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 2vx6_1_A DATA FIRST_RESID 53 DATA SEQUENCE LPALIDTQAT AETRALYRNL AKLRYKHLLF GHEDSLAYGV HWEGDMDRSD DATA SEQUENCE VRDVTGANPA VYGWELGGLE LGHTANLDAV NFEKMQHWIK AGYSRGGVIT DATA SEQUENCE ISWHVFNPVS GGNSWDKTPA VHELIPGGAR HATLKAYLDT FVAFNEGLAD DATA SEQUENCE VDAQGNKHYP PIIFRPWHEH NGDWFWWGKG HASEQDYIAL WRFTVHYLRD DATA SEQUENCE EKKLRNLIYA YSPDRSRIDM ANFEAGYLYG YPGDAYVDII GLDNYWDVGH DATA SEQUENCE EANTASADEQ KAALTASLKQ LVQIARSKGK IAALTETGNN RLTIDNFWTE DATA SEQUENCE RLLGPISADA DASEIAYVMV WRNANLAREK SEQFFAPFPG QATADDFKRF DATA SEQUENCE YQSEVVLFED ELPPLYR 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 53 L HA 0.000 nan 4.340 nan 0.000 0.249 53 L C 0.000 176.930 176.870 0.101 0.000 1.165 53 L CA 0.000 54.888 54.840 0.081 0.000 0.813 53 L CB 0.000 42.105 42.059 0.076 0.000 0.961 54 P HA 0.415 nan 4.420 nan 0.000 0.269 54 P C -0.719 176.774 177.300 0.322 0.000 1.209 54 P CA 0.122 63.327 63.100 0.175 0.000 0.776 54 P CB 0.836 32.562 31.700 0.045 0.000 0.876 55 A N 2.762 125.784 122.820 0.337 0.000 2.342 55 A HA 0.547 4.868 4.320 0.000 0.000 0.323 55 A C -0.088 177.598 177.584 0.170 0.000 1.125 55 A CA -0.934 51.257 52.037 0.257 0.000 0.785 55 A CB 0.599 19.683 19.000 0.140 0.000 1.221 55 A HN 0.572 nan 8.150 nan 0.000 0.463 56 L N 2.728 123.952 121.223 0.001 0.000 2.467 56 L HA 0.116 4.457 4.340 0.000 0.000 0.270 56 L C 1.880 178.717 176.870 -0.054 0.000 1.205 56 L CA -0.077 54.642 54.840 -0.200 0.000 0.828 56 L CB 0.641 42.575 42.059 -0.209 0.000 1.101 56 L HN 0.892 nan 8.230 nan 0.000 0.479 57 I N -1.962 118.582 120.570 -0.043 0.000 2.614 57 I HA -0.055 4.115 4.170 0.000 0.000 0.258 57 I C 0.669 176.767 176.117 -0.031 0.000 1.189 57 I CA 0.789 62.065 61.300 -0.039 0.000 1.462 57 I CB -0.179 37.779 38.000 -0.069 0.000 1.092 57 I HN 0.528 nan 8.210 nan 0.000 0.442 58 D N 2.560 122.965 120.400 0.007 0.000 2.411 58 D HA 0.066 4.706 4.640 0.000 0.000 0.225 58 D C 1.449 177.751 176.300 0.003 0.000 1.156 58 D CA 0.166 54.174 54.000 0.014 0.000 0.874 58 D CB 1.174 42.003 40.800 0.048 0.000 1.034 58 D HN 0.314 nan 8.370 nan 0.000 0.502 59 T N 0.741 115.294 114.554 -0.001 0.000 3.051 59 T HA -0.136 4.214 4.350 0.000 0.000 0.269 59 T C 1.058 175.765 174.700 0.012 0.000 1.127 59 T CA 0.969 63.074 62.100 0.007 0.000 1.107 59 T CB -0.034 68.837 68.868 0.004 0.000 0.898 59 T HN 0.427 nan 8.240 nan 0.000 0.517 60 Q N 0.454 120.257 119.800 0.005 0.000 2.155 60 Q HA 0.566 4.906 4.340 0.000 0.000 0.220 60 Q C 0.557 176.559 176.000 0.002 0.000 0.819 60 Q CA -0.472 55.333 55.803 0.003 0.000 1.032 60 Q CB 0.769 29.502 28.738 -0.008 0.000 1.151 60 Q HN 0.633 nan 8.270 nan 0.000 0.487 61 A N 1.659 124.485 122.820 0.009 0.000 2.555 61 A HA 0.133 4.453 4.320 0.000 0.000 0.233 61 A C 0.839 178.438 177.584 0.025 0.000 1.060 61 A CA 0.186 52.229 52.037 0.009 0.000 0.759 61 A CB 0.027 19.038 19.000 0.019 0.000 0.995 61 A HN 0.376 nan 8.150 nan 0.000 0.506 62 T N -0.438 114.129 114.554 0.021 0.000 2.855 62 T HA 0.347 4.697 4.350 0.000 0.000 0.322 62 T C 1.407 176.162 174.700 0.092 0.000 1.088 62 T CA 0.140 62.270 62.100 0.050 0.000 1.104 62 T CB 0.601 69.506 68.868 0.061 0.000 0.996 62 T HN 1.485 nan 8.240 nan 0.000 0.549 63 A N 1.361 124.246 122.820 0.109 0.000 1.908 63 A HA -0.097 4.223 4.320 0.000 0.000 0.218 63 A C 2.225 179.917 177.584 0.180 0.000 1.181 63 A CA 1.921 54.037 52.037 0.132 0.000 0.627 63 A CB -1.027 18.052 19.000 0.132 0.000 0.818 63 A HN 0.936 nan 8.150 nan 0.000 0.445 64 E N -0.612 119.717 120.200 0.215 0.000 2.106 64 E HA -0.068 4.282 4.350 0.000 0.000 0.192 64 E C 2.097 178.903 176.600 0.344 0.000 0.984 64 E CA 1.648 58.237 56.400 0.315 0.000 0.806 64 E CB -0.522 29.351 29.700 0.288 0.000 0.750 64 E HN 0.606 nan 8.360 nan 0.000 0.458 65 T N 0.400 115.085 114.554 0.219 0.000 2.812 65 T HA -0.059 4.292 4.350 0.000 0.000 0.264 65 T C 1.774 176.591 174.700 0.195 0.000 1.042 65 T CA 0.982 63.194 62.100 0.187 0.000 1.140 65 T CB -0.110 68.811 68.868 0.088 0.000 0.870 65 T HN 0.078 nan 8.240 nan 0.000 0.445 66 R N 1.021 121.621 120.500 0.166 0.000 2.081 66 R HA 0.018 4.358 4.340 0.000 0.000 0.235 66 R C 2.831 179.253 176.300 0.202 0.000 1.131 66 R CA 1.308 57.512 56.100 0.173 0.000 0.960 66 R CB -0.494 29.887 30.300 0.134 0.000 0.856 66 R HN 0.364 nan 8.270 nan 0.000 0.436 67 A N 1.322 124.257 122.820 0.192 0.000 1.902 67 A HA -0.166 4.154 4.320 0.000 0.000 0.217 67 A C 2.092 179.756 177.584 0.133 0.000 1.181 67 A CA 1.092 53.226 52.037 0.161 0.000 0.623 67 A CB -0.502 18.602 19.000 0.174 0.000 0.818 67 A HN 0.244 nan 8.150 nan 0.000 0.443 68 L N -1.689 119.638 121.223 0.174 0.000 2.012 68 L HA -0.178 4.162 4.340 0.000 0.000 0.210 68 L C 2.294 179.266 176.870 0.170 0.000 1.073 68 L CA 2.433 57.333 54.840 0.100 0.000 0.748 68 L CB -0.983 41.207 42.059 0.217 0.000 0.891 68 L HN 0.489 nan 8.230 nan 0.000 0.431 69 Y N 0.378 120.738 120.300 0.100 0.000 2.181 69 Y HA -0.238 4.312 4.550 0.000 0.000 0.288 69 Y C 2.936 178.890 175.900 0.090 0.000 1.146 69 Y CA 2.191 60.356 58.100 0.108 0.000 1.164 69 Y CB -0.280 38.253 38.460 0.122 0.000 0.982 69 Y HN 0.257 nan 8.280 nan 0.000 0.515 70 R N 0.059 120.654 120.500 0.158 0.000 2.081 70 R HA -0.174 4.167 4.340 0.000 0.000 0.235 70 R C 1.837 178.150 176.300 0.023 0.000 1.131 70 R CA 1.819 57.961 56.100 0.069 0.000 0.960 70 R CB -0.271 30.092 30.300 0.106 0.000 0.856 70 R HN 0.334 nan 8.270 nan 0.000 0.436 71 N N 0.628 119.345 118.700 0.029 0.000 2.216 71 N HA -0.101 4.639 4.740 0.000 0.000 0.183 71 N C 1.880 177.389 175.510 -0.002 0.000 1.017 71 N CA 0.960 54.015 53.050 0.008 0.000 0.861 71 N CB -0.092 38.383 38.487 -0.020 0.000 0.986 71 N HN 0.263 nan 8.380 nan 0.000 0.428 72 L N 0.800 122.018 121.223 -0.009 0.000 2.083 72 L HA -0.101 4.239 4.340 0.000 0.000 0.209 72 L C 2.395 179.219 176.870 -0.075 0.000 1.083 72 L CA 1.022 55.857 54.840 -0.008 0.000 0.752 72 L CB -0.462 41.622 42.059 0.041 0.000 0.899 72 L HN 0.103 nan 8.230 nan 0.000 0.433 73 A N -0.015 122.725 122.820 -0.134 0.000 1.972 73 A HA -0.194 4.126 4.320 0.000 0.000 0.219 73 A C 2.321 179.875 177.584 -0.049 0.000 1.169 73 A CA 1.533 53.475 52.037 -0.158 0.000 0.635 73 A CB -0.238 18.660 19.000 -0.169 0.000 0.810 73 A HN 0.335 nan 8.150 nan 0.000 0.446 74 K N -0.614 119.806 120.400 0.032 0.000 2.076 74 K HA 0.144 4.465 4.320 0.000 0.000 0.204 74 K C 1.700 178.396 176.600 0.160 0.000 1.051 74 K CA 0.986 57.358 56.287 0.140 0.000 0.949 74 K CB -0.236 32.325 32.500 0.101 0.000 0.726 74 K HN 0.408 nan 8.250 nan 0.000 0.443 75 L N 1.351 122.623 121.223 0.082 0.000 2.313 75 L HA -0.065 4.275 4.340 0.000 0.000 0.214 75 L C 2.427 179.353 176.870 0.093 0.000 1.119 75 L CA 0.642 55.556 54.840 0.124 0.000 0.809 75 L CB -0.287 41.825 42.059 0.089 0.000 0.933 75 L HN 0.194 nan 8.230 nan 0.000 0.449 76 R N -0.781 119.675 120.500 -0.073 0.000 2.152 76 R HA -0.194 4.146 4.340 0.000 0.000 0.232 76 R C 1.860 178.039 176.300 -0.203 0.000 1.117 76 R CA 1.411 57.407 56.100 -0.173 0.000 0.981 76 R CB -0.795 29.317 30.300 -0.315 0.000 0.870 76 R HN 0.244 nan 8.270 nan 0.000 0.451 77 Y N 1.512 121.821 120.300 0.015 0.000 2.200 77 Y HA -0.016 4.534 4.550 0.000 0.000 0.290 77 Y C 1.844 177.710 175.900 -0.056 0.000 1.137 77 Y CA 1.336 59.426 58.100 -0.016 0.000 1.163 77 Y CB 0.077 38.528 38.460 -0.015 0.000 0.988 77 Y HN 0.023 nan 8.280 nan 0.000 0.518 78 K N -1.752 118.676 120.400 0.047 0.000 2.373 78 K HA 0.144 4.464 4.320 0.000 0.000 0.200 78 K C -0.293 175.987 176.600 -0.533 0.000 1.054 78 K CA 0.136 56.294 56.287 -0.215 0.000 1.065 78 K CB 0.535 32.881 32.500 -0.258 0.000 0.886 78 K HN 0.197 nan 8.250 nan 0.000 0.546 79 H N -0.424 118.664 119.070 0.030 0.000 2.985 79 H HA 0.367 4.923 4.556 0.000 0.000 0.360 79 H C -1.589 173.757 175.328 0.030 0.000 1.221 79 H CA -1.014 55.046 56.048 0.020 0.000 1.121 79 H CB 2.131 31.907 29.762 0.023 0.000 1.854 79 H HN -0.162 nan 8.280 nan 0.000 0.551 80 L N 2.216 123.557 121.223 0.197 0.000 2.441 80 L HA 0.296 4.636 4.340 0.000 0.000 0.270 80 L C -1.592 175.401 176.870 0.205 0.000 0.973 80 L CA -0.545 54.398 54.840 0.171 0.000 0.842 80 L CB 1.036 43.178 42.059 0.137 0.000 1.239 80 L HN 0.296 nan 8.230 nan 0.000 0.406 81 L N 4.946 126.306 121.223 0.228 0.000 2.380 81 L HA 0.349 4.690 4.340 0.000 0.000 0.273 81 L C -0.389 176.644 176.870 0.271 0.000 1.138 81 L CA 0.477 55.445 54.840 0.214 0.000 0.832 81 L CB 0.535 42.685 42.059 0.152 0.000 1.124 81 L HN 0.535 nan 8.230 nan 0.000 0.454 82 F N 2.080 122.066 119.950 0.061 0.000 2.408 82 F HA 0.719 5.246 4.527 0.000 0.000 0.344 82 F C 0.501 176.239 175.800 -0.104 0.000 1.112 82 F CA -0.534 57.481 58.000 0.024 0.000 1.096 82 F CB 1.091 39.982 39.000 -0.182 0.000 1.129 82 F HN 0.423 nan 8.300 nan 0.000 0.486 83 G N 4.264 112.501 108.800 -0.939 0.000 2.498 83 G HA2 0.420 4.380 3.960 0.000 0.000 0.312 83 G HA3 0.420 4.380 3.960 0.000 0.000 0.312 83 G C -2.170 172.177 174.900 -0.921 0.000 1.230 83 G CA -0.599 44.022 45.100 -0.798 0.000 0.968 83 G HN 0.881 nan 8.290 nan 0.000 0.481 84 H N 0.473 119.146 119.070 -0.662 0.000 2.865 84 H HA 0.366 4.922 4.556 0.000 0.000 0.362 84 H C -1.189 173.889 175.328 -0.416 0.000 1.114 84 H CA -0.577 55.223 56.048 -0.413 0.000 1.208 84 H CB 2.787 32.397 29.762 -0.254 0.000 1.727 84 H HN 0.496 nan 8.280 nan 0.000 0.534 85 E N 2.797 122.570 120.200 -0.712 0.000 2.338 85 E HA 0.070 4.420 4.350 0.000 0.000 0.272 85 E C -0.457 175.419 176.600 -1.207 0.000 1.029 85 E CA 0.114 55.945 56.400 -0.949 0.000 0.872 85 E CB 0.344 29.352 29.700 -1.154 0.000 1.015 85 E HN 0.649 nan 8.360 nan 0.000 0.417 86 D N 2.377 122.016 120.400 -1.267 0.000 2.772 86 D HA -0.197 4.443 4.640 0.000 0.000 0.233 86 D C 0.517 176.114 176.300 -1.171 0.000 1.143 86 D CA 1.160 54.379 54.000 -1.301 0.000 0.700 86 D CB -1.465 38.773 40.800 -0.936 0.000 1.076 86 D HN 0.323 nan 8.370 nan 0.000 0.430 87 S N -1.305 113.811 115.700 -0.973 0.000 2.402 87 S HA 0.012 4.482 4.470 0.000 0.000 0.229 87 S C 1.736 176.223 174.600 -0.189 0.000 1.021 87 S CA 0.683 58.632 58.200 -0.419 0.000 0.974 87 S CB 0.161 63.325 63.200 -0.059 0.000 0.800 87 S HN 0.481 nan 8.310 nan 0.000 0.484 88 L N 0.263 121.313 121.223 -0.288 0.000 2.585 88 L HA 0.321 4.662 4.340 0.000 0.000 0.226 88 L C 2.365 178.747 176.870 -0.814 0.000 1.113 88 L CA 0.512 55.145 54.840 -0.345 0.000 0.876 88 L CB -0.234 41.557 42.059 -0.447 0.000 1.072 88 L HN 0.281 nan 8.230 nan 0.000 0.468 89 A N 0.151 122.448 122.820 -0.872 0.000 1.930 89 A HA 0.056 4.376 4.320 0.000 0.000 0.215 89 A C 0.492 177.767 177.584 -0.516 0.000 1.176 89 A CA 1.122 52.617 52.037 -0.903 0.000 0.632 89 A CB -0.020 18.724 19.000 -0.427 0.000 0.819 89 A HN 0.452 nan 8.150 nan 0.000 0.445 90 Y N -5.222 114.687 120.300 -0.653 0.000 2.774 90 Y HA 0.590 5.140 4.550 0.000 0.000 0.346 90 Y C -0.156 174.973 175.900 -1.285 0.000 1.222 90 Y CA -1.318 56.022 58.100 -1.267 0.000 1.088 90 Y CB 0.021 38.080 38.460 -0.668 0.000 1.354 90 Y HN 0.310 nan 8.280 nan 0.000 0.455 91 G N -0.095 107.817 108.800 -1.479 0.000 3.022 91 G HA2 0.488 4.448 3.960 0.000 0.000 0.284 91 G HA3 0.488 4.448 3.960 0.000 0.000 0.284 91 G C -0.312 174.310 174.900 -0.463 0.000 1.375 91 G CA -0.449 44.273 45.100 -0.630 0.000 0.902 91 G HN 0.769 nan 8.290 nan 0.000 0.538 92 V N 0.386 120.062 119.914 -0.396 0.000 2.392 92 V HA -0.103 4.017 4.120 0.000 0.000 0.249 92 V C 1.606 177.256 176.094 -0.741 0.000 1.059 92 V CA 1.604 63.511 62.300 -0.654 0.000 1.051 92 V CB -0.577 30.564 31.823 -1.136 0.000 0.658 92 V HN 0.651 nan 8.190 nan 0.000 0.455 93 H N -1.894 116.995 119.070 -0.301 0.000 2.674 93 H HA 0.187 4.743 4.556 0.000 0.000 0.274 93 H C -0.092 175.281 175.328 0.075 0.000 1.121 93 H CA -0.155 55.807 56.048 -0.143 0.000 1.132 93 H CB 0.463 30.123 29.762 -0.169 0.000 1.606 93 H HN 0.675 nan 8.280 nan 0.000 0.558 94 W N 0.223 121.539 121.300 0.027 0.000 3.213 94 W HA 0.658 5.318 4.660 0.000 0.000 0.318 94 W C -1.797 174.773 176.519 0.084 0.000 1.248 94 W CA -0.837 56.541 57.345 0.055 0.000 1.187 94 W CB 1.675 31.171 29.460 0.061 0.000 1.403 94 W HN -0.044 nan 8.180 nan 0.000 0.556 95 E N 0.620 120.987 120.200 0.278 0.000 2.381 95 E HA 0.461 4.812 4.350 0.000 0.000 0.286 95 E C 0.203 177.018 176.600 0.359 0.000 0.960 95 E CA 0.258 56.772 56.400 0.190 0.000 0.793 95 E CB 1.533 31.237 29.700 0.007 0.000 1.225 95 E HN 0.992 nan 8.360 nan 0.000 0.420 96 G N 3.908 112.976 108.800 0.448 0.000 2.699 96 G HA2 -0.195 3.765 3.960 0.000 0.000 0.198 96 G HA3 -0.195 3.765 3.960 0.000 0.000 0.198 96 G C -0.142 174.986 174.900 0.381 0.000 1.033 96 G CA -0.116 45.196 45.100 0.353 0.000 0.728 96 G HN 0.592 nan 8.290 nan 0.000 0.484 97 D N 1.446 122.102 120.400 0.428 0.000 2.493 97 D HA 0.215 4.855 4.640 0.000 0.000 0.240 97 D C 1.588 178.126 176.300 0.397 0.000 1.142 97 D CA 0.013 54.166 54.000 0.255 0.000 0.872 97 D CB 0.564 41.340 40.800 -0.039 