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 3fct_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLLESGAE LVKPGASVKL ScKASGYTFT SYWMHWVKQR PGRGLEWIGM DATA SEQUENCE IDPNSGGTKY NEKFKSKATL TVDKPSNTAY MQLSSLTSED SAVYYcTRRD DATA SEQUENCE MDYWGAGTTV TVSSASTKGP SVFPLAPSSK STSGGTAALG cLVKDYFPEP DATA SEQUENCE VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL GTQTYIcNVN DATA SEQUENCE HKPSNTKVDK KIVPKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.947 176.000 -0.088 0.000 1.003 1 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 V N 4.012 123.772 119.914 -0.256 0.000 2.529 2 V HA 0.130 4.250 4.120 0.000 0.000 0.292 2 V C -0.124 175.839 176.094 -0.219 0.000 1.028 2 V CA 0.653 62.712 62.300 -0.403 0.000 1.074 2 V CB 1.110 32.160 31.823 -1.288 0.000 0.958 2 V HN 0.691 nan 8.190 nan 0.000 0.481 3 Q N 5.130 124.884 119.800 -0.077 0.000 2.274 3 Q HA 0.543 4.883 4.340 0.000 0.000 0.268 3 Q C -1.347 174.662 176.000 0.015 0.000 1.015 3 Q CA -0.523 55.274 55.803 -0.010 0.000 0.775 3 Q CB 2.559 31.297 28.738 0.001 0.000 1.256 3 Q HN 0.627 nan 8.270 nan 0.000 0.442 4 L N 3.584 124.823 121.223 0.028 0.000 2.283 4 L HA 0.350 4.691 4.340 0.000 0.000 0.281 4 L C -0.846 176.032 176.870 0.013 0.000 1.033 4 L CA -0.810 54.040 54.840 0.017 0.000 0.848 4 L CB 0.621 42.683 42.059 0.005 0.000 1.226 4 L HN 0.371 nan 8.230 nan 0.000 0.429 5 L N 4.164 125.382 121.223 -0.009 0.000 2.313 5 L HA 0.311 4.651 4.340 0.000 0.000 0.282 5 L C -0.048 176.823 176.870 0.002 0.000 1.092 5 L CA 0.419 55.259 54.840 -0.000 0.000 0.831 5 L CB 0.676 42.725 42.059 -0.015 0.000 1.159 5 L HN 0.491 nan 8.230 nan 0.000 0.442 6 E N 2.434 122.655 120.200 0.036 0.000 2.212 6 E HA 0.428 4.778 4.350 0.000 0.000 0.268 6 E C -0.381 176.259 176.600 0.066 0.000 0.902 6 E CA -0.734 55.705 56.400 0.066 0.000 0.779 6 E CB 1.433 31.191 29.700 0.097 0.000 1.172 6 E HN 0.775 nan 8.360 nan 0.000 0.409 7 S N 0.951 116.701 115.700 0.082 0.000 2.572 7 S HA 0.142 4.612 4.470 0.000 0.000 0.262 7 S C 0.779 175.405 174.600 0.042 0.000 1.375 7 S CA -0.477 57.759 58.200 0.061 0.000 0.996 7 S CB 0.472 63.718 63.200 0.076 0.000 0.892 7 S HN 0.600 nan 8.310 nan 0.000 0.562 8 G N -0.303 108.507 108.800 0.018 0.000 2.634 8 G HA2 0.503 4.463 3.960 0.000 0.000 0.255 8 G HA3 0.503 4.463 3.960 0.000 0.000 0.255 8 G C 0.290 175.185 174.900 -0.008 0.000 1.205 8 G CA -0.518 44.580 45.100 -0.003 0.000 0.884 8 G HN 1.250 nan 8.290 nan 0.000 0.549 9 A N -0.067 122.737 122.820 -0.026 0.000 2.547 9 A HA 0.410 4.731 4.320 0.000 0.000 0.233 9 A C 0.364 177.923 177.584 -0.042 0.000 1.067 9 A CA 0.419 52.437 52.037 -0.031 0.000 0.763 9 A CB 0.175 19.143 19.000 -0.053 0.000 1.007 9 A HN 0.548 nan 8.150 nan 0.000 0.506 10 E N 0.074 120.255 120.200 -0.032 0.000 2.248 10 E HA 0.449 4.799 4.350 0.000 0.000 0.267 10 E C -1.544 175.033 176.600 -0.040 0.000 0.877 10 E CA -0.763 55.614 56.400 -0.037 0.000 0.759 10 E CB 2.011 31.693 29.700 -0.031 0.000 1.182 10 E HN 0.483 nan 8.360 nan 0.000 0.418 11 L N 3.013 124.211 121.223 -0.041 0.000 2.287 11 L HA 0.427 4.767 4.340 0.000 0.000 0.287 11 L C -1.339 175.532 176.870 0.003 0.000 1.022 11 L CA -0.664 54.158 54.840 -0.029 0.000 0.814 11 L CB 1.381 43.421 42.059 -0.031 0.000 1.217 11 L HN 0.222 nan 8.230 nan 0.000 0.420 12 V N 4.545 124.471 119.914 0.020 0.000 2.656 12 V HA 0.492 4.612 4.120 0.000 0.000 0.307 12 V C -0.086 176.037 176.094 0.047 0.000 1.051 12 V CA -1.038 61.276 62.300 0.022 0.000 0.893 12 V CB 1.764 33.589 31.823 0.003 0.000 0.999 12 V HN 0.650 nan 8.190 nan 0.000 0.426 13 K N 3.790 124.215 120.400 0.042 0.000 2.270 13 K HA 0.350 4.670 4.320 0.000 0.000 0.276 13 K C -2.579 174.045 176.600 0.039 0.000 1.023 13 K CA -1.467 54.849 56.287 0.049 0.000 0.955 13 K CB 0.580 33.103 32.500 0.038 0.000 0.975 13 K HN 0.391 nan 8.250 nan 0.000 0.471 14 P HA -0.105 nan 4.420 nan 0.000 0.262 14 P C 0.592 177.906 177.300 0.023 0.000 1.182 14 P CA 1.064 64.186 63.100 0.036 0.000 0.761 14 P CB 0.516 32.240 31.700 0.039 0.000 0.795 15 G N 1.663 110.474 108.800 0.017 0.000 2.241 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 15 G C 0.590 175.490 174.900 0.001 0.000 0.998 15 G CA 0.131 45.236 45.100 0.008 0.000 0.621 15 G HN 0.822 nan 8.290 nan 0.000 0.519 16 A N -0.294 122.526 122.820 0.001 0.000 2.445 16 A HA 0.898 5.219 4.320 0.000 0.000 0.270 16 A C 0.790 178.363 177.584 -0.019 0.000 1.495 16 A CA 1.073 53.104 52.037 -0.009 0.000 0.840 16 A CB 0.527 19.523 19.000 -0.006 0.000 1.472 16 A HN 1.181 nan 8.150 nan 0.000 0.541 17 S N -3.139 112.542 115.700 -0.031 0.000 2.697 17 S HA 0.689 5.159 4.470 0.000 0.000 0.289 17 S C -1.311 173.252 174.600 -0.061 0.000 1.149 17 S CA -0.270 57.901 58.200 -0.049 0.000 0.850 17 S CB 1.711 64.878 63.200 -0.055 0.000 1.151 17 S HN 1.423 nan 8.310 nan 0.000 0.491 18 V N 1.286 121.147 119.914 -0.089 0.000 3.048 18 V HA 0.715 4.835 4.120 0.000 0.000 0.303 18 V C -2.008 174.009 176.094 -0.128 0.000 1.214 18 V CA -0.671 61.570 62.300 -0.099 0.000 0.984 18 V CB 2.244 34.004 31.823 -0.104 0.000 1.054 18 V HN 0.766 nan 8.190 nan 0.000 0.430 19 K N 4.859 125.194 120.400 -0.109 0.000 2.449 19 K HA 0.685 5.005 4.320 0.000 0.000 0.257 19 K C -1.449 175.128 176.600 -0.037 0.000 0.989 19 K CA -0.351 55.870 56.287 -0.110 0.000 0.916 19 K CB 1.094 33.509 32.500 -0.142 0.000 1.136 19 K HN 0.536 nan 8.250 nan 0.000 0.439 20 L N 2.883 124.074 121.223 -0.055 0.000 2.312 20 L HA 0.474 4.815 4.340 0.000 0.000 0.281 20 L C 0.047 177.084 176.870 0.278 0.000 1.070 20 L CA 0.133 55.011 54.840 0.063 0.000 0.805 20 L CB 1.390 43.444 42.059 -0.007 0.000 1.174 20 L HN 0.777 nan 8.230 nan 0.000 0.434 21 S N 1.263 117.163 115.700 0.334 0.000 2.578 21 S HA 0.658 5.128 4.470 0.000 0.000 0.301 21 S C -0.524 174.193 174.600 0.195 0.000 1.091 21 S CA -0.791 57.575 58.200 0.277 0.000 1.032 21 S CB 1.722 65.070 63.200 0.247 0.000 1.064 21 S HN 0.716 nan 8.310 nan 0.000 0.508 22 c N 3.377 121.989 118.600 0.019 0.000 2.949 22 c HA 0.544 5.114 4.570 0.000 0.000 0.306 22 c C -0.430 173.553 174.090 -0.179 0.000 1.045 22 c CA -0.600 55.688 56.329 -0.069 0.000 1.414 22 c CB -0.757 41.634 42.510 -0.199 0.000 1.854 22 c HN 1.070 nan 8.230 nan 0.000 0.487 23 K N 3.964 124.259 120.400 -0.176 0.000 2.312 23 K HA 0.644 4.964 4.320 0.000 0.000 0.287 23 K C 0.185 176.667 176.600 -0.197 0.000 1.062 23 K CA 0.037 56.178 56.287 -0.243 0.000 0.934 23 K CB 0.938 33.327 32.500 -0.186 0.000 1.027 23 K HN 0.821 nan 8.250 nan 0.000 0.478 24 A N 3.105 125.746 122.820 -0.299 0.000 2.309 24 A HA 0.494 4.815 4.320 0.000 0.000 0.298 24 A C -0.717 176.755 177.584 -0.187 0.000 1.165 24 A CA -0.474 51.471 52.037 -0.153 0.000 0.821 24 A CB 0.714 19.651 19.000 -0.104 0.000 1.102 24 A HN 0.803 nan 8.150 nan 0.000 0.500 25 S N 0.419 116.095 115.700 -0.039 0.000 2.556 25 S HA 0.719 5.189 4.470 0.000 0.000 0.271 25 S C 0.306 174.950 174.600 0.072 0.000 1.135 25 S CA 0.080 58.253 58.200 -0.045 0.000 0.858 25 S CB 1.266 64.439 63.200 -0.045 0.000 1.114 25 S HN 2.590 nan 8.310 nan 0.000 0.468 26 G N 0.273 109.101 108.800 0.048 0.000 2.141 26 G HA2 -0.020 3.940 3.960 0.000 0.000 0.231 26 G HA3 -0.020 3.940 3.960 0.000 0.000 0.231 26 G C -0.309 174.722 174.900 0.218 0.000 0.984 26 G CA 0.828 45.983 45.100 0.091 0.000 0.660 26 G HN 2.288 nan 8.290 nan 0.000 0.525 27 Y N -2.850 117.440 120.300 -0.015 0.000 2.732 27 Y HA 0.601 5.149 4.550 -0.003 0.000 0.342 27 Y C -0.124 175.834 175.900 0.097 