119.170 120.570 0.052 0.000 2.863 91 I HA 0.650 4.820 4.170 -0.000 0.000 0.311 91 I C 0.833 176.978 176.117 0.046 0.000 1.026 91 I CA -0.756 60.575 61.300 0.051 0.000 1.077 91 I CB 1.971 40.019 38.000 0.079 0.000 1.262 91 I HN 0.043 nan 8.210 nan 0.000 0.461 92 S N 3.069 118.795 115.700 0.043 0.000 2.556 92 S HA 0.373 4.843 4.470 -0.000 0.000 0.216 92 S C 0.509 175.141 174.600 0.053 0.000 0.970 92 S CA -0.517 57.708 58.200 0.042 0.000 0.912 92 S CB -0.491 62.729 63.200 0.033 0.000 0.790 92 S HN 0.553 nan 8.310 nan 0.000 0.504 93 L N 2.475 123.737 121.223 0.065 0.000 2.453 93 L HA 0.410 4.750 4.340 -0.000 0.000 0.261 93 L C -2.197 174.717 176.870 0.073 0.000 1.179 93 L CA -2.194 52.693 54.840 0.079 0.000 0.813 93 L CB -0.104 42.015 42.059 0.101 0.000 1.110 93 L HN 0.058 nan 8.230 nan 0.000 0.466 94 P HA 0.175 nan 4.420 nan 0.000 0.276 94 P C -0.969 176.366 177.300 0.058 0.000 1.243 94 P CA -0.118 63.029 63.100 0.080 0.000 0.768 94 P CB 1.219 32.976 31.700 0.095 0.000 0.856 95 V N 4.438 124.379 119.914 0.045 0.000 2.540 95 V HA 0.341 4.461 4.120 -0.000 0.000 0.302 95 V C 0.127 176.213 176.094 -0.015 0.000 1.035 95 V CA -0.767 61.539 62.300 0.010 0.000 0.873 95 V CB 2.369 34.196 31.823 0.007 0.000 0.992 95 V HN 0.258 nan 8.190 nan 0.000 0.428 96 V N 3.558 123.442 119.914 -0.050 0.000 2.409 96 V HA 0.405 4.525 4.120 -0.000 0.000 0.291 96 V C 0.030 176.057 176.094 -0.111 0.000 1.020 96 V CA -0.631 61.611 62.300 -0.097 0.000 0.848 96 V CB 1.641 33.391 31.823 -0.122 0.000 0.990 96 V HN 0.963 nan 8.190 nan 0.000 0.430 97 E N 3.458 123.591 120.200 -0.112 0.000 2.313 97 E HA 0.574 4.924 4.350 -0.000 0.000 0.276 97 E C -1.407 175.071 176.600 -0.204 0.000 1.031 97 E CA -0.283 56.030 56.400 -0.144 0.000 0.857 97 E CB 1.603 31.261 29.700 -0.070 0.000 1.040 97 E HN 0.493 nan 8.360 nan 0.000 0.408 98 V N 4.960 124.657 119.914 -0.362 0.000 2.709 98 V HA 0.341 4.461 4.120 -0.000 0.000 0.308 98 V C -0.830 174.866 176.094 -0.663 0.000 1.062 98 V CA -0.791 61.248 62.300 -0.435 0.000 0.901 98 V CB 2.019 33.513 31.823 -0.548 0.000 1.003 98 V HN 0.715 nan 8.190 nan 0.000 0.425 99 H N 4.052 122.985 119.070 -0.227 0.000 2.679 99 H HA 0.417 4.973 4.556 -0.000 0.000 0.360 99 H C 0.048 175.272 175.328 -0.173 0.000 1.105 99 H CA -0.538 55.402 56.048 -0.181 0.000 1.196 99 H CB 2.651 32.328 29.762 -0.142 0.000 1.636 99 H HN 0.422 nan 8.280 nan 0.000 0.531 100 L N 1.588 122.792 121.223 -0.031 0.000 2.072 100 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 100 L C 1.307 178.166 176.870 -0.018 0.000 1.079 100 L CA 1.091 55.912 54.840 -0.030 0.000 0.752 100 L CB -0.164 41.903 42.059 0.012 0.000 0.906 100 L HN 0.500 nan 8.230 nan 0.000 0.436 101 S N -0.957 114.736 115.700 -0.012 0.000 2.669 101 S HA 0.164 4.634 4.470 -0.000 0.000 0.270 101 S C 0.265 174.816 174.600 -0.080 0.000 1.225 101 S CA -0.751 57.426 58.200 -0.038 0.000 