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 2c1i_1_A DATA FIRST_RESID 46 DATA SEQUENCE FEQKIESLKK EKDDQLSEGN QKEHFRQGQA EVIAYYPLQG EKVISSVREL DATA SEQUENCE INQDVKDKLE SKDNLVFYYT EQEESGLKGV VNRNVTKQIY DXXXXXIEET DATA SEQUENCE EKTSLGKVHL TEDGQPFTLD QLFSDASKAK EQLIKELTSF XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XDLSAWNFDY KDSQIILYXX XXXXXXXEIA LPVSAFFDVI DATA SEQUENCE QSSYLLEKDA ALYQSYFDKK HQKVVALTFN DGPNPATTPQ VLETLAKYDI DATA SEQUENCE KATFFVLGKN VSGNEDLVKR IKSEGHVVGN HSWSHPILSQ LSLDEAKKQI DATA SEQUENCE TDTEDVLTKV LGSSSKLMRP PYGAITDDIR NSLDLSFIMW DVDSLDWKSK DATA SEQUENCE NEASILTEIQ HQVANGSIVL MHDIHSPTVN ALPRVIEYLK NQGYTFVTIP DATA SEQUENCE EMLNTRLKAH ELYYSRDE 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 46 F HA 0.000 nan 4.527 nan 0.000 0.279 46 F C 0.000 175.791 175.800 -0.015 0.000 0.967 46 F CA 0.000 57.994 58.000 -0.010 0.000 1.383 46 F CB 0.000 38.997 39.000 -0.006 0.000 1.145 47 E N 0.789 121.035 120.200 0.077 0.000 2.085 47 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 47 E C 1.866 178.398 176.600 -0.114 0.000 0.994 47 E CA 1.974 58.357 56.400 -0.029 0.000 0.801 47 E CB -0.101 29.635 29.700 0.059 0.000 0.743 47 E HN 0.361 nan 8.360 nan 0.000 0.453 48 Q N 0.089 119.845 119.800 -0.073 0.000 2.167 48 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 48 Q C 1.762 177.685 176.000 -0.129 0.000 0.970 48 Q CA 1.299 57.055 55.803 -0.078 0.000 0.855 48 Q CB -0.108 28.607 28.738 -0.040 0.000 0.911 48 Q HN 0.018 nan 8.270 nan 0.000 0.438 49 K N -0.231 120.058 120.400 -0.186 0.000 2.057 49 K HA -0.006 4.314 4.320 -0.001 0.000 0.206 49 K C 1.711 178.137 176.600 -0.290 0.000 1.050 49 K CA 0.748 56.902 56.287 -0.222 0.000 0.935 49 K CB -0.204 32.151 32.500 -0.242 0.000 0.715 49 K HN 0.132 nan 8.250 nan 0.000 0.439 50 I N 1.431 121.767 120.570 -0.390 0.000 2.226 50 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 50 I C 1.907 177.905 176.117 -0.198 0.000 1.100 50 I CA 1.384 62.482 61.300 -0.337 0.000 1.374 50 I CB -0.882 36.903 38.000 -0.358 0.000 1.057 50 I HN 0.291 nan 8.210 nan 0.000 0.413 51 E N 0.712 120.817 120.200 -0.157 0.000 2.118 51 E HA -0.148 4.202 4.350 -0.001 0.000 0.195 51 E C 2.363 178.902 176.600 -0.102 0.000 0.992 51 E CA 1.183 57.521 56.400 -0.104 0.000 0.804 51 E CB -0.108 29.544 29.700 -0.080 0.000 0.741 51 E HN 0.376 nan 8.360 nan 0.000 0.458 52 S N 0.845 116.473 115.700 -0.121 0.000 2.383 52 S HA -0.037 4.433 4.470 -0.001 0.000 0.227 52 S C 2.144 176.662 174.600 -0.136 0.000 1.026 52 S CA 0.515 58.647 58.200 -0.113 0.000 0.981 52 S CB -0.116 63.019 63.200 -0.109 0.000 0.818 52 S HN 0.185 nan 8.310 nan 0.000 0.472 53 L N 1.135 122.251 121.223 -0.179 0.000 2.046 53 L HA -0.128 4.211 4.340 -0.001 0.000 0.208 53 L C 2.418 179.207 176.870 -0.134 0.000 1.077 53 L CA 1.273 55.976 54.840 -0.228 0.000 0.747 53 L CB -0.469 41.363 42.059 -0.378 0.000 0.896 53 L HN 0.243 nan 8.230 nan 0.000 0.432 54 K N 0.153 120.540 120.400 -0.022 0.000 2.097 54 K HA -0.215 4.104 4.320 -0.001 0.000 0.206 54 K C 2.178 178.769 176.600 -0.014 0.000 1.049 54 K CA 1.246 57.571 56.287 0.064 0.000 0.933 54 K CB -0.093 32.417 32.500 0.016 0.000 0.717 54 K HN 0.187 nan 8.250 nan 0.000 0.442 55 K N 1.678 122.043 120.400 -0.058 0.000 2.057 55 K HA -0.179 4.140 4.320 -0.001 0.000 0.206 55 K C 1.673 178.215 176.600 -0.096 0.000 1.050 55 K CA 1.519 57.768 56.287 -0.062 0.000 0.935 55 K CB 0.118 32.580 32.500 -0.064 0.000 0.715 55 K HN 0.114 nan 8.250 nan 0.000 0.439 56 E N 0.432 120.552 120.200 -0.133 0.000 2.051 56 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 56 E C 2.041 178.500 176.600 -0.235 0.000 0.991 56 E CA 1.178 57.476 56.400 -0.169 0.000 0.799 56 E CB 0.129 29.723 29.700 -0.177 0.000 0.748 56 E HN 0.178 nan 8.360 nan 0.000 0.449 57 K N 0.764 120.987 120.400 -0.296 0.000 2.097 57 K HA -0.130 4.190 4.320 -0.001 0.000 0.205 57 K C 1.645 178.066 176.600 -0.298 0.000 1.050 57 K CA 0.965 57.007 56.287 -0.409 0.000 0.938 57 K CB -0.176 31.985 32.500 -0.566 0.000 0.718 57 K HN 0.116 nan 8.250 nan 0.000 0.442 58 D N 1.347 121.700 120.400 -0.079 0.000 2.117 58 D HA -0.127 4.512 4.640 -0.001 0.000 0.197 58 D C 1.459 177.693 176.300 -0.109 0.000 0.987 58 D CA 1.016 55.004 54.000 -0.020 0.000 0.829 58 D CB -0.110 40.718 40.800 0.046 0.000 0.961 58 D HN 0.116 nan 8.370 nan 0.000 0.460 59 D N 0.341 120.667 120.400 -0.123 0.000 2.144 59 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 59 D C 2.084 178.286 176.300 -0.162 0.000 0.984 59 D CA 0.790 54.719 54.000 -0.119 0.000 0.834 59 D CB -0.125 40.610 40.800 -0.108 0.000 0.955 59 D HN 0.347 nan 8.370 nan 0.000 0.465 60 Q N -0.600 119.055 119.800 -0.241 0.000 2.123 60 Q HA 0.095 4.434 4.340 -0.001 0.000 0.199 60 Q C 1.730 177.531 176.000 -0.331 0.000 0.966 60 Q CA 0.722 56.353 55.803 -0.287 0.000 0.845 60 Q CB 0.332 28.843 28.738 -0.377 0.000 0.907 60 Q HN 0.257 nan 8.270 nan 0.000 0.439 61 L N -0.567 120.383 121.223 -0.455 0.000 2.966 61 L HA 0.151 4.491 4.340 -0.001 0.000 0.262 61 L C 1.938 178.596 176.870 -0.352 0.000 1.165 61 L CA 0.075 54.576 54.840 -0.564 0.000 0.978 61 L CB 0.367 41.721 42.059 -1.176 0.000 1.337 61 L HN 0.133 nan 8.230 nan 0.000 0.563 62 S N -0.930 114.671 115.700 -0.165 0.000 2.382 62 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 62 S C 0.891 175.520 174.600 0.048 0.000 1.027 62 S CA 0.675 58.902 58.200 0.045 0.000 0.991 62 S CB -0.215 63.019 63.200 0.056 0.000 0.823 62 S HN 0.269 nan 8.310 nan 0.000 0.469 63 E N 1.508 121.704 120.200 -0.005 0.000 2.344 63 E HA 0.385 4.734 4.350 -0.001 0.000 0.270 63 E C 1.111 177.725 176.600 0.024 0.000 1.021 63 E CA 0.742 57.147 56.400 0.010 0.000 0.887 63 E CB 0.625 30.318 29.700 -0.011 0.000 0.997 63 E HN 0.582 nan 8.360 nan 0.000 0.429 64 G N 3.615 112.443 108.800 0.045 0.000 2.159 64 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.256 64 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.256 64 G C 0.238 175.193 174.900 0.092 0.000 0.977 64 G CA 0.025 45.159 45.100 0.057 0.000 0.652 64 G HN 0.497 nan 8.290 nan 0.000 0.531 65 N N -0.235 118.539 118.700 0.123 0.000 2.321 65 N HA 0.508 5.248 4.740 -0.001 0.000 0.290 65 N C -0.685 174.939 175.510 0.190 0.000 1.212 65 N CA -0.538 52.627 53.050 0.190 0.000 0.767 65 N CB 1.369 40.024 38.487 0.279 0.000 1.494 65 N HN 0.345 nan 8.380 nan 0.000 0.479 66 Q N 0.589 120.508 119.800 0.198 0.000 2.316 66 Q HA 0.318 4.658 4.340 -0.001 0.000 0.264 66 Q C -0.703 175.352 176.000 0.092 0.000 0.987 66 Q CA -0.545 55.352 55.803 0.156 0.000 0.852 66 Q CB 2.682 31.519 28.738 0.165 0.000 1.287 66 Q HN 0.279 nan 8.270 nan 0.000 0.448 67 K N 2.475 122.871 120.400 -0.008 0.000 2.234 67 K HA 0.194 4.514 4.320 -0.001 0.000 0.277 67 K C -0.892 175.649 176.600 -0.099 0.000 1.038 67 K CA -0.164 55.974 56.287 -0.248 0.000 0.888 67 K CB 0.994 33.285 32.500 -0.348 0.000 1.091 67 K HN 0.545 nan 8.250 nan 0.000 0.467 68 E N 2.821 122.955 120.200 -0.110 0.000 2.191 68 E HA 0.149 4.498 4.350 -0.001 0.000 0.274 68 E C -1.618 175.061 176.600 0.132 0.000 0.948 68 E CA -0.798 55.667 56.400 0.108 0.000 0.802 68 E CB 0.921 30.791 29.700 0.283 0.000 1.137 68 E HN 0.580 nan 8.360 nan 0.000 0.397 69 H N 3.710 122.839 119.070 0.098 0.000 2.856 69 H HA 0.511 5.066 4.556 -0.001 0.000 0.355 69 H C -1.703 173.722 175.328 0.160 0.000 1.079 69 H CA -0.658 55.384 56.048 -0.009 0.000 1.240 69 H CB 0.530 30.255 29.762 -0.061 0.000 1.701 69 H HN 0.470 nan 8.280 nan 0.000 0.527 70 F N 0.899 120.698 119.950 -0.251 0.000 2.807 70 F HA 0.609 5.135 4.527 -0.001 0.000 0.316 70 F C -1.652 174.021 175.800 -0.210 0.000 1.162 70 F CA -1.179 56.667 58.000 -0.257 0.000 0.910 70 F CB 1.146 40.088 39.000 -0.097 0.000 1.314 70 F HN 0.440 nan 8.300 nan 0.000 0.454 71 R N 0.934 121.442 120.500 0.013 0.000 2.589 71 R HA 0.605 4.944 4.340 -0.001 0.000 0.293 71 R C -1.490 174.928 176.300 0.196 0.000 0.963 71 R CA -1.045 55.049 56.100 -0.010 0.000 0.905 71 R CB 2.046 32.324 30.300 -0.036 0.000 1.144 71 R HN 0.790 nan 8.270 nan 0.000 0.459 72 Q N 1.161 121.050 119.800 0.148 0.000 2.303 72 Q HA 0.384 4.724 4.340 -0.001 0.000 0.267 72 Q C 0.074 176.127 176.000 0.089 0.000 1.011 72 Q CA 0.341 56.250 55.803 0.177 0.000 0.740 72 Q CB 1.789 30.695 28.738 0.281 0.000 1.250 72 Q HN 0.826 nan 8.270 nan 0.000 0.458 73 G N 2.527 111.364 108.800 0.063 0.000 2.583 73 G HA2 -0.398 3.562 3.960 -0.001 0.000 0.292 73 G HA3 -0.398 3.562 3.960 -0.001 0.000 0.292 73 G C 0.434 175.351 174.900 0.028 0.000 1.203 73 G CA 0.540 45.664 45.100 0.040 0.000 0.987 73 G HN 0.665 nan 8.290 nan 0.000 0.554 74 Q N 0.835 120.649 119.800 0.022 0.000 2.444 74 Q HA 0.476 4.815 4.340 -0.001 0.000 0.206 74 Q C 1.324 177.329 176.000 0.009 0.000 0.948 74 Q CA 0.456 56.268 55.803 0.015 0.000 0.946 74 Q CB 0.251 28.998 28.738 0.016 0.000 1.027 74 Q HN 0.867 nan 8.270 nan 0.000 0.513 75 A N 1.408 124.232 122.820 0.005 0.000 2.331 75 A HA 0.241 4.561 4.320 -0.001 0.000 0.283 75 A C -0.561 176.980 177.584 -0.071 0.000 1.142 75 A CA -0.384 51.640 52.037 -0.021 0.000 0.812 75 A CB 0.590 19.583 19.000 -0.011 0.000 1.074 75 A HN 0.169 nan 8.150 nan 0.000 0.497 76 E N 1.960 122.098 120.200 -0.103 0.000 2.197 76 E HA 0.530 4.879 4.350 -0.001 0.000 0.281 76 E C -1.365 175.060 176.600 -0.291 0.000 0.995 76 E CA -0.404 55.892 56.400 -0.173 0.000 0.808 76 E CB 1.096 30.740 29.700 -0.092 0.000 1.093 76 E HN 0.397 nan 8.360 nan 0.000 0.394 77 V N 6.114 125.738 119.914 -0.483 0.000 2.604 77 V HA 0.460 4.580 4.120 -0.001 0.000 0.305 77 V C -0.244 175.554 176.094 -0.495 0.000 1.043 77 V CA -0.709 61.234 62.300 -0.595 0.000 0.888 77 V CB 1.686 32.911 31.823 -0.997 0.000 0.995 77 V HN 0.651 nan 8.190 nan 0.000 0.429 78 I N 3.611 123.952 120.570 -0.382 0.000 2.439 78 I HA 0.738 4.908 4.170 -0.001 0.000 0.285 78 I C -0.010 176.067 176.117 -0.066 0.000 1.021 78 I CA -0.515 60.633 61.300 -0.253 0.000 1.091 78 I CB 1.904 39.711 38.000 -0.322 0.000 1.242 78 I HN 0.704 nan 8.210 nan 0.000 0.439 79 A N 6.057 128.791 122.820 -0.143 0.000 2.331 79 A HA 0.713 5.033 4.320 -0.001 0.000 0.320 79 A C -1.511 175.790 177.584 -0.472 0.000 1.138 79 A CA -0.333 51.599 52.037 -0.176 0.000 0.790 79 A CB 0.553 19.341 19.000 -0.354 0.000 1.206 79 A HN 0.598 nan 8.150 nan 0.000 0.470 80 Y N 1.976 122.206 120.300 -0.116 0.000 2.434 80 Y HA 0.402 4.951 4.550 -0.001 0.000 0.341 80 Y C -0.776 175.068 175.900 -0.094 0.000 0.965 80 Y CA 0.059 58.115 58.100 -0.073 0.000 1.205 80 Y CB 0.622 39.128 38.460 0.076 0.000 1.121 80 Y HN 0.593 nan 8.280 nan 0.000 0.507 81 Y N 5.133 125.561 120.300 0.212 0.000 2.313 81 Y HA 0.308 4.858 4.550 -0.001 0.000 0.332 81 Y C -2.125 173.858 175.900 0.139 0.000 1.071 81 Y CA -3.455 54.731 58.100 0.144 0.000 1.169 81 Y CB 0.496 39.006 38.460 0.084 0.000 1.192 81 Y HN 0.404 nan 8.280 nan 0.000 0.487 82 P HA 0.195 nan 4.420 nan 0.000 0.278 82 P C -0.753 176.634 177.300 0.145 0.000 1.238 82 P CA -0.184 63.025 63.100 0.181 0.000 0.794 82 P CB 1.399 33.184 31.700 0.143 0.000 0.955 83 L N 2.103 123.394 121.223 0.113 0.000 2.343 83 L HA 0.417 4.756 4.340 -0.001 0.000 0.275 83 L C 0.626 177.534 176.870 0.063 0.000 1.056 83 L CA -0.539 54.351 54.840 0.083 0.000 0.804 83 L CB 1.055 43.160 42.059 0.076 0.000 1.203 83 L HN 0.324 nan 8.230 nan 0.000 0.440 84 Q N 1.404 121.234 119.800 0.051 0.000 2.339 84 Q HA 0.518 4.857 4.340 -0.001 0.000 0.268 84 Q C 0.246 176.266 176.000 0.034 0.000 1.027 84 Q CA 0.390 56.218 55.803 0.040 0.000 0.759 84 Q CB 1.598 30.359 28.738 0.038 0.000 1.244 84 Q HN 0.762 nan 8.270 nan 0.000 0.464 85 G N 3.808 112.626 108.800 0.030 0.000 2.686 85 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.329 85 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.329 85 G C 0.413 175.331 174.900 0.031 0.000 1.187 85 G CA 0.678 45.794 45.100 0.027 0.000 0.965 85 G HN 0.587 nan 8.290 nan 0.000 0.549 86 E N 1.036 121.253 120.200 0.029 0.000 2.693 86 E HA 0.377 4.727 4.350 -0.001 0.000 0.214 86 E C 0.258 176.877 176.600 0.032 0.000 0.990 86 E CA 0.277 56.695 56.400 0.031 0.000 1.047 86 E CB 0.072 29.787 29.700 0.025 0.000 1.039 86 E HN 0.547 nan 8.360 nan 0.000 0.475 87 K N 0.118 120.538 120.400 0.033 0.000 2.397 87 K HA 0.395 4.715 4.320 -0.001 0.000 0.253 87 K C -0.832 175.790 176.600 0.036 0.000 0.932 87 K CA -0.852 55.452 56.287 0.029 0.000 0.795 87 K CB 1.589 34.101 32.500 0.020 0.000 1.159 87 K HN -0.143 nan 8.250 nan 0.000 0.424 88 V N 5.556 125.490 119.914 0.033 0.000 2.599 88 V HA -0.007 4.113 4.120 -0.001 0.000 0.300 88 V C 0.606 176.708 176.094 0.014 0.000 1.034 88 V CA 0.181 62.502 62.300 0.035 0.000 1.115 88 V CB 0.377 32.202 31.823 0.004 0.000 0.934 88 V HN 0.689 nan 8.190 nan 0.000 0.485 89 I N 5.154 125.744 120.570 0.033 0.000 2.483 89 I HA 0.020 4.190 4.170 -0.001 0.000 0.291 89 I C 1.550 177.661 176.117 -0.009 0.000 1.112 89 I CA 0.221 61.535 61.300 0.024 0.000 1.350 89 I CB 0.655 38.684 38.000 0.047 0.000 1.419 89 I HN 0.753 nan 8.210 nan 0.000 0.523 90 S N 3.312 118.999 115.700 -0.022 0.000 2.370 90 S HA -0.186 4.284 4.470 -0.001 0.000 0.226 90 S C 2.071 176.641 174.600 -0.050 0.000 1.033 90 S CA 1.763 59.931 58.200 -0.053 0.000 1.011 90 S CB -0.166 63.010 63.200 -0.039 0.000 0.852 90 S HN 0.869 nan 8.310 nan 0.000 0.457 91 S N 1.143 116.833 115.700 -0.016 0.000 2.453 91 S HA 0.032 4.502 4.470 -0.001 0.000 0.231 91 S C 1.760 176.355 174.600 -0.008 0.000 1.005 91 S CA 0.619 58.814 58.200 -0.008 0.000 