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 3h1s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFELPKLPY AVDALESTIS KETIEYHYGK HHQTYVTNLN NLVEGTEHDG DATA SEQUENCE RNLEEIVKTS NGGIFNNAAQ VFNHTFYWNC LTPNKTEASS QLKAALIETF DATA SEQUENCE GSVENFKEQF SKAAIATFGS GWAWLVKNTE GKLEIVTTSN AGCPLTENKK DATA SEQUENCE PLLTFDVWEH AYYIDYRNAR PKYVEALWDI VNWQFVSEQF AD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.173 176.300 -0.212 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 1 M CB 0.000 32.537 32.600 -0.105 0.000 1.302 2 K N 0.548 120.819 120.400 -0.215 0.000 2.318 2 K HA 0.681 5.001 4.320 -0.001 0.000 0.249 2 K C -1.786 174.655 176.600 -0.265 0.000 0.942 2 K CA -0.542 55.626 56.287 -0.200 0.000 0.808 2 K CB 2.401 34.863 32.500 -0.063 0.000 1.189 2 K HN 0.238 nan 8.250 nan 0.000 0.428 3 F N 1.419 121.386 119.950 0.028 0.000 2.399 3 F HA 0.211 4.738 4.527 -0.000 0.000 0.342 3 F C 0.952 176.758 175.800 0.010 0.000 1.106 3 F CA -0.030 57.988 58.000 0.031 0.000 1.196 3 F CB 0.823 39.851 39.000 0.047 0.000 1.163 3 F HN 0.441 nan 8.300 nan 0.000 0.547 4 E N 1.410 121.727 120.200 0.195 0.000 2.299 4 E HA 0.445 4.794 4.350 -0.001 0.000 0.265 4 E C -1.510 175.113 176.600 0.039 0.000 0.911 4 E CA -1.303 55.144 56.400 0.078 0.000 0.789 4 E CB 1.979 31.701 29.700 0.036 0.000 1.246 4 E HN 0.495 nan 8.360 nan 0.000 0.427 5 L N 4.480 125.666 121.223 -0.061 0.000 2.418 5 L HA 0.258 4.597 4.340 -0.001 0.000 0.274 5 L C -2.161 174.678 176.870 -0.053 0.000 1.135 5 L CA -1.007 53.725 54.840 -0.181 0.000 0.870 5 L CB 0.352 42.216 42.059 -0.326 0.000 1.154 5 L HN 0.375 nan 8.230 nan 0.000 0.462 6 P HA 0.092 nan 4.420 nan 0.000 0.272 6 P C -1.090 176.262 177.300 0.087 0.000 1.223 6 P CA -0.394 62.750 63.100 0.073 0.000 0.784 6 P CB 0.548 32.323 31.700 0.124 0.000 0.923 7 K N 1.229 121.639 120.400 0.016 0.000 2.382 7 K HA 0.116 4.436 4.320 -0.001 0.000 0.275 7 K C 0.369 176.832 176.600 -0.229 0.000 1.009 7 K CA -0.562 55.697 56.287 -0.047 0.000 0.970 7 K CB 0.107 32.567 32.500 -0.067 0.000 0.934 7 K HN 0.347 nan 8.250 nan 0.000 0.479 8 L N 5.136 126.060 121.223 -0.500 0.000 2.485 8 L HA 0.070 4.410 4.340 -0.001 0.000 0.275 8 L C -1.825 174.607 176.870 -0.731 0.000 1.207 8 L CA -0.891 53.404 54.840 -0.909 0.000 0.855 8 L CB 0.600 41.852 42.059 -1.345 0.000 1.114 8 L HN 0.507 nan 8.230 nan 0.000 0.485 9 P HA 0.079 nan 4.420 nan 0.000 0.245 9 P C -1.741 175.266 177.300 -0.488 0.000 1.212 9 P CA 0.593 63.328 63.100 -0.608 0.000 0.774 9 P CB -0.061 31.362 31.700 -0.462 0.000 0.999 10 Y N -3.849 116.339 120.300 -0.186 0.000 2.725 10 Y HA 0.722 5.272 4.550 -0.001 0.000 0.333 10 Y C -0.257 175.538 175.900 -0.175 0.000 1.242 10 Y CA -2.908 55.104 58.100 -0.148 0.000 1.059 10 Y CB 0.011 38.397 38.460 -0.123 0.000 1.306 10 Y HN -0.246 nan 8.280 nan 0.000 0.454 11 A N 0.717 123.594 122.820 0.095 0.000 2.448 11 A HA 0.412 4.731 4.320 -0.001 0.000 0.239 11 A C 1.288 178.896 177.584 0.041 0.000 1.080 11 A CA 0.087 52.135 52.037 0.019 0.000 0.779 11 A CB -0.045 18.964 19.000 0.016 0.000 1.026 11 A HN 1.528 nan 8.150 nan 0.000 0.499 12 V N -1.175 118.726 119.914 -0.022 0.000 2.867 12 V HA -0.112 4.007 4.120 -0.001 0.000 0.260 12 V C 0.939 177.041 176.094 0.014 0.000 1.099 12 V CA 2.205 64.490 62.300 -0.024 0.000 1.122 12 V CB -0.996 30.807 31.823 -0.034 0.000 0.708 12 V HN 0.866 nan 8.190 nan 0.000 0.490 13 D N 0.002 120.409 120.400 0.012 0.000 2.431 13 D HA 0.338 4.978 4.640 -0.001 0.000 0.213 13 D C 1.615 177.908 176.300 -0.012 0.000 1.130 13 D CA 0.570 54.574 54.000 0.006 0.000 0.834 13 D CB 0.420 41.223 40.800 0.005 0.000 0.985 13 D HN 0.449 nan 8.370 nan 0.000 0.504 14 A N 0.554 123.362 122.820 -0.020 0.000 2.015 14 A HA 0.029 4.348 4.320 -0.001 0.000 0.219 14 A C 1.956 179.452 177.584 -0.147 0.000 1.163 14 A CA 0.688 52.683 52.037 -0.070 0.000 0.646 14 A CB -0.507 18.460 19.000 -0.055 0.000 0.806 14 A HN 0.343 nan 8.150 nan 0.000 0.448 15 L N -0.010 121.120 121.223 -0.155 0.000 2.607 15 L HA 0.114 4.454 4.340 -0.001 0.000 0.228 15 L C -0.042 176.800 176.870 -0.047 0.000 1.123 15 L CA -0.283 54.463 54.840 -0.156 0.000 0.890 15 L CB -0.176 41.776 42.059 -0.179 0.000 1.103 15 L HN 0.387 nan 8.230 nan 0.000 0.468 16 E N 0.160 120.347 120.200 -0.022 0.000 2.392 16 E HA -0.035 4.314 4.350 -0.001 0.000 0.264 16 E C 0.650 177.248 176.600 -0.002 0.000 1.024 16 E CA -0.039 56.363 56.400 0.003 0.000 0.903 16 E CB 1.473 31.175 29.700 0.004 0.000 0.963 16 E HN -0.071 nan 8.360 nan 0.000 0.432 17 S N 1.927 117.635 115.700 0.013 0.000 2.548 17 S HA -0.040 4.429 4.470 -0.001 0.000 0.215 17 S C 1.388 176.023 174.600 0.058 0.000 0.976 17 S CA 0.476 58.690 58.200 0.023 0.000 0.908 17 S CB 0.142 63.355 63.200 0.022 0.000 0.781 17 S HN 0.496 nan 8.310 nan 0.000 0.519 18 T N 1.831 116.428 114.554 0.072 0.000 2.737 18 T HA 0.187 4.536 4.350 -0.001 0.000 0.265 18 T C 0.575 175.415 174.700 0.233 0.000 1.038 18 T CA 0.955 63.142 62.100 0.145 0.000 1.144 18 T CB -0.060 68.843 68.868 0.058 0.000 0.866 18 T HN 0.346 nan 8.240 nan 0.000 0.434 19 I N 1.375 122.041 120.570 0.160 0.000 2.499 19 I HA 0.298 4.468 4.170 -0.001 0.000 0.288 19 I C -0.061 176.137 176.117 0.135 0.000 1.048 19 I CA -0.899 60.529 61.300 0.214 0.000 1.062 19 I CB 2.186 40.351 38.000 0.274 0.000 1.238 19 I HN 0.110 nan 8.210 nan 0.000 0.426 20 S N 4.911 120.686 115.700 0.125 0.000 2.592 20 S HA 0.221 4.690 4.470 -0.001 0.000 0.271 20 S C 1.097 175.761 174.600 0.106 0.000 1.326 20 S CA -0.509 57.740 58.200 0.082 0.000 1.024 20 S CB 1.665 64.896 63.200 0.052 0.000 0.921 20 S HN 0.813 nan 8.310 nan 0.000 0.527 21 K N 1.211 121.655 120.400 0.073 0.000 2.077 21 K HA -0.280 4.039 4.320 -0.001 0.000 0.213 21 K C 2.043 178.705 176.600 0.104 0.000 1.051 21 K CA 2.188 58.517 56.287 0.069 0.000 0.929 21 K CB -0.390 32.135 32.500 0.041 0.000 0.715 21 K HN 0.876 nan 8.250 nan 0.000 0.451 22 E N -0.600 119.674 120.200 0.123 0.000 2.077 22 E HA -0.169 4.181 4.350 -0.001 0.000 0.193 22 E C 1.673 178.453 176.600 0.300 0.000 0.989 22 E CA 1.784 58.301 56.400 0.196 0.000 0.800 22 E CB -0.003 29.811 29.700 0.190 0.000 0.746 22 E HN 0.367 nan 8.360 nan 0.000 0.452 23 T N 1.621 116.330 114.554 0.258 0.000 2.684 23 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 23 T C 1.839 176.784 174.700 0.409 0.000 1.036 23 T CA 1.196 63.494 62.100 0.330 0.000 1.148 23 T CB -0.097 68.948 68.868 0.294 0.000 0.863 23 T HN 0.165 nan 8.240 nan 0.000 0.436 24 I N 1.451 122.205 120.570 0.307 0.000 2.163 24 I HA -0.161 4.009 4.170 -0.001 0.000 0.243 24 I C 2.600 178.843 176.117 0.210 0.000 1.085 24 I CA 1.441 62.880 61.300 0.231 0.000 1.347 24 I CB -1.265 36.775 38.000 0.068 0.000 1.044 24 I HN 0.457 nan 8.210 nan 0.000 0.408 25 E N 0.489 120.775 120.200 0.143 0.000 2.086 