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 2zju_1_A DATA FIRST_RESID 0 DATA SEQUENCE AADRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWDSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKGR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.628 177.584 0.074 0.000 1.274 0 A CA 0.000 52.072 52.037 0.059 0.000 0.836 0 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 1 A N 1.475 124.348 122.820 0.088 0.000 2.604 1 A HA 0.860 5.181 4.320 0.001 0.000 0.295 1 A C -0.966 176.642 177.584 0.041 0.000 1.067 1 A CA 0.160 52.231 52.037 0.056 0.000 0.683 1 A CB 1.256 20.299 19.000 0.071 0.000 1.281 1 A HN 1.593 nan 8.150 nan 0.000 0.407 2 D N -0.174 120.225 120.400 -0.000 0.000 2.668 2 D HA 0.471 5.112 4.640 0.001 0.000 0.249 2 D C 0.752 177.023 176.300 -0.048 0.000 1.150 2 D CA -0.568 53.427 54.000 -0.008 0.000 1.090 2 D CB 0.414 41.205 40.800 -0.015 0.000 1.244 2 D HN 0.339 nan 8.370 nan 0.000 0.636 3 R N -0.827 119.646 120.500 -0.046 0.000 2.161 3 R HA 0.204 4.545 4.340 0.001 0.000 0.213 3 R C 1.933 178.180 176.300 -0.088 0.000 1.055 3 R CA 0.876 56.929 56.100 -0.078 0.000 0.996 3 R CB -0.343 29.930 30.300 -0.046 0.000 0.901 3 R HN 0.502 nan 8.270 nan 0.000 0.456 4 A N 1.537 124.320 122.820 -0.061 0.000 1.972 4 A HA -0.170 4.151 4.320 0.001 0.000 0.219 4 A C 1.325 178.887 177.584 -0.037 0.000 1.169 4 A CA 1.584 53.592 52.037 -0.048 0.000 0.635 4 A CB -0.152 18.816 19.000 -0.053 0.000 0.810 4 A HN 0.162 nan 8.150 nan 0.000 0.446 5 D N -0.016 120.347 120.400 -0.062 0.000 2.149 5 D HA -0.023 4.618 4.640 0.001 0.000 0.206 5 D C 1.921 178.167 176.300 -0.090 0.000 0.967 5 D CA 0.881 54.862 54.000 -0.031 0.000 0.848 5 D CB -0.370 40.403 40.800 -0.046 0.000 0.998 5 D HN 0.487 nan 8.370 nan 0.000 0.474 6 I N 0.870 121.278 120.570 -0.270 0.000 2.194 6 I HA -0.260 3.910 4.170 0.001 0.000 0.246 6 I C 2.378 178.254 176.117 -0.401 0.000 1.093 6 I CA 0.727 61.675 61.300 -0.586 0.000 1.355 6 I CB -0.110 37.372 38.000 -0.864 0.000 1.046 6 I HN 0.011 nan 8.210 nan 0.000 0.413 7 L N 0.136 121.226 121.223 -0.221 0.000 2.044 7 L HA -0.222 4.119 4.340 0.001 0.000 0.205 7 L C 2.486 179.320 176.870 -0.060 0.000 1.075 7 L CA 1.733 56.494 54.840 -0.131 0.000 0.747 7 L CB -1.107 40.907 42.059 -0.075 0.000 0.903 7 L HN 0.238 nan 8.230 nan 0.000 0.435 8 Y N 0.799 121.027 120.300 -0.120 0.000 2.193 8 Y HA -0.329 4.221 4.550 0.001 0.000 0.285 8 Y C 2.578 178.433 175.900 -0.075 0.000 1.166 8 Y CA 2.345 60.396 58.100 -0.081 0.000 1.181 8 Y CB -0.535 37.883 38.460 -0.071 0.000 0.976 8 Y HN 0.549 nan 8.280 nan 0.000 0.520 9 N N 0.323 118.962 118.700 -0.101 0.000 2.171 9 N HA -0.185 4.556 4.740 0.001 0.000 0.184 9 N C 1.928 177.344 175.510 -0.156 0.000 1.021 9 N CA 1.646 54.605 53.050 -0.152 0.000 0.854 9 N CB -0.311 38.135 38.487 -0.069 0.000 0.994 9 N HN 0.517 nan 8.380 nan 0.000 0.426 10 I N 1.093 121.582 120.570 -0.135 0.000 2.264 10 I HA -0.233 3.937 4.170 0.001 0.000 0.248 10 I C 2.506 178.574 176.117 -0.082 0.000 1.111 10 I CA 0.847 62.099 61.300 -0.080 0.000 1.382 10 I CB -0.141 37.812 38.000 -0.078 0.000 1.060 10 I HN 0.153 nan 8.210 nan 0.000 0.418 11 R N 0.541 120.960 120.500 -0.134 0.000 2.075 11 R HA -0.112 4.228 4.340 0.001 0.000 0.232 11 R C 2.026 178.231 176.300 -0.158 0.000 1.126 11 R CA 1.005 57.025 56.100 -0.133 0.000 0.963 11 R CB -0.583 29.623 30.300 -0.156 0.000 0.858 11 R HN 0.468 nan 8.270 nan 0.000 0.435 12 Q N -0.299 119.351 119.800 -0.249 0.000 2.488 12 Q HA 0.010 4.351 4.340 0.001 0.000 0.211 12 Q C 1.004 176.939 176.000 -0.109 0.000 0.967 12 Q CA 1.075 56.749 55.803 -0.216 0.000 0.926 12 Q CB 0.297 28.851 28.738 -0.307 0.000 0.992 12 Q HN 0.353 nan 8.270 nan 0.000 0.506 13 T N -1.413 113.097 114.554 -0.074 0.000 3.075 13 T HA 0.030 4.381 4.350 0.001 0.000 0.251 13 T C 0.853 175.556 174.700 0.004 0.000 0.979 13 T CA -0.008 62.077 62.100 -0.024 0.000 1.033 13 T CB 0.255 69.123 68.868 -0.001 0.000 1.104 13 T HN 0.107 nan 8.240 nan 0.000 0.473 14 S N 2.179 117.888 115.700 0.016 0.000 2.558 14 S HA 0.092 4.563 4.470 0.001 0.000 0.291 14 S C 0.030 174.663 174.600 0.055 0.000 1.306 14 S CA -0.066 58.168 58.200 0.057 0.000 1.056 14 S CB 0.120 63.361 63.200 0.068 0.000 0.836 14 S HN 0.198 