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 1qd9_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKAVHTKHAP AAIGPYSQGI IVNNMFYSSG QIPLTPSGEM VNGDIKEQTH DATA SEQUENCE QVFSNLKAVL EEAGASFETV VKATVFIADM EQFAEVNEVY GQYFDTHKPA DATA SEQUENCE RSCVEVARLP KDALVEIEVI ALVK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.731 174.700 0.052 0.000 1.109 2 T CA 0.000 62.130 62.100 0.051 0.000 1.349 2 T CB 0.000 68.891 68.868 0.038 0.000 0.612 3 K N 2.155 122.598 120.400 0.071 0.000 2.568 3 K HA 0.827 5.149 4.320 0.004 0.000 0.273 3 K C -0.939 175.718 176.600 0.096 0.000 0.951 3 K CA -1.204 55.125 56.287 0.069 0.000 0.854 3 K CB 1.567 34.104 32.500 0.062 0.000 1.424 3 K HN 0.694 nan 8.250 nan 0.000 0.427 4 A N 1.556 124.427 122.820 0.085 0.000 2.351 4 A HA 0.522 4.844 4.320 0.004 0.000 0.257 4 A C -0.388 177.277 177.584 0.135 0.000 1.087 4 A CA -0.619 51.483 52.037 0.109 0.000 0.798 4 A CB 0.738 19.783 19.000 0.075 0.000 1.033 4 A HN 0.402 nan 8.150 nan 0.000 0.488 5 V N 2.232 122.257 119.914 0.185 0.000 2.483 5 V HA 0.472 4.595 4.120 0.004 0.000 0.295 5 V C -0.515 175.695 176.094 0.193 0.000 1.035 5 V CA -0.226 62.181 62.300 0.177 0.000 0.896 5 V CB 1.352 33.323 31.823 0.248 0.000 0.986 5 V HN 1.031 nan 8.190 nan 0.000 0.447 6 H N 2.084 121.179 119.070 0.042 0.000 2.877 6 H HA 0.662 5.221 4.556 0.004 0.000 0.347 6 H C -0.811 174.517 175.328 0.002 0.000 1.042 6 H CA -0.124 55.937 56.048 0.021 0.000 1.276 6 H CB 1.969 31.731 29.762 0.001 0.000 1.681 6 H HN 0.693 nan 8.280 nan 0.000 0.521 7 T N 3.308 117.389 114.554 -0.788 0.000 2.952 7 T HA 0.227 4.580 4.350 0.004 0.000 0.305 7 T C 0.592 174.923 174.700 -0.615 0.000 1.064 7 T CA -0.539 61.213 62.100 -0.580 0.000 1.008 7 T CB 0.813 69.562 68.868 -0.198 0.000 1.078 7 T HN 0.820 nan 8.240 nan 0.000 0.459 8 K N 2.595 122.672 120.400 -0.539 0.000 2.504 8 K HA 0.005 4.327 4.320 0.004 0.000 0.195 8 K C 0.676 177.059 176.600 -0.360 0.000 1.036 8 K CA 0.862 56.918 56.287 -0.386 0.000 0.984 8 K CB -0.098 32.188 32.500 -0.357 0.000 0.788 8 K HN 0.585 nan 8.250 nan 0.000 0.488 9 H N 0.544 119.560 119.070 -0.089 0.000 2.533 9 H HA 0.327 4.885 4.556 0.004 0.000 0.271 9 H C 0.171 175.485 175.328 -0.023 0.000 1.000 9 H CA 0.424 56.445 56.048 -0.044 0.000 1.149 9 H CB 0.334 30.068 29.762 -0.047 0.000 1.375 9 H HN 0.374 nan 8.280 nan 0.000 0.582 10 A N 1.113 123.955 122.820 0.037 0.000 2.469 10 A HA 0.556 4.879 4.320 0.004 0.000 0.299 10 A C -2.680 174.935 177.584 0.050 0.000 1.098 10 A CA -1.862 50.208 52.037 0.055 0.000 0.737 10 A CB 1.379 20.413 19.000 0.056 0.000 1.312 10 A HN -0.141 nan 8.150 nan 0.000 0.414 11 P HA 0.259 nan 4.420 nan 0.000 0.264 11 P C -0.015 177.342 177.300 0.095 0.000 1.183 11 P CA 0.442 63.589 63.100 0.078 0.000 0.763 11 P CB 0.503 32.255 31.700 0.087 0.000 0.807 12 A N 3.439 126.310 122.820 0.085 0.000 2.483 12 A HA 0.410 4.732 4.320 0.004 0.000 0.238 12 A C 0.549 178.160 177.584 0.045 0.000 1.070 12 A CA 0.106 52.196 52.037 0.089 0.000 0.770 12 A CB -0.298 18.735 19.000 0.054 0.000 1.008 12 A HN 0.561 nan 8.150 nan 0.000 0.497 13 A N 2.960 125.757 122.820 -0.038 0.000 2.415 13 A HA 0.512 4.834 4.320 0.004 0.000 0.309 13 A C 0.245 177.578 177.584 -0.419 0.000 1.356 13 A CA -0.405 51.439 52.037 -0.321 0.000 0.998 13 A CB -0.809 17.875 19.000 -0.525 0.000 1.145 13 A HN 1.081 nan 8.150 nan 0.000 0.545 14 I N 1.195 121.621 120.570 -0.241 0.000 2.306 14 I HA 0.800 4.972 4.170 0.004 0.000 0.288 14 I C 0.422 176.468 176.117 -0.118 0.000 1.036 14 I CA -0.006 61.205 61.300 -0.149 0.000 1.221 14 I CB 0.637 38.619 38.000 -0.030 0.000 1.385 14 I HN 0.784 nan 8.210 nan 0.000 0.472 15 G N 6.542 115.238 108.800 -0.173 0.000 2.325 15 G HA2 0.043 4.006 3.960 0.004 0.000 0.285 15 G HA3 0.043 4.006 3.960 0.004 0.000 0.285 15 G C -2.937 171.908 174.900 -0.091 0.000 1.303 15 G CA -0.597 44.475 45.100 -0.046 0.000 0.970 15 G HN 0.550 nan 8.290 nan 0.000 0.490 16 P HA 0.368 nan 4.420 nan 0.000 0.214 16 P C -1.089 176.285 177.300 0.123 0.000 1.807 16 P CA 0.219 63.344 63.100 0.041 0.000 0.921 16 P CB -0.912 30.820 31.700 0.053 0.000 1.835 17 Y N -2.998 117.299 120.300 -0.005 0.000 2.638 17 Y HA 0.706 5.258 4.550 0.004 0.000 0.335 17 Y C -0.891 175.018 175.900 0.015 0.000 1.155 17 Y