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 1tk1_1_A DATA FIRST_RESID 8 DATA SEQUENCE RNLPIRQQME ALIRRKQAEI TQGLESIDTV KFHAXXXXXX XXXGGGTSMV DATA SEQUENCE IQDGTTFEKG GVNVSVVYGQ LSPAAVSAMK ADHKXXXXXX XXXXXXXXXD DATA SEQUENCE GVKFFACGLS MVIHPVNPHA PTTHLNYRYF ETWNQDGTPQ TWWFGGGADL DATA SEQUENCE TPSYLYEEDG QLFHQLHKDA LDKHDTALYP RFKKXXXXXX XXXXXXXXXG DATA SEQUENCE IGGIFFDDYD ERDPQEILKM VEDCFDAFLP SYLTIVKRRK DMPYTKEEQQ DATA SEQUENCE WQAIRRGR 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.269 176.300 -0.052 0.000 0.893 8 R CA 0.000 56.074 56.100 -0.044 0.000 0.921 8 R CB 0.000 30.279 30.300 -0.035 0.000 0.687 9 N N -0.031 118.642 118.700 -0.045 0.000 3.192 9 N HA -0.227 4.513 4.740 0.000 0.000 0.195 9 N C -0.580 174.897 175.510 -0.055 0.000 0.856 9 N CA 1.571 54.592 53.050 -0.048 0.000 0.926 9 N CB -0.597 37.859 38.487 -0.052 0.000 0.778 9 N HN 0.200 nan 8.380 nan 0.000 0.685 10 L N 1.282 122.469 121.223 -0.060 0.000 2.472 10 L HA 0.299 4.639 4.340 0.000 0.000 0.260 10 L C -1.638 175.176 176.870 -0.094 0.000 1.209 10 L CA -1.365 53.434 54.840 -0.068 0.000 0.817 10 L CB -0.139 41.882 42.059 -0.063 0.000 1.106 10 L HN 0.512 nan 8.230 nan 0.000 0.479 11 P HA -0.061 nan 4.420 nan 0.000 0.266 11 P C 0.816 178.006 177.300 -0.183 0.000 1.193 11 P CA -0.111 62.904 63.100 -0.141 0.000 0.770 11 P CB 0.410 32.035 31.700 -0.124 0.000 0.836 12 I N 2.493 122.916 120.570 -0.244 0.000 2.151 12 I HA -0.246 3.924 4.170 0.000 0.000 0.243 12 I C 2.380 178.237 176.117 -0.434 0.000 1.080 12 I CA 1.833 62.926 61.300 -0.344 0.000 1.339 12 I CB -1.144 36.574 38.000 -0.470 0.000 1.039 12 I HN 0.572 nan 8.210 nan 0.000 0.409 13 R N 1.039 121.306 120.500 -0.389 0.000 2.103 13 R HA -0.231 4.110 4.340 0.000 0.000 0.242 13 R C 2.140 178.269 176.300 -0.284 0.000 1.142 13 R CA 1.781 57.656 56.100 -0.375 0.000 0.960 13 R CB -0.234 29.779 30.300 -0.478 0.000 0.858 13 R HN 0.482 nan 8.270 nan 0.000 0.439 14 Q N -0.022 119.654 119.800 -0.207 0.000 2.083 14 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 14 Q C 2.242 178.194 176.000 -0.081 0.000 0.969 14 Q CA 1.594 57.327 55.803 -0.116 0.000 0.838 14 Q CB 0.051 28.737 28.738 -0.088 0.000 0.900 14 Q HN 0.593 nan 8.270 nan 0.000 0.436 15 Q N -0.151 119.586 119.800 -0.106 0.000 2.119 15 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 15 Q C 2.009 177.983 176.000 -0.044 0.000 0.972 15 Q CA 1.132 56.890 55.803 -0.075 0.000 0.847 15 Q CB -0.069 28.616 28.738 -0.088 0.000 0.903 15 Q HN 0.245 nan 8.270 nan 0.000 0.433 16 M N 1.041 120.604 119.600 -0.063 0.000 2.099 16 M HA -0.167 4.313 4.480 0.000 0.000 0.262 16 M C 1.820 178.170 176.300 0.083 0.000 1.067 16 M CA 1.742 57.061 55.300 0.032 0.000 1.124 16 M CB -0.165 32.415 32.600 -0.033 0.000 1.353 16 M HN 0.101 nan 8.290 nan 0.000 0.410 17 E N -0.452 119.802 120.200 0.091 0.000 2.085 17 E HA -0.202 4.148 4.350 0.000 0.000 0.194 17 E C 1.863 178.491 176.600 0.047 0.000 0.994 17 E CA 1.414 57.884 56.400 0.117 0.000 0.801 17 E CB -0.234 29.567 29.700 0.168 0.000 0.743 17 E HN 0.614 nan 8.360 nan 0.000 0.453 18 A N 1.104 123.932 122.820 0.013 0.000 1.883 18 A HA -0.196 4.125 4.320 0.000 0.000 0.217 18 A C 2.166 179.724 177.584 -0.045 0.000 1.186 18 A CA 1.527 53.554 52.037 -0.017 0.000 0.624 18 A CB -0.767 18.217 19.000 -0.027 0.000 0.822 18 A HN 0.406 nan 8.150 nan 0.000 0.444 19 L N 0.760 121.958 121.223 -0.042 0.000 2.017 19 L HA -0.156 4.184 4.340 0.000 0.000 0.208 19 L C 2.364 179.120 176.870 -0.189 0.000 1.073 19 L CA 2.410 57.191 54.840 -0.098 0.000 0.745 19 L CB -0.528 41.508 42.059 -0.038 0.000 0.894 19 L HN 0.597 nan 8.230 nan 0.000 0.432 20 I N -2.939 117.581 120.570 -0.083 0.000 2.315 20 I HA -0.193 3.977 4.170 0.000 0.000 0.248 20 I C 2.441 178.484 176.117 -0.122 0.000 1.117 20 I CA 1.138 62.378 61.300 -0.101 0.000 1.404 20 I CB -0.616 37.466 38.000 0.135 0.000 1.071 20 I HN 0.185 nan 8.210 nan 0.000 0.419 21 R N 1.122 121.579 120.500 -0.071 0.000 2.092 21 R HA -0.049 4.291 4.340 0.000 0.000 0.231 21 R C 2.502 178.738 176.300 -0.107 0.000 1.119 21 R CA 1.369 57.427 56.100 -0.069 0.000 0.970 21 R CB -0.307 29.973 30.300 -0.034 0.000 0.864 21 R HN 0.423 nan 8.270 nan 0.000 0.440 22 R N 0.501 120.922 120.500 -0.131 0.000 2.075 22 R HA -0.038 4.302 4.340 0.000 0.000 0.232 22 R C 2.091 178.275 176.300 -0.193 0.000 1.126 22 R CA 1.005 57.022 56.100 -0.138 0.000 0.963 22 R CB 0.042 30.265 30.300 -0.129 0.000 0.858 22 R HN -0.012 nan 8.270 nan 0.000 0.435 23 K N 0.718 120.922 120.400 -0.327 0.000 2.155 23 K HA -0.167 4.153 4.320 0.000 0.000 0.203 23 K C 1.942 178.396 176.600 -0.244 0.000 1.052 23 K CA 1.031 57.071 56.287 -0.411 0.000 0.948 23 K CB -0.160 31.708 32.500 -1.054 0.000 0.728 23 K HN 0.327 nan 8.250 nan 0.000 0.448 24 Q N 0.735 120.418 119.800 -0.196 0.000 2.077 24 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 24 Q C 1.934 177.834 176.000 -0.166 0.000 0.989 24 Q CA 1.977 57.690 55.803 -0.149 0.000 0.853 24 Q CB -0.088 28.582 28.738 -0.113 0.000 0.907 24 Q HN 0.278 nan 8.270 nan 0.000 0.418 25 A N 0.540 123.279 122.820 -0.134 0.000 1.898 25 A HA -0.224 4.096 4.320 0.000 0.000 0.216 25 A C 1.907 179.437 177.584 -0.091 0.000 1.181 25 A CA 1.557 53.528 52.037 -0.110 0.000 0.620 25 A CB -0.700 18.254 19.000 -0.077 0.000 0.819 25 A HN 0.632 nan 8.150 nan 0.000 0.442 26 E N -0.146 120.005 120.200 -0.081 0.000 2.031 26 E HA -0.182 4.168 4.350 0.000 0.000 0.193 26 E C 1.888 178.483 176.600 -0.008 0.000 0.994 26 E CA 1.479 57.857 56.400 -0.037 0.000 0.800 26 E CB -0.247 29.430 29.700 -0.040 0.000 0.752 26 E HN 0.634 nan 8.360 nan 0.000 0.447 27 I N 1.028 121.587 120.570 -0.018 0.000 2.179 27 I HA -0.284 3.886 4.170 0.000 0.000 0.242 27 I C 2.725 178.817 176.117 -0.041 0.000 1.088 27 I CA 1.737 63.065 61.300 0.046 0.000 1.357 27 I CB -0.579 37.444 38.000 0.039 0.000 1.051 27 I HN 0.348 nan 8.210 nan 0.000 0.409 28 T N -1.576 112.828 114.554 -0.250 0.000 2.833 28 T HA -0.220 4.131 4.350 0.000 0.000 0.269 28 T C 1.759 176.425 174.700 -0.058 0.000 1.054 28 T CA 1.170 62.978 62.100 -0.485 0.000 1.135 28 T CB -0.423 67.951 68.868 -0.823 0.000 0.869 28 T HN 0.407 nan 8.240 nan 0.000 0.466 29 Q N 0.917 120.707 119.800 -0.016 0.000 2.079 29 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 29 Q C 2.808 178.874 176.000 0.109 0.000 0.974 29 Q CA 1.299 57.137 55.803 0.058 0.000 0.840 29 Q CB -0.654 28.101 28.738 0.029 0.000 0.898 29 Q HN 0.693 nan 8.270 nan 0.000 0.430 30 G N 1.023 109.890 108.800 0.112 0.000 2.446 30 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 30 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 30 G C 1.383 176.416 174.900 0.222 0.000 1.168 30 G CA 0.687 45.878 45.100 0.151 0.000 0.771 30 G HN 0.184 nan 8.290 nan 0.000 0.551 31 L N 0.040 121.429 121.223 0.277 0.000 2.083 31 L HA -0.048 4.292 4.340 0.000 0.000 0.209 31 L C 2.832 179.974 176.870 0.453 0.000 1.083 31 L CA 1.138 56.215 54.840 0.395 0.000 0.752 31 L CB -0.393 41.868 42.059 0.337 0.000 0.899 31 L HN 0.288 nan 8.230 nan 0.000 0.433 32 E N -0.136 120.282 120.200 0.364 0.000 2.153 32 E HA -0.196 4.154 4.350 0.000 0.000 0.194 32 E C 2.281 179.008 176.600 0.210 0.000 0.988 32 E CA 1.373 57.948 56.400 0.291 0.000 0.811 32 E CB -0.039 29.804 29.700 0.238 0.000 0.746 32 E HN 0.512 nan 8.360 nan 0.000 0.466 33 S N 1.160 116.971 115.700 0.185 0.000 2.442 33 S HA -0.137 4.333 4.470 0.000 0.000 0.236 33 S C 1.815 176.484 174.600 0.115 