25 E HA -0.278 4.072 4.350 -0.001 0.000 0.200 25 E C 2.346 178.943 176.600 -0.006 0.000 1.012 25 E CA 1.941 58.354 56.400 0.022 0.000 0.812 25 E CB -0.197 29.453 29.700 -0.083 0.000 0.743 25 E HN 0.494 nan 8.360 nan 0.000 0.453 26 Y N -0.716 119.689 120.300 0.175 0.000 2.201 26 Y HA -0.076 4.474 4.550 -0.000 0.000 0.292 26 Y C 2.515 178.631 175.900 0.360 0.000 1.119 26 Y CA 1.726 59.944 58.100 0.196 0.000 1.127 26 Y CB -0.658 37.914 38.460 0.188 0.000 1.019 26 Y HN 0.237 nan 8.280 nan 0.000 0.514 27 H N -1.691 117.665 119.070 0.475 0.000 2.293 27 H HA -0.274 4.282 4.556 -0.000 0.000 0.300 27 H C 2.087 177.758 175.328 0.571 0.000 1.082 27 H CA 1.795 58.129 56.048 0.477 0.000 1.308 27 H CB -0.249 29.877 29.762 0.606 0.000 1.375 27 H HN 0.375 nan 8.280 nan 0.000 0.495 28 Y N 0.438 120.986 120.300 0.415 0.000 2.153 28 Y HA -0.004 4.545 4.550 -0.001 0.000 0.289 28 Y C 2.579 178.534 175.900 0.092 0.000 1.127 28 Y CA 1.640 59.848 58.100 0.180 0.000 1.131 28 Y CB -0.643 37.567 38.460 -0.418 0.000 0.995 28 Y HN 0.189 nan 8.280 nan 0.000 0.505 29 G N -0.518 108.251 108.800 -0.051 0.000 2.511 29 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.217 29 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.217 29 G C 1.451 176.234 174.900 -0.194 0.000 1.133 29 G CA 0.634 45.596 45.100 -0.229 0.000 0.792 29 G HN 0.389 nan 8.290 nan 0.000 0.539 30 K N -1.211 119.134 120.400 -0.092 0.000 2.309 30 K HA 0.205 4.525 4.320 -0.001 0.000 0.210 30 K C 2.047 178.530 176.600 -0.194 0.000 1.114 30 K CA -0.190 56.006 56.287 -0.150 0.000 0.912 30 K CB -0.090 32.325 32.500 -0.140 0.000 1.198 30 K HN 0.126 nan 8.250 nan 0.000 0.471 31 H N 0.215 119.199 119.070 -0.144 0.000 2.299 31 H HA -0.103 4.452 4.556 -0.001 0.000 0.302 31 H C 2.243 177.366 175.328 -0.343 0.000 1.078 31 H CA 1.715 57.554 56.048 -0.348 0.000 1.323 31 H CB 0.009 29.530 29.762 -0.402 0.000 1.381 31 H HN 0.219 nan 8.280 nan 0.000 0.498 32 H N 1.233 120.257 119.070 -0.076 0.000 2.357 32 H HA -0.109 4.446 4.556 -0.000 0.000 0.301 32 H C 2.339 177.622 175.328 -0.075 0.000 1.082 32 H CA 1.861 57.893 56.048 -0.026 0.000 1.342 32 H CB 0.013 29.859 29.762 0.141 0.000 1.389 32 H HN 0.234 nan 8.280 nan 0.000 0.511 33 Q N -0.080 119.646 119.800 -0.124 0.000 2.084 33 Q HA -0.103 4.237 4.340 -0.001 0.000 0.202 33 Q C 2.206 178.126 176.000 -0.133 0.000 0.978 33 Q CA 2.452 58.136 55.803 -0.200 0.000 0.844 33 Q CB -0.577 28.012 28.738 -0.247 0.000 0.898 33 Q HN 0.440 nan 8.270 nan 0.000 0.426 34 T N -0.019 114.419 114.554 -0.194 0.000 2.720 34 T HA -0.157 4.193 4.350 -0.001 0.000 0.268 34 T C 1.179 175.792 174.700 -0.145 0.000 1.037 34 T CA 1.568 63.536 62.100 -0.221 0.000 1.144 34 T CB -0.469 68.186 68.868 -0.355 0.000 0.864 34 T HN 0.339 nan 8.240 nan 0.000 0.444 35 Y N 1.116 121.401 120.300 -0.026 0.000 2.181 35 Y HA -0.095 4.455 4.550 -0.001 0.000 0.288 35 Y C 2.611 178.514 175.900 0.005 0.000 1.146 35 Y CA -0.008 58.090 58.100 -0.003 0.000 1.164 35 Y CB -1.232 37.234 38.460 0.011 0.000 0.982 35 Y HN 0.011 nan 8.280 nan 0.000 0.515 36 V N -0.668 119.337 119.914 0.151 0.000 2.255 36 V HA -0.326 3.794 4.120 -0.001 0.000 0.247 36 V C 2.233 178.372 176.094 0.075 0.000 1.051 36 V CA 2.466 64.819 62.300 0.089 0.000 1.018 36 V CB -1.208 30.628 31.823 0.023 0.000 0.641 36 V HN 0.434 nan 8.190 nan 0.000 0.445 37 T N 0.431 115.002 114.554 0.028 0.000 2.708 37 T HA -0.180 4.170 4.350 -0.001 0.000 0.266 37 T C 1.823 176.549 174.700 0.042 0.000 1.037 37 T CA 1.750 63.862 62.100 0.021 0.000 1.146 37 T CB -0.418 68.438 68.868 -0.020 0.000 0.865 37 T HN 0.442 nan 8.240 nan 0.000 0.435 38 N N 1.281 120.007 118.700 0.044 0.000 2.120 38 N HA -0.034 4.705 4.740 -0.001 0.000 0.188 38 N C 1.751 177.310 175.510 0.081 0.000 1.024 38 N CA 0.619 53.705 53.050 0.060 0.000 0.852 38 N CB -0.759 37.771 38.487 0.072 0.000 1.003 38 N HN 0.222 nan 8.380 nan 0.000 0.424 39 L N 1.756 123.034 121.223 0.091 0.000 1.989 39 L HA -0.125 4.215 4.340 -0.001 0.000 0.211 39 L C 1.600 178.556 176.870 0.142 0.000 1.071 39 L CA 1.765 56.656 54.840 0.085 0.000 0.749 39 L CB -0.912 41.162 42.059 0.025 0.000 0.890 39 L HN 0.085 nan 8.230 nan 0.000 0.431 40 N N 0.225 119.026 118.700 0.168 0.000 2.069 40 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 40 N C 1.635 177.212 175.510 0.111 0.000 1.031 40 N CA 1.582 54.734 53.050 0.169 0.000 0.852 40 N CB -0.698 37.870 38.487 0.134 0.000 1.018 40 N HN 0.444 nan 8.380 nan 0.000 0.423 41 N N 0.914 119.664 118.700 0.083 0.000 2.104 41 N HA -0.059 4.680 4.740 -0.001 0.000 0.190 41 N C 1.881 177.434 175.510 0.072 0.000 1.024 41 N CA 0.617 53.706 53.050 0.064 0.000 0.853 41 N CB -0.386 38.130 38.487 0.048 0.000 1.008 41 N HN 0.289 nan 8.380 nan 0.000 0.424 42 L N -0.292 120.982 121.223 0.085 0.000 2.179 42 L HA 0.016 4.355 4.340 -0.001 0.000 0.208 42 L C 2.044 178.980 176.870 0.110 0.000 1.096 42 L CA 0.368 55.262 54.840 0.089 0.000 0.779 42 L CB -0.138 41.973 42.059 0.087 0.000 0.922 42 L HN -0.044 nan 8.230 nan 0.000 0.443 43 V N -0.372 119.621 119.914 0.133 0.000 2.667 43 V HA -0.166 3.954 4.120 -0.001 0.000 0.252 43 V C 1.296 177.470 176.094 0.133 0.000 1.065 43 V CA 0.569 62.971 62.300 0.169 0.000 1.083 43 V CB -0.383 31.577 31.823 0.228 0.000 0.692 43 V HN 0.388 nan 8.190 nan 0.000 0.468 44 E N 0.173 120.434 120.200 0.102 0.000 2.585 44 E HA 0.170 4.520 4.350 -0.001 0.000 0.252 44 E C 1.268 177.905 176.600 0.061 0.000 0.981 44 E CA 0.748 57.190 56.400 0.071 0.000 0.943 44 E CB -0.020 29.713 29.700 0.054 0.000 0.923 44 E HN 0.462 nan 8.360 nan 0.000 0.486 45 G N 3.132 111.962 108.800 0.050 0.000 2.179 45 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.260 45 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.260 45 G C 0.419 175.343 174.900 0.040 0.000 0.977 45 G CA 0.637 45.760 45.100 0.038 0.000 0.641 45 G HN 0.801 nan 8.290 nan 0.000 0.533 46 T N -2.216 112.374 114.554 0.059 0.000 2.862 46 T HA 0.634 4.984 4.350 -0.001 0.000 0.276 46 T C 1.125 175.838 174.700 0.022 0.000 0.974 46 T CA 0.542 62.672 62.100 0.050 0.000 0.966 46 T CB 1.419 70.348 68.868 0.102 0.000 1.072 46 T HN 0.039 nan 8.240 nan 0.000 0.538 47 E N -0.471 119.700 120.200 -0.049 0.000 2.268 47 E HA -0.086 4.263 4.350 -0.001 0.000 0.195 47 E C 1.855 178.395 176.600 -0.100 0.000 0.995 47 E CA 0.961 57.300 56.400 -0.103 0.000 0.836 47 E CB -0.245 29.348 29.700 -0.178 0.000 0.763 47 E HN 0.591 nan 8.360 nan 0.000 0.491 48 H N 0.158 119.269 119.070 0.067 0.000 2.502 48 H HA -0.003 4.553 4.556 -0.001 0.000 0.283 48 H C 0.308 175.704 175.328 0.112 0.000 1.015 48 H CA 0.705 56.810 56.048 0.095 0.000 1.298 48 H CB -0.099 29.729 29.762 0.110 0.000 1.411 48 H HN 0.106 nan 8.280 nan 0.000 0.556 49 D N 0.135 120.643 120.400 0.180 0.000 2.389 49 D HA 0.104 4.744 