CA -1.342 56.758 58.100 0.001 0.000 1.046 17 Y CB 0.441 38.900 38.460 -0.001 0.000 1.303 17 Y HN -0.244 nan 8.280 nan 0.000 0.460 18 S N 0.980 116.774 115.700 0.157 0.000 2.578 18 S HA 0.240 4.712 4.470 0.004 0.000 0.301 18 S C 0.440 175.197 174.600 0.262 0.000 1.091 18 S CA -0.874 57.387 58.200 0.100 0.000 1.032 18 S CB 1.791 65.051 63.200 0.100 0.000 1.064 18 S HN 0.842 nan 8.310 nan 0.000 0.508 19 Q N 0.539 120.474 119.800 0.225 0.000 2.181 19 Q HA 0.035 4.377 4.340 0.004 0.000 0.205 19 Q C 0.895 177.058 176.000 0.271 0.000 0.980 19 Q CA 1.101 57.067 55.803 0.271 0.000 0.862 19 Q CB 0.023 28.898 28.738 0.229 0.000 0.905 19 Q HN 0.800 nan 8.270 nan 0.000 0.429 20 G N -1.056 107.906 108.800 0.270 0.000 2.523 20 G HA2 0.499 4.462 3.960 0.004 0.000 0.291 20 G HA3 0.499 4.462 3.960 0.004 0.000 0.291 20 G C -1.803 173.234 174.900 0.228 0.000 1.450 20 G CA -0.711 44.530 45.100 0.236 0.000 0.790 20 G HN -0.039 nan 8.290 nan 0.000 0.496 21 I N 0.485 121.132 120.570 0.128 0.000 2.619 21 I HA 0.475 4.648 4.170 0.004 0.000 0.292 21 I C -0.541 175.722 176.117 0.243 0.000 1.100 21 I CA -0.771 60.625 61.300 0.160 0.000 1.043 21 I CB 1.892 39.931 38.000 0.064 0.000 1.239 21 I HN 0.389 nan 8.210 nan 0.000 0.420 22 I N 5.575 126.295 120.570 0.250 0.000 2.354 22 I HA 0.492 4.665 4.170 0.004 0.000 0.292 22 I C -0.413 175.808 176.117 0.173 0.000 0.989 22 I CA -0.813 60.640 61.300 0.254 0.000 1.188 22 I CB 2.185 40.312 38.000 0.212 0.000 1.342 22 I HN 0.195 nan 8.210 nan 0.000 0.457 23 V N 7.867 127.894 119.914 0.188 0.000 2.686 23 V HA 0.492 4.614 4.120 0.004 0.000 0.306 23 V C 0.095 176.267 176.094 0.129 0.000 1.065 23 V CA -0.264 62.117 62.300 0.136 0.000 0.894 23 V CB 1.420 33.314 31.823 0.118 0.000 1.004 23 V HN 1.028 nan 8.190 nan 0.000 0.424 24 N N 4.426 123.180 118.700 0.089 0.000 1.241 24 N HA -0.267 4.476 4.740 0.004 0.000 0.135 24 N C 0.392 175.947 175.510 0.075 0.000 0.723 24 N CA 2.006 55.099 53.050 0.073 0.000 0.950 24 N CB -0.851 37.679 38.487 0.072 0.000 1.215 24 N HN 1.076 nan 8.380 nan 0.000 0.520 25 N N 1.156 119.897 118.700 0.069 0.000 2.389 25 N HA 0.321 5.064 4.740 0.004 0.000 0.260 25 N C -0.563 174.989 175.510 0.069 0.000 1.191 25 N CA -0.021 53.066 53.050 0.061 0.000 0.885 25 N CB 0.195 38.706 38.487 0.041 0.000 1.162 25 N HN 0.481 nan 8.380 nan 0.000 0.512 26 M N 0.840 120.496 119.600 0.095 0.000 2.393 26 M HA 0.506 4.988 4.480 0.004 0.000 0.316 26 M C -1.838 174.545 176.300 0.138 0.000 1.087 26 M CA -1.036 54.301 55.300 0.063 0.000 0.937 26 M CB 1.853 34.452 32.600 -0.001 0.000 1.668 26 M HN 0.073 nan 8.290 nan 0.000 0.438 27 F N 4.576 124.484 119.950 -0.069 0.000 2.436 27 F HA 0.619 5.147 4.527 0.003 0.000 0.340 27 F C -2.013 173.723 175.800 -0.106 0.000 1.113 27 F CA -0.545 57.450 58.000 -0.009 0.000 1.022 27 F CB 0.792 39.786 39.000 -0.011 0.000 1.128 27 F HN 0.530 nan 8.300 nan 0.000 0.466 28 Y N 4.183 123.992 120.300 -0.818 0.000 2.328 28 Y HA 0.376 4.929 4.550 0.004 0.000 0.333 28 Y C 0.283 175.553 175.900 -1.050 0.000 0.958 28 Y CA -0.635 57.050 58.100 -0.692 0.000 1.167 28 Y CB 1.602 39.880 38.460 -0.304 0.000 1.151 28 Y HN 0.683 nan 8.280 nan 0.000 0.470 29 S N 1.600 116.855 115.700 -0.742 0.000 2.646 29 S HA 0.572 5.045 4.470 0.004 0.000 0.276 29 S C 0.114 174.668 174.600 -0.078 0.000 1.222 29 S CA -0.770 57.214 58.200 -0.360 0.000 1.014 29 S CB 1.361 64.556 63.200 -0.009 0.000 0.991 29 S HN 0.500 nan 8.310 nan 0.000 0.533 30 S N 0.524 116.236 115.700 0.021 0.000 2.624 30 S HA 0.564 5.036 4.470 0.004 0.000 0.263 30 S C 0.794 175.401 174.600 0.010 0.000 1.287 30 S CA -0.193 58.012 58.200 0.010 0.000 0.990 30 S CB 0.295 63.520 63.200 0.042 0.000 0.950 30 S HN 1.052 nan 8.310 nan 0.000 0.561 31 G N 1.351 110.135 108.800 -0.025 0.000 2.365 31 G HA2 0.303 4.266 3.960 0.004 0.000 0.249 31 G HA3 0.303 4.266 3.960 0.004 0.000 0.249 31 G C -0.600 174.301 174.900 0.001 0.000 1.288 31 G CA -0.365 44.745 45.100 0.017 0.000 0.887 31 G HN 0.449 nan 8.290 nan 0.000 0.524 32 Q N 0.811 120.623 119.800 0.021 0.000 2.271 32 Q HA 0.457 4.800 4.340 0.004 0.000 0.258 32 Q C 0.480 176.484 176.000 0.006 0.000 0.936 32 Q CA -0.414 55.398 55.803 0.016 0.000 0.909 32 Q CB 2.143 30.886 28.738 0.007 0.000 1.253 32 Q HN 0.698 nan 