0.949 91 S CB -0.512 62.698 63.200 0.017 0.000 0.774 91 S HN 0.290 nan 8.310 nan 0.000 0.510 92 V N 2.160 122.076 119.914 0.003 0.000 2.379 92 V HA -0.039 4.081 4.120 -0.001 0.000 0.245 92 V C 2.855 178.966 176.094 0.029 0.000 1.044 92 V CA 1.886 64.206 62.300 0.032 0.000 1.036 92 V CB -0.789 31.079 31.823 0.076 0.000 0.664 92 V HN 0.517 nan 8.190 nan 0.000 0.453 93 R N 0.497 120.957 120.500 -0.067 0.000 2.091 93 R HA -0.256 4.083 4.340 -0.001 0.000 0.238 93 R C 2.283 178.485 176.300 -0.164 0.000 1.136 93 R CA 2.194 58.122 56.100 -0.286 0.000 0.959 93 R CB -0.286 29.656 30.300 -0.597 0.000 0.856 93 R HN 0.509 nan 8.270 nan 0.000 0.437 94 E N 0.459 120.590 120.200 -0.114 0.000 2.077 94 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 94 E C 1.779 178.350 176.600 -0.048 0.000 0.989 94 E CA 1.251 57.605 56.400 -0.078 0.000 0.800 94 E CB -0.345 29.322 29.700 -0.055 0.000 0.746 94 E HN 0.345 nan 8.360 nan 0.000 0.452 95 L N 0.160 121.367 121.223 -0.027 0.000 2.046 95 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 95 L C 2.220 179.071 176.870 -0.031 0.000 1.077 95 L CA 1.527 56.358 54.840 -0.016 0.000 0.747 95 L CB -0.385 41.672 42.059 -0.004 0.000 0.896 95 L HN 0.257 nan 8.230 nan 0.000 0.432 96 I N -0.378 120.167 120.570 -0.042 0.000 2.179 96 I HA -0.308 3.862 4.170 -0.001 0.000 0.242 96 I C 2.007 178.006 176.117 -0.197 0.000 1.088 96 I CA 1.207 62.399 61.300 -0.180 0.000 1.357 96 I CB -0.504 37.435 38.000 -0.101 0.000 1.051 96 I HN 0.344 nan 8.210 nan 0.000 0.409 97 N N 0.398 119.043 118.700 -0.091 0.000 2.223 97 N HA -0.228 4.512 4.740 -0.001 0.000 0.185 97 N C 1.823 177.301 175.510 -0.054 0.000 1.016 97 N CA 1.025 54.028 53.050 -0.079 0.000 0.863 97 N CB -0.325 38.106 38.487 -0.093 0.000 0.983 97 N HN 0.293 nan 8.380 nan 0.000 0.429 98 Q N 0.888 120.662 119.800 -0.042 0.000 2.124 98 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 98 Q C 1.375 177.380 176.000 0.009 0.000 0.977 98 Q CA 1.510 57.304 55.803 -0.016 0.000 0.850 98 Q CB -0.436 28.296 28.738 -0.009 0.000 0.901 98 Q HN 0.388 nan 8.270 nan 0.000 0.429 99 D N -1.658 118.750 120.400 0.013 0.000 2.117 99 D HA -0.119 4.520 4.640 -0.001 0.000 0.198 99 D C 1.669 178.039 176.300 0.117 0.000 0.982 99 D CA 1.170 55.217 54.000 0.079 0.000 0.828 99 D CB 0.124 41.019 40.800 0.157 0.000 0.967 99 D HN 0.138 nan 8.370 nan 0.000 0.464 100 V N 0.603 120.567 119.914 0.084 0.000 2.324 100 V HA -0.273 3.846 4.120 -0.001 0.000 0.250 100 V C 2.307 178.464 176.094 0.105 0.000 1.060 100 V CA 1.853 64.245 62.300 0.153 0.000 1.042 100 V CB -0.442 31.475 31.823 0.156 0.000 0.650 100 V HN 0.257 nan 8.190 nan 0.000 0.450 101 K N -0.566 119.863 120.400 0.049 0.000 2.097 101 K HA -0.144 4.176 4.320 -0.001 0.000 0.205 101 K C 1.712 178.335 176.600 0.039 0.000 1.050 101 K CA 1.600 57.906 56.287 0.031 0.000 0.938 101 K CB -0.144 32.359 32.500 0.005 0.000 0.718 101 K HN 0.470 nan 8.250 nan 0.000 0.442 102 D N -0.317 120.109 120.400 0.044 0.000 2.379 102 D HA 0.031 4.671 4.640 -0.001 0.000 0.218 102 D C 1.147 177.474 176.300 0.045 0.000 1.006 102 D CA 0.910 54.932 54.000 0.037 0.000 0.893 102 D CB 0.497 41.314 40.800 0.029 0.000 1.019 102 D HN 0.015 nan 8.370 nan 0.000 0.503 103 K N -0.323 120.116 120.400 0.064 0.000 2.450 103 K HA 0.196 4.516 4.320 -0.001 0.000 0.206 103 K C 0.074 176.720 176.600 0.076 0.000 1.148 103 K CA -0.314 56.011 56.287 0.063 0.000 1.014 103 K CB 1.360 33.899 32.500 0.065 0.000 0.966 103 K HN -0.115 nan 8.250 nan 0.000 0.566 104 L N 2.822 124.107 121.223 0.103 0.000 2.433 104 L HA 0.078 4.418 4.340 -0.001 0.000 0.275 104 L C -0.278 176.635 176.870 0.072 0.000 1.128 104 L CA 0.491 55.397 54.840 0.110 0.000 0.875 104 L CB 0.272 42.431 42.059 0.167 0.000 1.171 104 L HN 0.040 nan 8.230 nan 0.000 0.463 105 E N 2.446 122.675 120.200 0.050 0.000 2.301 105 E HA 0.074 4.423 4.350 -0.001 0.000 0.275 105 E C -0.362 176.259 176.600 0.034 0.000 1.030 105 E CA -0.320 56.101 56.400 0.036 0.000 0.852 105 E CB 1.538 31.253 29.700 0.024 0.000 1.060 105 E HN 0.540 nan 8.360 nan 0.000 0.401 106 S N 3.316 119.034 115.700 0.031 0.000 4.183 106 S HA 0.062 4.532 4.470 -0.001 0.000 0.195 106 S C -0.408 174.205 174.600 0.021 0.000 1.421 106 S CA -0.192 58.025 58.200 0.028 0.000 0.920 106 S CB -0.498 62.718 63.200 0.028 0.000 1.525 106 S HN 0.225 nan 8.310 nan 0.000 0.447 107 K N 1.124 121.536 120.400 0.020 0.000 2.238 107 K HA 0.259 4.579 4.320 -0.001 0.000 0.239 107 K C -0.820 175.793 176.600 0.022 0.000 0.987 107 K CA -0.999 55.299 56.287 0.019 0.000 0.857 107 K CB 0.783 33.294 32.500 0.019 0.000 1.154 107 K HN 0.094 nan 8.250 nan 0.000 0.439 108 D N 2.471 122.887 120.400 0.027 0.000 2.498 108 D HA 0.031 4.670 4.640 -0.001 0.000 0.229 108 D C -1.085 175.249 176.300 0.057 0.000 1.188 108 D CA 0.095 54.118 54.000 0.038 0.000 1.028 108 D CB -0.663 40.158 40.800 0.036 0.000 1.087 108 D HN 0.460 nan 8.370 nan 0.000 0.510 109 N N 1.494 120.220 118.700 0.043 0.000 2.571 109 N HA 0.485 5.225 4.740 -0.001 0.000 0.273 109 N C -1.591 173.931 175.510 0.021 0.000 1.340 109 N CA -1.035 52.048 53.050 0.056 0.000 0.789 109 N CB 0.954 39.468 38.487 0.045 0.000 1.514 109 N HN 0.069 nan 8.380 nan 0.000 0.499 110 L N 0.271 121.519 121.223 0.042 0.000 2.305 110 L HA 0.687 5.027 4.340 -0.001 0.000 0.284 110 L C -1.545 175.290 176.870 -0.058 0.000 1.013 110 L CA -0.743 54.059 54.840 -0.064 0.000 0.819 110 L CB 1.270 43.288 42.059 -0.067 0.000 1.227 110 L HN 0.478 nan 8.230 nan 0.000 0.417 111 V N 5.793 125.562 119.914 -0.242 0.000 2.495 111 V HA 0.510 4.630 4.120 -0.001 0.000 0.298 111 V C -0.565 175.303 176.094 -0.376 0.000 1.031 111 V CA -0.381 61.789 62.300 -0.217 0.000 0.871 111 V CB 1.441 33.141 31.823 -0.206 0.000 0.988 111 V HN 0.534 nan 8.190 nan 0.000 0.432 112 F N 3.633 123.560 119.950 -0.038 0.000 2.469 112 F HA 0.680 5.206 4.527 -0.001 0.000 0.332 112 F C -0.415 175.349 175.800 -0.060 0.000 1.103 112 F CA -0.626 57.420 58.000 0.077 0.000 0.979 112 F CB 1.635 40.792 39.000 0.261 0.000 1.137 112 F HN 0.342 nan 8.300 nan 0.000 0.463 113 Y N 2.297 122.800 120.300 0.338 0.000 2.429 113 Y HA 0.595 5.145 4.550 -0.001 0.000 0.342 113 Y C -0.602 175.519 175.900 0.368 0.000 1.004 113 Y CA -1.159 57.068 58.100 0.211 0.000 1.075 113 Y CB 1.632 40.152 38.460 0.099 0.000 1.214 113 Y HN 0.569 nan 8.280 nan 0.000 0.455 114 Y N -1.326 119.150 120.300 0.292 0.000 2.725 114 Y HA 0.813 5.363 4.550 -0.000 0.000 0.333 114 Y C -0.958 175.021 175.900 0.132 0.000 1.242 114 Y CA -1.305 56.919 58.100 0.206 0.000 1.059 114 Y CB 1.249 39.781 38.460 0.119 0.000 1.306 114 Y HN 0.548 nan 8.280 nan 0.000 0.454 115 T N -1.885 112.830 114.554 0.268 0.000 2.865 115 T HA 0.787 5.137 4.350 -0.001 0.000 0.294 115 T C -1.360 173.432 174.700 0.154 0.000 1.119 115 T CA -0.847 61.325 62.100 0.121 0.000 1.007 115 T CB 2.596 71.530 68.868 0.111 0.000 1.225 115 T HN 0.793 nan 8.240 nan 0.000 0.515 116 E N 0.331 120.578 120.200 0.078 0.000 2.314 116 E HA 0.339 4.689 4.350 -0.001 0.000 0.272 116 E C -1.144 175.480 176.600 0.038 0.000 0.884 116 E CA -0.787 55.654 56.400 0.068 0.000 0.753 116 E CB 2.664 32.403 29.700 0.065 0.000 1.213 116 E HN 0.698 nan 8.360 nan 0.000 0.432 117 Q N 2.098 121.920 119.800 0.036 0.000 2.293 117 Q HA 0.175 4.514 4.340 -0.001 0.000 0.251 117 Q C -0.775 175.237 176.000 0.020 0.000 0.930 117 Q CA 0.268 56.086 55.803 0.026 0.000 0.893 117 Q CB 0.826 29.581 28.738 0.027 0.000 1.215 117 Q HN 0.471 nan 8.270 nan 0.000 0.425 118 E N 1.999 122.209 120.200 0.017 0.000 2.416 118 E HA 0.248 4.598 4.350 -0.001 0.000 0.273 118 E C -1.157 175.458 176.600 0.024 0.000 0.935 118 E CA -0.979 55.433 56.400 0.021 0.000 0.784 118 E CB 1.404 31.116 29.700 0.020 0.000 1.301 118 E HN 0.563 nan 8.360 nan 0.000 0.454 119 E N 0.795 121.013 120.200 0.029 0.000 2.404 119 E HA 0.007 4.357 4.350 -0.001 0.000 0.261 119 E C 0.667 177.297 176.600 0.049 0.000 1.074 119 E CA 0.279 56.697 56.400 0.031 0.000 0.917 119 E CB 1.010 30.731 29.700 0.034 0.000 0.965 119 E HN 0.605 nan 8.360 nan 0.000 0.433 120 S N 0.827 116.552 115.700 0.041 0.000 2.503 120 S HA 0.151 4.621 4.470 -0.001 0.000 0.215 120 S C 1.398 176.061 174.600 0.106 0.000 1.003 120 S CA 0.447 58.689 58.200 0.069 0.000 0.910 120 S CB 0.297 63.502 63.200 0.009 0.000 0.790 120 S HN 0.771 nan 8.310 nan 0.000 0.514 121 G N 0.796 109.648 108.800 0.086 0.000 2.176 121 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.253 121 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.253 121 G C -0.142 174.754 174.900 -0.007 0.000 0.979 121 G CA 0.361 45.555 45.100 0.157 0.000 0.641 121 G HN 0.546 nan 8.290 nan 0.000 0.530 122 L N 0.045 121.185 121.223 -0.138 0.000 2.342 122 L HA 0.565 4.905 4.340 -0.001 0.000 0.271 122 L C 0.622 177.417 176.870 -0.126 0.000 1.008 122 L CA -1.122 53.575 54.840 -0.239 0.000 0.818 122 L CB 1.848 43.670 42.059 -0.395 0.000 1.296 122 L HN 0.087 nan 8.230 nan 0.000 0.427 123 K N 1.207 121.564 120.400 -0.072 0.000 2.379 123 K HA 0.284 4.604 4.320 -0.001 0.000 0.284 123 K C 0.869 177.437 176.600 -0.054 0.000 1.044 123 K CA 0.857 57.105 56.287 -0.064 0.000 0.974 123 K CB 0.467 32.912 32.500 -0.091 0.000 0.962 123 K HN 0.824 nan 8.250 nan 0.000 0.474 124 G N 2.101 110.863 108.800 -0.065 0.000 2.148 124 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.254 124 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.254 124 G C -0.361 174.494 174.900 -0.076 0.000 0.981 124 G CA 0.176 45.243 45.100 -0.055 0.000 0.670 124 G HN 0.490 nan 8.290 nan 0.000 0.528 125 V N 0.547 120.377 119.914 -0.140 0.000 2.540 125 V HA 0.781 4.900 4.120 -0.001 0.000 0.302 125 V C 0.523 176.557 176.094 -0.101 0.000 1.035 125 V CA -0.315 61.852 62.300 -0.221 0.000 0.873 125 V CB 1.912 33.377 31.823 -0.596 0.000 0.992 125 V HN 1.100 nan 8.190 nan 0.000 0.428 126 V N 1.926 121.818 119.914 -0.036 0.000 2.960 126 V HA 0.700 4.820 4.120 -0.001 0.000 0.315 126 V C -0.578 175.538 176.094 0.038 0.000 1.087 126 V CA -0.866 61.438 62.300 0.006 0.000 0.982 126 V CB 2.119 33.947 31.823 0.010 0.000 1.039 126 V HN 0.856 nan 8.190 nan 0.000 0.437 127 N N 1.467 120.185 118.700 0.030 0.000 2.370 127 N HA 0.588 5.328 4.740 -0.001 0.000 0.303 127 N C -1.121 174.374 175.510 -0.024 0.000 1.103 127 N CA -1.011 52.032 53.050 -0.012 0.000 0.848 127 N CB 1.571 40.042 38.487 -0.026 0.000 1.235 127 N HN 0.525 nan 8.380 nan 0.000 0.496 128 R N 1.794 122.262 120.500 -0.053 0.000 2.265 128 R HA 0.334 4.674 4.340 -0.001 0.000 0.328 128 R C -0.966 175.298 176.300 -0.061 0.000 0.969 128 R CA -0.714 55.369 56.100 -0.028 0.000 0.832 128 R CB 0.511 30.814 30.300 0.004 0.000 1.139 128 R HN 0.572 nan 8.270 nan 0.000 0.457 129 N N 1.634 120.307 118.700 -0.046 0.000 2.472 129 N HA 0.209 4.949 4.740 -0.001 0.000 0.277 129 N C -0.448 175.025 175.510 -0.061 0.000 1.081 129 N CA -0.327 52.684 53.050 -0.066 0.000 0.973 129 N CB 1.791 40.243 38.487 -0.058 0.000 1.105 129 N HN 0.163 nan 8.380 nan 0.000 0.470 130 V N 1.895 121.766 119.914 -0.071 0.000 2.370 130 V HA 0.358 4.478 4.120 -0.001 0.000 0.283 130 V C 0.352 176.365 176.094 -0.134 0.000 1.023 130 V CA -0.522 61.740 62.300 -0.063 0.000 0.857 130 V CB 1.325 33.155 31.823 0.012 0.000 0.985 130 V HN 0.570 nan 8.190 nan 0.000 0.443 131 T N 5.296 119.669 114.554 -0.301 0.000 2.829 131 T HA 0.448 4.798 4.350 -0.001 0.000 0.282 131 T C -0.307 174.183 174.700 -0.350 0.000 0.990 131 T CA -0.557 61.284 62.100 -0.433 0.000 1.028 131 T CB 1.267 69.615 68.868 -0.867 0.000 0.951 131 T HN 0.669 nan 8.240 nan 0.000 0.460 132 K N 2.621 122.871 120.400 -0.250 0.000 2.376 132 K HA 0.425 4.745 4.320 -0.001 0.000 0.257 132 K C -1.044 175.428 176.600 -0.212 0.000 0.939 132 K CA -0.636 55.468 56.287 -0.305 0.000 0.809 132 K CB 1.439 33.749 32.500 -0.317 0.000 1.121 132 K HN 0.603 nan 8.250 nan 0.000 0.425 133 Q N 5.307 125.023 119.800 -0.141 0.000 2.337 133 Q HA 0.418 4.758 4.340 -0.001 0.000 0.270 133 Q C -1.396 174.554 176.000 -0.084 0.000 1.043 133 Q CA -0.725 55.027 55.803 -0.085 0.000 0.794 133 Q CB 1.395 30.152 28.738 0.031 0.000 1.281 133 Q HN 0.639 nan 8.270 nan 0.000 0.446 134 I N 3.973 124.444 120.570 -0.164 0.000 2.406 134 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 134 I C -1.171 174.851 176.117 -0.159 0.000 0.999 134 I CA -0.863 60.377 61.300 -0.100 0.000 1.124 134 I CB 1.108 39.059 38.000 -0.082 0.000 1.289 134 I HN 0.622 nan 8.210 nan 0.000 0.441 135 Y N 3.974 124.301 120.300 0.046 0.000 2.330 135 Y HA 0.340 4.889 4.550 -0.001 0.000 0.336 135 Y C 0.202 176.127 175.900 0.042 0.000 1.036 135 Y CA -0.372 57.761 58.100 0.054 0.000 1.125 135 Y CB 1.273 39.782 38.460 0.081 0.000 1.194 135 Y HN 0.504 nan 8.280 nan 0.000 0.469 143 E N 5.272 125.552 120.200 0.134 0.000 2.214 143 E HA 0.716 5.066 4.350 -0.001 0.000 0.274 143 E C -0.997 175.644 176.600 0.068 0.000 0.977 143 E CA -0.334 56.115 56.400 0.082 0.000 0.827 143 E CB 2.049 31.782 29.700 0.054 0.000 1.130 143 E HN 0.631 nan 8.360 nan 0.000 0.394 144 E N 0.695 120.874 120.200 -0.035 0.000 2.383 144 E HA 0.565 4.915 4.350 -0.001 0.000 0.275 144 E C -1.482 175.011 176.600 -0.179 0.000 0.918 144 E CA -0.794 55.471 56.400 -0.225 0.000 0.764 144 E CB 1.660 31.023 29.700 -0.561 0.000 1.252 144 E HN 0.184 nan 8.360 nan 0.000 0.449 145 T N 1.263 115.692 114.554 -0.209 0.000 2.916 145 T HA 0.515 4.864 4.350 -0.001 0.000 0.298 145 T C -1.367 173.236 174.700 -0.162 0.000 1.031 145 T CA -1.004 61.011 62.100 -0.143 0.000 0.993 145 T CB 1.127 69.939 68.868 -0.093 0.000 1.045 145 T HN 0.604 nan 8.240 nan 0.000 0.454 146 E N 1.251 121.375 120.200 -0.126 0.000 2.256 146 E HA 0.695 5.044 4.350 -0.001 0.000 0.267 146 E C -1.168 175.374 176.600 -0.096 0.000 0.892 146 E CA -1.277 55.053 56.400 -0.116 0.000 0.775 146 E CB 2.175 31.819 29.700 -0.092 0.000 1.207 146 E HN 0.207 nan 8.360 nan 0.000 0.420 147 K N 1.447 121.783 120.400 -0.107 0.000 2.367 147 K HA 0.214 4.534 4.320 -0.001 0.000 0.263 147 K C -0.839 175.689 176.600 -0.120 0.000 1.000 147 K CA -0.368 55.861 56.287 -0.098 0.000 0.891 147 K CB 1.696 34.143 32.500 -0.089 0.000 1.117 147 K HN 0.585 nan 8.250 nan 0.000 0.443 148 T N 2.324 116.816 114.554 -0.103 0.000 2.882 148 T HA 0.117 4.467 4.350 -0.001 0.000 0.287 148 T C -0.017 174.620 174.700 -0.106 0.000 1.014 148 T CA 0.321 62.353 62.100 -0.114 0.000 1.049 148 T CB 0.588 69.410 68.868 -0.077 0.000 1.001 148 T HN 0.731 nan 8.240 nan 0.000 0.525 149 S N 2.378 118.011 115.700 -0.111 0.000 3.348 149 S HA -0.163 4.307 4.470 -0.001 0.000 0.366 149 S C 1.086 175.616 174.600 -0.117 0.000 0.953 149 S CA 0.579 58.710 58.200 -0.116 0.000 1.255 149 S CB -1.651 61.475 63.200 -0.124 0.000 0.906 149 S HN 0.781 nan 8.310 nan 0.000 0.495 150 L N 1.279 122.445 121.223 -0.095 0.000 2.089 150 L HA 0.162 4.501 4.340 -0.001 0.000 0.213 150 L C 1.072 177.902 176.870 -0.067 0.000 1.079 150 L CA 2.364 57.165 54.840 -0.065 0.000 0.758 150 L CB -0.331 41.715 42.059 -0.020 0.000 0.891 150 L HN 0.659 nan 8.230 nan 0.000 0.433 151 G N -1.533 107.223 108.800 -0.074 0.000 2.649 151 G HA2 0.480 4.439 3.960 -0.001 0.000 0.290 151 G HA3 0.480 4.439 3.960 -0.001 0.000 0.290 151 G C -1.868 172.965 174.900 -0.112 0.000 1.426 151 G CA -0.589 44.459 45.100 -0.086 0.000 0.794 151 G HN 0.116 nan 8.290 nan 0.000 0.483 152 K N -0.800 119.514 120.400 -0.142 0.000 2.523 152 K HA 0.649 4.969 4.320 -0.001 0.000 0.257 152 K C -1.087 175.354 176.600 -0.265 0.000 0.932 152 K CA -0.776 55.388 56.287 -0.205 0.000 0.812 152 K CB 2.584 34.925 32.500 -0.264 0.000 1.326 152 K HN 0.899 nan 8.250 nan 0.000 0.433 153 V N 0.087 119.840 119.914 -0.267 0.000 2.680 153 V HA 0.612 4.732 4.120 -0.001 0.000 0.309 153 V C -0.918 174.979 176.094 -0.329 0.000 1.052 153 V CA -0.672 61.480 62.300 -0.247 0.000 0.908 153 V CB 1.589 33.371 31.823 -0.069 0.000 1.001 153 V HN 0.782 nan 8.190 nan 0.000 0.431 154 H N 4.223 123.312 119.070 0.032 0.000 2.463 154 H HA 0.800 5.356 4.556 -0.001 0.000 0.332 154 H C -0.794 174.618 175.328 0.139 0.000 1.127 154 H CA -0.459 55.631 56.048 0.070 0.000 1.238 154 H CB 2.061 31.923 29.762 0.166 0.000 1.478 154 H HN 0.613 nan 8.280 nan 0.000 0.499 155 L N 1.321 122.665 121.223 0.202 0.000 2.434 155 L HA 0.237 4.577 4.340 -0.001 0.000 0.260 155 L C 0.550 177.481 176.870 0.101 0.000 0.983 155 L CA -1.045 53.884 54.840 0.149 0.000 0.820 155 L CB 2.413 44.522 42.059 0.084 0.000 1.361 155 L HN 0.656 nan 8.230 nan 0.000 0.410 156 T N -3.339 111.288 114.554 0.121 0.000 2.802 156 T HA 0.041 4.390 4.350 -0.001 0.000 0.305 156 T C 0.871 175.598 174.700 0.046 0.000 1.053 156 T CA -0.310 61.838 62.100 0.079 0.000 1.058 156 T CB 1.161 70.094 68.868 0.108 0.000 0.988 156 T HN 0.797 nan 8.240 nan 0.000 0.539 157 E N 0.487 120.702 120.200 0.026 0.000 2.267 157 E HA -0.193 4.157 4.350 -0.001 0.000 0.197 157 E C 1.151 177.767 176.600 0.026 0.000 0.998 157 E CA 1.365 57.776 56.400 0.018 0.000 0.830 157 E CB -0.081 29.623 29.700 0.007 0.000 0.751 157 E HN 0.842 nan 8.360 nan 0.000 0.491 158 D N -1.438 118.981 120.400 0.032 0.000 2.358 158 D HA 0.043 4.682 4.640 -0.001 0.000 0.224 158 D C 0.941 177.263 176.300 0.037 0.000 1.123 158 D CA 0.620 54.638 54.000 0.031 0.000 0.833 158 D CB 0.330 41.146 40.800 0.027 0.000 0.946 158 D HN 0.225 nan 8.370 nan 0.000 0.505 159 G N 0.576 109.403 108.800 0.045 0.000 2.132 159 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.228 159 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.228 159 G C -0.101 174.830 174.900 0.053 0.000 1.000 159 G CA -0.232 44.896 45.100 0.047 0.000 0.693 159 G HN 0.370 nan 8.290 nan 0.000 0.515 160 Q N -0.378 119.463 119.800 0.068 0.000 2.226 160 Q HA 0.517 4.857 4.340 -0.001 0.000 0.256 160 Q C -2.615 173.450 176.000 0.108 0.000 0.962 160 Q CA -2.250 53.597 55.803 0.074 0.000 0.887 160 Q CB 1.299 30.079 28.738 0.070 0.000 1.282 160 Q HN 0.169 nan 8.270 nan 0.000 0.449 161 P HA 0.069 nan 4.420 nan 0.000 0.267 161 P C -1.015 176.399 177.300 0.189 0.000 1.205 161 P CA 0.176 63.352 63.100 0.126 0.000 0.765 161 P CB 0.149 31.894 31.700 0.075 0.000 0.828 162 F N 3.871 123.878 119.950 0.095 0.000 2.449 162 F HA 0.512 5.039 4.527 -0.000 0.000 0.342 162 F C -0.091 175.797 175.800 0.146 0.000 1.127 162 F CA -0.049 58.002 58.000 0.086 0.000 0.975 162 F CB 1.087 40.131 39.000 0.073 0.000 1.146 162 F HN 0.256 nan 8.300 nan 0.000 0.444 163 T N 3.585 117.818 114.554 -0.535 0.000 2.942 163 T HA 0.284 4.633 4.350 -0.001 0.000 0.289 163 T C 0.637 174.991 174.700 -0.576 0.000 1.044 163 T CA -0.826 61.122 62.100 -0.253 0.000 1.023 163 T CB 1.637 70.433 68.868 -0.119 0.000 1.123 163 T HN 0.661 nan 8.240 nan 0.000 0.512 164 L N 1.422 122.432 121.223 -0.354 0.000 2.127 164 L HA -0.088 4.252 4.340 -0.001 0.000 0.211 164 L C 2.205 178.765 176.870 -0.516 0.000 1.089 164 L CA 2.271 56.659 54.840 -0.754 0.000 0.757 164 L CB -1.074 40.559 42.059 -0.710 0.000 0.899 164 L HN 0.900 nan 8.230 nan 0.000 0.434 165 D N -1.474 118.709 120.400 -0.362 0.000 2.218 165 D HA -0.280 4.360 4.640 -0.001 0.000 0.204 165 D C 1.706 177.867 176.300 -0.231 0.000 0.976 165 D CA 1.177 55.057 54.000 -0.199 0.000 0.853 165 D CB -0.472 40.205 40.800 -0.205 0.000 0.939 165 D HN 0.565 nan 8.370 nan 0.000 0.481 166 Q N -0.435 119.072 119.800 -0.489 0.000 2.437 166 Q HA -0.013 4.326 4.340 -0.001 0.000 0.210 166 Q C 1.949 177.685 176.000 -0.440 0.000 0.972 166 Q CA 0.115 55.636 55.803 -0.471 0.000 0.903 166 Q CB -0.021 28.272 28.738 -0.741 0.000 0.967 166 Q HN 0.197 nan 8.270 nan 0.000 0.486 167 L N -0.360 120.479 121.223 -0.640 0.000 2.395 167 L HA 0.075 4.415 4.340 -0.001 0.000 0.218 167 L C -0.365 176.050 176.870 -0.759 0.000 1.130 167 L CA 1.083 55.450 54.840 -0.788 0.000 0.826 167 L CB 0.198 41.565 42.059 -1.153 0.000 0.941 167 L HN -0.097 nan 8.230 nan 0.000 0.451 168 F N -1.608 118.265 119.950 -0.129 0.000 2.508 168 F HA 0.323 4.850 4.527 -0.000 0.000 0.325 168 F C 1.690 177.472 175.800 -0.029 0.000 1.090 168 F CA -0.224 57.735 58.000 -0.070 0.000 0.945 168 F CB 1.239 40.164 39.000 -0.126 0.000 1.156 168 F HN -0.137 nan 8.300 nan 0.000 0.463 169 S N -0.895 114.925 115.700 0.200 0.000 2.428 169 S HA -0.085 4.384 4.470 -0.001 0.000 0.230 169 S C 0.291 174.952 174.600 0.102 0.000 1.014 169 S CA 0.943 59.220 58.200 0.128 0.000 0.957 169 S CB -0.043 63.234 63.200 0.128 0.000 0.784 169 S HN 0.647 nan 8.310 nan 0.000 0.499 170 D N 0.535 121.002 120.400 0.112 0.000 2.375 170 D HA 0.627 5.267 4.640 -0.001 0.000 0.259 170 D C 0.745 177.020 176.300 -0.041 0.000 1.235 170 D CA -0.054 53.966 54.000 0.033 0.000 0.924 170 D CB 1.306 42.123 40.800 0.028 0.000 1.143 170 D HN 0.148 nan 8.370 nan 0.000 0.529 171 A N 2.435 125.222 122.820 -0.056 0.000 1.940 171 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 171 A C 2.126 179.572 177.584 -0.230 0.000 1.176 171 A CA 1.820 53.765 52.037 -0.153 0.000 0.631 171 A CB -0.151 18.773 19.000 -0.126 0.000 0.814 171 A HN 0.482 nan 8.150 nan 0.000 0.446 172 S N -0.691 114.918 115.700 -0.152 0.000 2.356 172 S HA -0.193 4.277 4.470 -0.001 0.000 0.223 172 S C 2.136 176.645 174.600 -0.151 0.000 1.032 172 S CA 1.901 60.017 58.200 -0.141 0.000 1.005 172 S CB -0.293 62.855 63.200 -0.087 0.000 0.867 172 S HN 0.616 nan 8.310 nan 0.000 0.449 173 K N 0.370 120.694 120.400 -0.127 0.000 2.097 173 K HA 0.013 4.332 4.320 -0.001 0.000 0.205 173 K C 2.184 178.681 176.600 -0.173 0.000 1.050 173 K CA 1.054 57.276 56.287 -0.108 0.000 0.938 173 K CB -0.452 32.016 32.500 -0.053 0.000 0.718 173 K HN 0.385 nan 8.250 nan 0.000 0.442 174 A N 1.658 124.283 122.820 -0.325 0.000 1.877 174 A HA -0.219 4.101 4.320 -0.001 0.000 0.216 174 A C 2.044 179.298 177.584 -0.550 0.000 1.186 174 A CA 1.812 53.474 52.037 -0.624 0.000 0.620 174 A CB -0.530 17.593 19.000 -1.463 0.000 0.822 174 A HN 0.338 nan 8.150 nan 0.000 0.443 175 K N -0.417 119.675 120.400 -0.514 0.000 2.044 175 K HA -0.248 4.071 4.320 -0.001 0.000 0.210 175 K C 2.107 178.599 176.600 -0.180 0.000 1.049 175 K CA 1.892 57.914 56.287 -0.442 0.000 0.927 175 K CB -0.209 32.040 32.500 -0.418 0.000 0.713 175 K HN 0.643 nan 8.250 nan 0.000 0.443 176 E N 0.382 120.504 120.200 -0.131 0.000 2.049 176 E HA -0.269 4.081 4.350 -0.001 0.000 0.198 176 E C 2.101 178.703 176.600 0.003 0.000 1.007 176 E CA 1.759 58.130 56.400 -0.047 0.000 0.809 176 E CB 0.061 29.729 29.700 -0.053 0.000 0.749 176 E HN 0.389 nan 8.360 nan 0.000 0.450 177 Q N -0.104 119.702 119.800 0.010 0.000 2.124 177 Q HA -0.156 4.184 4.340 -0.001 0.000 0.202 177 Q C 2.431 178.605 176.000 0.290 0.000 0.977 177 Q CA 1.102 56.977 55.803 0.120 0.000 0.850 177 Q CB -0.033 28.813 28.738 0.180 0.000 0.901 177 Q HN 0.360 nan 8.270 nan 0.000 0.429 178 L N 0.179 121.540 121.223 0.229 0.000 2.027 178 L HA -0.190 4.149 4.340 -0.001 0.000 0.206 178 L C 2.256 179.288 176.870 0.270 0.000 1.074 178 L CA 0.663 55.659 54.840 0.261 0.000 0.745 178 L CB -0.323 41.742 42.059 0.008 0.000 0.898 178 L HN 0.271 nan 8.230 nan 0.000 0.433 179 I N 0.036 120.743 120.570 0.227 0.000 2.226 179 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 179 I C 2.462 178.654 176.117 0.126 0.000 1.100 179 I CA 1.540 62.955 61.300 0.191 0.000 1.374 179 I CB -0.912 37.187 38.000 0.164 0.000 1.057 179 I HN 0.297 nan 8.210 nan 0.000 0.413 180 K N 0.490 120.953 120.400 0.105 0.000 1.991 180 K HA -0.184 4.135 4.320 -0.001 0.000 0.212 180 K C 1.988 178.639 176.600 0.087 0.000 1.049 180 K CA 1.281 57.611 56.287 0.072 0.000 0.932 180 K CB -0.075 32.450 32.500 0.041 0.000 0.717 180 K HN 0.227 nan 8.250 nan 0.000 0.441 181 E N 0.830 121.100 120.200 0.116 0.000 2.153 181 E HA -0.175 4.175 4.350 -0.001 0.000 0.194 181 E C 2.046 178.749 176.600 0.171 0.000 0.988 181 E CA 0.689 57.163 56.400 0.124 0.000 0.811 181 E CB -0.177 29.600 29.700 0.128 0.000 0.746 181 E HN 0.127 nan 8.360 nan 0.000 0.466 182 L N 0.874 122.195 121.223 0.164 0.000 2.017 182 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 182 L C 2.539 179.490 176.870 0.135 0.000 1.073 182 L CA 2.026 56.937 54.840 0.119 0.000 0.745 182 L CB -1.000 41.106 42.059 0.078 0.000 0.894 182 L HN 0.108 nan 8.230 nan 0.000 0.432 183 T N -2.315 112.303 114.554 0.107 0.000 2.821 183 T HA -0.128 4.222 4.350 -0.001 0.000 0.267 183 T C 2.024 176.780 174.700 0.094 0.000 1.046 183 T CA 1.529 63.681 62.100 0.086 0.000 1.139 183 T CB -0.167 68.735 68.868 0.057 0.000 0.871 183 T HN 0.448 nan 8.240 nan 0.000 0.454 184 S N 0.315 116.074 115.700 0.098 0.000 2.383 184 S HA 0.067 4.536 4.470 -0.001 0.000 0.229 184 S C 0.699 175.357 174.600 0.097 0.000 1.030 184 S CA 0.416 58.663 58.200 0.078 0.000 1.002 184 S CB -0.429 62.810 63.200 0.066 0.000 0.829 184 S HN 0.594 nan 8.310 nan 0.000 0.467 208 L N 1.516 122.531 121.223 -0.347 0.000 2.079 208 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 208 L C 2.288 178.948 176.870 -0.349 0.000 1.081 208 L CA 2.530 56.919 54.840 -0.751 0.000 0.752 208 L CB -0.690 40.949 42.059 -0.699 0.000 0.896 208 L HN 0.570 nan 8.230 nan 0.000 0.433 209 S N -0.297 115.299 115.700 -0.174 0.000 2.419 209 S HA -0.145 4.325 4.470 -0.001 0.000 0.235 209 S C 1.846 176.488 174.600 0.070 0.000 1.019 209 S CA 1.008 59.166 58.200 -0.069 0.000 0.982 209 S CB -0.497 62.665 63.200 -0.063 0.000 0.789 209 S HN 0.472 nan 8.310 nan 0.000 0.490 210 A N -0.487 122.416 122.820 0.138 0.000 2.275 210 A HA 0.327 4.646 4.320 -0.001 0.000 0.212 210 A C 0.103 177.902 177.584 0.358 0.000 1.201 210 A CA -0.572 51.595 52.037 0.217 0.000 0.843 210 A CB -0.440 18.665 19.000 0.174 0.000 0.873 210 A HN 0.560 nan 8.150 nan 0.000 0.492 211 W N 1.880 123.234 121.300 0.091 0.000 2.251 211 W HA 0.235 4.894 4.660 -0.001 0.000 0.327 211 W C -0.214 176.469 176.519 0.274 0.000 1.361 211 W CA -0.821 56.601 57.345 0.128 0.000 1.234 211 W CB -0.030 29.466 29.460 0.061 0.000 1.212 211 W HN 0.174 nan 8.180 nan 0.000 0.557 212 N N 4.416 123.359 118.700 0.405 0.000 2.470 212 N HA 0.302 5.042 4.740 -0.001 0.000 0.268 212 N C -0.707 175.147 175.510 0.574 0.000 1.136 212 N CA -0.007 53.303 53.050 0.434 0.000 0.961 212 N CB 0.514 39.188 38.487 0.312 0.000 1.067 212 N HN 0.326 nan 8.380 nan 0.000 0.468 213 F N -0.661 119.542 119.950 0.421 0.000 2.662 213 F HA 0.607 5.134 4.527 -0.001 0.000 0.312 213 F C -1.100 174.944 175.800 0.407 0.000 1.113 213 F CA -1.011 57.151 58.000 0.269 0.000 0.951 213 F CB 1.748 40.846 39.000 0.163 0.000 1.344 213 F HN 0.088 nan 8.300 nan 0.000 0.462 214 D N -0.166 120.372 120.400 0.230 0.000 2.559 214 D HA 0.346 4.986 4.640 -0.001 0.000 0.250 214 D C -2.172 174.313 176.300 0.309 0.000 1.135 214 D CA -0.310 53.807 54.000 0.195 0.000 0.955 214 D CB 3.000 43.953 40.800 0.256 0.000 1.442 214 D HN 0.710 nan 8.370 nan 0.000 0.471 215 Y N 0.992 121.374 120.300 0.136 0.000 2.373 215 Y HA 0.375 4.925 4.550 -0.001 0.000 0.336 215 Y C -1.006 174.946 175.900 0.087 0.000 0.979 215 Y CA -0.521 57.654 58.100 0.124 0.000 1.080 215 Y CB 1.053 39.588 38.460 