nan 8.310 nan 0.000 0.504 15 R N 4.908 125.461 120.500 0.087 0.000 2.564 15 R HA 0.222 4.562 4.340 0.001 0.000 0.282 15 R C -2.143 174.254 176.300 0.163 0.000 1.573 15 R CA -1.747 54.402 56.100 0.083 0.000 1.588 15 R CB 0.937 31.262 30.300 0.041 0.000 1.154 15 R HN 0.534 nan 8.270 nan 0.000 0.606 16 P HA -0.190 nan 4.420 nan 0.000 0.218 16 P C 0.186 177.656 177.300 0.284 0.000 1.150 16 P CA 1.337 64.563 63.100 0.209 0.000 0.841 16 P CB 0.396 32.151 31.700 0.092 0.000 0.784 17 D N -0.864 119.660 120.400 0.207 0.000 2.339 17 D HA 0.084 4.725 4.640 0.001 0.000 0.217 17 D C 0.263 176.694 176.300 0.218 0.000 1.050 17 D CA 0.318 54.443 54.000 0.208 0.000 0.856 17 D CB 0.536 41.403 40.800 0.113 0.000 0.922 17 D HN 0.102 nan 8.370 nan 0.000 0.518 18 V N 2.207 122.220 119.914 0.165 0.000 2.407 18 V HA 0.241 4.362 4.120 0.001 0.000 0.291 18 V C 0.328 176.189 176.094 -0.389 0.000 1.018 18 V CA -1.066 61.217 62.300 -0.028 0.000 0.842 18 V CB 2.520 34.315 31.823 -0.047 0.000 0.996 18 V HN 0.011 nan 8.190 nan 0.000 0.426 19 I N 7.857 128.068 120.570 -0.598 0.000 2.662 19 I HA 0.162 4.333 4.170 0.001 0.000 0.285 19 I C -1.303 174.287 176.117 -0.878 0.000 1.161 19 I CA -1.296 59.212 61.300 -1.320 0.000 1.415 19 I CB 1.403 38.843 38.000 -0.935 0.000 1.385 19 I HN 0.508 nan 8.210 nan 0.000 0.552 20 P HA 0.003 nan 4.420 nan 0.000 0.237 20 P C -0.136 176.974 177.300 -0.316 0.000 1.701 20 P CA -0.248 62.594 63.100 -0.431 0.000 0.955 20 P CB -1.245 30.300 31.700 -0.258 0.000 1.937 21 T N -1.557 112.815 114.554 -0.304 0.000 2.840 21 T HA 0.098 4.449 4.350 0.001 0.000 0.276 21 T C 0.323 174.951 174.700 -0.121 0.000 0.912 21 T CA -0.484 61.495 62.100 -0.203 0.000 1.116 21 T CB -0.035 68.723 68.868 -0.184 0.000 0.895 21 T HN 0.158 nan 8.240 nan 0.000 0.570 22 Q N 3.916 123.663 119.800 -0.087 0.000 2.255 22 Q HA 0.153 4.494 4.340 0.001 0.000 0.280 22 Q C 0.738 176.712 176.000 -0.043 0.000 1.068 22 Q CA 0.002 55.775 55.803 -0.051 0.000 0.911 22 Q CB 0.274 28.995 28.738 -0.029 0.000 1.157 22 Q HN 0.666 nan 8.270 nan 0.000 0.380 23 R N 3.078 123.556 120.500 -0.037 0.000 3.815 23 R HA -0.287 4.054 4.340 0.001 0.000 0.470 23 R C 0.134 176.414 176.300 -0.034 0.000 0.241 23 R CA 1.795 57.877 56.100 -0.029 0.000 1.481 23 R CB -1.500 28.788 30.300 -0.021 0.000 0.988 23 R HN 0.924 nan 8.270 nan 0.000 0.570 24 D N 0.650 121.035 120.400 -0.025 0.000 2.407 24 D HA 0.084 4.725 4.640 0.001 0.000 0.208 24 D C -0.012 176.275 176.300 -0.022 0.000 1.083 24 D CA 0.073 54.059 54.000 -0.023 0.000 0.844 24 D CB 0.346 41.137 40.800 -0.014 0.000 0.967 24 D HN 0.052 nan 8.370 nan 0.000 0.506 25 R N 1.816 122.302 120.500 -0.022 0.000 2.491 25 R HA 0.219 4.560 4.340 0.001 0.000 0.283 25 R C -2.182 174.101 176.300 -0.029 0.000 1.072 25 R CA -1.506 54.584 56.100 -0.017 0.000 1.048 25 R CB 0.239 30.532 30.300 -0.011 0.000 0.983 25 R HN 0.254 nan 8.270 nan 0.000 0.450 26 P HA 0.013 nan 4.420 nan 0.000 0.272 26 P C -0.305 176.976 177.300 -0.033 0.000 1.230 26 P CA -0.268 62.812 63.100 -0.033 0.000 0.788 26 P CB 0.622 32.321 31.700 -0.002 0.000 0.949 27 V N 1.696 121.571 119.914 -0.065 0.000 2.470 27 V HA 0.203 4.324 4.120 0.001 0.000 0.276 27 V C 1.031 177.159 176.094 0.055 0.000 1.040 27 V CA -0.186 62.094 62.300 -0.032 0.000 1.008 27 V CB 0.032 31.773 31.823 -0.135 0.000 0.990 27 V HN 0.689 nan 8.190 nan 0.000 0.477 28 A N 6.139 129.016 122.820 0.094 0.000 2.396 28 A HA 0.563 4.884 4.320 0.001 0.000 0.279 28 A C -0.295 177.404 177.584 0.193 0.000 1.165 28 A CA -0.202 51.907 52.037 0.120 0.000 0.824 28 A CB 0.123 19.182 19.000 0.098 0.000 1.100 28 A HN 0.678 nan 8.150 nan 0.000 0.516 29 V N 3.759 123.785 119.914 0.186 0.000 2.378 29 V HA 0.422 4.543 4.120 0.001 0.000 0.288 29 V C 0.382 176.587 176.094 0.186 0.000 1.016 29 V CA -0.353 62.091 62.300 0.240 0.000 0.840 29 V CB 1.500 33.453 31.823 0.216 0.000 0.994 29 V HN 0.995 nan 8.190 nan 0.000 0.431 30 S N 4.639 120.456 115.700 0.194 0.000 2.499 30 S HA 0.784 5.255 4.470 0.001 0.000 0.279 30 S C -0.650 174.034 174.600 0.140 0.000 1.219 30 S CA -0.629 57.654 58.200 0.139 0.000 1.062 30 S CB 1.607 64.876 63.200 0.115 0.000 0.978 30 S HN 0.449 nan 8.310 nan 0.000 0.489 31 V N 2.360 122.335 119.914 