0.000 1.173 97 D HN 0.087 nan 8.370 nan 0.000 0.467 98 M N 2.049 121.837 119.600 0.314 0.000 2.561 98 M HA 0.011 4.491 4.480 0.000 0.000 0.238 98 M C 0.240 176.862 176.300 0.536 0.000 1.131 98 M CA 0.436 56.003 55.300 0.445 0.000 1.046 98 M CB -0.453 32.241 32.600 0.156 0.000 1.532 98 M HN 0.286 nan 8.290 nan 0.000 0.497 99 D N 0.754 121.339 120.400 0.308 0.000 2.823 99 D HA 0.288 4.928 4.640 0.000 0.000 0.255 99 D C -0.813 175.522 176.300 0.059 0.000 1.257 99 D CA -0.010 54.131 54.000 0.234 0.000 0.803 99 D CB 0.841 41.757 40.800 0.194 0.000 1.384 99 D HN 0.061 nan 8.370 nan 0.000 0.541 100 R N 0.562 121.058 120.500 -0.006 0.000 2.707 100 R HA 0.750 5.090 4.340 0.000 0.000 0.272 100 R C -1.830 174.468 176.300 -0.003 0.000 1.011 100 R CA -0.693 55.261 56.100 -0.243 0.000 0.893 100 R CB 1.882 31.644 30.300 -0.897 0.000 1.233 100 R HN 0.118 nan 8.270 nan 0.000 0.464 101 S N 1.036 116.775 115.700 0.065 0.000 2.543 101 S HA 0.196 4.666 4.470 0.000 0.000 0.271 101 S C -0.301 174.480 174.600 0.303 0.000 1.148 101 S CA -0.706 57.685 58.200 0.319 0.000 0.914 101 S CB 1.608 64.960 63.200 0.253 0.000 1.096 101 S HN 0.696 nan 8.310 nan 0.000 0.471 102 D N 2.708 123.381 120.400 0.456 0.000 2.158 102 D HA -0.115 4.525 4.640 0.000 0.000 0.197 102 D C 2.016 178.435 176.300 0.198 0.000 0.995 102 D CA 1.364 55.570 54.000 0.344 0.000 0.846 102 D CB -0.128 40.866 40.800 0.323 0.000 0.941 102 D HN 0.360 nan 8.370 nan 0.000 0.456 103 V N 0.512 120.540 119.914 0.189 0.000 2.343 103 V HA -0.204 3.917 4.120 0.000 0.000 0.247 103 V C 2.541 178.781 176.094 0.243 0.000 1.051 103 V CA 1.552 64.004 62.300 0.253 0.000 1.036 103 V CB -0.365 31.646 31.823 0.314 0.000 0.654 103 V HN 0.155 nan 8.190 nan 0.000 0.451 104 R N -0.195 120.410 120.500 0.175 0.000 2.090 104 R HA -0.148 4.192 4.340 0.000 0.000 0.228 104 R C 1.988 178.313 176.300 0.041 0.000 1.110 104 R CA 1.580 57.736 56.100 0.093 0.000 0.973 104 R CB -0.267 30.088 30.300 0.091 0.000 0.869 104 R HN 0.488 nan 8.270 nan 0.000 0.440 105 D N -0.155 120.281 120.400 0.061 0.000 2.178 105 D HA -0.118 4.522 4.640 0.000 0.000 0.201 105 D C 1.800 178.123 176.300 0.038 0.000 0.980 105 D CA 0.962 54.983 54.000 0.036 0.000 0.842 105 D CB 0.125 40.957 40.800 0.054 0.000 0.948 105 D HN 0.097 nan 8.370 nan 0.000 0.472 106 V N 0.421 120.374 119.914 0.065 0.000 2.379 106 V HA -0.109 4.012 4.120 0.000 0.000 0.243 106 V C 2.462 178.538 176.094 -0.030 0.000 1.035 106 V CA 2.013 64.346 62.300 0.055 0.000 1.035 106 V CB -0.319 31.582 31.823 0.130 0.000 0.673 106 V HN 0.343 nan 8.190 nan 0.000 0.457 107 T N -3.662 110.822 114.554 -0.116 0.000 3.014 107 T HA 0.349 4.699 4.350 0.000 0.000 0.250 107 T C 1.581 176.001 174.700 -0.467 0.000 1.060 107 T CA 1.077 62.911 62.100 -0.443 0.000 1.040 107 T CB 0.937 69.251 68.868 -0.923 0.000 0.971 107 T HN 0.912 nan 8.240 nan 0.000 0.497 108 G N 1.197 109.857 108.800 -0.232 0.000 2.176 108 G HA2 0.076 4.036 3.960 0.000 0.000 0.253 108 G HA3 0.076 4.036 3.960 0.000 0.000 0.253 108 G C 0.183 175.018 174.900 -0.109 0.000 0.979 108 G CA -0.182 44.831 45.100 -0.144 0.000 0.641 108 G HN 1.338 nan 8.290 nan 0.000 0.530 109 A N -0.459 122.264 122.820 -0.161 0.000 2.435 109 A HA 0.779 5.099 4.320 0.000 0.000 0.304 109 A C -0.115 177.585 177.584 0.193 0.000 1.064 109 A CA -0.235 51.818 52.037 0.027 0.000 0.727 109 A CB 0.864 19.886 19.000 0.038 0.000 1.284 109 A HN 0.392 nan 8.150 nan 0.000 0.415 110 N N 2.163 120.991 118.700 0.213 0.000 2.444 110 N HA 0.358 5.098 4.740 0.000 0.000 0.255 110 N C -2.415 173.171 175.510 0.127 0.000 1.255 110 N CA -0.825 52.341 53.050 0.193 0.000 0.933 110 N CB 0.586 39.216 38.487 0.239 0.000 1.143 110 N HN 0.488 nan 8.380 nan 0.000 0.453 111 P HA -0.049 nan 4.420 nan 0.000 0.269 111 P C -0.358 176.715 177.300 -0.379 0.000 1.215 111 P CA 0.015 62.914 63.100 -0.335 0.000 0.780 111 P CB 0.743 32.166 31.700 -0.463 0.000 0.898 112 A N 2.766 125.444 122.820 -0.237 0.000 1.929 112 A HA 0.045 4.365 4.320 0.000 0.000 0.216 112 A C 0.966 178.454 177.584 -0.160 0.000 1.176 112 A CA 1.280 53.257 52.037 -0.099 0.000 0.628 112 A CB -0.453 18.556 19.000 0.015 0.000 0.816 112 A HN 0.438 nan 8.150 nan 0.000 0.444 113 V N -0.139 119.595 119.914 -0.301 0.000 2.448 113 V HA 0.390 4.510 4.120 0.000 0.000 0.295 113 V C -1.393 174.491 176.094 -0.351 0.000 1.025 113 V CA -0.609 61.542 62.300 -0.248 0.000 0.859 113 V CB 0.994 32.639 31.823 -0.297 0.000 0.988 113 V HN 0.368 nan 8.190 nan 0.000 0.431 114 Y N 2.405 122.655 120.300 -0.084 0.000 2.342 114 Y HA 0.664 5.214 4.550 0.000 0.000 0.338 114 Y C 0.881 176.618 175.900 -0.272 0.000 0.965 114 Y CA -0.441 57.551 58.100 -0.180 0.000 1.159 114 Y CB 1.854 40.366 38.460 0.086 0.000 1.157 114 Y HN 0.715 nan 8.280 nan 0.000 0.486 115 G N 2.526 111.095 108.800 -0.386 0.000 2.377 115 G HA2 0.473 4.434 3.960 0.000 0.000 0.299 115 G HA3 0.473 4.434 3.960 0.000 0.000 0.299 115 G C -1.527 172.924 174.900 -0.747 0.000 1.150 115 G CA -0.422 44.459 45.100 -0.365 0.000 0.847 115 G HN 0.677 nan 8.290 nan 0.000 0.501 116 W N -0.224 121.061 121.300 -0.025 0.000 3.029 116 W HA 0.596 5.256 4.660 0.000 0.000 0.339 116 W C -0.405 176.105 176.519 -0.015 0.000 1.198 116 W CA -0.749 56.584 57.345 -0.019 0.000 1.148 116 W CB 2.440 31.943 29.460 0.072 0.000 1.451 116 W HN 0.533 nan 8.180 nan 0.000 0.564 117 E N 0.782 121.152 120.200 0.283 0.000 2.278 117 E HA 0.394 4.744 4.350 0.000 0.000 0.272 117 E C -0.967 175.729 176.600 0.161 0.000 0.890 117 E CA -0.375 56.143 56.400 0.196 0.000 0.770 117 E CB 1.340 31.177 29.700 0.229 0.000 1.212 117 E HN 0.541 nan 8.360 nan 0.000 0.415 118 L N 2.766 123.963 121.223 -0.042 0.000 2.585 118 L HA 0.419 4.759 4.340 0.000 0.000 0.226 118 L C 1.203 178.131 176.870 0.097 0.000 1.113 118 L CA 0.065 54.742 54.840 -0.271 0.000 0.876 118 L CB 0.258 41.523 42.059 -1.323 0.000 1.072 118 L HN 0.688 nan 8.230 nan 0.000 0.468 119 G N 0.044 109.098 108.800 0.424 0.000 2.150 119 G HA2 0.276 4.236 3.960 0.000 0.000 0.250 119 G HA3 0.276 4.236 3.960 0.000 0.000 0.250 119 G C 1.077 176.418 174.900 0.735 0.000 1.179 119 G CA 0.617 46.132 45.100 0.691 0.000 0.934 119 G HN 0.447 nan 8.290 nan 0.000 0.453 120 G N 1.750 110.953 108.800 0.670 0.000 2.284 120 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 120 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 120 G C 1.285 176.223 174.900 0.063 0.000 1.009 120 G CA 0.647 45.881 45.100 0.223 0.000 0.625 120 G HN 1.180 nan 8.290 nan 0.000 0.501 121 L N 2.024 123.340 121.223 0.155 0.000 2.043 121 L HA 0.001 4.342 4.340 0.000 0.000 0.212 121 L C 2.855 179.646 176.870 -0.130 0.000 1.075 121 L CA 3.126 57.786 54.840 -0.300 0.000 0.752 121 L CB -0.283 41.331 42.059 -0.742 0.000 0.891 121 L HN 0.576 nan 8.230 nan 0.000 0.432 122 E N -0.321 119.869 120.200 -0.016 0.000 2.338 122 E HA -0.210 4.141 4.350 0.000 0.000 0.197 122 E C 1.796 178.229 176.600 -0.278 0.000 1.007 122 E CA 1.291 57.592 56.400 -0.165 0.000 0.849 122 E CB -0.564 28.775 29.700 -0.602 0.000 0.774 122 E HN 0.627 nan 8.360 nan 0.000 0.506 123 L N 0.099 121.111 121.223 -0.351 0.000 2.607 123 L HA 0.280 4.620 4.340 0.000 0.000 0.228 123 L C 1.268 178.027 176.870 -0.185 0.000 1.123 123 L CA 0.274 54.892 54.840 -0.369 0.000 0.890 123 L CB -0.081 41.490 42.059 -0.812 0.000 1.103 123 L HN 0.311 nan 8.230 nan 0.000 0.468 124 G N -0.031 108.714 108.800 -0.093 0.000 2.153 124 G HA2 -0.282 3.678 3.960 0.000 0.000 0.252 124 G HA3 -0.282 3.678 3.960 0.000 0.000 0.252 124 G C 0.140 175.154 174.900 0.190 0.000 0.994 124 G CA -0.045 45.084 45.100 0.048 0.000 0.698 124 G HN 0.549 nan 8.290 nan 0.000 0.521 125 H N -0.042 119.096 119.070 0.114 0.000 2.790 125 H HA 0.309 4.866 4.556 0.000 0.000 0.358 125 H C 2.076 177.588 175.328 0.307 0.000 1.103 125 H CA 0.359 56.510 56.048 0.172 0.000 1.426 125 H CB 0.905 30.767 29.762 0.168 0.000 1.424 125 H HN 0.324 nan 8.280 nan 0.000 0.599 126 T N -0.278 114.474 114.554 0.329 0.000 3.023 126 T HA 0.210 4.560 4.350 0.000 0.000 0.266 126 T C 0.742 175.570 174.700 0.213 0.000 1.093 126 T CA 0.331 62.599 62.100 0.280 0.000 1.129 126 T CB 0.303 69.252 68.868 0.137 0.000 0.899 126 T HN 0.580 nan 8.240 nan 0.000 0.491 127 A N 1.852 124.707 122.820 0.058 0.000 2.515 127 A HA 0.679 4.999 4.320 0.000 0.000 0.296 127 A C -0.108 177.267 177.584 -0.350 0.000 1.094 127 A CA -0.996 50.837 52.037 -0.341 0.000 0.718 127 A CB 1.213 20.129 19.000 -0.140 0.000 1.307 127 A HN 0.408 nan 8.150 nan 0.000 0.408 128 N N 0.077 118.389 118.700 -0.646 0.000 2.328 128 N HA 0.149 4.889 4.740 0.000 0.000 0.277 128 N C 1.054 176.667 175.510 0.172 0.000 1.286 128 N CA 0.167 53.157 53.050 -0.100 0.000 0.949 128 N CB -0.094 38.361 38.487 -0.052 0.000 1.136 128 N HN 1.030 nan 8.380 nan 0.000 0.550 129 L N -3.951 117.476 121.223 0.341 0.000 2.456 129 L HA 0.194 4.534 4.340 0.000 0.000 0.224 129 L C -0.100 176.905 176.870 0.226 0.000 1.148 129 L CA 1.417 56.495 54.840 0.396 0.000 0.825 129 L CB -0.240 42.111 42.059 0.487 0.000 0.937 129 L HN 0.263 nan 8.230 nan 0.000 0.450 130 D N 0.839 121.333 120.400 0.155 0.000 2.424 130 D HA 0.317 4.957 4.640 0.000 0.000 0.220 130 D C 1.232 177.547 176.300 0.024 0.000 1.150 130 D CA 0.703 54.748 54.000 0.075 0.000 0.831 130 D CB 1.007 41.862 40.800 0.091 0.000 0.981 130 D HN 0.404 nan 8.370 nan 0.000 0.500 131 A N -0.110 122.730 122.820 0.033 0.000 2.905 131 A HA -0.201 4.119 4.320 0.000 0.000 0.260 131 A C 0.410 178.008 177.584 0.023 0.000 1.398 131 A CA 0.312 52.350 52.037 0.002 0.000 0.840 131 A CB -2.209 16.781 19.000 -0.016 0.000 1.059 131 A HN 0.166 nan 8.150 nan 0.000 0.647 132 V N 2.162 122.096 119.914 0.034 0.000 2.408 132 V HA 0.173 4.293 4.120 0.000 0.000 0.267 132 V C 1.069 177.092 176.094 -0.119 0.000 1.047 132 V CA -0.155 62.206 62.300 0.103 0.000 0.937 132 V CB 1.085 33.052 31.823 0.239 0.000 0.999 132 V HN 0.653 nan 8.190 nan 0.000 0.472 133 N N 3.503 122.194 118.700 -0.014 0.000 2.447 133 N HA 0.017 4.757 4.740 0.000 0.000 0.263 133 N C 0.673 176.142 175.510 -0.069 0.000 1.226 133 N CA 0.062 53.063 53.050 -0.083 0.000 0.906 133 N CB 0.561 39.037 38.487 -0.018 0.000 1.060 133 N HN 0.468 nan 8.380 nan 0.000 0.468 134 F N 2.214 122.232 119.950 0.114 0.000 2.186 134 F HA -0.082 4.445 4.527 0.001 0.000 0.299 134 F C 2.440 178.290 175.800 0.084 0.000 1.090 134 F CA 0.815 58.917 58.000 0.170 0.000 1.307 134 F CB -0.318 38.815 39.000 0.222 0.000 1.019 134 F HN 0.654 nan 8.300 nan 0.000 0.489 135 E N 0.633 120.923 120.200 0.150 0.000 2.077 135 E HA -0.212 4.139 4.350 0.000 0.000 0.193 135 E C 2.072 178.579 176.600 -0.156 0.000 0.989 135 E CA 1.232 57.620 56.400 -0.019 0.000 0.800 135 E CB 0.008 29.682 29.700 -0.043 0.000 0.746 135 E HN 0.352 nan 8.360 nan 0.000 0.452 136 K N 0.186 120.440 120.400 -0.244 0.000 2.097 136 K HA -0.143 4.177 4.320 0.000 0.000 0.206 136 K C 2.267 178.517 176.600 -0.583 0.000 1.049 136 K CA 1.426 57.337 56.287 -0.627 0.000 0.933 136 K CB -0.201 31.802 32.500 -0.829 0.000 0.717 136 K HN 0.253 nan 8.250 nan 0.000 0.442 137 M N 1.261 120.764 119.600 -0.162 0.000 2.108 137 M HA -0.285 4.196 4.480 0.000 0.000 0.261 137 M C 2.007 178.160 176.300 -0.244 0.000 1.066 137 M CA 1.744 56.961 55.300 -0.137 0.000 1.107 137 M CB 0.006 32.661 32.600 0.092 0.000 1.356 137 M HN 0.138 nan 8.290 nan 0.000 0.406 138 Q N -1.293 118.405 119.800 -0.170 0.000 2.084 138 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 138 Q C 1.942 177.798 176.000 -0.241 0.000 0.978 138 Q CA 2.156 57.778 55.803 -0.301 0.000 0.844 138 Q CB -0.472 28.031 28.738 -0.390 0.000 0.898 138 Q HN 0.708 nan 8.270 nan 0.000 0.426 139 H N -0.586 118.283 119.070 -0.335 0.000 2.352 139 H HA -0.181 4.375 4.556 0.000 0.000 0.299 139 H C 1.493 176.689 175.328 -0.221 0.000 1.097 139 H CA 1.824 57.679 56.048 -0.321 0.000 1.311 139 H CB 0.007 29.495 29.762 -0.457 0.000 1.377 139 H HN 0.296 nan 8.280 nan 0.000 0.504 140 W N 0.504 121.713 121.300 -0.152 0.000 2.388 140 W HA -0.056 4.604 4.660 0.000 0.000 0.294 140 W C 2.344 178.679 176.519 -0.306 0.000 1.212 140 W CA 0.724 57.950 57.345 -0.198 0.000 1.271 140 W CB -0.722 28.628 29.460 -0.183 0.000 1.126 140 W HN 0.326 nan 8.180 nan 0.000 0.535 141 I N 0.556 121.006 120.570 -0.201 0.000 2.179 141 I HA -0.339 3.832 4.170 0.000 0.000 0.242 141 I C 2.385 178.455 176.117 -0.077 0.000 1.088 141 I CA 1.522 62.727 61.300 -0.160 0.000 1.357 141 I CB -0.494 37.385 38.000 -0.202 0.000 1.051 141 I HN -0.133 nan 8.210 nan 0.000 0.409 142 K N 0.696 121.017 120.400 -0.132 0.000 2.097 142 K HA -0.145 4.175 4.320 0.000 0.000 0.206 142 K C 2.245 178.793 176.600 -0.088 0.000 1.049 142 K CA 1.472 57.706 56.287 -0.088 0.000 0.933 142 K CB -0.244 32.160 32.500 -0.160 0.000 0.717 142 K HN 0.324 nan 8.250 nan 0.000 0.442 143 A N 1.190 123.901 122.820 -0.181 0.000 1.873 143 A HA -0.081 4.239 4.320 0.000 0.000 0.215 143 A C 2.430 179.976 177.584 -0.064 0.000 1.186 143 