0.124 0.000 1.190 215 Y HN 0.251 nan 8.280 nan 0.000 0.446 216 K N 3.588 123.793 120.400 -0.325 0.000 2.572 216 K HA 0.356 4.676 4.320 -0.001 0.000 0.263 216 K C -1.223 175.264 176.600 -0.189 0.000 0.932 216 K CA -1.044 55.169 56.287 -0.123 0.000 0.838 216 K CB 1.656 34.153 32.500 -0.005 0.000 1.366 216 K HN 0.448 nan 8.250 nan 0.000 0.425 217 D N 1.354 121.718 120.400 -0.061 0.000 2.689 217 D HA -0.191 4.449 4.640 -0.001 0.000 0.237 217 D C -0.759 175.499 176.300 -0.070 0.000 1.148 217 D CA 1.798 55.782 54.000 -0.027 0.000 0.656 217 D CB -1.394 39.398 40.800 -0.014 0.000 1.050 217 D HN 0.835 nan 8.370 nan 0.000 0.426 218 S N -1.532 114.103 115.700 -0.107 0.000 3.586 218 S HA -0.281 4.189 4.470 -0.001 0.000 0.309 218 S C 0.144 174.640 174.600 -0.173 0.000 1.195 218 S CA 1.280 59.450 58.200 -0.050 0.000 0.895 218 S CB -1.176 62.069 63.200 0.076 0.000 0.983 218 S HN 0.753 nan 8.310 nan 0.000 0.563 219 Q N -0.457 119.095 119.800 -0.413 0.000 2.372 219 Q HA 0.672 5.012 4.340 -0.001 0.000 0.273 219 Q C -0.500 175.255 176.000 -0.408 0.000 1.078 219 Q CA -0.698 54.943 55.803 -0.269 0.000 0.806 219 Q CB 1.855 30.509 28.738 -0.140 0.000 1.332 219 Q HN 0.412 nan 8.270 nan 0.000 0.435 220 I N 2.855 123.354 120.570 -0.118 0.000 2.371 220 I HA 0.290 4.459 4.170 -0.001 0.000 0.290 220 I C -0.314 175.770 176.117 -0.056 0.000 1.028 220 I CA -0.341 60.952 61.300 -0.012 0.000 1.345 220 I CB 0.604 38.631 38.000 0.046 0.000 1.407 220 I HN 0.397 nan 8.210 nan 0.000 0.501 221 I N 7.233 127.765 120.570 -0.062 0.000 2.339 221 I HA 0.291 4.461 4.170 -0.001 0.000 0.290 221 I C -0.706 175.200 176.117 -0.352 0.000 0.994 221 I CA -0.714 60.443 61.300 -0.238 0.000 1.191 221 I CB 1.460 39.300 38.000 -0.267 0.000 1.343 221 I HN 0.291 nan 8.210 nan 0.000 0.458 222 L N 7.629 128.606 121.223 -0.409 0.000 2.317 222 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 222 L C -0.534 176.051 176.870 -0.474 0.000 1.024 222 L CA -0.209 54.428 54.840 -0.339 0.000 0.810 222 L CB 1.071 43.002 42.059 -0.213 0.000 1.240 222 L HN 0.338 nan 8.230 nan 0.000 0.427 234 I N 0.863 121.212 120.570 -0.367 0.000 2.499 234 I HA 0.612 4.781 4.170 -0.001 0.000 0.288 234 I C -0.797 174.999 176.117 -0.535 0.000 1.048 234 I CA -0.817 60.079 61.300 -0.674 0.000 1.062 234 I CB 1.993 39.571 38.000 -0.704 0.000 1.238 234 I HN 0.678 nan 8.210 nan 0.000 0.426 235 A N 7.533 130.045 122.820 -0.513 0.000 2.271 235 A HA 0.878 5.198 4.320 -0.001 0.000 0.317 235 A C -1.048 176.478 177.584 -0.097 0.000 1.245 235 A CA -0.350 51.564 52.037 -0.205 0.000 0.857 235 A CB 0.496 19.459 19.000 -0.063 0.000 1.175 235 A HN 0.566 nan 8.150 nan 0.000 0.512 236 L N 4.511 125.722 121.223 -0.020 0.000 2.356 236 L HA 0.484 4.823 4.340 -0.001 0.000 0.277 236 L C -2.300 174.653 176.870 0.138 0.000 0.996 236 L CA -1.710 53.201 54.840 0.119 0.000 0.822 236 L CB 1.859 44.072 42.059 0.257 0.000 1.256 236 L HN 0.430 nan 8.230 nan 0.000 0.413 237 P HA -0.053 nan 4.420 nan 0.000 0.264 237 P C 0.936 178.275 177.300 0.065 0.000 1.193 237 P CA 0.156 63.269 63.100 0.022 0.000 0.763 237 P CB 1.330 33.005 31.700 -0.041 0.000 0.810 238 V N 3.359 123.310 119.914 0.062 0.000 2.626 238 V HA -0.204 3.916 4.120 -0.001 0.000 0.252 238 V C 2.222 178.127 176.094 -0.316 0.000 1.067 238 V CA 2.291 64.688 62.300 0.162 0.000 1.081 238 V CB -0.848 31.152 31.823 0.295 0.000 0.686 238 V HN 0.532 nan 8.190 nan 0.000 0.468 239 S N 0.453 115.754 115.700 -0.664 0.000 2.400 239 S HA -0.185 4.285 4.470 -0.001 0.000 0.232 239 S C 2.119 176.263 174.600 -0.759 0.000 1.025 239 S CA 1.400 58.882 58.200 -1.197 0.000 0.993 239 S CB -0.516 62.357 63.200 -0.545 0.000 0.808 239 S HN 0.825 nan 8.310 nan 0.000 0.478 240 A N 0.208 122.697 122.820 -0.552 0.000 2.076 240 A HA -0.006 4.314 4.320 -0.001 0.000 0.220 240 A C 1.230 178.372 177.584 -0.736 0.000 1.160 240 A CA 1.122 52.763 52.037 -0.661 0.000 0.653 240 A CB -0.540 17.933 19.000 -0.878 0.000 0.801 240 A HN 0.540 nan 8.150 nan 0.000 0.455 241 F N -2.754 117.137 119.950 -0.098 0.000 2.654 241 F HA 0.319 4.846 4.527 -0.001 0.000 0.303 241 F C 1.011 176.925 175.800 0.190 0.000 1.099 241 F CA -0.833 57.208 58.000 0.068 0.000 1.270 241 F CB 0.010 39.136 39.000 0.210 0.000 1.024 241 F HN 0.071 nan 8.300 nan 0.000 0.548 242 F N 1.136 121.098 119.950 0.020 0.000 2.269 242 F HA -0.165 4.361 4.527 -0.001 0.000 0.301 242 F C 1.905 177.688 175.800 -0.029 0.000 1.082 242 F CA 0.804 58.709 58.000 -0.159 0.000 1.360 242 F CB -0.770 37.676 39.000 -0.922 0.000 1.041 242 F HN 0.045 nan 8.300 nan 0.000 0.512 243 D N -0.165 120.380 120.400 0.243 0.000 2.221 243 D HA -0.107 4.532 4.640 -0.001 0.000 0.204 243 D C 1.942 178.426 176.300 0.306 0.000 0.982 243 D CA 1.552 55.750 54.000 0.330 0.000 0.857 243 D CB -0.023 40.922 40.800 0.240 0.000 0.934 243 D HN 0.336 nan 8.370 nan 0.000 0.475 244 V N -1.914 118.191 119.914 0.319 0.000 3.330 244 V HA 0.341 4.461 4.120 -0.001 0.000 0.309 244 V C 0.453 176.799 176.094 0.419 0.000 1.481 244 V CA -0.691 61.787 62.300 0.297 0.000 1.068 244 V CB -0.034 31.895 31.823 0.176 0.000 0.935 244 V HN -0.169 nan 8.190 nan 0.000 0.453 245 I N 1.764 122.585 120.570 0.417 0.000 2.575 245 I HA 0.421 4.590 4.170 -0.001 0.000 0.285 245 I C 0.518 176.687 176.117 0.086 0.000 1.085 245 I CA 0.027 61.498 61.300 0.284 0.000 1.403 245 I CB 1.485 39.666 38.000 0.302 0.000 1.409 245 I HN 0.322 nan 8.210 nan 0.000 0.557 246 Q N 4.161 123.964 119.800 0.005 0.000 2.423 246 Q HA 0.130 4.470 4.340 -0.001 0.000 0.235 246 Q C 0.974 176.912 176.000 -0.104 0.000 1.100 246 Q CA 0.405 56.208 55.803 0.000 0.000 0.908 246 Q CB 0.536 29.355 28.738 0.135 0.000 1.312 246 Q HN 0.741 nan 8.270 nan 0.000 0.497 247 S N 0.934 116.434 115.700 -0.333 0.000 2.442 247 S HA -0.191 4.278 4.470 -0.001 0.000 0.236 247 S C 1.663 176.062 174.600 -0.335 0.000 1.007 247 S CA 1.060 58.928 58.200 -0.554 0.000 0.965 247 S CB -0.371 62.053 63.200 -1.292 0.000 0.773 247 S HN 0.641 nan 8.310 nan 0.000 0.504 248 S N 0.269 115.801 115.700 -0.280 0.000 2.442 248 S HA -0.083 4.387 4.470 -0.001 0.000 0.236 248 S C 1.278 175.672 174.600 -0.343 0.000 1.007 248 S CA 0.588 58.603 58.200 -0.307 0.000 0.965 248 S CB -0.942 62.046 63.200 -0.353 0.000 0.773 248 S HN 0.638 nan 8.310 nan 0.000 0.504 249 Y N 1.562 121.747 120.300 -0.191 0.000 2.490 249 Y HA 0.439 4.989 4.550 -0.000 0.000 0.281 249 Y C 0.724 176.485 175.900 -0.232 0.000 1.174 249 Y CA -0.454 57.519 58.100 -0.212 0.000 1.295 249 Y CB -0.215 38.107 38.460 -0.229 0.000 1.062 249 Y HN 0.218 nan 8.280 nan 0.000 0.522 250 L N 1.045 122.219 121.223 -0.083 0.000 2.305 250 L HA 0.211 4.551 4.340 -0.001 0.000 0.281 250 L C 0.174 177.017 176.870 -0.046 0.000 1.085 250 L CA -0.289 54.511 54.840 -0.067 0.000 0.813 250 L CB 0.767 42.799 42.059 -0.045 0.000 1.157 250 L HN 0.035 nan 8.230 nan 0.000 0.436 251 L N 1.882 123.097 121.223 -0.013 0.000 2.464 251 L HA 0.063 4.403 4.340 -0.001 0.000 0.224 251 L C 1.773 178.663 176.870 0.034 0.000 1.219 251 L CA 0.042 54.887 54.840 0.008 0.000 0.831 251 L CB 0.222 42.298 42.059 0.028 0.000 1.284 251 L HN 0.713 nan 8.230 nan 0.000 0.522 252 E N 0.180 120.401 120.200 0.035 0.000 2.085 252 E HA -0.265 4.085 4.350 -0.001 0.000 0.194 252 E C 1.847 178.485 176.600 0.064 0.000 0.994 252 E CA 1.523 57.945 56.400 0.038 0.000 0.801 252 E CB 0.182 29.901 29.700 0.031 0.000 0.743 252 E HN 0.408 nan 8.360 nan 0.000 0.453 253 K N 1.149 121.600 120.400 0.085 0.000 2.031 253 K HA -0.117 4.202 4.320 -0.001 0.000 0.205 253 K C 1.625 178.313 176.600 0.146 0.000 1.049 253 K CA 1.905 58.256 56.287 0.107 0.000 0.939 253 K CB -0.394 32.172 32.500 0.110 0.000 0.717 253 K HN 0.140 nan 8.250 nan 0.000 0.438 254 D N 0.148 120.653 120.400 0.176 0.000 2.178 254 D HA -0.110 4.530 4.640 -0.001 0.000 0.201 254 D C 1.621 178.027 176.300 0.177 0.000 0.980 254 D CA 1.369 55.515 54.000 0.243 0.000 0.842 254 D CB -0.158 40.819 40.800 0.295 0.000 0.948 254 D HN 0.317 nan 8.370 nan 0.000 0.472 255 A N 0.955 123.834 122.820 0.098 0.000 1.930 255 A HA 0.025 4.344 4.320 -0.001 0.000 0.217 255 A C 2.306 179.946 177.584 0.094 0.000 1.175 255 A CA 1.832 53.904 52.037 0.058 0.000 0.627 255 A CB -0.490 18.515 19.000 0.009 0.000 0.815 255 A HN 0.229 nan 8.150 nan 0.000 0.443 256 A N -0.225 122.652 122.820 0.096 0.000 1.930 256 A HA 0.034 4.354 4.320 -0.001 0.000 0.217 256 A C 2.132 179.793 177.584 0.129 0.000 1.175 256 A CA 1.314 53.409 52.037 0.097 0.000 0.627 256 A CB -0.536 18.515 19.000 0.084 0.000 0.815 256 A HN 0.458 nan 8.150 nan 0.000 0.443 257 L N -2.161 119.170 121.223 0.181 0.000 2.046 257 L HA -0.202 4.138 4.340 -0.001 0.000 0.208 257 L C 2.588 179.572 176.870 0.190 0.000 1.077 257 L CA 1.862 56.862 54.840 0.267 0.000 0.747 257 L CB -0.670 41.643 42.059 0.424 0.000 0.896 257 L HN 0.586 nan 8.230 nan 0.000 0.432 258 Y N 0.846 121.027 120.300 -0.198 0.000 2.181 258 Y HA -0.349 4.201 4.550 -0.001 0.000 0.288 258 Y C 2.799 178.684 175.900 -0.024 0.000 1.146 258 Y CA 2.016 59.795 58.100 -0.534 0.000 1.164 258 Y CB -0.183 37.890 38.460 -0.645 0.000 0.982 258 Y HN 0.181 nan 8.280 nan 0.000 0.515 259 Q N -0.102 119.733 119.800 0.058 0.000 2.061 259 Q HA -0.191 4.148 4.340 -0.001 0.000 0.204 259 Q C 2.329 178.366 176.000 0.062 0.000 0.984 259 Q CA 2.607 58.439 55.803 0.049 0.000 0.846 259 Q CB -0.488 28.287 28.738 0.061 0.000 0.902 259 Q HN 0.432 nan 8.270 nan 0.000 0.421 260 S N -0.535 115.215 115.700 0.084 0.000 2.370 260 S HA -0.191 4.279 4.470 -0.001 0.000 0.226 260 S C 1.520 176.177 174.600 0.094 0.000 1.033 260 S CA 1.225 59.483 58.200 0.097 0.000 1.011 260 S CB -0.674 62.602 63.200 0.126 0.000 0.852 260 S HN 0.641 nan 8.310 nan 0.000 0.457 261 Y N 1.266 121.563 120.300 -0.006 0.000 2.128 261 Y HA -0.217 4.332 4.550 -0.001 0.000 0.284 261 Y C 2.004 177.859 175.900 -0.075 0.000 1.154 261 Y CA 1.710 59.806 58.100 -0.007 0.000 1.149 261 Y CB -0.650 37.834 38.460 0.039 0.000 0.976 261 Y HN 0.264 nan 8.280 nan 0.000 0.505 262 F N 1.232 120.925 119.950 -0.430 0.000 2.146 262 F HA -0.154 4.372 4.527 -0.001 0.000 0.298 262 F C 1.975 177.677 175.800 -0.162 0.000 1.096 262 F CA 2.087 59.851 58.000 -0.394 0.000 1.275 262 F CB -0.407 38.404 39.000 -0.315 0.000 1.008 262 F HN 0.067 nan 8.300 nan 0.000 0.480 263 D N 0.403 120.849 120.400 0.078 0.000 2.144 263 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 263 D C 2.142 178.395 176.300 -0.079 0.000 0.984 263 D CA 1.272 55.297 54.000 0.042 0.000 0.834 263 D CB -0.292 40.552 40.800 0.074 0.000 0.955 263 D HN 0.343 nan 8.370 nan 0.000 0.465 264 K N 0.411 120.738 120.400 -0.122 0.000 2.057 264 K HA -0.120 4.200 4.320 -0.001 0.000 0.206 264 K C 2.039 178.491 176.600 -0.248 0.000 1.050 264 K CA 0.823 57.025 56.287 -0.141 0.000 0.935 264 K CB 0.012 32.453 32.500 -0.099 0.000 0.715 264 K HN -0.084 nan 8.250 nan 0.000 0.439 265 K N 0.543 120.683 120.400 -0.433 0.000 2.152 265 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 265 K C 1.028 177.248 176.600 -0.632 0.000 1.048 265 K CA 1.514 57.461 56.287 -0.566 0.000 0.933 265 K CB -0.021 31.982 32.500 -0.829 0.000 0.721 265 K HN 0.229 nan 8.250 nan 0.000 0.447 266 H N -0.210 118.588 119.070 -0.454 0.000 2.517 266 H HA 0.217 4.773 4.556 -0.001 0.000 0.282 266 H C -0.353 174.835 175.328 -0.233 0.000 1.023 266 H CA -0.179 55.651 56.048 -0.362 0.000 1.169 266 H CB 0.254 29.746 29.762 -0.451 0.000 1.454 266 H HN 0.157 nan 8.280 nan 0.000 0.556 267 Q N 1.381 121.089 119.800 -0.153 0.000 2.313 267 Q HA 0.078 4.418 4.340 -0.001 0.000 0.266 267 Q C -0.138 175.775 176.000 -0.145 0.000 0.989 267 Q CA 0.089 55.822 55.803 -0.116 0.000 0.890 267 Q CB 0.764 29.446 28.738 -0.093 0.000 1.200 267 Q HN 0.325 nan 8.270 nan 0.000 0.396 268 K N 3.065 123.362 120.400 -0.171 0.000 2.222 268 K HA 0.176 4.495 4.320 -0.001 0.000 0.243 268 K C -0.391 176.130 176.600 -0.132 0.000 1.160 268 K CA -0.179 55.936 56.287 -0.286 0.000 1.090 268 K CB -0.001 32.193 32.500 -0.510 0.000 1.694 268 K HN 0.363 nan 8.250 nan 0.000 0.361 269 V N -1.093 118.811 119.914 -0.017 0.000 2.815 269 V HA 0.715 4.834 4.120 -0.001 0.000 0.314 269 V C -0.476 175.656 176.094 0.063 0.000 1.064 269 V CA -0.901 61.414 62.300 0.026 0.000 0.952 269 V CB 1.934 33.752 31.823 -0.008 0.000 1.020 269 V HN 0.165 nan 8.190 nan 0.000 0.439 270 V N 2.367 122.238 119.914 -0.071 0.000 2.888 270 V HA 0.907 5.026 4.120 -0.001 0.000 0.309 270 V C -0.207 175.813 176.094 -0.123 0.000 1.114 270 V CA 0.135 62.331 62.300 -0.173 0.000 0.940 270 V CB 2.070 33.609 31.823 -0.473 0.000 1.021 270 V HN 1.759 nan 8.190 nan 0.000 0.426 271 A N 7.018 129.808 122.820 -0.050 0.000 2.267 271 A HA 0.772 5.092 4.320 -0.001 0.000 0.315 271 A C -0.728 176.846 177.584 -0.016 0.000 1.297 271 A CA -0.548 51.498 52.037 0.014 0.000 0.865 271 A CB 0.533 19.548 19.000 0.024 0.000 1.165 271 A HN 0.889 nan 8.150 nan 0.000 0.513 272 L N 2.896 124.134 121.223 0.025 0.000 2.331 272 L HA 0.479 4.819 4.340 -0.001 0.000 0.278 272 L C 0.729 177.391 176.870 -0.346 0.000 1.106 272 L CA -0.068 54.677 54.840 -0.159 0.000 0.824 272 L CB 1.268 43.275 42.059 -0.087 0.000 1.142 272 L HN 0.862 nan 8.230 nan 0.000 0.443 273 T N -0.425 113.792 114.554 -0.561 0.000 2.900 273 T HA 0.675 5.025 4.350 -0.001 0.000 0.295 273 T C -0.836 173.362 174.700 -0.837 0.000 1.044 273 T CA -0.633 61.170 62.100 -0.495 0.000 0.995 273 T CB 1.590 70.410 68.868 -0.081 0.000 1.072 273 T HN 0.156 nan 8.240 nan 0.000 0.473 274 