0.000 1.203 27 Y CA -1.006 57.119 58.100 0.043 0.000 1.092 27 Y CB 0.077 38.569 38.460 0.052 0.000 1.345 27 Y HN 0.282 nan 8.280 nan 0.000 0.458 28 T N 4.230 118.817 114.554 0.055 0.000 2.765 28 T HA 0.028 4.378 4.350 0.000 0.000 0.284 28 T C 0.648 175.249 174.700 -0.164 0.000 0.946 28 T CA 0.324 62.398 62.100 -0.044 0.000 1.185 28 T CB -0.214 68.665 68.868 0.019 0.000 0.887 28 T HN 0.602 nan 8.240 nan 0.000 0.532 29 F N 4.202 123.902 119.950 -0.418 0.000 2.051 29 F HA -0.129 4.400 4.527 0.003 0.000 0.296 29 F C 2.581 178.280 175.800 -0.168 0.000 1.122 29 F CA 1.974 59.733 58.000 -0.403 0.000 1.201 29 F CB -1.011 37.798 39.000 -0.319 0.000 0.978 29 F HN 0.587 nan 8.300 nan 0.000 0.472 30 T N -2.520 111.857 114.554 -0.295 0.000 3.440 30 T HA -0.062 4.288 4.350 0.000 0.000 0.260 30 T C 1.711 176.236 174.700 -0.293 0.000 1.188 30 T CA 0.863 62.732 62.100 -0.386 0.000 1.020 30 T CB -0.734 68.010 68.868 -0.207 0.000 0.963 30 T HN 0.270 nan 8.240 nan 0.000 0.556 31 S N -0.572 114.990 115.700 -0.231 0.000 2.524 31 S HA 0.350 4.820 4.470 0.000 0.000 0.215 31 S C -0.709 173.636 174.600 -0.424 0.000 0.986 31 S CA -0.672 57.356 58.200 -0.286 0.000 0.911 31 S CB -0.009 63.027 63.200 -0.272 0.000 0.805 31 S HN 0.613 nan 8.310 nan 0.000 0.501 32 Y N -0.372 119.973 120.300 0.075 0.000 2.534 32 Y HA 0.413 4.963 4.550 -0.000 0.000 0.345 32 Y C -0.422 175.550 175.900 0.119 0.000 1.031 32 Y CA -1.668 56.564 58.100 0.220 0.000 1.022 32 Y CB 0.606 39.210 38.460 0.240 0.000 1.292 32 Y HN 0.144 nan 8.280 nan 0.000 0.459 33 W N 3.338 124.658 121.300 0.034 0.000 2.158 33 W HA 0.291 4.951 4.660 -0.000 0.000 0.339 33 W C -0.240 176.143 176.519 -0.227 0.000 1.294 33 W CA -0.206 57.061 57.345 -0.130 0.000 1.231 33 W CB 1.159 30.522 29.460 -0.162 0.000 1.143 33 W HN 0.402 nan 8.180 nan 0.000 0.571 34 M N 2.841 122.371 119.600 -0.117 0.000 2.383 34 M HA 0.304 4.784 4.480 0.000 0.000 0.325 34 M C -0.596 175.560 176.300 -0.240 0.000 1.092 34 M CA -0.197 54.996 55.300 -0.177 0.000 0.961 34 M CB 1.142 33.702 32.600 -0.066 0.000 1.672 34 M HN 0.272 nan 8.290 nan 0.000 0.438 35 H N 1.870 120.899 119.070 -0.069 0.000 2.693 35 H HA 0.545 5.101 4.556 -0.000 0.000 0.348 35 H C -1.495 173.683 175.328 -0.251 0.000 1.222 35 H CA -0.247 55.806 56.048 0.008 0.000 1.270 35 H CB 1.147 30.975 29.762 0.111 0.000 1.798 35 H HN 0.749 nan 8.280 nan 0.000 0.592 36 W N 0.142 121.462 121.300 0.034 0.000 3.097 36 W HA 0.461 5.122 4.660 0.001 0.000 0.335 36 W C -1.113 175.384 176.519 -0.035 0.000 1.114 36 W CA -0.420 56.922 57.345 -0.005 0.000 1.231 36 W CB 1.530 30.959 29.460 -0.053 0.000 1.388 36 W HN 0.136 nan 8.180 nan 0.000 0.485 37 V N 3.006 123.101 119.914 0.301 0.000 2.680 37 V HA 0.509 4.630 4.120 0.000 0.000 0.309 37 V C -0.406 175.809 176.094 0.202 0.000 1.052 37 V CA -1.513 60.937 62.300 0.250 0.000 0.908 37 V CB 1.921 33.978 31.823 0.390 0.000 1.001 37 V HN 0.401 nan 8.190 nan 0.000 0.431 38 K N 3.428 123.834 120.400 0.010 0.000 2.206 38 K HA 0.618 4.939 4.320 0.000 0.000 0.264 38 K C -0.906 175.651 176.600 -0.071 0.000 0.967 38 K CA -0.524 55.616 56.287 -0.245 0.000 0.844 38 K CB 1.619 33.939 32.500 -0.300 0.000 1.099 38 K HN 0.801 nan 8.250 nan 0.000 0.441 39 Q N 4.380 124.104 119.800 -0.126 0.000 2.304 39 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 39 Q C -1.385 174.591 176.000 -0.040 0.000 1.035 39 Q CA -0.781 55.023 55.803 0.002 0.000 0.781 39 Q CB 1.593 30.416 28.738 0.142 0.000 1.261 39 Q HN 0.600 nan 8.270 nan 0.000 0.444 40 R N 3.399 123.902 120.500 0.005 0.000 2.732 40 R HA 0.534 4.874 4.340 0.000 0.000 0.278 40 R C -2.502 173.818 176.300 0.033 0.000 0.976 40 R CA -2.098 54.011 56.100 0.015 0.000 0.963 40 R CB 1.440 31.758 30.300 0.030 0.000 1.150 40 R HN 0.487 nan 8.270 nan 0.000 0.478 41 P HA -0.037 nan 4.420 nan 0.000 0.264 41 P C 0.049 177.373 177.300 0.040 0.000 1.183 41 P CA 0.736 63.860 63.100 0.040 0.000 0.763 41 P CB 0.461 32.189 31.700 0.047 0.000 0.807 42 G N 1.520 110.342 108.800 0.036 0.000 2.395 42 G HA2 -0.263 3.697 3.960 0.000 0.000 0.300 42 G HA3 -0.263 3.697 3.960 0.000 0.000 0.300 42 G C 0.096 175.018 174.900 0.036 0.000 0.998 42 G CA 0.320 45.440 45.100 0.033 0.000 1.046 42 G HN 0.684 nan 8.290 nan 0.000 0.513 43 R N -0.839 119.684 120.500 0.039 0.000 2.740 43 R HA 0.682 5.022 4.340 0.000 0.000 0.273 43 R C 0.897 177.227 176.300 0.050 0.000 0.998 43 R CA 0.244 56.371 56.100 0.046 0.000 0.900 43 R CB 0.704 31.035 30.300 0.050 0.000 1.223 43 R HN 0.604 nan 8.270 nan 0.000 0.466 44 G N 2.048 110.882 108.800 0.058 0.000 2.683 44 G HA2 0.246 4.206 3.960 0.000 0.000 0.260 44 G HA3 0.246 4.206 3.960 0.000 0.000 0.260 44 G C -0.795 174.156 174.900 0.085 0.000 1.238 44 G CA -0.505 44.633 45.100 0.063 0.000 0.934 44 G HN 0.328 nan 8.290 nan 0.000 0.534 45 L N -0.082 121.199 121.223 0.096 0.000 2.379 45 L HA 0.474 4.814 4.340 0.000 0.000 0.269 45 L C 0.245 177.213 176.870 0.164 0.000 1.084 45 L CA -0.034 54.885 54.840 0.133 0.000 0.802 45 L CB 1.250 43.393 42.059 0.140 0.000 1.175 45 L HN 0.593 nan 8.230 nan 0.000 0.448 46 E N 1.456 121.765 120.200 0.182 0.000 2.246 46 E HA 0.136 4.486 4.350 0.000 0.000 0.266 46 E C -1.567 175.130 176.600 0.162 0.000 0.880 46 E CA -0.612 55.916 56.400 0.212 0.000 0.762 46 E CB 2.284 32.156 29.700 0.286 0.000 1.180 46 E HN 0.457 nan 8.360 nan 0.000 0.416 47 W N 5.420 126.733 121.300 0.022 0.000 2.311 47 W HA 0.274 4.934 4.660 -0.001 0.000 0.310 47 W C -0.069 176.371 176.519 -0.132 0.000 1.274 47 W CA -0.160 57.168 57.345 -0.027 0.000 1.215 47 W CB 0.407 29.862 29.460 -0.008 0.000 1.227 47 W HN 0.645 nan 8.180 nan 0.000 0.523 48 I N 5.016 125.101 120.570 -0.808 0.000 2.585 48 I HA 0.307 4.478 4.170 0.000 0.000 0.254 48 I C 1.382 176.866 176.117 -1.056 0.000 1.129 48 I CA 0.906 61.623 61.300 -0.971 0.000 1.455 48 I CB -0.504 37.070 38.000 -0.709 0.000 1.111 48 I HN 0.606 nan 8.210 nan 0.000 0.433 49 G N 1.191 108.995 108.800 -1.660 0.000 2.352 49 G HA2 0.323 4.283 3.960 0.000 0.000 0.302 49 G HA3 0.323 4.283 3.960 0.000 0.000 0.302 49 G C -1.070 173.476 174.900 -0.590 0.000 1.370 49 G CA -0.554 43.648 45.100 -1.497 0.000 0.918 49 G HN 0.054 nan 8.290 nan 0.000 0.610 50 M N -0.670 118.909 119.600 -0.034 0.000 2.755 50 M HA 0.946 5.426 4.480 0.000 0.000 0.298 50 M C -1.001 175.319 176.300 0.034 0.000 1.251 50 M CA -1.172 54.253 55.300 0.208 0.000 0.817 50 M CB 2.741 35.670 32.600 0.548 0.000 1.760 50 M HN 0.829 nan 8.290 nan 0.000 0.473 51 I N 0.459 121.029 120.570 0.001 0.000 2.802 51 I HA 0.339 4.509 4.170 0.000 0.000 0.298 51 I C -1.727 174.156 176.117 -0.390 0.000 1.176 51 I CA -0.441 60.785 61.300 -0.124 0.000 1.025 51 I CB 2.407 40.369 38.000 -0.064 0.000 1.243 51 I HN 0.844 nan 8.210 nan 0.000 0.424 52 D N 8.012 128.077 120.400 -0.558 0.000 2.411 52 D HA 0.304 4.945 4.640 0.000 0.000 0.225 52 D C -2.009 173.923 176.300 -0.613 0.000 1.156 52 D CA -1.970 51.449 54.000 -0.968 0.000 0.874 52 D CB 1.761 41.989 40.800 -0.954 0.000 1.034 52 D HN 0.243 nan 8.370 nan 0.000 0.502 53 P HA -0.080 nan 4.420 nan 0.000 0.229 53 P C 0.790 177.804 177.300 -0.477 0.000 1.150 53 P CA 0.581 63.295 63.100 -0.645 0.000 0.765 53 P CB 0.344 31.198 31.700 -1.409 0.000 0.783 54 N N -1.792 116.635 118.700 -0.455 0.000 2.591 54 N HA -0.017 4.724 4.740 0.000 0.000 0.200 54 N C 1.631 177.013 175.510 -0.213 0.000 1.040 54 N CA 0.854 53.723 53.050 -0.301 0.000 0.911 54 N CB -0.179 38.127 38.487 -0.301 0.000 1.259 54 N HN -0.099 nan 8.380 nan 0.000 0.438 55 S N -1.039 114.512 115.700 -0.247 0.000 2.425 55 S HA 0.199 4.669 4.470 0.000 0.000 0.225 55 S C 1.228 175.759 174.600 -0.115 0.000 1.024 55 S CA 1.621 59.731 58.200 -0.151 0.000 0.951 55 S CB -0.272 62.848 63.200 -0.133 0.000 0.796 55 S HN 0.677 nan 8.310 nan 0.000 0.498 56 G N -0.071 108.638 108.800 -0.151 0.000 2.213 56 G HA2 -0.134 3.826 3.960 0.000 0.000 0.226 56 G HA3 -0.134 3.826 3.960 0.000 0.000 0.226 56 G C 0.498 175.361 174.900 -0.062 0.000 0.992 56 G CA 0.050 45.099 45.100 -0.085 0.000 0.632 56 G HN 1.010 nan 8.290 nan 0.000 0.511 57 G N -0.119 108.634 108.800 -0.079 0.000 2.391 57 G HA2 0.492 4.452 3.960 0.000 0.000 0.234 57 G HA3 0.492 4.452 3.960 0.000 0.000 0.234 57 G C 0.025 174.922 174.900 -0.005 0.000 1.284 57 G CA 1.480 46.574 45.100 -0.011 0.000 0.873 57 G HN 1.097 nan 8.290 nan 0.000 0.549 58 T N 0.497 115.101 114.554 0.083 0.000 2.933 58 T HA 0.591 4.941 4.350 0.000 0.000 0.305 58 T C -0.796 174.001 174.700 0.162 0.000 1.092 58 T CA -0.843 61.302 62.100 0.075 0.000 1.008 58 T CB 1.448 70.386 68.868 0.116 0.000 1.102 58 T HN 0.708 nan 8.240 nan 0.000 0.469 59 K N 3.022 123.466 120.400 0.073 0.000 2.427 59 K HA 0.653 4.973 4.320 0.000 0.000 0.252 59 K C -1.806 174.778 176.600 -0.028 0.000 0.931 59 K CA -0.638 55.776 56.287 0.211 0.000 0.793 59 K CB 1.314 34.016 32.500 0.338 0.000 1.211 59 K HN 0.543 nan 8.250 nan 0.000 0.426 60 Y N 0.679 121.045 120.300 0.109 0.000 2.562 60 Y HA 0.301 4.852 4.550 0.001 0.000 0.343 60 Y C 0.189 176.124 175.900 0.058 0.000 1.025 60 Y CA -1.184 56.900 58.100 -0.028 0.000 1.082 60 Y CB 1.426 39.893 38.460 0.012 0.000 1.264 60 Y HN 0.553 nan 8.280 nan 0.000 0.478 61 N N 1.949 120.700 118.700 0.084 0.000 2.401 61 N HA -0.027 4.714 4.740 0.000 0.000 0.255 61 N C 0.868 176.585 175.510 0.346 0.000 1.110 61 N CA 0.248 53.489 53.050 0.318 0.000 0.949 61 N CB 0.924 39.605 38.487 0.324 0.000 1.110 61 N HN 0.802 nan 8.380 nan 0.000 0.490 62 E N 3.406 123.778 120.200 0.286 0.000 2.312 62 E HA -0.264 4.086 4.350 0.000 0.000 0.209 62 E C 1.246 177.925 176.600 0.133 0.000 1.047 62 E CA 1.611 58.124 56.400 0.189 0.000 0.840 62 E CB 0.140 29.929 29.700 0.148 0.000 0.738 62 E HN 0.647 nan 8.360 nan 0.000 0.478 63 K N -1.440 119.045 120.400 0.141 0.000 2.305 63 K HA -0.035 4.286 4.320 0.000 0.000 0.199 63 K C 0.423 176.907 176.600 -0.193 0.000 1.047 63 K CA 0.692 56.943 56.287 -0.061 0.000 0.976 63 K CB 0.073 32.469 32.500 -0.172 0.000 0.765 63 K HN 0.153 nan 8.250 nan 0.000 0.474 64 F N 0.180 120.174 119.950 0.074 0.000 2.647 64 F HA 0.215 4.743 4.527 0.001 0.000 0.300 64 F C 1.449 177.287 175.800 0.063 0.000 1.106 64 F CA -0.259 57.783 58.000 0.070 0.000 1.313 64 F CB 0.502 39.547 39.000 0.075 0.000 1.007 64 F HN -0.174 nan 8.300 nan 0.000 0.536 65 K N 0.516 121.012 120.400 0.160 0.000 2.209 65 K HA -0.067 4.254 4.320 0.000 0.000 0.204 65 K C 1.746 178.294 176.600 -0.086 0.000 1.048 65 K CA 1.442 57.718 56.287 -0.018 0.000 0.940 65 K CB -0.225 32.254 32.500 -0.035 0.000 0.729 65 K HN 0.063 nan 8.250 nan 0.000 0.451 66 S N -0.585 115.100 115.700 -0.024 0.000 2.503 66 S HA 0.078 4.548 4.470 0.000 0.000 0.217 66 S C 1.537 176.130 174.600 -0.013 0.000 0.999 66 S CA 0.424 58.602 58.200 -0.037 0.000 0.914 66 S CB 0.182 63.363 63.200 -0.032 0.000 0.782 66 S HN 0.342 nan 8.310 nan 0.000 0.520 67 K N 1.004 121.426 120.400 0.036 0.000 2.365 67 K HA 0.384 4.705 4.320 0.000 0.000 0.195 67 K C 0.369 177.004 176.600 0.058 0.000 1.079 67 K CA 0.184 56.501 56.287 0.051 0.000 0.979 67 K CB 0.351 32.902 32.500 0.085 0.000 0.929 67 K HN 0.228 nan 8.250 nan 0.000 0.523 68 A N 0.558 123.444 122.820 0.110 0.000 2.312 68 A HA 0.568 4.889 4.320 0.000 0.000 0.328 68 A C -0.939 176.713 177.584 0.112 0.000 1.158 68 A CA -0.425 51.665 52.037 0.088 0.000 0.821 68 A CB 1.440 20.523 19.000 0.139 0.000 1.170 68 A HN 0.152 nan 8.150 nan 0.000 0.490 69 T N 2.695 117.282 114.554 0.055 0.000 3.050 69 T HA 0.435 4.785 4.350 0.000 0.000 0.310 69 T C -0.676 174.048 174.700 0.040 0.000 0.978 69 T CA -0.204 61.959 62.100 0.105 0.000 1.013 69 T CB 0.373 69.244 68.868 0.005 0.000 1.000 69 T HN 0.491 nan 8.240 nan 0.000 0.447 70 L N 3.780 125.078 121.223 0.125 0.000 2.325 70 L HA 0.818 5.158 4.340 0.000 0.000 0.279 70 L C 0.806 177.717 176.870 0.069 0.000 1.054 70 L CA -0.607 54.227 54.840 -0.011 0.000 0.804 70 L CB 1.388 43.375 42.059 -0.120 0.000 1.200 70 L HN 0.798 nan 8.230 nan 0.000 0.436 71 T N -0.347 114.268 114.554 0.100 0.000 2.731 71 T HA 0.776 5.126 4.350 0.000 0.000 0.300 71 T C -0.547 174.276 174.700 0.205 0.000 1.283 71 T CA -0.585 61.597 62.100 0.137 0.000 1.005 71 T CB 1.844 70.793 68.868 0.136 0.000 1.420 71 T HN 0.533 nan 8.240 nan 0.000 0.503 72 V N -2.568 117.467 119.914 0.202 0.000 3.112 72 V HA 0.907 5.027 4.120 0.000 0.000 0.310 72 V C -1.979 174.249 176.094 0.223 0.000 1.364 72 V CA -0.712 61.731 62.300 0.238 0.000 1.058 72 V CB 1.968 33.951 31.823 0.265 0.000 1.079 72 V HN 1.242 nan 8.190 nan 0.000 0.463 73 D N -0.394 120.126 120.400 0.201 0.000 2.362 73 D HA 0.293 4.934 4.640 0.000 0.000 0.232 73 D C 0.231 176.587 176.300 0.094 0.000 1.329 73 D CA -0.406 53.676 54.000 0.137 0.000 0.944 73 D CB 1.951 42.843 40.800 0.152 0.000 1.471 73 D HN 0.567 nan 8.370 nan 0.000 0.533 74 K N 1.939 122.424 120.400 0.142 0.000 2.059 74 K HA -0.099 4.221 4.320 0.000 0.000 0.212 74 K C -1.084 175.532 176.600 0.027 0.000 1.050 74 K CA 1.917 58.288 56.287 0.139 0.000 0.927 74 K CB -0.924 31.636 32.500 0.100 0.000 0.714 74 K HN 0.359 nan 8.250 nan 0.000 0.447 75 P HA -0.185 nan 4.420 nan 0.000 0.217 75 P C 0.702 177.970 177.300 -0.054 0.000 1.148 75 P CA 1.820 64.911 63.100 -0.015 0.000 0.834 75 P CB 0.064 31.764 31.700 -0.001 0.000 0.783 76 S N -3.679 111.970 115.700 -0.085 0.000 2.559 76 S HA 0.167 4.637 4.470 0.000 0.000 0.226 76 S C 0.650 175.055 174.600 -0.325 0.000 1.000 76 S CA -0.179 57.932 58.200 -0.148 0.000 0.948 76 S CB -1.122 62.023 63.200 -0.091 0.000 0.870 76 S HN 0.122 nan 8.310 nan 0.000 0.497 77 N N 0.806 119.238 118.700 -0.447 0.000 2.678 77 N HA -0.144 4.596 4.740 0.000 0.000 0.250 77 N C -0.900 173.723 175.510 -1.479 0.000 1.136 77 N CA 1.074 53.431 53.050 -1.154 0.000 0.757 77 N CB -1.508 36.513 38.487 -0.777 0.000 1.135 77 N HN 0.431 nan 8.380 nan 0.000 0.565 78 T N 0.328 114.416 114.554 -0.776 0.000 2.845 78 T HA 0.612 4.962 4.350 0.000 0.000 0.288 78 T C 0.396 174.783 174.700 -0.521 0.000 0.980 78 T CA -0.270 61.450 62.100 -0.634 0.000 1.071 78 T CB 1.693 70.244 68.868 -0.528 0.000 0.941 78 T HN 0.299 nan 8.240 nan 0.000 0.487 79 A N 2.899 125.510 122.820 -0.348 0.000 2.306 79 A HA 0.806 5.126 4.320 0.000 0.000 0.330 79 A C -1.454 176.044 177.584 -0.143 0.000 1.146 79 A CA -0.590 51.444 52.037 -0.006 0.000 0.827 79 A CB 0.595 19.762 19.000 0.278 0.000 1.178 79 A HN 0.789 nan 8.150 nan 0.000 0.490 80 Y N -0.302 120.171 120.300 0.288 0.000 2.492 80 Y HA 0.587 5.138 4.550 0.001 0.000 0.346 80 Y C -0.119 175.666 175.900 -0.192 0.000 0.997 80 Y CA -0.621 57.541 58.100 0.104 0.000 1.025 80 Y CB 2.353 40.823 38.460 0.017 0.000 1.263 80 Y HN 0.751 nan 8.280 nan 0.000 0.454 81 M N 3.956 123.327 119.600 -0.382 0.000 2.142 81 M HA 0.479 4.959 4.480 0.000 0.000 0.299 81 M C -1.740 174.299 176.300 -0.435 0.000 0.960 81 M CA -0.411 54.418 55.300 -0.785 0.000 0.920 81 M CB 1.654 33.099 32.600 -1.925 0.000 1.541 81 M HN 0.786 nan 8.290 nan 0.000 0.429 82 Q N 4.709 124.343 