0.000 1.007 33 S CA 0.993 59.269 58.200 0.127 0.000 0.965 33 S CB -0.556 62.708 63.200 0.107 0.000 0.773 33 S HN 0.463 nan 8.310 nan 0.000 0.504 34 I N -2.426 118.238 120.570 0.156 0.000 3.927 34 I HA 0.521 4.691 4.170 0.000 0.000 0.332 34 I C -0.117 176.024 176.117 0.041 0.000 1.485 34 I CA -0.560 60.792 61.300 0.087 0.000 1.131 34 I CB 0.137 38.177 38.000 0.066 0.000 1.092 34 I HN -0.015 nan 8.210 nan 0.000 0.410 35 D N 0.381 120.841 120.400 0.101 0.000 2.687 35 D HA 0.404 5.044 4.640 0.000 0.000 0.264 35 D C 0.357 176.693 176.300 0.059 0.000 1.091 35 D CA -0.263 53.773 54.000 0.061 0.000 1.123 35 D CB 2.666 43.571 40.800 0.174 0.000 1.407 35 D HN -0.109 nan 8.370 nan 0.000 0.591 36 T N -0.489 114.093 114.554 0.047 0.000 3.023 36 T HA 0.256 4.606 4.350 0.000 0.000 0.253 36 T C 0.341 175.075 174.700 0.057 0.000 1.038 36 T CA 0.018 62.145 62.100 0.045 0.000 0.962 36 T CB 0.582 69.468 68.868 0.030 0.000 1.018 36 T HN 0.056 nan 8.240 nan 0.000 0.521 37 V N 1.547 121.499 119.914 0.063 0.000 3.019 37 V HA 0.560 4.680 4.120 0.000 0.000 0.317 37 V C -0.877 175.240 176.094 0.038 0.000 1.094 37 V CA -0.944 61.393 62.300 0.060 0.000 1.000 37 V CB 2.325 34.178 31.823 0.051 0.000 1.060 37 V HN -0.029 nan 8.190 nan 0.000 0.443 38 K N 1.350 121.749 120.400 -0.001 0.000 2.281 38 K HA 0.556 4.876 4.320 0.000 0.000 0.242 38 K C -0.902 175.541 176.600 -0.262 0.000 0.971 38 K CA -0.556 55.673 56.287 -0.096 0.000 0.834 38 K CB 1.566 33.962 32.500 -0.174 0.000 1.181 38 K HN 0.374 nan 8.250 nan 0.000 0.435 39 F N 1.687 121.505 119.950 -0.219 0.000 2.459 39 F HA 0.114 4.641 4.527 -0.000 0.000 0.346 39 F C 1.175 176.715 175.800 -0.434 0.000 1.128 39 F CA 0.656 58.542 58.000 -0.190 0.000 1.268 39 F CB 0.533 39.480 39.000 -0.088 0.000 1.161 39 F HN 0.202 nan 8.300 nan 0.000 0.583 40 H N 1.127 120.320 119.070 0.204 0.000 2.637 40 H HA 0.571 5.127 4.556 0.000 0.000 0.363 40 H C -0.103 175.301 175.328 0.125 0.000 1.131 40 H CA -1.001 55.127 56.048 0.133 0.000 1.183 40 H CB 1.603 31.412 29.762 0.079 0.000 1.637 40 H HN 0.745 nan 8.280 nan 0.000 0.531 52 G N 0.140 108.939 108.800 -0.002 0.000 2.846 52 G HA2 0.414 4.374 3.960 0.000 0.000 0.254 52 G HA3 0.414 4.374 3.960 0.000 0.000 0.254 52 G C 0.667 175.562 174.900 -0.009 0.000 1.017 52 G CA 0.340 45.439 45.100 -0.001 0.000 1.188 52 G HN 1.737 nan 8.290 nan 0.000 0.518 53 G N -0.470 108.326 108.800 -0.007 0.000 2.782 53 G HA2 0.817 4.777 3.960 0.000 0.000 0.201 53 G HA3 0.817 4.777 3.960 0.000 0.000 0.201 53 G C 0.188 175.089 174.900 0.000 0.000 1.374 53 G CA 0.380 45.473 45.100 -0.011 0.000 1.039 53 G HN 1.217 nan 8.290 nan 0.000 0.576 54 T N -0.502 114.052 114.554 0.001 0.000 2.788 54 T HA 0.503 4.853 4.350 0.000 0.000 0.296 54 T C -0.491 174.214 174.700 0.009 0.000 1.009 54 T CA -0.273 61.831 62.100 0.007 0.000 0.949 54 T CB 0.472 69.343 68.868 0.004 0.000 0.946 54 T HN 0.509 nan 8.240 nan 0.000 0.453 55 S N 6.411 122.126 115.700 0.024 0.000 2.438 55 S HA 0.608 5.078 4.470 0.000 0.000 0.316 55 S C -0.202 174.438 174.600 0.066 0.000 1.084 55 S CA -0.940 57.283 58.200 0.038 0.000 1.107 55 S CB 0.148 63.373 63.200 0.043 0.000 0.981 55 S HN 0.674 nan 8.310 nan 0.000 0.466 56 M N 4.790 124.433 119.600 0.071 0.000 2.238 56 M HA 0.479 4.960 4.480 0.000 0.000 0.350 56 M C -0.462 176.045 176.300 0.345 0.000 1.138 56 M CA -0.724 54.669 55.300 0.154 0.000 1.040 56 M CB 0.979 33.583 32.600 0.007 0.000 1.639 56 M HN 0.458 nan 8.290 nan 0.000 0.451 57 V N 5.600 125.743 119.914 0.382 0.000 2.656 57 V HA 0.674 4.794 4.120 0.000 0.000 0.307 57 V C -1.457 174.663 176.094 0.043 0.000 1.051 57 V CA -0.779 61.673 62.300 0.254 0.000 0.893 57 V CB 2.518 34.426 31.823 0.141 0.000 0.999 57 V HN 0.878 nan 8.190 nan 0.000 0.426 58 I N 5.163 125.560 120.570 -0.288 0.000 2.530 58 I HA 0.642 4.812 4.170 0.000 0.000 0.297 58 I C -0.628 175.396 176.117 -0.155 0.000 1.011 58 I CA -0.164 60.846 61.300 -0.483 0.000 1.107 58 I CB 1.742 39.023 38.000 -1.198 0.000 1.285 58 I HN 0.790 nan 8.210 nan 0.000 0.436 59 Q N 5.099 124.864 119.800 -0.059 0.000 2.340 59 Q HA 0.248 4.588 4.340 0.000 0.000 0.276 59 Q C -1.387 174.630 176.000 0.028 0.000 1.048 59 Q CA -0.730 55.078 55.803 0.009 0.000 0.832 59 Q CB 1.988 30.742 28.738 0.027 0.000 1.373 59 Q HN 0.696 nan 8.270 nan 0.000 0.409 60 D N 1.253 121.679 120.400 0.043 0.000 2.689 60 D HA -0.167 4.473 4.640 0.000 0.000 0.237 60 D C -0.015 176.312 176.300 0.045 0.000 1.148 60 D CA 1.364 55.391 54.000 0.044 0.000 0.656 60 D CB -0.962 39.859 40.800 0.035 0.000 1.050 60 D HN 0.700 nan 8.370 nan 0.000 0.426 61 G N -0.519 108.314 108.800 0.056 0.000 2.588 61 G HA2 0.304 4.264 3.960 0.000 0.000 0.281 61 G HA3 0.304 4.264 3.960 0.000 0.000 0.281 61 G C 1.047 175.965 174.900 0.029 0.000 1.236 61 G CA 0.364 45.494 45.100 0.050 0.000 0.969 61 G HN 0.148 nan 8.290 nan 0.000 0.504 62 T N -2.001 112.558 114.554 0.007 0.000 3.055 62 T HA 0.006 4.357 4.350 0.000 0.000 0.265 62 T C 1.946 176.605 174.700 -0.067 0.000 1.111 62 T CA 2.129 64.222 62.100 -0.011 0.000 1.118 62 T CB -0.105 68.758 68.868 -0.009 0.000 0.909 62 T HN 0.372 nan 8.240 nan 0.000 0.501 63 T N -0.087 114.367 114.554 -0.167 0.000 3.056 63 T HA 0.386 4.736 4.350 0.000 0.000 0.243 63 T C -0.188 174.209 174.700 -0.505 0.000 0.995 63 T CA -0.034 61.808 62.100 -0.431 0.000 1.091 63 T CB 0.207 68.626 68.868 -0.748 0.000 0.990 63 T HN 0.299 nan 8.240 nan 0.000 0.464 64 F N 1.738 121.713 119.950 0.042 0.000 2.426 64 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 64 F C 1.295 177.113 175.800 0.029 0.000 1.124 64 F CA -0.918 57.111 58.000 0.049 0.000 1.008 64 F CB 1.980 41.001 39.000 0.036 0.000 1.139 64 F HN -0.010 nan 8.300 nan 0.000 0.452 65 E N 2.228 122.569 120.200 0.235 0.000 2.051 65 E HA -0.014 4.336 4.350 0.000 0.000 0.189 65 E C 0.236 176.911 176.600 0.125 0.000 0.979 65 E CA 0.967 57.450 56.400 0.139 0.000 0.803 65 E CB 0.472 30.237 29.700 0.108 0.000 0.761 65 E HN 0.322 nan 8.360 nan 0.000 0.451 66 K N -0.705 119.800 120.400 0.175 0.000 2.542 66 K HA 0.499 4.820 4.320 0.000 0.000 0.259 66 K C -1.312 175.377 176.600 0.149 0.000 0.932 66 K CA -0.240 56.130 56.287 0.139 0.000 0.820 66 K CB 2.063 34.649 32.500 0.143 0.000 1.345 66 K HN 0.225 nan 8.250 nan 0.000 0.432 67 G N 0.087 108.918 108.800 0.051 0.000 2.646 67 G HA2 0.670 4.630 3.960 0.000 0.000 0.291 67 G HA3 0.670 4.630 3.960 0.000 0.000 0.291 67 G C -1.379 173.584 174.900 0.105 0.000 1.445 67 G CA -0.449 44.663 45.100 0.019 0.000 0.814 67 G HN 0.633 nan 8.290 nan 0.000 0.495 68 G N -1.398 107.478 108.800 0.126 0.000 2.746 68 G HA2 0.659 4.620 3.960 0.000 0.000 0.297 68 G HA3 0.659 4.620 3.960 0.000 0.000 0.297 68 G C -1.714 173.241 174.900 0.092 0.000 1.426 68 G CA -0.475 44.728 45.100 0.171 0.000 0.989 68 G HN 1.173 nan 8.290 nan 0.000 0.520 69 V N 2.526 122.468 119.914 0.046 0.000 2.443 69 V HA 0.492 4.612 4.120 0.000 0.000 0.293 69 V C -0.441 175.627 176.094 -0.044 0.000 1.021 69 V CA -1.108 61.147 62.300 -0.076 0.000 0.848 69 V CB 1.524 33.206 31.823 -0.235 0.000 0.998 69 V HN 0.774 nan 8.190 nan 0.000 0.424 70 N N 3.534 122.221 118.700 -0.022 0.000 2.321 70 N HA 0.642 5.382 4.740 0.000 0.000 0.299 70 N C -1.687 173.823 175.510 0.000 0.000 1.048 70 N CA -0.271 52.775 53.050 -0.006 0.000 0.836 70 N CB 2.535 41.025 38.487 0.005 0.000 1.269 70 N HN 0.386 nan 8.380 nan 0.000 0.486 71 V N 1.846 121.759 119.914 -0.001 0.000 2.495 71 V HA 0.459 4.579 4.120 