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 2faw_1_A DATA FIRST_RESID 5 DATA SEQUENCE RVYIVEVLNE FPHDPYAFTQ GLVYAENDTL FESTGLYGRS SVRQVALQTG DATA SEQUENCE KVENIHKMDD SYFGEGLTLL NEKLYQVVWL KNIGFIYDRR TLSNIKNFTH DATA SEQUENCE QMKDGWGLAT DGKILYGSDG TSILYEIDPH TFKLIKKHNV KYNGHRVIRL DATA SEQUENCE NELEYINGEV WANIWQTDcI ARISAKDGTL LGWILLPNLR KKLIDEGFRD DATA SEQUENCE IDVLNGIAWD QENKRIFVTG KLWPKLFEIK LHLVRHRIPD GYIERHcLNL 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.180 176.300 -0.200 0.000 0.893 5 R CA 0.000 55.993 56.100 -0.178 0.000 0.921 5 R CB 0.000 30.186 30.300 -0.189 0.000 0.687 6 V N 3.076 122.752 119.914 -0.396 0.000 2.656 6 V HA 0.583 4.706 4.120 0.006 0.000 0.307 6 V C -1.280 174.518 176.094 -0.494 0.000 1.051 6 V CA -0.818 61.341 62.300 -0.235 0.000 0.893 6 V CB 1.894 33.652 31.823 -0.109 0.000 0.999 6 V HN 0.574 nan 8.190 nan 0.000 0.426 7 Y N 3.941 124.202 120.300 -0.066 0.000 2.485 7 Y HA 0.744 5.297 4.550 0.006 0.000 0.345 7 Y C 0.340 176.215 175.900 -0.041 0.000 0.998 7 Y CA -0.894 57.163 58.100 -0.072 0.000 1.059 7 Y CB 1.830 40.213 38.460 -0.128 0.000 1.234 7 Y HN 0.647 nan 8.280 nan 0.000 0.461 8 I N 0.487 121.145 120.570 0.145 0.000 3.076 8 I HA 0.904 5.078 4.170 0.006 0.000 0.313 8 I C -0.669 175.542 176.117 0.157 0.000 1.053 8 I CA -1.440 59.932 61.300 0.119 0.000 1.048 8 I CB 1.868 39.919 38.000 0.085 0.000 1.264 8 I HN 0.365 nan 8.210 nan 0.000 0.498 9 V N -0.289 119.700 119.914 0.125 0.000 2.680 9 V HA 0.592 4.715 4.120 0.006 0.000 0.309 9 V C -0.626 175.565 176.094 0.160 0.000 1.052 9 V CA -0.525 61.854 62.300 0.131 0.000 0.908 9 V CB 1.624 33.494 31.823 0.079 0.000 1.001 9 V HN 0.994 nan 8.190 nan 0.000 0.431 10 E N 2.899 123.232 120.200 0.222 0.000 2.166 10 E HA 0.564 4.918 4.350 0.006 0.000 0.275 10 E C -1.261 175.432 176.600 0.156 0.000 0.941 10 E CA -0.803 55.718 56.400 0.203 0.000 0.784 10 E CB 2.175 32.078 29.700 0.338 0.000 1.115 10 E HN 0.732 nan 8.360 nan 0.000 0.399 11 V N 6.781 126.776 119.914 0.134 0.000 2.470 11 V HA 0.020 4.143 4.120 0.006 0.000 0.276 11 V C 1.238 177.432 176.094 0.167 0.000 1.040 11 V CA 0.202 62.616 62.300 0.190 0.000 1.008 11 V CB 0.828 32.796 31.823 0.242 0.000 0.990 11 V HN 0.816 nan 8.190 nan 0.000 0.477 12 L N 3.665 124.990 121.223 0.169 0.000 2.202 12 L HA 0.271 4.614 4.340 0.006 0.000 0.205 12 L C 0.681 177.605 176.870 0.091 0.000 1.083 12 L CA 0.768 55.683 54.840 0.125 0.000 0.790 12 L CB 0.049 42.178 42.059 0.116 0.000 0.942 12 L HN 0.636 nan 8.230 nan 0.000 0.452 13 N N -0.385 118.377 118.700 0.104 0.000 2.405 13 N HA 0.285 5.028 4.740 0.006 0.000 0.274 13 N C -1.327 174.068 175.510 -0.191 0.000 1.170 13 N CA -0.433 52.541 53.050 -0.126 0.000 0.848 13 N CB 2.322 40.648 38.487 -0.267 0.000 1.629 13 N HN 0.002 nan 8.380 nan 0.000 0.481 14 E N 0.880 120.835 120.200 -0.408 0.000 2.191 14 E HA 0.556 4.910 4.350 0.006 0.000 0.274 14 E C -0.967 175.181 176.600 -0.753 0.000 0.948 14 E CA -0.444 55.691 56.400 -0.441 0.000 0.802 14 E CB 1.701 31.238 29.700 -0.272 0.000 1.137 14 E HN 0.306 nan 8.360 nan 0.000 0.397 15 F N 1.188 121.040 119.950 -0.163 0.000 2.588 15 F HA 0.389 4.920 4.527 0.006 0.000 0.314 15 F C -2.295 173.429 175.800 -0.126 0.000 1.069 15 F CA -2.668 55.270 58.000 -0.102 0.000 0.931 15 F CB 1.445 40.395 39.000 -0.084 0.000 1.260 15 F HN 0.215 nan 8.300 nan 0.000 0.465 16 P HA 0.085 nan 4.420 nan 0.000 0.271 16 P C -1.178 176.184 177.300 0.103 0.000 1.216 16 P CA 0.196 63.327 63.100 0.052 0.000 0.776 16 P CB 0.441 32.166 31.700 0.041 0.000 0.881 17 H N 2.039 121.087 119.070 -0.036 0.000 2.717 17 H HA 0.205 4.765 4.556 0.006 0.000 0.366 17 H C -0.833 174.493 175.328 -0.003 0.000 1.132 17 H CA -0.768 55.269 56.048 -0.018 0.000 1.180 17 H CB 1.645 31.409 29.762 0.003 0.000 1.678 17 H HN 0.289 nan 8.280 nan 0.000 0.537 18 D N 5.730 125.780 120.400 -0.583 0.000 2.426 18 D HA -0.011 4.633 4.640 0.006 0.000 0.261 18 D C -1.611 174.514 176.300 -0.292 0.000 1.245 18 D CA -1.617 52.179 54.000 -0.341 0.000 0.917 18 D CB 1.253 41.870 40.800 -0.306 0.000 1.123 18 D HN 0.391 nan 8.370 nan 0.000 0.508 19 P HA -0.089 nan 4.420 nan 0.000 0.242 19 P C 0.327 177.466 177.300 -0.268 0.000 1.197 19 P CA 0.644 63.690 63.100 -0.092 0.000 0.765 19 P CB -0.059 31.589 31.700 -0.087 0.000 0.936 20 Y N -0.203 120.103 120.300 0.010 0.000 2.458 20 Y HA 0.395 4.948 4.550 0.005 0.000 0.256 20 Y C 1.352 177.281 175.900 0.047 0.000 1.159 20 Y CA -0.429 57.699 58.100 0.047 0.000 1.261 20 Y CB 0.018 38.490 38.460 0.020 0.000 1.119 20 Y HN -0.120 nan 8.280 nan 0.000 0.524 21 A N 0.358 123.214 122.820 0.060 0.000 2.350 21 A HA 0.203 4.527 4.320 0.006 0.000 0.293 21 A C -0.775 176.925 177.584 0.193 0.000 1.231 21 A CA -0.267 51.807 52.037 0.063 0.000 0.883 21 A CB -0.664 18.259 19.000 -0.128 0.000 1.133 21 A HN 0.345 nan 8.150 nan 0.000 0.533 22 F N 3.823 123.771 119.950 -0.003 0.000 2.652 22 F HA 0.187 4.718 4.527 0.006 0.000 0.352 22 F C 0.742 176.520 175.800 -0.037 0.000 1.259 22 F CA 0.099 58.082 58.000 -0.028 0.000 1.249 22 F CB -0.096 38.831 39.000 -0.123 0.000 1.628 22 F HN 0.508 nan 8.300 nan 0.000 0.654 23 T N 4.540 119.038 114.554 -0.094 0.000 2.829 23 T HA -0.002 4.351 4.350 0.006 0.000 0.293 23 T C 0.944 175.543 174.700 -0.168 0.000 0.970 23 T CA 0.092 62.147 62.100 -0.074 0.000 1.168 23 T CB 0.644 69.442 68.868 -0.117 0.000 0.911 23 T HN 0.536 nan 8.240 nan 0.000 0.535 24 Q N 1.297 121.062 119.800 -0.059 0.000 2.157 24 Q HA 0.240 4.583 4.340 0.006 0.000 0.235 24 Q C 0.742 176.748 176.000 0.009 0.000 0.803 24 Q CA 0.013 55.780 55.803 -0.060 0.000 0.967 24 Q CB 1.682 30.425 28.738 0.008 0.000 1.150 24 Q HN 0.792 nan 8.270 nan 0.000 0.482 25 G N 1.100 109.924 108.800 0.041 0.000 2.740 25 G HA2 0.565 4.529 3.960 0.006 0.000 0.296 25 G HA3 0.565 4.529 3.960 0.006 0.000 0.296 25 G C -2.087 172.866 174.900 0.089 0.000 1.439 25 G CA -0.291 44.862 45.100 0.089 0.000 1.066 25 G HN -0.019 nan 8.290 nan 0.000 0.527 26 L N 2.177 123.464 121.223 0.107 0.000 2.464 26 L HA 0.822 5.166 4.340 0.006 0.000 0.266 26 L C -1.180 175.790 176.870 0.166 0.000 0.965 26 L CA -0.682 54.226 54.840 0.114 0.000 0.833 26 L CB 2.359 44.461 42.059 0.071 0.000 1.296 26 L HN 0.430 nan 8.230 nan 0.000 0.405 27 V N 4.285 124.314 119.914 0.191 0.000 2.760 27 V HA 0.406 4.529 4.120 0.006 0.000 0.309 27 V C -1.439 174.798 176.094 0.239 0.000 1.077 27 V CA -0.687 61.758 62.300 0.242 0.000 0.910 27 V CB 2.021 34.011 31.823 0.278 0.000 1.008 27 V HN 0.651 nan 8.190 nan 0.000 0.424 28 Y N 3.376 123.766 120.300 0.149 0.000 2.331 28 Y HA 0.684 5.237 4.550 0.006 0.000 0.338 28 Y C 0.550 176.518 175.900 0.114 0.000 0.992 28 Y CA 0.229 58.381 58.100 0.086 0.000 1.121 28 Y CB 1.789 40.316 38.460 0.111 0.000 1.184 28 Y HN 0.755 nan 8.280 nan 0.000 0.469 29 A N 4.305 126.877 122.820 -0.413 0.000 2.070 29 A HA 0.349 4.673 4.320 0.006 0.000 0.221 29 A C -0.061 177.384 177.584 -0.231 0.000 1.603 29 A CA 0.986 52.961 52.037 -0.104 0.000 0.639 29 A CB -0.058 19.005 19.000 0.104 0.000 1.235 29 A HN 0.724 nan 8.150 nan 0.000 0.518 30 E N -1.746 118.176 120.200 -0.463 0.000 2.409 30 E HA 0.173 4.527 4.350 0.006 0.000 0.280 30 E C -1.519 174.934 176.600 -0.245 0.000 1.079 30 E CA -0.714 55.580 56.400 -0.176 0.000 0.840 30 E CB -0.141 29.556 29.700 -0.006 0.000 1.309 30 E HN 0.252 nan 8.360 nan 0.000 0.447 31 N N 1.341 120.035 118.700 -0.010 0.000 2.725 31 N HA -0.182 4.562 4.740 0.006 0.000 0.251 31 N C -0.903 174.542 175.510 -0.108 0.000 1.031 31 N CA 1.615 54.650 53.050 -0.026 0.000 0.720 31 N CB -1.259 37.198 38.487 -0.051 0.000 0.930 31 N HN 0.721 nan 8.380 nan 0.000 0.543 32 D N -2.670 117.685 120.400 -0.075 0.000 2.870 32 D HA -0.154 4.489 4.640 0.006 0.000 0.228 32 D C -0.668 175.410 176.300 -0.371 0.000 1.147 32 D CA 1.671 55.580 54.000 -0.152 0.000 0.757 32 D CB -1.434 39.306 40.800 -0.101 0.000 1.091 32 D HN 0.473 nan 8.370 nan 0.000 0.429 33 T N 0.525 114.733 114.554 -0.576 0.000 2.770 33 T HA 0.637 4.991 4.350 0.006 0.000 0.283 33 T C 0.645 174.898 174.700 -0.746 0.000 0.988 33 T CA -0.619 61.128 62.100 -0.588 0.000 0.957 33 T CB 1.410 69.981 68.868 -0.496 0.000 0.930 33 T HN 0.019 nan 8.240 nan 0.000 0.443 34 L N 2.633 123.477 121.223 -0.632 0.000 2.334 34 L HA 0.717 5.060 4.340 0.006 0.000 0.270 34 L C -0.859 175.645 176.870 -0.610 0.000 1.018 34 L CA -1.056 53.507 54.840 -0.461 0.000 0.811 34 L CB 1.191 43.068 42.059 -0.303 0.000 1.271 34 L HN 0.513 nan 8.230 nan 0.000 0.443 35 F N 0.002 119.896 119.950 -0.094 0.000 2.546 35 F HA 0.522 5.052 4.527 0.006 0.000 0.320 35 F C -0.020 175.766 175.800 -0.024 0.000 1.076 35 F CA -0.543 57.420 58.000 -0.060 0.000 0.928 35 F CB 2.078 41.053 39.000 -0.043 0.000 1.189 35 F HN 0.376 nan 8.300 nan 0.000 0.465 36 E N 0.745 121.042 