119.800 -0.277 0.000 2.282 82 Q HA 0.688 5.029 4.340 0.000 0.000 0.260 82 Q C -2.018 173.875 176.000 -0.179 0.000 0.964 82 Q CA -0.738 54.947 55.803 -0.197 0.000 0.880 82 Q CB 1.767 30.427 28.738 -0.132 0.000 1.286 82 Q HN 0.891 nan 8.270 nan 0.000 0.445 83 L N 2.288 123.409 121.223 -0.169 0.000 2.346 83 L HA 0.590 4.930 4.340 0.000 0.000 0.274 83 L C -0.326 176.498 176.870 -0.076 0.000 1.007 83 L CA -0.709 54.060 54.840 -0.119 0.000 0.818 83 L CB 2.117 44.076 42.059 -0.167 0.000 1.284 83 L HN 0.760 nan 8.230 nan 0.000 0.424 84 S N -0.664 115.012 115.700 -0.040 0.000 2.726 84 S HA 0.426 4.896 4.470 0.000 0.000 0.308 84 S C 0.210 174.802 174.600 -0.014 0.000 1.115 84 S CA -0.789 57.392 58.200 -0.031 0.000 0.965 84 S CB 1.592 64.773 63.200 -0.031 0.000 1.145 84 S HN 0.550 nan 8.310 nan 0.000 0.532 85 S N 0.378 116.071 115.700 -0.012 0.000 3.294 85 S HA -0.141 4.330 4.470 0.000 0.000 0.361 85 S C 0.311 174.916 174.600 0.009 0.000 0.935 85 S CA 0.211 58.410 58.200 -0.002 0.000 1.263 85 S CB -1.925 61.273 63.200 -0.003 0.000 0.891 85 S HN 0.550 nan 8.310 nan 0.000 0.487 86 L N 1.275 122.504 121.223 0.010 0.000 2.514 86 L HA 0.223 4.563 4.340 0.000 0.000 0.280 86 L C 1.175 178.067 176.870 0.037 0.000 1.223 86 L CA 0.426 55.282 54.840 0.027 0.000 0.864 86 L CB 0.172 42.243 42.059 0.020 0.000 1.118 86 L HN 0.534 nan 8.230 nan 0.000 0.494 87 T N -2.773 111.813 114.554 0.053 0.000 2.865 87 T HA 0.233 4.584 4.350 0.000 0.000 0.294 87 T C 0.845 175.588 174.700 0.073 0.000 1.119 87 T CA -0.181 61.951 62.100 0.054 0.000 1.007 87 T CB 1.540 70.433 68.868 0.042 0.000 1.225 87 T HN 0.566 nan 8.240 nan 0.000 0.515 88 S N -0.636 115.108 115.700 0.073 0.000 2.488 88 S HA -0.173 4.298 4.470 0.000 0.000 0.246 88 S C 1.486 176.140 174.600 0.090 0.000 0.992 88 S CA 1.504 59.756 58.200 0.088 0.000 0.963 88 S CB -0.762 62.487 63.200 0.081 0.000 0.754 88 S HN 0.839 nan 8.310 nan 0.000 0.519 89 E N 1.120 121.369 120.200 0.081 0.000 2.216 89 E HA -0.093 4.257 4.350 0.000 0.000 0.192 89 E C 0.864 177.536 176.600 0.120 0.000 0.988 89 E CA 1.068 57.517 56.400 0.081 0.000 0.834 89 E CB 0.001 29.735 29.700 0.056 0.000 0.772 89 E HN 0.555 nan 8.360 nan 0.000 0.479 90 D N 0.194 120.682 120.400 0.147 0.000 2.355 90 D HA 0.004 4.644 4.640 0.000 0.000 0.218 90 D C 0.010 176.478 176.300 0.279 0.000 1.004 90 D CA 0.236 54.381 54.000 0.241 0.000 0.880 90 D CB 0.233 41.156 40.800 0.206 0.000 0.911 90 D HN -0.052 nan 8.370 nan 0.000 0.528 91 S N 0.563 116.373 115.700 0.184 0.000 2.525 91 S HA 0.418 4.888 4.470 0.000 0.000 0.285 91 S C 0.374 175.061 174.600 0.145 0.000 1.283 91 S CA -0.107 58.196 58.200 0.171 0.000 1.072 91 S CB 0.889 64.167 63.200 0.130 0.000 0.867 91 S HN 0.401 nan 8.310 nan 0.000 0.492 92 A N 3.155 126.067 122.820 0.153 0.000 2.343 92 A HA 0.531 4.851 4.320 0.000 0.000 0.296 92 A C -1.639 175.946 177.584 0.002 0.000 1.020 92 A CA -0.727 51.311 52.037 0.001 0.000 0.579 92 A CB 0.477 19.361 19.000 -0.193 0.000 1.441 92 A HN 0.541 nan 8.150 nan 0.000 0.552 93 V N 1.157 120.982 119.914 -0.148 0.000 2.370 93 V HA 0.530 4.650 4.120 0.000 0.000 0.283 93 V C -1.250 174.653 176.094 -0.319 0.000 1.023 93 V CA -0.172 62.023 62.300 -0.175 0.000 0.857 93 V CB 0.645 32.308 31.823 -0.266 0.000 0.985 93 V HN 0.638 nan 8.190 nan 0.000 0.443 94 Y N 4.414 124.633 120.300 -0.134 0.000 2.361 94 Y HA 0.672 5.222 4.550 -0.001 0.000 0.332 94 Y C -0.326 175.565 175.900 -0.015 0.000 1.101 94 Y CA -0.643 57.469 58.100 0.019 0.000 1.137 94 Y CB 1.373 39.929 38.460 0.159 0.000 1.207 94 Y HN 0.521 nan 8.280 nan 0.000 0.463 95 Y N 0.813 121.324 120.300 0.351 0.000 2.536 95 Y HA 0.589 5.138 4.550 -0.002 0.000 0.347 95 Y C -0.261 175.601 175.900 -0.063 0.000 1.000 95 Y CA -1.602 56.621 58.100 0.206 0.000 1.051 95 Y CB 1.618 40.278 38.460 0.333 0.000 1.259 95 Y HN 0.723 nan 8.280 nan 0.000 0.468 96 c N -0.276 118.198 118.600 -0.210 0.000 2.417 96 c HA 0.980 5.550 4.570 0.000 0.000 0.324 96 c C -0.438 173.359 174.090 -0.488 0.000 1.240 96 c CA -0.487 55.377 56.329 -0.775 0.000 1.632 96 c CB 0.575 42.348 42.510 -1.228 0.000 2.241 96 c HN 0.842 nan 8.230 nan 0.000 0.499 97 T N 2.390 116.614 114.554 -0.549 0.000 2.909 97 T HA 0.498 4.848 4.350 0.000 0.000 0.299 97 T C -0.209 174.293 174.700 -0.330 0.000 1.073 97 T CA -0.600 61.114 62.100 -0.643 0.000 0.999 97 T CB 1.315 69.404 68.868 -1.299 0.000 1.098 97 T HN 0.767 nan 8.240 nan 0.000 0.477 98 R N 1.035 121.377 120.500 -0.264 0.000 2.827 98 R HA 0.172 4.512 4.340 0.000 0.000 0.269 98 R C 1.915 178.187 176.300 -0.046 0.000 1.048 98 R CA -0.233 55.781 56.100 -0.144 0.000 1.173 98 R CB 0.336 30.512 30.300 -0.207 0.000 1.070 98 R HN 0.690 nan 8.270 nan 0.000 0.498 99 R N 0.895 121.396 120.500 0.003 0.000 2.159 99 R HA -0.224 4.117 4.340 0.000 0.000 0.249 99 R C 0.561 176.982 176.300 0.202 0.000 1.136 99 R CA 2.448 58.617 56.100 0.116 0.000 0.951 99 R CB -0.047 30.401 30.300 0.245 0.000 0.876 99 R HN 0.578 nan 8.270 nan 0.000 0.440 100 D N -0.536 119.883 120.400 0.031 0.000 2.350 100 D HA 0.038 4.679 4.640 0.000 0.000 0.213 100 D C 0.347 176.617 176.300 -0.050 0.000 1.031 100 D CA 0.413 54.404 54.000 -0.015 0.000 0.861 100 D CB 0.312 41.079 40.800 -0.055 0.000 0.926 100 D HN 0.296 nan 8.370 nan 0.000 0.520 101 M N 1.384 120.932 119.600 -0.087 0.000 2.417 101 M HA -0.155 4.326 4.480 0.000 0.000 0.205 101 M C -0.302 175.990 176.300 -0.014 0.000 0.452 101 M CA 0.452 55.660 55.300 -0.153 0.000 0.512 101 M CB -0.965 31.602 32.600 -0.055 0.000 1.774 101 M HN 0.090 nan 8.290 nan 0.000 0.874 102 D N -0.868 119.421 120.400 -0.186 0.000 2.379 102 D HA 0.113 4.753 4.640 0.000 0.000 0.208 102 D C -0.158 175.763 176.300 -0.631 0.000 1.065 102 D CA 0.680 54.457 54.000 -0.372 0.000 0.848 102 D CB 0.250 40.730 40.800 -0.533 0.000 0.949 102 D HN 0.515 nan 8.370 nan 0.000 0.509 103 Y N -0.466 119.801 120.300 -0.055 0.000 2.386 103 Y HA 0.436 4.987 4.550 0.001 0.000 0.334 103 Y C -0.966 174.873 175.900 -0.101 0.000 1.002 103 Y CA -1.227 56.848 58.100 -0.041 0.000 1.068 103 Y CB 1.305 39.650 38.460 -0.192 0.000 1.203 103 Y HN -0.217 nan 8.280 nan 0.000 0.443 104 W N 1.083 122.389 121.300 0.010 0.000 2.761 104 W HA 0.717 5.375 4.660 -0.003 0.000 0.340 104 W C 0.379 176.900 176.519 0.002 0.000 1.072 104 W CA -1.227 56.089 57.345 -0.049 0.000 1.215 104 W CB 1.700 31.055 29.460 -0.176 0.000 1.420 104 W HN 0.710 nan 8.180 nan 0.000 0.519 105 G N 0.360 109.295 108.800 0.224 0.000 2.599 105 G HA2 0.429 4.389 3.960 0.000 0.000 0.264 105 G HA3 0.429 4.389 3.960 0.000 0.000 0.264 105 G C 0.718 175.805 174.900 0.313 0.000 1.200 105 G CA -0.018 45.199 45.100 0.194 0.000 0.896 105 G HN 0.716 nan 8.290 nan 0.000 0.536 106 A N -0.705 122.256 122.820 0.234 0.000 1.969 106 A HA 0.496 4.816 4.320 0.000 0.000 0.218 106 A C 1.525 179.316 177.584 0.345 0.000 1.169 106 A CA 1.748 53.931 52.037 0.243 0.000 0.635 106 A CB -0.801 18.281 19.000 0.136 0.000 0.810 106 A HN 2.569 nan 8.150 nan 0.000 0.445 107 G N -2.923 106.035 108.800 0.262 0.000 2.674 107 G HA2 0.195 4.155 3.960 0.000 0.000 0.686 107 G HA3 0.195 4.155 3.960 0.000 0.000 0.686 107 G C -0.561 174.334 174.900 -0.009 0.000 1.195 107 G CA -0.333 44.770 45.100 0.005 0.000 0.776 107 G HN 0.562 nan 8.290 nan 0.000 0.654 108 T N 2.218 116.768 114.554 -0.006 0.000 2.815 108 T HA 0.612 4.962 4.350 0.000 0.000 0.289 108 T C 0.446 175.175 174.700 0.049 0.000 1.000 108 T CA -0.091 62.037 62.100 0.046 0.000 0.958 108 