A CA 1.901 53.852 52.037 -0.144 0.000 0.616 143 A CB -1.182 17.732 19.000 -0.144 0.000 0.823 143 A HN 0.418 nan 8.150 nan 0.000 0.442 144 G N -1.681 107.040 108.800 -0.132 0.000 2.418 144 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 144 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 144 G C 1.568 176.530 174.900 0.103 0.000 1.158 144 G CA 1.300 46.279 45.100 -0.201 0.000 0.771 144 G HN 0.566 nan 8.290 nan 0.000 0.545 145 Y N 2.204 122.488 120.300 -0.026 0.000 2.181 145 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 145 Y C 2.966 178.857 175.900 -0.016 0.000 1.146 145 Y CA 1.534 59.631 58.100 -0.004 0.000 1.164 145 Y CB -0.369 38.035 38.460 -0.094 0.000 0.982 145 Y HN 0.215 nan 8.280 nan 0.000 0.515 146 S N 0.195 115.794 115.700 -0.168 0.000 2.419 146 S HA -0.130 4.340 4.470 0.000 0.000 0.233 146 S C 1.769 176.284 174.600 -0.141 0.000 1.016 146 S CA 1.216 59.272 58.200 -0.240 0.000 0.974 146 S CB -0.243 62.877 63.200 -0.133 0.000 0.786 146 S HN 0.479 nan 8.310 nan 0.000 0.492 147 R N 0.098 120.581 120.500 -0.029 0.000 2.310 147 R HA 0.166 4.506 4.340 0.000 0.000 0.202 147 R C 1.456 177.811 176.300 0.091 0.000 0.933 147 R CA 0.550 56.679 56.100 0.048 0.000 1.054 147 R CB 0.098 30.468 30.300 0.118 0.000 0.985 147 R HN 0.463 nan 8.270 nan 0.000 0.489 148 G N 0.139 108.994 108.800 0.090 0.000 2.176 148 G HA2 -0.224 3.737 3.960 0.000 0.000 0.232 148 G HA3 -0.224 3.737 3.960 0.000 0.000 0.232 148 G C 0.432 175.546 174.900 0.356 0.000 0.986 148 G CA -0.299 44.934 45.100 0.223 0.000 0.643 148 G HN 0.530 nan 8.290 nan 0.000 0.522 149 G N -0.894 108.134 108.800 0.379 0.000 2.634 149 G HA2 0.572 4.533 3.960 0.000 0.000 0.255 149 G HA3 0.572 4.533 3.960 0.000 0.000 0.255 149 G C 0.135 175.353 174.900 0.530 0.000 1.205 149 G CA 0.307 45.680 45.100 0.454 0.000 0.884 149 G HN 0.979 nan 8.290 nan 0.000 0.549 150 V N 1.275 121.431 119.914 0.402 0.000 2.532 150 V HA 0.374 4.494 4.120 0.000 0.000 0.295 150 V C -0.163 176.127 176.094 0.326 0.000 1.041 150 V CA -0.731 61.770 62.300 0.335 0.000 0.926 150 V CB 1.567 33.455 31.823 0.108 0.000 0.992 150 V HN 0.437 nan 8.190 nan 0.000 0.457 151 I N 3.154 123.895 120.570 0.285 0.000 2.378 151 I HA 0.514 4.684 4.170 0.000 0.000 0.291 151 I C 0.060 176.296 176.117 0.200 0.000 0.992 151 I CA -0.010 61.462 61.300 0.288 0.000 1.154 151 I CB 1.494 39.644 38.000 0.250 0.000 1.315 151 I HN 0.658 nan 8.210 nan 0.000 0.448 152 T N 7.188 121.860 114.554 0.196 0.000 2.893 152 T HA 0.781 5.131 4.350 0.000 0.000 0.293 152 T C -0.940 173.868 174.700 0.179 0.000 1.027 152 T CA -0.366 61.824 62.100 0.149 0.000 0.988 152 T CB 1.232 70.147 68.868 0.078 0.000 1.043 152 T HN 0.364 nan 8.240 nan 0.000 0.461 153 I N 3.897 124.552 120.570 0.142 0.000 2.499 153 I HA 0.408 4.578 4.170 0.000 0.000 0.288 153 I C 0.258 176.337 176.117 -0.064 0.000 1.048 153 I CA -0.818 60.539 61.300 0.095 0.000 1.062 153 I CB 2.327 40.391 38.000 0.107 0.000 1.238 153 I HN 0.733 nan 8.210 nan 0.000 0.426 154 S N 4.464 120.136 115.700 -0.046 0.000 2.747 154 S HA 0.625 5.095 4.470 0.000 0.000 0.300 154 S C -1.321 173.243 174.600 -0.060 0.000 1.121 154 S CA -0.601 57.508 58.200 -0.153 0.000 0.995 154 S CB 2.433 65.574 63.200 -0.099 0.000 1.113 154 S HN 0.652 nan 8.310 nan 0.000 0.547 155 W N 1.869 122.946 121.300 -0.373 0.000 2.527 155 W HA 0.314 4.974 4.660 0.000 0.000 0.293 155 W C -1.676 174.642 176.519 -0.336 0.000 1.036 155 W CA -1.050 56.098 57.345 -0.328 0.000 1.233 155 W CB -0.114 29.012 29.460 -0.556 0.000 1.116 155 W HN 0.886 nan 8.180 nan 0.000 0.335 156 H N 2.673 121.881 119.070 0.230 0.000 3.092 156 H HA 0.273 4.830 4.556 0.000 0.000 0.263 156 H C 0.559 175.983 175.328 0.161 0.000 1.611 156 H CA 0.158 56.269 56.048 0.105 0.000 1.457 156 H CB 0.075 29.889 29.762 0.087 0.000 1.731 156 H HN -0.105 nan 8.280 nan 0.000 0.532 157 V N 3.783 123.734 119.914 0.061 0.000 2.585 157 V HA -0.062 4.058 4.120 0.000 0.000 0.296 157 V C 0.767 177.220 176.094 0.598 0.000 1.035 157 V CA 0.047 62.439 62.300 0.153 0.000 1.084 157 V CB -0.362 31.382 31.823 -0.131 0.000 0.953 157 V HN 0.505 nan 8.190 nan 0.000 0.483 158 F N 3.098 123.293 119.950 0.409 0.000 2.496 158 F HA 0.106 4.633 4.527 0.000 0.000 0.344 158 F C 1.207 177.302 175.800 0.491 0.000 1.155 158 F CA 0.106 58.371 58.000 0.441 0.000 1.302 158 F CB 0.299 39.449 39.000 0.249 0.000 1.159 158 F HN 0.486 nan 8.300 nan 0.000 0.595 159 N N 4.334 123.293 118.700 0.431 0.000 2.420 159 N HA 0.064 4.804 4.740 0.000 0.000 0.262 159 N C -1.733 173.748 175.510 -0.048 0.000 1.144 159 N CA -1.449 51.485 53.050 -0.194 0.000 0.952 159 N CB 1.148 39.510 38.487 -0.208 0.000 1.081 159 N HN 0.208 nan 8.380 nan 0.000 0.480 160 P HA -0.054 nan 4.420 nan 0.000 0.225 160 P C 1.311 178.571 177.300 -0.067 0.000 1.156 160 P CA 0.486 63.581 63.100 -0.008 0.000 0.787 160 P CB 0.605 32.217 31.700 -0.147 0.000 0.802 161 V N 1.106 120.930 119.914 -0.150 0.000 2.407 161 V HA -0.134 3.987 4.120 0.000 0.000 0.245 161 V C 2.732 178.804 176.094 -0.037 0.000 1.041 161 V CA 2.534 64.774 62.300 -0.100 0.000 1.040 161 V CB -1.209 30.538 31.823 -0.125 0.000 0.671 161 V HN 0.312 nan 8.190 nan 0.000 0.455 162 S N -0.948 114.739 115.700 -0.022 0.000 2.497 162 S HA 0.309 4.779 4.470 0.000 0.000 0.218 162 S C 1.724 176.376 174.600 0.085 0.000 1.023 162 S CA 0.857 59.076 58.200 0.032 0.000 0.913 162 S CB 0.907 64.130 63.200 0.038 0.000 0.800 162 S HN 1.108 nan 8.310 nan 0.000 0.505 163 G N 0.945 109.818 108.800 0.121 0.000 2.179 163 G HA2 -0.130 3.830 3.960 0.000 0.000 0.260 163 G HA3 -0.130 3.830 3.960 0.000 0.000 0.260 163 G C 0.546 175.636 174.900 0.317 0.000 0.977 163 G CA 0.063 45.282 45.100 0.197 0.000 0.641 163 G HN 1.068 nan 8.290 nan 0.000 0.533 164 G N 0.237 109.202 108.800 0.275 0.000 2.653 164 G HA2 0.505 4.465 3.960 0.000 0.000 0.265 164 G HA3 0.505 4.465 3.960 0.000 0.000 0.265 164 G C 0.516 175.667 174.900 0.419 0.000 1.237 164 G CA 0.429 45.723 45.100 0.323 0.000 0.946 164 G HN 1.059 nan 8.290 nan 0.000 0.522 165 N N -1.957 116.916 118.700 0.287 0.000 2.431 165 N HA 0.146 4.886 4.740 0.000 0.000 0.289 165 N C 1.265 176.924 175.510 0.247 0.000 1.277 165 N CA 0.024 53.063 53.050 -0.017 0.000 0.972 165 N CB 0.196 38.693 38.487 0.015 0.000 1.143 165 N HN 0.193 nan 8.380 nan 0.000 0.578 166 S N -1.655 114.121 115.700 0.126 0.000 2.442 166 S HA -0.051 4.420 4.470 0.000 0.000 0.236 166 S C 0.802 175.391 174.600 -0.019 0.000 1.007 166 S CA 0.598 58.779 58.200 -0.031 0.000 0.965 166 S CB -0.417 62.408 63.200 -0.624 0.000 0.773 166 S HN 0.535 nan 8.310 nan 0.000 0.504 167 W N 1.662 123.110 121.300 0.246 0.000 3.256 167 W HA 0.234 4.894 4.660 0.001 0.000 0.269 167 W C 0.415 177.006 176.519 0.121 0.000 1.310 167 W CA -0.542 56.915 57.345 0.186 0.000 1.673 167 W CB -0.197 29.350 29.460 0.146 0.000 1.115 167 W HN 0.207 nan 8.180 nan 0.000 0.686 168 D N 1.588 122.195 120.400 0.346 0.000 2.338 168 D HA 0.037 4.677 4.640 0.000 0.000 0.255 168 D C 0.604 176.993 176.300 0.148 0.000 1.237 168 D CA 0.415 54.542 54.000 0.213 0.000 0.883 168 D CB 0.977 41.896 40.800 0.198 0.000 1.087 168 D HN 0.022 nan 8.370 nan 0.000 0.485 169 K N 1.798 122.197 120.400 -0.002 0.000 2.476 169 K HA 0.066 4.386 4.320 0.000 0.000 0.196 169 K C 0.432 176.936 176.600 -0.160 0.000 1.025 169 K CA -0.046 56.090 56.287 -0.252 0.000 1.138 169 K CB 0.217 32.360 32.500 -0.595 0.000 0.860 169 K HN 0.321 nan 8.250 nan 0.000 0.515 170 T N 4.034 118.564 114.554 -0.041 0.000 2.866 170 T HA 0.020 4.370 4.350 0.000 0.000 0.293 170 T C -2.399 172.286 174.700 -0.024 0.000 1.005 170 T CA -0.835 61.247 62.100 -0.030 0.000 1.162 170 T CB 0.271 69.116 68.868 -0.039 0.000 0.968 170 T HN -0.017 nan 8.240 nan 0.000 0.530 171 P HA 0.273 nan 4.420 nan 0.000 0.268 171 P C -0.134 177.164 177.300 -0.004 0.000 1.204 171 P CA -0.023 63.120 63.100 0.071 0.000 0.768 171 P CB 0.706 32.453 31.700 0.080 0.000 0.842 172 A N 2.341 125.175 122.820 0.024 0.000 2.167 172 A HA 0.071 4.391 4.320 0.000 0.000 0.184 172 A C 1.607 179.199 177.584 0.014 0.000 1.675 172 A CA 0.255 52.222 52.037 -0.117 0.000 1.215 172 A CB -0.549 18.107 19.000 -0.573 0.000 1.427 172 A HN 0.289 nan 8.150 nan 0.000 0.457 173 V N 0.250 120.287 119.914 0.206 0.000 2.295 173 V HA -0.280 3.840 4.120 0.000 0.000 0.246 173 V C 2.382 178.515 176.094 0.065 0.000 1.049 173 V CA 2.622 65.024 62.300 0.169 0.000 1.024 173 V CB -0.922 31.029 31.823 0.213 0.000 0.648 173 V HN 0.804 nan 8.190 nan 0.000 0.447 174 H N 0.461 119.534 119.070 0.004 0.000 2.422 174 H HA -0.143 4.413 4.556 0.000 0.000 0.298 174 H C 2.261 177.549 175.328 -0.067 0.000 1.098 174 H CA 1.860 57.888 56.048 -0.034 0.000 1.315 174 H CB 0.135 29.886 29.762 -0.017 0.000 1.382 174 H HN 0.417 nan 8.280 nan 0.000 0.523 175 E N -0.237 119.938 120.200 -0.041 0.000 2.285 175 E HA -0.051 4.299 4.350 0.000 0.000 0.194 175 E C 2.185 178.693 176.600 -0.153 0.000 0.997 175 E CA 0.493 56.825 56.400 -0.114 0.000 0.845 175 E CB 0.219 29.875 29.700 -0.073 0.000 0.782 175 E HN 0.539 nan 8.360 nan 0.000 0.491 176 L N 1.153 122.290 121.223 -0.142 0.000 2.249 176 L HA 0.129 4.470 4.340 0.000 0.000 0.207 176 L C 1.643 178.437 176.870 -0.128 0.000 1.090 176 L CA -0.010 54.743 54.840 -0.145 0.000 0.802 176 L CB -0.168 41.816 42.059 -0.125 0.000 0.947 176 L HN 0.081 nan 8.230 nan 0.000 0.453 177 I N -2.076 118.366 120.570 -0.213 0.000 3.060 177 I HA 0.204 4.375 4.170 0.000 0.000 0.285 177 I C -2.123 173.632 176.117 -0.603 0.000 1.190 177 I CA -2.069 59.037 61.300 -0.323 0.000 1.363 177 I CB -0.453 37.385 38.000 -0.269 0.000 1.396 177 I HN -0.234 nan 8.210 nan 0.000 0.607 178 P HA 0.047 nan 4.420 nan 0.000 0.262 178 P C 0.702 177.641 177.300 -0.602 0.000 1.182 178 P CA 1.434 63.854 63.100 -1.134 0.000 0.761 178 P CB 0.530 31.832 31.700 -0.664 0.000 0.795 179 G N 1.883 110.375 108.800 -0.512 0.000 2.217 179 G HA2 -0.166 3.794 3.960 0.000 0.000 0.246 179 G HA3 -0.166 3.794 3.960 0.000 0.000 0.246 179 G C 0.607 175.347 174.900 -0.267 0.000 0.990 179 G CA -0.168 44.752 45.100 -0.301 0.000 0.627 179 G HN 0.889 nan 8.290 nan 0.000 0.522 180 G N -0.390 108.220 108.800 -0.317 0.000 2.476 180 G HA2 0.661 4.621 3.960 0.000 0.000 0.269 180 G HA3 0.661 4.621 3.960 0.000 0.000 0.269 180 G C 1.207 176.013 174.900 -0.156 0.000 1.195 180 G CA 0.745 45.688 45.100 -0.263 0.000 0.843 180 G HN 1.263 nan 8.290 nan 0.000 0.545 181 A N 1.380 124.126 122.820 -0.122 0.000 2.019 181 A HA -0.036 4.284 4.320 0.000 0.000 0.219 181 A C 2.137 179.669 177.584 -0.087 0.000 1.164 181 A CA 0.946 52.933 52.037 -0.085 0.000 0.644 181 A CB -0.099 18.863 19.000 -0.063 0.000 0.805 181 A HN 0.562 nan 8.150 nan 0.000 0.449 182 R N -1.668 118.767 120.500 -0.109 0.000 2.480 182 R HA 0.087 4.427 4.340 0.000 0.000 0.277 182 R C 1.208 177.411 176.300 -0.160 0.000 1.008 182 R CA 0.053 56.069 56.100 -0.140 0.000 1.090 182 R CB -0.223 29.976 30.300 -0.169 0.000 1.234 182 R HN 0.716 nan 8.270 nan 0.000 0.549 183 H N 0.918 119.841 119.070 -0.246 0.000 2.422 183 H HA -0.054 4.502 4.556 0.000 0.000 0.298 183 H C 1.819 176.979 175.328 -0.280 0.000 1.098 183 H CA 1.859 57.718 56.048 -0.315 0.000 1.315 183 H CB 0.251 29.808 29.762 -0.341 0.000 1.382 183 H HN 0.273 nan 8.280 nan 0.000 0.523 184 A N -0.933 121.741 122.820 -0.243 0.000 1.972 184 A HA -0.174 4.146 4.320 0.000 0.000 0.219 184 A C 2.482 179.909 177.584 -0.261 0.000 1.169 184 A CA 1.969 53.863 52.037 -0.238 0.000 0.635 184 A CB -0.884 18.042 19.000 -0.122 0.000 0.810 184 A HN 0.538 nan 8.150 nan 0.000 0.446 185 T N -0.034 114.342 114.554 -0.297 0.000 2.777 185 T HA -0.111 4.239 4.350 0.000 0.000 0.266 185 T C 1.815 176.193 174.700 -0.537 0.000 1.040 185 T CA 1.427 63.276 62.100 -0.419 0.000 1.141 185 T CB -0.327 68.240 68.868 -0.501 0.000 0.868 185 T HN 0.318 nan 8.240 nan 0.000 0.444 186 L N 1.333 122.282 121.223 -0.457 0.000 2.046 186 L HA -0.036 4.304 4.340 0.000 0.000 0.208 186 L C 2.182 178.913 176.870 -0.232 0.000 1.077 186 L CA 1.806 56.459 54.840 -0.312 0.000 0.747 186 L CB -0.508 41.383 42.059 -0.280 0.000 0.896 186 L HN 0.104 nan 8.230 nan 0.000 0.432 187 K N -0.686 119.471 120.400 -0.404 0.000 2.026 187 K HA -0.124 4.196 4.320 0.000 0.000 0.208 187 K C 2.084 178.653 176.600 -0.052 0.000 1.048 187 K CA 1.402 57.446 56.287 -0.405 0.000 0.929 187 K CB -0.439 31.834 32.500 -0.378 0.000 0.713 187 K HN 0.468 nan 8.250 nan 0.000 0.439 188 A N 0.869 123.680 122.820 -0.015 0.000 1.902 188 A HA -0.182 4.139 4.320 0.000 0.000 0.217 188 A C 1.924 179.684 177.584 0.293 0.000 1.181 188 A CA 1.322 53.436 52.037 0.127 0.000 0.623 188 A CB -0.697 18.360 19.000 0.095 0.000 0.818 188 A HN 0.224 nan 8.150 nan 0.000 0.443 189 Y N 0.046 120.387 120.300 0.068 0.000 2.114 189 Y HA -0.132 4.418 4.550 0.000 0.000 0.284 189 Y C 2.283 178.347 175.900 0.273 0.000 1.143 189 Y CA 0.896 59.073 58.100 0.128 0.000 1.135 189 Y CB -1.016 37.455 38.460 0.018 0.000 