F N 1.740 121.459 119.950 -0.385 0.000 2.536 274 F HA 0.555 5.082 4.527 -0.000 0.000 0.322 274 F C 0.063 175.718 175.800 -0.241 0.000 1.144 274 F CA -0.934 56.839 58.000 -0.380 0.000 0.924 274 F CB 2.072 40.756 39.000 -0.527 0.000 1.181 274 F HN 0.499 nan 8.300 nan 0.000 0.438 275 N N 1.908 120.491 118.700 -0.195 0.000 2.492 275 N HA 0.415 5.155 4.740 -0.001 0.000 0.289 275 N C -0.273 175.234 175.510 -0.005 0.000 1.133 275 N CA -0.253 52.644 53.050 -0.255 0.000 0.961 275 N CB 1.034 39.199 38.487 -0.538 0.000 1.186 275 N HN 0.590 nan 8.380 nan 0.000 0.493 276 D N -2.199 118.249 120.400 0.080 0.000 2.802 276 D HA -0.088 4.552 4.640 -0.001 0.000 0.191 276 D C 0.614 176.973 176.300 0.099 0.000 0.962 276 D CA 1.298 55.411 54.000 0.189 0.000 1.004 276 D CB -1.301 39.594 40.800 0.158 0.000 1.055 276 D HN 0.594 nan 8.370 nan 0.000 0.451 277 G N 0.587 109.440 108.800 0.089 0.000 2.509 277 G HA2 0.547 4.506 3.960 -0.001 0.000 0.269 277 G HA3 0.547 4.506 3.960 -0.001 0.000 0.269 277 G C -2.459 172.440 174.900 -0.002 0.000 1.416 277 G CA -0.591 44.529 45.100 0.033 0.000 1.052 277 G HN 0.046 nan 8.290 nan 0.000 0.542 278 P HA 0.111 nan 4.420 nan 0.000 0.272 278 P C -0.988 176.268 177.300 -0.074 0.000 1.230 278 P CA -0.293 62.760 63.100 -0.079 0.000 0.788 278 P CB 1.035 32.663 31.700 -0.119 0.000 0.949 279 N N 2.018 120.669 118.700 -0.082 0.000 2.504 279 N HA 0.234 4.974 4.740 -0.001 0.000 0.280 279 N C -1.983 173.475 175.510 -0.085 0.000 1.052 279 N CA -2.712 50.288 53.050 -0.083 0.000 0.887 279 N CB 1.160 39.591 38.487 -0.092 0.000 1.323 279 N HN 0.081 nan 8.380 nan 0.000 0.509 280 P HA -0.045 nan 4.420 nan 0.000 0.225 280 P C 0.563 177.825 177.300 -0.064 0.000 1.148 280 P CA 0.740 63.797 63.100 -0.071 0.000 0.779 280 P CB 0.303 31.969 31.700 -0.058 0.000 0.780 281 A N -0.657 122.126 122.820 -0.062 0.000 2.238 281 A HA 0.108 4.428 4.320 -0.001 0.000 0.210 281 A C 1.766 179.319 177.584 -0.053 0.000 1.179 281 A CA 1.564 53.571 52.037 -0.051 0.000 0.827 281 A CB -0.707 18.266 19.000 -0.044 0.000 0.856 281 A HN 0.358 nan 8.150 nan 0.000 0.488 282 T N -6.629 107.884 114.554 -0.068 0.000 3.168 282 T HA 0.006 4.356 4.350 -0.001 0.000 0.261 282 T C 1.648 176.293 174.700 -0.092 0.000 0.931 282 T CA 0.991 63.051 62.100 -0.067 0.000 0.949 282 T CB -0.476 68.354 68.868 -0.064 0.000 1.229 282 T HN 0.033 nan 8.240 nan 0.000 0.504 283 T N 3.575 118.064 114.554 -0.108 0.000 2.720 283 T HA 0.010 4.359 4.350 -0.001 0.000 0.268 283 T C -0.846 173.757 174.700 -0.161 0.000 1.037 283 T CA 1.722 63.732 62.100 -0.151 0.000 1.144 283 T CB -1.385 67.378 68.868 -0.176 0.000 0.864 283 T HN 0.358 nan 8.240 nan 0.000 0.444 284 P HA -0.106 nan 4.420 nan 0.000 0.215 284 P C 1.615 178.863 177.300 -0.087 0.000 1.153 284 P CA 1.099 64.135 63.100 -0.106 0.000 0.853 284 P CB -0.009 31.643 31.700 -0.080 0.000 0.788 285 Q N -0.185 119.570 119.800 -0.075 0.000 2.119 285 Q HA -0.093 4.246 4.340 -0.001 0.000 0.201 285 Q C 1.919 177.880 176.000 -0.066 0.000 0.972 285 Q CA 1.475 57.246 55.803 -0.054 0.000 0.847 285 Q CB -1.321 27.394 28.738 -0.039 0.000 0.903 285 Q HN -0.014 nan 8.270 nan 0.000 0.433 286 V N 0.489 120.335 119.914 -0.114 0.000 2.332 286 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 286 V C 2.301 178.322 176.094 -0.121 0.000 1.055 286 V CA 1.770 63.969 62.300 -0.168 0.000 1.038 286 V CB -0.594 31.026 31.823 -0.338 0.000 0.651 286 V HN 0.375 nan 8.190 nan 0.000 0.450 287 L N -0.250 120.899 121.223 -0.124 0.000 2.046 287 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 287 L C 2.621 179.491 176.870 -0.000 0.000 1.077 287 L CA 2.101 56.897 54.840 -0.074 0.000 0.747 287 L CB -0.609 41.383 42.059 -0.112 0.000 0.896 287 L HN 0.438 nan 8.230 nan 0.000 0.432 288 E N -0.259 119.930 120.200 -0.020 0.000 2.077 288 E HA -0.215 4.135 4.350 -0.001 0.000 0.193 288 E C 1.986 178.601 176.600 0.024 0.000 0.989 288 E CA 1.858 58.257 56.400 -0.003 0.000 0.800 288 E CB 0.094 29.784 29.700 -0.016 0.000 0.746 288 E HN 0.388 nan 8.360 nan 0.000 0.452 289 T N 1.414 115.990 114.554 0.038 0.000 2.737 289 T HA -0.107 4.243 4.350 -0.001 0.000 0.265 289 T C 1.905 176.703 174.700 0.163 0.000 1.038 289 T CA 1.129 63.297 62.100 0.113 0.000 1.144 289 T CB -0.180 68.747 68.868 0.099 0.000 0.866 289 T HN 0.152 nan 8.240 nan 0.000 0.434 290 L N 0.814 122.096 121.223 0.098 0.000 2.042 290 L HA -0.124 4.216 4.340 -0.001 0.000 0.210 290 L C 3.034 179.989 176.870 0.143 0.000 1.076 290 L CA 1.286 56.200 54.840 0.124 0.000 0.749 290 L CB -0.690 41.454 42.059 0.143 0.000 0.893 290 L HN 0.242 nan 8.230 nan 0.000 0.432 291 A N 0.128 123.018 122.820 0.116 0.000 1.902 291 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 291 A C 2.407 179.997 177.584 0.011 0.000 1.181 291 A CA 1.939 54.014 52.037 0.064 0.000 0.623 291 A CB -0.459 18.564 19.000 0.038 0.000 0.818 291 A HN 0.360 nan 8.150 nan 0.000 0.443 292 K N -1.654 118.735 120.400 -0.017 0.000 2.063 292 K HA -0.181 4.139 4.320 -0.001 0.000 0.208 292 K C 1.130 177.582 176.600 -0.246 0.000 1.048 292 K CA 1.779 57.971 56.287 -0.158 0.000 0.928 292 K CB -0.296 32.061 32.500 -0.239 0.000 0.713 292 K HN 0.536 nan 8.250 nan 0.000 0.442 293 Y N 0.656 120.938 120.300 -0.030 0.000 2.461 293 Y HA 0.063 4.613 4.550 -0.000 0.000 0.277 293 Y C -0.098 175.778 175.900 -0.041 0.000 1.182 293 Y CA 0.375 58.448 58.100 -0.045 0.000 1.276 293 Y CB 0.271 38.676 38.460 -0.092 0.000 1.087 293 Y HN 0.256 nan 8.280 nan 0.000 0.519 294 D N 0.908 121.349 120.400 0.068 0.000 2.746 294 D HA -0.205 4.434 4.640 -0.001 0.000 0.236 294 D C -0.566 175.771 176.300 0.062 0.000 1.129 294 D CA 0.933 54.963 54.000 0.050 0.000 0.691 294 D CB -1.322 39.503 40.800 0.041 0.000 1.077 294 D HN 0.554 nan 8.370 nan 0.000 0.432 295 I N -3.984 116.621 120.570 0.057 0.000 3.042 295 I HA 0.696 4.866 4.170 -0.001 0.000 0.310 295 I C -0.392 175.808 176.117 0.139 0.000 1.117 295 I CA -1.120 60.207 61.300 0.045 0.000 1.003 295 I CB 2.043 39.928 38.000 -0.191 0.000 1.228 295 I HN -0.298 nan 8.210 nan 0.000 0.443 296 K N 2.340 122.848 120.400 0.180 0.000 2.295 296 K HA 0.927 5.247 4.320 -0.001 0.000 0.239 296 K C -0.755 176.051 176.600 0.344 0.000 0.991 296 K CA -0.786 55.697 56.287 0.327 0.000 0.845 296 K CB 2.104 34.702 32.500 0.164 0.000 1.197 296 K HN 0.949 nan 8.250 nan 0.000 0.441 297 A N 0.170 123.284 122.820 0.490 0.000 2.552 297 A HA 0.779 5.098 4.320 -0.001 0.000 0.288 297 A C -1.154 176.512 177.584 0.136 0.000 1.193 297 A CA -0.546 51.595 52.037 0.174 0.000 0.713 297 A CB 1.487 20.504 19.000 0.028 0.000 1.305 297 A HN 0.484 nan 8.150 nan 0.000 0.424 298 T N 0.850 115.347 114.554 -0.096 0.000 2.812 298 T HA 0.616 4.965 4.350 -0.001 0.000 0.282 298 T C -1.486 173.014 174.700 -0.332 0.000 0.990 298 T CA 0.151 62.170 62.100 -0.135 0.000 0.960 298 T CB 0.316 69.081 68.868 -0.172 0.000 0.948 298 T HN 0.316 nan 8.240 nan 0.000 0.438 299 F N 2.542 122.344 119.950 -0.248 0.000 2.402 299 F HA 0.531 5.058 4.527 -0.001 0.000 0.355 299 F C -0.370 175.211 175.800 -0.366 0.000 1.123 299 F CA -1.301 56.598 58.000 -0.169 0.000 1.021 299 F CB 0.819 39.754 39.000 -0.109 0.000 1.160 299 F HN 0.491 nan 8.300 nan 0.000 0.451 300 F N 4.013 123.982 119.950 0.031 0.000 2.335 300 F HA 0.445 4.972 4.527 -0.000 0.000 0.365 300 F C 0.258 176.061 175.800 0.005 0.000 1.122 300 F CA -0.973 57.008 58.000 -0.031 0.000 1.151 300 F CB 0.680 39.561 39.000 -0.200 0.000 1.282 300 F HN 0.217 nan 8.300 nan 0.000 0.513 301 V N 2.309 122.328 119.914 0.176 0.000 2.713 301 V HA 0.585 4.704 4.120 -0.001 0.000 0.307 301 V C -0.244 175.938 176.094 0.147 0.000 1.052 301 V CA -1.130 61.248 62.300 0.130 0.000 0.967 301 V CB 1.759 33.603 31.823 0.035 0.000 1.019 301 V HN 0.524 nan 8.190 nan 0.000 0.459 302 L N 3.409 124.680 121.223 0.080 0.000 2.305 302 L HA 0.462 4.802 4.340 -0.001 0.000 0.281 302 L C 1.800 178.516 176.870 -0.257 0.000 1.085 302 L CA 0.349 55.172 54.840 -0.028 0.000 0.813 302 L CB 1.360 43.404 42.059 -0.025 0.000 1.157 302 L HN 0.974 nan 8.230 nan 0.000 0.436 303 G N 2.637 111.192 108.800 -0.407 0.000 2.440 303 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 303 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 303 G C 1.429 175.411 174.900 -1.529 0.000 1.154 303 G CA 0.985 45.552 45.100 -0.888 0.000 0.767 303 G HN 0.836 nan 8.290 nan 0.000 0.552 304 K N -0.029 119.443 120.400 -1.548 0.000 2.362 304 K HA 0.017 4.337 4.320 -0.001 0.000 0.200 304 K C 1.447 177.786 176.600 -0.435 0.000 1.046 304 K CA 1.230 56.925 56.287 -0.987 0.000 0.952 304 K CB -0.110 32.076 32.500 -0.524 0.000 0.753 304 K HN 0.106 nan 8.250 nan 0.000 0.466 305 N N 0.700 119.187 118.700 -0.356 0.000 2.336 305 N HA 0.019 4.759 4.740 -0.001 0.000 0.189 305 N C 1.291 176.703 175.510 -0.164 0.000 1.113 305 N CA 0.225 53.161 53.050 -0.191 0.000 0.858 305 N CB 0.552 38.961 38.487 -0.130 0.000 0.970 305 N HN 0.028 nan 8.380 nan 0.000 0.471 306 V N -0.185 119.602 119.914 -0.212 0.000 2.488 306 V HA -0.025 4.095 4.120 -0.001 0.000 0.246 306 V C 1.202 177.251 176.094 -0.076 0.000 1.046 306 V CA 0.656 62.877 62.300 -0.133 0.000 1.053 306 V CB -0.338 31.408 31.823 -0.129 0.000 0.679 306 V HN 0.219 nan 8.190 nan 0.000 0.458 307 S N 0.228 115.893 115.700 -0.059 0.000 2.525 307 S HA 0.352 4.822 4.470 -0.001 0.000 0.285 307 S C 1.330 175.919 174.600 -0.018 0.000 1.283 307 S CA 0.635 58.832 58.200 -0.005 0.000 1.072 307 S CB 0.259 63.483 63.200 0.039 0.000 0.867 307 S HN 1.149 nan 8.310 nan 0.000 0.492 308 G N 4.750 113.543 108.800 -0.012 0.000 2.234 308 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 308 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 308 G C 0.421 175.301 174.900 -0.033 0.000 0.987 308 G CA 0.335 45.424 45.100 -0.018 0.000 0.625 308 G HN 0.704 nan 8.290 nan 0.000 0.532 309 N N 0.399 119.073 118.700 -0.044 0.000 2.351 309 N HA 0.272 5.012 4.740 -0.001 0.000 0.254 309 N C 1.229 176.703 175.510 -0.060 0.000 1.241 309 N CA 0.417 53.432 53.050 -0.058 0.000 0.883 309 N CB 0.619 39.062 38.487 -0.074 0.000 1.202 309 N HN 0.465 nan 8.380 nan 0.000 0.512 310 E N 0.757 120.931 120.200 -0.044 0.000 2.077 310 E HA -0.123 4.226 4.350 -0.001 0.000 0.193 310 E C 0.953 177.524 176.600 -0.049 0.000 0.989 310 E CA 1.150 57.525 56.400 -0.041 0.000 0.800 310 E CB 0.121 29.807 29.700 -0.023 0.000 0.746 310 E HN 0.196 nan 8.360 nan 0.000 0.452 311 D N -0.094 120.278 120.400 -0.047 0.000 2.178 311 D HA -0.112 4.527 4.640 -0.001 0.000 0.202 311 D C 1.833 178.092 176.300 -0.069 0.000 0.974 311 D CA 0.465 54.434 54.000 -0.051 0.000 0.841 311 D CB -0.126 40.648 40.800 -0.043 0.000 0.953 311 D HN 0.083 nan 8.370 nan 0.000 0.478 312 L N 0.584 121.759 121.223 -0.081 0.000 2.056 312 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 312 L C 2.157 178.944 176.870 -0.138 0.000 1.078 312 L CA 1.290 56.063 54.840 -0.111 0.000 0.749 312 L CB -0.525 41.466 42.059 -0.114 0.000 0.901 312 L HN -0.141 nan 8.230 nan 0.000 0.433 313 V N -0.130 119.711 119.914 -0.120 0.000 2.343 313 V HA -0.304 3.815 4.120 -0.001 0.000 0.247 313 V C 2.570 178.598 176.094 -0.109 0.000 1.051 313 V CA 2.054 64.278 62.300 -0.127 0.000 1.036 313 V CB -0.752 31.014 31.823 -0.095 0.000 0.654 313 V HN 0.459 nan 8.190 nan 0.000 0.451 314 K N -0.161 120.190 120.400 -0.081 0.000 2.097 314 K HA -0.205 4.115 4.320 -0.001 0.000 0.206 314 K C 2.378 178.933 176.600 -0.075 0.000 1.049 314 K CA 1.482 57.729 56.287 -0.067 0.000 0.933 314 K CB -0.251 32.219 32.500 -0.051 0.000 0.717 314 K HN 0.333 nan 8.250 nan 0.000 0.442 315 R N 1.350 121.797 120.500 -0.088 0.000 2.096 315 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 315 R C 2.153 178.396 176.300 -0.094 0.000 1.127 315 R CA 1.150 57.198 56.100 -0.086 0.000 0.968 315 R CB -0.211 30.032 30.300 -0.094 0.000 0.861 315 R HN 0.123 nan 8.270 nan 0.000 0.440 316 I N 0.899 121.373 120.570 -0.159 0.000 2.163 316 I HA -0.308 3.862 4.170 -0.001 0.000 0.243 316 I C 2.420 178.518 176.117 -0.033 0.000 1.085 316 I CA 1.444 62.629 61.300 -0.192 0.000 1.347 316 I CB -0.238 37.501 38.000 -0.434 0.000 1.044 316 I HN 0.138 nan 8.210 nan 0.000 0.408 317 K N 1.149 121.513 120.400 -0.062 0.000 2.103 317 K HA -0.135 4.185 4.320 -0.001 0.000 0.204 317 K C 2.247 178.814 176.600 -0.055 0.000 1.052 317 K CA 1.693 57.955 56.287 -0.041 0.000 0.945 317 K CB -0.301 32.172 32.500 -0.045 0.000 0.722 317 K HN 0.355 nan 8.250 nan 0.000 0.443 318 S N 0.239 115.906 115.700 -0.056 0.000 2.419 318 S HA -0.130 4.340 4.470 -0.001 0.000 0.233 318 S C 1.256 175.810 174.600 -0.076 0.000 1.016 318 S CA 1.163 59.328 58.200 -0.058 0.000 0.974 318 S CB -0.326 62.844 63.200 -0.050 0.000 0.786 318 S HN 0.419 nan 8.310 nan 0.000 0.492 319 E N 0.576 120.724 120.200 -0.086 0.000 2.437 319 E HA 0.313 4.662 4.350 -0.001 0.000 0.189 319 E C 1.073 177.449 176.600 -0.373 0.000 1.054 319 E CA 0.167 56.481 56.400 -0.142 0.000 0.874 319 E CB 0.010 29.693 29.700 -0.028 0.000 1.011 319 E HN 0.728 nan 8.360 nan 0.000 0.474 320 G N 1.651 110.278 108.800 -0.288 0.000 2.175 320 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.244 320 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.244 320 G C 0.190 174.914 174.900 -0.294 0.000 0.982 320 G CA -0.207 44.725 45.100 -0.278 0.000 0.641 320 G HN 0.333 nan 8.290 nan 0.000 0.527 321 H N -0.610 118.482 119.070 0.036 0.000 2.534 321 H HA 0.588 5.144 4.556 -0.001 0.000 0.364 321 H C 0.266 175.626 175.328 0.053 0.000 1.328 