T CB 1.177 70.108 68.868 0.105 0.000 0.944 108 T HN 0.759 nan 8.240 nan 0.000 0.442 109 T N 3.530 118.093 114.554 0.015 0.000 2.779 109 T HA 0.356 4.707 4.350 0.000 0.000 0.296 109 T C 0.186 174.917 174.700 0.052 0.000 0.938 109 T CA -0.384 61.730 62.100 0.024 0.000 1.119 109 T CB 0.385 69.245 68.868 -0.014 0.000 0.891 109 T HN 0.289 nan 8.240 nan 0.000 0.526 110 V N 4.774 124.761 119.914 0.121 0.000 2.384 110 V HA 0.574 4.694 4.120 0.000 0.000 0.287 110 V C 0.518 176.670 176.094 0.097 0.000 1.020 110 V CA -0.896 61.467 62.300 0.105 0.000 0.850 110 V CB 1.549 33.460 31.823 0.147 0.000 0.987 110 V HN 1.069 nan 8.190 nan 0.000 0.436 111 T N 2.051 116.629 114.554 0.041 0.000 2.824 111 T HA 0.737 5.087 4.350 0.000 0.000 0.282 111 T C -0.797 173.941 174.700 0.064 0.000 0.993 111 T CA -0.687 61.440 62.100 0.046 0.000 0.967 111 T CB 1.621 70.469 68.868 -0.034 0.000 0.960 111 T HN 0.254 nan 8.240 nan 0.000 0.441 112 V N 3.250 123.226 119.914 0.103 0.000 2.347 112 V HA 0.786 4.906 4.120 0.000 0.000 0.280 112 V C 0.199 176.379 176.094 0.143 0.000 1.021 112 V CA -0.405 61.957 62.300 0.103 0.000 0.847 112 V CB 0.741 32.619 31.823 0.091 0.000 0.990 112 V HN 1.163 nan 8.190 nan 0.000 0.444 113 S N 2.673 118.469 115.700 0.160 0.000 2.587 113 S HA 0.398 4.868 4.470 0.000 0.000 0.269 113 S C 0.692 175.385 174.600 0.154 0.000 1.154 113 S CA 0.176 58.494 58.200 0.196 0.000 0.824 113 S CB 2.097 65.527 63.200 0.384 0.000 1.118 113 S HN 0.914 nan 8.310 nan 0.000 0.462 114 S N 1.356 117.121 115.700 0.107 0.000 2.548 114 S HA 0.467 4.937 4.470 0.000 0.000 0.215 114 S C 0.799 175.441 174.600 0.069 0.000 0.976 114 S CA 0.293 58.536 58.200 0.072 0.000 0.908 114 S CB -0.180 63.042 63.200 0.036 0.000 0.781 114 S HN 1.149 nan 8.310 nan 0.000 0.519 115 A N 2.590 125.456 122.820 0.077 0.000 2.425 115 A HA 0.604 4.924 4.320 0.000 0.000 0.249 115 A C 0.745 178.434 177.584 0.175 0.000 1.084 115 A CA -0.203 51.838 52.037 0.007 0.000 0.781 115 A CB 0.167 18.966 19.000 -0.335 0.000 1.019 115 A HN 0.655 nan 8.150 nan 0.000 0.490 116 S N 1.646 117.420 115.700 0.123 0.000 2.624 116 S HA 0.480 4.950 4.470 0.000 0.000 0.263 116 S C 0.398 175.177 174.600 0.298 0.000 1.287 116 S CA -0.139 58.165 58.200 0.173 0.000 0.990 116 S CB 0.315 63.577 63.200 0.102 0.000 0.950 116 S HN 0.756 nan 8.310 nan 0.000 0.561 117 T N 1.328 116.030 114.554 0.245 0.000 2.868 117 T HA 0.427 4.777 4.350 0.000 0.000 0.292 117 T C -0.115 174.748 174.700 0.271 0.000 1.028 117 T CA -0.466 61.804 62.100 0.283 0.000 1.059 117 T CB 0.288 69.251 68.868 0.157 0.000 0.991 117 T HN 0.692 nan 8.240 nan 0.000 0.531 118 K N 0.470 121.080 120.400 0.351 0.000 2.589 118 K HA 0.466 4.786 4.320 0.000 0.000 0.253 118 K C -0.238 176.550 176.600 0.313 0.000 0.974 118 K CA -0.574 55.877 56.287 0.273 0.000 0.835 118 K CB 1.399 34.034 32.500 0.224 0.000 1.272 118 K HN 0.828 nan 8.250 nan 0.000 0.444 119 G N 3.912 112.858 108.800 0.243 0.000 2.503 119 G HA2 0.327 4.288 3.960 0.000 0.000 0.257 119 G HA3 0.327 4.288 3.960 0.000 0.000 0.257 119 G C -2.354 172.595 174.900 0.081 0.000 1.214 119 G CA -0.933 44.297 45.100 0.216 0.000 0.839 119 G HN 0.403 nan 8.290 nan 0.000 0.559 120 P HA 0.179 nan 4.420 nan 0.000 0.274 120 P C -0.420 176.835 177.300 -0.075 0.000 1.231 120 P CA -0.239 62.858 63.100 -0.005 0.000 0.790 120 P CB 1.327 32.956 31.700 -0.119 0.000 0.951 121 S N 0.698 116.319 115.700 -0.133 0.000 2.462 121 S HA 0.381 4.851 4.470 0.000 0.000 0.294 121 S C -0.123 174.122 174.600 -0.592 0.000 1.144 121 S CA -0.607 57.383 58.200 -0.351 0.000 1.088 121 S CB 0.838 63.824 63.200 -0.357 0.000 1.009 121 S HN 0.207 nan 8.310 nan 0.000 0.484 122 V N 4.718 124.263 119.914 -0.614 0.000 2.384 122 V HA 0.544 4.664 4.120 0.000 0.000 0.287 122 V C -1.096 174.682 176.094 -0.526 0.000 1.020 122 V CA -0.589 61.424 62.300 -0.478 0.000 0.850 122 V CB 0.445 32.131 31.823 -0.228 0.000 0.987 122 V HN 0.710 nan 8.190 nan 0.000 0.436 123 F N 5.954 125.933 119.950 0.049 0.000 2.508 123 F HA 0.637 5.165 4.527 0.002 0.000 0.325 123 F C -2.134 173.709 175.800 0.072 0.000 1.090 123 F CA -3.044 54.988 58.000 0.054 0.000 0.945 123 F CB 1.945 40.975 39.000 0.051 0.000 1.156 123 F HN 0.277 nan 8.300 nan 0.000 0.463 124 P HA 0.195 nan 4.420 nan 0.000 0.279 124 P C -0.829 176.582 177.300 0.186 0.000 1.239 124 P CA -0.296 62.928 63.100 0.207 0.000 0.789 124 P CB 1.582 33.387 31.700 0.175 0.000 0.933 125 L N 2.946 124.277 121.223 0.180 0.000 2.494 125 L HA 0.342 4.682 4.340 0.000 0.000 0.251 125 L C 0.937 177.866 176.870 0.100 0.000 1.119 125 L CA -0.607 54.313 54.840 0.133 0.000 1.026 125 L CB -0.458 41.684 42.059 0.138 0.000 1.370 125 L HN 0.427 nan 8.230 nan 0.000 0.426 126 A N 3.445 126.318 122.820 0.088 0.000 2.608 126 A HA 0.120 4.440 4.320 0.000 0.000 0.246 126 A C -2.016 175.595 177.584 0.044 0.000 0.998 126 A CA -0.347 51.732 52.037 0.070 0.000 0.796 126 A CB -0.838 18.195 19.000 0.056 0.000 0.895 126 A HN 0.421 nan 8.150 nan 0.000 0.508 127 P HA 0.110 nan 4.420 nan 0.000 0.265 127 P C 0.345 177.651 177.300 0.009 0.000 1.193 127 P CA 0.307 63.412 63.100 0.009 0.000 0.765 127 P CB 0.467 32.183 31.700 0.027 0.000 0.823 128 S N 1.262 116.957 115.700 -0.007 0.000 3.256 128 S HA -0.179 4.291 4.470 0.000 0.000 0.262 128 S C 0.219 174.823 174.600 0.007 0.000 0.668 128 S CA 0.536 58.733 58.200 -0.004 0.000 1.336 128 S CB -1.761 61.435 63.200 -0.007 0.000 0.792 128 S HN 0.524 nan 8.310 nan 0.000 0.383 129 S N 1.794 117.500 115.700 0.011 0.000 2.817 129 S HA -0.072 4.398 4.470 0.000 0.000 0.333 129 S C 1.447 176.053 174.600 0.011 0.000 1.227 129 S CA 0.624 58.833 58.200 0.015 0.000 1.027 129 S CB 0.151 63.359 63.200 0.014 0.000 0.732 129 S HN 0.867 nan 8.310 nan 0.000 0.499 130 K N 1.587 121.995 120.400 0.013 0.000 9.541 130 K HA -0.339 3.981 4.320 0.000 0.000 0.451 130 K C 0.696 177.301 176.600 0.008 0.000 0.496 130 K CA 1.842 58.136 56.287 0.010 0.000 1.598 130 K CB -1.731 30.773 32.500 0.008 0.000 0.800 130 K HN 0.541 nan 8.250 nan 0.000 1.128 131 S N 2.433 118.136 115.700 0.005 0.000 2.519 131 S HA 0.088 4.558 4.470 0.000 0.000 0.310 131 S C -0.522 174.080 174.600 0.002 0.000 1.201 131 S CA 0.179 58.380 58.200 0.003 0.000 1.179 131 S CB -0.351 62.850 63.200 0.001 0.000 1.104 131 S HN 0.325 nan 8.310 nan 0.000 0.527 132 T N 5.525 120.081 114.554 0.003 0.000 2.776 132 T HA 0.152 4.503 4.350 0.000 0.000 0.292 132 T C 0.859 175.558 174.700 -0.001 0.000 0.921 132 T CA -0.205 61.896 62.100 0.002 0.000 1.038 132 T CB 0.693 69.564 68.868 0.006 0.000 0.910 132 T HN 0.656 nan 8.240 nan 0.000 0.536 133 S N 2.671 118.368 115.700 -0.005 0.000 2.534 133 S HA 0.473 4.943 4.470 0.000 0.000 0.241 133 S C 0.863 175.458 174.600 -0.007 0.000 1.334 133 S CA -0.058 58.137 58.200 -0.007 0.000 0.978 133 S CB -0.094 63.099 63.200 -0.011 0.000 0.925 133 S HN 0.870 nan 8.310 nan 0.000 0.522 134 G N -1.934 106.860 108.800 -0.010 0.000 2.590 134 G HA2 0.567 4.527 3.960 0.000 0.000 0.310 134 G HA3 0.567 4.527 3.960 0.000 0.000 0.310 134 G C 0.393 175.285 174.900 -0.013 0.000 1.347 134 G CA 0.104 45.198 45.100 -0.009 0.000 0.963 134 G HN 1.481 nan 8.290 nan 0.000 0.494 135 G N 0.814 109.606 108.800 -0.012 0.000 4.492 135 G HA2 -0.069 3.892 3.960 0.000 0.000 0.265 135 G HA3 -0.069 3.892 3.960 0.000 0.000 0.265 135 G C 0.564 175.451 174.900 -0.022 0.000 1.702 135 G CA 0.800 45.891 45.100 -0.015 0.000 1.266 135 G HN 1.687 nan 8.290 nan 0.000 0.643 136 T N 0.661 115.196 