4.640 -0.001 0.000 0.263 49 D C 1.346 177.686 176.300 0.066 0.000 1.255 49 D CA 1.186 55.254 54.000 0.114 0.000 0.914 49 D CB 0.215 41.057 40.800 0.070 0.000 1.116 49 D HN 0.582 nan 8.370 nan 0.000 0.502 50 G N 4.097 112.917 108.800 0.034 0.000 2.238 50 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.217 50 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.217 50 G C 0.626 175.559 174.900 0.055 0.000 0.996 50 G CA -0.276 44.829 45.100 0.008 0.000 0.632 50 G HN 0.568 nan 8.290 nan 0.000 0.503 51 R N 1.172 121.754 120.500 0.138 0.000 2.539 51 R HA 0.400 4.740 4.340 -0.001 0.000 0.275 51 R C 0.663 177.110 176.300 0.244 0.000 1.077 51 R CA 0.074 56.280 56.100 0.177 0.000 1.097 51 R CB 0.330 30.769 30.300 0.231 0.000 1.018 51 R HN 0.608 nan 8.270 nan 0.000 0.483 52 N N 1.324 120.144 118.700 0.199 0.000 2.479 52 N HA -0.079 4.661 4.740 -0.001 0.000 0.257 52 N C 0.804 176.473 175.510 0.265 0.000 1.232 52 N CA -0.315 52.882 53.050 0.246 0.000 0.920 52 N CB 0.505 39.092 38.487 0.168 0.000 1.105 52 N HN 0.497 nan 8.380 nan 0.000 0.444 53 L N 0.606 122.010 121.223 0.302 0.000 2.043 53 L HA -0.179 4.160 4.340 -0.001 0.000 0.212 53 L C 1.836 178.704 176.870 -0.003 0.000 1.075 53 L CA 1.884 56.758 54.840 0.057 0.000 0.752 53 L CB -0.767 41.294 42.059 0.002 0.000 0.891 53 L HN 0.758 nan 8.230 nan 0.000 0.432 54 E N -0.900 119.317 120.200 0.029 0.000 2.106 54 E HA -0.268 4.082 4.350 -0.001 0.000 0.192 54 E C 2.058 178.612 176.600 -0.076 0.000 0.984 54 E CA 1.221 57.560 56.400 -0.102 0.000 0.806 54 E CB -0.102 29.561 29.700 -0.061 0.000 0.750 54 E HN 0.631 nan 8.360 nan 0.000 0.458 55 E N 0.941 121.147 120.200 0.010 0.000 2.051 55 E HA -0.202 4.148 4.350 -0.001 0.000 0.192 55 E C 2.133 178.762 176.600 0.049 0.000 0.991 55 E CA 0.882 57.304 56.400 0.037 0.000 0.799 55 E CB -0.032 29.717 29.700 0.081 0.000 0.748 55 E HN 0.209 nan 8.360 nan 0.000 0.449 56 I N 0.641 121.238 120.570 0.046 0.000 2.118 56 I HA -0.316 3.853 4.170 -0.001 0.000 0.241 56 I C 2.470 178.539 176.117 -0.080 0.000 1.070 56 I CA 0.992 62.257 61.300 -0.058 0.000 1.327 56 I CB -0.470 37.456 38.000 -0.124 0.000 1.034 56 I HN 0.076 nan 8.210 nan 0.000 0.405 57 V N 0.988 120.844 119.914 -0.097 0.000 2.282 57 V HA -0.327 3.793 4.120 -0.001 0.000 0.249 57 V C 2.381 178.523 176.094 0.080 0.000 1.057 57 V CA 2.038 64.306 62.300 -0.054 0.000 1.032 57 V CB -0.747 30.921 31.823 -0.259 0.000 0.645 57 V HN 0.426 nan 8.190 nan 0.000 0.447 58 K N -0.078 120.309 120.400 -0.022 0.000 2.288 58 K HA -0.073 4.246 4.320 -0.001 0.000 0.201 58 K C 1.783 178.384 176.600 0.001 0.000 1.048 58 K CA 1.666 57.935 56.287 -0.029 0.000 0.956 58 K CB -0.121 32.345 32.500 -0.057 0.000 0.746 58 K HN 0.731 nan 8.250 nan 0.000 0.461 59 T N -2.955 111.630 114.554 0.052 0.000 3.058 59 T HA 0.093 4.442 4.350 -0.001 0.000 0.278 59 T C 0.637 175.423 174.700 0.144 0.000 0.974 59 T CA -0.484 61.670 62.100 0.091 0.000 0.893 59 T CB 0.271 69.227 68.868 0.147 0.000 1.138 59 T HN 0.048 nan 8.240 nan 0.000 0.529 60 S N 2.273 118.034 115.700 0.102 0.000 2.730 60 S HA 0.777 5.246 4.470 -0.001 0.000 0.284 60 S C -0.351 174.305 174.600 0.093 0.000 1.153 60 S CA -0.635 57.624 58.200 0.098 0.000 0.995 60 S CB 1.360 64.487 63.200 -0.121 0.000 1.058 60 S HN 0.682 nan 8.310 nan 0.000 0.552 61 N N -1.296 117.477 118.700 0.121 0.000 3.157 61 N HA 0.698 5.438 4.740 -0.001 0.000 0.291 61 N C 0.490 176.097 175.510 0.162 0.000 1.515 61 N CA -0.177 52.921 53.050 0.080 0.000 0.807 61 N CB 0.023 38.515 38.487 0.009 0.000 1.672 61 N HN 1.358 nan 8.380 nan 0.000 0.592 62 G N -0.673 108.212 108.800 0.141 0.000 2.582 62 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.288 62 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.288 62 G C 0.888 175.896 174.900 0.180 0.000 1.247 62 G CA 1.132 46.318 45.100 0.144 0.000 0.972 62 G HN 1.372 nan 8.290 nan 0.000 0.557 63 G N -0.603 108.280 108.800 0.137 0.000 2.422 63 G HA2 0.106 4.065 3.960 -0.001 0.000 0.218 63 G HA3 0.106 4.065 3.960 -0.001 0.000 0.218 63 G C 1.917 176.879 174.900 0.103 0.000 1.140 63 G CA 1.449 46.625 45.100 0.127 0.000 0.775 63 G HN 0.734 nan 8.290 nan 0.000 0.545 64 I N -0.290 120.337 120.570 0.094 0.000 2.142 64 I HA -0.143 4.027 4.170 -0.001 0.000 0.240 64 I C 2.397 178.513 176.117 -0.002 0.000 1.078 64 I CA 1.152 62.474 61.300 0.037 0.000 1.343 64 I CB -0.246 37.763 38.000 0.015 0.000 1.046 64 I HN 0.207 nan 8.210 nan 0.000 0.405 65 F N 2.210 122.131 119.950 -0.049 0.000 2.069 65 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 65 F C 2.372 178.158 175.800 -0.023 0.000 1.113 65 F CA 1.903 59.869 58.000 -0.058 0.000 1.214 65 F CB -0.551 38.429 39.000 -0.033 0.000 0.978 65 F HN 0.078 nan 8.300 nan 0.000 0.474 66 N N 0.865 119.516 118.700 -0.082 0.000 2.061 66 N HA -0.222 4.517 4.740 -0.001 0.000 0.193 66 N C 1.451 176.835 175.510 -0.209 0.000 1.030 66 N CA 1.985 54.965 53.050 -0.116 0.000 0.856 66 N CB -0.877 37.697 38.487 0.146 0.000 1.023 66 N HN 0.478 nan 8.380 nan 0.000 0.424 67 N N 0.443 119.090 118.700 -0.089 0.000 2.171 67 N HA 0.021 4.760 4.740 -0.001 0.000 0.184 67 N C 1.767 177.171 175.510 -0.177 0.000 1.021 67 N CA 1.160 54.188 53.050 -0.036 0.000 0.854 67 N CB -0.158 38.381 38.487 0.086 0.000 0.994 67 N HN 0.209 nan 8.380 nan 0.000 0.426 68 A N 1.043 123.712 122.820 -0.252 0.000 1.865 68 A HA -0.056 4.263 4.320 -0.001 0.000 0.217 68 A C 2.289 179.679 177.584 -0.324 0.000 1.191 68 A CA 1.906 53.761 52.037 -0.303 0.000 0.623 68 A CB -1.118 17.699 19.000 -0.306 0.000 0.826 68 A HN 0.337 nan 8.150 nan 0.000 0.444 69 A N -1.463 121.032 122.820 -0.542 0.000 1.898 69 A HA -0.150 4.170 4.320 -0.001 0.000 0.216 69 A C 2.120 179.509 177.584 -0.324 0.000 1.181 69 A CA 1.572 53.295 52.037 -0.524 0.000 0.620 69 A CB -0.456 17.908 19.000 -1.061 0.000 0.819 69 A HN 0.502 nan 8.150 nan 0.000 0.442 70 Q N -0.226 119.334 119.800 -0.400 0.000 2.124 70 Q HA -0.096 4.244 4.340 -0.001 0.000 0.202 70 Q C 2.316 178.223 176.000 -0.155 0.000 0.977 70 Q CA 1.458 57.012 55.803 -0.415 0.000 0.850 70 Q CB -0.666 27.347 28.738 -1.209 0.000 0.901 70 Q HN 0.496 nan 8.270 nan 0.000 0.429 71 V N 0.794 120.661 119.914 -0.078 0.000 2.295 71 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 71 V C 2.041 178.234 176.094 0.167 0.000 1.049 71 V CA 1.884 64.282 62.300 0.164 0.000 1.024 71 V CB -0.748 31.127 31.823 0.088 0.000 0.648 71 V HN 0.240 nan 8.190 nan 0.000 0.447 72 F N 1.735 121.647 119.950 -0.063 0.000 2.102 72 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 72 F C 2.356 178.140 175.800 -0.027 0.000 1.105 72 F CA 2.078 60.062 58.000 -0.027 0.000 1.239 72 F CB -0.324 38.614 39.000 -0.103 0.000 0.991 72 F HN 0.192 nan 8.300 nan 0.000 0.474 73 N N -0.191 118.462 118.700 -0.079 0.000 2.120 73 N HA -0.181 4.559 4.740 -0.001 0.000 0.188 73 N C 1.630 176.815 175.510 -0.542 0.000 1.024 73 N CA 1.854 54.628 53.050 -0.460 0.000 0.852 73 N CB -0.849 36.897 38.487 -1.236 0.000 1.003 73 N HN 0.454 nan 8.380 nan 0.000 0.424 74 H N -0.126 118.706 119.070 -0.398 0.000 2.357 74 H HA 0.054 4.610 4.556 -0.001 0.000 0.301 74 H C 1.944 177.026 175.328 -0.410 0.000 1.082 74 H CA 1.687 57.428 56.048 -0.513 0.000 1.342 74 H CB -0.349 28.851 29.762 -0.936 0.000 1.389 74 H HN 0.137 nan 8.280 nan 0.000 0.511 75 T N 0.496 115.059 114.554 0.015 0.000 2.684 75 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 75 T C 1.729 176.403 174.700 -0.045 0.000 1.036 75 T CA 1.363 63.581 62.100 0.196 0.000 1.148 75 T CB -0.520 68.455 68.868 0.179 0.000 0.863 75 T HN 0.205 nan 8.240 nan 0.000 0.436 76 F N 0.740 120.497 119.950 -0.321 0.000 2.095 76 F HA -0.170 4.356 4.527 -0.001 0.000 0.298 76 F C 2.207 177.903 175.800 -0.173 0.000 1.104 76 F CA 1.305 59.155 58.000 -0.250 0.000 1.232 76 F CB -0.531 38.319 39.000 -0.250 0.000 0.987 76 F HN 0.168 nan 8.300 nan 0.000 0.475 77 Y N -0.475 119.693 120.300 -0.219 0.000 2.128 77 Y HA -0.302 4.248 4.550 -0.000 0.000 0.284 77 Y C 1.982 177.681 175.900 -0.335 0.000 1.154 77 Y CA 1.930 59.852 58.100 -0.297 0.000 1.149 77 Y CB -1.187 37.010 38.460 -0.439 0.000 0.976 77 Y HN 0.185 nan 8.280 nan 0.000 0.505 78 W N 0.515 121.745 121.300 -0.118 0.000 2.374 78 W HA -0.196 4.464 4.660 -0.000 0.000 0.288 78 W C 2.138 178.480 176.519 -0.296 0.000 1.218 78 W CA 0.726 57.949 57.345 -0.204 0.000 1.245 78 W CB -0.445 28.927 29.460 -0.146 0.000 1.126 78 W HN 0.036 nan 8.180 nan 0.000 0.545 79 N N -0.400 118.085 118.700 -0.360 0.000 2.396 79 N HA -0.088 4.652 4.740 -0.001 0.000 0.180 79 N C 1.229 176.180 175.510 -0.932 0.000 1.028 79 N CA 1.078 53.628 53.050 -0.833 0.000 0.893 79 N CB -0.611 36.951 38.487 -1.541 0.000 0.967 79 N HN 0.154 nan 8.380 nan 0.000 0.440 80 C N 0.667 119.581 119.300 -0.643 0.000 2.500 80 C HA 0.218 4.678 4.460 -0.001 0.000 0.273 80 C C 1.109 175.955 174.990 -0.240 0.000 1.428 80 C CA -0.243 58.589 59.018 -0.310 0.000 1.766 80 C CB -1.122 26.529 27.740 -0.148 0.000 1.817 80 C HN 0.202 nan 8.230 nan 0.000 0.543 81 L N -0.302 120.781 121.223 -0.234 0.000 2.330 81 L HA 0.658 4.997 4.340 -0.001 0.000 0.271 81 L C -0.071 176.704 176.870 -0.159 0.000 1.013 81 L CA 0.151 54.861 54.840 -0.217 0.000 0.816 81 L CB 1.691 43.587 42.059 -0.273 0.000 1.287 81 L HN -0.064 nan 8.230 nan 0.000 0.435 82 T N 0.287 114.690 114.554 -0.253 0.000 2.957 82 T HA 0.362 4.712 4.350 -0.001 0.000 0.336 82 T C -2.503 172.048 174.700 -0.249 0.000 1.462 82 T CA -0.775 61.184 62.100 -0.235 0.000 1.073 82 T CB 2.064 70.907 68.868 -0.041 0.000 1.319 82 T HN 0.445 nan 8.240 nan 0.000 0.485 83 P HA 0.185 nan 4.420 nan 0.000 0.249 83 P C -0.116 177.153 177.300 -0.052 0.000 1.229 83 P CA -0.003 63.010 63.100 -0.145 0.000 0.788 83 P CB 0.169 31.786 31.700 -0.138 0.000 1.072 84 N N 0.967 119.654 118.700 -0.022 0.000 2.489 84 N HA 0.142 4.882 4.740 -0.001 0.000 0.284 84 N C 0.024 175.561 175.510 0.044 0.000 1.158 84 N CA -0.442 52.619 53.050 0.019 0.000 0.965 84 N CB 1.246 39.755 38.487 0.035 0.000 1.195 84 N HN -0.018 nan 8.380 nan 0.000 0.506 85 K N 0.474 120.906 120.400 0.054 0.000 2.368 85 K HA 0.170 4.490 4.320 -0.001 0.000 0.282 85 K C -0.439 176.222 176.600 0.102 0.000 1.035 85 K CA 0.041 56.373 56.287 0.076 0.000 0.973 85 K CB 0.203 32.737 32.500 0.056 0.000 0.957 85 K HN 0.757 nan 8.250 nan 0.000 0.474 86 T N 0.604 115.250 114.554 0.152 0.000 2.864 86 T HA 0.463 4.813 4.350 -0.001 0.000 0.299 86 T C -1.161 173.657 174.700 0.197 0.000 1.166 86 T CA -1.013 61.204 62.100 0.194 0.000 1.007 86 T CB 1.684 70.710 68.868 0.263 0.000 1.219 86 T HN 0.733 nan 8.240 nan 0.000 0.506 87 E N 0.562 120.855 120.200 0.155 0.000 2.413 87 E HA 0.654 5.003 4.350 -0.001 0.000 0.277 87 E C -0.787 175.836 176.600 0.038 0.000 0.958 87 E CA -1.535 54.864 56.400 -0.003 0.000 0.779 87 E CB 1.803 31.469 29.700 -0.056 0.000 1.278 87 E HN 0.975 nan 8.360 nan 0.000 0.456 88 A N 1.819 124.537 122.820 -0.169 0.000 2.477 88 A HA 0.346 4.666 4.320 -0.001 0.000 0.246 88 A C 0.552 178.118 177.584 -0.031 0.000 1.078 88 A CA 0.153 52.154 52.037 -0.059 0.000 0.770 88 A CB -0.016 18.809 19.000 -0.292 0.000 1.011 88 A HN 0.786 nan 8.150 nan 0.000 0.494 89 S N 2.049 117.768 115.700 0.030 0.000 2.560 89 S HA 0.076 4.546 4.470 -0.001 0.000 0.276 89 S C 1.402 175.990 174.600 -0.019 0.000 1.350 89 S CA 0.084 58.298 58.200 0.024 0.000 1.024 89 S CB 0.434 63.676 63.200 0.070 0.000 0.864 89 S HN 1.732 nan 8.310 nan 0.000 0.536 90 S N 1.698 117.395 115.700 -0.006 0.000 2.382 90 S HA -0.232 4.238 4.470 -0.001 0.000 0.228 90 S C 1.692 176.283 174.600 -0.015 0.000 1.027 90 S CA 1.269 59.458 58.200 -0.019 0.000 0.991 90 S CB -0.775 62.424 63.200 -0.003 0.000 0.823 90 S HN 0.770 nan 8.310 nan 0.000 0.469 91 Q N 0.961 120.780 119.800 0.032 0.000 2.050 91 Q HA 0.124 4.464 4.340 -0.001 0.000 0.202 91 Q C 2.215 178.173 176.000 -0.071 0.000 0.980 91 Q CA 1.352 57.207 55.803 0.087 0.000 0.840 91 Q CB -0.672 28.209 28.738 0.238 0.000 0.898 91 Q HN 0.522 nan 8.270 nan 0.000 0.424 92 L N 0.813 121.910 121.223 -0.210 0.000 2.046 92 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 92 L C 1.688 178.334 176.870 -0.373 0.000 1.077 92 L CA 1.871 56.356 54.840 -0.592 0.000 0.747 92 L CB -0.305 41.544 42.059 -0.352 0.000 0.896 92 L HN 0.048 nan 8.230 nan 0.000 0.432 93 K N -0.582 119.689 120.400 -0.215 0.000 2.032 93 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 93 K C 2.088 178.605 176.600 -0.138 0.000 1.048 93 K CA 1.546 57.725 56.287 -0.179 0.000 0.927 93 K CB -0.461 31.952 32.500 -0.145 0.000 0.712 93 K HN 0.497 nan 8.250 nan 0.000 0.441 94 A N 1.376 124.133 122.820 -0.105 0.000 1.902 94 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 94 A C 2.350 179.894 177.584 -0.066 0.000 1.181 94 A CA 1.955 53.956 52.037 -0.061 0.000 0.623 94 A CB -0.700 18.287 19.000 -0.021 0.000 0.818 94 A HN 0.371 nan 8.150 nan 0.000 0.443 95 A N -0.340 122.407 122.820 -0.121 0.000 1.902 95 A HA -0.024 4.295 4.320 -0.001 0.000 0.217 95 A C 2.179 179.707 177.584 -0.092 0.000 1.181 95 A CA 1.462 53.434 52.037 -0.107 0.000 0.623 95 A CB -0.583 18.287 19.000 -0.218 0.000 0.818 95 A HN 0.471 nan 8.150 nan 0.000 0.443 96 L N -0.780 120.377 121.223 -0.112 0.000 2.046 96 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 96 L C 2.493 179.432 176.870 0.115 0.000 1.077 96 L CA 1.275 56.145 54.840 0.051 0.000 0.747 96 L CB -0.486 41.531 42.059 -0.069 0.000 0.896 96 L HN 0.374 nan 8.230 nan 0.000 0.432 97 I N -0.355 120.224 120.570 0.016 0.000 2.179 97 I HA -0.281 3.888 4.170 -0.001 0.000 0.242 97 I C 2.446 178.571 176.117 0.013 0.000 1.088 97 I CA 