8.270 nan 0.000 0.440 33 I N -1.361 119.217 120.570 0.013 0.000 3.100 33 I HA 0.542 4.714 4.170 0.004 0.000 0.312 33 I C -2.016 174.117 176.117 0.027 0.000 1.063 33 I CA -3.088 58.221 61.300 0.016 0.000 1.031 33 I CB 1.482 39.488 38.000 0.009 0.000 1.243 33 I HN 0.202 nan 8.210 nan 0.000 0.483 34 P HA 0.210 nan 4.420 nan 0.000 0.277 34 P C -0.666 176.664 177.300 0.049 0.000 1.617 34 P CA 0.404 63.531 63.100 0.046 0.000 0.829 34 P CB -0.345 31.385 31.700 0.049 0.000 1.774 35 L N -0.151 121.101 121.223 0.049 0.000 2.334 35 L HA 0.323 4.665 4.340 0.004 0.000 0.277 35 L C 1.295 178.200 176.870 0.057 0.000 1.075 35 L CA -0.599 54.272 54.840 0.051 0.000 0.804 35 L CB 0.951 43.042 42.059 0.054 0.000 1.174 35 L HN 0.043 nan 8.230 nan 0.000 0.438 36 T N -1.116 113.470 114.554 0.055 0.000 2.816 36 T HA 0.222 4.574 4.350 0.004 0.000 0.282 36 T C -1.941 172.792 174.700 0.056 0.000 0.993 36 T CA -1.637 60.497 62.100 0.057 0.000 0.994 36 T CB 1.049 69.948 68.868 0.051 0.000 1.025 36 T HN 0.335 nan 8.240 nan 0.000 0.529 37 P HA -0.090 nan 4.420 nan 0.000 0.219 37 P C 1.625 178.949 177.300 0.041 0.000 1.146 37 P CA 1.202 64.334 63.100 0.053 0.000 0.808 37 P CB -0.129 31.606 31.700 0.059 0.000 0.779 38 S N -2.129 113.594 115.700 0.039 0.000 2.607 38 S HA 0.198 4.670 4.470 0.004 0.000 0.224 38 S C 1.619 176.239 174.600 0.033 0.000 0.969 38 S CA 0.603 58.822 58.200 0.032 0.000 0.927 38 S CB -1.174 62.043 63.200 0.029 0.000 0.772 38 S HN 0.284 nan 8.310 nan 0.000 0.533 39 G N 1.062 109.886 108.800 0.040 0.000 2.176 39 G HA2 -0.231 3.731 3.960 0.004 0.000 0.232 39 G HA3 -0.231 3.731 3.960 0.004 0.000 0.232 39 G C -0.264 174.659 174.900 0.038 0.000 0.986 39 G CA 0.089 45.214 45.100 0.041 0.000 0.643 39 G HN 0.901 nan 8.290 nan 0.000 0.522 40 E N 0.366 120.588 120.200 0.037 0.000 2.244 40 E HA 0.747 5.099 4.350 0.004 0.000 0.266 40 E C 0.377 176.999 176.600 0.037 0.000 0.914 40 E CA -1.431 54.989 56.400 0.034 0.000 0.794 40 E CB 1.031 30.748 29.700 0.029 0.000 1.210 40 E HN -0.012 nan 8.360 nan 0.000 0.414 41 M N 2.867 122.488 119.600 0.034 0.000 2.269 41 M HA -0.039 4.444 4.480 0.004 0.000 0.350 41 M C 1.275 177.598 176.300 0.039 0.000 1.429 41 M CA 0.114 55.436 55.300 0.037 0.000 1.063 41 M CB 0.977 33.596 32.600 0.032 0.000 1.841 41 M HN 0.717 nan 8.290 nan 0.000 0.455 42 V N 2.011 121.952 119.914 0.046 0.000 3.099 42 V HA -0.167 3.955 4.120 0.004 0.000 0.269 42 V C 1.051 177.172 176.094 0.045 0.000 1.150 42 V CA 0.792 63.121 62.300 0.049 0.000 1.165 42 V CB -1.722 30.138 31.823 0.062 0.000 0.756 42 V HN 1.121 nan 8.190 nan 0.000 0.527 43 N N 1.317 120.042 118.700 0.040 0.000 2.913 43 N HA 0.008 4.750 4.740 0.004 0.000 0.291 43 N C -0.358 175.177 175.510 0.041 0.000 1.650 43 N CA 1.661 54.733 53.050 0.037 0.000 1.584 43 N CB -1.126 37.379 38.487 0.031 0.000 0.920 43 N HN 1.759 nan 8.380 nan 0.000 0.548 44 G N 1.948 110.773 108.800 0.042 0.000 2.368 44 G HA2 0.227 4.190 3.960 0.004 0.000 0.302 44 G HA3 0.227 4.190 3.960 0.004 0.000 0.302 44 G C -0.976 173.953 174.900 0.049 0.000 1.329 44 G CA 0.100 45.228 45.100 0.046 0.000 0.935 44 G HN 1.034 nan 8.290 nan 0.000 0.590 45 D N -0.866 119.565 120.400 0.052 0.000 2.325 45 D HA 0.261 4.903 4.640 0.004 0.000 0.262 45 D C 1.810 178.144 176.300 0.057 0.000 1.263 45 D CA -0.208 53.822 54.000 0.050 0.000 1.020 45 D CB 0.568 41.397 40.800 0.048 0.000 1.117 45 D HN 0.539 nan 8.370 nan 0.000 0.545 46 I N -0.084 120.517 120.570 0.051 0.000 2.361 46 I HA -0.224 3.949 4.170 0.004 0.000 0.251 46 I C 2.181 178.329 176.117 0.053 0.000 1.133 46 I CA 1.511 62.840 61.300 0.049 0.000 1.413 46 I CB -0.328 37.696 38.000 0.041 0.000 1.073 46 I HN 0.327 nan 8.210 nan 0.000 0.424 47 K N 0.064 120.502 120.400 0.063 0.000 2.026 47 K HA -0.198 4.125 4.320 0.004 0.000 0.208 47 K C 2.062 178.756 176.600 0.157 0.000 1.048 47 K CA 1.880 58.214 56.287 0.078 0.000 0.929 47 K CB -0.199 32.368 32.500 0.111 0.000 0.713 47 K HN 0.316 nan 8.250 nan 0.000 0.439 48 E N 0.766 121.064 120.200 0.162 0.000 2.106 48 E HA -0.148 4.204 4.350 0.004 0.000 0.192 48 E C 2.069 178.764 176.600 0.158 0.000 0.984 48 E CA 1.020 57.531 56.400 0.185 0.000 0.806 48 E CB 0.142 29.913 29.700 0.118 0.000 0.750 48 E HN 0.243 nan 8.360 nan 0.000 0.458 49 Q N -0.356 119.508 119.800 0.107 0.000 2.079 49 Q HA -0.118 4.224 4.340 0.004 0.000 0.200 49 Q C 2.086 178.141 176.000 0.093 0.000 0.974 49 Q CA 1.662 57.518 55.803 0.088 0.000 0.840 49 Q CB -0.025 28.751 28.738 0.064 0.000 0.898 49 Q HN 0.299 nan 8.270 nan 0.000 0.430 50 T N 0.158 114.760 114.554 0.081 0.000 2.777 50 T HA -0.133 4.220 4.350 0.004 0.000 0.266 50 T C 1.558 176.340 174.700 0.135 0.000 1.040 50 T CA 0.973 63.124 62.100 0.086 0.000 1.141 50 T CB -0.261 68.631 68.868 0.040 0.000 0.868 50 T HN 0.337 nan 8.240 nan 0.000 0.444 51 H N 0.853 120.028 119.070 0.175 0.000 2.352 51 H HA -0.057 4.502 4.556 0.004 0.000 0.299 51 H C 2.524 177.943 175.328 0.151 0.000 1.097 51 H CA 1.710 57.873 56.048 0.192 0.000 1.311 51 H CB -0.226 29.637 29.762 0.168 0.000 1.377 51 H HN 0.298 nan 8.280 nan 0.000 0.504 52 Q N 0.828 120.764 119.800 0.226 0.000 2.119 52 Q HA -0.072 4.271 4.340 0.004 0.000 0.201 52 Q C 2.438 178.494 176.000 0.094 0.000 0.972 52 Q CA 1.079 56.970 55.803 0.146 0.000 0.847 52 Q CB -0.352 28.452 28.738 0.110 0.000 0.903 52 Q HN 0.171 nan 8.270 nan 0.000 0.433 53 V N 0.149 120.095 119.914 0.052 0.000 2.343 53 V HA -0.225 3.898 4.120 0.004 0.000 0.247 53 V C 1.827 177.830 176.094 -0.151 0.000 1.051 53 V CA 1.819 64.086 62.300 -0.055 0.000 1.036 53 V CB -0.605 31.152 31.823 -0.110 0.000 0.654 53 V HN 0.346 nan 8.190 nan 0.000 0.451 54 F N 0.193 120.037 119.950 -0.177 0.000 2.259 54 F HA -0.118 4.411 4.527 0.003 0.000 0.298 54 F C 2.648 178.436 175.800 -0.020 0.000 1.088 54 F CA 1.561 59.362 58.000 -0.333 0.000 1.358 54 F CB -0.401 37.805 39.000 -1.324 0.000 1.040 54 F HN 0.028 nan 8.300 nan 0.000 0.505 55 S N 0.147 115.963 115.700 0.193 0.000 2.368 55 S HA -0.187 4.285 4.470 0.004 0.000 0.225 55 S C 1.816 176.493 174.600 0.127 0.000 1.030 55 S CA 1.355 59.671 58.200 0.193 0.000 0.999 55 S CB -0.362 62.933 63.200 0.158 0.000 0.844 55 S HN 0.362 nan 8.310 nan 0.000 0.459 56 N N 1.675 120.427 118.700 0.087 0.000 2.120 56 N HA 0.017 4.759 4.740 0.004 0.000 0.188 56 N C 1.675 177.217 175.510 0.052 0.000 1.024 56 N CA 0.867 53.956 53.050 0.064 0.000 0.852 56 N CB -0.641 37.877 38.487 0.052 0.000 1.003 56 N HN 0.327 nan 8.380 nan 0.000 0.424 57 L N 0.996 122.243 121.223 0.041 0.000 2.046 57 L HA -0.141 4.201 4.340 0.004 0.000 0.208 57 L C 2.450 179.279 176.870 -0.068 0.000 1.077 57 L CA 1.176 56.042 54.840 0.044 0.000 0.747 57 L CB -0.358 41.745 42.059 0.072 0.000 0.896 57 L HN 0.191 nan 8.230 nan 0.000 0.432 58 K N 0.293 120.664 120.400 -0.049 0.000 2.063 58 K HA -0.216 4.106 4.320 0.004 0.000 0.208 58 K C 2.142 178.624 176.600 -0.197 0.000 1.048 58 K CA 1.444 57.548 56.287 -0.305 0.000 0.928 58 K CB -0.102 32.408 32.500 0.017 0.000 0.713 58 K HN 0.279 nan 8.250 nan 0.000 0.442 59 A N 0.799 123.580 122.820 -0.066 0.000 1.877 59 A HA -0.142 4.180 4.320 0.004 0.000 0.216 59 A C 2.259 179.793 177.584 -0.083 0.000 1.186 59 A CA 2.000 54.012 52.037 -0.042 0.000 0.620 59 A CB -0.908 18.120 19.000 0.047 0.000 0.822 59 A HN 0.314 nan 8.150 nan 0.000 0.443 60 V N -2.047 117.831 119.914 -0.061 0.000 2.453 60 V HA -0.140 3.983 4.120 0.004 0.000 0.247 60 V C 2.286 178.158 176.094 -0.369 0.000 1.048 60 V CA 1.750 64.003 62.300 -0.079 0.000 1.049 60 V CB -0.975 30.943 31.823 0.158 0.000 0.672 60 V HN 0.427 nan 8.190 nan 0.000 0.457 61 L N 0.249 121.257 121.223 -0.358 0.000 1.994 61 L HA -0.150 4.192 4.340 0.004 0.000 0.208 61 L C 3.002 179.598 176.870 -0.457 0.000 1.071 61 L CA 2.396 56.922 54.840 -0.524 0.000 0.745 61 L CB -0.680 41.138 42.059 -0.402 0.000 0.892 61 L HN 0.363 nan 8.230 nan 0.000 0.431 62 E N -0.369 119.637 120.200 -0.324 0.000 2.110 62 E HA -0.276 4.076 4.350 0.004 0.000 0.193 62 E C 2.007 178.484 176.600 -0.205 0.000 0.988 62 E CA 1.181 57.441 56.400 -0.235 0.000 0.804 62 E CB -0.033 29.560 29.700 -0.178 0.000 0.745 62 E HN 0.341 nan 8.360 nan 0.000 0.458 63 E N 1.075 121.152 120.200 -0.204 0.000 2.153 63 E HA -0.122 4.231 4.350 0.004 0.000 0.194 63 E C 1.610 178.096 176.600 -0.191 0.000 0.988 63 E CA 1.233 57.540 56.400 -0.155 0.000 0.811 63 E CB -0.086 29.540 29.700 -0.124 0.000 0.746 63 E HN 0.220 nan 8.360 nan 0.000 0.466 64 A N -0.687 121.922 122.820 -0.352 0.000 2.208 64 A HA 0.370 4.693 4.320 0.004 0.000 0.209 