0.991 101 S CB 0.666 63.841 63.200 -0.042 0.000 0.987 101 S HN 0.188 nan 8.310 nan 0.000 0.552 102 N N 1.026 119.675 118.700 -0.085 0.000 2.605 102 N HA 0.142 4.882 4.740 -0.000 0.000 0.258 102 N C 0.887 176.267 175.510 -0.216 0.000 1.156 102 N CA -0.386 52.591 53.050 -0.121 0.000 1.008 102 N CB -0.822 37.636 38.487 -0.049 0.000 1.354 102 N HN 0.693 nan 8.380 nan 0.000 0.509 103 L N 2.226 123.222 121.223 -0.377 0.000 2.189 103 L HA -0.252 4.088 4.340 -0.000 0.000 0.214 103 L C 1.196 177.803 176.870 -0.439 0.000 1.097 103 L CA 1.306 55.878 54.840 -0.447 0.000 0.764 103 L CB -0.652 41.039 42.059 -0.614 0.000 0.900 103 L HN 0.540 nan 8.230 nan 0.000 0.436 104 Y N -0.010 120.136 120.300 -0.257 0.000 2.483 104 Y HA -0.127 4.423 4.550 -0.000 0.000 0.291 104 Y C 2.401 178.077 175.900 -0.374 0.000 1.143 104 Y CA 0.401 58.181 58.100 -0.533 0.000 1.289 104 Y CB -0.312 37.910 38.460 -0.396 0.000 0.983 104 Y HN 0.175 nan 8.280 nan 0.000 0.556 105 A N -0.395 122.386 122.820 -0.065 0.000 2.348 105 A HA 0.239 4.559 4.320 -0.000 0.000 0.224 105 A C 1.126 178.721 177.584 0.019 0.000 1.227 105 A CA -0.238 51.793 52.037 -0.010 0.000 0.885 105 A CB 0.021 19.011 19.000 -0.018 0.000 0.933 105 A HN 0.242 nan 8.150 nan 0.000 0.506 106 R N -0.227 120.291 120.500 0.031 0.000 3.139 106 R HA 0.465 4.805 4.340 -0.000 0.000 0.218 106 R C -0.704 175.567 176.300 -0.048 0.000 1.637 106 R CA -0.948 55.134 56.100 -0.030 0.000 0.971 106 R CB 0.011 30.235 30.300 -0.125 0.000 2.211 106 R HN 0.183 nan 8.270 nan 0.000 0.535 107 E N 1.675 121.732 120.200 -0.238 0.000 2.437 107 E HA -0.112 4.238 4.350 -0.000 0.000 0.263 107 E C 0.549 176.749 176.600 -0.667 0.000 1.030 107 E CA 0.318 56.509 56.400 -0.347 0.000 0.934 107 E CB 0.426 29.936 29.700 -0.316 0.000 0.943 107 E HN 0.499 nan 8.360 nan 0.000 0.444 108 E N 1.990 121.789 120.200 -0.669 0.000 2.147 108 E HA -0.275 4.075 4.350 -0.000 0.000 0.199 108 E C 1.456 177.656 176.600 -0.667 0.000 1.005 108 E CA 1.482 57.309 56.400 -0.954 0.000 0.810 108 E CB -0.156 29.317 29.700 -0.377 0.000 0.736 108 E HN 0.703 nan 8.360 nan 0.000 0.460 109 F N -0.220 119.497 119.950 -0.389 0.000 2.451 109 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 109 F C 1.793 177.305 175.800 -0.480 0.000 1.101 109 F CA 0.479 58.302 58.000 -0.295 0.000 1.436 109 F CB -0.218 38.665 39.000 -0.196 0.000 1.074 109 F HN -0.176 nan 8.300 nan 0.000 0.553 110 R N -0.187 119.572 120.500 -1.235 0.000 2.313 110 R HA 0.057 4.397 4.340 -0.000 0.000 0.199 110 R C 1.016 177.011 176.300 -0.509 0.000 0.958 110 R CA 0.515 55.842 56.100 -1.288 0.000 1.047 110 R CB -0.677 29.032 30.300 -0.986 0.000 0.955 110 R HN 0.569 nan 8.270 nan 0.000 0.481 111 H N -0.055 118.806 119.070 -0.348 0.000 2.547 111 H HA 0.027 4.583 4.556 -0.000 0.000 0.266 111 H C 0.475 175.840 175.328 0.062 0.000 0.988 111 H CA -0.079 55.938 56.048 -0.051 0.000 