1.430 62.743 61.300 0.021 0.000 1.357 97 I CB -0.204 37.788 38.000 -0.014 0.000 1.051 97 I HN 0.247 nan 8.210 nan 0.000 0.409 98 E N -0.128 120.061 120.200 -0.018 0.000 2.107 98 E HA -0.147 4.203 4.350 -0.001 0.000 0.191 98 E C 2.104 178.656 176.600 -0.081 0.000 0.982 98 E CA 1.662 58.041 56.400 -0.035 0.000 0.809 98 E CB -0.006 29.676 29.700 -0.031 0.000 0.756 98 E HN 0.483 nan 8.360 nan 0.000 0.459 99 T N -0.087 114.374 114.554 -0.154 0.000 2.894 99 T HA -0.020 4.329 4.350 -0.001 0.000 0.258 99 T C 1.102 175.541 174.700 -0.436 0.000 1.043 99 T CA 0.872 62.737 62.100 -0.391 0.000 1.141 99 T CB -0.045 68.408 68.868 -0.693 0.000 0.873 99 T HN 0.081 nan 8.240 nan 0.000 0.449 100 F N -0.085 119.893 119.950 0.047 0.000 2.706 100 F HA 0.485 5.011 4.527 -0.001 0.000 0.308 100 F C 1.936 177.768 175.800 0.052 0.000 1.095 100 F CA 0.040 58.089 58.000 0.080 0.000 1.244 100 F CB 0.459 39.553 39.000 0.156 0.000 1.063 100 F HN 0.319 nan 8.300 nan 0.000 0.582 101 G N 0.325 109.220 108.800 0.160 0.000 2.349 101 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.213 101 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.213 101 G C 0.265 175.209 174.900 0.073 0.000 1.044 101 G CA 0.077 45.231 45.100 0.090 0.000 0.633 101 G HN 0.743 nan 8.290 nan 0.000 0.506 102 S N -1.752 114.011 115.700 0.104 0.000 2.587 102 S HA 0.613 5.083 4.470 -0.001 0.000 0.269 102 S C 0.687 175.323 174.600 0.061 0.000 1.154 102 S CA 0.324 58.553 58.200 0.048 0.000 0.824 102 S CB 1.452 64.658 63.200 0.011 0.000 1.118 102 S HN 1.039 nan 8.310 nan 0.000 0.462 103 V N 0.993 120.899 119.914 -0.013 0.000 2.343 103 V HA -0.098 4.022 4.120 -0.001 0.000 0.247 103 V C 2.735 178.807 176.094 -0.037 0.000 1.051 103 V CA 2.534 64.813 62.300 -0.035 0.000 1.036 103 V CB -1.010 30.709 31.823 -0.174 0.000 0.654 103 V HN 0.967 nan 8.190 nan 0.000 0.451 104 E N 0.770 120.919 120.200 -0.085 0.000 2.110 104 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 104 E C 2.014 178.543 176.600 -0.118 0.000 0.988 104 E CA 1.201 57.518 56.400 -0.138 0.000 0.804 104 E CB -0.382 29.250 29.700 -0.114 0.000 0.745 104 E HN 0.576 nan 8.360 nan 0.000 0.458 105 N N -0.211 118.472 118.700 -0.029 0.000 2.120 105 N HA -0.163 4.576 4.740 -0.001 0.000 0.188 105 N C 1.578 177.071 175.510 -0.029 0.000 1.024 105 N CA 1.144 54.199 53.050 0.008 0.000 0.852 105 N CB -0.615 37.934 38.487 0.102 0.000 1.003 105 N HN 0.242 nan 8.380 nan 0.000 0.424 106 F N 2.056 121.899 119.950 -0.179 0.000 2.095 106 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 106 F C 1.873 177.505 175.800 -0.280 0.000 1.104 106 F CA 1.496 59.221 58.000 -0.457 0.000 1.232 106 F CB -0.244 38.446 39.000 -0.517 0.000 0.987 106 F HN -0.095 nan 8.300 nan 0.000 0.475 107 K N 0.232 120.278 120.400 -0.589 0.000 2.103 107 K HA -0.191 4.128 4.320 -0.001 0.000 0.207 107 K C 1.981 178.313 176.600 -0.447 0.000 1.048 107 K CA 1.963 57.717 56.287 -0.888 0.000 0.930 107 K CB -0.303 31.500 32.500 -1.162 0.000 0.716 107 K HN 0.437 nan 8.250 nan 0.000 0.444 108 E N 0.835 120.856 120.200 -0.299 0.000 2.031 108 E HA -0.204 4.146 4.350 -0.001 0.000 0.193 108 E C 2.224 178.768 176.600 -0.094 0.000 0.994 108 E CA 1.125 57.439 56.400 -0.142 0.000 0.800 108 E CB 0.021 29.664 29.700 -0.095 0.000 0.752 108 E HN 0.297 nan 8.360 nan 0.000 0.447 109 Q N -0.209 119.517 119.800 -0.123 0.000 2.084 109 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 109 Q C 2.077 178.035 176.000 -0.070 0.000 0.978 109 Q CA 1.234 57.000 55.803 -0.062 0.000 0.844 109 Q CB -0.193 28.533 28.738 -0.021 0.000 0.898 109 Q HN 0.241 nan 8.270 nan 0.000 0.426 110 F N 1.057 120.782 119.950 -0.375 0.000 2.146 110 F HA -0.169 4.358 4.527 0.000 0.000 0.298 110 F C 2.368 178.095 175.800 -0.120 0.000 1.096 110 F CA 1.326 59.122 58.000 -0.339 0.000 1.275 110 F CB -0.129 38.440 39.000 -0.718 0.000 1.008 110 F HN -0.101 nan 8.300 nan 0.000 0.480 111 S N 0.153 115.933 115.700 0.133 0.000 2.368 111 S HA -0.252 4.218 4.470 -0.001 0.000 0.225 111 S C 2.028 176.622 174.600 -0.011 0.000 1.030 111 S CA 1.583 59.874 58.200 0.151 0.000 0.999 111 S CB -0.416 62.945 63.200 0.268 0.000 0.844 111 S HN 0.402 nan 8.310 nan 0.000 0.459 112 K N 1.430 121.814 120.400 -0.027 0.000 2.057 112 K HA -0.027 4.292 4.320 -0.001 0.000 0.206 112 K C 2.222 178.783 176.600 -0.064 0.000 1.050 112 K CA 1.143 57.411 56.287 -0.032 0.000 0.935 112 K CB -0.363 32.128 32.500 -0.015 0.000 0.715 112 K HN 0.277 nan 8.250 nan 0.000 0.439 113 A N 1.126 123.880 122.820 -0.111 0.000 1.902 113 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 113 A C 2.358 179.842 177.584 -0.168 0.000 1.181 113 A CA 1.892 53.853 52.037 -0.126 0.000 0.623 113 A CB -0.899 18.008 19.000 -0.154 0.000 0.818 113 A HN 0.499 nan 8.150 nan 0.000 0.443 114 A N -0.144 122.507 122.820 -0.282 0.000 1.902 114 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 114 A C 2.118 179.636 177.584 -0.109 0.000 1.181 114 A CA 1.569 53.468 52.037 -0.230 0.000 0.623 114 A CB -0.596 18.248 19.000 -0.259 0.000 0.818 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 I N -0.519 120.000 120.570 -0.084 0.000 2.315 115 I HA -0.215 3.955 4.170 -0.001 0.000 0.248 115 I C 2.672 178.775 176.117 -0.024 0.000 1.117 115 I CA 1.032 62.298 61.300 -0.057 0.000 1.404 115 I CB -0.147 37.827 38.000 -0.043 0.000 1.071 115 I HN 0.352 nan 8.210 nan 0.000 0.419 116 A N -0.351 122.458 122.820 -0.018 0.000 2.169 116 A HA 0.052 4.372 4.320 -0.001 0.000 0.212 116 A C 1.182 178.795 177.584 0.047 0.000 1.153 116 A CA 0.283 52.330 52.037 0.016 0.000 0.756 116 A CB -0.552 18.453 19.000 0.008 0.000 0.813 116 A HN 0.254 nan 8.150 nan 0.000 0.471 117 T N 0.931 115.498 114.554 0.022 0.000 2.867 117 T HA 0.253 4.603 4.350 -0.001 0.000 0.297 117 T C -0.491 174.260 174.700 0.086 0.000 0.989 117 T CA 0.417 62.543 62.100 0.043 0.000 1.159 117 T CB -0.153 68.712 68.868 -0.004 0.000 0.928 117 T HN 0.244 nan 8.240 nan 0.000 0.538 118 F N 3.519 123.441 119.950 -0.046 0.000 2.408 118 F HA 0.560 5.087 4.527 -0.000 0.000 0.344 118 F C 0.945 176.689 175.800 -0.093 0.000 1.112 118 F CA 0.544 58.510 58.000 -0.057 0.000 1.096 118 F CB 0.131 39.107 39.000 -0.041 0.000 1.129 118 F HN 0.892 nan 8.300 nan 0.000 0.486 119 G N 3.192 111.523 108.800 -0.781 0.000 2.593 119 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.237 119 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.237 119 G C -0.830 173.761 174.900 -0.514 0.000 1.312 119 G CA -0.447 44.237 45.100 -0.693 0.000 0.896 119 G HN 0.889 nan 8.290 nan 0.000 0.574 120 S N 0.583 115.891 115.700 -0.653 0.000 2.565 120 S HA 0.735 5.204 4.470 -0.001 0.000 0.274 120 S C 0.807 174.987 174.600 -0.700 0.000 1.309 120 S CA 0.846 58.443 58.200 -1.006 0.000 1.043 120 S CB 1.146 63.165 63.200 -1.968 0.000 0.939 