120.200 0.163 0.000 2.314 36 E HA 0.503 4.857 4.350 0.006 0.000 0.272 36 E C -1.651 175.000 176.600 0.086 0.000 0.884 36 E CA -0.621 55.843 56.400 0.107 0.000 0.753 36 E CB 2.041 31.788 29.700 0.078 0.000 1.213 36 E HN 0.495 nan 8.360 nan 0.000 0.432 37 S N 2.242 117.991 115.700 0.081 0.000 2.454 37 S HA 0.535 5.009 4.470 0.006 0.000 0.306 37 S C -0.751 173.883 174.600 0.057 0.000 1.100 37 S CA -0.385 57.853 58.200 0.063 0.000 1.087 37 S CB 1.109 64.367 63.200 0.095 0.000 1.019 37 S HN 0.527 nan 8.310 nan 0.000 0.480 38 T N 1.988 116.565 114.554 0.038 0.000 2.888 38 T HA 0.805 5.159 4.350 0.006 0.000 0.284 38 T C 0.606 175.282 174.700 -0.039 0.000 1.017 38 T CA -0.513 61.606 62.100 0.032 0.000 1.022 38 T CB 1.315 70.204 68.868 0.035 0.000 1.013 38 T HN 0.712 nan 8.240 nan 0.000 0.465 39 G N 1.232 109.987 108.800 -0.076 0.000 2.606 39 G HA2 0.697 4.660 3.960 0.006 0.000 0.262 39 G HA3 0.697 4.660 3.960 0.006 0.000 0.262 39 G C -0.645 173.667 174.900 -0.980 0.000 1.394 39 G CA -1.410 43.318 45.100 -0.621 0.000 1.044 39 G HN 1.247 nan 8.290 nan 0.000 0.553 40 L N -1.725 118.116 121.223 -2.303 0.000 0.699 40 L HA -0.157 4.187 4.340 0.006 0.000 0.365 40 L C -1.195 175.242 176.870 -0.721 0.000 1.004 40 L CA -0.773 53.233 54.840 -1.390 0.000 1.219 40 L CB -0.707 40.896 42.059 -0.760 0.000 0.401 40 L HN 0.602 nan 8.230 nan 0.000 0.241 41 Y N 2.221 122.441 120.300 -0.133 0.000 2.544 41 Y HA 0.345 4.899 4.550 0.006 0.000 0.330 41 Y C 1.455 177.333 175.900 -0.037 0.000 1.136 41 Y CA 1.457 59.571 58.100 0.023 0.000 1.417 41 Y CB 0.790 39.328 38.460 0.130 0.000 1.229 41 Y HN 0.777 nan 8.280 nan 0.000 0.532 42 G N 2.679 111.553 108.800 0.124 0.000 2.195 42 G HA2 -0.296 3.668 3.960 0.006 0.000 0.246 42 G HA3 -0.296 3.668 3.960 0.006 0.000 0.246 42 G C 0.989 175.887 174.900 -0.004 0.000 0.984 42 G CA 0.257 45.388 45.100 0.052 0.000 0.633 42 G HN 0.636 nan 8.290 nan 0.000 0.525 43 R N -0.143 120.326 120.500 -0.051 0.000 2.538 43 R HA 0.300 4.644 4.340 0.006 0.000 0.372 43 R C 0.429 176.678 176.300 -0.085 0.000 0.950 43 R CA 0.317 56.376 56.100 -0.068 0.000 1.168 43 R CB 0.753 31.005 30.300 -0.080 0.000 1.542 43 R HN 0.247 nan 8.270 nan 0.000 0.536 44 S N 0.956 116.603 115.700 -0.089 0.000 2.565 44 S HA 0.349 4.823 4.470 0.006 0.000 0.276 44 S C 0.001 174.605 174.600 0.007 0.000 1.326 44 S CA -0.199 57.963 58.200 -0.064 0.000 1.045 44 S CB 1.362 64.550 63.200 -0.021 0.000 0.918 44 S HN 0.345 nan 8.310 nan 0.000 0.505 45 S N 0.941 116.649 115.700 0.013 0.000 2.588 45 S HA 0.664 5.138 4.470 0.006 0.000 0.269 45 S C -1.324 173.272 174.600 -0.007 0.000 1.157 45 S CA -0.873 57.338 58.200 0.019 0.000 0.824 45 S CB 0.918 64.114 63.200 -0.006 0.000 1.126 45 S HN 0.380 nan 8.310 nan 0.000 0.464 46 V N 1.496 121.373 119.914 -0.061 0.000 2.555 46 V HA 0.688 4.812 4.120 0.006 0.000 0.302 46 V C -0.264 175.805 176.094 -0.041 0.000 1.038 46 V CA -0.596 61.614 62.300 -0.149 0.000 0.887 46 V CB 1.606 33.089 31.823 -0.568 0.000 0.991 46 V HN 0.916 nan 8.190 nan 0.000 0.434 47 R N 2.677 123.199 120.500 0.035 0.000 2.686 47 R HA 0.518 4.862 4.340 0.006 0.000 0.283 47 R C -0.977 175.361 176.300 0.064 0.000 0.978 47 R CA -0.722 55.398 56.100 0.032 0.000 0.897 47 R CB 2.585 32.877 30.300 -0.015 0.000 1.192 47 R HN 0.753 nan 8.270 nan 0.000 0.457 48 Q N 2.358 122.129 119.800 -0.049 0.000 2.257 48 Q HA 0.471 4.815 4.340 0.006 0.000 0.255 48 Q C -1.313 174.481 176.000 -0.344 0.000 0.920 48 Q CA -0.563 54.977 55.803 -0.438 0.000 0.927 48 Q CB 1.531 30.057 28.738 -0.354 0.000 1.229 48 Q HN 0.372 nan 8.270 nan 0.000 0.433 49 V N 2.482 122.137 119.914 -0.431 0.000 2.709 49 V HA 0.595 4.719 4.120 0.006 0.000 0.308 49 V C -0.593 175.311 176.094 -0.317 0.000 1.062 49 V CA -0.955 61.177 62.300 -0.279 0.000 0.901 49 V CB 1.714 33.421 31.823 -0.194 0.000 1.003 49 V HN 0.928 nan 8.190 nan 0.000 0.425 50 A N 3.345 126.024 122.820 -0.234 0.000 2.404 50 A HA 0.474 4.798 4.320 0.006 0.000 0.273 50 A C 0.908 178.349 177.584 -0.239 0.000 1.144 50 A CA -0.174 51.729 52.037 -0.224 0.000 0.806 50 A CB 0.317 19.229 19.000 -0.146 0.000 1.080 50 A HN 1.033 nan 8.150 nan 0.000 0.509 51 L N 2.285 123.309 121.223 -0.333 0.000 2.012 51 L HA -0.204 4.139 4.340 0.006 0.000 0.210 51 L C 2.178 178.836 176.870 -0.354 0.000 1.073 51 L CA 2.200 56.739 54.840 -0.500 0.000 0.748 51 L CB -0.452 41.193 42.059 -0.689 0.000 0.891 51 L HN 0.744 nan 8.230 nan 0.000 0.431 52 Q N -0.641 119.070 119.800 -0.149 0.000 2.170 52 Q HA -0.113 4.231 4.340 0.006 0.000 0.203 52 Q C 2.013 178.110 176.000 0.161 0.000 0.976 52 Q CA 2.100 57.978 55.803 0.124 0.000 0.858 52 Q CB -0.506 28.289 28.738 0.094 0.000 0.907 52 Q HN 0.810 nan 8.270 nan 0.000 0.433 53 T N -5.451 109.126 114.554 0.039 0.000 2.975 53 T HA 0.364 4.718 4.350 0.006 0.000 0.257 53 T C 1.319 176.026 174.700 0.011 0.000 1.003 53 T CA 0.570 62.690 62.100 0.032 0.000 0.932 53 T CB 0.693 69.561 68.868 -0.001 0.000 1.087 53 T HN 0.319 nan 8.240 nan 0.000 0.512 54 G N 2.051 110.838 108.800 -0.022 0.000 2.166 54 G HA2 -0.337 3.627 3.960 0.006 0.000 0.260 54 G HA3 -0.337 3.627 3.960 0.006 0.000 0.260 54 G C -0.001 174.858 174.900 -0.067 0.000 0.986 54 G CA 0.552 45.629 45.100 -0.039 0.000 0.683 54 G HN 0.891 nan 8.290 nan 0.000 0.527 55 K N 0.486 120.846 120.400 -0.068 0.000 2.368 55 K HA 0.440 4.764 4.320 0.006 0.000 0.282 55 K C 0.653 177.198 176.600 -0.093 0.000 1.035 55 K CA -0.526 55.720 56.287 -0.068 0.000 0.973 55 K CB 0.644 33.110 32.500 -0.058 0.000 0.957 55 K HN 0.035 nan 8.250 nan 0.000 0.474 56 V N 5.609 125.473 119.914 -0.082 0.000 2.439 56 V HA 0.010 4.134 4.120 0.006 0.000 0.271 56 V C 0.781 176.827 176.094 -0.081 0.000 1.040 56 V CA 0.244 62.492 62.300 -0.088 0.000 1.002 56 V CB 0.822 32.604 31.823 -0.069 0.000 1.000 56 V HN 0.948 nan 8.190 nan 0.000 0.477 57 E N 3.193 123.332 120.200 -0.102 0.000 2.307 57 E HA 0.102 4.456 4.350 0.006 0.000 0.195 57 E C 0.386 176.950 176.600 -0.059 0.000 0.975 57 E CA 0.225 56.572 56.400 -0.088 0.000 0.878 57 E CB 0.401 30.027 29.700 -0.124 0.000 0.845 57 E HN 0.648 nan 8.360 nan 0.000 0.488 58 N N 0.163 118.831 118.700 -0.054 0.000 2.367 58 N HA 0.380 5.124 4.740 0.006 0.000 0.278 58 N C -1.992 173.518 175.510 0.001 0.000 1.117 58 N CA -0.519 52.525 53.050 -0.010 0.000 0.867 58 N CB 1.851 40.355 38.487 0.029 0.000 1.649 58 N HN -0.004 nan 8.380 nan 0.000 0.479 59 I N 1.321 121.896 120.570 0.009 0.000 2.656 59 I HA 0.355 4.529 4.170 0.006 0.000 0.292 59 I C -1.454 174.680 176.117 0.027 0.000 1.144 59 I CA -0.750 60.555 61.300 0.007 0.000 1.038 59 I CB 1.606 39.593 38.000 -0.022 0.000 1.244 59 I HN 0.734 nan 8.210 nan 0.000 0.420 60 H N 6.976 125.998 119.070 -0.079 0.000 2.581 60 H HA 0.352 4.911 4.556 0.006 0.000 0.308 60 H C -0.853 174.434 175.328 -0.068 0.000 1.040 60 H CA -0.573 55.430 56.048 -0.075 0.000 1.231 60 H CB 0.988 30.656 29.762 -0.156 0.000 1.396 60 H HN 0.479 nan 8.280 nan 0.000 0.467 61 K N 6.631 126.839 120.400 -0.320 0.000 2.312 61 K HA 0.193 4.517 4.320 0.006 0.000 0.287 61 K C -0.426 176.008 176.600 -0.277 0.000 1.062 61 K CA -0.469 55.698 56.287 -0.199 0.000 0.934 61 K CB 0.538 32.952 32.500 -0.143 0.000 1.027 61 K HN 0.655 nan 8.250 nan 0.000 0.478 62 M N 2.623 122.206 119.600 -0.027 0.000 2.202 62 M HA 0.033 4.516 4.480 0.006 0.000 0.316 62 M C 0.207 176.568 176.300 0.102 0.000 1.138 62 M CA -0.210 55.158 55.300 0.114 0.000 1.151 62 M CB 0.459 33.194 32.600 0.226 0.000 1.422 62 M HN 0.701 nan 8.290 nan 0.000 0.471 63 D N 0.668 121.192 120.400 0.207 0.000 2.506 63 D HA -0.084 4.559 4.640 0.006 0.000 0.234 63 D C 0.412 176.760 176.300 0.080 0.000 1.143 63 D CA 0.290 54.349 54.000 0.098 0.000 0.871 63 D CB 0.680 41.496 40.800 0.027 0.000 1.190 63 D HN 0.448 nan 8.370 nan 0.000 0.459 64 D N 1.006 121.420 120.400 0.024 0.000 2.265 64 D HA -0.153 4.491 4.640 0.006 0.000 0.208 64 D C 1.774 178.142 176.300 0.113 0.000 0.977 64 D CA 1.058 55.097 54.000 0.065 0.000 0.871 64 D CB -0.203 40.611 40.800 0.022 0.000 0.925 64 D HN 0.420 nan 8.370 nan 0.000 0.485 65 S N -1.077 114.585 115.700 -0.065 0.000 2.527 65 S HA -0.065 4.408 4.470 0.006 0.000 0.222 65 S C 0.488 175.143 174.600 0.093 0.000 0.985 65 S CA -0.123 58.000 58.200 -0.128 0.000 0.921 65 S CB -0.186 62.797 63.200 -0.361 0.000 0.772 65 S HN 0.050 nan 8.310 nan 0.000 0.529 66 Y N 0.639 121.171 120.300 0.387 0.000 2.419 66 Y HA 0.618 5.172 4.550 0.006 0.000 0.328 66 Y C -0.589 175.515 175.900 0.341 0.000 1.162 66 Y CA -2.230 56.114 58.100 0.408 0.000 1.174 66 Y CB 0.765 39.397 38.460 0.287 0.000 1.228 66 Y HN 0.202 nan 8.280 nan 0.000 0.473 67 F N 1.693 121.834 119.950 0.317 0.000 2.430 67 F HA 0.609 5.139 4.527 0.006 0.000 0.362 67 F C 0.548 176.440 175.800 0.153 0.000 1.103 67 F CA -0.932 57.052 58.000 -0.028 0.000 1.045 67 F CB 0.599 39.449 39.000 -0.250 0.000 1.276 67 F HN 0.628 nan 8.300 nan 0.000 0.444 68 G N 4.827 113.739 108.800 0.187 0.000 2.380 68 G HA2 0.287 4.250 3.960 0.006 0.000 0.242 68 G HA3 0.287 4.250 3.960 0.006 0.000 0.242 68 G C -0.268 174.792 174.900 0.266 0.000 1.298 68 G CA -0.145 45.087 45.100 0.219 0.000 0.878 68 G HN 0.656 nan 8.290 nan 0.000 0.542 69 E N 0.766 121.118 120.200 0.253 0.000 4.087 69 E HA 0.380 4.734 4.350 0.006 0.000 0.195 69 E C 1.132 177.828 176.600 0.160 0.000 0.963 69 E CA -0.399 56.114 56.400 0.188 0.000 1.167 69 E CB -0.127 29.695 29.700 0.203 0.000 1.838 69 E HN 0.571 nan 8.360 nan 0.000 0.390 70 G N 0.808 109.710 108.800 0.171 0.000 2.559 70 G HA2 0.343 4.307 3.960 0.006 0.000 0.235 70 G HA3 0.343 4.307 3.960 0.006 0.000 0.235 70 G C -0.775 174.253 174.900 0.214 0.000 1.266 70 G CA 0.123 45.331 45.100 0.179 0.000 0.847 70 G HN 0.103 nan 8.290 nan 0.000 0.583 71 L N 0.326 121.670 121.223 0.202 0.000 2.482 71 L HA 0.770 5.113 4.340 0.006 0.000 0.263 71 L C -0.155 176.844 176.870 0.215 0.000 0.957 71 L CA -0.368 54.604 54.840 0.220 0.000 0.836 71 L CB 2.559 44.722 42.059 0.173 0.000 1.324 71 L HN 0.783 nan 8.230 nan 0.000 0.406 72 T N 3.256 117.955 114.554 0.242 0.000 2.816 72 T HA 0.688 5.041 4.350 0.006 0.000 0.299 72 T C -2.122 172.705 174.700 0.213 0.000 1.230 72 T CA -0.448 61.776 62.100 0.207 0.000 1.007 72 T CB 1.270 70.243 68.868 0.175 0.000 1.289 72 T HN 0.683 nan 8.240 nan 0.000 0.508 73 L N 3.567 124.885 121.223 0.159 0.000 2.356 73 L HA 0.925 5.268 4.340 0.006 0.000 0.277 73 L C -1.849 175.093 176.870 0.121 0.000 0.996 73 L CA -0.668 54.241 54.840 0.115 0.000 0.822 73 L CB 1.296 43.383 42.059 0.047 0.000 1.256 73 L HN 0.613 nan 8.230 nan 0.000 0.413 74 L N 5.097 126.427 121.223 0.178 0.000 2.470 74 L HA 0.537 4.880 4.340 0.006 0.000 0.268 74 L C -0.293 176.662 176.870 0.141 0.000 0.964 74 L CA 0.084 54.982 54.840 0.098 0.000 0.839 74 L CB 1.620 43.636 42.059 -0.071 0.000 1.276 74 L HN 0.797 nan 8.230 nan 0.000 0.403 75 N N 4.054 122.790 118.700 0.059 0.000 2.714 75 N HA -0.210 4.533 4.740 0.006 0.000 0.252 75 N C -0.383 175.157 175.510 0.051 0.000 1.014 75 N CA 0.790 53.869 53.050 0.048 0.000 0.735 75 N CB -0.630 37.884 38.487 0.045 0.000 0.924 75 N HN 0.806 nan 8.380 nan 0.000 0.540 76 E N -2.960 117.260 120.200 0.032 0.000 3.170 76 E HA -0.249 4.105 4.350 0.006 0.000 0.284 76 E C -0.526 176.052 176.600 -0.037 0.000 0.967 76 E CA 1.260 57.657 56.400 -0.005 0.000 0.919 76 E CB -0.816 28.885 29.700 0.002 0.000 1.469 76 E HN 0.642 nan 8.360 nan 0.000 0.444 77 K N 0.195 120.597 120.400 0.002 0.000 2.316 77 K HA 0.581 4.905 4.320 0.006 0.000 0.251 77 K C -0.041 176.525 176.600 -0.055 0.000 0.934 77 K CA -0.679 55.562 56.287 -0.076 0.000 0.802 77 K CB 1.691 34.114 32.500 -0.130 0.000 1.171 77 K HN -0.099 nan 8.250 nan 0.000 0.426 78 L N 3.390 124.535 121.223 -0.130 0.000 2.292 78 L HA 0.386 4.729 4.340 0.006 0.000 0.284 78 L C -0.891 175.997 176.870 0.029 0.000 1.065 78 L CA -0.675 54.159 54.840 -0.009 0.000 0.806 78 L CB 0.348 42.355 42.059 -0.087 0.000 1.175 78 L HN 0.494 nan 8.230 nan 0.000 0.431 79 Y N 2.352 122.766 120.300 0.189 0.000 2.352 79 Y HA 0.468 5.021 4.550 0.006 0.000 0.339 79 Y C 0.044 176.162 175.900 0.362 0.000 0.992 79 Y CA -0.417 57.863 58.100 0.300 0.000 1.100 79 Y CB 1.765 40.317 38.460 0.154 0.000 1.192 79 Y HN 0.486 nan 8.280 nan 0.000 0.458 80 Q N 3.245 123.392 119.800 0.579 0.000 2.331 80 Q HA 0.676 5.020 4.340 0.006 0.000 0.272 80 Q C -1.514 174.689 176.000 0.337 0.000 1.062 80 Q CA -0.938 55.134 55.803 0.448 0.000 0.806 80 Q CB 2.431 31.479 28.738 0.517 0.000 1.312 80 Q HN 0.670 nan 8.270 nan 0.000 0.431 81 V N 0.296 120.378 119.914 0.280 0.000 3.267 81 V HA 0.922 5.045 4.120 0.006 0.000 0.317 81 V C -0.176 176.048 176.094 0.217 0.000 1.131 81 V CA -0.520 61.877 62.300 0.162 0.000 1.031 81 V CB 1.421 33.347 31.823 0.173 0.000 1.159 81 V HN 0.627 nan 8.190 nan 0.000 0.454 82 V N -3.446 116.603 119.914 0.224 0.000 3.114 82 V HA 0.632 4.756 4.120 0.006 0.000 0.308 82 V C -1.099 175.240 176.094 0.407 0.000 1.168 82 V CA -0.752 61.753 62.300 0.341 0.000 1.015 82 V CB 1.605 33.648 31.823 0.366 0.000 1.050 82 V HN 1.205 nan 8.190 nan 0.000 0.433 83 W N 4.204 125.626 121.300 0.204 0.000 2.218 83 W HA 0.699 5.362 4.660 0.005 0.000 0.326 83 W C 0.752 177.349 176.519 0.130 0.000 1.276 83 W CA -0.848 56.530 57.345 0.055 0.000 1.210 83 W CB 0.432 29.698 29.460 -0.323 0.000 1.143 83 W HN 0.878 nan 8.180 nan 0.000 0.563 84 L N 3.421 124.530 121.223 -0.189 0.000 4.040 84 L HA -0.331 4.013 4.340 0.006 0.000 0.410 84 L C 0.065 176.899 176.870 -0.060 0.000 1.187 84 L CA 0.736 55.395 54.840 -0.303 0.000 0.956 84 L CB -1.780 39.917 42.059 -0.603 0.000 2.022 84 L HN 0.531 nan 8.230 nan 0.000 0.897 85 K N -0.639 119.792 120.400 0.051 0.000 2.509 85 K HA 0.433 4.757 4.320 0.006 0.000 0.266 85 K C 0.133 176.700 176.600 -0.056 0.000 0.987 85 K CA -0.831 55.460 56.287 0.007 0.000 0.868 85 K CB 1.441 33.978 32.500 0.062 0.000 1.421 85 K HN -0.141 nan 8.250 nan 0.000 0.444 86 N N 0.341 118.890 118.700 -0.251 0.000 2.230 86 N HA 0.208 4.951 4.740 0.006 0.000 0.202 86 N C -0.380 174.683 175.510 -0.743 0.000 1.119 86 N CA -0.107 52.541 53.050 -0.670 0.000 0.851 86 N CB 0.446 38.625 38.487 -0.514 0.000 0.990 86 N HN 0.390 nan 8.380 nan 0.000 0.497 87 I N 0.283 120.546 120.570 -0.512 0.000 2.532 87 I HA 0.429 4.603 4.170 0.006 0.000 0.292 87 I C 0.327 175.842 176.117 -1.003 0.000 1.014 87 I CA -0.405 60.461 61.300 -0.722 0.000 1.340 87 I CB 0.743 38.360 38.000 -0.637 0.000 1.422 87 I HN 0.016 nan 8.210 nan 0.000 0.528 88 G N 5.469 113.289 108.800 -1.633 0.000 2.533 88 G HA2 0.644 4.607 3.960 0.006 0.000 0.304 88 G HA3 0.644 4.607 3.960 0.006 0.000 0.304 88 G C -1.675 172.126 174.900 -1.832 0.000 1.263 88 G CA -0.423 43.384 45.100 -2.155 0.000 0.964 88 G HN 0.391 nan 8.290 nan 0.000 0.479 89 F N -0.142 119.465 119.950 -0.571 0.000 2.508 89 F HA 0.626 5.156 4.527 0.005 0.000 0.325 89 F C 0.298 175.894 175.800 -0.339 0.000 1.090 89 F CA -0.913 56.788 58.000 -0.499 0.000 0.945 89 F CB 2.243 40.881 39.000 -0.604 0.000 1.156 89 F HN 0.132 nan 8.300 nan 0.000 0.463 90 I N 2.933 123.304 120.570 -0.331 0.000 2.474 90 I HA 0.409 4.583 4.170 0.006 0.000 0.294 90 I C -1.295 174.462 176.117 -0.600 0.000 1.005 90 I CA -0.848 60.202 61.300 -0.416 0.000 1.113 90 I CB 1.663 39.424 38.000 -0.399 0.000 1.289 90 I HN 0.472 nan 8.210 nan 0.000 0.436 91 Y N 2.308 122.472 120.300 -0.227 0.000 2.446 91 Y HA 0.294 4.848 4.550 0.006 0.000 0.345 91 Y C -0.095 175.686 175.900 -0.198 0.000 0.984 91 Y CA -1.151 56.825 58.100 -0.206 0.000 1.058 91 Y CB 1.456 39.779 38.460 -0.229 0.000 1.220 91 Y HN 0.564 nan 8.280 nan 0.000 0.455 92 D N 1.634 122.039 120.400 0.009 0.000 2.425 92 D HA 0.088 4.732 4.640 0.006 0.000 0.247 92 D C 1.114 177.391 176.300 -0.038 0.000 1.147 92 D CA -0.408 53.578 54.000 -0.023 0.000 0.879 92 D CB 1.027 41.825 40.800 -0.004 0.000 1.179 92 D HN 0.693 nan 8.370 nan 0.000 0.456 93 R N 3.407 123.834 120.500 -0.121 0.000 2.189 93 R HA -0.102 4.242 4.340 0.006 0.000 0.223 93 R C 1.986 178.288 176.300 0.004 0.000 1.092 93 R CA 0.674 56.620 56.100 -0.258 0.000 0.989 93 R CB -0.210 29.848 30.300 -0.403 0.000 0.876 93 R HN 0.427 nan 8.270 nan 0.000 0.457 94 R N 1.071 121.592 120.500 0.035 0.000 2.062 94 R HA -0.058 4.286 4.340 0.006 0.000 0.226 94 R C 1.412 177.761 176.300 0.081 0.000 1.125 94 R CA 1.970 58.116 56.100 0.077 0.000 0.966 94 R CB 0.011 30.339 30.300 0.047 0.000 0.861 94 R HN 0.480 nan 8.270 nan 0.000 0.433 95 T N -2.456 112.137 114.554 0.066 0.000 3.001 95 T HA 0.238 4.591 4.350 0.006 0.000 0.251 95 T C 0.999 175.759 174.700 0.100 0.000 1.040 95 T CA -0.009 62.135 62.100 0.073 0.000 0.985 95 T CB 0.201 69.106 68.868 0.062 0.000 1.011 95 T HN 0.308 nan 8.240 nan 0.000 0.509 96 L N 1.794 123.074 121.223 0.094 0.000 4.040 96 L HA -0.182 4.162 4.340 0.006 0.000 0.410 96 L C 0.538 177.538 176.870 0.217 0.000 1.187 96 L CA 0.329 55.225 54.840 0.094 0.000 0.956 96 L CB -2.695 39.405 42.059 0.068 0.000 2.022 96 L HN 0.676 nan 8.230 nan 0.000 0.897 97 S N -0.433 115.373 115.700 0.177 0.000 2.565 97 S HA 0.208 4.682 4.470 0.006 0.000 0.274 97 S C 0.397 175.034 174.600 0.062 0.000 1.309 97 S CA -0.483 57.813 58.200 0.161 0.000 1.043 97 S CB 1.746 65.000 63.200 0.089 0.000 0.939 97 S HN 0.397 nan 8.310 nan 0.000 0.504 98 N N 3.178 121.833 118.700 -0.074 0.000 2.402 98 N HA 0.112 4.856 4.740 0.006 0.000 0.259 98 N C 0.931 176.316 175.510 -0.209 0.000 1.167 98 N CA -0.400 52.400 53.050 -0.415 0.000 0.949 98 N CB 0.201 38.395 38.487 -0.489 0.000 1.212 98 N HN 0.846 nan 8.380 nan 0.000 0.493 99 I N 0.245 120.692 120.570 -0.205 0.000 3.462 99 I HA 