0.000 0.000 0.298 71 V C -0.318 175.771 176.094 -0.007 0.000 1.031 71 V CA -0.493 61.812 62.300 0.007 0.000 0.871 71 V CB 1.620 33.447 31.823 0.006 0.000 0.988 71 V HN 0.680 nan 8.190 nan 0.000 0.432 72 S N 2.981 118.670 115.700 -0.020 0.000 2.542 72 S HA 0.818 5.288 4.470 0.000 0.000 0.293 72 S C -0.858 173.671 174.600 -0.119 0.000 1.089 72 S CA -0.584 57.583 58.200 -0.055 0.000 0.961 72 S CB 2.177 65.349 63.200 -0.048 0.000 1.062 72 S HN 0.442 nan 8.310 nan 0.000 0.483 73 V N 2.269 122.076 119.914 -0.178 0.000 2.709 73 V HA 0.729 4.849 4.120 0.000 0.000 0.308 73 V C -0.881 174.952 176.094 -0.434 0.000 1.062 73 V CA -0.632 61.447 62.300 -0.369 0.000 0.901 73 V CB 1.897 33.569 31.823 -0.251 0.000 1.003 73 V HN 0.632 nan 8.190 nan 0.000 0.425 74 V N 5.830 125.325 119.914 -0.699 0.000 2.686 74 V HA 0.666 4.786 4.120 0.000 0.000 0.306 74 V C -1.900 173.637 176.094 -0.928 0.000 1.065 74 V CA -0.329 61.632 62.300 -0.565 0.000 0.894 74 V CB 2.038 33.700 31.823 -0.268 0.000 1.004 74 V HN 0.780 nan 8.190 nan 0.000 0.424 75 Y N 4.736 124.721 120.300 -0.524 0.000 2.393 75 Y HA 0.924 5.474 4.550 0.000 0.000 0.341 75 Y C 0.719 176.217 175.900 -0.671 0.000 0.988 75 Y CA 0.359 58.080 58.100 -0.631 0.000 1.078 75 Y CB 2.553 40.794 38.460 -0.365 0.000 1.203 75 Y HN 0.973 nan 8.280 nan 0.000 0.453 76 G N 1.429 109.806 108.800 -0.706 0.000 2.364 76 G HA2 0.361 4.321 3.960 0.000 0.000 0.286 76 G HA3 0.361 4.321 3.960 0.000 0.000 0.286 76 G C -2.062 172.763 174.900 -0.126 0.000 1.241 76 G CA -0.994 43.904 45.100 -0.337 0.000 0.887 76 G HN 0.307 nan 8.290 nan 0.000 0.484 77 Q N -0.418 119.458 119.800 0.127 0.000 2.387 77 Q HA 0.693 5.033 4.340 0.000 0.000 0.273 77 Q C -1.143 175.061 176.000 0.340 0.000 1.089 77 Q CA -0.690 55.253 55.803 0.234 0.000 0.824 77 Q CB 2.800 31.611 28.738 0.121 0.000 1.367 77 Q HN 0.470 nan 8.270 nan 0.000 0.443 78 L N 1.375 122.762 121.223 0.274 0.000 2.333 78 L HA 0.336 4.676 4.340 0.000 0.000 0.280 78 L C 0.438 177.373 176.870 0.107 0.000 1.004 78 L CA -0.753 54.176 54.840 0.148 0.000 0.820 78 L CB 1.901 43.989 42.059 0.048 0.000 1.247 78 L HN 0.743 nan 8.230 nan 0.000 0.416 79 S N 2.840 118.588 115.700 0.080 0.000 2.572 79 S HA 0.148 4.618 4.470 0.000 0.000 0.267 79 S C -1.645 172.986 174.600 0.052 0.000 1.361 79 S CA -0.827 57.409 58.200 0.060 0.000 1.009 79 S CB 0.292 63.520 63.200 0.047 0.000 0.888 79 S HN 0.531 nan 8.310 nan 0.000 0.553 80 P HA -0.034 nan 4.420 nan 0.000 0.219 80 P C 1.487 178.803 177.300 0.027 0.000 1.150 80 P CA 1.592 64.715 63.100 0.037 0.000 0.814 80 P CB -0.386 31.335 31.700 0.033 0.000 0.787 81 A N 0.816 123.651 122.820 0.024 0.000 1.883 81 A HA -0.131 4.189 4.320 0.000 0.000 0.217 81 A C 2.494 180.087 177.584 0.015 0.000 1.186 81 A CA 2.471 54.519 52.037 0.017 0.000 0.624 81 A CB -1.576 17.434 19.000 0.017 0.000 0.822 81 A HN 0.242 nan 8.150 nan 0.000 0.444 82 A N -0.685 122.147 122.820 0.020 0.000 1.858 82 A HA -0.000 4.320 4.320 0.000 0.000 0.216 82 A C 2.239 179.826 177.584 0.006 0.000 1.190 82 A CA 1.825 53.870 52.037 0.014 0.000 0.617 82 A CB -1.056 17.956 19.000 0.021 0.000 0.827 82 A HN 0.437 nan 8.150 nan 0.000 0.443 83 V N 0.162 120.086 119.914 0.017 0.000 2.343 83 V HA -0.237 3.883 4.120 0.000 0.000 0.247 83 V C 2.879 178.976 176.094 0.006 0.000 1.051 83 V CA 2.325 64.634 62.300 0.016 0.000 1.036 83 V CB -0.901 30.946 31.823 0.039 0.000 0.654 83 V HN 0.747 nan 8.190 nan 0.000 0.451 84 S N 0.895 116.599 115.700 0.007 0.000 2.359 84 S HA -0.263 4.207 4.470 0.000 0.000 0.222 84 S C 2.100 176.695 174.600 -0.009 0.000 1.038 84 S CA 1.937 60.137 58.200 0.000 0.000 1.051 84 S CB -0.534 62.668 63.200 0.003 0.000 0.944 84 S HN 0.636 nan 8.310 nan 0.000 0.433 85 A N 0.436 123.251 122.820 -0.008 0.000 2.186 85 A HA 0.042 4.362 4.320 0.000 0.000 0.219 85 A C 2.153 179.724 177.584 -0.023 0.000 1.159 85 A CA 1.610 53.638 52.037 -0.015 0.000 0.680 85 A CB -0.554 18.440 19.000 -0.010 0.000 0.787 85 A HN 0.696 nan 8.150 nan 0.000 0.467 86 M N -2.304 117.282 119.600 -0.022 0.000 2.567 86 M HA 0.123 4.603 4.480 0.000 0.000 0.261 86 M C 1.746 178.023 176.300 -0.038 0.000 1.180 86 M CA 0.636 55.920 55.300 -0.028 0.000 1.143 86 M CB 0.297 32.881 32.600 -0.027 0.000 1.319 86 M HN 0.245 nan 8.290 nan 0.000 0.490 87 K N 1.137 121.512 120.400 -0.041 0.000 2.522 87 K HA 0.175 4.495 4.320 0.000 0.000 0.194 87 K C 1.421 177.959 176.600 -0.103 0.000 1.026 87 K CA 0.219 56.470 56.287 -0.060 0.000 1.119 87 K CB 0.119 32.596 32.500 -0.039 0.000 0.856 87 K HN 0.224 nan 8.250 nan 0.000 0.513 88 A N 1.728 124.482 122.820 -0.110 0.000 1.971 88 A HA -0.223 4.097 4.320 0.000 0.000 0.222 88 A C 0.939 178.399 177.584 -0.207 0.000 1.182 88 A CA 2.269 54.227 52.037 -0.133 0.000 0.649 88 A CB -0.284 18.646 19.000 -0.116 0.000 0.818 88 A HN 0.688 nan 8.150 nan 0.000 0.458 89 D N -3.304 116.894 120.400 -0.336 0.000 2.582 89 D HA 0.172 4.812 4.640 0.000 0.000 0.246 89 D C -0.195 175.487 176.300 -1.031 0.000 1.334 89 D CA -0.316 53.347 54.000 -0.561 0.000 0.805 89 D CB -0.063 40.407 40.800 -0.550 0.000 1.087 89 D HN 0.488 nan 8.370 nan 0.000 0.499 90 H N 0.909 119.730 119.070 -0.415 0.000 2.727 90 H HA 0.333 4.890 4.556 0.001 0.000 0.330 90 H C 0.277 175.415 175.328 -0.317 0.000 0.986 90 H CA -0.809 54.907 56.048 -0.553 0.000 1.251 90 H CB 1.490 30.666 29.762 -0.977 0.000 1.493 90 H HN -0.088 nan 8.280 nan 0.000 0.515 108 G N 0.488 109.327 108.800 0.066 0.000 2.641 108 G HA2 0.017 3.977 3.960 0.000 0.000 0.254 108 G HA3 0.017 3.977 3.960 0.000 0.000 0.254 108 G C -0.876 174.088 174.900 0.107 0.000 1.315 108 G CA -0.034 45.115 45.100 0.082 0.000 0.907 108 G HN 1.109 nan 8.290 nan 0.000 0.572 109 V N -0.139 119.859 119.914 0.141 0.000 3.000 109 V HA 0.620 4.740 4.120 0.000 0.000 0.300 109 V C -0.321 175.918 176.094 0.242 0.000 1.251 109 V CA -0.722 61.686 62.300 0.181 0.000 0.972 109 V CB 1.961 33.900 31.823 0.192 0.000 1.065 109 V HN 0.970 nan 8.190 nan 0.000 0.431 110 K N 4.840 125.380 120.400 0.233 0.000 2.174 110 K HA 0.661 4.981 4.320 0.000 0.000 0.275 110 K C -0.973 175.815 176.600 0.314 0.000 1.015 110 K CA -0.071 56.350 56.287 0.225 0.000 0.933 110 K CB 1.241 33.834 32.500 0.155 0.000 1.025 110 K HN 0.560 nan 8.250 nan 0.000 0.463 111 F N 0.344 120.284 119.950 -0.017 0.000 2.662 111 F HA 0.630 5.157 4.527 0.000 0.000 0.312 111 F C -1.721 173.989 175.800 -0.151 0.000 1.113 111 F CA -1.477 56.435 58.000 -0.146 0.000 0.951 111 F CB 1.033 39.733 39.000 -0.500 0.000 1.344 111 F HN 0.407 nan 8.300 nan 0.000 0.462 112 F N 1.771 121.488 119.950 -0.388 0.000 2.551 112 F HA 0.910 5.437 4.527 -0.000 0.000 0.316 112 F C -1.214 174.314 175.800 -0.454 0.000 1.089 112 F CA -0.679 57.030 58.000 -0.486 0.000 0.915 112 F CB 1.829 40.774 39.000 -0.091 0.000 1.186 112 F HN 1.009 nan 8.300 nan 0.000 0.456 113 A N 3.327 125.420 122.820 -1.212 0.000 2.587 113 A HA 0.827 5.147 4.320 0.000 0.000 0.293 113 A C -1.412 175.559 177.584 -1.021 0.000 1.087 113 A CA -0.251 51.307 52.037 -0.798 0.000 0.692 113 A CB 0.852 19.703 19.000 -0.249 0.000 1.291 113 A HN 1.578 nan 8.150 nan 0.000 0.407 114 C N -0.717 118.315 119.300 -0.446 0.000 3.173 114 C HA 1.060 5.520 4.460 0.000 0.000 0.310 114 C C 0.064 175.055 174.990 0.002 0.000 1.306 114 C CA 0.012 58.886 59.018 -0.240 0.000 1.426 114 C CB 1.153 28.835 27.740 -0.096 0.000 1.800 114 C HN 2.362 nan 8.230 nan 0.000 0.470 115 G N 0.551 109.368 108.800 0.029 0.000 2.632 115 G