120 S HN 2.157 nan 8.310 nan 0.000 0.504 121 G N 1.017 109.485 108.800 -0.554 0.000 2.364 121 G HA2 0.492 4.452 3.960 -0.001 0.000 0.286 121 G HA3 0.492 4.452 3.960 -0.001 0.000 0.286 121 G C -2.553 172.206 174.900 -0.234 0.000 1.241 121 G CA -0.878 44.165 45.100 -0.096 0.000 0.887 121 G HN 0.577 nan 8.290 nan 0.000 0.484 122 W N -0.124 121.221 121.300 0.075 0.000 3.022 122 W HA 0.741 5.401 4.660 -0.000 0.000 0.335 122 W C 0.030 176.438 176.519 -0.185 0.000 1.133 122 W CA -0.426 56.842 57.345 -0.128 0.000 1.219 122 W CB 2.455 31.787 29.460 -0.215 0.000 1.409 122 W HN 0.854 nan 8.180 nan 0.000 0.507 123 A N 1.993 124.736 122.820 -0.128 0.000 2.317 123 A HA 0.880 5.199 4.320 -0.001 0.000 0.327 123 A C -1.868 175.634 177.584 -0.136 0.000 1.178 123 A CA -0.483 51.418 52.037 -0.227 0.000 0.817 123 A CB 0.466 19.034 19.000 -0.721 0.000 1.189 123 A HN 0.650 nan 8.150 nan 0.000 0.489 124 W N 1.383 122.844 121.300 0.269 0.000 2.915 124 W HA 0.568 5.227 4.660 -0.001 0.000 0.337 124 W C -0.719 176.135 176.519 0.558 0.000 1.102 124 W CA -0.586 57.002 57.345 0.405 0.000 1.224 124 W CB 1.874 31.458 29.460 0.206 0.000 1.416 124 W HN 0.564 nan 8.180 nan 0.000 0.503 125 L N 5.077 126.698 121.223 0.662 0.000 2.282 125 L HA 0.804 5.144 4.340 -0.001 0.000 0.288 125 L C -0.410 176.675 176.870 0.357 0.000 1.033 125 L CA -0.769 54.334 54.840 0.437 0.000 0.807 125 L CB 0.662 42.822 42.059 0.168 0.000 1.209 125 L HN 0.335 nan 8.230 nan 0.000 0.423 126 V N 2.073 122.162 119.914 0.292 0.000 3.074 126 V HA 0.669 4.789 4.120 -0.001 0.000 0.314 126 V C -0.866 175.331 176.094 0.171 0.000 1.117 126 V CA -1.000 61.413 62.300 0.188 0.000 1.014 126 V CB 1.833 33.714 31.823 0.097 0.000 1.057 126 V HN 0.854 nan 8.190 nan 0.000 0.438 127 K N 2.719 123.193 120.400 0.123 0.000 2.394 127 K HA 0.452 4.772 4.320 -0.001 0.000 0.260 127 K C -0.189 176.433 176.600 0.036 0.000 0.967 127 K CA -0.552 55.797 56.287 0.103 0.000 0.855 127 K CB 1.057 33.608 32.500 0.085 0.000 1.101 127 K HN 1.065 nan 8.250 nan 0.000 0.433 128 N N 1.831 120.551 118.700 0.033 0.000 2.327 128 N HA 0.000 4.740 4.740 -0.001 0.000 0.257 128 N C 0.733 176.235 175.510 -0.014 0.000 1.281 128 N CA 0.079 53.131 53.050 0.003 0.000 0.942 128 N CB 0.175 38.667 38.487 0.009 0.000 1.199 128 N HN 0.541 nan 8.380 nan 0.000 0.532 129 T N -3.211 111.330 114.554 -0.022 0.000 2.962 129 T HA -0.047 4.303 4.350 -0.001 0.000 0.270 129 T C 0.777 175.460 174.700 -0.027 0.000 1.088 129 T CA 1.095 63.177 62.100 -0.028 0.000 1.127 129 T CB -0.363 68.488 68.868 -0.028 0.000 0.883 129 T HN 0.560 nan 8.240 nan 0.000 0.493 130 E N 1.112 121.301 120.200 -0.019 0.000 2.511 130 E HA 0.353 4.702 4.350 -0.001 0.000 0.196 130 E C 1.602 178.192 176.600 -0.018 0.000 1.066 130 E CA 0.481 56.871 56.400 -0.017 0.000 0.871 130 E CB -0.579 29.114 29.700 -0.011 0.000 0.863 130 E HN 0.625 nan 8.360 nan 0.000 0.520 131 G N 1.254 110.041 108.800 -0.023 0.000 2.159 131 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.256 131 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.256 131 G C 0.308 175.228 174.900 0.032 0.000 0.977 131 G CA 0.416 45.500 45.100 -0.027 0.000 0.652 131 G HN 0.299 nan 8.290 nan 0.000 0.531 132 K N 0.550 120.970 120.400 0.033 0.000 2.218 132 K HA 0.581 4.901 4.320 -0.001 0.000 0.276 132 K C 0.675 177.323 176.600 0.079 0.000 1.022 132 K CA -0.763 55.549 56.287 0.042 0.000 0.946 132 K CB 0.244 32.751 32.500 0.011 0.000 1.000 132 K HN 0.214 nan 8.250 nan 0.000 0.468 133 L N 3.768 125.041 121.223 0.082 0.000 2.349 133 L HA 0.270 4.610 4.340 -0.001 0.000 0.275 133 L C -0.016 176.940 176.870 0.143 0.000 1.115 133 L CA -0.009 54.915 54.840 0.140 0.000 0.820 133 L CB 0.914 43.071 42.059 0.163 0.000 1.135 133 L HN 0.724 nan 8.230 nan 0.000 0.445 134 E N 3.000 123.355 120.200 0.258 0.000 2.340 134 E HA 0.506 4.856 4.350 -0.001 0.000 0.273 134 E C -1.212 175.645 176.600 0.429 0.000 0.891 134 E CA -0.776 55.806 56.400 0.302 0.000 0.757 134 E CB 3.001 32.812 29.700 0.185 0.000 1.231 134 E HN 0.409 nan 8.360 nan 0.000 0.439 135 I N 2.109 122.962 120.570 0.472 0.000 2.342 135 I HA 0.286 4.455 4.170 -0.001 0.000 0.291 135 I C -0.697 175.611 176.117 0.318 0.000 1.010 135 I CA -0.710 60.864 61.300 0.458 0.000 1.308 135 I CB 1.123 39.386 38.000 0.438 0.000 1.400 135 I HN 0.121 nan 8.210 nan 0.000 0.488 136 V N 4.637 124.754 119.914 0.338 0.000 2.638 136 V HA 0.414 4.534 4.120 -0.001 0.000 0.306 136 V C 0.077 176.378 176.094 0.345 0.000 1.052 136 V CA -0.612 61.851 62.300 0.271 0.000 0.885 136 V CB 2.182 34.122 31.823 0.195 0.000 0.999 136 V HN 0.844 nan 8.190 nan 0.000 0.424 137 T N 0.597 115.304 114.554 0.255 0.000 2.929 137 T HA 0.814 5.164 4.350 -0.001 0.000 0.284 137 T C -0.127 174.765 174.700 0.320 0.000 1.014 137 T CA -0.452 61.819 62.100 0.285 0.000 1.051 137 T CB 1.804 70.762 68.868 0.150 0.000 1.028 137 T HN 0.864 nan 8.240 nan 0.000 0.485 138 T N -1.252 113.562 114.554 0.433 0.000 2.916 138 T HA 0.653 5.003 4.350 -0.001 0.000 0.292 138 T C -0.324 174.586 174.700 0.349 0.000 1.055 138 T CA -0.886 61.447 62.100 0.389 0.000 1.009 138 T CB 1.716 70.880 68.868 0.494 0.000 1.118 138 T HN 0.728 nan 8.240 nan 0.000 0.497 139 S N 1.677 117.538 115.700 0.269 0.000 2.508 139 S HA 0.552 5.022 4.470 -0.001 0.000 0.284 139 S C 0.577 175.346 174.600 0.282 0.000 1.192 139 S CA -0.143 58.171 58.200 0.190 0.000 1.070 139 S CB -0.457 62.815 63.200 0.119 0.000 1.004 139 S HN 0.900 nan 8.310 nan 0.000 0.493 140 N N 2.743 121.567 118.700 0.207 0.000 1.742 140 N HA -0.278 4.462 4.740 -0.001 0.000 0.162 140 N C 0.799 176.793 175.510 0.806 0.000 0.678 140 N CA 2.251 55.524 53.050 0.372 0.000 1.210 140 N CB -1.663 36.974 38.487 0.249 0.000 1.358 140 N HN 0.871 nan 8.380 nan 0.000 0.440 141 A N 0.988 124.153 122.820 0.575 0.000 2.308 141 A HA 0.489 4.808 4.320 -0.001 0.000 0.217 141 A C 1.126 178.876 177.584 0.278 0.000 1.216 141 A CA 0.844 53.103 52.037 0.371 0.000 0.864 141 A CB -0.631 18.387 19.000 0.030 0.000 0.902 141 A HN 0.758 nan 8.150 nan 0.000 0.499 142 G N -0.732 108.325 108.800 0.428 0.000 2.391 142 G HA2 0.280 4.239 3.960 -0.001 0.000 0.234 142 G HA3 0.280 4.239 3.960 -0.001 0.000 0.234 142 G C -0.166 174.845 174.900 0.184 0.000 1.284 142 G CA 0.753 46.068 45.100 0.359 0.000 0.873 142 G HN 0.744 nan 8.290 nan 0.000 0.549 143 C N 5.000 124.314 119.300 0.023 0.000 2.686 143 C HA 0.673 5.132 4.460 -0.001 0.000 0.318 143 C C -1.525 173.171 174.990 -0.490 0.000 1.160 143 C CA -1.670 57.132 59.018 -0.361 0.000 1.396 143 C CB 1.937 29.490 27.740 -0.312 0.000 1.924 143 C HN 0.570 nan 8.230 nan 0.000 0.471 144 P HA -0.032 nan 4.420 nan 0.000 0.226 144 P C 1.548 178.602 177.300 -0.409 0.000 1.153 144 P CA 1.094 63.845 63.100 -0.581 0.000 0.777 144 P CB 0.039 31.318 31.700 -0.702 0.000 0.794 145 L N 0.150 121.095 121.223 -0.463 0.000 2.081 145 L HA -0.171 4.169 4.340 -0.001 0.000 0.212 145 L C 2.535 179.263 176.870 -0.238 0.000 1.080 145 L CA 2.338 56.967 54.840 -0.353 0.000 0.754 145 L CB -1.947 39.831 42.059 -0.469 0.000 0.893 145 L HN 0.148 nan 8.230 nan 0.000 0.433 146 T N -3.597 110.834 114.554 -0.206 0.000 3.072 146 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 146 T C 1.196 175.818 174.700 -0.130 0.000 1.127 146 T CA 0.818 62.833 62.100 -0.141 0.000 1.107 146 T CB -0.181 68.612 68.868 -0.126 0.000 0.910 146 T HN 0.456 nan 8.240 nan 0.000 0.513 147 E N 0.865 120.979 120.200 -0.143 0.000 2.499 147 E HA 0.223 4.573 4.350 -0.001 0.000 0.199 147 E C 0.264 176.802 176.600 -0.102 0.000 1.016 147 E CA -0.436 55.898 56.400 -0.110 0.000 0.933 147 E CB 0.041 29.678 29.700 -0.105 0.000 1.050 147 E HN 0.415 nan 8.360 nan 0.000 0.462 148 N N 1.992 120.624 118.700 -0.114 0.000 2.747 148 N HA -0.190 4.550 4.740 -0.001 0.000 0.249 148 N C -1.305 174.149 175.510 -0.093 0.000 1.107 148 N CA 0.911 53.904 53.050 -0.096 0.000 0.707 148 N CB -0.820 37.626 38.487 -0.068 0.000 1.054 148 N HN 0.130 nan 8.380 nan 0.000 0.555 149 K N 0.430 120.756 120.400 -0.124 0.000 2.207 149 K HA 0.303 4.623 4.320 -0.001 0.000 0.255 149 K C -0.149 176.372 176.600 -0.132 0.000 0.941 149 K CA -0.853 55.370 56.287 -0.107 0.000 0.825 149 K CB 1.844 34.283 32.500 -0.102 0.000 1.119 149 K HN 0.088 nan 8.250 nan 0.000 0.430 150 K N 3.986 124.343 120.400 -0.073 0.000 2.234 150 K HA 0.262 4.581 4.320 -0.001 0.000 0.277 150 K C -2.374 174.211 176.600 -0.026 0.000 1.038 150 K CA -1.953 54.304 56.287 -0.051 0.000 0.888 150 K CB 0.850 33.346 32.500 -0.007 0.000 1.091 150 K HN 0.258 nan 8.250 nan 0.000 0.467 151 P HA 0.069 nan 4.420 nan 0.000 0.280 151 P C -0.157 177.280 177.300 0.229 0.000 1.244 151 P CA -0.112 62.951 63.100 -0.062 0.000 0.784 151 P CB 1.027 32.427 31.700 -0.500 0.000 0.913 152 L N 1.661 123.113 121.223 0.381 0.000 2.577 152 L HA 0.344 4.684 4.340 -0.001 0.000 0.225 152 L C 0.669 177.851 176.870 0.520 0.000 1.053 152 L CA 0.298 55.391 54.840 0.421 0.000 0.866 152 L CB 0.081 42.286 42.059 0.243 0.000 1.132 152 L HN 0.262 nan 8.230 nan 0.000 0.486 153 L N -0.829 120.724 121.223 0.549 0.000 2.505 153 L HA 0.636 4.976 4.340 -0.001 0.000 0.259 153 L C -1.051 176.099 176.870 0.466 0.000 0.952 153 L CA 0.079 55.162 54.840 0.405 0.000 0.840 153 L CB 2.421 44.450 42.059 -0.050 0.000 1.358 153 L HN -0.181 nan 8.230 nan 0.000 0.409 154 T N 3.666 118.468 114.554 0.413 0.000 2.912 154 T HA 0.704 5.053 4.350 -0.001 0.000 0.299 154 T C -1.736 173.239 174.700 0.459 0.000 1.052 154 T CA -0.224 61.973 62.100 0.160 0.000 0.996 154 T CB 0.552 69.126 68.868 -0.490 0.000 1.070 154 T HN 0.281 nan 8.240 nan 0.000 0.465 155 F N 3.051 123.057 119.950 0.093 0.000 2.426 155 F HA 0.378 4.905 4.527 -0.001 0.000 0.348 155 F C 0.485 176.190 175.800 -0.157 0.000 1.124 155 F CA -1.905 56.108 58.000 0.022 0.000 1.008 155 F CB 1.313 40.242 39.000 -0.118 0.000 1.139 155 F HN 0.508 nan 8.300 nan 0.000 0.452 156 D N 2.678 122.918 120.400 -0.267 0.000 2.383 156 D HA 0.224 4.863 4.640 -0.001 0.000 0.252 156 D C 0.600 176.670 176.300 -0.383 0.000 1.166 156 D CA 0.234 53.651 54.000 -0.971 0.000 0.879 156 D CB 1.327 41.190 40.800 -1.562 0.000 1.164 156 D HN 0.352 nan 8.370 nan 0.000 0.462 157 V N 1.276 120.957 119.914 -0.388 0.000 3.253 157 V HA 0.364 4.484 4.120 -0.001 0.000 0.320 157 V C 0.207 176.228 176.094 -0.122 0.000 1.442 157 V CA -0.953 61.303 62.300 -0.073 0.000 1.097 157 V CB -1.056 30.746 31.823 -0.034 0.000 1.008 157 V HN 0.286 nan 8.190 nan 0.000 0.463 158 W N 1.941 122.845 121.300 -0.659 0.000 2.231 158 W HA 0.253 4.914 4.660 0.001 0.000 0.341 158 W C 1.631 177.656 176.519 -0.823 0.000 1.298 158 W CA 0.521 57.419 57.345 -0.745 0.000 1.266 158 W CB 0.301 29.093 29.460 -1.113 0.000 1.172 158 W HN 0.266 nan 8.180 nan 0.000 0.568 159 E N 0.745 120.606 120.200 -0.565 0.000 2.118 159 E HA -0.306 4.043 4.350 -0.001 0.000 0.195 159 E C 2.082 178.178 176.600 -0.839 0.000 0.992 159 E CA 1.738 57.605 56.400 -0.889 0.000 0.804 159 E CB -0.371 28.973 29.700 -0.593 0.000 0.741 159 E HN 0.676 nan 8.360 nan 0.000 0.458 160 H N -0.231 118.564 119.070 -0.458 0.000 2.460 160 H HA -0.041 4.514 4.556 -0.000 0.000 0.297 160 H C 1.856 176.814 175.328 -0.616 0.000 1.103 160 H CA 0.970 56.725 56.048 -0.489 0.000 1.292 160 H CB -0.135 29.258 29.762 -0.615 0.000 1.376 160 H HN 0.143 nan 8.280 nan 0.000 0.531 161 A N 1.129 123.545 122.820 -0.674 0.000 2.014 161 A HA -0.111 4.209 4.320 -0.001 0.000 0.218 161 A C 1.694 179.083 177.584 -0.325 0.000 1.163 161 A CA 1.190 52.935 52.037 -0.487 0.000 0.652 161 A CB -0.655 18.113 19.000 -0.387 0.000 0.808 161 A HN 0.780 nan 8.150 nan 0.000 0.449 162 Y N -6.905 113.110 120.300 -0.475 0.000 2.448 162 Y HA 0.397 4.947 4.550 -0.001 0.000 0.257 162 Y C 1.627 177.494 175.900 -0.054 0.000 1.089 162 Y CA -0.584 57.288 58.100 -0.380 0.000 1.245 162 Y CB -0.299 37.622 38.460 -0.898 0.000 1.282 162 Y HN 0.065 nan 8.280 nan 0.000 0.529 163 Y N 1.500 121.583 120.300 -0.361 0.000 2.224 163 Y HA -0.142 4.408 4.550 -0.001 0.000 0.289 163 Y C 2.091 177.946 175.900 -0.075 0.000 1.146 163 Y CA 2.137 60.110 58.100 -0.212 0.000 1.182 163 Y CB -0.064 38.213 38.460 -0.304 0.000 0.983 163 Y HN 0.155 nan 8.280 nan 0.000 0.524 164 I N -0.237 120.342 120.570 0.016 0.000 2.286 164 I HA -0.321 3.849 4.170 -0.001 0.000 0.248 164 I C 1.410 177.477 176.117 -0.083 0.000 1.115 164 I CA 1.628 62.915 61.300 -0.021 0.000 1.392 164 I CB -0.262 37.742 38.000 0.005 0.000 1.065 164 I HN 0.233 nan 8.210 nan 0.000 0.418 165 D N -0.977 119.363 120.400 -0.100 0.000 2.338 165 D HA -0.020 4.619 4.640 -0.001 0.000 0.208 165 D C 1.160 177.112 176.300 -0.580 0.000 0.997 165 D CA 1.132 54.939 54.000 -0.322 0.000 0.880 165 D CB 0.289 40.883 40.800 -0.345 0.000 0.980 165 D HN 0.382 nan 8.370 nan 0.000 0.509 166 Y N -0.135 120.138 120.300 -0.044 0.000 2.610 166 Y HA 0.229 4.779 4.550 -0.001 0.000 0.254 166 Y C 1.067 176.864 175.900 -0.172 0.000 1.110 166 Y CA -0.567 57.503 58.100 -0.051 0.000 1.238 166 Y CB 0.684 39.160 38.460 0.026 0.000 1.322 166 Y HN -0.329 nan 8.280 nan 0.000 0.547 167 R N 1.038 121.351 120.500 -0.312 0.000 3.772 167 R HA -0.313 4.026 4.340 -0.001 0.000 0.480 167 R C 1.103 177.012 176.300 -0.651 0.000 0.241 167 R CA 1.743 57.287 56.100 -0.926 0.000 1.508 167 R CB -1.646 28.331 30.300 -0.538 0.000 0.956 167 R HN 0.549 nan 8.270 nan 0.000 0.583 168 N N 1.904 120.433 118.700 -0.285 0.000 2.521 168 N HA 0.032 4.772 4.740 -0.001 0.000 0.188 168 N C 0.393 175.969 175.510 0.109 0.000 1.146 168 N CA 1.029 54.150 53.050 0.118 0.000 0.893 168 N CB 0.075 38.653 38.487 0.152 0.000 0.975 168 N HN 0.553 nan 