114.554 -0.032 0.000 2.856 136 T HA 0.811 5.161 4.350 0.000 0.000 0.283 136 T C -0.128 174.538 174.700 -0.057 0.000 1.008 136 T CA 0.962 63.033 62.100 -0.048 0.000 0.997 136 T CB 1.291 70.123 68.868 -0.060 0.000 0.992 136 T HN 1.849 nan 8.240 nan 0.000 0.454 137 A N 2.423 125.198 122.820 -0.075 0.000 2.337 137 A HA 0.939 5.259 4.320 0.000 0.000 0.331 137 A C -0.261 177.242 177.584 -0.136 0.000 1.137 137 A CA -0.651 51.336 52.037 -0.083 0.000 0.807 137 A CB 1.240 20.203 19.000 -0.062 0.000 1.250 137 A HN 1.236 nan 8.150 nan 0.000 0.468 138 A N 0.692 123.438 122.820 -0.123 0.000 2.355 138 A HA 0.863 5.183 4.320 0.000 0.000 0.324 138 A C -0.609 176.889 177.584 -0.143 0.000 1.117 138 A CA -0.366 51.576 52.037 -0.157 0.000 0.785 138 A CB 0.714 19.647 19.000 -0.113 0.000 1.254 138 A HN 2.086 nan 8.150 nan 0.000 0.453 139 L N -1.122 119.982 121.223 -0.198 0.000 2.801 139 L HA 1.076 5.416 4.340 0.000 0.000 0.264 139 L C 0.046 176.848 176.870 -0.114 0.000 1.086 139 L CA 0.096 54.857 54.840 -0.131 0.000 0.920 139 L CB 1.070 43.029 42.059 -0.168 0.000 1.529 139 L HN 1.720 nan 8.230 nan 0.000 0.399 140 G N -1.652 107.197 108.800 0.082 0.000 2.360 140 G HA2 0.494 4.454 3.960 0.000 0.000 0.276 140 G HA3 0.494 4.454 3.960 0.000 0.000 0.276 140 G C -1.998 173.182 174.900 0.467 0.000 1.256 140 G CA 0.035 45.339 45.100 0.339 0.000 0.890 140 G HN 0.897 nan 8.290 nan 0.000 0.486 141 c N -0.550 118.304 118.600 0.423 0.000 2.686 141 c HA 0.692 5.262 4.570 0.000 0.000 0.318 141 c C -0.549 173.664 174.090 0.205 0.000 1.160 141 c CA -0.573 55.904 56.329 0.248 0.000 1.396 141 c CB 0.767 43.337 42.510 0.100 0.000 1.924 141 c HN 0.879 nan 8.230 nan 0.000 0.471 142 L N 4.130 125.463 121.223 0.184 0.000 2.257 142 L HA 0.708 5.048 4.340 0.000 0.000 0.290 142 L C -0.626 176.309 176.870 0.108 0.000 1.044 142 L CA 0.261 55.211 54.840 0.182 0.000 0.810 142 L CB 0.903 43.111 42.059 0.248 0.000 1.193 142 L HN 0.520 nan 8.230 nan 0.000 0.425 143 V N 6.435 126.415 119.914 0.111 0.000 2.311 143 V HA 0.520 4.640 4.120 0.000 0.000 0.275 143 V C -0.119 176.089 176.094 0.190 0.000 1.022 143 V CA -0.530 61.815 62.300 0.075 0.000 0.830 143 V CB 0.775 32.633 31.823 0.058 0.000 1.012 143 V HN 0.888 nan 8.190 nan 0.000 0.452 144 K N 2.156 122.636 120.400 0.134 0.000 2.480 144 K HA 0.689 5.009 4.320 0.000 0.000 0.258 144 K C -1.035 175.644 176.600 0.132 0.000 0.990 144 K CA -0.942 55.442 56.287 0.162 0.000 0.857 144 K CB 1.953 34.538 32.500 0.143 0.000 1.384 144 K HN 0.267 nan 8.250 nan 0.000 0.446 145 D N 0.544 120.974 120.400 0.050 0.000 2.760 145 D HA -0.174 4.466 4.640 0.000 0.000 0.244 145 D C -1.202 175.154 176.300 0.093 0.000 1.123 145 D CA 1.361 55.377 54.000 0.026 0.000 0.719 145 D CB -1.483 39.351 40.800 0.056 0.000 1.045 145 D HN 0.587 nan 8.370 nan 0.000 0.426 146 Y N -1.526 118.804 120.300 0.050 0.000 2.562 146 Y HA 0.809 5.361 4.550 0.003 0.000 0.343 146 Y C -1.009 175.023 175.900 0.220 0.000 1.025 146 Y CA -1.842 56.249 58.100 -0.015 0.000 1.082 146 Y CB 1.568 39.822 38.460 -0.343 0.000 1.264 146 Y HN -0.053 nan 8.280 nan 0.000 0.478 147 F N 3.937 124.073 119.950 0.310 0.000 2.622 147 F HA 0.663 5.191 4.527 0.002 0.000 0.318 147 F C -3.071 173.006 175.800 0.460 0.000 1.135 147 F CA -2.089 56.130 58.000 0.364 0.000 1.015 147 F CB 2.393 41.503 39.000 0.184 0.000 1.275 147 F HN 0.479 nan 8.300 nan 0.000 0.457 148 P HA 0.277 nan 4.420 nan 0.000 0.336 148 P C -0.945 176.413 177.300 0.098 0.000 1.288 148 P CA -0.211 62.539 63.100 -0.583 0.000 0.766 148 P CB 1.361 32.517 31.700 -0.906 0.000 1.461 149 E N 0.147 120.287 120.200 -0.100 0.000 2.371 149 E HA 0.277 4.627 4.350 0.000 0.000 0.257 149 E C -1.763 174.827 176.600 -0.017 0.000 1.134 149 E CA -1.178 55.175 56.400 -0.079 0.000 0.919 149 E CB 0.012 29.534 29.700 -0.298 0.000 1.025 149 E HN 0.416 nan 8.360 nan 0.000 0.438 150 P HA 0.383 nan 4.420 nan 0.000 0.307 150 P C -1.066 176.228 177.300 -0.010 0.000 1.307 150 P CA -0.581 62.513 63.100 -0.010 0.000 0.814 150 P CB 1.607 33.290 31.700 -0.029 0.000 1.311 151 V N -0.385 119.462 119.914 -0.112 0.000 2.851 151 V HA 0.498 4.618 4.120 0.000 0.000 0.307 151 V C -0.751 175.265 176.094 -0.130 0.000 1.129 151 V CA -0.353 61.815 62.300 -0.221 0.000 0.932 151 V CB 2.078 33.504 31.823 -0.661 0.000 1.024 151 V HN 0.895 nan 8.190 nan 0.000 0.426 152 T N 3.355 117.845 114.554 -0.106 0.000 2.855 152 T HA 0.861 5.211 4.350 0.000 0.000 0.281 152 T C -0.829 173.815 174.700 -0.093 0.000 1.007 152 T CA -0.694 61.363 62.100 -0.073 0.000 1.009 152 T CB 1.685 70.521 68.868 -0.052 0.000 0.983 152 T HN 0.632 nan 8.240 nan 0.000 0.455 153 V N 2.365 122.235 119.914 -0.073 0.000 2.709 153 V HA 0.844 4.964 4.120 0.000 0.000 0.308 153 V C -0.193 175.840 176.094 -0.102 0.000 1.062 153 V CA -0.814 61.416 62.300 -0.117 0.000 0.901 153 V CB 1.904 33.674 31.823 -0.088 0.000 1.003 153 V HN 1.319 nan 8.190 nan 0.000 0.425 154 S N 2.068 117.647 115.700 -0.203 0.000 2.564 154 S HA 0.773 5.244 4.470 0.000 0.000 0.274 154 S C -1.898 172.515 174.600 -0.312 0.000 1.124 154 S CA -0.828 57.300 58.200 -0.121 0.000 0.869 154 S CB 1.626 64.797 63.200 -0.048 0.000 1.105 154 S HN 0.530 nan 8.310 nan 0.000 0.472 155 W N 1.397 122.719 121.300 0.037 0.000 2.429 155 W HA 0.560 5.220 4.660 -0.001 0.000 0.314 155 W C 0.257 176.813 176.519 0.063 0.000 1.062 155 W CA -0.106 57.275 57.345 0.060 0.000 1.211 155 W CB 0.520 30.025 29.460 0.074 0.000 1.305 155 W HN 0.977 nan 8.180 nan 0.000 0.476 156 N N 2.950 121.781 118.700 0.218 0.000 2.696 156 N HA -0.249 4.492 4.740 0.000 0.000 0.256 156 N C -0.061 175.501 175.510 0.086 0.000 1.031 156 N CA 0.671 53.811 53.050 0.150 0.000 0.730 156 N CB -0.913 37.690 38.487 0.193 0.000 0.894 156 N HN 0.536 nan 8.380 nan 0.000 0.544 157 S N -1.442 114.279 115.700 0.036 0.000 3.614 157 S HA -0.196 4.274 4.470 0.000 0.000 0.360 157 S C 1.465 176.086 174.600 0.036 0.000 1.023 157 S CA 1.561 59.772 58.200 0.018 0.000 1.114 157 S CB -1.535 61.673 63.200 0.014 0.000 0.907 157 S HN 1.246 nan 8.310 nan 0.000 0.470 158 G N -0.371 108.463 108.800 0.057 0.000 2.184 158 G HA2 -0.235 3.725 3.960 0.000 0.000 0.264 158 G HA3 -0.235 3.725 3.960 0.000 0.000 0.264 158 G C 0.936 175.884 174.900 0.080 0.000 0.975 158 G CA 0.941 46.081 45.100 0.066 0.000 0.642 158 G HN 1.714 nan 8.290 nan 0.000 0.536 159 A N -1.011 121.862 122.820 0.088 0.000 2.015 159 A HA 0.506 4.826 4.320 0.000 0.000 0.219 159 A C 1.210 178.858 177.584 0.105 0.000 1.163 159 A CA 1.725 53.812 52.037 0.083 0.000 0.646 159 A CB 0.051 19.096 19.000 0.075 0.000 0.806 159 A HN 1.336 nan 8.150 nan 0.000 0.448 160 L N -0.382 120.936 121.223 0.158 0.000 2.298 160 L HA 0.570 4.910 4.340 0.000 0.000 0.284 160 L C 0.296 177.260 176.870 0.156 0.000 1.013 160 L CA 0.507 55.447 54.840 0.167 0.000 0.824 160 L CB 1.653 43.859 42.059 0.245 0.000 1.221 160 L HN 0.071 nan 8.230 nan 0.000 0.418 161 T N 0.705 115.314 114.554 0.092 0.000 2.993 161 T HA 0.128 4.478 4.350 0.000 0.000 0.260 161 T C 0.468 175.190 174.700 0.037 0.000 0.939 161 T CA 0.134 62.280 62.100 0.075 0.000 0.886 161 T CB 0.241 69.145 68.868 0.059 0.000 1.209 161 T HN 0.509 nan 8.240 nan 0.000 0.518 162 S N 1.116 116.827 115.700 0.018 0.000 2.505 162 S HA 0.446 4.916 4.470 0.000 0.000 0.276 162 S C 1.452 176.027 174.600 -0.042 0.000 1.274 162 S CA 0.662 58.859 58.200 -0.004 0.000 1.053 162 S CB -0.006 63.192 63.200 -0.003 0.000 0.919 162 S HN 0.770 nan 8.310 nan 0.000 0.490 163 