0.322 4.496 4.170 0.006 0.000 0.290 99 I C 0.383 176.445 176.117 -0.091 0.000 1.236 99 I CA 0.121 61.359 61.300 -0.104 0.000 1.418 99 I CB 0.168 38.122 38.000 -0.076 0.000 1.102 99 I HN 0.299 nan 8.210 nan 0.000 0.441 100 K N 0.908 121.228 120.400 -0.132 0.000 2.587 100 K HA 0.413 4.737 4.320 0.006 0.000 0.276 100 K C -1.642 174.891 176.600 -0.113 0.000 0.956 100 K CA -0.662 55.576 56.287 -0.081 0.000 0.857 100 K CB 1.873 34.354 32.500 -0.031 0.000 1.431 100 K HN -0.039 nan 8.250 nan 0.000 0.420 101 N N 1.194 119.827 118.700 -0.112 0.000 2.457 101 N HA 0.629 5.373 4.740 0.006 0.000 0.290 101 N C -1.128 174.226 175.510 -0.260 0.000 1.232 101 N CA -0.363 52.545 53.050 -0.236 0.000 0.852 101 N CB 0.948 39.274 38.487 -0.269 0.000 1.313 101 N HN 0.490 nan 8.380 nan 0.000 0.522 102 F N -2.336 117.240 119.950 -0.623 0.000 2.754 102 F HA 0.793 5.324 4.527 0.006 0.000 0.320 102 F C -0.363 175.093 175.800 -0.574 0.000 1.156 102 F CA -1.010 56.475 58.000 -0.859 0.000 0.950 102 F CB 1.077 38.910 39.000 -1.945 0.000 1.388 102 F HN 0.365 nan 8.300 nan 0.000 0.485 103 T N -1.442 112.958 114.554 -0.256 0.000 2.916 103 T HA 0.768 5.122 4.350 0.006 0.000 0.292 103 T C -1.296 173.436 174.700 0.053 0.000 1.055 103 T CA -0.596 61.337 62.100 -0.279 0.000 1.009 103 T CB 1.839 70.573 68.868 -0.224 0.000 1.118 103 T HN 1.154 nan 8.240 nan 0.000 0.497 104 H N -0.710 118.380 119.070 0.034 0.000 2.908 104 H HA 0.651 5.210 4.556 0.006 0.000 0.350 104 H C -0.416 174.904 175.328 -0.014 0.000 1.217 104 H CA -1.155 54.958 56.048 0.108 0.000 1.168 104 H CB 1.278 31.137 29.762 0.161 0.000 1.891 104 H HN 0.544 nan 8.280 nan 0.000 0.566 105 Q N 0.524 120.416 119.800 0.154 0.000 2.165 105 Q HA 0.312 4.656 4.340 0.006 0.000 0.245 105 Q C -0.316 175.675 176.000 -0.014 0.000 0.841 105 Q CA -0.239 55.592 55.803 0.048 0.000 1.078 105 Q CB 0.510 29.288 28.738 0.068 0.000 1.169 105 Q HN 0.503 nan 8.270 nan 0.000 0.475 106 M N -0.286 119.334 119.600 0.033 0.000 2.219 106 M HA 0.218 4.702 4.480 0.006 0.000 0.280 106 M C 0.999 177.288 176.300 -0.019 0.000 1.189 106 M CA -0.021 55.035 55.300 -0.407 0.000 1.010 106 M CB 0.687 32.849 32.600 -0.731 0.000 1.422 106 M HN -0.043 nan 8.290 nan 0.000 0.504 107 K N -0.092 120.304 120.400 -0.008 0.000 2.365 107 K HA 0.018 4.341 4.320 0.006 0.000 0.197 107 K C -0.320 176.330 176.600 0.084 0.000 1.042 107 K CA 0.617 56.932 56.287 0.047 0.000 0.987 107 K CB 0.198 32.725 32.500 0.045 0.000 0.779 107 K HN 0.482 nan 8.250 nan 0.000 0.484 108 D N -1.857 118.622 120.400 0.131 0.000 2.710 108 D HA 0.181 4.824 4.640 0.006 0.000 0.276 108 D C -1.465 175.025 176.300 0.316 0.000 1.267 108 D CA -0.506 53.653 54.000 0.266 0.000 0.772 108 D CB 1.396 42.380 40.800 0.306 0.000 1.299 108 D HN -0.021 nan 8.370 nan 0.000 0.421 109 G N 0.860 109.935 108.800 0.459 0.000 2.547 109 G HA2 0.438 4.402 3.960 0.006 0.000 0.327 109 G HA3 0.438 4.402 3.960 0.006 0.000 0.327 109 G C -0.439 174.782 174.900 0.534 0.000 1.118 109 G CA -0.350 44.936 45.100 0.310 0.000 1.022 109 G HN 0.260 nan 8.290 nan 0.000 0.464 110 W N 2.678 123.998 121.300 0.032 0.000 3.942 110 W HA 0.499 5.162 4.660 0.005 0.000 0.234 110 W C 1.350 177.896 176.519 0.046 0.000 2.184 110 W CA 0.762 58.123 57.345 0.027 0.000 2.184 110 W CB -0.295 29.170 29.460 0.008 0.000 1.620 110 W HN 0.605 nan 8.180 nan 0.000 0.510 111 G N 0.729 109.747 108.800 0.364 0.000 2.461 111 G HA2 0.640 4.604 3.960 0.006 0.000 0.329 111 G HA3 0.640 4.604 3.960 0.006 0.000 0.329 111 G C -1.603 173.427 174.900 0.217 0.000 1.170 111 G CA -0.494 44.754 45.100 0.247 0.000 0.935 111 G HN 0.041 nan 8.290 nan 0.000 0.492 112 L N -0.032 121.316 121.223 0.208 0.000 2.409 112 L HA 0.791 5.134 4.340 0.006 0.000 0.262 112 L C 0.054 177.052 176.870 0.214 0.000 0.992 112 L CA -0.852 54.113 54.840 0.208 0.000 0.817 112 L CB 2.296 44.487 42.059 0.219 0.000 1.350 112 L HN 0.800 nan 8.230 nan 0.000 0.411 113 A N 0.899 123.863 122.820 0.241 0.000 2.568 113 A HA 0.895 5.218 4.320 0.006 0.000 0.291 113 A C -1.137 176.602 177.584 0.259 0.000 1.159 113 A CA -0.500 51.695 52.037 0.263 0.000 0.679 113 A CB 2.288 21.460 19.000 0.288 0.000 1.285 113 A HN 0.521 nan 8.150 nan 0.000 0.428 114 T N -0.728 113.964 114.554 0.231 0.000 2.932 114 T HA 0.478 4.831 4.350 0.006 0.000 0.318 114 T C -1.260 173.342 174.700 -0.163 0.000 1.265 114 T CA 0.287 62.401 62.100 0.023 0.000 1.036 114 T CB 1.440 70.247 68.868 -0.102 0.000 1.209 114 T HN 0.857 nan 8.240 nan 0.000 0.484 115 D N 1.221 121.351 120.400 -0.450 0.000 2.342 115 D HA 0.282 4.926 4.640 0.006 0.000 0.221 115 D C 1.456 177.491 176.300 -0.442 0.000 1.101 115 D CA 0.659 53.997 54.000 -1.104 0.000 0.837 115 D CB -0.241 39.950 40.800 -1.015 0.000 0.938 115 D HN 1.165 nan 8.370 nan 0.000 0.508 116 G N 0.368 109.016 108.800 -0.253 0.000 2.175 116 G HA2 -0.340 3.623 3.960 0.006 0.000 0.244 116 G HA3 -0.340 3.623 3.960 0.006 0.000 0.244 116 G C 1.038 175.845 174.900 -0.154 0.000 0.982 116 G CA 0.504 45.522 45.100 -0.137 0.000 0.641 116 G HN 0.471 nan 8.290 nan 0.000 0.527 117 K N -0.831 119.440 120.400 -0.215 0.000 2.485 117 K HA 0.451 4.774 4.320 0.006 0.000 0.200 117 K C 1.100 177.534 176.600 -0.277 0.000 1.344 117 K CA 0.749 56.913 56.287 -0.205 0.000 0.948 117 K CB 0.619 33.021 32.500 -0.163 0.000 1.454 117 K HN 0.630 nan 8.250 nan 0.000 0.502 118 I N -1.508 118.849 120.570 -0.356 0.000 3.133 118 I HA 0.455 4.628 4.170 0.006 0.000 0.311 118 I C -0.922 174.869 176.117 -0.543 0.000 1.072 118 I CA -1.296 59.739 61.300 -0.443 0.000 1.015 118 I CB 1.390 39.118 38.000 -0.453 0.000 1.233 118 I HN -0.201 nan 8.210 nan 0.000 0.473 119 L N 2.093 122.998 121.223 -0.531 0.000 2.322 119 L HA 0.485 4.829 4.340 0.006 0.000 0.279 119 L C -1.214 175.369 176.870 -0.478 0.000 1.036 119 L CA -0.616 53.965 54.840 -0.432 0.000 0.807 119 L CB 1.304 43.150 42.059 -0.355 0.000 1.226 119 L HN 0.512 nan 8.230 nan 0.000 0.433 120 Y N 0.372 120.667 120.300 -0.009 0.000 2.387 120 Y HA 0.689 5.242 4.550 0.006 0.000 0.336 120 Y C 0.660 176.621 175.900 0.102 0.000 1.067 120 Y CA -0.618 57.530 58.100 0.080 0.000 1.114 120 Y CB 2.107 40.634 38.460 0.111 0.000 1.208 120 Y HN 0.528 nan 8.280 nan 0.000 0.458 121 G N 0.551 109.538 108.800 0.312 0.000 2.563 121 G HA2 0.615 4.578 3.960 0.006 0.000 0.302 121 G HA3 0.615 4.578 3.960 0.006 0.000 0.302 121 G C -1.379 173.712 174.900 0.319 0.000 1.301 121 G CA -0.931 44.299 45.100 0.217 0.000 0.965 121 G HN 0.646 nan 8.290 nan 0.000 0.480 122 S N -0.724 115.118 115.700 0.236 0.000 2.632 122 S HA 0.707 5.181 4.470 0.006 0.000 0.289 122 S C -0.720 173.948 174.600 0.113 0.000 1.115 122 S CA -0.574 57.776 58.200 0.251 0.000 0.889 122 S CB 2.483 65.825 63.200 0.236 0.000 1.116 122 S HN 0.662 nan 8.310 nan 0.000 0.486 123 D N -1.793 118.560 120.400 -0.079 0.000 2.594 123 D HA 0.321 4.965 4.640 0.006 0.000 0.256 123 D C 1.115 176.588 176.300 -1.379 0.000 1.393 123 D CA 0.129 53.847 54.000 -0.469 0.000 0.797 123 D CB -0.285 40.393 40.800 -0.203 0.000 1.110 123 D HN 1.257 nan 8.370 nan 0.000 0.495 124 G N 0.361 108.400 108.800 -1.268 0.000 2.176 124 G HA2 -0.315 3.648 3.960 0.006 0.000 0.253 124 G HA3 -0.315 3.648 3.960 0.006 0.000 0.253 124 G C 0.684 175.209 174.900 -0.624 0.000 0.979 124 G CA 0.771 44.833 45.100 -1.729 0.000 0.641 124 G HN 0.826 nan 8.290 nan 0.000 0.530 125 T N -1.593 112.759 114.554 -0.337 0.000 2.833 125 T HA 0.577 4.930 4.350 0.006 0.000 0.312 125 T C 1.743 176.420 174.700 -0.038 0.000 1.085 125 T CA 1.004 63.039 62.100 -0.109 0.000 0.955 125 T CB 1.035 69.888 68.868 -0.025 0.000 1.353 125 T HN 1.155 nan 8.240 nan 0.000 0.544 126 S N -1.057 114.644 115.700 0.001 0.000 2.634 126 S HA 0.285 4.759 4.470 0.006 0.000 0.221 126 S C 0.390 174.981 174.600 -0.016 0.000 0.952 126 S CA -0.710 57.506 58.200 0.027 0.000 0.930 126 S CB -0.866 62.368 63.200 0.058 0.000 0.780 126 S HN 0.583 nan 8.310 nan 0.000 0.498 127 I N 2.391 122.915 120.570 -0.078 0.000 2.342 127 I HA 0.337 4.510 4.170 0.006 0.000 0.291 127 I C -0.566 175.426 176.117 -0.209 0.000 1.010 127 I CA -0.888 60.258 61.300 -0.257 0.000 1.308 127 I CB 1.430 39.070 38.000 -0.600 0.000 1.400 127 I HN 0.182 nan 8.210 nan 0.000 0.488 128 L N 8.911 130.077 121.223 -0.096 0.000 2.257 128 L HA 0.391 4.735 4.340 0.006 0.000 0.290 128 L C -1.113 175.807 176.870 0.083 0.000 1.044 128 L CA -0.016 54.886 54.840 0.104 0.000 0.810 128 L CB 0.217 42.374 42.059 0.163 0.000 1.193 128 L HN 0.273 nan 8.230 nan 0.000 0.425 129 Y N 3.060 123.465 120.300 0.175 0.000 2.334 129 Y HA 0.438 4.991 4.550 0.006 0.000 0.328 129 Y C 0.321 176.305 175.900 0.141 0.000 1.130 129 Y CA -0.468 57.703 58.100 0.117 0.000 1.163 129 Y CB 1.137 39.639 38.460 0.069 0.000 1.207 129 Y HN 0.516 nan 8.280 nan 0.000 0.471 130 E N 4.033 124.347 