HA2 0.605 4.565 3.960 0.000 0.000 0.292 115 G HA3 0.605 4.565 3.960 0.000 0.000 0.292 115 G C -2.285 172.678 174.900 0.104 0.000 1.465 115 G CA -0.630 44.534 45.100 0.106 0.000 0.824 115 G HN 1.396 nan 8.290 nan 0.000 0.509 116 L N 1.145 122.471 121.223 0.172 0.000 2.325 116 L HA 0.857 5.198 4.340 0.000 0.000 0.278 116 L C 0.142 177.053 176.870 0.068 0.000 1.023 116 L CA -0.504 54.424 54.840 0.147 0.000 0.811 116 L CB 1.937 44.177 42.059 0.303 0.000 1.249 116 L HN 0.800 nan 8.230 nan 0.000 0.431 117 S N 5.282 120.991 115.700 0.015 0.000 2.549 117 S HA 0.770 5.241 4.470 0.000 0.000 0.280 117 S C -0.775 173.791 174.600 -0.056 0.000 1.109 117 S CA -0.860 57.319 58.200 -0.036 0.000 0.905 117 S CB 1.943 65.127 63.200 -0.026 0.000 1.081 117 S HN 0.816 nan 8.310 nan 0.000 0.477 118 M N 2.244 121.783 119.600 -0.102 0.000 2.470 118 M HA 0.663 5.143 4.480 0.000 0.000 0.285 118 M C -2.385 173.810 176.300 -0.175 0.000 1.213 118 M CA -0.625 54.591 55.300 -0.140 0.000 0.901 118 M CB 2.039 34.502 32.600 -0.228 0.000 1.718 118 M HN 0.669 nan 8.290 nan 0.000 0.469 119 V N 4.754 124.545 119.914 -0.205 0.000 2.760 119 V HA 0.663 4.783 4.120 0.000 0.000 0.309 119 V C -0.968 174.887 176.094 -0.399 0.000 1.077 119 V CA -0.763 61.293 62.300 -0.407 0.000 0.910 119 V CB 2.094 33.678 31.823 -0.398 0.000 1.008 119 V HN 0.685 nan 8.190 nan 0.000 0.424 120 I N 3.644 123.905 120.570 -0.516 0.000 2.499 120 I HA 0.496 4.666 4.170 0.000 0.000 0.288 120 I C -0.878 175.062 176.117 -0.295 0.000 1.048 120 I CA -0.438 60.668 61.300 -0.323 0.000 1.062 120 I CB 2.053 39.915 38.000 -0.230 0.000 1.238 120 I HN 0.666 nan 8.210 nan 0.000 0.426 121 H N 5.590 124.717 119.070 0.094 0.000 2.708 121 H HA 0.386 4.942 4.556 -0.000 0.000 0.320 121 H C -2.523 172.955 175.328 0.250 0.000 0.991 121 H CA -1.771 54.353 56.048 0.126 0.000 1.243 121 H CB 1.962 31.752 29.762 0.046 0.000 1.446 121 H HN 0.167 nan 8.280 nan 0.000 0.502 122 P HA -0.034 nan 4.420 nan 0.000 0.272 122 P C 1.314 178.687 177.300 0.121 0.000 1.223 122 P CA -0.285 62.986 63.100 0.285 0.000 0.784 122 P CB 1.500 33.301 31.700 0.169 0.000 0.923 123 V N 0.447 120.390 119.914 0.048 0.000 2.255 123 V HA -0.184 3.936 4.120 0.000 0.000 0.247 123 V C 1.237 177.276 176.094 -0.092 0.000 1.051 123 V CA 1.687 63.997 62.300 0.018 0.000 1.018 123 V CB -0.873 30.977 31.823 0.045 0.000 0.641 123 V HN 0.685 nan 8.190 nan 0.000 0.445 124 N N 1.292 119.911 118.700 -0.135 0.000 2.470 124 N HA 0.071 4.811 4.740 0.000 0.000 0.268 124 N C -1.544 173.793 175.510 -0.288 0.000 1.136 124 N CA -1.699 51.134 53.050 -0.363 0.000 0.961 124 N CB 1.753 40.191 38.487 -0.082 0.000 1.067 124 N HN 0.131 nan 8.380 nan 0.000 0.468 125 P HA -0.116 nan 4.420 nan 0.000 0.225 125 P C 0.653 177.907 177.300 -0.077 0.000 1.148 125 P CA 1.140 64.061 63.100 -0.299 0.000 0.779 125 P CB 0.161 31.588 31.700 -0.456 0.000 0.780 126 H N 0.107 119.311 119.070 0.223 0.000 2.491 126 H HA 0.159 4.715 4.556 -0.000 0.000 0.290 126 H C 1.006 176.484 175.328 0.249 0.000 1.050 126 H CA 0.575 56.857 56.048 0.389 0.000 1.309 126 H CB -0.052 29.860 29.762 0.250 0.000 1.392 126 H HN 0.140 nan 8.280 nan 0.000 0.554 127 A N 2.936 125.868 122.820 0.187 0.000 2.309 127 A HA 0.381 4.701 4.320 0.000 0.000 0.298 127 A C -2.150 175.515 177.584 0.134 0.000 1.165 127 A CA -1.412 50.691 52.037 0.109 0.000 0.821 127 A CB 0.743 19.758 19.000 0.025 0.000 1.102 127 A HN -0.001 nan 8.150 nan 0.000 0.500 128 P HA 0.302 nan 4.420 nan 0.000 0.284 128 P C -0.152 177.303 177.300 0.258 0.000 1.258 128 P CA -0.176 63.032 63.100 0.181 0.000 0.824 128 P CB 0.988 32.786 31.700 0.164 0.000 1.038 129 T N 1.089 115.737 114.554 0.157 0.000 2.900 129 T HA 0.314 4.664 4.350 0.000 0.000 0.307 129 T C 0.278 174.961 174.700 -0.028 0.000 1.065 129 T CA 0.661 62.804 62.100 0.071 0.000 1.105 129 T CB 0.068 68.967 68.868 0.052 0.000 0.979 129 T HN 0.474 nan 8.240 nan 0.000 0.544 130 T N 1.437 115.844 114.554 -0.245 0.000 2.903 130 T HA 0.549 4.899 4.350 0.000 0.000 0.299 130 T C -1.639 172.793 174.700 -0.446 0.000 1.093 130 T CA -0.734 61.196 62.100 -0.284 0.000 1.002 130 T CB 0.718 69.350 68.868 -0.393 0.000 1.127 130 T HN 0.672 nan 8.240 nan 0.000 0.488 131 H N 1.373 120.341 119.070 -0.170 0.000 2.690 131 H HA 0.811 5.367 4.556 0.000 0.000 0.368 131 H C -0.789 174.425 175.328 -0.190 0.000 1.150 131 H CA -0.666 55.272 56.048 -0.184 0.000 1.174 131 H CB 1.927 31.599 29.762 -0.149 0.000 1.684 131 H HN 0.576 nan 8.280 nan 0.000 0.538 132 L N 2.227 123.361 121.223 -0.149 0.000 2.472 132 L HA 0.571 4.912 4.340 0.000 0.000 0.260 132 L C -1.628 175.050 176.870 -0.320 0.000 0.963 132 L CA -0.644 54.027 54.840 -0.282 0.000 0.829 132 L CB 1.866 43.689 42.059 -0.394 0.000 1.348 132 L HN 0.675 nan 8.230 nan 0.000 0.408 133 N N 3.083 121.456 118.700 -0.544 0.000 2.537 133 N HA 0.377 5.117 4.740 0.000 0.000 0.281 133 N C -2.301 172.748 175.510 -0.768 0.000 1.097 133 N CA -0.233 52.560 53.050 -0.427 0.000 0.964 133 N CB 1.515 39.843 38.487 -0.265 0.000 1.588 133 N HN 0.577 nan 8.380 nan 0.000 0.511 134 Y N 2.176 122.400 120.300 -0.128 0.000 2.406 134 Y HA 0.552 5.102 4.550 -0.000 0.000 0.340 134 Y C 0.412 176.383 175.900 0.118 0.000 0.975 134 Y CA -0.839 57.219 58.100 -0.069 0.000 1.056 134 Y CB 1.817 40.152 38.460 -0.209 0.000 1.210 134 Y HN 0.463 nan 8.280 nan 0.000 0.448 135 R N 1.248 121.939 120.500 0.319 0.000 2.781 135 R HA 0.691 5.031 4.340 0.000 0.000 0.269 135 R C -2.390 174.109 176.300 0.331 0.000 1.025 135 R CA -1.182 55.080 56.100 0.270 0.000 0.914 135 R CB 2.477 32.863 30.300 0.143 0.000 1.236 135 R HN 0.620 nan 8.270 nan 0.000 0.465 136 Y N 0.768 121.070 120.300 0.003 0.000 2.513 136 Y HA 0.666 5.216 4.550 -0.000 0.000 0.340 136 Y C -2.148 173.630 175.900 -0.203 0.000 1.055 136 Y CA -1.507 56.444 58.100 -0.248 0.000 1.020 136 Y CB 2.292 40.546 38.460 -0.343 0.000 1.301 136 Y HN 0.699 nan 8.280 nan 0.000 0.453 137 F N 5.375 124.452 119.950 -1.454 0.000 2.581 137 F HA 0.589 5.116 4.527 0.001 0.000 0.311 137 F C -1.567 173.472 175.800 -1.270 0.000 1.113 137 F CA -0.307 56.953 58.000 -1.233 0.000 0.935 137 F CB 1.628 39.609 39.000 -1.698 0.000 1.232 137 F HN 0.625 nan 8.300 nan 0.000 0.445 138 E N 2.409 122.189 120.200 -0.699 0.000 2.331 138 E HA 0.493 4.843 4.350 0.000 0.000 0.275 138 E C -1.536 175.044 176.600 -0.033 0.000 0.895 138 E CA -1.084 55.193 56.400 -0.205 0.000 0.753 138 E CB 2.091 31.780 29.700 -0.018 0.000 1.216 138 E HN 0.547 nan 8.360 nan 0.000 0.434 139 T N -0.697 113.950 114.554 0.155 0.000 2.918 139 T HA 0.513 4.864 4.350 0.000 0.000 0.283 139 T C -0.569 174.283 174.700 0.253 0.000 1.001 139 T CA -0.416 61.840 62.100 0.261 0.000 1.041 139 T CB 0.845 69.877 68.868 0.273 0.000 1.028 139 T HN 0.634 nan 8.240 nan 0.000 0.511 140 W N 0.165 121.516 121.300 0.086 0.000 3.663 140 W HA 0.560 5.220 4.660 0.000 0.000 0.564 140 W C -0.173 176.385 176.519 0.065 0.000 1.623 140 W CA -0.077 57.307 57.345 0.064 0.000 0.872 140 W CB -0.038 29.448 29.460 0.043 0.000 2.791 140 W HN 1.075 nan 8.180 nan 0.000 0.677 141 N N 2.310 121.245 118.700 0.391 0.000 2.468 141 N HA -0.193 4.547 4.740 0.000 0.000 0.274 141 N C -0.805 174.795 175.510 0.151 0.000 1.380 141 N CA 0.819 54.001 53.050 0.220 0.000 0.782 141 N CB -0.822 37.771 38.487 0.176 0.000 0.898 141 N HN 0.493 nan 8.380 nan 0.000 0.496 142 Q N 0.947 120.829 119.800 0.136 0.000 2.421 142 Q HA -0.273 4.067 4.340 0.000 0.000 0.288 142 Q C 0.001 