0.980 189 Y HN 0.197 nan 8.280 nan 0.000 0.499 190 L N -0.446 121.017 121.223 0.401 0.000 2.083 190 L HA -0.222 4.118 4.340 0.000 0.000 0.209 190 L C 1.971 179.136 176.870 0.492 0.000 1.083 190 L CA 1.293 56.431 54.840 0.497 0.000 0.752 190 L CB -0.566 41.750 42.059 0.429 0.000 0.899 190 L HN 0.107 nan 8.230 nan 0.000 0.433 191 D N -0.313 120.328 120.400 0.403 0.000 2.182 191 D HA -0.183 4.457 4.640 0.000 0.000 0.201 191 D C 2.267 178.690 176.300 0.205 0.000 0.986 191 D CA 1.969 56.138 54.000 0.282 0.000 0.847 191 D CB -0.243 40.694 40.800 0.228 0.000 0.942 191 D HN 0.426 nan 8.370 nan 0.000 0.467 192 T N -1.452 113.251 114.554 0.249 0.000 2.867 192 T HA -0.187 4.163 4.350 0.000 0.000 0.268 192 T C 1.926 176.705 174.700 0.132 0.000 1.057 192 T CA 0.576 62.771 62.100 0.157 0.000 1.136 192 T CB -0.583 68.361 68.868 0.127 0.000 0.874 192 T HN 0.067 nan 8.240 nan 0.000 0.466 193 F N 2.335 122.314 119.950 0.049 0.000 2.163 193 F HA 0.121 4.648 4.527 0.000 0.000 0.297 193 F C 2.198 177.983 175.800 -0.025 0.000 1.094 193 F CA 0.088 58.023 58.000 -0.108 0.000 1.290 193 F CB -0.717 38.182 39.000 -0.169 0.000 1.017 193 F HN 0.018 nan 8.300 nan 0.000 0.483 194 V N 0.900 120.712 119.914 -0.170 0.000 2.282 194 V HA -0.354 3.766 4.120 0.000 0.000 0.249 194 V C 2.814 178.779 176.094 -0.215 0.000 1.057 194 V CA 2.032 64.164 62.300 -0.279 0.000 1.032 194 V CB -1.772 29.979 31.823 -0.120 0.000 0.645 194 V HN 0.473 nan 8.190 nan 0.000 0.447 195 A N -0.717 122.049 122.820 -0.089 0.000 1.898 195 A HA -0.217 4.103 4.320 0.000 0.000 0.216 195 A C 2.117 179.655 177.584 -0.078 0.000 1.181 195 A CA 1.914 53.913 52.037 -0.063 0.000 0.620 195 A CB -0.704 18.288 19.000 -0.014 0.000 0.819 195 A HN 0.539 nan 8.150 nan 0.000 0.442 196 F N 1.402 121.222 119.950 -0.216 0.000 2.134 196 F HA -0.231 4.296 4.527 0.000 0.000 0.299 196 F C 2.004 177.665 175.800 -0.232 0.000 1.097 196 F CA 2.105 59.977 58.000 -0.214 0.000 1.264 196 F CB -0.314 38.560 39.000 -0.210 0.000 1.001 196 F HN 0.342 nan 8.300 nan 0.000 0.479 197 N N 0.353 118.898 118.700 -0.258 0.000 2.166 197 N HA -0.203 4.538 4.740 0.000 0.000 0.186 197 N C 1.728 177.149 175.510 -0.150 0.000 1.019 197 N CA 1.490 54.346 53.050 -0.324 0.000 0.856 197 N CB -0.290 37.816 38.487 -0.635 0.000 0.993 197 N HN 0.215 nan 8.380 nan 0.000 0.426 198 E N -0.345 119.775 120.200 -0.134 0.000 2.160 198 E HA -0.066 4.284 4.350 0.000 0.000 0.195 198 E C 1.645 178.143 176.600 -0.171 0.000 0.991 198 E CA 1.048 57.406 56.400 -0.070 0.000 0.810 198 E CB -0.803 28.849 29.700 -0.081 0.000 0.742 198 E HN 0.515 nan 8.360 nan 0.000 0.466 199 G N -0.017 108.632 108.800 -0.252 0.000 2.776 199 G HA2 -0.067 3.894 3.960 0.000 0.000 0.209 199 G HA3 -0.067 3.894 3.960 0.000 0.000 0.209 199 G C 1.315 176.017 174.900 -0.329 0.000 1.145 199 G CA -0.001 44.921 45.100 -0.297 0.000 0.791 199 G HN 0.192 nan 8.290 nan 0.000 0.530 200 L N -0.059 120.981 121.223 -0.306 0.000 2.616 200 L HA 0.376 4.717 4.340 0.000 0.000 0.229 200 L C 1.573 178.296 176.870 -0.245 0.000 1.110 200 L CA -0.348 54.337 54.840 -0.258 0.000 0.884 200 L CB 0.197 42.133 42.059 -0.205 0.000 1.115 200 L HN 0.158 nan 8.230 nan 0.000 0.481 201 A N 0.015 122.633 122.820 -0.337 0.000 2.351 201 A HA 0.420 4.740 4.320 0.000 0.000 0.257 201 A C -0.657 176.739 177.584 -0.314 0.000 1.087 201 A CA -0.160 51.557 52.037 -0.534 0.000 0.798 201 A CB 0.371 18.897 19.000 -0.791 0.000 1.033 201 A HN 0.063 nan 8.150 nan 0.000 0.488 202 D N -0.442 119.802 120.400 -0.260 0.000 2.477 202 D HA 0.607 5.247 4.640 0.000 0.000 0.234 202 D C -1.148 175.092 176.300 -0.100 0.000 1.048 202 D CA -0.165 53.751 54.000 -0.140 0.000 0.959 202 D CB 1.987 42.739 40.800 -0.079 0.000 1.408 202 D HN 0.191 nan 8.370 nan 0.000 0.496 203 V N 1.663 121.542 119.914 -0.058 0.000 2.531 203 V HA 0.232 4.352 4.120 0.000 0.000 0.301 203 V C -0.363 175.742 176.094 0.018 0.000 1.034 203 V CA -0.909 61.379 62.300 -0.019 0.000 0.865 203 V CB 1.786 33.574 31.823 -0.058 0.000 0.995 203 V HN 0.579 nan 8.190 nan 0.000 0.424 204 D N 4.339 124.790 120.400 0.085 0.000 2.433 204 D HA 0.377 5.017 4.640 0.000 0.000 0.255 204 D C 1.266 177.580 176.300 0.025 0.000 1.226 204 D CA 0.079 54.113 54.000 0.057 0.000 1.015 204 D CB 1.137 42.002 40.800 0.107 0.000 1.091 204 D HN 0.482 nan 8.370 nan 0.000 0.527 205 A N -1.032 121.796 122.820 0.013 0.000 2.070 205 A HA 0.012 4.332 4.320 0.000 0.000 0.220 205 A C 2.245 179.833 177.584 0.007 0.000 1.159 205 A CA 2.397 54.436 52.037 0.003 0.000 0.656 205 A CB -1.431 17.567 19.000 -0.002 0.000 0.800 205 A HN 0.684 nan 8.150 nan 0.000 0.453 206 Q N -1.731 118.081 119.800 0.020 0.000 2.403 206 Q HA 0.394 4.734 4.340 0.000 0.000 0.203 206 Q C 1.603 177.607 176.000 0.007 0.000 0.932 206 Q CA 1.258 57.071 55.803 0.016 0.000 0.945 206 Q CB -0.866 27.889 28.738 0.028 0.000 1.045 206 Q HN 2.059 nan 8.270 nan 0.000 0.511 207 G N 0.187 108.990 108.800 0.004 0.000 2.157 207 G HA2 -0.234 3.726 3.960 0.000 0.000 0.248 207 G HA3 -0.234 3.726 3.960 0.000 0.000 0.248 207 G C 0.037 174.919 174.900 -0.030 0.000 0.979 207 G CA 0.039 45.130 45.100 -0.014 0.000 0.650 207 G HN 0.656 nan 8.290 nan 0.000 0.529 208 N N 0.346 119.033 118.700 -0.022 0.000 2.514 208 N HA 0.474 5.215 4.740 0.000 0.000 0.277 208 N C 0.037 175.447 175.510 -0.166 0.000 1.126 208 N CA -0.279 52.711 53.050 -0.100 0.000 0.978 208 N CB 1.084 39.506 38.487 -0.109 0.000 1.106 208 N HN 0.329 nan 8.380 nan 0.000 0.461 209 K N 1.949 122.203 120.400 -0.244 0.000 2.205 209 K HA 0.210 4.531 4.320 0.000 0.000 0.279 209 K C -0.948 175.388 176.600 -0.441 0.000 1.027 209 K CA -0.399 55.725 56.287 -0.271 0.000 0.932 209 K CB 0.422 32.789 32.500 -0.222 0.000 1.032 209 K HN 0.577 nan 8.250 nan 0.000 0.466 210 H N 2.744 121.683 119.070 -0.218 0.000 2.690 210 H HA 0.289 4.845 4.556 0.001 0.000 0.368 210 H C -1.155 173.999 175.328 -0.290 0.000 1.150 210 H CA -0.578 55.397 56.048 -0.121 0.000 1.174 210 H CB 1.301 31.039 29.762 -0.040 0.000 1.684 210 H HN 0.540 nan 8.280 nan 0.000 0.538 211 Y N 0.239 120.533 120.300 -0.009 0.000 2.536 211 Y HA 0.275 4.825 4.550 0.000 0.000 0.347 211 Y C -2.226 173.458 175.900 -0.360 0.000 1.000 211 Y CA -2.437 55.569 58.100 -0.157 0.000 1.051 211 Y CB 1.786 40.139 38.460 -0.178 0.000 1.259 211 Y HN 0.426 nan 8.280 nan 0.000 0.468 212 P HA 0.146 nan 4.420 nan 0.000 0.271 212 P C -2.633 174.385 177.300 -0.470 0.000 1.220 212 P CA -1.203 61.254 63.100 -1.072 0.000 0.768 212 P CB 0.244 31.448 31.700 -0.826 0.000 0.848 213 P HA 0.164 nan 4.420 nan 0.000 0.269 213 P C -0.425 176.862 177.300 -0.023 0.000 1.209 213 P CA 0.567 63.620 63.100 -0.079 0.000 0.776 213 P CB 0.412 32.187 31.700 0.124 0.000 0.876 214 I N 2.919 123.500 120.570 0.020 0.000 2.499 214 I HA 0.324 4.495 4.170 0.000 0.000 0.288 214 I C 0.024 176.200 176.117 0.098 0.000 1.048 214 I CA -0.711 60.641 61.300 0.087 0.000 1.062 214 I CB 1.718 39.795 38.000 0.129 0.000 1.238 214 I HN 0.131 nan 8.210 nan 0.000 0.426 215 I N 6.270 126.922 120.570 0.136 0.000 2.311 215 I HA 0.097 4.267 4.170 0.000 0.000 0.297 215 I C -0.429 175.788 176.117 0.166 0.000 1.131 215 I CA -0.093 61.300 61.300 0.155 0.000 1.289 215 I CB -0.033 38.077 38.000 0.183 0.000 1.446 215 I HN 0.376 nan 8.210 nan 0.000 0.524 216 F N 7.232 127.134 119.950 -0.079 0.000 2.424 216 F HA 0.359 4.886 4.527 0.000 0.000 0.356 216 F C 0.629 176.395 175.800 -0.057 0.000 1.110 216 F CA -0.589 57.315 58.000 -0.159 0.000 1.161 216 F CB 0.477 39.277 39.000 -0.334 0.000 1.115 216 F HN 0.337 nan 8.300 nan 0.000 0.507 217 R N 8.273 128.489 120.500 -0.472 0.000 2.651 217 R HA 0.365 4.705 4.340 0.000 0.000 0.282 217 R C -2.859 173.128 176.300 -0.522 0.000 1.565 217 R CA -1.801 54.139 56.100 -0.266 0.000 1.661 217 R CB 0.469 30.752 30.300 -0.028 0.000 1.189 217 R HN 0.371 nan 8.270 nan 0.000 0.621 218 P HA 0.093 nan 4.420 nan 0.000 0.280 218 P C -0.818 176.159 177.300 -0.539 0.000 1.272 218 P CA -0.184 62.274 63.100 -1.070 0.000 0.819 218 P CB 0.425 31.186 31.700 -1.563 0.000 1.122 219 W N -0.613 120.316 121.300 -0.617 0.000 5.770 219 W HA -0.214 4.446 4.660 0.000 0.000 0.389 219 W C 1.034 177.602 176.519 0.081 0.000 1.469 219 W CA -0.099 56.776 57.345 -0.783 0.000 0.975 219 W CB -2.738 26.438 29.460 -0.473 0.000 2.622 219 W HN 0.464 nan 8.180 nan 0.000 1.500 220 H N -0.205 118.996 119.070 0.219 0.000 2.603 220 H HA 0.322 4.878 4.556 0.000 0.000 0.370 220 H C 0.976 176.666 175.328 0.603 0.000 1.225 220 H CA 0.130 56.406 56.048 0.380 0.000 1.410 220 H CB 0.504 30.388 29.762 0.204 0.000 1.495 220 H HN 0.442 nan 8.280 nan 0.000 0.602 221 E N 0.131 120.529 120.200 0.330 0.000 2.440 221 E HA -0.268 4.082 4.350 0.000 0.000 0.246 221 E C 0.823 177.300 176.600 -0.205 0.000 1.165 221 E CA 0.810 57.256 56.400 0.077 0.000 0.726 221 E CB -1.293 28.568 29.700 0.269 0.000 1.271 221 E HN 0.869 nan 8.360 nan 0.000 0.397 222 H N 0.329 119.318 119.070 -0.135 0.000 2.546 222 H HA -0.029 4.528 4.556 0.000 0.000 0.277 222 H C 1.476 176.569 175.328 -0.392 0.000 1.004 222 H CA 1.305 57.213 56.048 -0.234 0.000 1.231 222 H CB -0.023 29.455 29.762 -0.474 0.000 1.382 222 H HN 0.416 nan 8.280 nan 0.000 0.580 223 N N 1.589 119.731 118.700 -0.931 0.000 2.463 223 N HA 0.018 4.758 4.740 0.000 0.000 0.181 223 N C 1.009 176.061 175.510 -0.764 0.000 1.078 223 N CA 0.547 53.140 53.050 -0.761 0.000 0.902 223 N CB -0.369 37.706 38.487 -0.687 0.000 0.970 223 N HN 0.317 nan 8.380 nan 0.000 0.451 224 G N 0.630 108.819 108.800 -1.018 0.000 2.562 224 G HA2 0.227 4.187 3.960 0.000 0.000 0.275 224 G HA3 0.227 4.187 3.960 0.000 0.000 0.275 224 G C -0.019 174.124 174.900 -1.262 0.000 1.196 224 G CA -0.147 43.995 45.100 -1.598 0.000 0.908 224 G HN 0.331 nan 8.290 nan 0.000 0.524 225 D N -1.809 117.998 120.400 -0.988 0.000 2.462 225 D HA 0.008 4.649 4.640 0.000 0.000 0.221 225 D C 1.190 177.373 176.300 -0.194 0.000 1.173 225 D CA -0.371 53.346 54.000 -0.472 0.000 0.831 225 D CB -0.347 40.278 40.800 -0.292 0.000 1.001 225 D HN 0.638 nan 8.370 nan 0.000 0.499 226 W N -0.287 120.816 121.300 -0.328 0.000 2.640 226 W HA 0.394 5.055 4.660 0.000 0.000 0.268 226 W C -0.137 176.062 176.519 -0.533 0.000 1.263 226 W CA -0.519 56.592 57.345 -0.390 0.000 1.344 226 W CB -0.467 28.705 29.460 -0.479 0.000 1.093 226 W HN -0.315 nan 8.180 nan 0.000 0.603 227 F N 1.610 121.173 119.950 -0.646 0.000 2.440 227 F HA 0.247 4.775 4.527 0.000 0.000 0.328 227 F C 1.605 176.902 175.800 -0.838 0.000 1.070 227 F CA -2.540 54.798 58.000 -1.103 0.000 1.011 227 F CB 0.189 37.865 39.000 -2.207 0.000 1.226 227 F HN 0.024 nan 8.300 nan 0.000 0.491 228 W N 0.563 121.593 121.300 -0.450 0.000 2.468 228 W HA -0.123 4.537 4.660 0.000 0.000 0.262 228 W C 0.783 177.324 176.519 0.037 0.000 1.241 228 W CA 0.597 57.826 57.345 -0.195 0.000 1.232 228 W CB -1.127 28.304 29.460 -0.049 0.000 1.124 228 W HN 0.806 nan 8.180 nan 0.000 0.597 229 W N 2.085 123.325 121.300 -0.099 0.000 3.353 229 W HA 0.632 5.293 4.660 0.001 0.000 0.304 229 W C 0.723 177.293 176.519 0.085 0.000 1.273 229 W CA -0.657 56.686 57.345 -0.003 0.000 1.773 229 W CB -0.892 28.426 29.460 -0.237 0.000 1.095 229 W HN -0.170 nan 8.180 nan 0.000 0.676 230 G N 1.526 110.258 108.800 -0.114 0.000 2.547 230 G HA2 0.207 4.167 3.960 0.000 0.000 0.291 230 G HA3 0.207 4.167 3.960 0.000 0.000 0.291 230 G C -0.640 174.171 174.900 -0.148 0.000 1.211 230 G CA -1.048 43.925 45.100 -0.211 0.000 0.950 230 G HN 0.084 nan 8.290 nan 0.000 0.504 231 K N -0.438 119.786 120.400 -0.293 0.000 2.511 231 K HA 0.305 4.626 4.320 0.000 0.000 0.280 231 K C 1.347 177.672 176.600 -0.457 0.000 1.008 231 K CA 1.345 57.445 56.287 -0.311 0.000 1.050 231 K CB 0.066 32.272 32.500 -0.489 0.000 0.889 231 K HN 1.060 nan 8.250 nan 0.000 0.484 232 G N 3.342 111.916 108.800 -0.377 0.000 2.258 232 G HA2 -0.225 3.735 3.960 0.000 0.000 0.233 232 G HA3 -0.225 3.735 3.960 0.000 0.000 0.233 232 G C 0.535 175.140 174.900 -0.491 0.000 1.006 232 G CA 0.205 45.007 45.100 -0.497 0.000 0.620 232 G HN 0.801 nan 8.290 nan 0.000 0.511 233 H N 0.027 119.088 119.070 -0.014 0.000 3.058 233 H HA 0.659 5.215 4.556 0.000 0.000 0.258 233 H C 1.158 176.540 175.328 0.090 0.000 1.015 233 H CA 0.942 57.015 56.048 0.042 0.000 1.210 233 H CB 0.929 30.729 29.762 0.063 0.000 1.481 233 H HN 0.999 nan 8.280 nan 0.000 0.492 234 A N 1.367 124.285 122.820 0.163 0.000 2.455 234 A HA 0.485 4.805 4.320 0.000 0.000 0.300 234 A C 0.139 177.797 177.584 0.124 0.000 1.040 234 A CA -0.469 51.672 52.037 0.173 0.000 0.697 234 A CB 1.320 20.475 19.000 0.259 0.000 1.265 234 A HN 0.181 nan 8.150 nan 0.000 0.407 235 S N 0.840 116.600 115.700 0.100 0.000 2.584 235 S HA 0.140 4.611 4.470 0.000 0.000 0.270 235 S C 0.897 175.557 174.600 0.101 0.000 1.346 235 S CA 0.589 58.838 58.200 0.082 0.000 1.018 235 S CB 0.934 64.162 63.200 0.047 0.000 0.899 235 S HN 0.860 nan 8.310 nan 0.000 0.542 236 E N 0.911 121.149 120.200 0.063 0.000 