0.101 0.000 2.487 31 V HA 0.801 4.922 4.120 0.001 0.000 0.298 31 V C -0.173 175.951 176.094 0.051 0.000 1.028 31 V CA -0.590 61.760 62.300 0.082 0.000 0.860 31 V CB 1.449 33.308 31.823 0.061 0.000 0.991 31 V HN 1.009 nan 8.190 nan 0.000 0.427 32 S N 5.476 121.206 115.700 0.050 0.000 2.619 32 S HA 0.731 5.202 4.470 0.001 0.000 0.280 32 S C -1.252 173.358 174.600 0.016 0.000 1.150 32 S CA -0.560 57.659 58.200 0.032 0.000 0.978 32 S CB 1.000 64.236 63.200 0.060 0.000 1.041 32 S HN 0.602 nan 8.310 nan 0.000 0.485 33 L N 4.501 125.679 121.223 -0.075 0.000 2.295 33 L HA 0.625 4.966 4.340 0.001 0.000 0.285 33 L C -0.118 176.631 176.870 -0.202 0.000 1.035 33 L CA -0.879 53.844 54.840 -0.195 0.000 0.806 33 L CB 1.395 43.096 42.059 -0.595 0.000 1.214 33 L HN 0.467 nan 8.230 nan 0.000 0.426 34 K N 4.023 124.370 120.400 -0.089 0.000 2.414 34 K HA 0.354 4.675 4.320 0.001 0.000 0.251 34 K C -0.817 175.688 176.600 -0.157 0.000 1.037 34 K CA -0.458 55.822 56.287 -0.011 0.000 0.980 34 K CB 0.844 33.468 32.500 0.207 0.000 1.280 34 K HN 0.255 nan 8.250 nan 0.000 0.451 35 F N 3.443 123.419 119.950 0.044 0.000 2.557 35 F HA -0.029 4.499 4.527 0.001 0.000 0.384 35 F C 1.715 177.603 175.800 0.147 0.000 1.057 35 F CA -0.034 58.020 58.000 0.092 0.000 1.169 35 F CB 0.262 39.266 39.000 0.007 0.000 1.070 35 F HN 0.354 nan 8.300 nan 0.000 0.554 36 I N 1.553 122.198 120.570 0.126 0.000 2.867 36 I HA 0.053 4.224 4.170 0.001 0.000 0.265 36 I C 0.717 176.761 176.117 -0.122 0.000 1.162 36 I CA 0.768 62.006 61.300 -0.102 0.000 1.471 36 I CB -0.660 37.095 38.000 -0.408 0.000 1.123 36 I HN 0.508 nan 8.210 nan 0.000 0.440 37 N N -0.023 118.736 118.700 0.098 0.000 3.043 37 N HA 0.370 5.110 4.740 0.001 0.000 0.243 37 N C -1.619 174.036 175.510 0.242 0.000 1.347 37 N CA -0.380 52.642 53.050 -0.047 0.000 0.896 37 N CB 2.346 40.757 38.487 -0.128 0.000 1.501 37 N HN -0.164 nan 8.380 nan 0.000 0.504 38 I N 3.499 124.209 120.570 0.234 0.000 2.437 38 I HA 0.248 4.419 4.170 0.001 0.000 0.279 38 I C 1.223 177.419 176.117 0.132 0.000 1.028 38 I CA -0.341 61.023 61.300 0.108 0.000 1.142 38 I CB 1.376 39.349 38.000 -0.045 0.000 1.266 38 I HN 0.450 nan 8.210 nan 0.000 0.461 39 L N 3.723 124.998 121.223 0.088 0.000 2.127 39 L HA 0.215 4.556 4.340 0.001 0.000 0.203 39 L C 0.795 177.746 176.870 0.135 0.000 1.080 39 L CA 0.960 55.869 54.840 0.115 0.000 0.768 39 L CB 0.041 42.146 42.059 0.076 0.000 0.924 39 L HN 0.544 nan 8.230 nan 0.000 0.444 40 E N -0.380 119.862 120.200 0.069 0.000 2.308 40 E HA 0.546 4.897 4.350 0.001 0.000 0.275 40 E C -1.671 174.939 176.600 0.017 0.000 0.890 40 E CA -0.391 56.059 56.400 0.083 0.000 0.754 40 E CB 2.786 32.531 29.700 0.074 0.000 1.207 40 E HN -0.246 nan 8.360 nan 0.000 0.426 41 V N 3.909 123.866 119.914 0.073 0.000 2.760 41 V HA 0.428 4.549 4.120 0.001 0.000 0.309 41 V C -0.866 175.301 176.094 0.122 0.000 1.077 41 V CA -0.939 61.398 62.300 0.062 0.000 0.910 41 V CB 2.144 33.976 31.823 0.015 0.000 1.008 41 V HN 0.647 nan 8.190 nan 0.000 0.424 42 N N 2.513 121.271 118.700 0.096 0.000 2.569 42 N HA 0.291 5.032 4.740 0.001 0.000 0.254 42 N C 0.436 175.992 175.510 0.076 0.000 1.004 42 N CA -0.337 52.763 53.050 0.085 0.000 0.904 42 N CB 1.977 40.503 38.487 0.066 0.000 1.165 42 N HN 0.666 nan 8.380 nan 0.000 0.513 43 E N 2.145 122.391 120.200 0.076 0.000 2.515 43 E HA 0.037 4.388 4.350 0.001 0.000 0.201 43 E C 1.003 177.627 176.600 0.040 0.000 1.071 43 E CA 0.795 57.228 56.400 0.054 0.000 0.880 43 E CB 0.396 30.126 29.700 0.050 0.000 0.828 43 E HN 0.657 nan 8.360 nan 0.000 0.540 44 I N -0.941 119.654 120.570 0.042 0.000 3.565 44 I HA -0.083 4.087 4.170 0.001 0.000 0.287 44 I C 1.934 178.072 176.117 0.034 0.000 1.193 44 I CA 0.964 62.284 61.300 0.033 0.000 1.402 44 I CB 0.346 38.364 38.000 0.031 0.000 1.284 44 I HN 0.106 nan 8.210 nan 0.000 0.454 45 T N -2.708 111.870 114.554 0.039 0.000 3.081 45 T HA 0.128 4.478 4.350 0.001 0.000 0.250 45 T C 0.611 175.338 174.700 0.046 0.000 1.100 45 T CA -0.177 61.947 62.100 0.039 0.000 1.038 45 T CB -0.178 68.713 68.868 0.038 0.000 0.962 45 T HN 0.231 nan 8.240 nan 0.000 0.516 46 N N 2.211 120.941 118.700 0.051 0.000 2.708 46 N HA -0.125 4.616 4.740 0.001 0.000 0.255 46 N C -0.953 