1.147 111 H CB 0.357 30.137 29.762 0.030 0.000 1.365 111 H HN 0.177 nan 8.280 nan 0.000 0.589 112 Q N 0.924 120.809 119.800 0.142 0.000 2.397 112 Q HA 0.336 4.676 4.340 -0.000 0.000 0.275 112 Q C -1.367 174.775 176.000 0.236 0.000 1.090 112 Q CA -0.869 55.043 55.803 0.182 0.000 0.809 112 Q CB 2.557 31.384 28.738 0.148 0.000 1.362 112 Q HN 0.039 nan 8.270 nan 0.000 0.431 113 S N 2.004 117.804 115.700 0.167 0.000 2.449 113 S HA 0.299 4.769 4.470 -0.000 0.000 0.310 113 S C 0.568 175.206 174.600 0.063 0.000 1.096 113 S CA -0.368 57.900 58.200 0.113 0.000 1.095 113 S CB 1.281 64.533 63.200 0.086 0.000 1.007 113 S HN 0.737 nan 8.310 nan 0.000 0.474 114 V N 4.261 124.165 119.914 -0.016 0.000 3.510 114 V HA 0.253 4.373 4.120 -0.000 0.000 0.270 114 V C 1.140 177.240 176.094 0.009 0.000 1.201 114 V CA 0.938 63.219 62.300 -0.032 0.000 1.166 114 V CB -1.078 30.534 31.823 -0.351 0.000 0.825 114 V HN 0.869 nan 8.190 nan 0.000 0.484 115 I N 0.422 120.990 120.570 -0.002 0.000 3.172 115 I HA 0.239 4.408 4.170 -0.000 0.000 0.278 115 I C 2.751 178.883 176.117 0.026 0.000 1.174 115 I CA 0.870 62.175 61.300 0.007 0.000 1.445 115 I CB -0.325 37.660 38.000 -0.025 0.000 1.175 115 I HN 0.257 nan 8.210 nan 0.000 0.447 116 A N 2.041 124.881 122.820 0.032 0.000 1.948 116 A HA -0.135 4.185 4.320 -0.000 0.000 0.220 116 A C -0.030 177.574 177.584 0.034 0.000 1.177 116 A CA 1.812 53.868 52.037 0.032 0.000 0.636 116 A CB -1.919 17.110 19.000 0.048 0.000 0.815 116 A HN 0.261 nan 8.150 nan 0.000 0.449 117 P HA -0.137 nan 4.420 nan 0.000 0.216 117 P C 1.361 178.685 177.300 0.040 0.000 1.150 117 P CA 1.951 65.079 63.100 0.047 0.000 0.843 117 P CB -0.207 31.533 31.700 0.066 0.000 0.787 118 V N -5.537 114.402 119.914 0.043 0.000 3.621 118 V HA 0.529 4.649 4.120 -0.000 0.000 0.285 118 V C 0.814 176.927 176.094 0.031 0.000 1.346 118 V CA 0.121 62.445 62.300 0.040 0.000 1.104 118 V CB -0.924 30.928 31.823 0.048 0.000 0.913 118 V HN -0.038 nan 8.190 nan 0.000 0.432 119 A N 0.557 123.389 122.820 0.021 0.000 2.274 119 A HA 0.612 4.931 4.320 -0.000 0.000 0.297 119 A C 1.359 178.946 177.584 0.005 0.000 1.191 119 A CA -0.437 51.606 52.037 0.011 0.000 0.889 119 A CB 0.591 19.587 19.000 -0.008 0.000 1.294 119 A HN 0.098 nan 8.150 nan 0.000 0.506 120 K N -0.582 119.817 120.400 -0.001 0.000 2.062 120 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 120 K C 0.942 177.489 176.600 -0.088 0.000 1.051 120 K CA 1.413 57.695 56.287 -0.009 0.000 0.941 120 K CB -0.249 32.272 32.500 0.034 0.000 0.719 120 K HN 0.919 nan 8.250 nan 0.000 0.440 121 G N -0.526 108.199 108.800 -0.126 0.000 2.427 121 G HA2 0.304 4.264 3.960 -0.000 0.000 0.306 121 G HA3 0.304 4.264 3.960 -0.000 0.000 0.306 121 G C -1.871 172.956 174.900 -0.122 0.000 1.280 121 G CA -0.588 44.423 45.100 -0.148 0.000 0.837 121 G HN 0.041 nan 8.290 nan 0.000 0.482 122 Q N -0.866 118.869 119.800 -0.107 0.000 2.353 122 Q HA 0.628 4.968 4.340 -0.000 0.000 0.275 122 Q C -1.789 174.175 176.000 -0.061 0.000 1.029 122 Q CA -0.763 55.002 55.803 -0.064 0.000 0.848 122 Q CB 2.308 31.054 28.738 0.012 0.000 1.390 122 Q HN 0.580 nan 8.270 nan 0.000 0.401 123 I N 3.006 123.535 120.570 -0.068 0.000 2.418 123 I HA 0.542 4.712 4.170 -0.000 0.000 0.287 123 I C -0.882 175.217 176.117 -0.030 0.000 1.008 123 I CA -1.044 60.219 61.300 -0.061 0.000 1.104 123 I CB 1.903 39.839 38.000 -0.106 0.000 1.264 123 I HN 0.304 nan 8.210 nan 0.000 0.438 124 V N 4.454 124.373 119.914 0.008 0.000 2.638 124 V HA 0.672 4.792 4.120 -0.000 0.000 0.306 124 V C 0.717 176.803 176.094 -0.013 0.000 1.052 124 V CA -0.002 62.295 62.300 -0.004 0.000 0.885 124 V CB 1.520 33.319 31.823 -0.040 0.000 0.999 124 V HN 1.066 nan 8.190 nan 0.000 0.424 125 G N 3.814 112.592 108.800 -0.037 0.000 2.175 125 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 125 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 125 G C 0.367 175.252 174.900 -0.024 0.000 0.982 125 G CA 0.256 45.337 45.100 -0.031 0.000 0.641 125 G HN 0.664 nan 8.290 nan 0.000 0.527 126 L N 1.307 122.511 121.223 -0.031 0.000 2.688 126 L HA 0.454 4.794 4.340 -0.000 0.000 0.234 126 L C 1.843 178.696 176.870 -0.029 0.000 1.192 126 L CA 0.192 55.015 54.840 -0.029 0.000 0.984 126 L CB -0.773 41.266 42.059 -0.034 0.000 1.232 126 L HN 0.875 nan 8.230 nan 0.000 0.465 127 G N 0.802 109.587 108.800 -0.025 0.000 2.633 127 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.263 127 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.263 127 G C 0.861 175.764 174.900 0.006 0.000 1.310 127 G CA 0.081 45.178 45.100 -0.006 0.000 0.914 127 G HN 0.334 nan 8.290 nan 0.000 0.569 128 A N -1.188 121.663 122.820 0.053 0.000 2.121 128 A HA 0.140 4.459 4.320 -0.000 0.000 0.218 128 A C 2.090 179.738 177.584 0.107 0.000 1.154 128 A CA 2.338 54.464 52.037 0.147 0.000 0.679 128 A CB -0.405 18.665 19.000 0.117 0.000 0.795 128 A HN 1.128 nan 8.150 nan 0.000 0.458 129 E N 0.348 120.556 120.200 0.013 0.000 2.209 129 E HA -0.104 4.245 4.350 -0.000 0.000 0.196 129 E C 1.917 178.482 176.600 -0.058 0.000 0.993 129 E CA 1.351 57.725 56.400 -0.043 0.000 0.819 129 E CB -0.726 28.948 29.700 -0.042 0.000 0.745 129 E HN 0.451 nan 8.360 nan 0.000 0.477 130 G N -0.816 107.944 108.800 -0.066 0.000 2.469 130 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 130 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 130 G C 1.260 176.080 174.900 -0.133 0.000 1.136 130 G CA 1.102 46.125 45.100 -0.128 0.000 0.759 130 G HN 0.385 nan 8.290 nan 0.000 0.562 131 Y N 0.626 120.869 120.300 -0.094 0.000 2.242 131 Y HA -0.005 4.545 4.550 -0.000 0.000 0.291 131 Y C 2.947 178.770 175.900 -0.127 0.000 1.137 131 Y CA 1.443 59.493 58.100 -0.083 0.000 1.181 131 Y CB 0.092 38.525 38.460 -0.045 0.000 0.989 131 Y HN 0.117 nan 8.280 nan 