2.085 236 E HA -0.206 4.145 4.350 0.000 0.000 0.194 236 E C 2.158 178.737 176.600 -0.036 0.000 0.994 236 E CA 1.574 57.924 56.400 -0.084 0.000 0.801 236 E CB -0.229 29.306 29.700 -0.275 0.000 0.743 236 E HN 0.752 nan 8.360 nan 0.000 0.453 237 Q N 0.083 119.874 119.800 -0.016 0.000 2.119 237 Q HA -0.143 4.197 4.340 0.000 0.000 0.201 237 Q C 1.728 177.724 176.000 -0.007 0.000 0.972 237 Q CA 1.583 57.374 55.803 -0.020 0.000 0.847 237 Q CB -0.367 28.363 28.738 -0.012 0.000 0.903 237 Q HN 0.493 nan 8.270 nan 0.000 0.433 238 D N -0.795 119.626 120.400 0.035 0.000 2.144 238 D HA -0.084 4.556 4.640 0.000 0.000 0.200 238 D C 1.547 177.842 176.300 -0.008 0.000 0.978 238 D CA 1.040 55.057 54.000 0.029 0.000 0.833 238 D CB -0.418 40.444 40.800 0.104 0.000 0.961 238 D HN 0.507 nan 8.370 nan 0.000 0.470 239 Y N 1.343 121.610 120.300 -0.056 0.000 2.128 239 Y HA -0.195 4.355 4.550 0.000 0.000 0.284 239 Y C 2.117 177.946 175.900 -0.119 0.000 1.154 239 Y CA 1.406 59.455 58.100 -0.084 0.000 1.149 239 Y CB -0.325 38.120 38.460 -0.025 0.000 0.976 239 Y HN -0.085 nan 8.280 nan 0.000 0.505 240 I N 0.033 120.562 120.570 -0.068 0.000 2.226 240 I HA -0.350 3.820 4.170 0.000 0.000 0.245 240 I C 2.668 178.649 176.117 -0.228 0.000 1.100 240 I CA 1.247 62.439 61.300 -0.179 0.000 1.374 240 I CB -0.743 37.172 38.000 -0.142 0.000 1.057 240 I HN 0.356 nan 8.210 nan 0.000 0.413 241 A N 0.607 123.324 122.820 -0.171 0.000 1.933 241 A HA -0.221 4.099 4.320 0.000 0.000 0.218 241 A C 2.254 179.749 177.584 -0.147 0.000 1.175 241 A CA 1.563 53.516 52.037 -0.141 0.000 0.628 241 A CB -0.765 18.165 19.000 -0.117 0.000 0.814 241 A HN 0.394 nan 8.150 nan 0.000 0.444 242 L N -1.038 120.024 121.223 -0.268 0.000 2.017 242 L HA -0.141 4.199 4.340 0.000 0.000 0.208 242 L C 2.309 178.980 176.870 -0.331 0.000 1.073 242 L CA 2.109 56.724 54.840 -0.376 0.000 0.745 242 L CB -0.647 40.986 42.059 -0.710 0.000 0.894 242 L HN 0.680 nan 8.230 nan 0.000 0.432 243 W N 0.947 121.881 121.300 -0.609 0.000 2.354 243 W HA -0.221 4.439 4.660 0.000 0.000 0.315 243 W C 2.571 178.912 176.519 -0.296 0.000 1.206 243 W CA 2.069 59.166 57.345 -0.413 0.000 1.290 243 W CB -0.308 28.843 29.460 -0.515 0.000 1.152 243 W HN 0.195 nan 8.180 nan 0.000 0.489 244 R N -0.814 119.603 120.500 -0.138 0.000 2.096 244 R HA -0.212 4.128 4.340 0.000 0.000 0.235 244 R C 2.314 178.561 176.300 -0.087 0.000 1.127 244 R CA 1.861 57.739 56.100 -0.370 0.000 0.968 244 R CB -1.230 28.734 30.300 -0.560 0.000 0.861 244 R HN 0.148 nan 8.270 nan 0.000 0.440 245 F N 1.682 121.603 119.950 -0.048 0.000 2.134 245 F HA -0.185 4.342 4.527 0.000 0.000 0.299 245 F C 2.090 177.959 175.800 0.114 0.000 1.097 245 F CA 1.626 59.683 58.000 0.095 0.000 1.264 245 F CB -0.384 38.656 39.000 0.066 0.000 1.001 245 F HN -0.123 nan 8.300 nan 0.000 0.479 246 T N 0.081 114.627 114.554 -0.015 0.000 2.684 246 T HA -0.184 4.166 4.350 0.000 0.000 0.267 246 T C 2.174 176.827 174.700 -0.079 0.000 1.036 246 T CA 1.786 63.887 62.100 0.001 0.000 1.148 246 T CB -0.713 68.219 68.868 0.107 0.000 0.863 246 T HN 0.137 nan 8.240 nan 0.000 0.436 247 V N 1.082 120.867 119.914 -0.214 0.000 2.307 247 V HA -0.176 3.944 4.120 0.000 0.000 0.245 247 V C 2.476 178.458 176.094 -0.187 0.000 1.045 247 V CA 1.572 63.688 62.300 -0.307 0.000 1.024 247 V CB -0.671 30.927 31.823 -0.376 0.000 0.651 247 V HN 0.543 nan 8.190 nan 0.000 0.449 248 H N -1.438 117.572 119.070 -0.099 0.000 2.352 248 H HA -0.197 4.359 4.556 0.000 0.000 0.299 248 H C 2.178 177.403 175.328 -0.171 0.000 1.097 248 H CA 2.308 58.294 56.048 -0.104 0.000 1.311 248 H CB -0.395 29.331 29.762 -0.060 0.000 1.377 248 H HN 0.533 nan 8.280 nan 0.000 0.504 249 Y N 1.067 121.142 120.300 -0.375 0.000 2.163 249 Y HA -0.146 4.405 4.550 0.000 0.000 0.288 249 Y C 2.589 178.400 175.900 -0.148 0.000 1.136 249 Y CA 1.157 59.025 58.100 -0.387 0.000 1.147 249 Y CB -0.469 37.585 38.460 -0.676 0.000 0.987 249 Y HN 0.004 nan 8.280 nan 0.000 0.509 250 L N -0.607 120.605 121.223 -0.018 0.000 2.044 250 L HA -0.136 4.204 4.340 0.000 0.000 0.205 250 L C 2.694 179.532 176.870 -0.053 0.000 1.075 250 L CA 1.526 56.351 54.840 -0.026 0.000 0.747 250 L CB -0.500 41.622 42.059 0.105 0.000 0.903 250 L HN 0.079 nan 8.230 nan 0.000 0.435 251 R N -0.127 120.377 120.500 0.006 0.000 2.075 251 R HA -0.112 4.229 4.340 0.000 0.000 0.226 251 R C 1.539 177.815 176.300 -0.041 0.000 1.114 251 R CA 1.583 57.687 56.100 0.006 0.000 0.972 251 R CB 0.139 30.449 30.300 0.017 0.000 0.869 251 R HN 0.329 nan 8.270 nan 0.000 0.437 252 D N -0.417 119.960 120.400 -0.038 0.000 2.431 252 D HA -0.029 4.611 4.640 0.000 0.000 0.235 252 D C 1.642 177.894 176.300 -0.080 0.000 0.980 252 D CA 0.702 54.685 54.000 -0.028 0.000 0.912 252 D CB 0.075 40.903 40.800 0.048 0.000 1.056 252 D HN 0.291 nan 8.370 nan 0.000 0.494 253 E N 0.736 120.851 120.200 -0.141 0.000 2.051 253 E HA -0.030 4.320 4.350 0.000 0.000 0.189 253 E C 1.625 178.068 176.600 -0.262 0.000 0.979 253 E CA 0.670 56.946 56.400 -0.206 0.000 0.803 253 E CB 0.255 29.778 29.700 -0.295 0.000 0.761 253 E HN 0.000 nan 8.360 nan 0.000 0.451 254 K N 0.565 120.756 120.400 -0.347 0.000 2.379 254 K HA 0.074 4.394 4.320 0.000 0.000 0.194 254 K C 0.204 176.683 176.600 -0.203 0.000 1.031 254 K CA 0.149 56.255 56.287 -0.302 0.000 1.037 254 K CB 0.356 32.631 32.500 -0.374 0.000 0.824 254 K HN 0.059 nan 8.250 nan 0.000 0.516 255 K N 0.911 121.211 120.400 -0.167 0.000 3.071 255 K HA -0.182 4.138 4.320 0.000 0.000 0.265 255 K C -0.682 175.821 176.600 -0.162 0.000 1.060 255 K CA 0.195 56.404 56.287 -0.130 0.000 0.767 255 K CB -1.884 30.553 32.500 -0.105 0.000 1.241 255 K HN -0.013 nan 8.250 nan 0.000 0.486 256 L N 1.115 122.225 121.223 -0.189 0.000 2.410 256 L HA 0.035 4.375 4.340 0.000 0.000 0.273 256 L C 1.655 178.406 176.870 -0.199 0.000 1.152 256 L CA 0.731 55.413 54.840 -0.263 0.000 0.855 256 L CB 0.490 42.375 42.059 -0.289 0.000 1.129 256 L HN 0.086 nan 8.230 nan 0.000 0.463 257 R N 2.206 122.550 120.500 -0.259 0.000 2.509 257 R HA 0.180 4.520 4.340 0.000 0.000 0.297 257 R C 0.337 176.544 176.300 -0.156 0.000 0.951 257 R CA 0.089 56.093 56.100 -0.160 0.000 1.103 257 R CB 0.160 30.386 30.300 -0.124 0.000 1.283 257 R HN 0.751 nan 8.270 nan 0.000 0.534 258 N N 0.396 118.946 118.700 -0.249 0.000 2.275 258 N HA 0.082 4.822 4.740 0.000 0.000 0.236 258 N C -0.143 175.275 175.510 -0.153 0.000 1.154 258 N CA -0.081 52.852 53.050 -0.196 0.000 0.866 258 N CB 0.579 38.901 38.487 -0.275 0.000 1.093 258 N HN 0.041 nan 8.380 nan 0.000 0.515 259 L N 0.961 122.085 121.223 -0.165 0.000 2.325 259 L HA 0.601 4.941 4.340 0.000 0.000 0.278 259 L C -0.235 176.517 176.870 -0.195 0.000 1.023 259 L CA -0.898 53.797 54.840 -0.241 0.000 0.811 259 L CB 2.003 43.765 42.059 -0.496 0.000 1.249 259 L HN -0.105 nan 8.230 nan 0.000 0.431 260 I N 2.124 122.598 120.570 -0.160 0.000 2.418 260 I HA 0.303 4.473 4.170 0.000 0.000 0.287 260 I C -1.106 175.014 176.117 0.005 0.000 1.008 260 I CA -0.553 60.733 61.300 -0.023 0.000 1.104 260 I CB 1.567 39.619 38.000 0.087 0.000 1.264 260 I HN 0.399 nan 8.210 nan 0.000 0.438 261 Y N 4.776 125.205 120.300 0.217 0.000 2.341 261 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 261 Y C 0.506 176.648 175.900 0.403 0.000 0.997 261 Y CA -0.610 57.684 58.100 0.324 0.000 1.149 261 Y CB 1.528 40.198 38.460 0.350 0.000 1.171 261 Y HN 0.586 nan 8.280 nan 0.000 0.494 262 A N 4.105 127.239 122.820 0.523 0.000 2.303 262 A HA 0.500 4.821 4.320 0.000 0.000 0.320 262 A C -1.815 176.162 177.584 0.654 0.000 1.192 262 A CA -0.640 51.704 52.037 0.512 0.000 0.821 262 A CB 0.303 19.533 19.000 0.384 0.000 1.188 262 A HN 0.720 nan 8.150 nan 0.000 0.492 263 Y N 2.889 123.458 120.300 0.449 0.000 2.330 263 Y HA 0.497 5.047 4.550 0.000 0.000 0.336 263 Y C 0.328 176.413 175.900 0.308 0.000 1.036 263 Y CA -0.152 58.125 58.100 0.296 0.000 1.125 263 Y CB 1.617 40.115 38.460 0.063 0.000 1.194 263 Y HN 0.674 nan 8.280 nan 0.000 0.469 264 S N 6.630 122.266 115.700 -0.106 0.000 2.386 264 S HA 0.426 4.896 4.470 0.000 0.000 0.152 264 S C -3.231 171.335 174.600 -0.058 0.000 1.511 264 S CA -1.358 56.854 58.200 0.021 0.000 1.246 264 S CB 0.612 63.940 63.200 0.212 0.000 1.338 264 S HN 0.406 nan 8.310 nan 0.000 0.409 265 P HA 0.194 nan 4.420 nan 0.000 0.270 265 P C -0.555 176.701 177.300 -0.073 0.000 1.227 265 P CA 0.044 62.948 63.100 -0.327 0.000 0.788 265 P CB 0.459 31.829 31.700 -0.551 0.000 0.926 266 D N 1.303 121.656 120.400 -0.077 0.000 2.232 266 D HA 0.036 4.676 4.640 0.000 0.000 0.242 266 D C 1.103 177.409 176.300 0.010 0.000 1.093 266 D CA -0.376 53.666 54.000 0.071 0.000 0.845 266 D CB 0.695 41.634 40.800 0.231 0.000 1.124 266 D HN 0.212 nan 8.370 nan 0.000 0.467 267 R N 2.551 123.104 120.500 0.089 0.000 2.152 267 R HA -0.130 4.210 4.340 0.000 0.000 0.232 267 R C 1.486 177.749 176.300 -0.061 0.000 1.117 267 R CA 1.382 57.533 56.100 0.086 0.000 0.981 267 R CB -0.308 30.126 30.300 0.222 0.000 0.870 267 R HN 0.479 nan 8.270 nan 0.000 0.451 268 S N -0.123 115.492 115.700 -0.142 0.000 2.507 268 S HA 0.004 4.474 4.470 0.000 0.000 0.235 268 S C 1.272 175.583 174.600 -0.482 0.000 0.988 268 S CA 0.437 58.305 58.200 -0.554 0.000 0.944 268 S CB 0.031 62.867 63.200 -0.606 0.000 0.762 268 S HN 0.209 nan 8.310 nan 0.000 0.526 269 R N 0.469 120.806 120.500 -0.272 0.000 2.613 269 R HA 0.496 4.837 4.340 0.000 0.000 0.361 269 R C -0.641 175.496 176.300 -0.271 0.000 1.072 269 R CA -0.122 55.810 56.100 -0.281 0.000 1.089 269 R CB -0.019 30.105 30.300 -0.294 0.000 1.343 269 R HN 0.470 nan 8.270 nan 0.000 0.571 270 I N 1.159 121.593 120.570 -0.226 0.000 2.404 270 I HA 0.128 4.298 4.170 0.000 0.000 0.293 270 I C 0.020 176.070 176.117 -0.111 0.000 0.992 270 I CA -0.999 60.179 61.300 -0.204 0.000 1.149 270 I CB 1.883 39.717 38.000 -0.277 0.000 1.315 270 I HN -0.183 nan 8.210 nan 0.000 0.446 271 D N 6.883 127.228 120.400 -0.091 0.000 2.339 271 D HA 0.093 4.733 4.640 0.000 0.000 0.256 271 D C 0.913 177.250 176.300 0.063 0.000 1.214 271 D CA -0.141 53.845 54.000 -0.023 0.000 0.877 271 D CB 0.994 41.772 40.800 -0.036 0.000 1.111 271 D HN 0.330 nan 8.370 nan 0.000 0.478 272 M N 3.263 122.929 119.600 0.109 0.000 2.446 272 M HA -0.060 4.421 4.480 0.000 0.000 0.263 272 M C 1.713 178.097 176.300 0.139 0.000 1.066 272 M CA 0.602 56.012 55.300 0.182 0.000 1.087 272 M CB -1.065 31.628 32.600 0.155 0.000 1.406 272 M HN 0.553 nan 8.290 nan 0.000 0.459 273 A N 0.216 123.089 122.820 0.089 0.000 2.167 273 A HA -0.008 4.312 4.320 0.000 0.000 0.214 273 A C 0.959 178.586 177.584 0.072 0.000 1.151 273 A CA 0.794 52.870 52.037 0.066 0.000 0.735 273 A CB -0.138 18.887 19.000 0.041 0.000 0.802 273 A HN 0.541 nan 8.150 nan 0.000 0.467 274 N N -1.502 117.251 118.700 0.089 0.000 2.651 274 N HA 0.128 4.868 4.740 0.000 0.000 0.277 274 N C -0.063 175.510 175.510 0.105 0.000 1.787 274 N CA -0.229 52.869 53.050 0.080 0.000 0.818 274 N CB 0.390 38.897 38.487 0.033 0.000 1.316 274 N HN 0.316 nan 8.380 nan 0.000 0.503 275 F N 1.954 121.919 119.950 0.025 0.000 2.102 275 F HA -0.141 4.386 4.527 0.000 0.000 0.298 275 F C 2.404 178.250 175.800 0.078 0.000 1.105 275 F CA 1.804 59.830 58.000 0.044 0.000 1.239 275 F CB 0.414 39.430 39.000 0.027 0.000 0.991 275 F HN 0.258 nan 8.300 nan 0.000 0.474 276 E N 0.098 120.453 120.200 0.257 0.000 2.077 276 E HA -0.231 4.119 4.350 0.000 0.000 0.193 276 E C 2.254 178.903 176.600 0.081 0.000 0.989 276 E CA 1.068 57.575 56.400 0.178 0.000 0.800 276 E CB -0.336 29.446 29.700 0.138 0.000 0.746 276 E HN 0.471 nan 8.360 nan 0.000 0.452 277 A N 0.656 123.507 122.820 0.051 0.000 1.902 277 A HA -0.104 4.216 4.320 0.000 0.000 0.217 277 A C 2.397 179.988 177.584 0.011 0.000 1.181 277 A CA 1.770 53.827 52.037 0.032 0.000 0.623 277 A CB -1.135 17.880 19.000 0.026 0.000 0.818 277 A HN 0.458 nan 8.150 nan 0.000 0.443 278 G N -2.038 106.727 108.800 -0.059 0.000 2.402 278 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 278 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 278 G C 1.550 176.363 174.900 -0.146 0.000 1.162 278 G CA 1.149 46.169 45.100 -0.132 0.000 0.777 278 G HN 0.559 nan 8.290 nan 0.000 0.539 279 Y N 0.911 121.023 120.300 -0.313 0.000 2.224 279 Y HA 0.048 4.598 4.550 0.000 0.000 0.289 279 Y C 2.231 178.172 175.900 0.067 0.000 1.146 279 Y CA 1.243 59.207 58.100 -0.228 0.000 1.182 279 Y CB 0.001 38.280 38.460 -0.302 0.000 0.983 279 Y HN 0.082 nan 8.280 nan 0.000 0.524 280 L N -0.276 121.005 121.223 0.096 0.000 2.592 280 L HA -0.015 4.325 4.340 0.000 0.000 0.227 280 L C -0.048 176.896 176.870 0.123 0.000 1.127 280 L CA -0.325 54.569 54.840 0.091 0.000 0.884 280 L CB -0.615 41.456 42.059 0.021 0.000 1.065 280 L HN 0.157 nan 8.230 nan 0.000 0.457 281 Y N 1.512 121.815 120.300 0.004 0.000 2.729 281 Y HA 0.211 4.761 4.550 0.001 0.000 0.331 281 Y C 1.387 177.365 175.900 0.130 0.000 1.208 281 Y CA 0.618 58.713 58.100 -0.009 0.000 1.521 281 Y CB 