174.600 175.510 0.073 0.000 1.046 46 N CA 0.864 53.949 53.050 0.059 0.000 0.715 46 N CB -1.092 37.425 38.487 0.051 0.000 0.895 46 N HN 0.753 nan 8.380 nan 0.000 0.545 47 E N -0.573 119.672 120.200 0.076 0.000 2.317 47 E HA 0.683 5.034 4.350 0.001 0.000 0.270 47 E C -0.338 176.312 176.600 0.083 0.000 0.885 47 E CA -1.026 55.423 56.400 0.083 0.000 0.760 47 E CB 2.648 32.385 29.700 0.062 0.000 1.227 47 E HN 0.142 nan 8.360 nan 0.000 0.434 48 V N -0.983 118.990 119.914 0.099 0.000 2.925 48 V HA 0.590 4.711 4.120 0.001 0.000 0.311 48 V C -1.304 174.852 176.094 0.103 0.000 1.104 48 V CA -0.842 61.494 62.300 0.060 0.000 0.954 48 V CB 2.143 33.955 31.823 -0.017 0.000 1.022 48 V HN 0.653 nan 8.190 nan 0.000 0.427 49 D N 2.775 123.209 120.400 0.057 0.000 2.414 49 D HA 0.644 5.285 4.640 0.001 0.000 0.232 49 D C -0.667 175.700 176.300 0.113 0.000 1.070 49 D CA 0.041 54.088 54.000 0.079 0.000 0.839 49 D CB 1.692 42.519 40.800 0.045 0.000 1.079 49 D HN 0.601 nan 8.370 nan 0.000 0.521 50 V N 2.678 122.739 119.914 0.245 0.000 3.019 50 V HA 0.573 4.693 4.120 0.001 0.000 0.317 50 V C -0.019 176.273 176.094 0.331 0.000 1.094 50 V CA -0.915 61.574 62.300 0.316 0.000 1.000 50 V CB 2.324 34.420 31.823 0.454 0.000 1.060 50 V HN 0.316 nan 8.190 nan 0.000 0.443 51 V N 3.344 123.430 119.914 0.287 0.000 2.444 51 V HA 0.691 4.812 4.120 0.001 0.000 0.294 51 V C -0.851 175.329 176.094 0.143 0.000 1.022 51 V CA -0.378 61.979 62.300 0.095 0.000 0.850 51 V CB 1.163 32.997 31.823 0.017 0.000 0.992 51 V HN 0.808 nan 8.190 nan 0.000 0.426 52 F N 1.927 121.867 119.950 -0.016 0.000 2.645 52 F HA 0.772 5.300 4.527 0.001 0.000 0.310 52 F C -1.688 174.102 175.800 -0.016 0.000 1.102 52 F CA -1.501 56.394 58.000 -0.175 0.000 0.952 52 F CB 1.350 40.109 39.000 -0.401 0.000 1.326 52 F HN 0.304 nan 8.300 nan 0.000 0.456 53 W N 2.764 124.064 121.300 0.000 0.000 2.311 53 W HA 0.391 5.052 4.660 0.001 0.000 0.317 53 W C -0.088 176.445 176.519 0.023 0.000 1.065 53 W CA -0.885 56.413 57.345 -0.080 0.000 1.364 53 W CB 1.191 30.601 29.460 -0.084 0.000 1.233 53 W HN 0.731 nan 8.180 nan 0.000 0.409 54 Q N 3.384 123.312 119.800 0.213 0.000 2.664 54 Q HA 0.078 4.419 4.340 0.001 0.000 0.223 54 Q C 0.072 176.111 176.000 0.064 0.000 1.298 54 Q CA -0.044 55.881 55.803 0.203 0.000 0.965 54 Q CB 0.223 29.108 28.738 0.245 0.000 1.510 54 Q HN 0.392 nan 8.270 nan 0.000 0.567 55 Q N 2.262 122.114 119.800 0.088 0.000 2.244 55 Q HA 0.072 4.412 4.340 0.001 0.000 0.276 55 Q C -0.671 175.380 176.000 0.085 0.000 1.122 55 Q CA 0.497 56.333 55.803 0.056 0.000 0.920 55 Q CB 0.533 29.320 28.738 0.081 0.000 1.186 55 Q HN 0.396 nan 8.270 nan 0.000 0.393 56 T N 2.148 116.768 114.554 0.109 0.000 2.841 56 T HA 0.515 4.866 4.350 0.001 0.000 0.283 56 T C -0.298 174.547 174.700 0.243 0.000 1.000 56 T CA -0.641 61.601 62.100 0.237 0.000 0.977 56 T CB 1.723 70.814 68.868 0.372 0.000 0.979 56 T HN 0.360 nan 8.240 nan 0.000 0.446 57 T N 3.200 117.922 114.554 0.279 0.000 2.971 57 T HA 0.676 5.026 4.350 0.001 0.000 0.304 57 T C -1.304 173.595 174.700 0.332 0.000 1.038 57 T CA -0.911 61.277 62.100 0.146 0.000 1.007 57 T CB 0.957 69.860 68.868 0.059 0.000 1.055 57 T HN 0.794 nan 8.240 nan 0.000 0.451 58 W N 1.143 122.513 121.300 0.118 0.000 2.940 58 W HA 0.842 5.502 4.660 0.001 0.000 0.394 58 W C -1.235 175.354 176.519 0.116 0.000 1.155 58 W CA -1.028 56.399 57.345 0.136 0.000 1.165 58 W CB 0.862 30.457 29.460 0.226 0.000 1.492 58 W HN 0.588 nan 8.180 nan 0.000 0.593 59 S N 0.688 116.606 115.700 0.364 0.000 2.542 59 S HA 0.464 4.935 4.470 0.001 0.000 0.293 59 S C -1.990 172.780 174.600 0.283 0.000 1.089 59 S CA -0.465 57.840 58.200 0.175 0.000 0.961 59 S CB 1.308 64.569 63.200 0.103 0.000 1.062 59 S HN 0.528 nan 8.310 nan 0.000 0.483 60 D N 2.552 123.059 120.400 0.178 0.000 2.336 60 D HA 0.324 4.965 4.640 0.001 0.000 0.248 60 D C 0.989 177.349 176.300 0.100 0.000 1.326 60 D CA -0.434 53.673 54.000 0.179 0.000 0.973 60 D CB 0.841 41.807 40.800 0.277 0.000 1.255 60 D HN 0.454 nan 8.370 nan 0.000 0.558 61 R N 0.654 121.190 120.500 0.062 0.000 2.096 61 R HA -0.119 4.222 4.340 0.001 0.000 0.240 61 R C 1.897 178.231 176.300 0.057 0.000 1.139 61 R CA 1.954 58.080 56.100 0.042 0.000 0.952 61 R