176.043 176.000 0.069 0.000 1.273 142 Q CA 2.055 57.917 55.803 0.098 0.000 0.888 142 Q CB -1.550 27.226 28.738 0.064 0.000 0.978 142 Q HN 0.816 nan 8.270 nan 0.000 0.300 143 D N 3.116 123.553 120.400 0.062 0.000 2.096 143 D HA 0.091 4.731 4.640 0.000 0.000 0.200 143 D C 1.645 177.868 176.300 -0.128 0.000 0.980 143 D CA 1.635 55.567 54.000 -0.112 0.000 0.860 143 D CB -0.679 39.931 40.800 -0.316 0.000 1.005 143 D HN 1.056 nan 8.370 nan 0.000 0.449 144 G N -0.725 108.014 108.800 -0.101 0.000 3.274 144 G HA2 -0.378 3.582 3.960 0.000 0.000 0.313 144 G HA3 -0.378 3.582 3.960 0.000 0.000 0.313 144 G C 1.193 176.012 174.900 -0.134 0.000 1.295 144 G CA 1.750 46.800 45.100 -0.083 0.000 1.004 144 G HN 0.603 nan 8.290 nan 0.000 0.614 145 T N 2.602 117.080 114.554 -0.127 0.000 3.478 145 T HA 0.457 4.807 4.350 0.000 0.000 0.223 145 T C -1.974 172.609 174.700 -0.194 0.000 0.958 145 T CA 1.210 63.204 62.100 -0.177 0.000 1.324 145 T CB 0.150 68.960 68.868 -0.097 0.000 1.262 145 T HN 0.704 nan 8.240 nan 0.000 0.379 146 P HA 0.640 nan 4.420 nan 0.000 0.292 146 P C -0.120 177.199 177.300 0.032 0.000 1.304 146 P CA -0.390 62.725 63.100 0.024 0.000 0.848 146 P CB 2.125 33.925 31.700 0.168 0.000 1.260 147 Q N -1.380 118.476 119.800 0.093 0.000 2.546 147 Q HA 0.261 4.601 4.340 0.000 0.000 0.203 147 Q C 0.033 176.114 176.000 0.135 0.000 0.740 147 Q CA 0.733 56.601 55.803 0.109 0.000 0.879 147 Q CB 0.407 29.216 28.738 0.118 0.000 1.265 147 Q HN 0.543 nan 8.270 nan 0.000 0.585 148 T N -0.055 114.606 114.554 0.178 0.000 2.864 148 T HA 0.676 5.026 4.350 0.000 0.000 0.299 148 T C -2.129 172.722 174.700 0.252 0.000 1.166 148 T CA -0.683 61.506 62.100 0.149 0.000 1.007 148 T CB 0.907 69.863 68.868 0.146 0.000 1.219 148 T HN 0.397 nan 8.240 nan 0.000 0.506 149 W N 1.837 123.243 121.300 0.177 0.000 3.146 149 W HA 0.646 5.306 4.660 0.001 0.000 0.319 149 W C -2.496 174.148 176.519 0.207 0.000 1.258 149 W CA -1.485 55.852 57.345 -0.015 0.000 1.189 149 W CB 0.190 29.625 29.460 -0.041 0.000 1.412 149 W HN 0.928 nan 8.180 nan 0.000 0.567 150 W N 0.523 121.949 121.300 0.209 0.000 2.989 150 W HA 0.763 5.424 4.660 0.001 0.000 0.344 150 W C -2.553 174.161 176.519 0.325 0.000 1.233 150 W CA -1.608 55.908 57.345 0.285 0.000 1.187 150 W CB 0.405 29.924 29.460 0.098 0.000 1.443 150 W HN 0.225 nan 8.180 nan 0.000 0.573 151 F N 1.325 121.763 119.950 0.812 0.000 2.541 151 F HA 0.919 5.446 4.527 -0.000 0.000 0.331 151 F C 0.835 177.062 175.800 0.711 0.000 1.057 151 F CA -0.457 57.987 58.000 0.740 0.000 0.975 151 F CB 2.387 41.861 39.000 0.790 0.000 1.246 151 F HN 0.729 nan 8.300 nan 0.000 0.484 152 G N -0.615 108.548 108.800 0.604 0.000 2.692 152 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 152 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 152 G C -1.028 173.579 174.900 -0.488 0.000 1.423 152 G CA -0.319 44.771 45.100 -0.017 0.000 0.843 152 G HN 1.088 nan 8.290 nan 0.000 0.486 153 G N -1.826 106.226 108.800 -1.248 0.000 2.343 153 G HA2 0.791 4.752 3.960 0.000 0.000 0.289 153 G HA3 0.791 4.752 3.960 0.000 0.000 0.289 153 G C -0.123 174.064 174.900 -1.189 0.000 1.295 153 G CA 0.872 45.322 45.100 -1.084 0.000 0.869 153 G HN 2.499 nan 8.290 nan 0.000 0.522 154 G N -1.824 106.372 108.800 -1.007 0.000 2.350 154 G HA2 0.719 4.679 3.960 0.000 0.000 0.276 154 G HA3 0.719 4.679 3.960 0.000 0.000 0.276 154 G C -0.832 173.828 174.900 -0.400 0.000 1.313 154 G CA 1.092 45.910 45.100 -0.469 0.000 0.903 154 G HN 2.613 nan 8.290 nan 0.000 0.490 155 A N -0.150 122.615 122.820 -0.092 0.000 2.566 155 A HA 0.829 5.149 4.320 0.000 0.000 0.297 155 A C -1.218 176.477 177.584 0.184 0.000 1.059 155 A CA 0.567 52.632 52.037 0.048 0.000 0.691 155 A CB 1.933 21.041 19.000 0.181 0.000 1.282 155 A HN 2.069 nan 8.150 nan 0.000 0.401 156 D N -0.069 120.421 120.400 0.151 0.000 2.626 156 D HA 0.680 5.320 4.640 0.000 0.000 0.278 156 D C -1.166 174.946 176.300 -0.314 0.000 1.211 156 D CA -0.506 53.472 54.000 -0.038 0.000 0.903 156 D CB 0.745 41.533 40.800 -0.020 0.000 1.408 156 D HN 0.468 nan 8.370 nan 0.000 0.454 157 L N -0.515 120.452 121.223 -0.427 0.000 2.354 157 L HA 0.669 5.010 4.340 0.000 0.000 0.269 157 L C -0.606 176.210 176.870 -0.091 0.000 1.005 157 L CA -0.797 53.856 54.840 -0.312 0.000 0.819 157 L CB 2.517 44.308 42.059 -0.447 0.000 1.311 157 L HN 0.480 nan 8.230 nan 0.000 0.423 158 T N 2.858 117.409 114.554 -0.005 0.000 2.912 158 T HA 0.357 4.708 4.350 0.000 0.000 0.326 158 T C -2.576 172.140 174.700 0.026 0.000 1.080 158 T CA -1.120 60.995 62.100 0.025 0.000 1.000 158 T CB 1.331 70.246 68.868 0.080 0.000 1.008 158 T HN 0.308 nan 8.240 nan 0.000 0.473 159 P HA 0.369 nan 4.420 nan 0.000 0.277 159 P C 0.197 177.472 177.300 -0.042 0.000 1.240 159 P CA -0.354 62.759 63.100 0.023 0.000 0.798 159 P CB 1.511 33.236 31.700 0.042 0.000 0.979 160 S N 0.756 116.406 115.700 -0.083 0.000 2.346 160 S HA 0.079 4.549 4.470 0.000 0.000 0.204 160 S C 0.411 174.847 174.600 -0.273 0.000 1.008 160 S CA 0.429 58.484 58.200 -0.242 0.000 0.925 160 S CB -0.802 62.187 63.200 -0.350 0.000 0.903 160 S HN 0.463 nan 8.310 nan 0.000 0.537 161 Y N 1.549 121.775 120.300 -0.124 0.000 2.359 161 Y HA 0.372 4.922 4.550 -0.000 0.000 0.330 161 Y C -0.088 175.692 175.900 -0.200 0.000 1.143 161 Y CA -0.705 57.290 58.100 -0.175 0.000 1.318 161 Y CB 0.401 38.745 38.460 -0.193 0.000 1.234 161 Y HN 0.165 nan 8.280 nan 0.000 0.522 162 L N 5.151 126.308 121.223 -0.110 0.000 2.264 162 L HA 0.389 4.729 4.340 0.000 0.000 0.289 162 L C -1.765 174.884 176.870 -0.368 0.000 1.044 162 L CA -0.663 54.096 54.840 -0.136 0.000 0.807 162 L CB -0.016 42.009 42.059 -0.057 0.000 1.192 162 L HN 0.429 nan 8.230 nan 0.000 0.425 163 Y N 4.249 124.615 120.300 0.111 0.000 2.376 163 Y HA 0.313 4.863 4.550 0.000 0.000 0.326 163 Y C 1.107 177.062 175.900 0.091 0.000 0.970 163 Y CA -0.588 57.569 58.100 0.095 0.000 1.248 163 Y CB 1.398 39.913 38.460 0.092 0.000 1.117 163 Y HN 0.630 nan 8.280 nan 0.000 0.476 164 E N 2.175 122.480 120.200 0.175 0.000 2.147 164 E HA -0.247 4.103 4.350 0.000 0.000 0.199 164 E C 1.015 177.715 176.600 0.166 0.000 1.005 164 E CA 1.872 58.359 56.400 0.145 0.000 0.810 164 E CB 0.345 30.107 29.700 0.102 0.000 0.736 164 E HN 0.858 nan 8.360 nan 0.000 0.460 165 E N 0.622 120.928 120.200 0.177 0.000 2.110 165 E HA -0.164 4.186 4.350 0.000 0.000 0.193 165 E C 1.754 178.455 176.600 0.169 0.000 0.988 165 E CA 1.302 57.792 56.400 0.150 0.000 0.804 165 E CB -0.129 29.642 29.700 0.119 0.000 0.745 165 E HN 0.224 nan 8.360 nan 0.000 0.458 166 D N 0.082 120.602 120.400 0.199 0.000 2.097 166 D HA -0.076 4.564 4.640 0.000 0.000 0.197 166 D C 2.115 178.566 176.300 0.251 0.000 0.984 166 D CA 1.469 55.589 54.000 0.200 0.000 0.826 166 D CB -0.789 40.132 40.800 0.202 0.000 0.973 166 D HN 0.306 nan 8.370 nan 0.000 0.460 167 G N 0.618 109.567 108.800 0.248 0.000 2.440 167 G HA2 -0.308 3.652 3.960 0.000 0.000 0.218 167 G HA3 -0.308 3.652 3.960 0.000 0.000 0.218 167 G C 1.555 176.705 174.900 0.418 0.000 1.154 167 G CA 0.713 46.007 45.100 0.323 0.000 0.767 167 G HN 0.302 nan 8.290 nan 0.000 0.552 168 Q N -0.722 119.247 119.800 0.282 0.000 2.079 168 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 168 Q C 2.470 178.622 176.000 0.253 0.000 0.974 168 Q CA 0.976 56.926 55.803 0.244 0.000 0.840 168 Q CB -0.250 28.580 28.738 0.153 0.000 0.898 168 Q HN 0.422 nan 8.270 nan 0.000 0.430 169 L N 0.025 121.386 121.223 0.230 0.000 