0.318 38.694 38.460 -0.139 0.000 1.233 281 Y HN 0.254 nan 8.280 nan 0.000 0.539 282 G N 4.114 112.588 108.800 -0.543 0.000 2.155 282 G HA2 -0.389 3.572 3.960 0.000 0.000 0.257 282 G HA3 -0.389 3.572 3.960 0.000 0.000 0.257 282 G C -0.191 174.730 174.900 0.035 0.000 0.983 282 G CA 0.131 45.081 45.100 -0.250 0.000 0.676 282 G HN 0.868 nan 8.290 nan 0.000 0.528 283 Y N 2.236 122.459 120.300 -0.128 0.000 2.544 283 Y HA 0.406 4.956 4.550 0.000 0.000 0.330 283 Y C -0.491 175.183 175.900 -0.377 0.000 1.136 283 Y CA -0.992 56.863 58.100 -0.409 0.000 1.417 283 Y CB 1.170 39.397 38.460 -0.389 0.000 1.229 283 Y HN 0.062 nan 8.280 nan 0.000 0.532 284 P HA 0.225 nan 4.420 nan 0.000 0.251 284 P C -0.187 176.781 177.300 -0.554 0.000 1.223 284 P CA 1.089 63.731 63.100 -0.763 0.000 0.796 284 P CB 0.479 31.611 31.700 -0.947 0.000 1.068 285 G N 0.819 109.130 108.800 -0.814 0.000 2.525 285 G HA2 -0.125 3.835 3.960 0.000 0.000 0.685 285 G HA3 -0.125 3.835 3.960 0.000 0.000 0.685 285 G C -0.246 174.555 174.900 -0.166 0.000 1.285 285 G CA -0.389 44.586 45.100 -0.209 0.000 0.849 285 G HN -0.135 nan 8.290 nan 0.000 0.653 286 D N 0.310 120.774 120.400 0.106 0.000 2.263 286 D HA 0.040 4.680 4.640 0.000 0.000 0.208 286 D C 2.500 178.792 176.300 -0.012 0.000 0.971 286 D CA 1.642 55.717 54.000 0.124 0.000 0.867 286 D CB -0.134 40.752 40.800 0.143 0.000 0.929 286 D HN 0.919 nan 8.370 nan 0.000 0.492 287 A N -0.675 122.057 122.820 -0.146 0.000 2.235 287 A HA -0.047 4.274 4.320 0.000 0.000 0.208 287 A C 0.602 177.793 177.584 -0.655 0.000 1.172 287 A CA 0.446 52.234 52.037 -0.415 0.000 0.786 287 A CB -0.371 18.285 19.000 -0.574 0.000 0.804 287 A HN 0.256 nan 8.150 nan 0.000 0.479 288 Y N -2.156 118.076 120.300 -0.113 0.000 2.563 288 Y HA 0.388 4.938 4.550 0.000 0.000 0.250 288 Y C -0.119 175.837 175.900 0.093 0.000 1.126 288 Y CA -0.412 57.645 58.100 -0.071 0.000 1.231 288 Y CB 0.882 39.314 38.460 -0.045 0.000 1.288 288 Y HN -0.018 nan 8.280 nan 0.000 0.537 289 V N 0.478 120.487 119.914 0.158 0.000 2.808 289 V HA 0.268 4.388 4.120 0.000 0.000 0.308 289 V C -0.519 175.737 176.094 0.270 0.000 1.099 289 V CA -0.728 61.734 62.300 0.269 0.000 0.920 289 V CB 2.432 34.328 31.823 0.123 0.000 1.014 289 V HN 0.066 nan 8.190 nan 0.000 0.425 290 D N 2.365 122.972 120.400 0.345 0.000 2.463 290 D HA 0.325 4.965 4.640 0.000 0.000 0.237 290 D C 0.257 176.818 176.300 0.435 0.000 1.013 290 D CA 0.866 55.040 54.000 0.289 0.000 0.910 290 D CB 1.330 42.191 40.800 0.102 0.000 1.080 290 D HN 0.371 nan 8.370 nan 0.000 0.498 291 I N 2.216 123.049 120.570 0.438 0.000 2.418 291 I HA 0.179 4.349 4.170 0.000 0.000 0.287 291 I C -0.391 175.977 176.117 0.418 0.000 1.008 291 I CA -0.612 60.938 61.300 0.416 0.000 1.104 291 I CB 2.706 40.958 38.000 0.420 0.000 1.264 291 I HN -0.266 nan 8.210 nan 0.000 0.438 292 I N 6.149 126.933 120.570 0.356 0.000 2.241 292 I HA 0.228 4.398 4.170 0.000 0.000 0.294 292 I C 0.904 177.235 176.117 0.356 0.000 1.145 292 I CA 0.327 61.878 61.300 0.418 0.000 1.261 292 I CB -0.022 38.135 38.000 0.261 0.000 1.475 292 I HN 0.597 nan 8.210 nan 0.000 0.533 293 G N 5.672 114.734 108.800 0.436 0.000 2.531 293 G HA2 0.653 4.613 3.960 0.000 0.000 0.313 293 G HA3 0.653 4.613 3.960 0.000 0.000 0.313 293 G C -1.268 173.853 174.900 0.367 0.000 1.238 293 G CA -0.375 44.906 45.100 0.302 0.000 0.994 293 G HN 0.387 nan 8.290 nan 0.000 0.493 294 L N -0.503 120.872 121.223 0.252 0.000 2.611 294 L HA 0.427 4.767 4.340 0.000 0.000 0.260 294 L C -1.995 174.980 176.870 0.175 0.000 0.924 294 L CA -0.668 54.328 54.840 0.260 0.000 0.901 294 L CB 2.495 44.729 42.059 0.292 0.000 1.369 294 L HN 0.383 nan 8.230 nan 0.000 0.415 295 D N 3.382 123.886 120.400 0.175 0.000 2.329 295 D HA 0.445 5.086 4.640 0.000 0.000 0.232 295 D C -0.685 175.698 176.300 0.139 0.000 1.088 295 D CA 0.278 54.363 54.000 0.142 0.000 0.835 295 D CB 1.189 42.135 40.800 0.243 0.000 1.078 295 D HN 0.380 nan 8.370 nan 0.000 0.495 296 N N 2.653 121.373 118.700 0.034 0.000 2.675 296 N HA 0.070 4.811 4.740 0.000 0.000 0.254 296 N C -0.725 174.819 175.510 0.056 0.000 1.224 296 N CA -0.343 52.782 53.050 0.124 0.000 0.777 296 N CB 0.133 38.714 38.487 0.156 0.000 1.256 296 N HN 0.258 nan 8.380 nan 0.000 0.531 297 Y N -0.044 120.392 120.300 0.226 0.000 2.510 297 Y HA 0.117 4.667 4.550 0.000 0.000 0.273 297 Y C 1.908 177.998 175.900 0.316 0.000 1.119 297 Y CA -0.011 58.241 58.100 0.255 0.000 1.286 297 Y CB 0.217 38.831 38.460 0.258 0.000 1.061 297 Y HN 0.560 nan 8.280 nan 0.000 0.542 298 W N 1.614 123.047 121.300 0.222 0.000 2.379 298 W HA -0.198 4.463 4.660 0.000 0.000 0.307 298 W C 0.432 177.033 176.519 0.137 0.000 1.200 298 W CA 1.704 59.128 57.345 0.131 0.000 1.297 298 W CB 0.000 29.490 29.460 0.049 0.000 1.140 298 W HN 0.076 nan 8.180 nan 0.000 0.507 299 D N 0.462 120.988 120.400 0.211 0.000 2.328 299 D HA -0.040 4.601 4.640 0.000 0.000 0.226 299 D C 1.195 177.529 176.300 0.058 0.000 1.066 299 D CA 0.675 54.723 54.000 0.080 0.000 0.861 299 D CB 0.093 40.977 40.800 0.140 0.000 0.912 299 D HN 0.150 nan 8.370 nan 0.000 0.521 300 V N -3.709 116.273 119.914 0.112 0.000 2.988 300 V HA 0.636 4.757 4.120 0.000 0.000 0.356 300 V C 1.022 177.222 176.094 0.177 0.000 1.380 300 V CA -0.028 62.383 62.300 0.185 0.000 1.184 300 V CB 0.307 32.317 31.823 0.312 0.000 1.204 300 V HN 0.088 nan 8.190 nan 0.000 0.530 301 G N 0.140 108.962 108.800 0.037 0.000 2.135 301 G HA2 -0.221 3.739 3.960 0.000 0.000 0.183 301 G HA3 -0.221 3.739 3.960 0.000 0.000 0.183 301 G C 0.116 174.972 174.900 -0.073 0.000 1.004 301 G CA 0.114 45.193 45.100 -0.035 0.000 0.677 301 G HN 0.908 nan 8.290 nan 0.000 0.512 302 H N 1.374 120.352 119.070 -0.155 0.000 3.094 302 H HA 0.201 4.757 4.556 0.000 0.000 0.320 302 H C 1.937 177.134 175.328 -0.218 0.000 1.000 302 H CA 1.364 57.327 56.048 -0.142 0.000 1.413 302 H CB 0.942 30.652 29.762 -0.086 0.000 1.405 302 H HN 0.560 nan 8.280 nan 0.000 0.586 303 E N 2.931 122.934 120.200 -0.328 0.000 2.209 303 E HA -0.130 4.221 4.350 0.000 0.000 0.196 303 E C 1.742 178.333 176.600 -0.015 0.000 0.993 303 E CA 0.861 57.158 56.400 -0.171 0.000 0.819 303 E CB -0.683 28.884 29.700 -0.220 0.000 0.745 303 E HN 0.675 nan 8.360 nan 0.000 0.477 304 A N 0.474 123.439 122.820 0.241 0.000 2.218 304 A HA 0.183 4.503 4.320 0.000 0.000 0.209 304 A C 1.288 178.884 177.584 0.021 0.000 1.168 304 A CA 0.306 52.471 52.037 0.213 0.000 0.804 304 A CB -0.405 18.831 19.000 0.394 0.000 0.834 304 A HN 0.318 nan 8.150 nan 0.000 0.482 305 N N 0.996 119.471 118.700 -0.375 0.000 2.406 305 N HA 0.110 4.851 4.740 0.000 0.000 0.251 305 N C 1.003 176.341 175.510 -0.286 0.000 1.069 305 N CA 0.773 53.395 53.050 -0.714 0.000 0.947 305 N CB 1.123 38.738 38.487 -1.452 0.000 1.111 305 N HN 0.231 nan 8.380 nan 0.000 0.497 306 T N 0.329 114.813 114.554 -0.116 0.000 3.129 306 T HA 0.268 4.618 4.350 0.000 0.000 0.251 306 T C 0.839 175.506 174.700 -0.056 0.000 1.117 306 T CA -0.235 61.831 62.100 -0.057 0.000 1.034 306 T CB -0.086 68.783 68.868 0.000 0.000 0.968 306 T HN 0.470 nan 8.240 nan 0.000 0.526 307 A N 2.433 125.206 122.820 -0.079 0.000 2.483 307 A HA 0.520 4.840 4.320 0.000 0.000 0.238 307 A C 0.944 178.490 177.584 -0.063 0.000 1.070 307 A CA -0.182 51.825 52.037 -0.051 0.000 0.770 307 A CB -0.073 18.901 19.000 -0.043 0.000 1.008 307 A HN 0.754 nan 8.150 nan 0.000 0.497 308 S N 1.518 117.196 115.700 -0.036 0.000 2.576 308 S HA 0.364 4.834 4.470 0.000 0.000 0.272 308 S C 1.362 175.939 174.600 -0.039 0.000 1.352 308 S CA -0.100 58.080 58.200 -0.034 0.000 1.021 308 S CB 0.831 64.019 63.200 -0.019 0.000 0.887 308 S HN 1.728 nan 8.310 nan 0.000 0.542 309 A N 1.454 124.253 122.820 -0.035 0.000 1.917 309 A HA -0.143 4.177 4.320 0.000 0.000 0.219 309 A C 1.818 179.387 177.584 -0.024 0.000 1.182 309 A CA 1.884 53.902 52.037 -0.032 0.000 0.633 309 A CB -1.076 17.910 19.000 -0.025 0.000 0.819 309 A HN 0.900 nan 8.150 nan 0.000 0.448 310 D N -0.506 119.883 120.400 -0.018 0.000 2.144 310 D HA -0.103 4.537 4.640 0.000 0.000 0.200 310 D C 1.895 178.190 176.300 -0.008 0.000 0.978 310 D CA 1.361 55.354 54.000 -0.012 0.000 0.833 310 D CB -0.372 40.423 40.800 -0.009 0.000 0.961 310 D HN 0.665 nan 8.370 nan 0.000 0.470 311 E N 0.486 120.681 120.200 -0.007 0.000 2.106 311 E HA -0.139 4.212 4.350 0.000 0.000 0.192 311 E C 2.176 178.779 176.600 0.005 0.000 0.984 311 E CA 0.663 57.065 56.400 0.003 0.000 0.806 311 E CB 0.043 29.746 29.700 0.006 0.000 0.750 311 E HN 0.353 nan 8.360 nan 0.000 0.458 312 Q N 0.604 120.396 119.800 -0.013 0.000 2.079 312 Q HA -0.148 4.192 4.340 0.000 0.000 0.200 312 Q C 2.058 178.059 176.000 0.002 0.000 0.974 312 Q CA 1.096 56.889 55.803 -0.016 0.000 0.840 312 Q CB -0.040 28.665 28.738 -0.054 0.000 0.898 312 Q HN 0.150 nan 8.270 nan 0.000 0.430 313 K N 0.538 120.933 120.400 -0.009 0.000 2.032 313 K HA -0.147 4.173 4.320 0.000 0.000 0.209 313 K C 2.121 178.720 176.600 -0.001 0.000 1.048 313 K CA 1.274 57.555 56.287 -0.010 0.000 0.927 313 K CB -0.213 32.276 32.500 -0.018 0.000 0.712 313 K HN 0.135 nan 8.250 nan 0.000 0.441 314 A N 1.403 124.224 122.820 0.002 0.000 1.933 314 A HA -0.099 4.221 4.320 0.000 0.000 0.218 314 A C 2.347 179.937 177.584 0.010 0.000 1.175 314 A CA 1.795 53.834 52.037 0.003 0.000 0.628 314 A CB -0.609 18.394 19.000 0.005 0.000 0.814 314 A HN 0.344 nan 8.150 nan 0.000 0.444 315 A N -0.568 122.270 122.820 0.030 0.000 1.930 315 A HA 0.040 4.361 4.320 0.000 0.000 0.217 315 A C 2.096 179.712 177.584 0.053 0.000 1.175 315 A CA 1.588 53.659 52.037 0.057 0.000 0.627 315 A CB -0.555 18.511 19.000 0.109 0.000 0.815 315 A HN 0.651 nan 8.150 nan 0.000 0.443 316 L N -0.049 121.203 121.223 0.048 0.000 2.017 316 L HA -0.125 4.215 4.340 0.000 0.000 0.208 316 L C 2.431 179.305 176.870 0.007 0.000 1.073 316 L CA 2.899 57.766 54.840 0.045 0.000 0.745 316 L CB -1.179 40.903 42.059 0.038 0.000 0.894 316 L HN 0.362 nan 8.230 nan 0.000 0.432 317 T N 0.027 114.577 114.554 -0.007 0.000 2.708 317 T HA -0.171 4.179 4.350 0.000 0.000 0.266 317 T C 1.904 176.565 174.700 -0.065 0.000 1.037 317 T CA 1.473 63.557 62.100 -0.027 0.000 1.146 317 T CB -0.639 68.216 68.868 -0.022 0.000 0.865 317 T HN 0.535 nan 8.240 nan 0.000 0.435 318 A N 1.894 124.673 122.820 -0.069 0.000 1.902 318 A HA -0.108 4.212 4.320 0.000 0.000 0.217 318 A C 2.611 180.039 177.584 -0.261 0.000 1.181 318 A CA 2.182 54.144 52.037 -0.125 0.000 0.623 318 A CB -0.948 18.004 19.000 -0.080 0.000 0.818 318 A HN 0.611 nan 8.150 nan 0.000 0.443 319 S N 0.096 115.668 115.700 -0.213 0.000 2.368 319 S HA -0.109 4.361 4.470 0.000 0.000 0.225 319 S C 1.882 176.266 174.600 -0.361 0.000 1.030 319 S CA 1.566 59.557 58.200 -0.349 0.000 0.999 319 S CB -0.711 62.511 63.200 0.036 0.000 0.844 319 S HN 0.449 nan 8.310 nan 0.000 0.459 320 L N 1.162 122.285 121.223 -0.168 0.000 2.179 320 L HA 0.072 4.413 4.340 0.000 0.000 0.208 320 L C 2.883 179.660 176.870 -0.155 0.000 1.096 320 L CA 1.328 56.099 54.840 -0.116 0.000 0.779 320 L CB -0.486 41.545 42.059 -0.045 0.000 0.922 320 L HN 0.376 nan 8.230 nan 0.000 0.443 321 K N 0.473 120.771 120.400 -0.170 0.000 2.032 321 K HA -0.238 4.082 4.320 0.000 0.000 0.209 321 K C 2.104 178.581 176.600 -0.204 0.000 1.048 321 K CA 1.674 57.870 56.287 -0.152 0.000 0.927 321 K CB -0.003 32.419 32.500 -0.130 0.000 0.712 321 K HN 0.334 nan 8.250 nan 0.000 0.441 322 Q N 0.321 119.908 119.800 -0.354 0.000 2.119 322 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 322 Q C 2.166 177.978 176.000 -0.313 0.000 0.972 322 Q CA 1.083 56.640 55.803 -0.410 0.000 0.847 322 Q CB -0.078 28.208 28.738 -0.753 0.000 0.903 322 Q HN 0.247 nan 8.270 nan 0.000 0.433 323 L N 0.140 121.157 121.223 -0.343 0.000 2.012 323 L HA -0.182 4.158 4.340 0.000 0.000 0.210 323 L C 2.110 178.887 176.870 -0.154 0.000 1.073 323 L CA 1.491 56.206 54.840 -0.208 0.000 0.748 323 L CB -0.449 41.541 42.059 -0.115 0.000 0.891 323 L HN 0.000 nan 8.230 nan 0.000 0.431 324 V N -0.605 119.235 119.914 -0.123 0.000 2.407 324 V HA -0.321 3.799 4.120 0.000 0.000 0.248 324 V C 2.540 178.597 176.094 -0.062 0.000 1.055 324 V CA 1.955 64.208 62.300 -0.079 0.000 1.049 324 V CB -0.571 31.212 31.823 -0.066 0.000 0.662 324 V HN 0.568 nan 8.190 nan 0.000 0.455 325 Q N -0.578 119.176 119.800 -0.077 0.000 2.084 325 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 325 Q C 2.237 178.211 176.000 -0.044 0.000 0.978 325 Q CA 1.831 57.603 55.803 -0.052 0.000 0.844 325 Q CB -0.228 28.475 28.738 -0.058 0.000 0.898 325 Q HN 0.588 nan 8.270 nan 0.000 0.426 326 I N 0.420 120.948 120.570 -0.070 0.000 2.179 326 I HA -0.277 3.893 4.170 0.000 0.000 0.242 326 I C 2.426 178.516 176.117 -0.045 0.000 1.088 326 I CA 0.961 62.217 61.300 -0.073 0.000 1.357 326 I CB -0.418 37.494 38.000 -0.147 0.000 1.051 326 I HN 0.168 nan 8.210 nan 0.000 0.409 327 A N 0.948 123.746 122.820 -0.037 0.000 1.908 327 A HA -0.222 4.098 4.320 0.000 0.000 0.218 327 A C 