CB -1.170 29.142 30.300 0.020 0.000 0.854 61 R HN 0.564 nan 8.270 nan 0.000 0.436 62 T N -0.636 113.951 114.554 0.055 0.000 2.918 62 T HA -0.096 4.254 4.350 0.001 0.000 0.271 62 T C 1.867 176.623 174.700 0.092 0.000 1.104 62 T CA 1.054 63.190 62.100 0.059 0.000 1.114 62 T CB -0.268 68.624 68.868 0.040 0.000 0.855 62 T HN 0.196 nan 8.240 nan 0.000 0.518 63 L N 0.175 121.474 121.223 0.127 0.000 2.529 63 L HA 0.444 4.785 4.340 0.001 0.000 0.223 63 L C 1.857 178.919 176.870 0.319 0.000 1.113 63 L CA -0.267 54.687 54.840 0.190 0.000 0.861 63 L CB -0.611 41.566 42.059 0.197 0.000 1.012 63 L HN 0.303 nan 8.230 nan 0.000 0.461 64 A N 0.853 123.798 122.820 0.208 0.000 2.475 64 A HA 0.197 4.518 4.320 0.001 0.000 0.239 64 A C -0.646 177.135 177.584 0.328 0.000 1.087 64 A CA 0.365 52.496 52.037 0.157 0.000 0.779 64 A CB -0.103 18.908 19.000 0.018 0.000 1.036 64 A HN 0.447 nan 8.150 nan 0.000 0.506 65 W N -0.219 121.078 121.300 -0.004 0.000 3.161 65 W HA 0.490 5.151 4.660 0.001 0.000 0.314 65 W C -1.339 175.174 176.519 -0.011 0.000 1.245 65 W CA -0.668 56.676 57.345 -0.001 0.000 1.191 65 W CB 0.716 30.180 29.460 0.008 0.000 1.392 65 W HN 0.606 nan 8.180 nan 0.000 0.568 66 D N 1.914 122.411 120.400 0.162 0.000 2.338 66 D HA 0.125 4.766 4.640 0.001 0.000 0.255 66 D C 0.560 176.905 176.300 0.075 0.000 1.237 66 D CA 0.526 54.540 54.000 0.022 0.000 0.883 66 D CB 1.091 41.920 40.800 0.049 0.000 1.087 66 D HN 0.494 nan 8.370 nan 0.000 0.485 67 S N 1.307 116.930 115.700 -0.128 0.000 2.573 67 S HA -0.004 4.467 4.470 0.001 0.000 0.244 67 S C 1.494 176.054 174.600 -0.066 0.000 0.984 67 S CA -0.324 57.858 58.200 -0.029 0.000 1.001 67 S CB 0.061 63.154 63.200 -0.180 0.000 0.788 67 S HN 0.364 nan 8.310 nan 0.000 0.456 68 S N 1.083 116.679 115.700 -0.173 0.000 2.489 68 S HA -0.019 4.452 4.470 0.001 0.000 0.228 68 S C 0.911 175.307 174.600 -0.341 0.000 0.995 68 S CA 0.353 58.361 58.200 -0.321 0.000 0.934 68 S CB -0.507 62.378 63.200 -0.526 0.000 0.771 68 S HN 0.715 nan 8.310 nan 0.000 0.522 69 H N 0.885 119.991 119.070 0.061 0.000 3.052 69 H HA 0.462 5.019 4.556 0.001 0.000 0.257 69 H C 0.067 175.441 175.328 0.076 0.000 1.193 69 H CA 0.161 56.243 56.048 0.057 0.000 1.072 69 H CB 0.346 30.137 29.762 0.048 0.000 1.685 69 H HN 0.568 nan 8.280 nan 0.000 0.630 70 S N -0.534 115.276 115.700 0.184 0.000 2.596 70 S HA 0.550 5.021 4.470 0.001 0.000 0.270 70 S C -3.234 171.491 174.600 0.210 0.000 1.155 70 S CA -1.666 56.648 58.200 0.189 0.000 0.827 70 S CB 2.849 66.179 63.200 0.217 0.000 1.130 70 S HN -0.233 nan 8.310 nan 0.000 0.467 71 P HA 0.136 nan 4.420 nan 0.000 0.266 71 P C -0.180 177.329 177.300 0.349 0.000 1.193 71 P CA 0.077 63.302 63.100 0.209 0.000 0.770 71 P CB 0.238 32.039 31.700 0.167 0.000 0.836 72 D N 1.451 121.961 120.400 0.184 0.000 2.388 72 D HA 0.053 4.694 4.640 0.001 0.000 0.221 72 D C 0.060 176.412 176.300 0.085 0.000 1.133 72 D CA 0.207 54.220 54.000 0.021 0.000 0.831 72 D CB 0.491 41.204 40.800 -0.145 0.000 0.962 72 D HN 0.401 nan 8.370 nan 0.000 0.502 73 Q N 0.310 120.290 119.800 0.300 0.000 2.386 73 Q HA 0.434 4.774 4.340 0.001 0.000 0.274 73 Q C -1.600 174.540 176.000 0.233 0.000 1.011 73 Q CA -0.860 55.096 55.803 0.254 0.000 0.867 73 Q CB 3.352 32.146 28.738 0.093 0.000 1.409 73 Q HN 0.113 nan 8.270 nan 0.000 0.395 74 V N -1.588 118.440 119.914 0.191 0.000 3.087 74 V HA 0.690 4.810 4.120 0.001 0.000 0.306 74 V C -0.721 175.396 176.094 0.037 0.000 1.187 74 V CA -0.819 61.525 62.300 0.073 0.000 0.999 74 V CB 2.188 34.004 31.823 -0.011 0.000 1.049 74 V HN 0.650 nan 8.190 nan 0.000 0.431 75 S N 1.939 117.644 115.700 0.008 0.000 2.430 75 S HA 0.715 5.186 4.470 0.001 0.000 0.289 75 S C -0.274 174.317 174.600 -0.014 0.000 1.143 75 S CA -0.423 57.776 58.200 -0.002 0.000 1.067 75 S CB 1.007 64.203 63.200 -0.007 0.000 0.964 75 S HN 0.758 nan 8.310 nan 0.000 0.485 76 V N 6.005 125.908 119.914 -0.017 0.000 2.628 76 V HA 0.422 4.543 4.120 0.001 0.000 0.306 76 V C -2.384 173.687 176.094 -0.039 0.000 1.045 76 V CA -2.417 59.867 62.300 -0.027 0.000 0.905 76 V CB 1.802 33.613 31.823 -0.021 0.000 0.997 76 V HN 0.538 nan 8.190 nan 0.000 0.436 77 P HA 0.152 nan 4.420 nan 0.000 0.266 77 P C 1.165 178.410 177.300 -0.091 0.000 