2.027 169 L HA -0.129 4.211 4.340 0.000 0.000 0.206 169 L C 2.002 179.025 176.870 0.256 0.000 1.074 169 L CA 1.587 56.543 54.840 0.194 0.000 0.745 169 L CB -0.680 41.477 42.059 0.164 0.000 0.898 169 L HN 0.140 nan 8.230 nan 0.000 0.433 170 F N -0.028 120.032 119.950 0.183 0.000 2.065 170 F HA -0.325 4.202 4.527 -0.001 0.000 0.298 170 F C 2.690 178.627 175.800 0.228 0.000 1.112 170 F CA 2.294 60.418 58.000 0.206 0.000 1.212 170 F CB -0.460 38.630 39.000 0.151 0.000 0.975 170 F HN 0.284 nan 8.300 nan 0.000 0.476 171 H N -0.855 118.450 119.070 0.391 0.000 2.353 171 H HA -0.192 4.365 4.556 0.001 0.000 0.300 171 H C 2.200 177.554 175.328 0.043 0.000 1.090 171 H CA 1.842 58.053 56.048 0.272 0.000 1.327 171 H CB -0.540 29.413 29.762 0.318 0.000 1.383 171 H HN 0.306 nan 8.280 nan 0.000 0.508 172 Q N 1.147 121.034 119.800 0.145 0.000 2.061 172 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 172 Q C 2.454 178.421 176.000 -0.054 0.000 0.984 172 Q CA 1.277 57.079 55.803 -0.002 0.000 0.846 172 Q CB -0.440 28.317 28.738 0.032 0.000 0.902 172 Q HN 0.437 nan 8.270 nan 0.000 0.421 173 L N -1.075 120.131 121.223 -0.029 0.000 2.156 173 L HA -0.120 4.220 4.340 0.000 0.000 0.208 173 L C 2.066 178.823 176.870 -0.188 0.000 1.095 173 L CA 1.053 55.829 54.840 -0.107 0.000 0.770 173 L CB -0.411 41.572 42.059 -0.127 0.000 0.914 173 L HN 0.357 nan 8.230 nan 0.000 0.439 174 H N -0.308 118.670 119.070 -0.154 0.000 2.395 174 H HA -0.130 4.426 4.556 0.000 0.000 0.299 174 H C 2.242 177.545 175.328 -0.042 0.000 1.070 174 H CA 1.277 57.278 56.048 -0.079 0.000 1.356 174 H CB 0.091 29.809 29.762 -0.073 0.000 1.401 174 H HN 0.141 nan 8.280 nan 0.000 0.524 175 K N 0.602 120.912 120.400 -0.150 0.000 2.044 175 K HA -0.202 4.118 4.320 0.000 0.000 0.210 175 K C 1.272 177.786 176.600 -0.142 0.000 1.049 175 K CA 2.028 58.069 56.287 -0.410 0.000 0.927 175 K CB 0.011 31.964 32.500 -0.911 0.000 0.713 175 K HN 0.202 nan 8.250 nan 0.000 0.443 176 D N 0.243 120.573 120.400 -0.118 0.000 2.123 176 D HA -0.146 4.494 4.640 0.000 0.000 0.196 176 D C 1.798 178.080 176.300 -0.030 0.000 0.992 176 D CA 1.403 55.362 54.000 -0.068 0.000 0.833 176 D CB -0.284 40.476 40.800 -0.067 0.000 0.954 176 D HN 0.398 nan 8.370 nan 0.000 0.455 177 A N 0.597 123.401 122.820 -0.027 0.000 1.877 177 A HA -0.135 4.185 4.320 0.000 0.000 0.216 177 A C 2.401 180.055 177.584 0.117 0.000 1.186 177 A CA 1.042 53.092 52.037 0.023 0.000 0.620 177 A CB -0.831 18.156 19.000 -0.023 0.000 0.822 177 A HN 0.224 nan 8.150 nan 0.000 0.443 178 L N -0.626 120.667 121.223 0.117 0.000 2.141 178 L HA -0.148 4.192 4.340 0.000 0.000 0.209 178 L C 1.779 178.727 176.870 0.130 0.000 1.094 178 L CA 1.134 56.063 54.840 0.149 0.000 0.763 178 L CB -0.556 41.609 42.059 0.176 0.000 0.908 178 L HN 0.267 nan 8.230 nan 0.000 0.437 179 D N 0.307 120.748 120.400 0.069 0.000 2.264 179 D HA -0.138 4.502 4.640 0.000 0.000 0.208 179 D C 2.011 178.306 176.300 -0.007 0.000 0.966 179 D CA 0.865 54.881 54.000 0.027 0.000 0.864 179 D CB -0.019 40.779 40.800 -0.004 0.000 0.933 179 D HN 0.261 nan 8.370 nan 0.000 0.499 180 K N -0.350 120.038 120.400 -0.021 0.000 2.360 180 K HA -0.112 4.208 4.320 0.000 0.000 0.201 180 K C 1.494 177.848 176.600 -0.409 0.000 1.046 180 K CA 0.867 57.041 56.287 -0.188 0.000 0.945 180 K CB 0.093 32.463 32.500 -0.217 0.000 0.750 180 K HN 0.433 nan 8.250 nan 0.000 0.464 181 H N -0.472 118.587 119.070 -0.018 0.000 2.426 181 H HA 0.079 4.635 4.556 -0.000 0.000 0.286 181 H C 0.104 175.424 175.328 -0.013 0.000 0.990 181 H CA 0.635 56.675 56.048 -0.014 0.000 1.237 181 H CB 0.823 30.577 29.762 -0.013 0.000 1.466 181 H HN 0.259 nan 8.280 nan 0.000 0.525 182 D N -0.204 120.253 120.400 0.095 0.000 2.722 182 D HA -0.061 4.579 4.640 0.000 0.000 0.231 182 D C 0.475 176.780 176.300 0.008 0.000 1.218 182 D CA 0.055 54.072 54.000 0.029 0.000 0.753 182 D CB 0.871 41.685 40.800 0.023 0.000 1.471 182 D HN 0.098 nan 8.370 nan 0.000 0.455 183 T N -1.708 112.850 114.554 0.006 0.000 3.072 183 T HA 0.132 4.482 4.350 0.000 0.000 0.266 183 T C 1.813 176.518 174.700 0.008 0.000 1.127 183 T CA 1.056 63.167 62.100 0.017 0.000 1.107 183 T CB -0.157 68.721 68.868 0.017 0.000 0.910 183 T HN 0.557 nan 8.240 nan 0.000 0.513 184 A N 1.179 123.983 122.820 -0.028 0.000 2.066 184 A HA 0.287 4.607 4.320 0.000 0.000 0.218 184 A C 2.265 179.748 177.584 -0.169 0.000 1.157 184 A CA 0.558 52.555 52.037 -0.067 0.000 0.670 184 A CB -0.672 18.291 19.000 -0.061 0.000 0.804 184 A HN 0.545 nan 8.150 nan 0.000 0.453 185 L N -2.191 118.894 121.223 -0.230 0.000 2.044 185 L HA -0.149 4.191 4.340 0.000 0.000 0.205 185 L C 2.543 179.118 176.870 -0.492 0.000 1.075 185 L CA 1.673 56.160 54.840 -0.588 0.000 0.747 185 L CB -0.675 41.062 42.059 -0.536 0.000 0.903 185 L HN 0.577 nan 8.230 nan 0.000 0.435 186 Y N 1.685 121.862 120.300 -0.205 0.000 2.097 186 Y HA -0.178 4.372 4.550 0.000 0.000 0.282 186 Y C -0.481 175.429 175.900 0.016 0.000 1.152 186 Y CA 1.640 59.730 58.100 -0.017 0.000 1.136 186 Y CB -1.577 36.919 38.460 0.059 0.000 0.975 186 Y HN 0.092 nan 8.280 nan 0.000 0.498 187 P HA -0.193 nan 4.420 nan 0.000 0.217 187 P C 1.419 178.614 177.300 -0.176 0.000 1.148 187 P CA 2.010 64.999 63.100 -0.185 0.000 0.828 187 P CB -0.146 31.530 31.700 -0.039 0.000 0.783 188 R N -1.208 119.180 120.500 -0.187 0.000 2.080 188 R HA 0.054 4.394 4.340 0.000 0.000 0.222 188 R C 2.016 178.388 176.300 0.120 0.000 1.107 188 R CA 1.031 57.074 56.100 -0.095 0.000 0.980 188 R CB -0.430 29.735 30.300 -0.225 0.000 0.879 188 R HN 0.235 nan 8.270 nan 0.000 0.439 189 F N 1.791 121.702 119.950 -0.064 0.000 2.743 189 F HA 0.038 4.565 4.527 0.000 0.000 0.297 189 F C 0.765 176.566 175.800 0.002 0.000 1.131 189 F CA -0.503 57.508 58.000 0.019 0.000 1.426 189 F CB 0.225 39.269 39.000 0.072 0.000 1.116 189 F HN -0.050 nan 8.300 nan 0.000 0.583 190 K N 2.338 122.726 120.400 -0.019 0.000 2.401 190 K HA 0.151 4.471 4.320 0.000 0.000 0.278 190 K C 0.109 176.752 176.600 0.071 0.000 1.018 190 K CA -0.249 56.001 56.287 -0.060 0.000 0.981 190 K CB 1.128 33.356 32.500 -0.454 0.000 0.933 190 K HN -0.011 nan 8.250 nan 0.000 0.477 208 I N 0.258 120.868 120.570 0.067 0.000 3.812 208 I HA 0.399 4.569 4.170 0.000 0.000 0.292 208 I C 1.809 178.073 176.117 0.245 0.000 1.206 208 I CA 0.950 62.333 61.300 0.139 0.000 1.370 208 I CB 0.431 38.483 38.000 0.088 0.000 1.328 208 I HN 1.240 nan 8.210 nan 0.000 0.453 209 G N 1.029 109.909 108.800 0.133 0.000 2.547 209 G HA2 0.009 3.969 3.960 0.000 0.000 0.271 209 G HA3 0.009 3.969 3.960 0.000 0.000 0.271 209 G C 0.292 175.283 174.900 0.152 0.000 1.209 209 G CA -0.045 45.148 45.100 0.154 0.000 0.959 209 G HN 0.914 nan 8.290 nan 0.000 0.563 210 G N -1.572 107.352 108.800 0.206 0.000 2.564 210 G HA2 0.595 4.555 3.960 0.000 0.000 0.139 210 G HA3 0.595 4.555 3.960 0.000 0.000 0.139 210 G C -0.639 174.351 174.900 0.151 0.000 1.147 210 G CA 0.313 45.431 45.100 0.031 0.000 1.031 210 G HN 2.273 nan 8.290 nan 0.000 0.482 211 I N -2.523 118.126 120.570 0.132 0.000 2.785 211 I HA 0.946 5.116 4.170 0.000 0.000 0.302 211 I C -1.296 174.941 176.117 0.201 0.000 1.069 211 I CA -1.282 60.155 61.300 0.229 0.000 1.045 211 I CB 2.448 40.653 38.000 0.340 0.000 1.236 211 I HN 0.652 nan 8.210 nan 0.000 0.429 212 F N 6.025 125.983 119.950 0.013 0.000 2.615 212 F HA 0.776 5.302 4.527 -0.001 0.000 0.312 212 F C -1.958 173.688 175.800 -0.258 0.000 1.119 212 F CA -0.916 56.972 58.000 -0.187 