64 A C 1.711 179.157 177.584 -0.230 0.000 1.161 64 A CA 0.815 52.637 52.037 -0.359 0.000 0.782 64 A CB -0.506 17.958 19.000 -0.893 0.000 0.816 64 A HN 0.507 nan 8.150 nan 0.000 0.477 65 G N -2.289 106.385 108.800 -0.210 0.000 2.132 65 G HA2 0.164 4.126 3.960 0.004 0.000 0.228 65 G HA3 0.164 4.126 3.960 0.004 0.000 0.228 65 G C 0.299 175.117 174.900 -0.136 0.000 1.000 65 G CA 0.465 45.484 45.100 -0.135 0.000 0.693 65 G HN 1.543 nan 8.290 nan 0.000 0.515 66 A N -0.948 121.750 122.820 -0.203 0.000 2.468 66 A HA 1.080 5.402 4.320 0.004 0.000 0.270 66 A C 0.426 177.902 177.584 -0.180 0.000 1.217 66 A CA 0.540 52.483 52.037 -0.156 0.000 0.908 66 A CB 1.546 20.462 19.000 -0.140 0.000 1.423 66 A HN 2.101 nan 8.150 nan 0.000 0.459 67 S N -2.396 113.221 115.700 -0.138 0.000 2.672 67 S HA 0.543 5.015 4.470 0.004 0.000 0.271 67 S C 0.121 174.680 174.600 -0.068 0.000 1.171 67 S CA -0.414 57.679 58.200 -0.179 0.000 0.817 67 S CB -0.125 63.015 63.200 -0.100 0.000 1.150 67 S HN 0.529 nan 8.310 nan 0.000 0.478 68 F N 1.047 121.049 119.950 0.086 0.000 2.269 68 F HA 0.002 4.531 4.527 0.003 0.000 0.301 68 F C 2.216 178.177 175.800 0.269 0.000 1.082 68 F CA 1.195 59.324 58.000 0.215 0.000 1.360 68 F CB -0.156 38.864 39.000 0.033 0.000 1.041 68 F HN 0.564 nan 8.300 nan 0.000 0.512 69 E N -0.621 119.697 120.200 0.197 0.000 2.418 69 E HA -0.107 4.245 4.350 0.004 0.000 0.197 69 E C 1.875 178.166 176.600 -0.515 0.000 1.026 69 E CA 1.342 57.663 56.400 -0.132 0.000 0.862 69 E CB -0.411 29.246 29.700 -0.072 0.000 0.799 69 E HN 0.333 nan 8.360 nan 0.000 0.518 70 T N -3.123 111.331 114.554 -0.168 0.000 3.085 70 T HA 0.235 4.587 4.350 0.004 0.000 0.264 70 T C 0.519 175.256 174.700 0.063 0.000 1.019 70 T CA -0.416 61.615 62.100 -0.116 0.000 0.910 70 T CB -0.023 68.816 68.868 -0.050 0.000 1.059 70 T HN -0.196 nan 8.240 nan 0.000 0.542 71 V N 3.476 123.519 119.914 0.215 0.000 2.529 71 V HA 0.144 4.266 4.120 0.004 0.000 0.292 71 V C 1.769 178.004 176.094 0.234 0.000 1.028 71 V CA 0.284 62.740 62.300 0.260 0.000 1.074 71 V CB 1.053 33.109 31.823 0.388 0.000 0.958 71 V HN 0.500 nan 8.190 nan 0.000 0.481 72 V N 2.034 122.006 119.914 0.096 0.000 3.085 72 V HA 0.423 4.545 4.120 0.004 0.000 0.245 72 V C 0.463 176.540 176.094 -0.028 0.000 1.114 72 V CA 0.661 62.989 62.300 0.048 0.000 1.108 72 V CB 0.138 31.974 31.823 0.020 0.000 0.798 72 V HN 0.715 nan 8.190 nan 0.000 0.471 73 K N 0.640 121.013 120.400 -0.044 0.000 2.543 73 K HA 0.789 5.112 4.320 0.004 0.000 0.255 73 K C -1.146 175.426 176.600 -0.047 0.000 0.934 73 K CA 0.307 56.558 56.287 -0.060 0.000 0.810 73 K CB 2.037 34.508 32.500 -0.049 0.000 1.315 73 K HN 0.521 nan 8.250 nan 0.000 0.433 74 A N 1.933 124.725 122.820 -0.047 0.000 2.413 74 A HA 0.804 5.126 4.320 0.004 0.000 0.307 74 A C -1.132 176.423 177.584 -0.048 0.000 1.087 74 A CA -0.687 51.349 52.037 -0.001 0.000 0.750 74 A CB 1.811 20.865 19.000 0.090 0.000 1.296 74 A HN 0.606 nan 8.150 nan 0.000 0.423 75 T N 1.263 115.765 114.554 -0.088 0.000 2.809 75 T HA 0.529 4.882 4.350 0.004 0.000 0.284 75 T C -0.832 173.663 174.700 -0.342 0.000 0.992 75 T CA -0.260 61.685 62.100 -0.259 0.000 0.957 75 T CB 1.173 69.845 68.868 -0.327 0.000 0.942 75 T HN 0.495 nan 8.240 nan 0.000 0.439 76 V N 4.540 124.230 119.914 -0.372 0.000 2.398 76 V HA 0.558 4.681 4.120 0.004 0.000 0.286 76 V C -0.875 174.990 176.094 -0.381 0.000 1.026 76 V CA -0.790 61.351 62.300 -0.265 0.000 0.868 76 V CB 0.809 32.531 31.823 -0.168 0.000 0.982 76 V HN 0.794 nan 8.190 nan 0.000 0.443 77 F N 5.667 125.614 119.950 -0.005 0.000 2.444 77 F HA 0.704 5.233 4.527 0.004 0.000 0.342 77 F C 0.219 176.020 175.800 0.002 0.000 1.121 77 F CA -0.717 57.283 58.000 0.000 0.000 0.997 77 F CB 1.479 40.475 39.000 -0.006 0.000 1.130 77 F HN 0.393 nan 8.300 nan 0.000 0.454 78 I N -0.018 120.654 120.570 0.171 0.000 2.569 78 I HA 0.747 4.919 4.170 0.004 0.000 0.296 78 I C 0.460 176.638 176.117 0.103 0.000 1.028 78 I CA -1.004 60.363 61.300 0.112 0.000 1.082 78 I CB 2.150 40.196 38.000 0.076 0.000 1.264 78 I HN 0.616 nan 8.210 nan 0.000 0.429 79 A N 2.859 125.725 122.820 0.077 0.000 2.015 79 A HA -0.061 4.261 4.320 0.004 0.000 0.219 79 A C 0.603 178.221 177.584 0.056 0.000 1.163 79 A CA 1.498 53.570 52.037 0.059 0.000 