1.195 77 P CA 0.005 63.068 63.100 -0.061 0.000 0.768 77 P CB 0.416 32.089 31.700 -0.044 0.000 0.838 78 I N 0.694 121.164 120.570 -0.168 0.000 2.567 78 I HA -0.200 3.971 4.170 0.001 0.000 0.257 78 I C 1.501 177.542 176.117 -0.127 0.000 1.184 78 I CA 1.691 62.856 61.300 -0.225 0.000 1.451 78 I CB -0.804 36.915 38.000 -0.468 0.000 1.089 78 I HN 0.210 nan 8.210 nan 0.000 0.441 79 S N 0.837 116.482 115.700 -0.092 0.000 2.447 79 S HA -0.046 4.424 4.470 0.001 0.000 0.233 79 S C 1.615 176.199 174.600 -0.027 0.000 1.006 79 S CA 1.033 59.199 58.200 -0.056 0.000 0.957 79 S CB -0.645 62.529 63.200 -0.044 0.000 0.773 79 S HN 0.570 nan 8.310 nan 0.000 0.507 80 S N 1.086 116.773 115.700 -0.020 0.000 2.614 80 S HA 0.504 4.975 4.470 0.001 0.000 0.230 80 S C -0.117 174.504 174.600 0.036 0.000 0.952 80 S CA -0.462 57.739 58.200 0.001 0.000 0.949 80 S CB -0.263 62.932 63.200 -0.009 0.000 0.786 80 S HN 0.411 nan 8.310 nan 0.000 0.478 81 L N 0.152 121.404 121.223 0.048 0.000 2.445 81 L HA 0.531 4.872 4.340 0.001 0.000 0.262 81 L C -0.836 176.123 176.870 0.148 0.000 0.974 81 L CA -0.954 53.967 54.840 0.135 0.000 0.822 81 L CB 1.440 43.601 42.059 0.170 0.000 1.339 81 L HN 0.316 nan 8.230 nan 0.000 0.409 82 W N 3.379 124.727 121.300 0.080 0.000 2.193 82 W HA 0.489 5.150 4.660 0.002 0.000 0.338 82 W C -1.096 175.396 176.519 -0.045 0.000 1.310 82 W CA 0.151 57.501 57.345 0.008 0.000 1.243 82 W CB 0.643 30.097 29.460 -0.010 0.000 1.165 82 W HN 0.149 nan 8.180 nan 0.000 0.566 83 V N 7.735 126.829 119.914 -1.366 0.000 2.789 83 V HA 0.334 4.455 4.120 0.001 0.000 0.311 83 V C -2.027 172.923 176.094 -1.906 0.000 1.073 83 V CA -2.240 59.214 62.300 -1.411 0.000 0.921 83 V CB 2.096 33.560 31.823 -0.598 0.000 1.009 83 V HN 0.444 nan 8.190 nan 0.000 0.426 84 P HA 0.121 nan 4.420 nan 0.000 0.267 84 P C -0.428 176.647 177.300 -0.374 0.000 1.209 84 P CA -0.135 62.437 63.100 -0.880 0.000 0.763 84 P CB 0.224 31.610 31.700 -0.522 0.000 0.816 85 D N 4.768 125.098 120.400 -0.118 0.000 2.885 85 D HA -0.005 4.636 4.640 0.001 0.000 0.234 85 D C -0.018 176.350 176.300 0.112 0.000 1.129 85 D CA 0.097 54.107 54.000 0.017 0.000 0.991 85 D CB -0.480 40.393 40.800 0.123 0.000 1.137 85 D HN 0.267 nan 8.370 nan 0.000 0.459 86 L N 0.220 121.477 121.223 0.058 0.000 2.452 86 L HA 0.475 4.816 4.340 0.001 0.000 0.267 86 L C 0.663 177.592 176.870 0.098 0.000 1.188 86 L CA -0.355 54.546 54.840 0.102 0.000 0.821 86 L CB 0.743 42.842 42.059 0.067 0.000 1.102 86 L HN 0.295 nan 8.230 nan 0.000 0.470 87 A N 1.559 124.447 122.820 0.113 0.000 2.594 87 A HA 0.785 5.106 4.320 0.001 0.000 0.295 87 A C -1.011 176.593 177.584 0.033 0.000 1.071 87 A CA -0.488 51.594 52.037 0.075 0.000 0.685 87 A CB 1.575 20.624 19.000 0.081 0.000 1.285 87 A HN 0.725 nan 8.150 nan 0.000 0.405 88 A N 0.615 123.478 122.820 0.071 0.000 2.252 88 A HA 0.584 4.905 4.320 0.001 0.000 0.309 88 A C 0.220 177.934 177.584 0.216 0.000 1.285 88 A CA -0.455 51.648 52.037 0.110 0.000 0.900 88 A CB -0.401 18.802 19.000 0.339 0.000 1.157 88 A HN 0.875 nan 8.150 nan 0.000 0.536 89 Y N 1.985 122.402 120.300 0.195 0.000 2.224 89 Y HA -0.210 4.341 4.550 0.001 0.000 0.289 89 Y C 1.988 177.989 175.900 0.169 0.000 1.146 89 Y CA 1.115 59.343 58.100 0.214 0.000 1.182 89 Y CB 0.087 38.684 38.460 0.228 0.000 0.983 89 Y HN 0.839 nan 8.280 nan 0.000 0.524 90 N N 0.660 119.557 118.700 0.327 0.000 2.251 90 N HA 0.161 4.901 4.740 0.001 0.000 0.217 90 N C -0.252 175.425 175.510 0.278 0.000 1.124 90 N CA 0.167 53.374 53.050 0.261 0.000 0.843 90 N CB 0.022 38.639 38.487 0.218 0.000 1.024 90 N HN 0.028 nan 8.380 nan 0.000 0.501 91 A N 1.306 124.272 122.820 0.242 0.000 2.409 91 A HA 0.423 4.744 4.320 0.001 0.000 0.262 91 A C 1.059 178.619 177.584 -0.041 0.000 1.113 91 A CA -0.700 51.356 52.037 0.032 0.000 0.790 91 A CB -0.126 18.813 19.000 -0.102 0.000 1.046 91 A HN 0.484 nan 8.150 nan 0.000 0.496 92 I N 0.871 121.387 120.570 -0.090 0.000 3.889 92 I HA 0.348 4.518 4.170 0.001 0.000 0.332 92 I C 0.306 176.366 176.117 -0.094 0.000 1.493 92 I CA 0.185 61.450 61.300 -0.058 0.000 1.158 92 I CB -0.268 37.723 38.000 -0.015 0.000 1.117 92 I HN 0.431 nan 8.210 nan 0.000 0.411 93 S N 0.197 115.806 115.700 -0.151 0.000 2.537 93 S HA 