120.200 0.189 0.000 2.156 130 E HA 0.487 4.840 4.350 0.006 0.000 0.279 130 E C -1.095 175.485 176.600 -0.033 0.000 0.965 130 E CA -0.443 55.954 56.400 -0.004 0.000 0.789 130 E CB 1.686 31.361 29.700 -0.041 0.000 1.098 130 E HN 0.495 nan 8.360 nan 0.000 0.397 131 I N 2.024 122.515 120.570 -0.133 0.000 2.465 131 I HA 0.131 4.304 4.170 0.006 0.000 0.291 131 I C -0.125 175.848 176.117 -0.240 0.000 1.014 131 I CA -0.894 60.343 61.300 -0.105 0.000 1.093 131 I CB 1.794 39.773 38.000 -0.035 0.000 1.267 131 I HN 0.399 nan 8.210 nan 0.000 0.431 132 D N 8.684 128.949 120.400 -0.226 0.000 2.401 132 D HA 0.082 4.726 4.640 0.006 0.000 0.254 132 D C -1.682 174.267 176.300 -0.586 0.000 1.192 132 D CA -1.432 52.378 54.000 -0.317 0.000 0.885 132 D CB 1.615 42.281 40.800 -0.223 0.000 1.147 132 D HN 0.264 nan 8.370 nan 0.000 0.478 133 P HA -0.052 nan 4.420 nan 0.000 0.245 133 P C 0.657 177.322 177.300 -1.057 0.000 1.212 133 P CA 0.564 63.065 63.100 -0.997 0.000 0.774 133 P CB 0.393 31.679 31.700 -0.691 0.000 0.999 134 H N 0.911 119.516 119.070 -0.774 0.000 2.388 134 H HA 0.005 4.565 4.556 0.006 0.000 0.304 134 H C 1.763 176.816 175.328 -0.458 0.000 1.049 134 H CA 2.403 58.156 56.048 -0.492 0.000 1.371 134 H CB -0.361 29.247 29.762 -0.256 0.000 1.436 134 H HN -0.007 nan 8.280 nan 0.000 0.544 135 T N -3.054 111.213 114.554 -0.478 0.000 3.051 135 T HA 0.037 4.391 4.350 0.006 0.000 0.255 135 T C 0.570 175.239 174.700 -0.051 0.000 1.085 135 T CA 0.427 62.370 62.100 -0.260 0.000 1.109 135 T CB -0.288 68.497 68.868 -0.138 0.000 0.921 135 T HN 0.295 nan 8.240 nan 0.000 0.488 136 F N 0.854 120.755 119.950 -0.082 0.000 3.006 136 F HA -0.175 4.356 4.527 0.006 0.000 0.289 136 F C 0.512 176.307 175.800 -0.008 0.000 0.772 136 F CA 0.174 58.145 58.000 -0.049 0.000 1.162 136 F CB -2.342 36.674 39.000 0.028 0.000 1.382 136 F HN 0.227 nan 8.300 nan 0.000 0.406 137 K N 0.934 121.364 120.400 0.049 0.000 2.295 137 K HA 0.441 4.765 4.320 0.006 0.000 0.270 137 K C 0.529 177.147 176.600 0.030 0.000 1.011 137 K CA -0.660 55.651 56.287 0.041 0.000 0.953 137 K CB 0.572 33.072 32.500 -0.000 0.000 0.956 137 K HN 0.099 nan 8.250 nan 0.000 0.477 138 L N 3.842 125.101 121.223 0.060 0.000 2.455 138 L HA -0.008 4.336 4.340 0.006 0.000 0.272 138 L C 1.338 178.215 176.870 0.012 0.000 1.174 138 L CA 0.164 55.045 54.840 0.068 0.000 0.869 138 L CB 0.214 42.348 42.059 0.125 0.000 1.130 138 L HN 0.666 nan 8.230 nan 0.000 0.474 139 I N 1.643 122.202 120.570 -0.018 0.000 2.628 139 I HA 0.036 4.209 4.170 0.006 0.000 0.255 139 I C 0.764 176.848 176.117 -0.055 0.000 1.119 139 I CA 0.744 62.016 61.300 -0.047 0.000 1.448 139 I CB 0.170 38.123 38.000 -0.079 0.000 1.133 139 I HN 0.567 nan 8.210 nan 0.000 0.438 140 K N 0.684 121.042 120.400 -0.070 0.000 2.578 140 K HA 0.387 4.711 4.320 0.006 0.000 0.269 140 K C -1.582 174.896 176.600 -0.204 0.000 0.941 140 K CA -0.675 55.512 56.287 -0.167 0.000 0.847 140 K CB 1.890 34.237 32.500 -0.255 0.000 1.397 140 K HN -0.197 nan 8.250 nan 0.000 0.422 141 K N 2.423 122.658 120.400 -0.276 0.000 2.376 141 K HA 0.357 4.680 4.320 0.006 0.000 0.257 141 K C -1.200 175.180 176.600 -0.366 0.000 0.939 141 K CA -0.960 55.131 56.287 -0.328 0.000 0.809 141 K CB 1.325 33.652 32.500 -0.289 0.000 1.121 141 K HN 0.477 nan 8.250 nan 0.000 0.425 142 H N 1.930 120.927 119.070 -0.122 0.000 2.488 142 H HA 0.199 4.758 4.556 0.006 0.000 0.322 142 H C -0.467 174.796 175.328 -0.108 0.000 1.078 142 H CA -0.556 55.448 56.048 -0.074 0.000 1.260 142 H CB 1.094 30.838 29.762 -0.029 0.000 1.425 142 H HN 0.415 nan 8.280 nan 0.000 0.471 143 N N 3.356 122.077 118.700 0.035 0.000 2.437 143 N HA 0.081 4.825 4.740 0.006 0.000 0.243 143 N C -0.237 175.297 175.510 0.040 0.000 1.041 143 N CA -0.251 52.802 53.050 0.005 0.000 0.940 143 N CB 1.755 40.239 38.487 -0.005 0.000 1.133 143 N HN 0.244 nan 8.380 nan 0.000 0.506 144 V N 3.098 123.035 119.914 0.038 0.000 2.488 144 V HA 0.217 4.341 4.120 0.006 0.000 0.277 144 V C 0.504 176.650 176.094 0.088 0.000 1.046 144 V CA -0.016 62.310 62.300 0.044 0.000 0.986 144 V CB 0.514 32.349 31.823 0.020 0.000 0.989 144 V HN 0.448 nan 8.190 nan 0.000 0.475 145 K N 3.630 124.094 120.400 0.106 0.000 2.469 145 K HA 0.584 4.908 4.320 0.006 0.000 0.254 145 K C -1.785 174.969 176.600 0.256 0.000 0.939 145 K CA -0.885 55.497 56.287 0.159 0.000 0.812 145 K CB 2.831 35.381 32.500 0.084 0.000 1.301 145 K HN 0.628 nan 8.250 nan 0.000 0.433 146 Y N 2.086 122.502 120.300 0.194 0.000 2.386 146 Y HA 0.222 4.775 4.550 0.006 0.000 0.334 146 Y C -0.671 175.368 175.900 0.233 0.000 1.002 146 Y CA -0.831 57.422 58.100 0.254 0.000 1.068 146 Y CB 1.078 39.831 38.460 0.488 0.000 1.203 146 Y HN 0.750 nan 8.280 nan 0.000 0.443 147 N N 4.173 122.559 118.700 -0.523 0.000 2.710 147 N HA -0.205 4.539 4.740 0.006 0.000 0.249 147 N C 0.981 176.337 175.510 -0.256 0.000 1.059 147 N CA 1.951 54.745 53.050 -0.427 0.000 0.720 147 N CB -1.202 36.944 38.487 -0.569 0.000 0.983 147 N HN 1.516 nan 8.380 nan 0.000 0.544 148 G N -2.047 106.641 108.800 -0.187 0.000 2.225 148 G HA2 -0.334 3.630 3.960 0.006 0.000 0.254 148 G HA3 -0.334 3.630 3.960 0.006 0.000 0.254 148 G C -0.108 174.654 174.900 -0.229 0.000 0.988 148 G CA 0.545 45.513 45.100 -0.221 0.000 0.625 148 G HN 0.665 nan 8.290 nan 0.000 0.527 149 H N 0.946 120.043 119.070 0.045 0.000 2.502 149 H HA 0.418 4.978 4.556 0.006 0.000 0.327 149 H C 1.000 176.404 175.328 0.128 0.000 1.099 149 H CA -0.469 55.632 56.048 0.089 0.000 1.323 149 H CB 0.697 30.534 29.762 0.125 0.000 1.450 149 H HN 0.289 nan 8.280 nan 0.000 0.502 150 R N 1.268 121.902 120.500 0.223 0.000 2.570 150 R HA 0.083 4.426 4.340 0.006 0.000 0.277 150 R C -0.227 176.210 176.300 0.228 0.000 1.039 150 R CA -0.167 56.039 56.100 0.177 0.000 1.065 150 R CB 0.443 30.817 30.300 0.124 0.000 0.964 150 R HN 0.268 nan 8.270 nan 0.000 0.428 151 V N 6.525 126.571 119.914 0.220 0.000 2.221 151 V HA 0.122 4.245 4.120 0.006 0.000 0.258 151 V C 0.587 176.790 176.094 0.181 0.000 1.179 151 V CA -0.268 62.188 62.300 0.260 0.000 1.022 151 V CB -0.770 31.218 31.823 0.275 0.000 1.228 151 V HN 0.558 nan 8.190 nan 0.000 0.487 152 I N 1.194 121.863 120.570 0.165 0.000 3.156 152 I HA 0.552 4.726 4.170 0.006 0.000 0.306 152 I C 1.094 177.315 176.117 0.173 0.000 1.048 152 I CA -0.578 60.796 61.300 0.123 0.000 1.207 152 I CB 0.189 38.254 38.000 0.108 0.000 1.456 152 I HN 0.475 nan 8.210 nan 0.000 0.616 153 R N 0.371 120.956 120.500 0.140 0.000 3.774 153 R HA -0.105 4.239 4.340 0.006 0.000 0.320 153 R C -0.821 175.711 176.300 0.388 0.000 1.175 153 R CA 0.340 56.640 56.100 0.333 0.000 0.849 153 R CB -2.201 28.408 30.300 0.516 0.000 1.365 153 R HN 0.588 nan 8.270 nan 0.000 0.502 154 L N 0.955 122.305 121.223 0.212 0.000 2.584 154 L HA -0.031 4.313 4.340 0.006 0.000 0.272 154 L C 1.334 178.435 176.870 0.385 0.000 1.195 154 L CA 0.392 55.373 54.840 0.236 0.000 0.920 154 L CB 0.054 42.200 42.059 0.145 0.000 1.173 154 L HN 0.210 nan 8.230 nan 0.000 0.489 155 N N 1.629 120.575 118.700 0.410 0.000 2.014 155 N HA 0.107 4.851 4.740 0.006 0.000 0.135 155 N C -0.091 175.581 175.510 0.270 0.000 1.468 155 N CA -0.413 52.912 53.050 0.458 0.000 1.088 155 N CB 0.373 39.061 38.487 0.335 0.000 1.197 155 N HN 0.455 nan 8.380 nan 0.000 0.312 156 E N 1.134 121.428 120.200 0.157 0.000 2.442 156 E HA 0.072 4.426 4.350 0.006 0.000 0.262 156 E C -0.626 176.065 176.600 0.153 0.000 1.004 156 E CA 0.336 56.811 56.400 0.125 0.000 0.928 156 E CB 0.264 29.997 29.700 0.057 0.000 0.937 156 E HN 0.307 nan 8.360 nan 0.000 0.446 157 L N 2.700 124.019 121.223 0.160 0.000 2.323 157 L HA 0.504 4.847 4.340 0.006 0.000 0.265 157 L C -0.291 176.667 176.870 0.147 0.000 1.012 157 L CA -0.845 54.090 54.840 0.159 0.000 0.820 157 L CB 1.893 44.058 42.059 0.177 0.000 1.334 157 L HN 0.425 nan 8.230 nan 0.000 0.427 158 E N 0.525 120.791 120.200 0.110 0.000 2.321 158 E HA 0.247 4.601 4.350 0.006 0.000 0.281 158 E C -1.834 174.729 176.600 -0.061 0.000 0.910 158 E CA -0.556 55.882 56.400 0.063 0.000 0.770 158 E CB 1.529 31.241 29.700 0.019 0.000 1.225 158 E HN 0.327 nan 8.360 nan 0.000 0.417 159 Y N 5.538 125.759 120.300 -0.131 0.000 2.336 159 Y HA 0.572 5.126 4.550 0.006 0.000 0.335 159 Y C -0.704 174.952 175.900 -0.406 0.000 1.046 159 Y CA -0.243 57.709 58.100 -0.246 0.000 1.198 159 Y CB 0.483 38.908 38.460 -0.059 0.000 1.182 159 Y HN 0.504 nan 8.280 nan 0.000 0.502 160 I N 6.636 126.480 120.570 -1.210 0.000 2.497 160 I HA 0.149 4.322 4.170 0.006 0.000 0.284 160 I C -0.642 174.698 176.117 -1.295 0.000 1.060 160 I CA -0.962 59.407 61.300 -1.552 0.000 1.071 160 I CB 1.405 38.067 38.000 -2.231 0.000 1.216 160 I HN 0.729 nan 8.210 nan 0.000 0.442 161 N N 5.018 123.155 118.700 -0.939 0.000 2.725 161 N HA -0.199 4.544 4.740 0.006 