0.000 0.979 212 F CB 1.984 40.893 39.000 -0.153 0.000 1.266 212 F HN 0.603 nan 8.300 nan 0.000 0.444 213 F N 2.552 121.674 119.950 -1.380 0.000 2.645 213 F HA 0.841 5.368 4.527 -0.000 0.000 0.310 213 F C -1.723 173.402 175.800 -1.126 0.000 1.102 213 F CA -0.734 56.503 58.000 -1.271 0.000 0.952 213 F CB 1.744 39.648 39.000 -1.827 0.000 1.326 213 F HN 0.446 nan 8.300 nan 0.000 0.456 214 D N -0.050 120.092 120.400 -0.430 0.000 2.665 214 D HA 0.224 4.864 4.640 0.000 0.000 0.287 214 D C -1.070 175.247 176.300 0.030 0.000 1.266 214 D CA -0.052 53.829 54.000 -0.198 0.000 0.830 214 D CB 2.139 42.798 40.800 -0.235 0.000 1.356 214 D HN 0.793 nan 8.370 nan 0.000 0.437 215 D N 0.057 120.441 120.400 -0.027 0.000 2.737 215 D HA -0.299 4.341 4.640 0.000 0.000 0.233 215 D C -1.223 175.199 176.300 0.203 0.000 1.155 215 D CA 0.766 54.679 54.000 -0.145 0.000 0.667 215 D CB -1.452 39.131 40.800 -0.362 0.000 1.060 215 D HN 0.250 nan 8.370 nan 0.000 0.427 216 Y N 1.264 121.769 120.300 0.342 0.000 2.454 216 Y HA 0.390 4.940 4.550 -0.000 0.000 0.345 216 Y C -0.013 176.146 175.900 0.431 0.000 0.970 216 Y CA -0.782 57.527 58.100 0.348 0.000 1.204 216 Y CB 0.579 39.269 38.460 0.383 0.000 1.122 216 Y HN 0.094 nan 8.280 nan 0.000 0.514 217 D N 2.053 122.316 120.400 -0.228 0.000 2.837 217 D HA 0.061 4.701 4.640 0.000 0.000 0.340 217 D C 0.096 176.165 176.300 -0.385 0.000 1.451 217 D CA -0.111 53.621 54.000 -0.447 0.000 0.798 217 D CB -0.336 39.943 40.800 -0.870 0.000 1.169 217 D HN 0.654 nan 8.370 nan 0.000 0.449 218 E N 0.190 120.085 120.200 -0.509 0.000 2.474 218 E HA 0.179 4.529 4.350 0.000 0.000 0.194 218 E C 0.392 176.938 176.600 -0.090 0.000 1.041 218 E CA 0.271 56.520 56.400 -0.252 0.000 0.874 218 E CB 0.749 30.341 29.700 -0.180 0.000 0.914 218 E HN 0.222 nan 8.360 nan 0.000 0.498 219 R N 0.339 120.820 120.500 -0.031 0.000 2.885 219 R HA 0.156 4.496 4.340 0.000 0.000 0.260 219 R C -0.920 175.500 176.300 0.201 0.000 1.107 219 R CA -1.005 55.143 56.100 0.079 0.000 0.978 219 R CB 0.679 31.019 30.300 0.068 0.000 1.227 219 R HN -0.096 nan 8.270 nan 0.000 0.473 220 D N 2.567 123.052 120.400 0.142 0.000 2.531 220 D HA -0.021 4.619 4.640 0.000 0.000 0.239 220 D C -1.342 175.013 176.300 0.091 0.000 1.144 220 D CA -1.330 52.743 54.000 0.123 0.000 0.869 220 D CB 0.944 41.781 40.800 0.061 0.000 1.160 220 D HN 0.160 nan 8.370 nan 0.000 0.484 221 P HA -0.180 nan 4.420 nan 0.000 0.222 221 P C 1.155 178.385 177.300 -0.117 0.000 1.147 221 P CA 0.918 63.939 63.100 -0.132 0.000 0.790 221 P CB 0.389 31.699 31.700 -0.651 0.000 0.780 222 Q N 1.049 120.794 119.800 -0.092 0.000 2.124 222 Q HA -0.166 4.175 4.340 0.000 0.000 0.202 222 Q C 2.136 178.099 176.000 -0.061 0.000 0.977 222 Q CA 1.721 57.479 55.803 -0.075 0.000 0.850 222 Q CB -0.595 28.112 28.738 -0.052 0.000 0.901 222 Q HN 0.320 nan 8.270 nan 0.000 0.429 223 E N -0.403 119.778 120.200 -0.031 0.000 2.072 223 E HA -0.126 4.224 4.350 0.000 0.000 0.191 223 E C 1.976 178.514 176.600 -0.104 0.000 0.985 223 E CA 1.199 57.600 56.400 0.002 0.000 0.801 223 E CB -0.112 29.624 29.700 0.060 0.000 0.750 223 E HN 0.432 nan 8.360 nan 0.000 0.452 224 I N 1.097 121.562 120.570 -0.174 0.000 2.315 224 I HA -0.256 3.914 4.170 0.000 0.000 0.248 224 I C 2.370 178.152 176.117 -0.558 0.000 1.117 224 I CA 0.777 61.864 61.300 -0.355 0.000 1.404 224 I CB -0.204 37.543 38.000 -0.422 0.000 1.071 224 I HN 0.109 nan 8.210 nan 0.000 0.419 225 L N 0.706 121.646 121.223 -0.472 0.000 2.013 225 L HA -0.277 4.063 4.340 0.000 0.000 0.212 225 L C 2.661 179.436 176.870 -0.157 0.000 1.073 225 L CA 1.548 56.229 54.840 -0.264 0.000 0.753 225 L CB -0.473 41.522 42.059 -0.106 0.000 0.890 225 L HN 0.172 nan 8.230 nan 0.000 0.432 226 K N 0.079 120.412 120.400 -0.112 0.000 2.097 226 K HA -0.216 4.104 4.320 0.000 0.000 0.206 226 K C 2.094 178.624 176.600 -0.118 0.000 1.049 226 K CA 1.569 57.842 56.287 -0.024 0.000 0.933 226 K CB -0.262 32.305 32.500 0.112 0.000 0.717 226 K HN 0.157 nan 8.250 nan 0.000 0.442 227 M N -0.274 119.054 119.600 -0.453 0.000 2.117 227 M HA -0.174 4.306 4.480 0.000 0.000 0.262 227 M C 1.594 177.706 176.300 -0.313 0.000 1.065 227 M CA 1.646 56.516 55.300 -0.717 0.000 1.114 227 M CB -0.005 32.133 32.600 -0.771 0.000 1.361 227 M HN 0.045 nan 8.290 nan 0.000 0.408 228 V N 0.676 120.435 119.914 -0.257 0.000 2.261 228 V HA -0.296 3.824 4.120 0.000 0.000 0.246 228 V C 2.228 178.258 176.094 -0.107 0.000 1.047 228 V CA 2.402 64.573 62.300 -0.216 0.000 1.015 228 V CB -0.978 30.817 31.823 -0.047 0.000 0.642 228 V HN 0.597 nan 8.190 nan 0.000 0.446 229 E N 0.012 120.226 120.200 0.024 0.000 2.086 229 E HA -0.315 4.035 4.350 0.000 0.000 0.200 229 E C 1.869 178.511 176.600 0.069 0.000 1.012 229 E CA 1.920 58.377 56.400 0.095 0.000 0.812 229 E CB -0.124 29.596 29.700 0.033 0.000 0.743 229 E HN 0.592 nan 8.360 nan 0.000 0.453 230 D N -0.337 120.078 120.400 0.024 0.000 2.178 230 D HA -0.113 4.527 4.640 0.000 0.000 0.202 230 D C 1.986 178.276 176.300 -0.016 0.000 0.974 230 D CA 0.777 54.799 54.000 0.038 0.000 0.841 230 D CB -0.397 40.478 40.800 0.125 0.000 0.953 230 D HN 0.291 nan 8.370 nan 0.000 0.478 231 C N 0.005 119.255 119.300 -0.083 0.000 2.453 231 C HA -0.089 4.371 4.460 0.000 0.000 0.277 231 C C 2.560 177.485 174.990 -0.108 0.000 1.262 231 C CA 0.006 58.954 59.018 -0.116 0.000 1.718 231 C CB -1.320 26.326 27.740 -0.158 0.000 2.031 231 C HN 0.275 nan 8.230 nan 0.000 0.480 232 F N 1.343 121.149 119.950 -0.239 0.000 2.120 232 F HA -0.219 4.309 4.527 0.001 0.000 0.300 232 F C 2.119 177.941 175.800 0.036 0.000 1.095 232 F CA 1.866 59.829 58.000 -0.062 0.000 1.249 232 F CB -0.289 38.654 39.000 -0.096 0.000 0.995 232 F HN 0.261 nan 8.300 nan 0.000 0.480 233 D N -0.334 120.171 120.400 0.175 0.000 2.371 233 D HA -0.021 4.619 4.640 0.000 0.000 0.221 233 D C 2.006 178.315 176.300 0.015 0.000 0.986 233 D CA 0.838 54.897 54.000 0.097 0.000 0.899 233 D CB -0.243 40.587 40.800 0.050 0.000 0.902 233 D HN 0.260 nan 8.370 nan 0.000 0.530 234 A N -0.204 122.559 122.820 -0.095 0.000 2.067 234 A HA -0.066 4.254 4.320 0.000 0.000 0.217 234 A C 1.841 179.304 177.584 -0.201 0.000 1.156 234 A CA 0.281 52.126 52.037 -0.320 0.000 0.683 234 A CB -0.550 17.951 19.000 -0.832 0.000 0.808 234 A HN 0.218 nan 8.150 nan 0.000 0.455 235 F N 0.360 120.269 119.950 -0.068 0.000 2.039 235 F HA -0.099 4.428 4.527 -0.000 0.000 0.294 235 F C 1.813 177.731 175.800 0.196 0.000 1.130 235 F CA 1.470 59.551 58.000 0.134 0.000 1.189 235 F CB -0.255 38.887 39.000 0.237 0.000 0.983 235 F HN 0.128 nan 8.300 nan 0.000 0.471 236 L N 0.868 122.130 121.223 0.065 0.000 2.046 236 L HA -0.079 4.261 4.340 0.000 0.000 0.208 236 L C -0.446 176.394 176.870 -0.051 0.000 1.077 236 L CA 1.888 56.701 54.840 -0.044 0.000 0.747 236 L CB -2.790 39.340 42.059 0.119 0.000 0.896 236 L HN 0.098 nan 8.230 nan 0.000 0.432 237 P HA -0.110 nan 4.420 nan 0.000 0.218 237 P C 1.880 179.174 177.300 -0.011 0.000 1.148 237 P CA 1.712 64.805 63.100 -0.013 0.000 0.822 237 P CB 0.006 31.696 31.700 -0.016 0.000 0.784 238 S N -2.176 113.516 115.700 -0.015 0.000 2.356 238 S HA -0.143 4.327 4.470 0.000 0.000 0.219 238 S C 2.121 176.797 174.600 0.127 0.000 1.036 238 S CA 0.527 58.778 58.200 0.084 0.000 0.965 238 S CB -1.698 61.581 63.200 0.132 0.000 0.864 238 S HN 0.018 nan 8.310 nan 0.000 0.471 239 Y N 2.402 122.616 120.300 -0.142 0.000 2.220 239 Y HA 0.223 4.773 4.550 -0.000 0.000 0.291 239 Y C 2.044 177.908 