0.432 4.903 4.470 0.001 0.000 0.270 93 S C -0.745 173.764 174.600 -0.152 0.000 1.142 93 S CA -0.900 57.217 58.200 -0.138 0.000 0.870 93 S CB 2.018 65.134 63.200 -0.140 0.000 1.112 93 S HN 0.287 nan 8.310 nan 0.000 0.466 94 K N 2.208 122.539 120.400 -0.115 0.000 2.414 94 K HA 0.301 4.622 4.320 0.001 0.000 0.272 94 K C -2.188 174.347 176.600 -0.108 0.000 0.993 94 K CA -1.459 54.764 56.287 -0.106 0.000 0.964 94 K CB 0.273 32.723 32.500 -0.083 0.000 0.925 94 K HN 0.515 nan 8.250 nan 0.000 0.487 95 P HA 0.021 nan 4.420 nan 0.000 0.276 95 P C -1.324 175.932 177.300 -0.073 0.000 1.235 95 P CA 0.136 63.190 63.100 -0.077 0.000 0.772 95 P CB 0.847 32.529 31.700 -0.031 0.000 0.871 96 E N 2.699 122.846 120.200 -0.088 0.000 2.073 96 E HA 0.272 4.622 4.350 0.001 0.000 0.269 96 E C -0.794 175.756 176.600 -0.084 0.000 0.917 96 E CA -0.811 55.545 56.400 -0.073 0.000 0.757 96 E CB 0.751 30.411 29.700 -0.067 0.000 1.111 96 E HN 0.158 nan 8.360 nan 0.000 0.410 97 V N 7.162 127.041 119.914 -0.058 0.000 2.405 97 V HA 0.033 4.154 4.120 0.001 0.000 0.264 97 V C 1.214 177.284 176.094 -0.040 0.000 1.048 97 V CA 0.080 62.349 62.300 -0.053 0.000 0.966 97 V CB 0.658 32.477 31.823 -0.007 0.000 1.015 97 V HN 0.809 nan 8.190 nan 0.000 0.477 98 L N 3.897 125.091 121.223 -0.048 0.000 2.492 98 L HA 0.096 4.437 4.340 0.001 0.000 0.223 98 L C 1.213 178.070 176.870 -0.022 0.000 1.132 98 L CA 0.441 55.264 54.840 -0.028 0.000 0.850 98 L CB -0.367 41.680 42.059 -0.019 0.000 0.966 98 L HN 0.838 nan 8.230 nan 0.000 0.454 99 T N -3.965 110.571 114.554 -0.030 0.000 2.940 99 T HA 0.516 4.867 4.350 0.001 0.000 0.288 99 T C -2.639 172.057 174.700 -0.007 0.000 1.045 99 T CA -2.204 59.876 62.100 -0.034 0.000 1.018 99 T CB 1.293 70.113 68.868 -0.080 0.000 1.151 99 T HN -0.302 nan 8.240 nan 0.000 0.529 100 P HA 0.121 nan 4.420 nan 0.000 0.260 100 P C -0.426 176.909 177.300 0.058 0.000 1.185 100 P CA 0.087 63.193 63.100 0.010 0.000 0.763 100 P CB 0.063 31.759 31.700 -0.007 0.000 0.776 101 Q N 2.847 122.686 119.800 0.065 0.000 3.184 101 Q HA 0.205 4.546 4.340 0.001 0.000 0.288 101 Q C -0.417 175.598 176.000 0.026 0.000 1.412 101 Q CA 0.078 55.950 55.803 0.115 0.000 0.991 101 Q CB -0.300 28.472 28.738 0.056 0.000 1.688 101 Q HN 0.438 nan 8.270 nan 0.000 0.554 102 L N 0.637 121.914 121.223 0.090 0.000 2.362 102 L HA 0.740 5.080 4.340 0.001 0.000 0.275 102 L C -0.268 176.648 176.870 0.075 0.000 0.998 102 L CA -0.900 53.952 54.840 0.020 0.000 0.820 102 L CB 1.676 43.743 42.059 0.013 0.000 1.270 102 L HN 0.293 nan 8.230 nan 0.000 0.415 103 A N 2.769 125.580 122.820 -0.015 0.000 2.269 103 A HA 0.840 5.161 4.320 0.001 0.000 0.327 103 A C -0.661 176.926 177.584 0.005 0.000 1.112 103 A CA -0.573 51.487 52.037 0.040 0.000 0.865 103 A CB 1.333 20.301 19.000 -0.053 0.000 1.227 103 A HN 0.681 nan 8.150 nan 0.000 0.498 104 R N -0.130 120.363 120.500 -0.012 0.000 2.338 104 R HA 0.578 4.919 4.340 0.001 0.000 0.317 104 R C -1.612 174.667 176.300 -0.034 0.000 0.968 104 R CA -0.120 55.970 56.100 -0.017 0.000 0.849 104 R CB 1.227 31.511 30.300 -0.026 0.000 1.128 104 R HN 0.456 nan 8.270 nan 0.000 0.448 105 V N 5.116 125.053 119.914 0.038 0.000 2.448 105 V HA 0.459 4.580 4.120 0.001 0.000 0.295 105 V C -0.385 175.820 176.094 0.186 0.000 1.025 105 V CA -0.934 61.418 62.300 0.086 0.000 0.859 105 V CB 1.823 33.744 31.823 0.162 0.000 0.988 105 V HN 0.487 nan 8.190 nan 0.000 0.431 106 V N 3.604 123.538 119.914 0.034 0.000 2.539 106 V HA 0.219 4.340 4.120 0.001 0.000 0.292 106 V C 1.606 177.418 176.094 -0.469 0.000 1.045 106 V CA 0.405 62.634 62.300 -0.118 0.000 0.945 106 V CB 1.715 33.452 31.823 -0.144 0.000 0.993 106 V HN 1.103 nan 8.190 nan 0.000 0.464 107 S N 2.102 117.144 115.700 -1.096 0.000 2.461 107 S HA -0.227 4.244 4.470 0.001 0.000 0.249 107 S C 0.999 175.101 174.600 -0.829 0.000 1.012 107 S CA 1.794 58.870 58.200 -1.873 0.000 0.982 107 S CB -0.496 61.775 63.200 -1.549 0.000 0.764 107 S HN 0.976 nan 8.310 nan 0.000 0.506 108 D N -0.727 119.404 120.400 -0.447 0.000 2.427 108 D HA 0.327 4.968 4.640 0.001 0.000 0.224 108 D C 1.328 177.552 176.300 -0.126 0.000 1.157 108 D CA 0.319 54.175 54.000 -0.239 0.000 0.828 108 D CB -0.389 40.301 40.800 -0.183 0.000 0.974 