G N 3.129 111.915 108.800 -0.023 0.000 2.179 163 G HA2 -0.209 3.751 3.960 0.000 0.000 0.257 163 G HA3 -0.209 3.751 3.960 0.000 0.000 0.257 163 G C 0.027 174.870 174.900 -0.094 0.000 1.010 163 G CA 0.262 45.323 45.100 -0.066 0.000 0.736 163 G HN 0.924 nan 8.290 nan 0.000 0.513 164 V N 1.252 121.170 119.914 0.007 0.000 2.432 164 V HA 0.525 4.645 4.120 0.000 0.000 0.275 164 V C 0.020 176.253 176.094 0.231 0.000 1.043 164 V CA -0.636 61.673 62.300 0.015 0.000 0.925 164 V CB 1.295 33.147 31.823 0.048 0.000 0.985 164 V HN 0.360 nan 8.190 nan 0.000 0.466 165 H N 1.920 120.904 119.070 -0.143 0.000 2.708 165 H HA 0.459 5.015 4.556 -0.000 0.000 0.320 165 H C -0.038 175.151 175.328 -0.232 0.000 0.991 165 H CA -0.533 55.361 56.048 -0.257 0.000 1.243 165 H CB 1.468 30.982 29.762 -0.413 0.000 1.446 165 H HN 0.542 nan 8.280 nan 0.000 0.502 166 T N 5.335 119.839 114.554 -0.084 0.000 2.853 166 T HA 0.239 4.589 4.350 0.000 0.000 0.317 166 T C 0.172 174.847 174.700 -0.041 0.000 1.059 166 T CA -0.556 61.555 62.100 0.018 0.000 0.954 166 T CB -0.446 68.469 68.868 0.077 0.000 0.994 166 T HN 0.223 nan 8.240 nan 0.000 0.479 167 F N 3.904 123.919 119.950 0.109 0.000 2.553 167 F HA 0.254 4.781 4.527 0.001 0.000 0.356 167 F C -1.496 174.350 175.800 0.077 0.000 1.142 167 F CA -1.750 56.302 58.000 0.086 0.000 1.322 167 F CB -0.175 38.882 39.000 0.096 0.000 1.126 167 F HN 0.342 nan 8.300 nan 0.000 0.599 168 P HA 0.185 nan 4.420 nan 0.000 0.269 168 P C -1.050 176.361 177.300 0.186 0.000 1.209 168 P CA -0.270 62.931 63.100 0.169 0.000 0.776 168 P CB 0.573 32.356 31.700 0.139 0.000 0.876 169 A N 2.326 125.235 122.820 0.149 0.000 2.371 169 A HA 0.501 4.821 4.320 0.000 0.000 0.257 169 A C -0.034 177.666 177.584 0.194 0.000 1.089 169 A CA -0.239 51.902 52.037 0.172 0.000 0.794 169 A CB 0.019 19.097 19.000 0.129 0.000 1.029 169 A HN 0.467 nan 8.150 nan 0.000 0.488 170 V N 1.062 121.103 119.914 0.211 0.000 2.604 170 V HA 0.658 4.778 4.120 0.000 0.000 0.305 170 V C -0.469 175.723 176.094 0.163 0.000 1.043 170 V CA -1.032 61.376 62.300 0.180 0.000 0.888 170 V CB 1.312 33.188 31.823 0.088 0.000 0.995 170 V HN 0.839 nan 8.190 nan 0.000 0.429 171 L N 4.956 126.229 121.223 0.083 0.000 2.456 171 L HA 0.384 4.724 4.340 0.000 0.000 0.277 171 L C 0.654 177.429 176.870 -0.159 0.000 1.124 171 L CA 0.779 55.479 54.840 -0.234 0.000 0.880 171 L CB 0.317 42.212 42.059 -0.273 0.000 1.192 171 L HN 0.902 nan 8.230 nan 0.000 0.463 172 Q N 2.002 121.693 119.800 -0.182 0.000 2.471 172 Q HA 0.120 4.461 4.340 0.000 0.000 0.223 172 Q C 1.350 177.274 176.000 -0.127 0.000 1.045 172 Q CA 0.418 56.152 55.803 -0.116 0.000 0.956 172 Q CB 0.497 29.176 28.738 -0.099 0.000 1.249 172 Q HN 0.817 nan 8.270 nan 0.000 0.549 173 S N -0.665 114.982 115.700 -0.088 0.000 2.447 173 S HA -0.154 4.316 4.470 0.000 0.000 0.233 173 S C 1.709 176.248 174.600 -0.101 0.000 1.006 173 S CA 1.135 59.285 58.200 -0.083 0.000 0.957 173 S CB -0.334 62.832 63.200 -0.057 0.000 0.773 173 S HN 0.650 nan 8.310 nan 0.000 0.507 174 S N 0.633 116.268 115.700 -0.107 0.000 2.603 174 S HA 0.358 4.828 4.470 0.000 0.000 0.229 174 S C 1.641 176.137 174.600 -0.174 0.000 0.972 174 S CA 0.461 58.592 58.200 -0.116 0.000 0.935 174 S CB -0.940 62.206 63.200 -0.091 0.000 0.769 174 S HN 1.471 nan 8.310 nan 0.000 0.536 175 G N 0.443 109.113 108.800 -0.216 0.000 2.162 175 G HA2 -0.229 3.731 3.960 0.000 0.000 0.260 175 G HA3 -0.229 3.731 3.960 0.000 0.000 0.260 175 G C -0.133 174.531 174.900 -0.392 0.000 0.976 175 G CA 0.408 45.322 45.100 -0.311 0.000 0.655 175 G HN 0.558 nan 8.290 nan 0.000 0.533 176 L N -0.371 120.669 121.223 -0.304 0.000 2.325 176 L HA 0.673 5.014 4.340 0.000 0.000 0.278 176 L C 0.461 177.118 176.870 -0.355 0.000 1.023 176 L CA -1.514 53.177 54.840 -0.248 0.000 0.811 176 L CB 1.081 43.062 42.059 -0.130 0.000 1.249 176 L HN 0.053 nan 8.230 nan 0.000 0.431 177 Y N 0.696 120.793 120.300 -0.338 0.000 2.326 177 Y HA 0.488 5.039 4.550 0.002 0.000 0.324 177 Y C 0.601 176.138 175.900 -0.606 0.000 1.291 177 Y CA 0.058 57.827 58.100 -0.553 0.000 1.348 177 Y CB 1.723 39.643 38.460 -0.901 0.000 1.294 177 Y HN 0.497 nan 8.280 nan 0.000 0.525 178 S N 1.520 117.158 115.700 -0.103 0.000 2.543 178 S HA 0.799 5.269 4.470 0.000 0.000 0.274 178 S C -2.091 172.604 174.600 0.158 0.000 1.149 178 S CA -0.651 57.578 58.200 0.049 0.000 0.866 178 S CB 0.587 63.812 63.200 0.042 0.000 1.111 178 S HN 0.664 nan 8.310 nan 0.000 0.457 179 L N 0.217 121.570 121.223 0.216 0.000 2.869 179 L HA 0.886 5.227 4.340 0.000 0.000 0.265 179 L C -0.999 176.001 176.870 0.216 0.000 1.011 179 L CA -0.541 54.427 54.840 0.215 0.000 0.913 179 L CB 1.266 43.481 42.059 0.260 0.000 1.490 179 L HN 0.418 nan 8.230 nan 0.000 0.410 180 S N 0.076 115.931 115.700 0.258 0.000 2.536 180 S HA 0.829 5.299 4.470 0.000 0.000 0.298 180 S C -0.944 173.909 174.600 0.421 0.000 1.083 180 S CA -0.588 57.789 58.200 0.295 0.000 0.995 180 S CB 1.732 65.073 63.200 0.236 0.000 1.058 180 S HN 0.855 nan 8.310 nan 0.000 0.488 181 S N 2.022 117.944 115.700 0.369 0.000 2.552 181 S HA 0.714 5.185 4.470 0.000 0.000 0.314 181 S C -0.570 174.295 174.600 0.441 0.000 1.099 181 S CA -0.607 57.833 58.200 0.400 0.000 1.070 181 S CB 0.214 63.652 63.200 0.397 0.000 0.998 181 S HN 0.709 nan 8.310 nan 0.000 0.474 182 V N 2.629 122.704 119.914 0.268 0.000 3.046 182 V HA 1.003 5.123 4.120 0.000 0.000 0.316 182 V C -0.628 175.331 176.094 -0.224 0.000 1.104 182 V CA -0.721 61.612 62.300 0.055 0.000 1.006 182 V CB 1.586 33.458 31.823 0.081 0.000 1.058 182 V HN 0.710 nan 8.190 nan 0.000 0.440 183 V N 1.969 121.603 119.914 -0.466 0.000 2.851 183 V HA 0.782 4.903 4.120 0.000 0.000 0.307 183 V C -0.218 175.587 176.094 -0.482 0.000 1.129 183 V CA 0.520 62.474 62.300 -0.575 0.000 0.932 183 V CB 2.594 33.826 31.823 -0.985 0.000 1.024 183 V HN 1.480 nan 8.190 nan 0.000 0.426 184 T N 3.831 118.157 114.554 -0.381 0.000 2.794 184 T HA 0.829 5.179 4.350 0.000 0.000 0.280 184 T C -0.438 174.103 174.700 -0.265 0.000 0.987 184 T CA -0.192 61.730 62.100 -0.297 0.000 0.993 184 T CB 1.273 69.997 68.868 -0.239 0.000 0.939 184 T HN 1.603 nan 8.240 nan 0.000 0.449 185 V N -0.619 119.149 119.914 -0.244 0.000 3.181 185 V HA 0.826 4.946 4.120 0.000 0.000 0.308 185 V C -3.309 172.732 176.094 -0.089 0.000 1.214 185 V CA -3.318 58.883 62.300 -0.166 0.000 1.053 185 V CB 1.556 33.247 31.823 -0.220 0.000 1.069 185 V HN 0.622 nan 8.190 nan 0.000 0.441 186 P HA 0.239 nan 4.420 nan 0.000 0.271 186 P C 0.944 178.249 177.300 0.010 0.000 1.226 186 P CA 0.362 63.457 63.100 -0.009 0.000 0.765 186 P CB 1.049 32.754 31.700 0.009 0.000 0.835 187 S N 1.400 117.099 115.700 -0.001 0.000 2.465 187 S HA -0.182 4.288 4.470 0.000 0.000 0.241 187 S C 1.567 176.185 174.600 0.029 0.000 1.000 187 S CA 1.482 59.688 58.200 0.011 0.000 0.964 187 S CB -1.146 62.054 63.200 0.000 0.000 0.763 187 S HN 0.512 nan 8.310 nan 0.000 0.512 188 S N 1.589 117.306 115.700 0.027 0.000 2.562 188 S HA 0.051 4.521 4.470 0.000 0.000 0.221 188 S C 1.756 176.380 174.600 0.039 0.000 0.975 188 S CA 0.439 58.656 58.200 0.028 0.000 0.918 188 S CB -0.479 62.732 63.200 0.018 0.000 0.772 188 S HN 0.740 nan 8.310 nan 0.000 0.531 189 S N 1.362 117.101 115.700 0.066 0.000 2.478 189 S HA 0.275 4.746 4.470 0.000 0.000 0.222 189 S C 0.783 175.442 174.600 0.098 0.000 1.008 189 S CA -0.506 57.744 58.200 0.084 0.000 0.928 189 S CB -0.738 62.552 63.200 0.149 0.000 0.781 189 S HN 0.490 nan 8.310 nan 