321 H CA 0.137 56.246 56.048 0.101 0.000 1.415 321 H CB 1.314 31.212 29.762 0.227 0.000 1.573 321 H HN 0.094 nan 8.280 nan 0.000 0.601 322 V N 1.794 121.827 119.914 0.199 0.000 2.483 322 V HA 0.171 4.291 4.120 -0.001 0.000 0.295 322 V C 0.078 176.184 176.094 0.021 0.000 1.035 322 V CA -0.705 61.626 62.300 0.051 0.000 0.896 322 V CB 1.876 33.690 31.823 -0.014 0.000 0.986 322 V HN 0.375 nan 8.190 nan 0.000 0.447 323 V N 3.926 123.812 119.914 -0.047 0.000 2.398 323 V HA 0.812 4.931 4.120 -0.001 0.000 0.286 323 V C 0.657 176.644 176.094 -0.179 0.000 1.026 323 V CA -0.013 62.234 62.300 -0.088 0.000 0.868 323 V CB 1.335 33.126 31.823 -0.054 0.000 0.982 323 V HN 1.001 nan 8.190 nan 0.000 0.443 324 G N 2.695 111.294 108.800 -0.335 0.000 2.788 324 G HA2 0.419 4.378 3.960 -0.001 0.000 0.293 324 G HA3 0.419 4.378 3.960 -0.001 0.000 0.293 324 G C -0.994 173.932 174.900 0.043 0.000 1.305 324 G CA -0.677 44.273 45.100 -0.249 0.000 1.005 324 G HN 0.543 nan 8.290 nan 0.000 0.496 325 N N -0.827 118.014 118.700 0.236 0.000 2.419 325 N HA 0.211 4.951 4.740 -0.001 0.000 0.277 325 N C -0.810 174.920 175.510 0.368 0.000 1.006 325 N CA -0.452 52.740 53.050 0.236 0.000 0.923 325 N CB 1.538 40.114 38.487 0.148 0.000 1.140 325 N HN 0.493 nan 8.380 nan 0.000 0.488 326 H N 2.378 121.553 119.070 0.175 0.000 2.512 326 H HA 0.254 4.810 4.556 -0.001 0.000 0.276 326 H C -0.281 175.085 175.328 0.063 0.000 1.126 326 H CA 0.602 56.724 56.048 0.123 0.000 1.060 326 H CB -0.455 29.394 29.762 0.145 0.000 1.646 326 H HN 0.771 nan 8.280 nan 0.000 0.571 327 S N -2.018 113.735 115.700 0.088 0.000 3.998 327 S HA -0.225 4.245 4.470 -0.001 0.000 0.668 327 S C 0.847 175.527 174.600 0.133 0.000 1.288 327 S CA 0.184 58.432 58.200 0.082 0.000 1.411 327 S CB -1.466 61.720 63.200 -0.023 0.000 0.368 327 S HN 0.486 nan 8.310 nan 0.000 1.206 328 W N 1.767 123.085 121.300 0.031 0.000 2.444 328 W HA 0.127 4.786 4.660 -0.001 0.000 0.308 328 W C 2.009 178.561 176.519 0.056 0.000 1.183 328 W CA 1.958 59.330 57.345 0.046 0.000 1.340 328 W CB -0.667 28.816 29.460 0.039 0.000 1.138 328 W HN 1.420 nan 8.180 nan 0.000 0.510 329 S N -1.606 114.233 115.700 0.232 0.000 2.952 329 S HA 0.148 4.618 4.470 -0.001 0.000 0.251 329 S C 0.100 174.817 174.600 0.195 0.000 1.021 329 S CA -0.122 58.186 58.200 0.181 0.000 1.067 329 S CB -0.781 62.600 63.200 0.303 0.000 1.002 329 S HN 0.367 nan 8.310 nan 0.000 0.574 330 H N 1.707 120.774 119.070 -0.005 0.000 2.886 330 H HA -0.072 4.484 4.556 -0.001 0.000 0.294 330 H C -2.466 172.913 175.328 0.084 0.000 1.246 330 H CA 1.124 57.134 56.048 -0.064 0.000 1.142 330 H CB -1.272 28.446 29.762 -0.073 0.000 1.358 330 H HN 0.522 nan 8.280 nan 0.000 0.406 331 P HA 0.207 nan 4.420 nan 0.000 0.277 331 P C 0.658 178.069 177.300 0.186 0.000 1.271 331 P CA -0.520 62.679 63.100 0.165 0.000 0.795 331 P CB 1.032 32.796 31.700 0.107 0.000 1.101 332 I N 1.437 122.103 120.570 0.159 0.000 2.389 332 I HA 0.013 4.183 4.170 -0.001 0.000 0.295 332 I C 1.873 178.029 176.117 0.066 0.000 1.117 332 I CA -0.103 61.267 61.300 0.118 0.000 1.317 332 I CB -0.224 37.765 38.000 -0.019 0.000 1.431 332 I HN 0.227 nan 8.210 nan 0.000 0.521 333 L N 4.145 125.404 121.223 0.061 0.000 2.131 333 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 333 L C 2.529 179.411 176.870 0.020 0.000 1.092 333 L CA 1.332 56.195 54.840 0.038 0.000 0.759 333 L CB -0.368 41.713 42.059 0.037 0.000 0.903 333 L HN 0.782 nan 8.230 nan 0.000 0.435 334 S N -1.207 114.501 115.700 0.013 0.000 2.507 334 S HA -0.155 4.315 4.470 -0.001 0.000 0.235 334 S C 1.573 176.170 174.600 -0.006 0.000 0.988 334 S CA 0.540 58.737 58.200 -0.005 0.000 0.944 334 S CB -0.199 62.994 63.200 -0.011 0.000 0.762 334 S HN 0.534 nan 8.310 nan 0.000 0.526 335 Q N 0.285 120.085 119.800 0.000 0.000 2.319 335 Q HA 0.405 4.744 4.340 -0.001 0.000 0.202 335 Q C -0.122 175.880 176.000 0.003 0.000 0.896 335 Q CA -0.093 55.708 55.803 -0.003 0.000 0.942 335 Q CB 0.248 28.980 28.738 -0.010 0.000 1.083 335 Q HN 0.540 nan 8.270 nan 0.000 0.510 336 L N 0.678 121.906 121.223 0.009 0.000 2.387 336 L HA 0.305 4.645 4.340 -0.001 0.000 0.266 336 L C 0.744 177.617 176.870 0.005 0.000 1.059 336 L CA -0.815 54.031 54.840 0.011 0.000 0.801 336 L CB 1.199 43.270 42.059 0.021 0.000 1.223 336 L HN 0.064 nan 8.230 nan 0.000 0.456 337 S N 0.414 116.116 115.700 0.004 0.000 2.580 337 S HA 0.008 4.478 4.470 -0.001 0.000 0.266 337 S C 0.863 175.464 174.600 0.002 0.000 1.354 337 S CA -0.501 57.699 58.200 -0.000 0.000 1.008 337 S CB 0.704 63.904 63.200 -0.001 0.000 0.898 337 S HN 0.559 nan 8.310 nan 0.000 0.555 338 L N 0.843 122.064 121.223 -0.002 0.000 2.012 338 L HA -0.094 4.246 4.340 -0.001 0.000 0.210 338 L C 1.882 178.757 176.870 0.008 0.000 1.073 338 L CA 2.109 56.948 54.840 -0.001 0.000 0.748 338 L CB -1.151 40.904 42.059 -0.008 0.000 0.891 338 L HN 0.788 nan 8.230 nan 0.000 0.431 339 D N -0.792 119.611 120.400 0.005 0.000 2.183 339 D HA -0.130 4.510 4.640 -0.001 0.000 0.203 339 D C 2.055 178.360 176.300 0.009 0.000 0.969 339 D CA 0.848 54.852 54.000 0.008 0.000 0.842 339 D CB 0.098 40.899 40.800 0.002 0.000 0.957 339 D HN 0.455 nan 8.370 nan 0.000 0.484 340 E N 0.847 121.052 120.200 0.007 0.000 2.106 340 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 340 E C 2.074 178.689 176.600 0.024 0.000 0.984 340 E CA 0.518 56.924 56.400 0.009 0.000 0.806 340 E CB -0.112 29.593 29.700 0.007 0.000 0.750 340 E HN 0.174 nan 8.360 nan 0.000 0.458 341 A N 1.669 124.506 122.820 0.029 0.000 1.898 341 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 341 A C 2.087 179.709 177.584 0.063 0.000 1.181 341 A CA 1.552 53.616 52.037 0.044 0.000 0.620 341 A CB -0.329 18.691 19.000 0.033 0.000 0.819 341 A HN 0.109 nan 8.150 nan 0.000 0.442 342 K N -0.347 120.086 120.400 0.056 0.000 2.063 342 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 342 K C 2.173 178.814 176.600 0.068 0.000 1.048 342 K CA 1.794 58.125 56.287 0.073 0.000 0.928 342 K CB -0.130 32.405 32.500 0.058 0.000 0.713 342 K HN 0.497 nan 8.250 nan 0.000 0.442 343 K N 0.708 121.132 120.400 0.041 0.000 2.155 343 K HA -0.116 4.203 4.320 -0.001 0.000 0.203 343 K C 2.164 178.783 176.600 0.032 0.000 1.052 343 K CA 0.871 57.169 56.287 0.018 0.000 0.948 343 K CB 0.211 32.701 32.500 -0.017 0.000 0.728 343 K HN 0.055 nan 8.250 nan 0.000 0.448 344 Q N 0.566 120.404 119.800 0.063 0.000 2.112 344 Q HA -0.195 4.145 4.340 -0.001 0.000 0.206 344 Q C 2.104 178.213 176.000 0.181 0.000 0.987 344 Q CA 1.674 57.557 55.803 0.133 0.000 0.858 344 Q CB -0.131 28.686 28.738 0.131 0.000 0.905 344 Q HN 0.446 nan 8.270 nan 0.000 0.420 345 I N 0.288 120.946 120.570 0.146 0.000 2.233 345 I HA -0.223 3.947 4.170 -0.001 0.000 0.243 345 I C 2.515 178.716 176.117 0.141 0.000 1.093 345 I CA 1.632 63.025 61.300 0.156 0.000 1.380 345 I CB -0.507 37.592 38.000 0.165 0.000 1.067 345 I HN 0.260 nan 8.210 nan 0.000 0.413 346 T N -2.541 112.078 114.554 0.108 0.000 2.951 346 T HA -0.112 4.237 4.350 -0.001 0.000 0.268 346 T C 1.504 176.258 174.700 0.090 0.000 1.073 346 T CA 1.014 63.166 62.100 0.087 0.000 1.134 346 T CB -0.364 68.539 68.868 0.059 0.000 0.884 346 T HN 0.155 nan 8.240 nan 0.000 0.479 347 D N 1.510 121.958 120.400 0.080 0.000 2.144 347 D HA -0.051 4.589 4.640 -0.001 0.000 0.199 347 D C 2.244 178.729 176.300 0.309 0.000 0.984 347 D CA 1.452 55.487 54.000 0.058 0.000 0.834 347 D CB -0.549 40.139 40.800 -0.188 0.000 0.955 347 D HN 0.437 nan 8.370 nan 0.000 0.465 348 T N 1.057 115.843 114.554 0.388 0.000 2.857 348 T HA -0.080 4.270 4.350 -0.001 0.000 0.266 348 T C 1.663 176.485 174.700 0.203 0.000 1.048 348 T CA 0.685 63.004 62.100 0.366 0.000 1.139 348 T CB 0.052 69.087 68.868 0.279 0.000 0.874 348 T HN 0.104 nan 8.240 nan 0.000 0.455 349 E N 1.630 121.919 120.200 0.148 0.000 2.085 349 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 349 E C 1.979 178.634 176.600 0.093 0.000 0.994 349 E CA 1.131 57.589 56.400 0.096 0.000 0.801 349 E CB -0.368 29.375 29.700 0.071 0.000 0.743 349 E HN 0.492 nan 8.360 nan 0.000 0.453 350 D N 0.385 120.850 120.400 0.108 0.000 2.097 350 D HA -0.115 4.525 4.640 -0.001 0.000 0.195 350 D C 2.060 178.424 176.300 0.108 0.000 0.989 350 D CA 0.639 54.692 54.000 0.089 0.000 0.827 350 D CB -0.399 40.444 40.800 0.072 0.000 0.966 350 D HN 0.017 nan 8.370 nan 0.000 0.456 351 V N 0.601 120.619 119.914 0.174 0.000 2.453 351 V HA -0.142 3.978 4.120 -0.001 0.000 0.247 351 V C 2.351 178.498 176.094 0.090 0.000 1.048 351 V CA 1.022 63.421 62.300 0.165 0.000 1.049 351 V CB -0.220 31.767 31.823 0.272 0.000 0.672 351 V HN 0.144 nan 8.190 nan 0.000 0.457 352 L N -0.503 120.767 121.223 0.078 0.000 2.056 352 L HA -0.140 4.200 4.340 -0.001 0.000 0.207 352 L C 2.559 179.445 176.870 0.027 0.000 1.078 352 L CA 2.109 56.971 54.840 0.037 0.000 0.749 352 L CB -0.935 41.143 42.059 0.031 0.000 0.901 352 L HN 0.326 nan 8.230 nan 0.000 0.433 353 T N -0.727 113.848 114.554 0.036 0.000 2.821 353 T HA -0.213 4.137 4.350 -0.001 0.000 0.267 353 T C 1.891 176.604 174.700 0.022 0.000 1.046 353 T CA 1.266 63.380 62.100 0.024 0.000 1.139 353 T CB -0.070 68.813 68.868 0.026 0.000 0.871 353 T HN 0.246 nan 8.240 nan 0.000 0.454 354 K N 0.769 121.189 120.400 0.033 0.000 2.026 354 K HA -0.087 4.232 4.320 -0.001 0.000 0.208 354 K C 2.128 178.739 176.600 0.018 0.000 1.048 354 K CA 1.203 57.508 56.287 0.029 0.000 0.929 354 K CB -0.211 32.314 32.500 0.042 0.000 0.713 354 K HN 0.151 nan 8.250 nan 0.000 0.439 355 V N 1.065 120.989 119.914 0.016 0.000 2.407 355 V HA -0.144 3.975 4.120 -0.001 0.000 0.245 355 V C 2.090 178.180 176.094 -0.007 0.000 1.041 355 V CA 1.339 63.640 62.300 0.002 0.000 1.040 355 V CB -0.134 31.686 31.823 -0.004 0.000 0.671 355 V HN 0.306 nan 8.190 nan 0.000 0.455 356 L N -0.460 120.759 121.223 -0.007 0.000 2.463 356 L HA 0.373 4.712 4.340 -0.001 0.000 0.219 356 L C 1.867 178.731 176.870 -0.011 0.000 1.088 356 L CA 0.946 55.777 54.840 -0.014 0.000 0.849 356 L CB -0.022 42.025 42.059 -0.019 0.000 1.012 356 L HN 0.532 nan 8.230 nan 0.000 0.468 357 G N -0.149 108.649 108.800 -0.004 0.000 2.217 357 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.246 357 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.246 357 G C 0.295 175.194 174.900 -0.002 0.000 0.990 357 G CA 0.260 45.358 45.100 -0.003 0.000 0.627 357 G HN 0.374 nan 8.290 nan 0.000 0.522 358 S N -1.418 114.279 115.700 -0.004 0.000 2.588 358 S HA 0.736 5.206 4.470 -0.001 0.000 0.269 358 S C -0.867 173.729 174.600 -0.006 0.000 1.157 358 S CA 0.814 59.011 58.200 -0.006 0.000 0.824 358 S CB 1.721 64.915 63.200 -0.011 0.000 1.126 358 S HN 1.430 nan 8.310 nan 0.000 0.464 359 S N 0.610 116.306 115.700 -0.007 0.000 2.513 359 S HA 0.532 5.002 4.470 -0.001 0.000 0.299 359 S C 0.957 175.545 174.600 -0.021 0.000 1.087 359 S CA 0.085 58.279 58.200 -0.010 0.000 1.012 359 S CB 1.437 64.636 63.200 -0.001 0.000 1.044 359 S HN 1.085 nan 8.310 nan 0.000 0.485 360 S N 2.979 118.661 115.700 -0.031 0.000 2.522 360 S HA 0.127 4.597 4.470 -0.001 0.000 0.227 360 S C 0.521 175.094 174.600 -0.045 0.000 0.986 360 S CA 0.376 58.550 58.200 -0.042 0.000 0.929 360 S CB -0.726 62.438 63.200 -0.060 0.000 0.769 360 S HN 0.894 nan 8.310 nan 0.000 0.529 361 K N 0.163 120.539 120.400 -0.040 0.000 3.160 361 K HA -0.122 4.197 4.320 -0.001 0.000 0.280 361 K C -0.859 175.692 176.600 -0.083 0.000 1.154 361 K CA 0.657 56.910 56.287 -0.057 0.000 0.822 361 K CB -2.150 30.316 32.500 -0.056 0.000 1.239 361 K HN 0.492 nan 8.250 nan 0.000 0.489 362 L N 0.867 122.066 121.223 -0.040 0.000 2.317 362 L HA 0.548 4.888 4.340 -0.001 0.000 0.281 362 L C 0.040 176.972 176.870 0.102 0.000 1.024 362 L CA -0.673 54.182 54.840 0.025 0.000 0.810 362 L CB 1.492 43.620 42.059 0.115 0.000 1.240 362 L HN 0.063 nan 8.230 nan 0.000 0.427 363 M N 4.514 124.106 119.600 -0.013 0.000 2.267 363 M HA 0.370 4.850 4.480 -0.001 0.000 0.289 363 M C -1.372 174.912 176.300 -0.027 0.000 1.043 363 M CA -0.458 54.831 55.300 -0.019 0.000 0.928 363 M CB 2.319 34.708 32.600 -0.352 0.000 1.613 363 M HN 0.639 nan 8.290 nan 0.000 0.450 364 R N 6.173 126.654 120.500 -0.032 0.000 2.288 364 R HA 0.578 4.918 4.340 -0.001 0.000 0.326 364 R C -2.647 173.731 176.300 0.129 0.000 0.959 364 R CA -1.327 54.663 56.100 -0.184 0.000 0.834 364 R CB 1.293 31.087 30.300 -0.843 0.000 1.157 364 R HN 0.307 nan 8.270 nan 0.000 0.470 365 P HA 0.090 nan 4.420 nan 0.000 0.267 365 P C -2.492 174.808 177.300 -0.001 0.000 1.205 365 P CA -1.047 62.100 63.100 0.079 0.000 0.765 365 P CB 0.389 32.147 31.700 0.097 0.000 0.828 366 P HA -0.105 nan 4.420 nan 0.000 0.261 366 P C -0.410 176.731 177.300 -0.264 0.000 1.173 366 P CA 0.742 63.418 63.100 -0.706 0.000 0.760 366 P CB -0.249 30.689 31.700 -1.271 0.000 0.783 367 Y N 1.375 121.711 120.300 0.060 0.000 4.916 367 Y HA -0.263 4.287 4.550 -0.000 0.000 0.247 367 Y C 1.595 177.613 175.900 0.197 0.000 0.962 367 Y CA 1.266 59.437 58.100 0.117 0.000 1.933 367 Y CB -2.708 35.771 38.460 0.032 0.000 1.451 367 Y HN 0.721 nan 8.280 nan 0.000 0.539 368 G N -0.618 108.370 108.800 0.313 0.000 2.153 368 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.252 368 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.252 368 G C 0.193 175.138 174.900 0.076 0.000 0.994 368 G CA 0.161 45.346 45.100 0.143 0.000 0.698 368 G HN 1.603 nan 8.290 nan 0.000 0.521 369 A N -0.397 122.490 122.820 0.112 0.000 2.252 369 A HA 0.848 5.168 4.320 -0.001 0.000 