0.000 0.251 161 N C 0.925 176.117 175.510 -0.531 0.000 1.031 161 N CA 1.442 54.170 53.050 -0.536 0.000 0.720 161 N CB -0.826 37.380 38.487 -0.467 0.000 0.930 161 N HN 1.193 nan 8.380 nan 0.000 0.543 162 G N -1.430 106.880 108.800 -0.816 0.000 2.199 162 G HA2 -0.308 3.656 3.960 0.006 0.000 0.254 162 G HA3 -0.308 3.656 3.960 0.006 0.000 0.254 162 G C -0.123 174.497 174.900 -0.467 0.000 0.982 162 G CA 0.635 45.501 45.100 -0.391 0.000 0.632 162 G HN 0.562 nan 8.290 nan 0.000 0.529 163 E N -0.711 119.070 120.200 -0.699 0.000 2.235 163 E HA 0.632 4.985 4.350 0.006 0.000 0.265 163 E C -0.663 175.638 176.600 -0.499 0.000 0.940 163 E CA -0.940 55.208 56.400 -0.419 0.000 0.819 163 E CB 2.721 32.335 29.700 -0.143 0.000 1.206 163 E HN 0.076 nan 8.360 nan 0.000 0.409 164 V N 2.286 122.034 119.914 -0.276 0.000 2.384 164 V HA 0.227 4.351 4.120 0.006 0.000 0.287 164 V C -1.074 175.066 176.094 0.076 0.000 1.020 164 V CA -0.754 61.417 62.300 -0.214 0.000 0.850 164 V CB 0.476 32.076 31.823 -0.370 0.000 0.987 164 V HN 0.563 nan 8.190 nan 0.000 0.436 165 W N 3.163 124.307 121.300 -0.261 0.000 2.417 165 W HA 0.767 5.431 4.660 0.006 0.000 0.317 165 W C 0.176 176.624 176.519 -0.117 0.000 1.121 165 W CA -1.162 56.053 57.345 -0.217 0.000 1.208 165 W CB 1.535 30.865 29.460 -0.215 0.000 1.253 165 W HN 0.595 nan 8.180 nan 0.000 0.533 166 A N 3.563 126.447 122.820 0.107 0.000 2.359 166 A HA 0.541 4.864 4.320 0.006 0.000 0.303 166 A C -0.483 177.170 177.584 0.116 0.000 1.066 166 A CA -0.912 51.192 52.037 0.113 0.000 0.730 166 A CB 0.507 19.555 19.000 0.081 0.000 1.211 166 A HN 0.683 nan 8.150 nan 0.000 0.439 167 N N 0.938 119.726 118.700 0.146 0.000 2.407 167 N HA 0.253 4.996 4.740 0.006 0.000 0.250 167 N C -0.414 175.230 175.510 0.224 0.000 1.236 167 N CA 0.402 53.545 53.050 0.154 0.000 0.879 167 N CB 0.470 39.030 38.487 0.121 0.000 1.088 167 N HN 0.471 nan 8.380 nan 0.000 0.450 168 I N 2.268 122.986 120.570 0.246 0.000 2.330 168 I HA 0.094 4.268 4.170 0.006 0.000 0.289 168 I C -0.165 176.146 176.117 0.323 0.000 1.001 168 I CA -0.833 60.651 61.300 0.307 0.000 1.193 168 I CB 0.104 38.288 38.000 0.306 0.000 1.345 168 I HN 0.600 nan 8.210 nan 0.000 0.461 169 W N 7.611 129.032 121.300 0.202 0.000 2.343 169 W HA 0.018 4.681 4.660 0.005 0.000 0.337 169 W C 1.001 177.585 176.519 0.109 0.000 1.320 169 W CA 0.388 57.819 57.345 0.143 0.000 1.290 169 W CB 0.198 29.808 29.460 0.250 0.000 1.206 169 W HN 0.708 nan 8.180 nan 0.000 0.565 170 Q N 1.436 121.006 119.800 -0.383 0.000 2.493 170 Q HA -0.237 4.107 4.340 0.006 0.000 0.260 170 Q C 0.168 176.064 176.000 -0.172 0.000 0.905 170 Q CA 1.263 56.791 55.803 -0.458 0.000 1.140 170 Q CB -2.081 26.199 28.738 -0.762 0.000 1.435 170 Q HN 0.682 nan 8.270 nan 0.000 0.581 171 T N -4.284 110.243 114.554 -0.045 0.000 2.864 171 T HA 0.461 4.814 4.350 0.006 0.000 0.289 171 T C -0.154 174.574 174.700 0.047 0.000 1.082 171 T CA -0.853 61.244 62.100 -0.006 0.000 1.009 171 T CB 1.824 70.695 68.868 0.005 0.000 1.234 171 T HN -0.028 nan 8.240 nan 0.000 0.526 172 D N 0.710 121.143 120.400 0.055 0.000 2.587 172 D HA 0.315 4.958 4.640 0.006 0.000 0.233 172 D C -0.315 176.034 176.300 0.081 0.000 1.213 172 D CA -0.076 53.976 54.000 0.087 0.000 0.827 172 D CB -0.314 40.540 40.800 0.089 0.000 1.006 172 D HN 0.474 nan 8.370 nan 0.000 0.490 173 c N 0.444 119.101 118.600 0.095 0.000 2.529 173 c HA 0.623 5.197 4.570 0.006 0.000 0.329 173 c C 0.362 174.567 174.090 0.192 0.000 1.194 173 c CA -0.788 55.632 56.329 0.153 0.000 1.779 173 c CB 1.565 44.167 42.510 0.154 0.000 2.322 173 c HN 0.180 nan 8.230 nan 0.000 0.500 174 I N 1.958 122.627 120.570 0.166 0.000 2.465 174 I HA 0.524 4.698 4.170 0.006 0.000 0.291 174 I C 0.253 176.303 176.117 -0.112 0.000 1.014 174 I CA -0.190 61.136 61.300 0.042 0.000 1.093 174 I CB 1.536 39.500 38.000 -0.059 0.000 1.267 174 I HN 0.781 nan 8.210 nan 0.000 0.431 175 A N 6.737 129.394 122.820 -0.272 0.000 2.328 175 A HA 0.591 4.915 4.320 0.006 0.000 0.284 175 A C -0.174 177.012 177.584 -0.664 0.000 1.160 175 A CA -0.456 51.092 52.037 -0.815 0.000 0.818 175 A CB 0.267 18.811 19.000 -0.760 0.000 1.087 175 A HN 0.728 nan 8.150 nan 0.000 0.504 176 R N 2.077 122.087 120.500 -0.817 0.000 2.207 176 R HA 0.517 4.861 4.340 0.006 0.000 0.334 176 R C -1.163 174.878 176.300 -0.431 0.000 1.013 176 R CA 0.026 55.717 56.100 -0.683 0.000 0.858 176 R CB 0.926 30.746 30.300 -0.800 0.000 1.094 176 R HN 0.668 nan 8.270 nan 0.000 0.457 177 I N 1.149 121.558 120.570 -0.267 0.000 2.433 177 I HA 0.133 4.307 4.170 0.006 0.000 0.292 177 I C 0.393 176.369 176.117 -0.235 0.000 1.001 177 I CA -0.663 60.484 61.300 -0.255 0.000 1.119 177 I CB 2.142 40.006 38.000 -0.227 0.000 1.289 177 I HN 0.490 nan 8.210 nan 0.000 0.438 178 S N 4.152 119.718 115.700 -0.223 0.000 2.525 178 S HA 0.160 4.634 4.470 0.006 0.000 0.285 178 S C 1.213 175.623 174.600 -0.316 0.000 1.283 178 S CA -0.002 58.071 58.200 -0.213 0.000 1.072 178 S CB 0.826 63.933 63.200 -0.155 0.000 0.867 178 S HN 0.744 nan 8.310 nan 0.000 0.492 179 A N 5.046 127.722 122.820 -0.241 0.000 2.206 179 A HA 0.045 4.368 4.320 0.006 0.000 0.211 179 A C 2.037 179.583 177.584 -0.063 0.000 1.158 179 A CA 0.937 52.866 52.037 -0.180 0.000 0.761 179 A CB -0.266 18.764 19.000 0.050 0.000 0.801 179 A HN 0.897 nan 8.150 nan 0.000 0.473 180 K N 0.290 120.650 120.400 -0.068 0.000 2.005 180 K HA -0.129 4.195 4.320 0.006 0.000 0.206 180 K C 0.208 176.878 176.600 0.118 0.000 1.044 180 K CA 1.731 58.045 56.287 0.044 0.000 0.942 180 K CB 0.019 32.530 32.500 0.018 0.000 0.727 180 K HN 0.506 nan 8.250 nan 0.000 0.439 181 D N -2.594 117.807 120.400 0.001 0.000 2.594 181 D HA 0.166 4.809 4.640 0.006 0.000 0.256 181 D C 0.619 176.960 176.300 0.068 0.000 1.393 181 D CA 0.335 54.413 54.000 0.130 0.000 0.797 181 D CB 0.512 41.356 40.800 0.074 0.000 1.110 181 D HN 0.402 nan 8.370 nan 0.000 0.495 182 G N 0.307 108.930 108.800 -0.294 0.000 2.168 182 G HA2 -0.311 3.652 3.960 0.006 0.000 0.263 182 G HA3 -0.311 3.652 3.960 0.006 0.000 0.263 182 G C 0.488 175.324 174.900 -0.106 0.000 0.977 182 G CA 0.487 45.448 45.100 -0.232 0.000 0.659 182 G HN 0.443 nan 8.290 nan 0.000 0.533 183 T N 1.683 116.183 114.554 -0.090 0.000 2.934 183 T HA 0.257 4.611 4.350 0.006 0.000 0.306 183 T C 0.717 175.356 174.700 -0.103 0.000 1.042 183 T CA -0.094 61.971 62.100 -0.059 0.000 1.145 183 T CB 1.026 69.866 68.868 -0.047 0.000 0.982 183 T HN 0.274 nan 8.240 nan 0.000 0.544 184 L N 5.618 126.799 121.223 -0.069 0.000 2.515 184 L HA 0.157 4.501 4.340 0.006 0.000 0.281 184 L C 0.961 177.740 176.870 -0.153 0.000 1.131 184 L CA 0.390 55.127 54.840 -0.172 0.000 0.905 184 L CB -0.566 41.456 42.059 -0.062 0.000 1.246 184 L HN 0.789 nan 8.230 nan 0.000 0.463 185 L N 4.413 125.504 121.223 -0.220 0.000 2.313 185 L HA 0.173 4.517 4.340 0.006 0.000 0.214 185 L C 1.016 177.810 176.870 -0.127 0.000 1.119 185 L CA 0.509 55.263 54.840 -0.142 0.000 0.809 185 L CB -0.070 41.901 42.059 -0.147 0.000 0.933 185 L HN 0.768 nan 8.230 nan 0.000 0.449 186 G N -1.983 106.646 108.800 -0.286 0.000 2.442 186 G HA2 0.300 4.264 3.960 0.006 0.000 0.296 186 G HA3 0.300 4.264 3.960 0.006 0.000 0.296 186 G C -2.442 172.178 174.900 -0.466 0.000 1.564 186 G CA -0.736 44.271 45.100 -0.155 0.000 0.828 186 G HN -0.065 nan 8.290 nan 0.000 0.571 187 W N 0.562 121.810 121.300 -0.088 0.000 2.529 187 W HA 0.709 5.373 4.660 0.006 0.000 0.321 187 W C 0.068 176.546 176.519 -0.068 0.000 1.047 187 W CA -0.770 56.478 57.345 -0.162 0.000 1.216 187 W CB 2.000 31.336 29.460 -0.208 0.000 1.357 187 W HN 0.292 nan 8.180 nan 0.000 0.489 188 I N 4.778 125.418 120.570 0.116 0.000 2.378 188 I HA 0.346 4.519 4.170 0.006 0.000 0.291 188 I C -0.444 175.738 176.117 0.108 0.000 0.992 188 I CA -0.876 60.446 61.300 0.036 0.000 1.154 188 I CB 0.838 38.694 38.000 -0.240 0.000 1.315 188 I HN 0.092 nan 8.210 nan 0.000 0.448 189 L N 7.233 128.518 121.223 0.103 0.000 2.296 189 L HA 0.431 4.774 4.340 0.006 0.000 0.286 189 L C -0.394 176.513 176.870 0.062 0.000 1.023 189 L CA -0.539 54.352 54.840 0.085 0.000 0.812 189 L CB 1.425 43.535 42.059 0.084 0.000 1.223 189 L HN 0.555 nan 8.230 nan 0.000 0.421 190 L N 4.754 126.011 121.223 0.058 0.000 3.255 190 L HA 0.253 4.597 4.340 0.006 0.000 0.293 190 L C -1.541 175.356 176.870 0.045 0.000 1.302 190 L CA -0.518 54.351 54.840 0.049 0.000 0.977 190 L CB 0.294 42.393 42.059 0.067 0.000 1.390 190 L HN 0.346 nan 8.230 nan 0.000 0.588 191 P HA -0.120 nan 4.420 nan 0.000 0.223 191 P C 0.859 178.153 177.300 -0.010 0.000 1.151 191 P CA 1.178 64.290 63.100 0.019 0.000 0.787 191 P CB 0.102 31.797 31.700 -0.007 0.000 0.788 192 N N 0.954 119.636 118.700 -0.030 0.000 2.223 192 N HA -0.130 4.614 4.740 0.006 0.000 0.185 192 N C 1.883 177.310 175.510 -0.138 0.000 1.016 