0.000 0.518 190 L N 1.284 122.585 121.223 0.131 0.000 2.472 190 L HA 0.309 4.649 4.340 0.000 0.000 0.273 190 L C 2.043 178.951 176.870 0.064 0.000 1.254 190 L CA 0.623 55.548 54.840 0.142 0.000 0.823 190 L CB -0.726 41.401 42.059 0.113 0.000 1.096 190 L HN 0.472 nan 8.230 nan 0.000 0.521 191 G N -0.014 108.820 108.800 0.057 0.000 3.781 191 G HA2 -0.451 3.509 3.960 0.000 0.000 0.224 191 G HA3 -0.451 3.509 3.960 0.000 0.000 0.224 191 G C 1.091 175.989 174.900 -0.004 0.000 1.335 191 G CA 1.226 46.342 45.100 0.027 0.000 1.052 191 G HN 0.787 nan 8.290 nan 0.000 0.598 192 T N -2.089 112.458 114.554 -0.012 0.000 2.896 192 T HA 0.289 4.639 4.350 0.000 0.000 0.263 192 T C 1.197 175.850 174.700 -0.080 0.000 1.050 192 T CA 1.837 63.918 62.100 -0.032 0.000 1.140 192 T CB 0.109 68.966 68.868 -0.018 0.000 0.877 192 T HN 0.479 nan 8.240 nan 0.000 0.457 193 Q N 2.821 122.540 119.800 -0.136 0.000 2.241 193 Q HA 0.356 4.696 4.340 0.000 0.000 0.254 193 Q C -0.578 175.147 176.000 -0.459 0.000 0.917 193 Q CA -0.068 55.550 55.803 -0.309 0.000 0.919 193 Q CB 1.704 30.197 28.738 -0.408 0.000 1.237 193 Q HN 0.592 nan 8.270 nan 0.000 0.434 194 T N 0.871 115.184 114.554 -0.403 0.000 2.749 194 T HA 0.513 4.863 4.350 0.000 0.000 0.287 194 T C -0.566 173.939 174.700 -0.325 0.000 0.970 194 T CA -0.469 61.468 62.100 -0.272 0.000 0.980 194 T CB 0.154 68.962 68.868 -0.100 0.000 0.924 194 T HN 0.259 nan 8.240 nan 0.000 0.456 195 Y N 3.190 123.573 120.300 0.139 0.000 2.331 195 Y HA 0.606 5.156 4.550 -0.001 0.000 0.338 195 Y C 0.234 176.323 175.900 0.315 0.000 0.976 195 Y CA -1.641 56.614 58.100 0.258 0.000 1.137 195 Y CB 1.011 39.605 38.460 0.225 0.000 1.172 195 Y HN 0.601 nan 8.280 nan 0.000 0.478 196 I N 4.101 124.923 120.570 0.421 0.000 2.466 196 I HA 0.334 4.504 4.170 0.000 0.000 0.289 196 I C -0.663 175.364 176.117 -0.149 0.000 1.026 196 I CA -0.955 60.432 61.300 0.145 0.000 1.078 196 I CB 1.360 39.395 38.000 0.059 0.000 1.249 196 I HN 0.636 nan 8.210 nan 0.000 0.429 197 c N 2.962 121.249 118.600 -0.521 0.000 2.330 197 c HA 0.580 5.150 4.570 0.000 0.000 0.344 197 c C -0.140 173.655 174.090 -0.491 0.000 1.273 197 c CA -0.796 54.922 56.329 -1.018 0.000 1.879 197 c CB -0.483 41.262 42.510 -1.275 0.000 2.376 197 c HN 0.765 nan 8.230 nan 0.000 0.534 198 N N 2.272 120.716 118.700 -0.426 0.000 2.501 198 N HA 0.535 5.275 4.740 0.000 0.000 0.245 198 N C -0.810 174.567 175.510 -0.222 0.000 0.974 198 N CA -0.396 52.510 53.050 -0.240 0.000 0.941 198 N CB 1.550 39.940 38.487 -0.163 0.000 1.122 198 N HN 0.652 nan 8.380 nan 0.000 0.507 199 V N 2.172 121.973 119.914 -0.188 0.000 2.427 199 V HA 0.434 4.554 4.120 0.000 0.000 0.286 199 V C -0.202 175.818 176.094 -0.122 0.000 1.034 199 V CA -0.708 61.492 62.300 -0.166 0.000 0.893 199 V CB 1.305 33.024 31.823 -0.174 0.000 0.982 199 V HN 0.635 nan 8.190 nan 0.000 0.452 200 N N 1.486 120.120 118.700 -0.110 0.000 2.258 200 N HA 0.446 5.186 4.740 0.000 0.000 0.299 200 N C -0.961 174.525 175.510 -0.040 0.000 1.047 200 N CA -0.592 52.416 53.050 -0.070 0.000 0.814 200 N CB 1.493 39.942 38.487 -0.063 0.000 1.413 200 N HN 0.830 nan 8.380 nan 0.000 0.478 201 H N 1.810 120.792 119.070 -0.146 0.000 2.761 201 H HA 0.158 4.714 4.556 0.000 0.000 0.263 201 H C 0.349 175.623 175.328 -0.091 0.000 1.292 201 H CA -0.182 55.772 56.048 -0.157 0.000 1.540 201 H CB 0.721 30.376 29.762 -0.178 0.000 1.569 201 H HN 0.571 nan 8.280 nan 0.000 0.510 202 K N 3.245 123.525 120.400 -0.200 0.000 2.113 202 K HA -0.089 4.231 4.320 0.000 0.000 0.208 202 K C -1.074 175.358 176.600 -0.280 0.000 1.047 202 K CA 1.535 57.708 56.287 -0.191 0.000 0.928 202 K CB -0.280 32.145 32.500 -0.124 0.000 0.716 202 K HN 0.415 nan 8.250 nan 0.000 0.446 203 P HA -0.140 nan 4.420 nan 0.000 0.218 203 P C 0.867 177.983 177.300 -0.307 0.000 1.148 203 P CA 1.651 64.512 63.100 -0.398 0.000 0.822 203 P CB 0.107 31.513 31.700 -0.490 0.000 0.784 204 S N -2.881 112.584 115.700 -0.391 0.000 2.557 204 S HA 0.144 4.615 4.470 0.000 0.000 0.223 204 S C 0.535 175.106 174.600 -0.049 0.000 0.969 204 S CA -0.219 57.929 58.200 -0.086 0.000 0.927 204 S CB -1.245 62.038 63.200 0.140 0.000 0.806 204 S HN 0.093 nan 8.310 nan 0.000 0.489 205 N N 0.711 119.353 118.700 -0.096 0.000 2.725 205 N HA -0.130 4.610 4.740 0.000 0.000 0.249 205 N C -0.991 174.505 175.510 -0.024 0.000 1.103 205 N CA 0.934 53.952 53.050 -0.054 0.000 0.707 205 N CB -1.647 36.820 38.487 -0.034 0.000 1.043 205 N HN 0.424 nan 8.380 nan 0.000 0.553 206 T N 0.811 115.362 114.554 -0.005 0.000 2.845 206 T HA 0.406 4.756 4.350 0.000 0.000 0.288 206 T C 0.214 174.910 174.700 -0.007 0.000 0.980 206 T CA -0.167 61.943 62.100 0.016 0.000 1.071 206 T CB 1.952 70.861 68.868 0.069 0.000 0.941 206 T HN 0.134 nan 8.240 nan 0.000 0.487 207 K N 2.718 123.106 120.400 -0.021 0.000 2.601 207 K HA 0.584 4.904 4.320 0.000 0.000 0.249 207 K C -1.687 174.885 176.600 -0.047 0.000 0.966 207 K CA -0.534 55.730 56.287 -0.039 0.000 0.827 207 K CB 1.107 33.585 32.500 -0.036 0.000 1.178 207 K HN 0.384 nan 8.250 nan 0.000 0.437 208 V N 2.654 122.528 119.914 -0.068 0.000 2.769 208 V HA 0.497 4.618 4.120 0.000 0.000 0.312 208 V C -0.863 175.176 176.094 -0.091 0.000 1.061 208 V CA -0.864 61.391 62.300 -0.075 0.000 0.931 208 V CB 2.077 33.845 31.823 -0.091 0.000 1.010 208 V HN 0.777 nan 8.190 nan 0.000 0.433 209 D N 2.534 122.889 120.400 -0.075 0.000 2.629 209 D HA 0.539 5.179 4.640 0.000 0.000 0.250 209 D C -0.875 175.389 176.300 -0.060 0.000 1.126 209 D CA -0.568 53.385 54.000 -0.079 0.000 0.852 209 D CB 2.770 43.539 40.800 -0.052 0.000 1.335 209 D HN 0.395 nan 8.370 nan 0.000 0.518 210 K N 1.732 122.090 120.400 -0.070 0.000 2.507 210 K HA 0.298 4.619 4.320 0.000 0.000 0.252 210 K C -0.888 175.726 176.600 0.024 0.000 0.943 210 K CA -0.813 55.461 56.287 -0.022 0.000 0.808 210 K CB 1.595 34.078 32.500 -0.028 0.000 1.142 210 K HN 0.023 nan 8.250 nan 0.000 0.426 211 K N 4.130 124.564 120.400 0.057 0.000 2.298 211 K HA 0.334 4.654 4.320 0.000 0.000 0.280 211 K C -0.619 176.067 176.600 0.143 0.000 1.032 211 K CA -0.222 56.124 56.287 0.098 0.000 0.958 211 K CB 0.531 33.074 32.500 0.071 0.000 0.978 211 K HN 0.528 nan 8.250 nan 0.000 0.472 212 I N 6.729 127.427 120.570 0.214 0.000 2.405 212 I HA 0.179 4.349 4.170 0.000 0.000 0.280 212 I C -0.447 175.794 176.117 0.207 0.000 1.027 212 I CA -0.904 60.536 61.300 0.233 0.000 1.161 212 I CB 0.660 38.861 38.000 0.335 0.000 1.300 212 I HN 0.447 nan 8.210 nan 0.000 0.463 213 V N 4.816 124.817 119.914 0.145 0.000 2.630 213 V HA 0.661 4.781 4.120 0.000 0.000 0.305 213 V C -2.518 173.636 176.094 0.101 0.000 1.046 213 V CA -2.584 59.787 62.300 0.117 0.000 0.934 213 V CB 1.272 33.145 31.823 0.082 0.000 1.003 213 V HN 0.437 nan 8.190 nan 0.000 0.451 214 P HA 0.095 nan 4.420 nan 0.000 0.258 214 P C -0.309 177.023 177.300 0.052 0.000 1.187 214 P CA 0.078 63.218 63.100 0.067 0.000 0.767 214 P CB 0.173 31.909 31.700 0.060 0.000 0.770 215 K N 2.809 123.238 120.400 0.047 0.000 2.578 215 K HA 0.052 4.372 4.320 0.000 0.000 0.279 215 K C 0.291 176.909 176.600 0.030 0.000 0.983 215 K CA 0.853 57.163 56.287 0.038 0.000 1.078 215 K CB -0.030 32.488 32.500 0.030 0.000 0.852 215 K HN 0.371 nan 8.250 nan 0.000 0.490 216 S N 0.000 115.716 115.700 0.027 0.000 2.498 216 S HA 0.000 4.470 4.470 0.000 0.000 0.327 216 S CA 0.000 58.213 58.200 0.022 0.000 1.107 216 S CB 0.000 63.214 63.200 0.024 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517