175.900 -0.061 0.000 1.129 239 Y CA 0.847 58.853 58.100 -0.156 0.000 1.161 239 Y CB -0.434 37.643 38.460 -0.639 0.000 0.997 239 Y HN 0.184 nan 8.280 nan 0.000 0.522 240 L N -1.234 119.943 121.223 -0.077 0.000 2.093 240 L HA -0.212 4.128 4.340 0.000 0.000 0.208 240 L C 2.245 179.072 176.870 -0.071 0.000 1.085 240 L CA 1.660 56.469 54.840 -0.050 0.000 0.755 240 L CB -0.877 41.198 42.059 0.027 0.000 0.904 240 L HN 0.167 nan 8.230 nan 0.000 0.435 241 T N 0.317 114.844 114.554 -0.045 0.000 2.708 241 T HA -0.153 4.197 4.350 0.000 0.000 0.266 241 T C 1.923 176.590 174.700 -0.056 0.000 1.037 241 T CA 1.401 63.482 62.100 -0.032 0.000 1.146 241 T CB -0.162 68.705 68.868 -0.001 0.000 0.865 241 T HN 0.177 nan 8.240 nan 0.000 0.435 242 I N 0.706 121.241 120.570 -0.060 0.000 2.179 242 I HA -0.146 4.024 4.170 0.000 0.000 0.242 242 I C 2.472 178.499 176.117 -0.150 0.000 1.088 242 I CA 0.943 62.201 61.300 -0.069 0.000 1.357 242 I CB -0.401 37.601 38.000 0.003 0.000 1.051 242 I HN 0.082 nan 8.210 nan 0.000 0.409 243 V N 0.767 120.517 119.914 -0.273 0.000 2.343 243 V HA -0.272 3.848 4.120 0.000 0.000 0.247 243 V C 2.442 178.435 176.094 -0.168 0.000 1.051 243 V CA 1.695 63.836 62.300 -0.265 0.000 1.036 243 V CB -0.712 30.894 31.823 -0.362 0.000 0.654 243 V HN 0.364 nan 8.190 nan 0.000 0.451 244 K N 0.544 120.866 120.400 -0.131 0.000 2.074 244 K HA -0.219 4.101 4.320 0.000 0.000 0.209 244 K C 2.160 178.704 176.600 -0.092 0.000 1.048 244 K CA 1.931 58.162 56.287 -0.094 0.000 0.926 244 K CB -0.283 32.179 32.500 -0.064 0.000 0.713 244 K HN 0.566 nan 8.250 nan 0.000 0.444 245 R N -0.026 120.414 120.500 -0.099 0.000 2.313 245 R HA 0.071 4.411 4.340 0.000 0.000 0.199 245 R C 1.232 177.442 176.300 -0.149 0.000 0.958 245 R CA 0.531 56.563 56.100 -0.112 0.000 1.047 245 R CB 0.254 30.490 30.300 -0.106 0.000 0.955 245 R HN -0.023 nan 8.270 nan 0.000 0.481 246 R N 1.162 121.586 120.500 -0.126 0.000 2.412 246 R HA 0.069 4.409 4.340 0.000 0.000 0.212 246 R C 1.711 177.989 176.300 -0.037 0.000 0.878 246 R CA 0.883 56.922 56.100 -0.101 0.000 1.022 246 R CB -0.015 30.261 30.300 -0.041 0.000 1.265 246 R HN 0.367 nan 8.270 nan 0.000 0.620 247 K N 0.619 120.982 120.400 -0.061 0.000 2.283 247 K HA -0.029 4.291 4.320 0.000 0.000 0.202 247 K C 0.175 176.781 176.600 0.010 0.000 1.048 247 K CA 1.481 57.740 56.287 -0.047 0.000 0.948 247 K CB 0.141 32.563 32.500 -0.129 0.000 0.742 247 K HN -0.091 nan 8.250 nan 0.000 0.458 248 D N 0.734 121.127 120.400 -0.012 0.000 2.402 248 D HA 0.141 4.781 4.640 0.000 0.000 0.216 248 D C 0.012 176.313 176.300 0.002 0.000 1.128 248 D CA 0.035 54.039 54.000 0.007 0.000 0.833 248 D CB 0.239 41.026 40.800 -0.021 0.000 0.971 248 D HN 0.261 nan 8.370 nan 0.000 0.503 249 M N 1.512 121.100 119.600 -0.021 0.000 2.228 249 M HA 0.181 4.661 4.480 0.000 0.000 0.351 249 M C -2.269 174.058 176.300 0.045 0.000 1.233 249 M CA -1.227 54.001 55.300 -0.121 0.000 1.129 249 M CB 0.400 32.731 32.600 -0.450 0.000 1.604 249 M HN -0.357 nan 8.290 nan 0.000 0.457 250 P HA 0.111 nan 4.420 nan 0.000 0.268 250 P C -1.726 175.751 177.300 0.296 0.000 1.205 250 P CA 0.214 63.367 63.100 0.089 0.000 0.771 250 P CB 0.258 31.968 31.700 0.016 0.000 0.858 251 Y N -1.474 118.924 120.300 0.163 0.000 2.624 251 Y HA 0.682 5.233 4.550 0.000 0.000 0.334 251 Y C -0.641 175.344 175.900 0.142 0.000 1.155 251 Y CA -1.204 57.032 58.100 0.225 0.000 1.046 251 Y CB 0.626 39.273 38.460 0.312 0.000 1.316 251 Y HN 0.407 nan 8.280 nan 0.000 0.457 252 T N -1.507 113.159 114.554 0.186 0.000 2.944 252 T HA 0.375 4.725 4.350 0.000 0.000 0.284 252 T C 0.547 175.358 174.700 0.185 0.000 1.010 252 T CA -0.770 61.370 62.100 0.066 0.000 1.025 252 T CB 2.013 70.933 68.868 0.086 0.000 1.079 252 T HN 0.858 nan 8.240 nan 0.000 0.516 253 K N 0.393 120.849 120.400 0.094 0.000 2.074 253 K HA -0.177 4.143 4.320 0.000 0.000 0.209 253 K C 2.143 178.838 176.600 0.159 0.000 1.048 253 K CA 2.043 58.413 56.287 0.140 0.000 0.926 253 K CB -0.164 32.381 32.500 0.075 0.000 0.713 253 K HN 0.717 nan 8.250 nan 0.000 0.444 254 E N 0.362 120.644 120.200 0.137 0.000 2.106 254 E HA -0.171 4.179 4.350 0.000 0.000 0.192 254 E C 1.724 178.444 176.600 0.200 0.000 0.984 254 E CA 1.212 57.697 56.400 0.143 0.000 0.806 254 E CB 0.031 29.794 29.700 0.105 0.000 0.750 254 E HN 0.338 nan 8.360 nan 0.000 0.458 255 E N 0.651 120.993 120.200 0.237 0.000 2.077 255 E HA -0.248 4.102 4.350 0.000 0.000 0.193 255 E C 2.163 178.865 176.600 0.170 0.000 0.989 255 E CA 1.101 57.667 56.400 0.275 0.000 0.800 255 E CB -0.075 29.847 29.700 0.371 0.000 0.746 255 E HN 0.281 nan 8.360 nan 0.000 0.452 256 Q N 0.892 120.805 119.800 0.189 0.000 2.124 256 Q HA -0.239 4.101 4.340 0.000 0.000 0.202 256 Q C 2.033 178.048 176.000 0.025 0.000 0.977 256 Q CA 1.425 57.262 55.803 0.057 0.000 0.850 256 Q CB 0.101 28.936 28.738 0.162 0.000 0.901 256 Q HN 0.311 nan 8.270 nan 0.000 0.429 257 Q N -0.450 119.405 119.800 0.092 0.000 2.119 257 Q HA -0.162 4.179 4.340 0.000 0.000 0.201 257 Q C 1.748 177.804 176.000 0.094 0.000 0.972 257 Q CA 1.439 57.288 55.803 0.076 0.000 0.847 257 Q CB -0.357 28.442 28.738 0.102 0.000 0.903 257 Q HN 0.586 nan 8.270 nan 0.000 0.433 258 W N 1.285 122.567 121.300 -0.029 0.000 2.379 258 W HA -0.210 4.450 4.660 -0.000 0.000 0.307 258 W C 1.433 177.899 176.519 -0.089 0.000 1.200 258 W CA 0.921 58.239 57.345 -0.045 0.000 1.297 258 W CB 0.120 29.562 29.460 -0.030 0.000 1.140 258 W HN 0.162 nan 8.180 nan 0.000 0.507 259 Q N 0.762 120.310 119.800 -0.420 0.000 2.124 259 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 259 Q C 2.470 178.192 176.000 -0.462 0.000 0.977 259 Q CA 1.938 57.380 55.803 -0.601 0.000 0.850 259 Q CB -1.156 27.280 28.738 -0.503 0.000 0.901 259 Q HN 0.436 nan 8.270 nan 0.000 0.429 260 A N 0.918 123.562 122.820 -0.294 0.000 1.908 260 A HA -0.168 4.152 4.320 0.000 0.000 0.218 260 A C 2.195 179.640 177.584 -0.232 0.000 1.181 260 A CA 1.222 53.131 52.037 -0.214 0.000 0.627 260 A CB -0.695 18.231 19.000 -0.124 0.000 0.818 260 A HN 0.315 nan 8.150 nan 0.000 0.445 261 I N -1.183 119.236 120.570 -0.250 0.000 2.226 261 I HA -0.251 3.919 4.170 0.000 0.000 0.245 261 I C 2.752 178.630 176.117 -0.398 0.000 1.100 261 I CA 1.723 62.884 61.300 -0.232 0.000 1.374 261 I CB -0.279 37.681 38.000 -0.067 0.000 1.057 261 I HN 0.377 nan 8.210 nan 0.000 0.413 262 R N 0.699 120.745 120.500 -0.755 0.000 2.075 262 R HA -0.099 4.241 4.340 0.000 0.000 0.232 262 R C 2.293 178.362 176.300 -0.386 0.000 1.126 262 R CA 1.215 56.867 56.100 -0.746 0.000 0.963 262 R CB 0.055 29.695 30.300 -1.100 0.000 0.858 262 R HN 0.220 nan 8.270 nan 0.000 0.435 263 R N -0.490 119.806 120.500 -0.338 0.000 2.223 263 R HA 0.163 4.503 4.340 0.000 0.000 0.198 263 R C 0.276 176.482 176.300 -0.156 0.000 0.984 263 R CA 0.810 56.782 56.100 -0.214 0.000 1.018 263 R CB 0.801 30.982 30.300 -0.198 0.000 0.945 263 R HN 0.413 nan 8.270 nan 0.000 0.479 264 G N 0.579 109.279 108.800 -0.165 0.000 2.712 264 G HA2 0.183 4.143 3.960 0.000 0.000 0.686 264 G HA3 0.183 4.143 3.960 0.000 0.000 0.686 264 G C -0.184 174.644 174.900 -0.120 0.000 1.181 264 G CA 0.069 45.098 45.100 -0.119 0.000 0.762 264 G HN 0.526 nan 8.290 nan 0.000 0.641 265 R N 0.000 120.441 120.500 -0.098 0.000 2.786 265 R HA 0.000 4.340 4.340 0.000 0.000 0.208 265 R CA 0.000 56.043 56.100 -0.095 0.000 0.921 265 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 265 R HN 0.000 nan 8.270 nan 0.000 0.535