0.309 369 A C -0.203 177.395 177.584 0.024 0.000 1.285 369 A CA -0.068 52.011 52.037 0.069 0.000 0.900 369 A CB 0.899 19.962 19.000 0.105 0.000 1.157 369 A HN 1.302 nan 8.150 nan 0.000 0.536 370 I N 1.434 121.990 120.570 -0.023 0.000 3.093 370 I HA 0.634 4.804 4.170 -0.001 0.000 0.308 370 I C 0.081 176.140 176.117 -0.097 0.000 1.303 370 I CA 0.274 61.527 61.300 -0.077 0.000 0.975 370 I CB 2.660 40.573 38.000 -0.146 0.000 1.286 370 I HN 0.752 nan 8.210 nan 0.000 0.459 371 T N -0.251 114.227 114.554 -0.126 0.000 2.930 371 T HA 0.461 4.810 4.350 -0.001 0.000 0.290 371 T C 0.194 174.800 174.700 -0.157 0.000 1.052 371 T CA -0.547 61.485 62.100 -0.112 0.000 1.017 371 T CB 1.405 70.226 68.868 -0.078 0.000 1.137 371 T HN 0.478 nan 8.240 nan 0.000 0.511 372 D N 0.644 120.970 120.400 -0.123 0.000 2.123 372 D HA -0.081 4.559 4.640 -0.001 0.000 0.196 372 D C 1.480 177.699 176.300 -0.133 0.000 0.992 372 D CA 1.252 55.174 54.000 -0.130 0.000 0.833 372 D CB -0.208 40.537 40.800 -0.091 0.000 0.954 372 D HN 0.599 nan 8.370 nan 0.000 0.455 373 D N 0.082 120.421 120.400 -0.103 0.000 2.144 373 D HA -0.070 4.569 4.640 -0.001 0.000 0.199 373 D C 2.275 178.522 176.300 -0.088 0.000 0.984 373 D CA 0.368 54.316 54.000 -0.087 0.000 0.834 373 D CB -0.212 40.552 40.800 -0.060 0.000 0.955 373 D HN 0.267 nan 8.370 nan 0.000 0.465 374 I N 0.601 121.111 120.570 -0.101 0.000 2.179 374 I HA -0.227 3.942 4.170 -0.001 0.000 0.242 374 I C 2.510 178.556 176.117 -0.118 0.000 1.088 374 I CA 0.988 62.239 61.300 -0.082 0.000 1.357 374 I CB -0.099 37.850 38.000 -0.084 0.000 1.051 374 I HN -0.096 nan 8.210 nan 0.000 0.409 375 R N 0.638 120.951 120.500 -0.312 0.000 2.091 375 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 375 R C 1.860 178.164 176.300 0.007 0.000 1.136 375 R CA 1.409 57.261 56.100 -0.413 0.000 0.959 375 R CB -0.464 29.500 30.300 -0.561 0.000 0.856 375 R HN 0.396 nan 8.270 nan 0.000 0.437 376 N N 0.046 118.658 118.700 -0.146 0.000 2.512 376 N HA -0.031 4.709 4.740 -0.001 0.000 0.183 376 N C 1.049 176.379 175.510 -0.299 0.000 1.073 376 N CA 0.783 53.600 53.050 -0.389 0.000 0.911 376 N CB 0.222 38.528 38.487 -0.303 0.000 0.964 376 N HN 0.066 nan 8.380 nan 0.000 0.447 377 S N -0.062 115.610 115.700 -0.047 0.000 2.528 377 S HA 0.229 4.698 4.470 -0.001 0.000 0.219 377 S C 0.629 175.318 174.600 0.148 0.000 0.985 377 S CA 0.120 58.339 58.200 0.031 0.000 0.914 377 S CB 0.512 63.730 63.200 0.031 0.000 0.776 377 S HN 0.154 nan 8.310 nan 0.000 0.526 378 L N 0.982 122.381 121.223 0.293 0.000 2.388 378 L HA 0.446 4.786 4.340 -0.001 0.000 0.264 378 L C -0.788 176.284 176.870 0.337 0.000 0.998 378 L CA -0.769 54.252 54.840 0.301 0.000 0.817 378 L CB 1.703 43.956 42.059 0.322 0.000 1.338 378 L HN -0.173 nan 8.230 nan 0.000 0.414 379 D N 3.247 123.745 120.400 0.164 0.000 2.713 379 D HA 0.468 5.108 4.640 -0.001 0.000 0.229 379 D C -0.962 175.323 176.300 -0.023 0.000 1.136 379 D CA 0.299 54.317 54.000 0.029 0.000 1.010 379 D CB -0.194 40.622 40.800 0.027 0.000 1.084 379 D HN 0.272 nan 8.370 nan 0.000 0.495 380 L N 0.141 121.343 121.223 -0.034 0.000 2.415 380 L HA 0.455 4.795 4.340 -0.001 0.000 0.256 380 L C -0.173 176.572 176.870 -0.208 0.000 1.010 380 L CA -1.027 53.704 54.840 -0.182 0.000 0.826 380 L CB 2.277 44.112 42.059 -0.374 0.000 1.405 380 L HN -0.154 nan 8.230 nan 0.000 0.410 381 S N 0.629 116.196 115.700 -0.221 0.000 2.489 381 S HA 0.652 5.121 4.470 -0.001 0.000 0.291 381 S C -0.922 173.548 174.600 -0.217 0.000 1.151 381 S CA -0.384 57.799 58.200 -0.028 0.000 1.082 381 S CB 0.787 64.000 63.200 0.021 0.000 1.019 381 S HN 0.225 nan 8.310 nan 0.000 0.492 382 F N 2.995 123.056 119.950 0.185 0.000 2.385 382 F HA 0.440 4.967 4.527 0.000 0.000 0.360 382 F C 0.015 175.847 175.800 0.053 0.000 1.122 382 F CA -0.823 57.222 58.000 0.075 0.000 1.090 382 F CB 0.714 39.719 39.000 0.009 0.000 1.150 382 F HN 0.278 nan 8.300 nan 0.000 0.472 383 I N 5.466 126.064 120.570 0.047 0.000 2.330 383 I HA 0.246 4.416 4.170 -0.001 0.000 0.286 383 I C 0.205 176.230 176.117 -0.152 0.000 1.025 383 I CA -0.462 60.823 61.300 -0.025 0.000 1.197 383 I CB 0.565 38.576 38.000 0.018 0.000 1.358 383 I HN 0.587 nan 8.210 nan 0.000 0.467 384 M N 5.062 124.528 119.600 -0.223 0.000 2.297 384 M HA 0.429 4.909 4.480 -0.001 0.000 0.211 384 M C -0.228 176.118 176.300 0.077 0.000 0.897 384 M CA 0.114 55.250 55.300 -0.273 0.000 1.820 384 M CB 0.108 32.191 32.600 -0.862 0.000 1.104 384 M HN 0.668 nan 8.290 nan 0.000 0.886 385 W N -0.649 120.632 121.300 -0.032 0.000 2.989 385 W HA 0.442 5.102 4.660 -0.000 0.000 0.344 385 W C -0.852 175.748 176.519 0.134 0.000 1.233 385 W CA -0.622 56.737 57.345 0.023 0.000 1.187 385 W CB 0.172 29.615 29.460 -0.029 0.000 1.443 385 W HN 0.610 nan 8.180 nan 0.000 0.573 386 D N -0.328 120.246 120.400 0.289 0.000 2.498 386 D HA 0.134 4.774 4.640 -0.001 0.000 0.223 386 D C -0.565 175.887 176.300 0.254 0.000 1.125 386 D CA 0.129 54.242 54.000 0.189 0.000 0.835 386 D CB 0.536 41.408 40.800 0.121 0.000 1.086 386 D HN 0.124 nan 8.370 nan 0.000 0.510 387 V N 1.834 121.941 119.914 0.321 0.000 2.409 387 V HA 0.246 4.365 4.120 -0.001 0.000 0.290 387 V C -0.968 175.258 176.094 0.220 0.000 1.017 387 V CA -0.920 61.511 62.300 0.218 0.000 0.841 387 V CB 1.599 33.476 31.823 0.090 0.000 1.003 387 V HN -0.003 nan 8.190 nan 0.000 0.426 388 D N 3.253 123.801 120.400 0.247 0.000 2.313 388 D HA 0.165 4.805 4.640 -0.001 0.000 0.239 388 D C 1.398 177.752 176.300 0.090 0.000 1.142 388 D CA 0.142 54.232 54.000 0.150 0.000 0.847 388 D CB 1.925 42.924 40.800 0.331 0.000 1.082 388 D HN 0.561 nan 8.370 nan 0.000 0.480 389 S N 3.657 119.370 115.700 0.023 0.000 2.469 389 S HA -0.138 4.332 4.470 -0.001 0.000 0.238 389 S C 1.681 176.262 174.600 -0.032 0.000 0.998 389 S CA 0.301 58.495 58.200 -0.011 0.000 0.957 389 S CB -0.565 62.616 63.200 -0.031 0.000 0.764 389 S HN 0.716 nan 8.310 nan 0.000 0.514 390 L N 0.855 122.076 121.223 -0.004 0.000 4.232 390 L HA -0.274 4.065 4.340 -0.001 0.000 0.415 390 L C 1.274 177.898 176.870 -0.410 0.000 1.168 390 L CA 0.643 55.282 54.840 -0.336 0.000 0.966 390 L CB -2.227 39.633 42.059 -0.331 0.000 2.052 390 L HN 0.483 nan 8.230 nan 0.000 0.887 391 D N 0.607 120.951 120.400 -0.093 0.000 2.149 391 D HA -0.245 4.394 4.640 -0.001 0.000 0.198 391 D C 1.810 178.074 176.300 -0.060 0.000 0.990 391 D CA 2.044 56.028 54.000 -0.027 0.000 0.839 391 D CB -0.626 40.242 40.800 0.114 0.000 0.948 391 D HN 0.766 nan 8.370 nan 0.000 0.460 392 W N 1.562 122.825 121.300 -0.062 0.000 2.425 392 W HA 0.060 4.720 4.660 -0.001 0.000 0.277 392 W C 1.803 178.260 176.519 -0.104 0.000 1.231 392 W CA 0.710 57.956 57.345 -0.165 0.000 1.248 392 W CB -0.680 28.547 29.460 -0.388 0.000 1.117 392 W HN 0.098 nan 8.180 nan 0.000 0.568 393 K N 1.348 121.211 120.400 -0.895 0.000 2.172 393 K HA -0.085 4.235 4.320 -0.001 0.000 0.203 393 K C 2.581 178.922 176.600 -0.433 0.000 1.040 393 K CA 1.491 57.261 56.287 -0.862 0.000 0.974 393 K CB -0.307 31.265 32.500 -1.548 0.000 0.857 393 K HN 0.007 nan 8.250 nan 0.000 0.464 394 S N 0.678 116.140 115.700 -0.396 0.000 2.414 394 S HA -0.025 4.444 4.470 -0.001 0.000 0.227 394 S C 0.352 174.853 174.600 -0.164 0.000 1.022 394 S CA 0.639 58.697 58.200 -0.238 0.000 0.958 394 S CB -0.286 62.790 63.200 -0.206 0.000 0.797 394 S HN 0.354 nan 8.310 nan 0.000 0.493 395 K N 1.601 121.911 120.400 -0.151 0.000 3.077 395 K HA -0.177 4.143 4.320 -0.001 0.000 0.264 395 K C -0.418 176.135 176.600 -0.078 0.000 1.008 395 K CA 0.833 57.060 56.287 -0.101 0.000 0.740 395 K CB -2.083 30.348 32.500 -0.115 0.000 1.273 395 K HN 0.646 nan 8.250 nan 0.000 0.477 396 N N 0.251 118.904 118.700 -0.078 0.000 2.454 396 N HA 0.106 4.846 4.740 -0.001 0.000 0.291 396 N C 0.088 175.562 175.510 -0.060 0.000 1.079 396 N CA -0.316 52.695 53.050 -0.066 0.000 0.893 396 N CB 1.582 40.023 38.487 -0.076 0.000 1.512 396 N HN -0.006 nan 8.380 nan 0.000 0.497 397 E N 2.192 122.366 120.200 -0.044 0.000 2.077 397 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 397 E C 1.770 178.335 176.600 -0.057 0.000 0.989 397 E CA 1.901 58.277 56.400 -0.039 0.000 0.800 397 E CB 0.001 29.687 29.700 -0.024 0.000 0.746 397 E HN 0.701 nan 8.360 nan 0.000 0.452 398 A N 0.373 123.157 122.820 -0.061 0.000 1.930 398 A HA -0.161 4.159 4.320 -0.001 0.000 0.217 398 A C 2.293 179.815 177.584 -0.104 0.000 1.175 398 A CA 1.685 53.676 52.037 -0.076 0.000 0.627 398 A CB -0.491 18.471 19.000 -0.063 0.000 0.815 398 A HN 0.180 nan 8.150 nan 0.000 0.443 399 S N -0.176 115.463 115.700 -0.100 0.000 2.368 399 S HA -0.071 4.399 4.470 -0.001 0.000 0.224 399 S C 1.787 176.307 174.600 -0.133 0.000 1.029 399 S CA 1.318 59.446 58.200 -0.120 0.000 0.988 399 S CB -0.451 62.680 63.200 -0.115 0.000 0.838 399 S HN 0.548 nan 8.310 nan 0.000 0.462 400 I N 1.132 121.635 120.570 -0.111 0.000 2.179 400 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 400 I C 2.321 178.364 176.117 -0.124 0.000 1.088 400 I CA 0.856 62.095 61.300 -0.101 0.000 1.357 400 I CB -0.327 37.635 38.000 -0.063 0.000 1.051 400 I HN 0.238 nan 8.210 nan 0.000 0.409 401 L N 0.379 121.522 121.223 -0.133 0.000 2.012 401 L HA -0.208 4.132 4.340 -0.001 0.000 0.210 401 L C 2.476 179.177 176.870 -0.280 0.000 1.073 401 L CA 2.155 56.887 54.840 -0.180 0.000 0.748 401 L CB -0.959 41.006 42.059 -0.156 0.000 0.891 401 L HN 0.163 nan 8.230 nan 0.000 0.431 402 T N -0.472 113.908 114.554 -0.290 0.000 2.746 402 T HA -0.142 4.208 4.350 -0.001 0.000 0.267 402 T C 1.729 176.152 174.700 -0.462 0.000 1.039 402 T CA 1.439 63.268 62.100 -0.451 0.000 1.142 402 T CB -0.214 68.425 68.868 -0.381 0.000 0.866 402 T HN 0.373 nan 8.240 nan 0.000 0.444 403 E N 0.730 120.774 120.200 -0.258 0.000 2.077 403 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 403 E C 2.227 178.753 176.600 -0.124 0.000 0.989 403 E CA 0.801 57.110 56.400 -0.151 0.000 0.800 403 E CB -0.392 29.253 29.700 -0.092 0.000 0.746 403 E HN 0.379 nan 8.360 nan 0.000 0.452 404 I N 1.694 122.174 120.570 -0.150 0.000 2.179 404 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 404 I C 2.427 178.464 176.117 -0.133 0.000 1.088 404 I CA 1.326 62.554 61.300 -0.120 0.000 1.357 404 I CB -0.521 37.412 38.000 -0.112 0.000 1.051 404 I HN 0.094 nan 8.210 nan 0.000 0.409 405 Q N -0.882 118.735 119.800 -0.304 0.000 2.124 405 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 405 Q C 2.066 178.087 176.000 0.035 0.000 0.977 405 Q CA 1.779 57.378 55.803 -0.339 0.000 0.850 405 Q CB -0.295 28.059 28.738 -0.639 0.000 0.901 405 Q HN 0.676 nan 8.270 nan 0.000 0.429 406 H N -1.107 117.919 119.070 -0.073 0.000 2.497 406 H HA 0.052 4.607 4.556 -0.001 0.000 0.282 406 H C 1.743 177.076 175.328 0.009 0.000 1.003 406 H CA 0.207 56.244 56.048 -0.018 0.000 1.307 406 H CB 0.644 30.390 29.762 -0.026 0.000 1.437 406 H HN 0.143 nan 8.280 nan 0.000 0.544 407 Q N 0.387 120.261 119.800 0.123 0.000 2.394 407 Q HA 0.100 4.440 4.340 -0.001 0.000 0.218 407 Q C 0.719 176.758 176.000 0.064 0.000 0.907 407 Q CA 0.104 55.958 55.803 0.086 0.000 0.919 407 Q CB 0.453 29.233 28.738 0.069 0.000 1.051 407 Q HN 0.127 nan 8.270 nan 0.000 0.538 408 V N 1.951 121.885 119.914 0.034 0.000 2.788 408 V HA 0.261 4.381 4.120 -0.001 0.000 0.307 408 V C 0.323 176.464 176.094 0.078 0.000 1.069 408 V CA 0.350 62.640 62.300 -0.016 0.000 1.173 408 V CB 0.682 32.395 31.823 -0.183 0.000 0.925 408 V HN 0.299 nan 8.190 nan 0.000 0.492 409 A N 4.614 127.485 122.820 0.087 0.000 2.530 409 A HA 0.654 4.974 4.320 -0.001 0.000 0.288 409 A C -0.324 177.368 177.584 0.179 0.000 1.172 409 A CA -1.011 51.108 52.037 0.137 0.000 0.733 409 A CB 0.860 19.895 19.000 0.059 0.000 1.320 409 A HN 0.696 nan 8.150 nan 0.000 0.419 410 N N 0.469 119.218 118.700 0.082 0.000 2.411 410 N HA 0.306 5.046 4.740 -0.001 0.000 0.261 410 N C 1.081 176.584 175.510 -0.012 0.000 1.248 410 N CA 1.811 54.862 53.050 0.003 0.000 0.885 410 N CB 0.661 39.038 38.487 -0.182 0.000 1.062 410 N HN 1.643 nan 8.380 nan 0.000 0.471 411 G N 0.952 109.759 108.800 0.012 0.000 2.159 411 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.256 411 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.256 411 G C 0.146 175.058 174.900 0.020 0.000 0.977 411 G CA 0.266 45.365 45.100 -0.002 0.000 0.652 411 G HN 0.574 nan 8.290 nan 0.000 0.531 412 S N -0.232 115.482 115.700 0.023 0.000 2.579 412 S HA 0.519 4.988 4.470 -0.001 0.000 0.275 412 S C 0.586 175.197 174.600 0.018 0.000 1.345 412 S CA 0.177 58.391 58.200 0.024 0.000 1.031 412 S CB 0.903 64.103 63.200 -0.000 0.000 0.892 412 S HN 0.385 nan 8.310 nan 0.000 0.529 413 I N 2.689 123.297 120.570 0.064 0.000 2.355 413 I HA 0.281 4.450 4.170 -0.001 0.000 0.288 413 I C -0.741 175.423 176.117 0.079 0.000 0.999 413 I CA -0.605 60.737 61.300 0.070 0.000 1.163 413 I CB 1.442 39.517 38.000 0.125 0.000 1.316 413 I HN 0.227 nan 8.210 nan 0.000 0.454 414 V N 7.080 126.980 119.914 -0.023 0.000 2.407 414 V HA 0.251 4.371 4.120 -0.001 0.000 0.278 414 V C -0.079 175.892 176.094 -0.205 0.000 1.037 414 V CA -0.635 61.614 62.300 -0.084 0.000 0.900 414 V CB 1.674 33.419 31.823 -0.129 0.000 0.983 414 V HN 0.412 nan 8.190 nan 0.000 0.459 415 L N 7.274 128.340 121.223 -0.262 0.000 2.265 415 L HA 0.631 4.970 4.340 -0.001 0.000 0.288 415 L C -0.251 176.372 176.870 -0.411 0.000 1.058 415 L CA 0.694 55.237 54.840 -0.495 0.000 0.809 415 L CB 0.629 42.137 42.059 -0.919 0.000 1.179 415 L HN 0.658 nan 8.230 nan 0.000 0.429 416 