0.646 79 A CB -0.373 18.653 19.000 0.043 0.000 0.806 79 A HN 0.856 nan 8.150 nan 0.000 0.448 80 D N -2.099 118.338 120.400 0.062 0.000 2.602 80 D HA 0.344 4.987 4.640 0.004 0.000 0.245 80 D C 0.415 176.763 176.300 0.080 0.000 1.325 80 D CA -0.550 53.486 54.000 0.060 0.000 0.952 80 D CB 1.108 41.938 40.800 0.050 0.000 1.317 80 D HN -0.046 nan 8.370 nan 0.000 0.577 81 M N 2.688 122.338 119.600 0.083 0.000 2.346 81 M HA -0.075 4.407 4.480 0.004 0.000 0.263 81 M C 1.213 177.582 176.300 0.116 0.000 1.064 81 M CA 1.517 56.884 55.300 0.112 0.000 1.083 81 M CB 0.010 32.649 32.600 0.066 0.000 1.399 81 M HN 0.333 nan 8.290 nan 0.000 0.435 82 E N 0.058 120.304 120.200 0.077 0.000 2.265 82 E HA -0.177 4.175 4.350 0.004 0.000 0.196 82 E C 1.511 178.168 176.600 0.095 0.000 0.996 82 E CA 0.980 57.421 56.400 0.068 0.000 0.832 82 E CB -0.338 29.389 29.700 0.045 0.000 0.756 82 E HN 0.704 nan 8.360 nan 0.000 0.491 83 Q N -0.725 119.137 119.800 0.103 0.000 2.320 83 Q HA 0.072 4.415 4.340 0.004 0.000 0.201 83 Q C 1.416 177.485 176.000 0.116 0.000 0.910 83 Q CA -0.366 55.493 55.803 0.092 0.000 0.946 83 Q CB -0.092 28.683 28.738 0.063 0.000 1.062 83 Q HN 0.200 nan 8.270 nan 0.000 0.503 84 F N 1.750 121.699 119.950 -0.001 0.000 2.063 84 F HA -0.352 4.177 4.527 0.003 0.000 0.298 84 F C 2.161 177.953 175.800 -0.013 0.000 1.109 84 F CA 1.839 59.830 58.000 -0.015 0.000 1.212 84 F CB -0.081 38.903 39.000 -0.025 0.000 0.973 84 F HN 0.138 nan 8.300 nan 0.000 0.480 85 A N 0.020 123.021 122.820 0.302 0.000 1.883 85 A HA -0.209 4.113 4.320 0.004 0.000 0.217 85 A C 2.154 179.767 177.584 0.048 0.000 1.186 85 A CA 1.891 54.036 52.037 0.179 0.000 0.624 85 A CB -0.825 18.264 19.000 0.148 0.000 0.822 85 A HN 0.513 nan 8.150 nan 0.000 0.444 86 E N -0.239 119.984 120.200 0.039 0.000 2.051 86 E HA -0.121 4.231 4.350 0.004 0.000 0.192 86 E C 2.209 178.797 176.600 -0.020 0.000 0.991 86 E CA 1.428 57.837 56.400 0.015 0.000 0.799 86 E CB -0.527 29.190 29.700 0.028 0.000 0.748 86 E HN 0.411 nan 8.360 nan 0.000 0.449 87 V N 2.138 122.022 119.914 -0.050 0.000 2.427 87 V HA -0.222 3.901 4.120 0.004 0.000 0.248 87 V C 2.198 178.240 176.094 -0.088 0.000 1.051 87 V CA 1.734 63.996 62.300 -0.063 0.000 1.048 87 V CB -0.614 31.152 31.823 -0.094 0.000 0.666 87 V HN 0.198 nan 8.190 nan 0.000 0.456 88 N N 0.300 118.871 118.700 -0.215 0.000 2.244 88 N HA -0.195 4.547 4.740 0.004 0.000 0.183 88 N C 1.888 177.378 175.510 -0.034 0.000 1.016 88 N CA 1.658 54.576 53.050 -0.221 0.000 0.866 88 N CB -0.119 38.159 38.487 -0.347 0.000 0.980 88 N HN 0.634 nan 8.380 nan 0.000 0.430 89 E N -0.533 119.652 120.200 -0.026 0.000 2.077 89 E HA -0.120 4.232 4.350 0.004 0.000 0.193 89 E C 1.651 178.234 176.600 -0.028 0.000 0.989 89 E CA 1.123 57.518 56.400 -0.008 0.000 0.800 89 E CB 0.072 29.771 29.700 -0.001 0.000 0.746 89 E HN 0.137 nan 8.360 nan 0.000 0.452 90 V N 0.371 120.253 119.914 -0.054 0.000 2.379 90 V HA -0.227 3.896 4.120 0.004 0.000 0.245 90 V C 2.052 178.056 176.094 -0.149 0.000 1.044 90 V CA 1.898 64.110 62.300 -0.148 0.000 1.036 90 V CB -0.717 30.933 31.823 -0.288 0.000 0.664 90 V HN 0.412 nan 8.190 nan 0.000 0.453 91 Y N 1.969 122.152 120.300 -0.195 0.000 2.151 91 Y HA -0.253 4.299 4.550 0.003 0.000 0.284 91 Y C 2.334 178.139 175.900 -0.158 0.000 1.166 91 Y CA 1.948 59.938 58.100 -0.183 0.000 1.163 91 Y CB -0.642 37.854 38.460 0.059 0.000 0.974 91 Y HN 0.250 nan 8.280 nan 0.000 0.511 92 G N -0.869 108.011 108.800 0.133 0.000 2.498 92 G HA2 -0.217 3.745 3.960 0.004 0.000 0.219 92 G HA3 -0.217 3.745 3.960 0.004 0.000 0.219 92 G C 1.333 176.168 174.900 -0.108 0.000 1.119 92 G CA 0.737 45.879 45.100 0.069 0.000 0.766 92 G HN 0.514 nan 8.290 nan 0.000 0.552 93 Q N -1.082 118.573 119.800 -0.242 0.000 2.230 93 Q HA -0.011 4.331 4.340 0.004 0.000 0.202 93 Q C 1.851 177.473 176.000 -0.630 0.000 0.963 93 Q CA 0.881 56.447 55.803 -0.396 0.000 0.866 93 Q CB -0.052 28.401 28.738 -0.475 0.000 0.931 93 Q HN 0.694 nan 8.270 nan 0.000 0.452 94 Y N -1.554 118.286 120.300 -0.767 0.000 2.389 94 Y HA 0.065 4.617 4.550 0.003 0.000 0.292 94 Y C 0.483 175.816 175.900 -0.945 0.000 1.117 94 Y CA 0.279 57.706 58.100 -1.121 0.000 1.195 94 Y CB 0.539 37.787 38.460 -2.019 0.000 1.076 94 Y HN -0.057 nan 8.280 