0.000 0.527 132 K N 0.054 120.397 120.400 -0.095 0.000 2.031 132 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 132 K C 1.919 178.426 176.600 -0.155 0.000 1.049 132 K CA 1.228 57.252 56.287 -0.438 0.000 0.939 132 K CB -0.352 31.621 32.500 -0.878 0.000 0.717 132 K HN 0.272 nan 8.250 nan 0.000 0.438 133 L N 0.636 121.803 121.223 -0.094 0.000 2.081 133 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 133 L C 2.579 179.472 176.870 0.037 0.000 1.080 133 L CA 1.314 56.153 54.840 -0.003 0.000 0.754 133 L CB -0.657 41.388 42.059 -0.023 0.000 0.893 133 L HN 0.241 nan 8.230 nan 0.000 0.433 134 A N -0.463 122.357 122.820 0.001 0.000 1.898 134 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 134 A C 2.342 179.942 177.584 0.026 0.000 1.181 134 A CA 1.433 53.472 52.037 0.004 0.000 0.620 134 A CB -0.714 18.251 19.000 -0.058 0.000 0.819 134 A HN 0.174 nan 8.150 nan 0.000 0.442 135 V N 0.202 120.142 119.914 0.043 0.000 2.332 135 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 135 V C 2.651 178.822 176.094 0.128 0.000 1.055 135 V CA 2.331 64.669 62.300 0.063 0.000 1.038 135 V CB -0.821 31.170 31.823 0.279 0.000 0.651 135 V HN 0.537 nan 8.190 nan 0.000 0.450 136 R N -1.197 119.434 120.500 0.218 0.000 2.096 136 R HA -0.204 4.136 4.340 -0.000 0.000 0.235 136 R C 2.326 178.702 176.300 0.127 0.000 1.127 136 R CA 2.064 58.283 56.100 0.198 0.000 0.968 136 R CB -0.535 29.898 30.300 0.222 0.000 0.861 136 R HN 0.685 nan 8.270 nan 0.000 0.440 137 Y N 1.123 121.426 120.300 0.004 0.000 2.163 137 Y HA -0.192 4.358 4.550 -0.000 0.000 0.288 137 Y C 1.877 177.751 175.900 -0.043 0.000 1.136 137 Y CA 1.215 59.305 58.100 -0.017 0.000 1.147 137 Y CB -0.257 38.179 38.460 -0.040 0.000 0.987 137 Y HN -0.115 nan 8.280 nan 0.000 0.509 138 L N 0.404 121.540 121.223 -0.144 0.000 2.042 138 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 138 L C 2.462 179.236 176.870 -0.160 0.000 1.076 138 L CA 1.581 56.218 54.840 -0.339 0.000 0.749 138 L CB -1.383 40.243 42.059 -0.722 0.000 0.893 138 L HN 0.399 nan 8.230 nan 0.000 0.432 139 L N -0.948 120.281 121.223 0.009 0.000 2.056 139 L HA -0.202 4.138 4.340 -0.000 0.000 0.207 139 L C 2.530 179.410 176.870 0.017 0.000 1.078 139 L CA 1.446 56.381 54.840 0.158 0.000 0.749 139 L CB -0.453 41.716 42.059 0.183 0.000 0.901 139 L HN 0.430 nan 8.230 nan 0.000 0.433 140 S N -1.194 114.462 115.700 -0.073 0.000 2.547 140 S HA -0.078 4.392 4.470 -0.000 0.000 0.235 140 S C 1.032 175.534 174.600 -0.164 0.000 0.980 140 S CA 0.345 58.485 58.200 -0.100 0.000 0.941 140 S CB -0.103 63.049 63.200 -0.081 0.000 0.763 140 S HN 0.320 nan 8.310 nan 0.000 0.532 141 Q N 0.000 119.661 119.800 -0.231 0.000 2.315 141 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 141 Q CA 0.000 55.693 55.803 -0.184 0.000 1.022 141 Q CB 0.000 28.576 28.738 -0.271 0.000 1.108 141 Q HN 0.000 nan 8.270 nan 0.000 0.481