M N 3.579 122.864 119.600 -0.525 0.000 2.719 416 M HA 0.449 4.929 4.480 -0.001 0.000 0.291 416 M C -1.418 174.634 176.300 -0.413 0.000 1.264 416 M CA -0.765 54.345 55.300 -0.318 0.000 0.811 416 M CB 2.311 34.723 32.600 -0.314 0.000 1.756 416 M HN 0.520 nan 8.290 nan 0.000 0.464 417 H N 0.191 119.317 119.070 0.093 0.000 2.800 417 H HA 0.203 4.759 4.556 -0.001 0.000 0.322 417 H C -0.908 174.534 175.328 0.190 0.000 0.979 417 H CA -0.847 55.275 56.048 0.123 0.000 1.277 417 H CB 0.734 30.558 29.762 0.104 0.000 1.484 417 H HN 0.475 nan 8.280 nan 0.000 0.512 418 D N 4.531 125.089 120.400 0.264 0.000 2.870 418 D HA -0.026 4.613 4.640 -0.001 0.000 0.241 418 D C 0.810 177.127 176.300 0.028 0.000 1.234 418 D CA -0.014 54.047 54.000 0.103 0.000 0.844 418 D CB 0.061 40.802 40.800 -0.098 0.000 1.051 418 D HN 0.569 nan 8.370 nan 0.000 0.469 419 I N -3.797 116.791 120.570 0.030 0.000 4.327 419 I HA 0.282 4.451 4.170 -0.001 0.000 0.331 419 I C -0.367 175.551 176.117 -0.331 0.000 1.348 419 I CA -0.079 61.137 61.300 -0.139 0.000 1.152 419 I CB -0.307 37.603 38.000 -0.149 0.000 1.151 419 I HN -0.079 nan 8.210 nan 0.000 0.410 420 H N 1.139 120.241 119.070 0.053 0.000 2.894 420 H HA 0.374 4.929 4.556 -0.001 0.000 0.368 420 H C 0.921 176.266 175.328 0.027 0.000 1.181 420 H CA 0.371 56.438 56.048 0.033 0.000 1.146 420 H CB 2.396 32.177 29.762 0.032 0.000 1.839 420 H HN 0.021 nan 8.280 nan 0.000 0.557 421 S N 0.923 116.725 115.700 0.170 0.000 2.383 421 S HA -0.051 4.419 4.470 -0.001 0.000 0.227 421 S C -1.180 173.459 174.600 0.064 0.000 1.026 421 S CA 0.649 58.900 58.200 0.084 0.000 0.981 421 S CB -0.953 62.284 63.200 0.061 0.000 0.818 421 S HN 0.380 nan 8.310 nan 0.000 0.472 422 P HA -0.055 nan 4.420 nan 0.000 0.216 422 P C 1.462 178.791 177.300 0.047 0.000 1.153 422 P CA 1.682 64.803 63.100 0.035 0.000 0.858 422 P CB -0.465 31.243 31.700 0.013 0.000 0.789 423 T N -0.948 113.656 114.554 0.084 0.000 2.777 423 T HA -0.089 4.260 4.350 -0.001 0.000 0.266 423 T C 1.845 176.595 174.700 0.083 0.000 1.040 423 T CA 1.184 63.346 62.100 0.103 0.000 1.141 423 T CB -1.039 67.929 68.868 0.167 0.000 0.868 423 T HN -0.118 nan 8.240 nan 0.000 0.444 424 V N 2.771 122.720 119.914 0.058 0.000 2.287 424 V HA -0.208 3.912 4.120 -0.001 0.000 0.248 424 V C 2.393 178.502 176.094 0.025 0.000 1.053 424 V CA 1.652 63.967 62.300 0.024 0.000 1.027 424 V CB -0.623 31.206 31.823 0.009 0.000 0.646 424 V HN 0.459 nan 8.190 nan 0.000 0.447 425 N N 0.411 119.127 118.700 0.027 0.000 2.244 425 N HA -0.048 4.691 4.740 -0.001 0.000 0.183 425 N C 1.735 177.254 175.510 0.016 0.000 1.016 425 N CA 1.498 54.560 53.050 0.021 0.000 0.866 425 N CB -0.388 38.109 38.487 0.016 0.000 0.980 425 N HN 0.513 nan 8.380 nan 0.000 0.430 426 A N 0.475 123.305 122.820 0.015 0.000 2.067 426 A HA 0.045 4.364 4.320 -0.001 0.000 0.217 426 A C 2.108 179.690 177.584 -0.004 0.000 1.156 426 A CA 0.283 52.321 52.037 0.001 0.000 0.683 426 A CB -0.351 18.647 19.000 -0.003 0.000 0.808 426 A HN 0.161 nan 8.150 nan 0.000 0.455 427 L N 0.621 121.850 121.223 0.010 0.000 2.012 427 L HA -0.055 4.285 4.340 -0.001 0.000 0.210 427 L C -0.787 176.022 176.870 -0.102 0.000 1.073 427 L CA 2.338 57.173 54.840 -0.008 0.000 0.748 427 L CB -1.172 40.906 42.059 0.033 0.000 0.891 427 L HN 0.150 nan 8.230 nan 0.000 0.431 428 P HA -0.209 nan 4.420 nan 0.000 0.215 428 P C 1.387 178.569 177.300 -0.198 0.000 1.157 428 P CA 1.913 64.901 63.100 -0.185 0.000 0.868 428 P CB -0.269 31.483 31.700 0.087 0.000 0.788 429 R N -0.458 120.006 120.500 -0.061 0.000 2.096 429 R HA -0.057 4.283 4.340 -0.001 0.000 0.235 429 R C 1.790 178.091 176.300 0.001 0.000 1.127 429 R CA 1.421 57.511 56.100 -0.016 0.000 0.968 429 R CB -1.674 28.626 30.300 0.001 0.000 0.861 429 R HN 0.029 nan 8.270 nan 0.000 0.440 430 V N 1.930 121.830 119.914 -0.024 0.000 2.295 430 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 430 V C 2.501 178.636 176.094 0.069 0.000 1.049 430 V CA 1.860 64.175 62.300 0.026 0.000 1.024 430 V CB -0.352 31.472 31.823 0.002 0.000 0.648 430 V HN 0.287 nan 8.190 nan 0.000 0.447 431 I N -0.301 120.208 120.570 -0.102 0.000 2.179 431 I HA -0.237 3.933 4.170 -0.001 0.000 0.242 431 I C 2.541 178.623 176.117 -0.060 0.000 1.088 431 I CA 1.647 62.848 61.300 -0.166 0.000 1.357 431 I CB -0.472 37.137 38.000 -0.652 0.000 1.051 431 I HN 0.365 nan 8.210 nan 0.000 0.409 432 E N 0.086 120.196 120.200 -0.150 0.000 2.085 432 E HA -0.297 4.053 4.350 -0.001 0.000 0.194 432 E C 2.110 178.765 176.600 0.091 0.000 0.994 432 E CA 1.755 58.164 56.400 0.015 0.000 0.801 432 E CB -0.321 29.410 29.700 0.051 0.000 0.743 432 E HN 0.496 nan 8.360 nan 0.000 0.453 433 Y N 1.424 121.739 120.300 0.025 0.000 2.097 433 Y HA -0.234 4.315 4.550 -0.001 0.000 0.282 433 Y C 1.984 177.938 175.900 0.090 0.000 1.152 433 Y CA 1.566 59.695 58.100 0.047 0.000 1.136 433 Y CB -0.234 38.235 38.460 0.015 0.000 0.975 433 Y HN -0.058 nan 8.280 nan 0.000 0.498 434 L N 0.004 121.283 121.223 0.094 0.000 2.093 434 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 434 L C 2.422 179.366 176.870 0.122 0.000 1.085 434 L CA 1.556 56.412 54.840 0.027 0.000 0.755 434 L CB -0.509 41.523 42.059 -0.046 0.000 0.904 434 L HN 0.156 nan 8.230 nan 0.000 0.435 435 K N -0.095 120.425 120.400 0.201 0.000 2.097 435 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 435 K C 1.782 178.416 176.600 0.057 0.000 1.049 435 K CA 1.189 57.586 56.287 0.183 0.000 0.933 435 K CB -0.218 32.411 32.500 0.215 0.000 0.717 435 K HN 0.265 nan 8.250 nan 0.000 0.442 436 N N 0.943 119.632 118.700 -0.018 0.000 2.381 436 N HA -0.112 4.628 4.740 -0.001 0.000 0.182 436 N C 1.272 176.705 175.510 -0.128 0.000 1.025 436 N CA 0.907 53.914 53.050 -0.071 0.000 0.888 436 N CB 0.063 38.499 38.487 -0.085 0.000 0.965 436 N HN 0.213 nan 8.380 nan 0.000 0.438 437 Q N -0.640 119.051 119.800 -0.182 0.000 2.360 437 Q HA 0.223 4.562 4.340 -0.001 0.000 0.202 437 Q C 0.893 176.820 176.000 -0.121 0.000 0.915 437 Q CA 0.246 55.960 55.803 -0.148 0.000 0.943 437 Q CB 0.215 28.862 28.738 -0.152 0.000 1.064 437 Q HN 0.386 nan 8.270 nan 0.000 0.511 438 G N 0.364 109.123 108.800 -0.069 0.000 2.141 438 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.231 438 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.231 438 G C -0.337 174.475 174.900 -0.147 0.000 0.984 438 G CA -0.324 44.716 45.100 -0.101 0.000 0.660 438 G HN 0.302 nan 8.290 nan 0.000 0.525 439 Y N 1.097 121.329 120.300 -0.113 0.000 2.336 439 Y HA 0.478 5.028 4.550 -0.001 0.000 0.331 439 Y C 1.389 177.211 175.900 -0.130 0.000 1.211 439 Y CA 0.696 58.690 58.100 -0.176 0.000 1.346 439 Y CB 1.024 39.283 38.460 -0.336 0.000 1.271 439 Y HN 0.070 nan 8.280 nan 0.000 0.538 440 T N 4.446 119.016 114.554 0.026 0.000 2.799 440 T HA 0.353 4.703 4.350 -0.001 0.000 0.286 440 T C -0.742 173.946 174.700 -0.021 0.000 0.973 440 T CA -0.569 61.567 62.100 0.060 0.000 1.035 440 T CB 0.080 68.976 68.868 0.047 0.000 0.932 440 T HN 0.195 nan 8.240 nan 0.000 0.469 441 F N 2.917 122.916 119.950 0.082 0.000 2.396 441 F HA 0.510 5.037 4.527 -0.001 0.000 0.343 441 F C 0.639 176.471 175.800 0.052 0.000 1.104 441 F CA -0.524 57.511 58.000 0.060 0.000 1.161 441 F CB 0.946 39.980 39.000 0.057 0.000 1.146 441 F HN 0.302 nan 8.300 nan 0.000 0.522 442 V N -0.640 119.383 119.914 0.182 0.000 3.040 442 V HA 0.764 4.883 4.120 -0.001 0.000 0.312 442 V C -0.163 175.997 176.094 0.110 0.000 1.115 442 V CA -0.950 61.420 62.300 0.117 0.000 0.998 442 V CB 1.283 33.140 31.823 0.057 0.000 1.042 442 V HN 0.792 nan 8.190 nan 0.000 0.433 443 T N -0.032 114.571 114.554 0.082 0.000 2.816 443 T HA 0.401 4.750 4.350 -0.001 0.000 0.282 443 T C 1.152 175.870 174.700 0.032 0.000 0.993 443 T CA -0.446 61.691 62.100 0.062 0.000 0.994 443 T CB 0.774 69.672 68.868 0.050 0.000 1.025 443 T HN 0.551 nan 8.240 nan 0.000 0.529 444 I N 1.208 121.789 120.570 0.019 0.000 2.179 444 I HA -0.018 4.152 4.170 -0.001 0.000 0.242 444 I C -0.597 175.504 176.117 -0.028 0.000 1.088 444 I CA 0.824 62.130 61.300 0.010 0.000 1.357 444 I CB -2.532 35.498 38.000 0.049 0.000 1.051 444 I HN 0.543 nan 8.210 nan 0.000 0.409 445 P HA -0.142 nan 4.420 nan 0.000 0.217 445 P C 1.529 178.810 177.300 -0.032 0.000 1.150 445 P CA 1.355 64.427 63.100 -0.047 0.000 0.832 445 P CB -0.012 31.666 31.700 -0.038 0.000 0.787 446 E N -1.036 119.157 120.200 -0.011 0.000 2.110 446 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 446 E C 1.986 178.582 176.600 -0.006 0.000 0.988 446 E CA 1.041 57.439 56.400 -0.002 0.000 0.804 446 E CB -0.494 29.216 29.700 0.015 0.000 0.745 446 E HN 0.232 nan 8.360 nan 0.000 0.458 447 M N 0.185 119.780 119.600 -0.008 0.000 2.132 447 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 447 M C 1.712 177.998 176.300 -0.023 0.000 1.065 447 M CA 1.533 56.828 55.300 -0.009 0.000 1.122 447 M CB 0.244 32.844 32.600 -0.001 0.000 1.365 447 M HN 0.092 nan 8.290 nan 0.000 0.411 448 L N -0.359 120.830 121.223 -0.056 0.000 2.388 448 L HA 0.038 4.377 4.340 -0.001 0.000 0.209 448 L C 1.230 178.054 176.870 -0.076 0.000 1.061 448 L CA 0.666 55.448 54.840 -0.096 0.000 0.834 448 L CB -0.735 41.178 42.059 -0.244 0.000 1.029 448 L HN 0.508 nan 8.230 nan 0.000 0.473 449 N N -0.686 117.973 118.700 -0.068 0.000 1.537 449 N HA -0.489 4.250 4.740 -0.001 0.000 0.143 449 N C 1.288 176.778 175.510 -0.033 0.000 0.407 449 N CA 2.591 55.616 53.050 -0.041 0.000 1.184 449 N CB -1.593 36.882 38.487 -0.019 0.000 1.383 449 N HN 0.103 nan 8.380 nan 0.000 0.425 450 T N -1.021 113.528 114.554 -0.008 0.000 2.759 450 T HA -0.080 4.269 4.350 -0.001 0.000 0.269 450 T C 1.754 176.468 174.700 0.022 0.000 1.042 450 T CA 2.012 64.117 62.100 0.009 0.000 1.140 450 T CB -0.315 68.567 68.868 0.023 0.000 0.864 450 T HN 0.430 nan 8.240 nan 0.000 0.455 451 R N -0.081 120.437 120.500 0.030 0.000 2.189 451 R HA 0.182 4.522 4.340 -0.001 0.000 0.223 451 R C 0.593 176.960 176.300 0.110 0.000 1.092 451 R CA 0.220 56.379 56.100 0.098 0.000 0.989 451 R CB -0.298 30.095 30.300 0.155 0.000 0.876 451 R HN 0.392 nan 8.270 nan 0.000 0.457 452 L N 2.152 123.348 121.223 -0.045 0.000 2.410 452 L HA 0.088 4.428 4.340 -0.001 0.000 0.273 452 L C 0.119 177.014 176.870 0.042 0.000 1.144 452 L CA 0.474 55.246 54.840 -0.113 0.000 0.863 452 L CB 0.422 42.360 42.059 -0.201 0.000 1.140 452 L HN -0.065 nan 8.230 nan 0.000 0.463 453 K N 2.558 123.054 120.400 0.159 0.000 2.508 453 K HA 0.550 4.870 4.320 -0.001 0.000 0.260 453 K C -0.744 175.893 176.600 0.061 0.000 0.949 453 K CA -0.786 55.558 56.287 0.096 0.000 0.834 453 K CB 2.088 34.658 32.500 0.118 0.000 1.365 453 K HN 0.528 nan 8.250 nan 0.000 0.437 454 A N 2.008 124.770 122.820 -0.096 0.000 2.565 454 A HA 0.146 4.466 4.320 -0.001 0.000 0.237 454 A C 0.239 177.643 177.584 -0.301 0.000 1.053 454 A CA 0.892 52.735 52.037 -0.325 0.000 0.755 454 A CB -0.502 18.106 19.000 -0.653 0.000 0.980 454 A HN 0.949 nan 8.150 nan 0.000 0.506 455 H N -1.139 118.088 119.070 0.261 0.000 4.291 455 H HA -0.106 4.449 4.556 -0.000 0.000 0.127 455 H C 0.062 175.534 175.328 0.240 0.000 0.703 455 H CA 1.342 57.553 56.048 0.272 0.000 1.250 455 H CB -1.523 28.312 29.762 0.121 0.000 0.705 455 H HN 0.791 nan 8.280 nan 0.000 0.553 456 E N 1.720 122.094 120.200 0.289 0.000 2.349 456 E HA 0.510 4.860 4.350 -0.001 0.000 0.262 456 E C 0.820 177.425 176.600 0.008 0.000 1.088 456 E CA -0.542 55.896 56.400 0.064 0.000 0.899 456 E CB 1.242 30.899 29.700 -0.072 0.000 1.044 456 E HN 0.225 nan 8.360 nan 0.000 0.420 457 L N 2.004 123.068 121.223 -0.265 0.000 2.322 457 L HA 0.368 4.708 4.340 -0.001 0.000 0.279 457 L C -0.848 175.630 176.870 -0.653 0.000 1.036 457 L CA -0.660 54.010 54.840 -0.283 0.000 0.807 457 L CB 0.618 42.557 42.059 -0.200 0.000 1.226 457 L HN 0.410 nan 8.230 nan 0.000 0.433 458 Y N 1.355 121.533 120.300 -0.204 0.000 2.406 458 Y HA 0.287 4.837 4.550 -0.000 0.000 0.340 458 Y C -0.383 175.316 175.900 -0.336 0.000 0.975 458 Y CA -0.564 57.454 58.100 -0.136 0.000 1.056 458 Y CB 1.396 39.830 38.460 -0.043 0.000 1.210 458 Y HN 0.371 nan 8.280 nan 0.000 0.448 459 Y N 0.094 120.437 120.300 0.070 0.000 2.498 459 Y HA 0.205 4.755 4.550 -0.001 0.000 0.259 459 Y C 0.964 176.888 175.900 0.040 0.000 1.086 459 Y CA 0.461 58.555 58.100 -0.010 0.000 1.287 459 Y CB 0.965 39.371 38.460 -0.089 0.000 1.146 459 Y HN 0.564 nan 8.280 nan 0.000 0.523 460 S N -1.597 114.231 115.700 0.214 0.000 2.757 460 S HA 0.278 4.748 4.470 -0.001 0.000 0.285 460 S C 0.491 175.168 174.600 0.129 0.000 1.196 460 S CA -0.929 57.357 58.200 0.143 0.000 0.856 460 S CB 1.697 64.963 63.200 0.111 0.000 1.212 460 S HN 0.078 nan 8.310 nan 0.000 0.516 461 R N 0.248 120.795 120.500 0.077 0.000 2.105 461 R HA -0.107 4.233 4.340 -0.001 0.000 0.239 461 R C 0.285 176.637 176.300 0.086 0.000 1.135 461 R CA 2.306 58.443 56.100 0.061 0.000 0.967 461 R CB -0.436 29.873 30.300 0.016 0.000 0.861 461 R HN 0.714 nan 8.270 nan 0.000 0.442 462 D N -0.814 119.633 120.400 0.079 0.000 2.454 462 D HA 0.069 4.709 4.640 -0.001 0.000 0.219 462 D C 0.169 176.530 176.300 0.101 0.000 1.081 462 D CA 0.333 54.381 54.000 0.080 0.000 0.867 462 D CB 0.491 41.313 40.800 0.037 0.000 1.054 462 D HN 0.161 nan 8.370 nan 0.000 0.500 463 E N 0.000 120.271 120.200 0.118 0.000 2.725 463 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 463 E CA 0.000 56.469 56.400 0.116 0.000 0.976 463 E CB 0.000 29.739 29.700 0.065 0.000 0.812 463 E HN 0.000 nan 8.360 nan 0.000 0.440