2.388 179.989 177.584 0.027 0.000 1.181 327 A CA 1.615 53.662 52.037 0.016 0.000 0.627 327 A CB -0.604 18.406 19.000 0.017 0.000 0.818 327 A HN 0.332 nan 8.150 nan 0.000 0.445 328 R N -0.498 120.009 120.500 0.012 0.000 2.081 328 R HA -0.067 4.273 4.340 0.000 0.000 0.235 328 R C 2.466 178.785 176.300 0.031 0.000 1.131 328 R CA 1.534 57.651 56.100 0.028 0.000 0.960 328 R CB -0.460 29.855 30.300 0.025 0.000 0.856 328 R HN 0.465 nan 8.270 nan 0.000 0.436 329 S N 0.658 116.369 115.700 0.017 0.000 2.419 329 S HA -0.074 4.396 4.470 0.000 0.000 0.233 329 S C 1.433 176.051 174.600 0.030 0.000 1.016 329 S CA 1.215 59.425 58.200 0.018 0.000 0.974 329 S CB 0.062 63.264 63.200 0.003 0.000 0.786 329 S HN 0.298 nan 8.310 nan 0.000 0.492 330 K N 0.045 120.468 120.400 0.038 0.000 2.374 330 K HA 0.230 4.550 4.320 0.000 0.000 0.196 330 K C 0.963 177.619 176.600 0.094 0.000 1.023 330 K CA 0.390 56.716 56.287 0.065 0.000 1.103 330 K CB 0.458 33.000 32.500 0.069 0.000 0.848 330 K HN 0.335 nan 8.250 nan 0.000 0.528 331 G N 2.595 111.447 108.800 0.086 0.000 2.221 331 G HA2 -0.243 3.717 3.960 0.000 0.000 0.265 331 G HA3 -0.243 3.717 3.960 0.000 0.000 0.265 331 G C -0.165 174.823 174.900 0.147 0.000 1.041 331 G CA 0.420 45.582 45.100 0.104 0.000 0.807 331 G HN 0.076 nan 8.290 nan 0.000 0.502 332 K N -0.846 119.640 120.400 0.143 0.000 2.312 332 K HA 0.795 5.116 4.320 0.000 0.000 0.236 332 K C 0.469 177.134 176.600 0.109 0.000 1.079 332 K CA -1.020 55.391 56.287 0.207 0.000 0.900 332 K CB 1.267 33.910 32.500 0.237 0.000 1.297 332 K HN 0.199 nan 8.250 nan 0.000 0.498 333 I N 0.813 121.462 120.570 0.133 0.000 2.474 333 I HA 0.375 4.545 4.170 0.000 0.000 0.294 333 I C -0.282 175.883 176.117 0.080 0.000 1.005 333 I CA -1.062 60.255 61.300 0.029 0.000 1.113 333 I CB 2.003 39.974 38.000 -0.048 0.000 1.289 333 I HN 0.531 nan 8.210 nan 0.000 0.436 334 A N 4.632 127.455 122.820 0.005 0.000 2.295 334 A HA 0.960 5.280 4.320 0.000 0.000 0.318 334 A C -0.499 177.026 177.584 -0.098 0.000 1.134 334 A CA -0.365 51.669 52.037 -0.006 0.000 0.827 334 A CB 1.297 20.278 19.000 -0.032 0.000 1.136 334 A HN 0.889 nan 8.150 nan 0.000 0.493 335 A N 0.490 123.226 122.820 -0.140 0.000 2.604 335 A HA 0.576 4.896 4.320 0.000 0.000 0.295 335 A C -1.463 176.000 177.584 -0.201 0.000 1.067 335 A CA -0.487 51.319 52.037 -0.385 0.000 0.683 335 A CB 1.047 19.387 19.000 -1.100 0.000 1.281 335 A HN 1.654 nan 8.150 nan 0.000 0.407 336 L N 2.846 123.968 121.223 -0.169 0.000 2.328 336 L HA 0.402 4.742 4.340 0.000 0.000 0.280 336 L C 1.455 178.336 176.870 0.018 0.000 1.111 336 L CA 0.827 55.658 54.840 -0.015 0.000 0.909 336 L CB 0.031 42.117 42.059 0.046 0.000 1.277 336 L HN 0.861 nan 8.230 nan 0.000 0.433 337 T N 0.352 114.943 114.554 0.061 0.000 3.023 337 T HA 0.147 4.497 4.350 0.000 0.000 0.266 337 T C 0.457 175.270 174.700 0.189 0.000 1.093 337 T CA 0.490 62.694 62.100 0.174 0.000 1.129 337 T CB -0.059 68.935 68.868 0.211 0.000 0.899 337 T HN 0.588 nan 8.240 nan 0.000 0.491 338 E N -0.212 120.040 120.200 0.087 0.000 2.321 338 E HA 0.590 4.940 4.350 0.000 0.000 0.278 338 E C -1.168 175.213 176.600 -0.366 0.000 0.902 338 E CA -0.613 55.766 56.400 -0.036 0.000 0.758 338 E CB 2.545 32.246 29.700 0.003 0.000 1.213 338 E HN 0.133 nan 8.360 nan 0.000 0.426 339 T N 0.410 114.672 114.554 -0.487 0.000 2.661 339 T HA 0.780 5.130 4.350 0.000 0.000 0.305 339 T C -1.370 173.182 174.700 -0.247 0.000 1.441 339 T CA 0.256 61.994 62.100 -0.603 0.000 0.999 339 T CB 1.718 70.528 68.868 -0.097 0.000 1.650 339 T HN 0.890 nan 8.240 nan 0.000 0.489 340 G N 1.271 110.129 108.800 0.097 0.000 2.339 340 G HA2 0.169 4.129 3.960 0.000 0.000 0.381 340 G HA3 0.169 4.129 3.960 0.000 0.000 0.381 340 G C -1.618 173.460 174.900 0.297 0.000 1.400 340 G CA -0.399 44.903 45.100 0.337 0.000 1.002 340 G HN 0.852 nan 8.290 nan 0.000 0.633 341 N N 0.567 119.095 118.700 -0.287 0.000 2.511 341 N HA 0.218 4.958 4.740 0.000 0.000 0.249 341 N C -0.416 174.760 175.510 -0.556 0.000 0.971 341 N CA -0.716 52.041 53.050 -0.488 0.000 0.938 341 N CB 0.764 38.563 38.487 -1.148 0.000 1.131 341 N HN 0.515 nan 8.380 nan 0.000 0.505 342 N N 2.896 121.272 118.700 -0.542 0.000 2.447 342 N HA -0.021 4.719 4.740 0.000 0.000 0.263 342 N C 0.200 175.179 175.510 -0.886 0.000 1.226 342 N CA 0.822 53.232 53.050 -1.068 0.000 0.906 342 N CB 0.045 38.104 38.487 -0.712 0.000 1.060 342 N HN 0.749 nan 8.380 nan 0.000 0.468 343 R N 2.001 121.739 120.500 -1.270 0.000 3.922 343 R HA -0.196 4.144 4.340 0.000 0.000 0.447 343 R C -0.031 175.827 176.300 -0.737 0.000 1.035 343 R CA 0.713 55.966 56.100 -1.411 0.000 1.289 343 R CB -2.121 27.723 30.300 -0.761 0.000 1.906 343 R HN 0.704 nan 8.270 nan 0.000 0.540 344 L N 0.357 121.222 121.223 -0.597 0.000 3.795 344 L HA -0.246 4.094 4.340 0.000 0.000 0.489 344 L C 1.468 178.221 176.870 -0.196 0.000 1.259 344 L CA 1.141 55.771 54.840 -0.350 0.000 0.765 344 L CB -1.337 40.674 42.059 -0.081 0.000 1.519 344 L HN 0.529 nan 8.230 nan 0.000 0.842 345 T N -3.952 110.461 114.554 -0.234 0.000 3.100 345 T HA 0.289 4.639 4.350 0.000 0.000 0.253 345 T C 0.696 175.345 174.700 -0.085 0.000 1.118 345 T CA -0.012 62.006 62.100 -0.137 0.000 1.058 345 T CB 0.165 68.941 68.868 -0.154 0.000 0.953 345 T HN 0.364 nan 8.240 nan 0.000 0.515 346 I N 2.692 123.210 120.570 -0.086 0.000 2.315 346 I HA 0.286 4.457 4.170 0.000 0.000 0.291 346 I C -0.086 176.059 176.117 0.047 0.000 1.006 346 I CA -0.903 60.395 61.300 -0.003 0.000 1.265 346 I CB 1.035 39.075 38.000 0.067 0.000 1.387 346 I HN 0.076 nan 8.210 nan 0.000 0.475 347 D N 6.407 126.831 120.400 0.040 0.000 2.493 347 D HA -0.059 4.581 4.640 0.000 0.000 0.240 347 D C 0.446 176.793 176.300 0.078 0.000 1.142 347 D CA 0.655 54.689 54.000 0.057 0.000 0.872 347 D CB 0.384 41.207 40.800 0.039 0.000 1.173 347 D HN 0.469 nan 8.370 nan 0.000 0.467 348 N N 2.845 121.612 118.700 0.113 0.000 2.727 348 N HA -0.288 4.452 4.740 0.000 0.000 0.249 348 N C 0.474 176.036 175.510 0.087 0.000 1.048 348 N CA 0.555 53.683 53.050 0.131 0.000 0.714 348 N CB -1.534 37.006 38.487 0.088 0.000 0.959 348 N HN 0.497 nan 8.380 nan 0.000 0.544 349 F N -0.464 119.434 119.950 -0.087 0.000 2.091 349 F HA -0.215 4.312 4.527 0.000 0.000 0.299 349 F C 1.900 177.528 175.800 -0.286 0.000 1.103 349 F CA 1.983 59.811 58.000 -0.287 0.000 1.228 349 F CB -0.333 38.325 39.000 -0.569 0.000 0.984 349 F HN 0.288 nan 8.300 nan 0.000 0.477 350 W N 0.479 121.741 121.300 -0.065 0.000 2.379 350 W HA -0.147 4.513 4.660 0.000 0.000 0.307 350 W C 2.924 179.399 176.519 -0.074 0.000 1.200 350 W CA 2.306 59.533 57.345 -0.197 0.000 1.297 350 W CB -1.295 28.134 29.460 -0.052 0.000 1.140 350 W HN 0.113 nan 8.180 nan 0.000 0.507 351 T N -2.615 112.082 114.554 0.238 0.000 2.937 351 T HA -0.009 4.341 4.350 0.000 0.000 0.260 351 T C 1.419 176.152 174.700 0.055 0.000 1.051 351 T CA 1.286 63.500 62.100 0.191 0.000 1.141 351 T CB -0.312 68.661 68.868 0.176 0.000 0.879 351 T HN 0.173 nan 8.240 nan 0.000 0.459 352 E N 0.296 120.483 120.200 -0.023 0.000 2.190 352 E HA 0.130 4.481 4.350 0.000 0.000 0.191 352 E C 2.329 178.853 176.600 -0.126 0.000 0.978 352 E CA 0.193 56.562 56.400 -0.052 0.000 0.839 352 E CB 0.261 29.944 29.700 -0.029 0.000 0.787 352 E HN 0.197 nan 8.360 nan 0.000 0.473 353 R N -0.265 120.058 120.500 -0.295 0.000 2.279 353 R HA 0.165 4.505 4.340 0.000 0.000 0.195 353 R C 1.627 177.681 176.300 -0.409 0.000 0.905 353 R CA 0.196 56.075 56.100 -0.368 0.000 1.044 353 R CB 0.166 30.192 30.300 -0.456 0.000 1.056 353 R HN 0.129 nan 8.270 nan 0.000 0.535 354 L N -0.433 120.514 121.223 -0.460 0.000 2.670 354 L HA 0.187 4.527 4.340 0.000 0.000 0.177 354 L C 1.800 178.702 176.870 0.054 0.000 1.181 354 L CA 0.814 55.526 54.840 -0.212 0.000 0.856 354 L CB -0.829 41.058 42.059 -0.286 0.000 1.205 354 L HN -0.018 nan 8.230 nan 0.000 0.506 355 L N 0.144 121.482 121.223 0.192 0.000 2.046 355 L HA 0.044 4.384 4.340 0.000 0.000 0.208 355 L C 2.177 179.108 176.870 0.102 0.000 1.077 355 L CA 2.224 57.208 54.840 0.240 0.000 0.747 355 L CB -1.326 40.931 42.059 0.331 0.000 0.896 355 L HN 0.357 nan 8.230 nan 0.000 0.432 356 G N -0.319 108.516 108.800 0.058 0.000 2.480 356 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 356 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 356 G C -0.660 174.248 174.900 0.013 0.000 1.200 356 G CA 0.974 46.089 45.100 0.025 0.000 0.782 356 G HN 0.383 nan 8.290 nan 0.000 0.554 357 P HA 0.053 nan 4.420 nan 0.000 0.221 357 P C 1.817 179.123 177.300 0.011 0.000 1.150 357 P CA 0.548 63.648 63.100 -0.000 0.000 0.800 357 P CB 0.003 31.697 31.700 -0.011 0.000 0.787 358 I N -0.356 120.233 120.570 0.031 0.000 2.202 358 I HA -0.207 3.963 4.170 0.000 0.000 0.242 358 I C 2.174 178.304 176.117 0.022 0.000 1.091 358 I CA 1.890 63.212 61.300 0.037 0.000 1.368 358 I CB -0.737 37.309 38.000 0.077 0.000 1.058 358 I HN 0.037 nan 8.210 nan 0.000 0.410 359 S N 0.996 116.711 115.700 0.024 0.000 2.522 359 S HA 0.080 4.550 4.470 0.000 0.000 0.227 359 S C 2.019 176.620 174.600 0.001 0.000 0.986 359 S CA 0.495 58.700 58.200 0.010 0.000 0.929 359 S CB -0.206 62.999 63.200 0.009 0.000 0.769 359 S HN 0.361 nan 8.310 nan 0.000 0.529 360 A N 1.065 123.885 122.820 0.001 0.000 2.066 360 A HA 0.091 4.411 4.320 0.000 0.000 0.218 360 A C 0.949 178.528 177.584 -0.008 0.000 1.157 360 A CA 0.986 53.020 52.037 -0.004 0.000 0.670 360 A CB -0.163 18.834 19.000 -0.005 0.000 0.804 360 A HN 0.595 nan 8.150 nan 0.000 0.453 361 D N -1.962 118.433 120.400 -0.009 0.000 2.863 361 D HA 0.521 5.161 4.640 0.000 0.000 0.245 361 D C 0.572 176.867 176.300 -0.008 0.000 1.211 361 D CA 0.241 54.233 54.000 -0.012 0.000 0.888 361 D CB 1.990 42.777 40.800 -0.021 0.000 1.483 361 D HN -0.018 nan 8.370 nan 0.000 0.533 362 A N 3.626 126.444 122.820 -0.004 0.000 2.066 362 A HA -0.100 4.220 4.320 0.000 0.000 0.218 362 A C 1.407 179.001 177.584 0.016 0.000 1.157 362 A CA 1.144 53.186 52.037 0.009 0.000 0.670 362 A CB 0.032 19.039 19.000 0.013 0.000 0.804 362 A HN 0.581 nan 8.150 nan 0.000 0.453 363 D N 0.369 120.768 120.400 -0.001 0.000 2.091 363 D HA -0.004 4.636 4.640 0.000 0.000 0.199 363 D C 2.318 178.602 176.300 -0.026 0.000 0.980 363 D CA 1.488 55.482 54.000 -0.010 0.000 0.831 363 D CB -0.616 40.168 40.800 -0.028 0.000 0.987 363 D HN 0.363 nan 8.370 nan 0.000 0.460 364 A N 1.275 124.075 122.820 -0.034 0.000 1.948 364 A HA -0.208 4.112 4.320 0.000 0.000 0.220 364 A C 2.262 179.834 177.584 -0.020 0.000 1.177 364 A CA 2.549 54.565 52.037 -0.036 0.000 0.636 364 A CB -0.726 18.256 19.000 -0.031 0.000 0.815 364 A HN 0.332 nan 8.150 nan 0.000 0.449 365 S N -0.792 114.903 115.700 -0.010 0.000 2.515 365 S HA -0.073 4.397 4.470 0.000 0.000 0.231 365 S C 1.420 176.009 174.600 -0.018 0.000 0.987 365 S CA 1.108 59.307 58.200 -0.003 0.000 0.936 365 S CB -0.235 62.966 63.200 0.001 0.000 0.766 365 S HN 0.682 nan 8.310 nan 0.000 0.528 366 E N 1.145 121.324 120.200 -0.035 0.000 2.511 366 E HA 0.110 4.460 4.350 0.000 0.000 0.196 366 E C 0.626 177.153 176.600 -0.122 0.000 1.066 366 E CA -0.203 56.138 56.400 -0.099 0.000 0.871 366 E CB -0.266 29.386 29.700 -0.081 0.000 0.863 366 E HN 0.860 nan 8.360 nan 0.000 0.520 367 I N -2.601 117.926 120.570 -0.071 0.000 2.813 367 I HA 0.035 4.206 4.170 0.000 0.000 0.287 367 I C 1.049 177.134 176.117 -0.053 0.000 1.196 367 I CA 0.032 61.289 61.300 -0.072 0.000 1.421 367 I CB 1.232 39.200 38.000 -0.054 0.000 1.365 367 I HN -0.198 nan 8.210 nan 0.000 0.591 368 A N 4.844 127.630 122.820 -0.058 0.000 1.984 368 A HA 0.197 4.518 4.320 0.000 0.000 0.214 368 A C 0.551 178.262 177.584 0.212 0.000 1.173 368 A CA 0.910 52.982 52.037 0.060 0.000 0.673 368 A CB -0.296 18.779 19.000 0.124 0.000 0.830 368 A HN 0.932 nan 8.150 nan 0.000 0.453 369 Y N -4.677 115.674 120.300 0.086 0.000 2.656 369 Y HA 0.666 5.216 4.550 0.000 0.000 0.334 369 Y C -1.337 174.645 175.900 0.137 0.000 1.179 369 Y CA -1.763 56.403 58.100 0.110 0.000 1.050 369 Y CB 0.968 39.481 38.460 0.088 0.000 1.308 369 Y HN -0.118 nan 8.280 nan 0.000 0.456 370 V N 3.667 123.801 119.914 0.367 0.000 2.577 370 V HA 0.469 4.589 4.120 0.000 0.000 0.303 370 V C -0.716 175.559 176.094 0.303 0.000 1.042 370 V CA -0.682 61.807 62.300 0.316 0.000 0.872 370 V CB 1.729 33.791 31.823 0.398 0.000 0.998 370 V HN 0.939 nan 8.190 nan 0.000 0.423 371 M N 5.969 125.718 119.600 0.248 0.000 2.311 371 M HA 0.733 5.213 4.480 0.000 0.000 0.325 371 M C -0.846 175.563 176.300 0.182 0.000 1.061 371 M CA -0.673 54.701 55.300 0.124 0.000 0.957 371 M CB 1.818 34.512 32.600 0.157 0.000 1.646 371 M HN 0.654 nan 8.290 nan 0.000 0.434 372 V N 2.743 122.782 119.914 0.207 0.000 2.834 372 V HA 0.560 4.680 4.120 0.000 0.000 0.313 372 V C -0.343 175.960 176.094 0.349 0.000 1.060 372 V CA -0.700 61.808 62.300 0.346 0.000 0.989 372 V CB 1.649 33.837 31.823 0.609 0.000 1.041 372 V HN 1.033 nan 8.190 nan 0.000 0.459 373 W N 3.305 124.571 