8.380 nan 0.000 0.451 169 A N 1.522 124.370 122.820 0.047 0.000 3.048 169 A HA 0.134 4.453 4.320 -0.001 0.000 0.264 169 A C 1.663 179.169 177.584 -0.131 0.000 1.796 169 A CA -0.552 51.487 52.037 0.004 0.000 1.445 169 A CB -0.725 18.309 19.000 0.057 0.000 1.074 169 A HN 0.310 nan 8.150 nan 0.000 0.621 170 R N 0.978 121.305 120.500 -0.287 0.000 2.117 170 R HA -0.135 4.205 4.340 -0.001 0.000 0.243 170 R C -1.054 175.041 176.300 -0.342 0.000 1.143 170 R CA 2.059 57.786 56.100 -0.622 0.000 0.968 170 R CB -0.826 29.119 30.300 -0.592 0.000 0.863 170 R HN 0.442 nan 8.270 nan 0.000 0.444 171 P HA -0.165 nan 4.420 nan 0.000 0.216 171 P C 0.635 177.843 177.300 -0.153 0.000 1.150 171 P CA 1.296 64.317 63.100 -0.133 0.000 0.837 171 P CB -0.003 31.659 31.700 -0.064 0.000 0.786 172 K N -1.228 119.076 120.400 -0.159 0.000 2.057 172 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 172 K C 2.171 178.507 176.600 -0.440 0.000 1.050 172 K CA 1.355 57.552 56.287 -0.151 0.000 0.935 172 K CB -1.445 31.078 32.500 0.039 0.000 0.715 172 K HN 0.239 nan 8.250 nan 0.000 0.439 173 Y N 2.244 121.935 120.300 -1.015 0.000 2.097 173 Y HA -0.262 4.288 4.550 -0.001 0.000 0.282 173 Y C 2.108 177.616 175.900 -0.654 0.000 1.152 173 Y CA 1.325 58.672 58.100 -1.255 0.000 1.136 173 Y CB -0.612 37.194 38.460 -1.091 0.000 0.975 173 Y HN -0.224 nan 8.280 nan 0.000 0.498 174 V N 1.081 120.587 119.914 -0.680 0.000 2.295 174 V HA -0.310 3.810 4.120 -0.001 0.000 0.246 174 V C 2.460 178.348 176.094 -0.344 0.000 1.049 174 V CA 2.283 64.219 62.300 -0.606 0.000 1.024 174 V CB -0.818 30.871 31.823 -0.224 0.000 0.648 174 V HN 0.550 nan 8.190 nan 0.000 0.447 175 E N 0.399 120.524 120.200 -0.124 0.000 2.058 175 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 175 E C 2.192 178.832 176.600 0.067 0.000 0.997 175 E CA 1.598 58.061 56.400 0.105 0.000 0.801 175 E CB -0.241 29.491 29.700 0.053 0.000 0.746 175 E HN 0.561 nan 8.360 nan 0.000 0.450 176 A N 0.938 123.685 122.820 -0.122 0.000 2.015 176 A HA -0.088 4.232 4.320 -0.001 0.000 0.219 176 A C 2.199 179.682 177.584 -0.169 0.000 1.163 176 A CA 0.729 52.723 52.037 -0.073 0.000 0.646 176 A CB -0.512 18.487 19.000 -0.002 0.000 0.806 176 A HN 0.328 nan 8.150 nan 0.000 0.448 177 L N -2.204 118.727 121.223 -0.487 0.000 2.079 177 L HA -0.240 4.099 4.340 -0.001 0.000 0.210 177 L C 2.480 179.078 176.870 -0.454 0.000 1.081 177 L CA 1.300 55.721 54.840 -0.697 0.000 0.752 177 L CB -0.519 40.650 42.059 -1.483 0.000 0.896 177 L HN 0.651 nan 8.230 nan 0.000 0.433 178 W N 0.410 121.655 121.300 -0.092 0.000 2.331 178 W HA -0.241 4.418 4.660 -0.001 0.000 0.291 178 W C 2.158 178.730 176.519 0.088 0.000 1.214 178 W CA 0.629 58.028 57.345 0.090 0.000 1.228 178 W CB -0.400 29.146 29.460 0.145 0.000 1.135 178 W HN 0.192 nan 8.180 nan 0.000 0.537 179 D N 0.164 120.696 120.400 0.220 0.000 2.263 179 D HA -0.121 4.519 4.640 -0.001 0.000 0.208 179 D C 1.717 178.066 176.300 0.081 0.000 0.971 179 D CA 1.467 55.554 54.000 0.146 0.000 0.867 179 D CB -0.389 40.462 40.800 0.086 0.000 0.929 179 D HN 0.402 nan 8.370 nan 0.000 0.492 180 I N -3.262 117.306 120.570 -0.003 0.000 4.147 180 I HA 0.180 4.349 4.170 -0.001 0.000 0.329 180 I C 0.027 176.078 176.117 -0.111 0.000 1.424 180 I CA -0.364 60.891 61.300 -0.075 0.000 1.127 180 I CB 0.515 38.423 38.000 -0.154 0.000 1.128 180 I HN -0.387 nan 8.210 nan 0.000 0.417 181 V N 3.445 123.312 119.914 -0.078 0.000 2.540 181 V HA -0.055 4.064 4.120 -0.001 0.000 0.297 181 V C 0.597 176.563 176.094 -0.213 0.000 1.024 181 V CA 0.423 62.598 62.300 -0.208 0.000 1.105 181 V CB 0.189 31.830 31.823 -0.303 0.000 0.938 181 V HN 0.446 nan 8.190 nan 0.000 0.482 182 N N 4.732 123.307 118.700 -0.208 0.000 2.663 182 N HA 0.105 4.844 4.740 -0.001 0.000 0.250 182 N C 0.463 175.942 175.510 -0.052 0.000 1.129 182 N CA -0.186 52.827 53.050 -0.061 0.000 0.995 182 N CB 0.161 38.638 38.487 -0.017 0.000 1.324 182 N HN 0.678 nan 8.380 nan 0.000 0.512 183 W N 1.369 122.744 121.300 0.124 0.000 2.525 183 W HA -0.011 4.648 4.660 -0.001 0.000 0.259 183 W C 2.178 178.754 176.519 0.095 0.000 1.253 183 W CA 0.037 57.447 57.345 0.108 0.000 1.262 183 W CB 0.180 29.689 29.460 0.083 0.000 1.122 183 W HN 0.586 nan 8.180 nan 0.000 0.607 184 Q N -0.139 119.831 119.800 0.285 0.000 2.049 184 Q HA -0.222 4.117 4.340 -0.001 0.000 0.198 184 Q C 2.151 178.268 176.000 0.195 0.000 0.971 184 Q CA 1.589 57.519 55.803 0.212 0.000 0.833 184 Q CB -0.568 28.274 28.738 0.174 0.000 0.896 184 Q HN 0.334 nan 8.270 nan 0.000 0.434 185 F N 0.628 120.601 119.950 0.038 0.000 2.102 185 F HA -0.210 4.317 4.527 -0.001 0.000 0.298 185 F C 1.931 177.741 175.800 0.017 0.000 1.105 185 F CA 1.353 59.348 58.000 -0.008 0.000 1.239 185 F CB -0.370 38.573 39.000 -0.095 0.000 0.991 185 F HN -0.102 nan 8.300 nan 0.000 0.474 186 V N -0.337 119.591 119.914 0.024 0.000 2.332 186 V HA -0.331 3.788 4.120 -0.001 0.000 0.248 186 V C 2.470 178.589 176.094 0.040 0.000 1.055 186 V CA 2.161 64.447 62.300 -0.024 0.000 1.038 186 V CB -1.208 30.612 31.823 -0.006 0.000 0.651 186 V HN 0.377 nan 8.190 nan 0.000 0.450 187 S N -0.619 115.152 115.700 0.119 0.000 2.383 187 S HA -0.203 4.267 4.470 -0.001 0.000 0.227 187 S C 1.935 176.607 174.600 0.120 0.000 1.026 187 S CA 1.508 59.800 58.200 0.153 0.000 0.981 187 S CB -0.259 63.035 63.200 0.157 0.000 0.818 187 S HN 0.705 nan 8.310 nan 0.000 0.472 188 E N 0.756 120.967 120.200 0.017 0.000 2.106 188 E HA -0.117 4.233 4.350 -0.001 0.000 0.192 188 E C 2.301 178.858 176.600 -0.071 0.000 0.984 188 E CA 0.806 57.193 56.400 -0.022 0.000 0.806 188 E CB -0.038 29.637 29.700 -0.041 0.000 0.750 188 E HN 0.345 nan 8.360 nan 0.000 0.458 189 Q N -0.181 119.509 119.800 -0.184 0.000 2.167 189 Q HA -0.140 4.199 4.340 -0.001 0.000 0.202 189 Q C 1.970 177.987 176.000 0.029 0.000 0.970 189 Q CA 0.908 56.641 55.803 -0.117 0.000 0.855 189 Q CB -0.362 28.262 28.738 -0.190 0.000 0.911 189 Q HN 0.300 nan 8.270 nan 0.000 0.438 190 F N 1.556 121.481 119.950 -0.042 0.000 2.186 190 F HA 0.071 4.598 4.527 -0.001 0.000 0.299 190 F C 0.779 176.577 175.800 -0.003 0.000 1.090 190 F CA 0.328 58.326 58.000 -0.005 0.000 1.307 190 F CB -0.324 38.682 39.000 0.010 0.000 1.019 190 F HN -0.059 nan 8.300 nan 0.000 0.489 191 A N 1.922 124.725 122.820 -0.028 0.000 2.580 191 A HA 0.282 4.602 4.320 -0.001 0.000 0.244 191 A C -0.145 177.341 177.584 -0.163 0.000 1.045 191 A CA 0.602 52.583 52.037 -0.093 0.000 0.761 191 A CB -0.747 18.257 19.000 0.007 0.000 0.962 191 A HN 0.663 nan 8.150 nan 0.000 0.512 192 D N 0.000 120.284 120.400 -0.193 0.000 6.856 192 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 192 D CA 0.000 53.898 54.000 -0.171 0.000 0.868 192 D CB 0.000 40.734 40.800 -0.110 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683