192 N CA 1.078 54.089 53.050 -0.065 0.000 0.863 192 N CB -1.453 37.002 38.487 -0.052 0.000 0.983 192 N HN 0.249 nan 8.380 nan 0.000 0.429 193 L N 0.272 121.384 121.223 -0.184 0.000 1.988 193 L HA -0.001 4.343 4.340 0.006 0.000 0.207 193 L C 2.978 179.609 176.870 -0.398 0.000 1.071 193 L CA 1.161 55.750 54.840 -0.419 0.000 0.744 193 L CB -0.486 41.370 42.059 -0.338 0.000 0.893 193 L HN 0.132 nan 8.230 nan 0.000 0.433 194 R N 0.308 120.662 120.500 -0.243 0.000 2.096 194 R HA -0.170 4.174 4.340 0.006 0.000 0.235 194 R C 2.494 178.658 176.300 -0.226 0.000 1.127 194 R CA 1.252 57.125 56.100 -0.378 0.000 0.968 194 R CB -0.041 30.266 30.300 0.012 0.000 0.861 194 R HN 0.154 nan 8.270 nan 0.000 0.440 195 K N 0.991 121.319 120.400 -0.119 0.000 2.026 195 K HA -0.175 4.149 4.320 0.006 0.000 0.208 195 K C 1.825 178.384 176.600 -0.067 0.000 1.048 195 K CA 1.550 57.794 56.287 -0.071 0.000 0.929 195 K CB -0.040 32.434 32.500 -0.044 0.000 0.713 195 K HN 0.102 nan 8.250 nan 0.000 0.439 196 K N 0.563 120.917 120.400 -0.076 0.000 2.057 196 K HA -0.088 4.236 4.320 0.006 0.000 0.207 196 K C 2.306 178.913 176.600 0.012 0.000 1.049 196 K CA 1.128 57.399 56.287 -0.027 0.000 0.931 196 K CB -0.094 32.395 32.500 -0.019 0.000 0.714 196 K HN 0.133 nan 8.250 nan 0.000 0.440 197 L N 0.592 121.790 121.223 -0.041 0.000 2.046 197 L HA -0.205 4.138 4.340 0.006 0.000 0.208 197 L C 2.309 179.245 176.870 0.111 0.000 1.077 197 L CA 1.150 56.024 54.840 0.056 0.000 0.747 197 L CB -0.339 41.553 42.059 -0.278 0.000 0.896 197 L HN 0.191 nan 8.230 nan 0.000 0.432 198 I N -0.210 120.347 120.570 -0.021 0.000 2.226 198 I HA -0.311 3.863 4.170 0.006 0.000 0.245 198 I C 2.039 178.150 176.117 -0.010 0.000 1.100 198 I CA 1.206 62.502 61.300 -0.005 0.000 1.374 198 I CB -0.357 37.626 38.000 -0.029 0.000 1.057 198 I HN 0.260 nan 8.210 nan 0.000 0.413 199 D N 0.750 121.144 120.400 -0.011 0.000 2.182 199 D HA -0.186 4.458 4.640 0.006 0.000 0.201 199 D C 1.898 178.181 176.300 -0.029 0.000 0.986 199 D CA 1.163 55.152 54.000 -0.017 0.000 0.847 199 D CB -0.202 40.593 40.800 -0.009 0.000 0.942 199 D HN 0.446 nan 8.370 nan 0.000 0.467 200 E N -0.748 119.449 120.200 -0.006 0.000 2.511 200 E HA 0.160 4.513 4.350 0.006 0.000 0.196 200 E C 1.168 177.598 176.600 -0.282 0.000 1.066 200 E CA 0.421 56.783 56.400 -0.063 0.000 0.871 200 E CB 0.335 30.093 29.700 0.097 0.000 0.863 200 E HN 0.314 nan 8.360 nan 0.000 0.520 201 G N 0.933 109.592 108.800 -0.234 0.000 2.184 201 G HA2 -0.232 3.731 3.960 0.006 0.000 0.206 201 G HA3 -0.232 3.731 3.960 0.006 0.000 0.206 201 G C 0.008 174.706 174.900 -0.337 0.000 0.995 201 G CA -0.530 44.392 45.100 -0.297 0.000 0.651 201 G HN 0.183 nan 8.290 nan 0.000 0.511 202 F N 2.049 121.967 119.950 -0.053 0.000 2.626 202 F HA 0.478 5.008 4.527 0.006 0.000 0.353 202 F C 1.797 177.552 175.800 -0.075 0.000 1.230 202 F CA -0.337 57.623 58.000 -0.067 0.000 1.298 202 F CB 0.322 39.259 39.000 -0.105 0.000 1.670 202 F HN 0.031 nan 8.300 nan 0.000 0.633 203 R N 0.429 120.969 120.500 0.067 0.000 2.193 203 R HA -0.064 4.280 4.340 0.006 0.000 0.213 203 R C 1.115 177.447 176.300 0.053 0.000 1.055 203 R CA 1.141 57.263 56.100 0.037 0.000 0.995 203 R CB -0.036 30.271 30.300 0.011 0.000 0.893 203 R HN 0.405 nan 8.270 nan 0.000 0.459 204 D N 0.879 121.324 120.400 0.076 0.000 2.424 204 D HA -0.005 4.639 4.640 0.006 0.000 0.220 204 D C 0.511 176.877 176.300 0.110 0.000 1.150 204 D CA -0.425 53.627 54.000 0.086 0.000 0.831 204 D CB -0.465 40.386 40.800 0.085 0.000 0.981 204 D HN 0.255 nan 8.370 nan 0.000 0.500 205 I N -2.173 118.453 120.570 0.093 0.000 2.932 205 I HA 0.083 4.256 4.170 0.006 0.000 0.295 205 I C 0.456 176.717 176.117 0.239 0.000 1.227 205 I CA -0.116 61.263 61.300 0.132 0.000 1.429 205 I CB 0.656 38.582 38.000 -0.124 0.000 1.339 205 I HN -0.186 nan 8.210 nan 0.000 0.589 206 D N 3.789 124.399 120.400 0.350 0.000 2.446 206 D HA 0.323 4.967 4.640 0.006 0.000 0.288 206 D C -0.317 176.210 176.300 0.379 0.000 1.195 206 D CA -0.185 53.988 54.000 0.287 0.000 1.095 206 D CB 1.530 42.464 40.800 0.223 0.000 1.153 206 D HN 0.517 nan 8.370 nan 0.000 0.568 207 V N -0.098 119.916 119.914 0.166 0.000 2.953 207 V HA 0.297 4.420 4.120 0.006 0.000 0.304 207 V C 0.482 176.538 176.094 -0.064 0.000 1.073 207 V CA -0.966 61.421 62.300 0.145 0.000 1.064 207 V CB 0.809 32.676 31.823 0.074 0.000 1.047 207 V HN 0.393 nan 8.190 nan 0.000 0.478 208 L N 3.445 124.653 121.223 -0.024 0.000 2.559 208 L HA 0.356 4.699 4.340 0.006 0.000 0.274 208 L C -0.158 176.512 176.870 -0.334 0.000 1.205 208 L CA 1.201 55.779 54.840 -0.437 0.000 0.907 208 L CB -0.676 41.340 42.059 -0.071 0.000 1.153 208 L HN 1.097 nan 8.230 nan 0.000 0.490 209 N N 3.119 121.521 118.700 -0.498 0.000 2.864 209 N HA 0.603 5.347 4.740 0.006 0.000 0.247 209 N C -1.071 174.271 175.510 -0.280 0.000 1.071 209 N CA 0.275 53.160 53.050 -0.274 0.000 1.056 209 N CB 1.432 39.769 38.487 -0.249 0.000 1.661 209 N HN 0.951 nan 8.380 nan 0.000 0.570 210 G N 2.136 110.860 108.800 -0.126 0.000 3.393 210 G HA2 0.135 4.099 3.960 0.006 0.000 0.676 210 G HA3 0.135 4.099 3.960 0.006 0.000 0.676 210 G C -1.470 173.431 174.900 0.001 0.000 1.224 210 G CA -0.686 44.368 45.100 -0.077 0.000 1.109 210 G HN 0.541 nan 8.290 nan 0.000 0.519 211 I N 1.460 122.081 120.570 0.084 0.000 2.533 211 I HA 0.780 4.954 4.170 0.006 0.000 0.290 211 I C 0.299 176.525 176.117 0.182 0.000 1.056 211 I CA -0.895 60.496 61.300 0.152 0.000 1.057 211 I CB 2.273 40.381 38.000 0.180 0.000 1.240 211 I HN 1.007 nan 8.210 nan 0.000 0.423 212 A N 6.283 129.256 122.820 0.255 0.000 2.422 212 A HA 0.620 4.944 4.320 0.006 0.000 0.302 212 A C -1.869 175.935 177.584 0.367 0.000 1.041 212 A CA -0.489 51.744 52.037 0.327 0.000 0.708 212 A CB 1.798 21.023 19.000 0.374 0.000 1.257 212 A HN 0.862 nan 8.150 nan 0.000 0.414 213 W N 3.423 124.753 121.300 0.049 0.000 2.532 213 W HA 0.490 5.153 4.660 0.006 0.000 0.321 213 W C -1.715 174.723 176.519 -0.135 0.000 1.037 213 W CA -0.411 56.842 57.345 -0.152 0.000 1.220 213 W CB 1.667 30.971 29.460 -0.260 0.000 1.361 213 W HN 0.741 nan 8.180 nan 0.000 0.468 214 D N 4.823 124.567 120.400 -1.094 0.000 2.443 214 D HA 0.024 4.668 4.640 0.006 0.000 0.221 214 D C 0.911 176.203 176.300 -1.681 0.000 1.097 214 D CA 0.064 53.202 54.000 -1.437 0.000 0.865 214 D CB 1.465 41.283 40.800 -1.638 0.000 1.034 214 D HN 0.611 nan 8.370 nan 0.000 0.511 215 Q N 2.896 121.939 119.800 -1.261 0.000 2.172 215 Q HA -0.138 4.205 4.340 0.006 0.000 0.200 215 Q C 0.862 176.576 176.000 -0.476 0.000 0.964 215 Q CA 1.197 56.467 55.803 -0.889 0.000 0.855 215 Q CB 0.353 28.976 28.738 -0.193 0.000 0.918 215 Q HN 0.547 nan 8.270 nan 0.000 0.444 216 E N 0.420 120.411 120.200 -0.348 0.000 2.047 216 E HA -0.154 4.200 4.350 0.006 0.000 0.191 216 E C 1.154 177.625 176.600 -0.215 0.000 0.987 216 E CA 1.636 57.929 56.400 -0.179 0.000 0.799 216 E CB 0.061 29.723 29.700 -0.064 0.000 0.752 216 E HN 0.491 nan 8.360 nan 0.000 0.449 217 N N -0.168 118.339 118.700 -0.322 0.000 2.236 217 N HA 0.042 4.786 4.740 0.006 0.000 0.196 217 N C -0.853 174.453 175.510 -0.340 0.000 1.114 217 N CA -0.040 52.855 53.050 -0.259 0.000 0.859 217 N CB 0.634 39.007 38.487 -0.190 0.000 0.982 217 N HN -0.142 nan 8.380 nan 0.000 0.493 218 K N 0.954 120.992 120.400 -0.602 0.000 3.585 218 K HA -0.181 4.142 4.320 0.006 0.000 0.275 218 K C -0.969 175.324 176.600 -0.512 0.000 1.026 218 K CA 0.624 56.527 56.287 -0.641 0.000 0.800 218 K CB -1.622 30.809 32.500 -0.114 0.000 1.401 218 K HN 0.438 nan 8.250 nan 0.000 0.453 219 R N 0.323 120.314 120.500 -0.849 0.000 2.621 219 R HA 0.578 4.922 4.340 0.006 0.000 0.292 219 R C 0.271 176.151 176.300 -0.700 0.000 0.969 219 R CA -0.913 54.771 56.100 -0.693 0.000 0.887 219 R CB 1.399 31.170 30.300 -0.881 0.000 1.180 219 R HN 0.129 nan 8.270 nan 0.000 0.450 220 I N 3.229 123.555 120.570 -0.406 0.000 2.359 220 I HA 0.356 4.529 4.170 0.006 0.000 0.294 220 I C -0.797 175.064 176.117 -0.426 0.000 0.987 220 I CA -0.459 60.734 61.300 -0.177 0.000 1.225 220 I CB 0.820 38.855 38.000 0.058 0.000 1.366 220 I HN 0.322 nan 8.210 nan 0.000 0.466 221 F N 5.791 125.823 119.950 0.136 0.000 2.520 221 F HA 0.663 5.194 4.527 0.006 0.000 0.322 221 F C -0.023 175.867 175.800 0.150 0.000 1.103 221 F CA -0.926 57.160 58.000 0.144 0.000 0.926 221 F CB 1.970 41.010 39.000 0.068 0.000 1.154 221 F HN 0.120 nan 8.300 nan 0.000 0.453 222 V N -0.685 119.461 119.914 0.387 0.000 2.962 222 V HA 0.945 5.068 4.120 0.006 0.000 0.313 222 V C -0.647 175.571 176.094 0.206 0.000 1.099 222 V CA -0.361 62.078 62.300 0.232 0.000 0.971 222 V CB 1.408 33.349 31.823 0.198 0.000 1.028 222 V HN 0.869 nan 8.190 nan 0.000 0.430 223 T N 1.065 115.563 114.554 -0.095 0.000 2.587 223 T HA 0.923 5.276 4.350 0.006 0.000 