nan 0.000 0.548 95 F N 0.504 120.280 119.950 -0.289 0.000 2.366 95 F HA 0.190 4.720 4.527 0.005 0.000 0.328 95 F C 0.644 176.407 175.800 -0.061 0.000 1.180 95 F CA -0.763 57.163 58.000 -0.124 0.000 1.232 95 F CB 0.408 39.316 39.000 -0.152 0.000 1.513 95 F HN -0.017 nan 8.300 nan 0.000 0.540 96 D N 0.599 121.040 120.400 0.068 0.000 2.278 96 D HA -0.115 4.528 4.640 0.004 0.000 0.228 96 D C 2.249 178.592 176.300 0.072 0.000 1.020 96 D CA 1.804 55.823 54.000 0.032 0.000 0.922 96 D CB 0.121 40.898 40.800 -0.039 0.000 1.051 96 D HN 0.313 nan 8.370 nan 0.000 0.452 97 T N -2.879 111.730 114.554 0.093 0.000 3.035 97 T HA 0.029 4.381 4.350 0.004 0.000 0.259 97 T C 0.816 175.608 174.700 0.155 0.000 1.078 97 T CA 0.333 62.492 62.100 0.100 0.000 1.132 97 T CB -0.384 68.536 68.868 0.086 0.000 0.900 97 T HN 0.136 nan 8.240 nan 0.000 0.480 98 H N 1.712 120.855 119.070 0.120 0.000 2.519 98 H HA 0.552 5.110 4.556 0.003 0.000 0.316 98 H C -0.864 174.560 175.328 0.160 0.000 1.065 98 H CA -0.669 55.463 56.048 0.141 0.000 1.264 98 H CB 0.608 30.486 29.762 0.193 0.000 1.413 98 H HN 0.106 nan 8.280 nan 0.000 0.465 99 K N 7.093 127.258 120.400 -0.392 0.000 2.521 99 K HA 0.295 4.617 4.320 0.004 0.000 0.248 99 K C -2.512 173.824 176.600 -0.441 0.000 0.978 99 K CA -1.830 54.290 56.287 -0.279 0.000 0.947 99 K CB 1.378 33.818 32.500 -0.100 0.000 1.165 99 K HN 0.532 nan 8.250 nan 0.000 0.445 100 P HA 0.080 nan 4.420 nan 0.000 0.274 100 P C -0.601 176.572 177.300 -0.212 0.000 1.256 100 P CA -0.586 62.291 63.100 -0.373 0.000 0.795 100 P CB 0.568 32.003 31.700 -0.441 0.000 1.038 101 A N 1.126 123.864 122.820 -0.137 0.000 2.386 101 A HA 0.471 4.793 4.320 0.004 0.000 0.248 101 A C 0.268 177.799 177.584 -0.087 0.000 1.082 101 A CA 0.177 52.160 52.037 -0.089 0.000 0.789 101 A CB -0.148 18.815 19.000 -0.062 0.000 1.025 101 A HN 0.601 nan 8.150 nan 0.000 0.490 102 R N 0.216 120.673 120.500 -0.073 0.000 2.680 102 R HA 0.585 4.927 4.340 0.004 0.000 0.269 102 R C -1.518 174.733 176.300 -0.083 0.000 1.026 102 R CA -0.307 55.746 56.100 -0.079 0.000 0.889 102 R CB 1.898 32.141 30.300 -0.096 0.000 1.241 102 R HN 0.745 nan 8.270 nan 0.000 0.463 103 S N 0.887 116.522 115.700 -0.109 0.000 2.548 103 S HA 0.696 5.168 4.470 0.004 0.000 0.286 103 S C -1.498 173.009 174.600 -0.156 0.000 1.098 103 S CA -0.500 57.633 58.200 -0.111 0.000 0.930 103 S CB 1.643 64.773 63.200 -0.116 0.000 1.070 103 S HN 0.648 nan 8.310 nan 0.000 0.480 104 C N 2.473 121.710 119.300 -0.104 0.000 2.608 104 C HA 0.883 5.345 4.460 0.004 0.000 0.325 104 C C -0.401 174.570 174.990 -0.032 0.000 1.147 104 C CA -0.886 58.078 59.018 -0.090 0.000 1.359 104 C CB 0.414 28.166 27.740 0.020 0.000 1.912 104 C HN 0.804 nan 8.230 nan 0.000 0.466 105 V N -0.413 119.478 119.914 -0.038 0.000 3.147 105 V HA 0.710 4.833 4.120 0.004 0.000 0.306 105 V C -1.010 175.144 176.094 0.100 0.000 1.209 105 V CA -0.554 61.769 62.300 0.038 0.000 1.023 105 V CB 1.995 33.847 31.823 0.049 0.000 1.059 105 V HN 0.938 nan 8.190 nan 0.000 0.435 106 E N 1.913 122.172 120.200 0.099 0.000 2.109 106 E HA 0.605 4.958 4.350 0.004 0.000 0.278 106 E C -0.205 176.459 176.600 0.106 0.000 0.954 106 E CA -0.659 55.804 56.400 0.105 0.000 0.779 106 E CB 1.861 31.607 29.700 0.076 0.000 1.093 106 E HN 1.028 nan 8.360 nan 0.000 0.401 107 V N 1.619 121.608 119.914 0.126 0.000 3.556 107 V HA 0.551 4.673 4.120 0.004 0.000 0.292 107 V C 1.105 177.225 176.094 0.043 0.000 1.030 107 V CA 0.409 62.761 62.300 0.086 0.000 1.009 107 V CB 0.961 32.820 31.823 0.059 0.000 1.242 107 V HN 0.758 nan 8.190 nan 0.000 0.431 108 A N -0.262 122.568 122.820 0.018 0.000 1.935 108 A HA 0.337 4.659 4.320 0.004 0.000 0.214 108 A C 1.342 178.926 177.584 0.001 0.000 1.178 108 A CA 1.043 53.085 52.037 0.009 0.000 0.640 108 A CB -0.165 18.835 19.000 0.001 0.000 0.825 108 A HN 0.884 nan 8.150 nan 0.000 0.447 109 R N -1.610 118.880 120.500 -0.016 0.000 2.634 109 R HA 0.583 4.926 4.340 0.004 0.000 0.263 109 R C -2.032 174.236 176.300 -0.054 0.000 1.060 109 R CA -0.558 55.528 56.100 -0.023 0.000 0.898 109 R CB 0.897 31.184 30.300 -0.022 0.000 1.253 109 R HN 0.262 nan 8.270 nan 0.000 0.461 110 L N 2.800 123.994 121.223 -0.047 0.000 2.313 110 L HA 0.650 4.992 4.340 0.004 0.000 0.268 110 L C -2.107 