121.300 -0.057 0.000 1.833 373 W HA 0.408 5.069 4.660 0.000 0.000 0.390 373 W C 0.862 177.498 176.519 0.196 0.000 1.680 373 W CA -0.607 56.643 57.345 -0.158 0.000 1.828 373 W CB 1.113 30.205 29.460 -0.612 0.000 1.357 373 W HN 0.919 nan 8.180 nan 0.000 0.720 374 R N 2.038 122.366 120.500 -0.287 0.000 2.637 374 R HA 0.156 4.496 4.340 0.000 0.000 0.269 374 R C -0.819 175.701 176.300 0.368 0.000 1.089 374 R CA -0.306 55.681 56.100 -0.189 0.000 1.177 374 R CB 0.193 30.249 30.300 -0.406 0.000 1.091 374 R HN 0.268 nan 8.270 nan 0.000 0.540 375 N N 0.645 119.539 118.700 0.323 0.000 3.105 375 N HA 0.207 4.948 4.740 0.000 0.000 0.256 375 N C -0.846 174.849 175.510 0.309 0.000 1.174 375 N CA -0.124 53.156 53.050 0.384 0.000 1.030 375 N CB 1.364 40.056 38.487 0.341 0.000 1.305 375 N HN 0.726 nan 8.380 nan 0.000 0.509 376 A N 1.538 124.502 122.820 0.241 0.000 2.565 376 A HA -0.036 4.285 4.320 0.000 0.000 0.237 376 A C 0.780 178.269 177.584 -0.159 0.000 1.053 376 A CA -0.077 51.957 52.037 -0.005 0.000 0.755 376 A CB 0.057 19.056 19.000 -0.002 0.000 0.980 376 A HN 0.620 nan 8.150 nan 0.000 0.506 377 N N 2.173 120.635 118.700 -0.398 0.000 2.442 377 N HA 0.043 4.783 4.740 0.000 0.000 0.265 377 N C 0.809 176.166 175.510 -0.255 0.000 1.138 377 N CA -0.489 52.347 53.050 -0.357 0.000 0.956 377 N CB 0.621 38.847 38.487 -0.435 0.000 1.067 377 N HN 0.593 nan 8.380 nan 0.000 0.474 378 L N 5.887 126.968 121.223 -0.236 0.000 2.046 378 L HA -0.079 4.261 4.340 0.000 0.000 0.208 378 L C 2.325 179.130 176.870 -0.109 0.000 1.077 378 L CA 1.885 56.629 54.840 -0.160 0.000 0.747 378 L CB -1.003 40.953 42.059 -0.173 0.000 0.896 378 L HN 0.749 nan 8.230 nan 0.000 0.432 379 A N -0.903 121.856 122.820 -0.100 0.000 2.019 379 A HA -0.233 4.087 4.320 0.000 0.000 0.219 379 A C 2.519 180.061 177.584 -0.069 0.000 1.164 379 A CA 1.903 53.904 52.037 -0.060 0.000 0.644 379 A CB -0.494 18.484 19.000 -0.038 0.000 0.805 379 A HN 0.507 nan 8.150 nan 0.000 0.449 380 R N -0.809 119.628 120.500 -0.106 0.000 2.123 380 R HA 0.075 4.415 4.340 0.000 0.000 0.209 380 R C 1.646 177.884 176.300 -0.104 0.000 1.078 380 R CA 1.036 57.071 56.100 -0.109 0.000 1.028 380 R CB -0.010 30.196 30.300 -0.157 0.000 0.939 380 R HN 0.519 nan 8.270 nan 0.000 0.463 381 E N -0.215 119.910 120.200 -0.125 0.000 2.415 381 E HA 0.047 4.397 4.350 0.000 0.000 0.197 381 E C 0.312 176.867 176.600 -0.076 0.000 1.007 381 E CA 0.701 57.037 56.400 -0.106 0.000 0.890 381 E CB 0.988 30.610 29.700 -0.130 0.000 0.891 381 E HN 0.384 nan 8.360 nan 0.000 0.496 382 K N 0.508 120.866 120.400 -0.069 0.000 3.467 382 K HA -0.181 4.139 4.320 0.000 0.000 0.309 382 K C 0.202 176.775 176.600 -0.045 0.000 1.350 382 K CA 1.130 57.388 56.287 -0.050 0.000 0.934 382 K CB -2.771 29.703 32.500 -0.043 0.000 1.312 382 K HN 0.462 nan 8.250 nan 0.000 0.461 383 S N -2.085 113.585 115.700 -0.050 0.000 2.615 383 S HA 0.662 5.132 4.470 0.000 0.000 0.269 383 S C -1.140 173.444 174.600 -0.027 0.000 1.161 383 S CA -0.581 57.595 58.200 -0.039 0.000 0.817 383 S CB 1.769 64.939 63.200 -0.049 0.000 1.131 383 S HN 0.448 nan 8.310 nan 0.000 0.467 384 E N 0.785 120.977 120.200 -0.014 0.000 2.167 384 E HA 0.357 4.707 4.350 0.000 0.000 0.284 384 E C -0.918 175.661 176.600 -0.035 0.000 1.016 384 E CA -0.198 56.224 56.400 0.038 0.000 0.817 384 E CB 1.226 30.975 29.700 0.081 0.000 1.080 384 E HN 0.521 nan 8.360 nan 0.000 0.397 385 Q N 4.669 124.489 119.800 0.034 0.000 2.296 385 Q HA 0.373 4.713 4.340 0.000 0.000 0.254 385 Q C -1.884 174.171 176.000 0.091 0.000 0.936 385 Q CA -0.585 55.173 55.803 -0.075 0.000 0.834 385 Q CB 0.754 29.513 28.738 0.035 0.000 1.340 385 Q HN 0.520 nan 8.270 nan 0.000 0.428 386 F N 0.832 120.639 119.950 -0.238 0.000 2.703 386 F HA 0.578 5.105 4.527 0.000 0.000 0.308 386 F C -1.557 174.033 175.800 -0.351 0.000 1.126 386 F CA -0.912 57.051 58.000 -0.061 0.000 0.959 386 F CB 0.838 39.890 39.000 0.087 0.000 1.297 386 F HN 0.321 nan 8.300 nan 0.000 0.441 387 F N 1.013 121.192 119.950 0.380 0.000 2.831 387 F HA 0.668 5.195 4.527 0.000 0.000 0.334 387 F C 0.810 176.826 175.800 0.359 0.000 1.071 387 F CA 0.094 58.258 58.000 0.273 0.000 1.172 387 F CB 0.935 40.144 39.000 0.349 0.000 1.054 387 F HN 0.773 nan 8.300 nan 0.000 0.572 388 A N 1.519 124.587 122.820 0.412 0.000 2.337 388 A HA 0.743 5.064 4.320 0.000 0.000 0.331 388 A C -2.524 175.035 177.584 -0.043 0.000 1.137 388 A CA -1.796 50.235 52.037 -0.010 0.000 0.807 388 A CB 0.789 19.477 19.000 -0.520 0.000 1.250 388 A HN -0.166 nan 8.150 nan 0.000 0.468 389 P HA 0.533 nan 4.420 nan 0.000 0.277 389 P C -1.008 176.142 177.300 -0.249 0.000 1.276 389 P CA 0.026 62.912 63.100 -0.357 0.000 0.788 389 P CB 0.433 31.919 31.700 -0.358 0.000 1.114 390 F N -4.261 115.612 119.950 -0.128 0.000 2.629 390 F HA 0.734 5.261 4.527 0.000 0.000 0.316 390 F C -2.935 172.864 175.800 -0.002 0.000 1.081 390 F CA -3.603 54.373 58.000 -0.040 0.000 0.954 390 F CB -0.525 38.465 39.000 -0.015 0.000 1.337 390 F HN -0.000 nan 8.300 nan 0.000 0.474 391 P HA 0.244 nan 4.420 nan 0.000 0.264 391 P C 0.693 178.070 177.300 0.128 0.000 1.193 391 P CA 1.756 64.929 63.100 0.121 0.000 0.763 391 P CB 0.686 32.459 31.700 0.122 0.000 0.810 392 G N 1.213 110.028 108.800 0.024 0.000 2.217 392 G HA2 -0.239 3.722 3.960 0.000 0.000 0.246 392 G HA3 -0.239 3.722 3.960 0.000 0.000 0.246 392 G C 0.338 175.201 174.900 -0.061 0.000 0.990 392 G CA -0.350 44.762 45.100 0.020 0.000 0.627 392 G HN 0.621 nan 8.290 nan 0.000 0.522 393 Q N 0.713 120.339 119.800 -0.290 0.000 2.392 393 Q HA 0.561 4.901 4.340 0.000 0.000 0.262 393 Q C 1.835 177.739 176.000 -0.159 0.000 1.003 393 Q CA 0.699 56.243 55.803 -0.430 0.000 0.888 393 Q CB 1.062 29.156 28.738 -1.073 0.000 1.260 393 Q HN 0.728 nan 8.270 nan 0.000 0.435 394 A N 2.871 125.651 122.820 -0.066 0.000 1.978 394 A HA -0.181 4.139 4.320 0.000 0.000 0.220 394 A C 1.634 179.247 177.584 0.049 0.000 1.170 394 A CA 2.259 54.300 52.037 0.007 0.000 0.636 394 A CB -0.590 18.426 19.000 0.027 0.000 0.810 394 A HN 0.835 nan 8.150 nan 0.000 0.448 395 T N -3.682 110.918 114.554 0.077 0.000 3.144 395 T HA 0.527 4.877 4.350 0.000 0.000 0.249 395 T C 1.499 176.333 174.700 0.223 0.000 1.089 395 T CA 0.874 63.104 62.100 0.216 0.000 0.989 395 T CB 0.103 69.193 68.868 0.371 0.000 0.992 395 T HN 0.474 nan 8.240 nan 0.000 0.540 396 A N 2.396 125.264 122.820 0.079 0.000 1.883 396 A HA -0.109 4.212 4.320 0.000 0.000 0.217 396 A C 2.163 179.816 177.584 0.115 0.000 1.186 396 A CA 1.733 53.806 52.037 0.060 0.000 0.624 396 A CB -0.756 18.236 19.000 -0.014 0.000 0.822 396 A HN 0.472 nan 8.150 nan 0.000 0.444 397 D N -0.564 119.895 120.400 0.098 0.000 2.144 397 D HA -0.115 4.525 4.640 0.000 0.000 0.200 397 D C 1.557 177.932 176.300 0.125 0.000 0.978 397 D CA 1.549 55.602 54.000 0.089 0.000 0.833 397 D CB -0.389 40.451 40.800 0.068 0.000 0.961 397 D HN 0.538 nan 8.370 nan 0.000 0.470 398 D N -0.978 119.539 120.400 0.196 0.000 2.178 398 D HA -0.144 4.496 4.640 0.000 0.000 0.202 398 D C 1.699 178.179 176.300 0.299 0.000 0.974 398 D CA 0.376 54.537 54.000 0.268 0.000 0.841 398 D CB -0.102 40.908 40.800 0.351 0.000 0.953 398 D HN 0.051 nan 8.370 nan 0.000 0.478 399 F N 1.305 121.244 119.950 -0.018 0.000 2.186 399 F HA 0.015 4.542 4.527 0.000 0.000 0.299 399 F C 1.931 177.641 175.800 -0.150 0.000 1.090 399 F CA 1.196 58.936 58.000 -0.434 0.000 1.307 399 F CB -0.035 38.517 39.000 -0.745 0.000 1.019 399 F HN -0.155 nan 8.300 nan 0.000 0.489 400 K N -0.080 120.289 120.400 -0.050 0.000 2.057 400 K HA -0.171 4.149 4.320 0.000 0.000 0.207 400 K C 2.205 178.779 176.600 -0.044 0.000 1.049 400 K CA 1.623 57.860 56.287 -0.083 0.000 0.931 400 K CB -0.218 32.276 32.500 -0.010 0.000 0.714 400 K HN 0.247 nan 8.250 nan 0.000 0.440 401 R N -0.073 120.437 120.500 0.016 0.000 2.081 401 R HA -0.139 4.201 4.340 0.000 0.000 0.235 401 R C 2.252 178.560 176.300 0.012 0.000 1.131 401 R CA 1.545 57.659 56.100 0.022 0.000 0.960 401 R CB -0.449 29.897 30.300 0.077 0.000 0.856 401 R HN 0.186 nan 8.270 nan 0.000 0.436 402 F N 0.828 120.713 119.950 -0.109 0.000 2.069 402 F HA -0.322 4.206 4.527 0.000 0.000 0.298 402 F C 2.324 177.979 175.800 -0.241 0.000 1.113 402 F CA 1.669 59.602 58.000 -0.110 0.000 1.214 402 F CB -0.605 38.363 39.000 -0.053 0.000 0.978 402 F HN 0.016 nan 8.300 nan 0.000 0.474 403 Y N 1.397 121.370 120.300 -0.545 0.000 2.114 403 Y HA -0.298 4.252 4.550 0.000 0.000 0.282 403 Y C 2.401 177.942 175.900 -0.598 0.000 1.165 403 Y CA 2.358 59.885 58.100 -0.955 0.000 1.148 403 Y CB -1.009 36.640 38.460 -1.351 0.000 0.972 403 Y HN 0.281 nan 8.280 nan 0.000 0.504 404 Q N 0.655 120.094 119.800 -0.602 0.000 2.224 404 Q HA -0.074 4.266 4.340 0.000 0.000 0.203 404 Q C 1.016 176.774 176.000 -0.402 0.000 0.970 404 Q CA 0.759 56.227 55.803 -0.559 0.000 0.865 404 Q CB -0.333 28.244 28.738 -0.268 0.000 0.922 404 Q HN 0.552 nan 8.270 nan 0.000 0.445 405 S N 0.540 116.048 115.700 -0.321 0.000 2.558 405 S HA -0.098 4.373 4.470 0.000 0.000 0.293 405 S C 0.833 175.309 174.600 -0.206 0.000 1.292 405 S CA -0.041 58.026 58.200 -0.221 0.000 1.063 405 S CB 1.224 64.305 63.200 -0.199 0.000 0.831 405 S HN 0.322 nan 8.310 nan 0.000 0.499 406 E N 2.728 122.851 120.200 -0.127 0.000 2.160 406 E HA -0.135 4.216 4.350 0.000 0.000 0.195 406 E C 1.378 177.999 176.600 0.034 0.000 0.991 406 E CA 1.522 57.888 56.400 -0.057 0.000 0.810 406 E CB -0.357 29.321 29.700 -0.036 0.000 0.742 406 E HN 0.598 nan 8.360 nan 0.000 0.466 407 V N 0.006 119.899 119.914 -0.034 0.000 2.358 407 V HA -0.084 4.036 4.120 0.000 0.000 0.246 407 V C 0.921 177.080 176.094 0.108 0.000 1.047 407 V CA 0.984 63.279 62.300 -0.009 0.000 1.035 407 V CB 0.086 31.864 31.823 -0.075 0.000 0.658 407 V HN 0.096 nan 8.190 nan 0.000 0.452 408 V N 2.251 122.131 119.914 -0.057 0.000 2.461 408 V HA 0.285 4.405 4.120 0.000 0.000 0.275 408 V C -0.205 175.901 176.094 0.020 0.000 1.047 408 V CA -0.118 62.132 62.300 -0.084 0.000 0.955 408 V CB 1.090 32.649 31.823 -0.441 0.000 0.988 408 V HN 0.223 nan 8.190 nan 0.000 0.471 409 L N 5.539 126.850 121.223 0.147 0.000 2.313 409 L HA 0.581 4.921 4.340 0.000 0.000 0.283 409 L C -0.535 176.579 176.870 0.406 0.000 1.013 409 L CA -0.220 54.724 54.840 0.173 0.000 0.816 409 L CB 1.263 43.352 42.059 0.050 0.000 1.236 409 L HN 0.423 nan 8.230 nan 0.000 0.419 410 F N 0.590 120.600 119.950 0.099 0.000 2.452 410 F HA 0.227 4.755 4.527 0.000 0.000 0.353 410 F C 1.688 177.555 175.800 0.112 0.000 1.089 410 F CA -0.835 57.267 58.000 0.170 0.000 1.080 410 F CB 0.565 39.714 39.000 0.249 0.000 1.399 410 F HN 0.544 nan 8.300 nan 0.000 0.492 411 E N 0.349 120.727 120.200 0.296 0.000 2.160 411 E HA -0.232 4.118 4.350 0.000 0.000 0.195 411 E C 1.369 178.076 176.600 0.179 0.000 0.991 411 E CA 1.679 58.197 56.400 0.197 0.000 0.810 411 E CB -0.125 29.694 29.700 0.198 0.000 0.742 411 E HN 0.672 nan 8.360 nan 0.000 0.466 412 D N 0.073 120.598 120.400 0.208 0.000 2.310 412 D HA -0.173 4.467 4.640 0.000 0.000 0.212 412 D C 0.799 177.156 176.300 0.095 0.000 0.965 412 D CA 0.946 55.035 54.000 0.148 0.000 0.879 412 D CB -0.187 40.710 40.800 0.161 0.000 0.921 412 D HN 0.332 nan 8.370 nan 0.000 0.510 413 E N -0.265 119.986 120.200 0.085 0.000 2.660 413 E HA 0.229 4.579 4.350 0.000 0.000 0.216 413 E C 0.073 176.665 176.600 -0.012 0.000 0.986 413 E CA -0.367 56.041 56.400 0.012 0.000 1.037 413 E CB 0.910 30.586 29.700 -0.040 0.000 1.041 413 E HN 0.231 nan 8.360 nan 0.000 0.480 414 L N 3.877 125.115 121.223 0.026 0.000 2.490 414 L HA 0.132 4.472 4.340 0.000 0.000 0.274 414 L C -1.640 175.220 176.870 -0.016 0.000 1.201 414 L CA -1.336 53.505 54.840 0.001 0.000 0.869 414 L CB -0.157 41.924 42.059 0.036 0.000 1.123 414 L HN -0.056 nan 8.230 nan 0.000 0.484 415 P HA 0.185 nan 4.420 nan 0.000 0.275 415 P C -2.623 174.663 177.300 -0.024 0.000 1.266 415 P CA -1.527 61.555 63.100 -0.030 0.000 0.793 415 P CB -0.375 31.302 31.700 -0.039 0.000 1.074 416 P HA 0.151 nan 4.420 nan 0.000 0.269 416 P C 0.548 177.818 177.300 -0.051 0.000 1.252 416 P CA 0.196 63.297 63.100 0.000 0.000 0.780 416 P CB 0.361 32.075 31.700 0.023 0.000 0.829 417 L N 2.566 123.684 121.223 -0.174 0.000 2.446 417 L HA 0.031 4.371 4.340 0.000 0.000 0.219 417 L C 0.995 177.631 176.870 -0.391 0.000 1.116 417 L CA 0.832 55.451 54.840 -0.368 0.000 0.844 417 L CB -0.390 41.286 42.059 -0.638 0.000 0.970 417 L HN 0.316 nan 8.230 nan 0.000 0.457 418 Y N -0.397 119.964 120.300 0.101 0.000 2.555 418 Y HA 0.322 4.872 4.550 0.000 0.000 0.259 418 Y C 1.319 177.278 175.900 0.099 0.000 1.179 418 Y CA -0.301 57.875 58.100 0.128 0.000 1.230 418 Y CB -0.264 38.294 38.460 0.164 0.000 1.146 418 Y HN 0.022 nan 8.280 nan 0.000 0.526 419 R N 0.000 120.594 120.500 0.157 0.000 2.786 419 R HA 0.000 4.340 4.340 0.000 0.000 0.208 419 R CA 0.000 56.171 56.100 0.118 0.000 0.921 419 R CB 0.000 30.352 30.300 0.087 0.000 0.687 419 R HN 0.000 nan 8.270 nan 0.000 0.535