0.282 223 T C -0.220 173.895 174.700 -0.976 0.000 1.018 223 T CA 0.104 62.034 62.100 -0.283 0.000 1.120 223 T CB 1.443 70.021 68.868 -0.482 0.000 1.538 223 T HN 1.913 nan 8.240 nan 0.000 0.480 224 G N 0.408 108.388 108.800 -1.367 0.000 2.645 224 G HA2 0.569 4.532 3.960 0.006 0.000 0.292 224 G HA3 0.569 4.532 3.960 0.006 0.000 0.292 224 G C -1.774 172.543 174.900 -0.971 0.000 1.415 224 G CA -0.799 43.174 45.100 -1.879 0.000 0.785 224 G HN 0.729 nan 8.290 nan 0.000 0.483 225 K N 0.845 120.867 120.400 -0.630 0.000 2.349 225 K HA 0.398 4.721 4.320 0.006 0.000 0.288 225 K C 0.379 177.046 176.600 0.111 0.000 1.058 225 K CA -0.139 55.938 56.287 -0.349 0.000 0.953 225 K CB 0.651 32.673 32.500 -0.796 0.000 0.997 225 K HN 0.514 nan 8.250 nan 0.000 0.477 226 L N 0.458 121.807 121.223 0.211 0.000 4.291 226 L HA -0.211 4.132 4.340 0.006 0.000 0.413 226 L C -0.535 176.524 176.870 0.316 0.000 1.162 226 L CA 0.282 55.248 54.840 0.209 0.000 0.961 226 L CB -1.555 40.604 42.059 0.167 0.000 2.095 226 L HN 0.669 nan 8.230 nan 0.000 0.838 227 W N 2.138 123.484 121.300 0.077 0.000 2.272 227 W HA 0.334 4.997 4.660 0.005 0.000 0.318 227 W C -0.991 175.543 176.519 0.025 0.000 1.255 227 W CA -1.788 55.565 57.345 0.013 0.000 1.200 227 W CB -0.046 29.427 29.460 0.022 0.000 1.170 227 W HN -0.163 nan 8.180 nan 0.000 0.549 228 P HA -0.014 nan 4.420 nan 0.000 0.249 228 P C -0.333 176.874 177.300 -0.154 0.000 1.229 228 P CA 0.905 63.830 63.100 -0.291 0.000 0.788 228 P CB 0.758 31.842 31.700 -1.025 0.000 1.072 229 K N -0.147 120.208 120.400 -0.074 0.000 2.477 229 K HA 0.593 4.916 4.320 0.006 0.000 0.255 229 K C -1.108 175.399 176.600 -0.155 0.000 0.952 229 K CA -0.958 55.192 56.287 -0.229 0.000 0.826 229 K CB 2.686 34.810 32.500 -0.627 0.000 1.331 229 K HN -0.100 nan 8.250 nan 0.000 0.437 230 L N 1.884 122.980 121.223 -0.211 0.000 2.362 230 L HA 0.627 4.971 4.340 0.006 0.000 0.271 230 L C -1.724 175.122 176.870 -0.040 0.000 1.002 230 L CA -0.617 54.203 54.840 -0.035 0.000 0.818 230 L CB 0.960 43.045 42.059 0.043 0.000 1.298 230 L HN 0.499 nan 8.230 nan 0.000 0.420 231 F N 2.405 122.601 119.950 0.410 0.000 2.507 231 F HA 0.413 4.944 4.527 0.006 0.000 0.325 231 F C 0.045 176.145 175.800 0.501 0.000 1.116 231 F CA -0.519 57.728 58.000 0.411 0.000 0.930 231 F CB 1.828 41.004 39.000 0.293 0.000 1.146 231 F HN 0.452 nan 8.300 nan 0.000 0.447 232 E N 5.151 125.779 120.200 0.714 0.000 2.229 232 E HA 0.512 4.866 4.350 0.006 0.000 0.283 232 E C -1.033 175.727 176.600 0.267 0.000 1.030 232 E CA -0.431 56.217 56.400 0.414 0.000 0.836 232 E CB 0.840 30.831 29.700 0.486 0.000 1.068 232 E HN 0.664 nan 8.360 nan 0.000 0.401 233 I N 0.952 121.607 120.570 0.143 0.000 2.740 233 I HA 0.565 4.738 4.170 0.006 0.000 0.303 233 I C -0.897 175.257 176.117 0.062 0.000 1.044 233 I CA -1.150 60.232 61.300 0.136 0.000 1.064 233 I CB 1.970 40.062 38.000 0.154 0.000 1.249 233 I HN 0.293 nan 8.210 nan 0.000 0.433 234 K N 4.261 124.687 120.400 0.043 0.000 2.292 234 K HA 0.583 4.907 4.320 0.006 0.000 0.257 234 K C -1.550 174.953 176.600 -0.163 0.000 0.940 234 K CA -0.704 55.542 56.287 -0.069 0.000 0.811 234 K CB 1.732 34.175 32.500 -0.094 0.000 1.120 234 K HN 0.617 nan 8.250 nan 0.000 0.428 235 L N 4.317 125.427 121.223 -0.189 0.000 2.371 235 L HA 0.263 4.607 4.340 0.006 0.000 0.272 235 L C -0.275 176.409 176.870 -0.309 0.000 1.124 235 L CA 0.176 54.928 54.840 -0.147 0.000 0.816 235 L CB 0.858 42.799 42.059 -0.198 0.000 1.129 235 L HN 0.600 nan 8.230 nan 0.000 0.448 236 H N 3.599 122.777 119.070 0.181 0.000 2.658 236 H HA 0.265 4.824 4.556 0.006 0.000 0.337 236 H C -0.751 174.652 175.328 0.125 0.000 1.009 236 H CA -1.105 55.029 56.048 0.143 0.000 1.231 236 H CB 2.012 31.815 29.762 0.068 0.000 1.508 236 H HN 0.347 nan 8.280 nan 0.000 0.517 237 L N 3.900 125.216 121.223 0.154 0.000 2.559 237 L HA -0.027 4.317 4.340 0.006 0.000 0.274 237 L C -0.178 176.580 176.870 -0.186 0.000 1.205 237 L CA 0.172 54.875 54.840 -0.229 0.000 0.907 237 L CB 0.308 42.246 42.059 -0.202 0.000 1.153 237 L HN 0.337 nan 8.230 nan 0.000 0.490 238 V N 7.785 127.506 119.914 -0.322 0.000 2.521 238 V HA 0.146 4.270 4.120 0.006 0.000 0.286 238 V C 1.369 177.251 176.094 -0.354 0.000 1.034 238 V CA 0.119 62.198 62.300 -0.369 0.000 1.045 238 V CB 0.576 32.097 31.823 -0.502 0.000 0.974 238 V HN 0.814 nan 8.190 nan 0.000 0.480 239 R N 1.608 121.944 120.500 -0.272 0.000 2.225 239 R HA 0.125 4.468 4.340 0.006 0.000 0.194 239 R C 0.515 176.738 176.300 -0.127 0.000 0.957 239 R CA 0.015 56.023 56.100 -0.153 0.000 1.042 239 R CB 0.146 30.410 30.300 -0.060 0.000 1.004 239 R HN 0.982 nan 8.270 nan 0.000 0.509 240 H N 0.231 119.252 119.070 -0.082 0.000 2.603 240 H HA 0.149 4.709 4.556 0.006 0.000 0.370 240 H C 0.062 175.336 175.328 -0.089 0.000 1.225 240 H CA -0.951 55.050 56.048 -0.080 0.000 1.410 240 H CB 0.410 30.121 29.762 -0.084 0.000 1.495 240 H HN -0.107 nan 8.280 nan 0.000 0.602 241 R N 1.697 122.248 120.500 0.085 0.000 2.537 241 R HA 0.220 4.564 4.340 0.006 0.000 0.280 241 R C -1.069 175.257 176.300 0.044 0.000 1.058 241 R CA -0.271 55.842 56.100 0.022 0.000 1.057 241 R CB 0.134 30.448 30.300 0.025 0.000 0.973 241 R HN 0.684 nan 8.270 nan 0.000 0.438 242 I N 5.928 126.469 120.570 -0.048 0.000 2.359 242 I HA 0.283 4.456 4.170 0.006 0.000 0.294 242 I C -1.743 174.370 176.117 -0.008 0.000 0.987 242 I CA -2.661 58.576 61.300 -0.105 0.000 1.225 242 I CB 1.769 39.665 38.000 -0.172 0.000 1.366 242 I HN 0.636 nan 8.210 nan 0.000 0.466 243 P HA -0.041 nan 4.420 nan 0.000 0.266 243 P C -0.770 176.612 177.300 0.137 0.000 1.186 243 P CA -0.014 63.145 63.100 0.099 0.000 0.767 243 P CB 0.309 32.113 31.700 0.173 0.000 0.820 244 D N 1.365 121.823 120.400 0.097 0.000 2.443 244 D HA 0.141 4.785 4.640 0.006 0.000 0.239 244 D C 1.504 177.867 176.300 0.104 0.000 1.136 244 D CA 1.580 55.634 54.000 0.091 0.000 0.879 244 D CB 0.371 41.205 40.800 0.057 0.000 1.195 244 D HN 0.698 nan 8.370 nan 0.000 0.443 245 G N 1.947 110.808 108.800 0.102 0.000 2.189 245 G HA2 -0.406 3.558 3.960 0.006 0.000 0.267 245 G HA3 -0.406 3.558 3.960 0.006 0.000 0.267 245 G C 0.787 175.713 174.900 0.043 0.000 0.975 245 G CA 0.839 45.972 45.100 0.055 0.000 0.644 245 G HN 0.631 nan 8.290 nan 0.000 0.537 246 Y N 0.982 121.295 120.300 0.022 0.000 2.114 246 Y HA -0.030 4.523 4.550 0.006 0.000 0.284 246 Y C 2.660 178.565 175.900 0.008 0.000 1.143 246 Y CA 2.145 60.282 58.100 0.062 0.000 1.135 246 Y CB -0.127 38.373 38.460 0.066 0.000 0.980 246 Y HN 0.274 nan 8.280 nan 0.000 0.499 247 I N 0.582 121.199 120.570 0.079 0.000 2.252 247 I HA -0.231 3.943 4.170 0.006 0.000 0.245 247 I C 2.066 177.934 176.117 -0.415 0.000 1.102 247 I CA 1.465 62.581 61.300 -0.308 0.000 1.385 247 I CB -1.345 36.316 38.000 -0.565 0.000 1.064 247 I HN 0.315 nan 8.210 nan 0.000 0.414 248 E N 0.608 120.705 120.200 -0.172 0.000 2.085 248 E HA -0.186 4.168 4.350 0.006 0.000 0.194 248 E C 2.381 178.789 176.600 -0.321 0.000 0.994 248 E CA 1.180 57.448 56.400 -0.220 0.000 0.801 248 E CB -0.171 29.419 29.700 -0.184 0.000 0.743 248 E HN 0.366 nan 8.360 nan 0.000 0.453 249 R N -0.509 119.770 120.500 -0.367 0.000 2.066 249 R HA -0.056 4.287 4.340 0.006 0.000 0.232 249 R C 2.184 178.113 176.300 -0.619 0.000 1.131 249 R CA 1.329 57.120 56.100 -0.514 0.000 0.955 249 R CB -0.194 29.700 30.300 -0.677 0.000 0.851 249 R HN 0.352 nan 8.270 nan 0.000 0.432 250 H N -1.575 117.208 119.070 -0.478 0.000 2.497 250 H HA 0.080 4.640 4.556 0.006 0.000 0.282 250 H C 1.808 176.917 175.328 -0.366 0.000 1.003 250 H CA 0.841 56.627 56.048 -0.437 0.000 1.307 250 H CB 0.401 29.811 29.762 -0.587 0.000 1.437 250 H HN 0.250 nan 8.280 nan 0.000 0.544 251 c N -0.090 118.269 118.600 -0.403 0.000 2.820 251 c HA 0.239 4.812 4.570 0.006 0.000 0.323 251 c C 2.257 176.134 174.090 -0.355 0.000 1.279 251 c CA -0.131 55.897 56.329 -0.502 0.000 1.790 251 c CB 0.115 41.861 42.510 -1.274 0.000 2.328 251 c HN 0.329 nan 8.230 nan 0.000 0.579 252 L N 0.604 121.628 121.223 -0.332 0.000 2.766 252 L HA 0.228 4.572 4.340 0.006 0.000 0.242 252 L C 0.109 176.889 176.870 -0.151 0.000 1.136 252 L CA 0.084 54.823 54.840 -0.167 0.000 0.933 252 L CB -0.334 41.639 42.059 -0.145 0.000 1.241 252 L HN 0.260 nan 8.230 nan 0.000 0.522 253 N N 1.813 120.392 118.700 -0.201 0.000 2.716 253 N HA -0.214 4.530 4.740 0.006 0.000 0.250 253 N C -0.077 175.331 175.510 -0.171 0.000 1.033 253 N CA 1.502 54.440 53.050 -0.187 0.000 0.727 253 N CB -1.081 37.326 38.487 -0.134 0.000 0.950 253 N HN 0.522 nan 8.380 nan 0.000 0.541 254 L N 0.000 121.093 121.223 -0.216 0.000 2.949 254 L HA 0.000 4.344 4.340 0.006 0.000 0.249 254 L CA 0.000 54.713 54.840 -0.212 0.000 0.813 254 L CB 0.000 41.973 42.059 -0.143 0.000 0.961 254 L HN 0.000 nan 8.230 nan 0.000 0.502