174.728 176.870 -0.060 0.000 1.010 110 L CA -2.511 52.283 54.840 -0.077 0.000 0.814 110 L CB 1.941 43.969 42.059 -0.051 0.000 1.304 110 L HN 0.496 nan 8.230 nan 0.000 0.441 111 P HA 0.000 nan 4.420 nan 0.000 0.265 111 P C -0.566 176.720 177.300 -0.023 0.000 1.187 111 P CA 0.136 63.206 63.100 -0.050 0.000 0.766 111 P CB 0.235 31.899 31.700 -0.061 0.000 0.820 112 K N 1.728 122.121 120.400 -0.011 0.000 3.020 112 K HA -0.282 4.040 4.320 0.004 0.000 0.266 112 K C -0.171 176.431 176.600 0.003 0.000 1.067 112 K CA 0.875 57.163 56.287 0.001 0.000 0.780 112 K CB -1.640 30.866 32.500 0.009 0.000 1.220 112 K HN 0.628 nan 8.250 nan 0.000 0.483 113 D N -1.934 118.464 120.400 -0.003 0.000 2.751 113 D HA -0.213 4.429 4.640 0.004 0.000 0.233 113 D C 0.281 176.587 176.300 0.010 0.000 1.149 113 D CA 1.400 55.402 54.000 0.003 0.000 0.682 113 D CB -1.060 39.744 40.800 0.007 0.000 1.068 113 D HN 0.628 nan 8.370 nan 0.000 0.429 114 A N -0.150 122.674 122.820 0.008 0.000 2.466 114 A HA 0.287 4.609 4.320 0.004 0.000 0.238 114 A C 1.587 179.186 177.584 0.026 0.000 1.074 114 A CA -0.029 52.018 52.037 0.018 0.000 0.774 114 A CB 0.393 19.401 19.000 0.014 0.000 1.015 114 A HN 0.329 nan 8.150 nan 0.000 0.498 115 L N 1.089 122.333 121.223 0.035 0.000 2.446 115 L HA 0.193 4.536 4.340 0.004 0.000 0.219 115 L C 0.365 177.266 176.870 0.052 0.000 1.116 115 L CA 0.507 55.372 54.840 0.042 0.000 0.844 115 L CB -0.031 42.053 42.059 0.042 0.000 0.970 115 L HN 0.515 nan 8.230 nan 0.000 0.457 116 V N -0.394 119.553 119.914 0.054 0.000 3.077 116 V HA 0.446 4.569 4.120 0.004 0.000 0.299 116 V C -1.908 174.229 176.094 0.071 0.000 1.276 116 V CA -0.452 61.889 62.300 0.069 0.000 0.993 116 V CB 2.674 34.531 31.823 0.057 0.000 1.076 116 V HN 0.221 nan 8.190 nan 0.000 0.434 117 E N 5.026 125.299 120.200 0.121 0.000 2.290 117 E HA 0.688 5.041 4.350 0.004 0.000 0.274 117 E C -1.932 174.782 176.600 0.191 0.000 0.889 117 E CA -0.665 55.814 56.400 0.131 0.000 0.760 117 E CB 2.152 31.923 29.700 0.119 0.000 1.206 117 E HN 0.738 nan 8.360 nan 0.000 0.419 118 I N 3.547 124.168 120.570 0.086 0.000 2.582 118 I HA 0.306 4.478 4.170 0.004 0.000 0.292 118 I C -0.668 175.481 176.117 0.053 0.000 1.066 118 I CA -0.746 60.582 61.300 0.045 0.000 1.053 118 I CB 2.094 40.039 38.000 -0.093 0.000 1.241 118 I HN 0.556 nan 8.210 nan 0.000 0.421 119 E N 5.851 126.097 120.200 0.078 0.000 2.244 119 E HA 0.785 5.137 4.350 0.004 0.000 0.266 119 E C -1.240 175.390 176.600 0.050 0.000 0.914 119 E CA -0.844 55.599 56.400 0.071 0.000 0.794 119 E CB 2.799 32.566 29.700 0.110 0.000 1.210 119 E HN 0.366 nan 8.360 nan 0.000 0.414 120 V N -0.785 119.156 119.914 0.044 0.000 3.078 120 V HA 0.695 4.817 4.120 0.004 0.000 0.311 120 V C -0.758 175.304 176.094 -0.054 0.000 1.138 120 V CA -1.027 61.303 62.300 0.049 0.000 1.007 120 V CB 1.550 33.477 31.823 0.172 0.000 1.045 120 V HN 0.796 nan 8.190 nan 0.000 0.432 121 I N 2.155 122.675 120.570 -0.083 0.000 2.498 121 I HA 0.887 5.059 4.170 0.004 0.000 0.290 121 I C 0.057 176.128 176.117 -0.076 0.000 1.032 121 I CA -0.633 60.514 61.300 -0.256 0.000 1.073 121 I CB 1.862 39.644 38.000 -0.362 0.000 1.251 121 I HN 1.097 nan 8.210 nan 0.000 0.426 122 A N 5.458 128.273 122.820 -0.008 0.000 2.539 122 A HA 0.766 5.088 4.320 0.004 0.000 0.296 122 A C -1.515 176.110 177.584 0.069 0.000 1.073 122 A CA -0.574 51.518 52.037 0.092 0.000 0.700 122 A CB 1.768 20.888 19.000 0.199 0.000 1.296 122 A HN 0.594 nan 8.150 nan 0.000 0.405 123 L N 1.577 122.827 121.223 0.045 0.000 2.349 123 L HA 0.573 4.916 4.340 0.004 0.000 0.275 123 L C -0.554 176.332 176.870 0.027 0.000 1.115 123 L CA 0.111 54.969 54.840 0.030 0.000 0.820 123 L CB 1.293 43.361 42.059 0.016 0.000 1.135 123 L HN 0.405 nan 8.230 nan 0.000 0.445 124 V N 6.351 126.285 119.914 0.033 0.000 2.348 124 V HA 0.280 4.402 4.120 0.004 0.000 0.270 124 V C 0.428 176.525 176.094 0.004 0.000 1.037 124 V CA -0.834 61.474 62.300 0.014 0.000 0.872 124 V CB 0.562 32.406 31.823 0.034 0.000 1.002 124 V HN 0.858 nan 8.190 nan 0.000 0.464 125 K N 0.000 120.393 120.400 -0.012 0.000 2.780 125 K HA 0.000 4.322 4.320 0.004 0.000 0.191 125 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 125 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543