108 D HN 0.556 nan 8.370 nan 0.000 0.498 109 G N 0.285 109.032 108.800 -0.089 0.000 2.225 109 G HA2 -0.281 3.679 3.960 0.001 0.000 0.254 109 G HA3 -0.281 3.679 3.960 0.001 0.000 0.254 109 G C 0.123 175.001 174.900 -0.036 0.000 0.988 109 G CA -0.134 44.965 45.100 -0.002 0.000 0.625 109 G HN 0.369 nan 8.290 nan 0.000 0.527 110 E N 0.653 120.800 120.200 -0.088 0.000 2.417 110 E HA 0.374 4.725 4.350 0.001 0.000 0.261 110 E C 0.122 176.601 176.600 -0.201 0.000 1.000 110 E CA 0.297 56.620 56.400 -0.129 0.000 0.919 110 E CB 1.620 31.251 29.700 -0.115 0.000 0.955 110 E HN 0.285 nan 8.360 nan 0.000 0.455 111 V N 4.682 124.352 119.914 -0.406 0.000 2.604 111 V HA 0.385 4.506 4.120 0.001 0.000 0.305 111 V C -0.415 175.258 176.094 -0.701 0.000 1.043 111 V CA -0.944 60.986 62.300 -0.617 0.000 0.888 111 V CB 1.809 33.013 31.823 -1.032 0.000 0.995 111 V HN 0.440 nan 8.190 nan 0.000 0.429 112 L N 4.949 125.914 121.223 -0.430 0.000 2.410 112 L HA 0.715 5.056 4.340 0.001 0.000 0.270 112 L C -1.740 175.084 176.870 -0.077 0.000 0.983 112 L CA -0.363 54.330 54.840 -0.246 0.000 0.822 112 L CB 1.758 43.742 42.059 -0.126 0.000 1.285 112 L HN 0.640 nan 8.230 nan 0.000 0.409 113 Y N 5.892 126.114 120.300 -0.130 0.000 2.373 113 Y HA 0.680 5.230 4.550 0.001 0.000 0.336 113 Y C -1.235 174.674 175.900 0.014 0.000 0.979 113 Y CA -1.428 56.665 58.100 -0.012 0.000 1.080 113 Y CB 1.990 40.537 38.460 0.145 0.000 1.190 113 Y HN 0.736 nan 8.280 nan 0.000 0.446 114 M N 10.299 129.675 119.600 -0.374 0.000 2.073 114 M HA 0.355 4.836 4.480 0.001 0.000 0.218 114 M C -3.075 172.926 176.300 -0.498 0.000 0.949 114 M CA -1.504 53.566 55.300 -0.383 0.000 0.722 114 M CB 1.038 33.489 32.600 -0.248 0.000 1.762 114 M HN 0.392 nan 8.290 nan 0.000 0.348 115 P HA 0.270 nan 4.420 nan 0.000 0.282 115 P C -0.895 176.267 177.300 -0.230 0.000 1.259 115 P CA -0.298 62.543 63.100 -0.433 0.000 0.826 115 P CB 1.682 33.103 31.700 -0.466 0.000 1.064 116 S N 1.523 117.143 115.700 -0.132 0.000 2.480 116 S HA 0.541 5.011 4.470 0.001 0.000 0.286 116 S C -0.288 174.220 174.600 -0.153 0.000 1.180 116 S CA -0.689 57.540 58.200 0.048 0.000 1.075 116 S CB -0.557 62.762 63.200 0.198 0.000 0.996 116 S HN 0.280 nan 8.310 nan 0.000 0.487 117 I N 3.828 124.161 120.570 -0.396 0.000 2.608 117 I HA 0.522 4.693 4.170 0.001 0.000 0.295 117 I C -0.062 175.748 176.117 -0.512 0.000 1.049 117 I CA -0.863 60.136 61.300 -0.502 0.000 1.063 117 I CB 2.280 39.869 38.000 -0.686 0.000 1.248 117 I HN 0.582 nan 8.210 nan 0.000 0.424 118 R N 4.946 125.298 120.500 -0.246 0.000 2.437 118 R HA 0.590 4.931 4.340 0.001 0.000 0.310 118 R C -1.226 175.024 176.300 -0.083 0.000 0.955 118 R CA -0.349 55.685 56.100 -0.111 0.000 0.851 118 R CB 1.588 31.853 30.300 -0.059 0.000 1.161 118 R HN 0.720 nan 8.270 nan 0.000 0.446 119 Q N 2.729 122.526 119.800 -0.005 0.000 2.391 119 Q HA 0.308 4.649 4.340 0.001 0.000 0.279 119 Q C -1.621 174.177 176.000 -0.337 0.000 1.028 119 Q CA -0.957 54.720 55.803 -0.210 0.000 0.836 119 Q CB 2.174 30.718 28.738 -0.322 0.000 1.414 119 Q HN 0.594 nan 8.270 nan 0.000 0.397 120 R N 1.981 122.238 120.500 -0.406 0.000 2.368 120 R HA 0.576 4.917 4.340 0.001 0.000 0.302 120 R C -1.425 174.603 176.300 -0.454 0.000 1.002 120 R CA 0.017 55.961 56.100 -0.260 0.000 0.929 120 R CB 0.648 30.879 30.300 -0.116 0.000 1.073 120 R HN 0.408 nan 8.270 nan 0.000 0.464 121 F N 0.494 120.467 119.950 0.039 0.000 2.593 121 F HA 0.369 4.897 4.527 0.001 0.000 0.320 121 F C 0.206 176.023 175.800 0.029 0.000 1.060 121 F CA -0.803 57.218 58.000 0.035 0.000 0.940 121 F CB 2.308 41.323 39.000 0.026 0.000 1.268 121 F HN 0.339 nan 8.300 nan 0.000 0.475 122 S N 1.844 117.690 115.700 0.244 0.000 2.448 122 S HA 0.754 5.225 4.470 0.001 0.000 0.320 122 S C -0.808 173.873 174.600 0.136 0.000 1.071 122 S CA -0.354 57.934 58.200 0.148 0.000 1.113 122 S CB -0.302 62.966 63.200 0.113 0.000 0.972 122 S HN 0.849 nan 8.310 nan 0.000 0.465 123 c N 2.367 121.031 118.600 0.107 0.000 3.320 123 c HA 0.614 5.185 4.570 0.001 0.000 0.335 123 c C -0.713 173.417 174.090 0.066 0.000 1.430 123 c CA -1.040 55.335 56.329 0.076 0.000 1.271 123 c CB 0.581 43.123 42.510 0.053 0.000 1.609 123 c HN 0.634 nan 8.230 nan 0.000 0.457 124 D N 0.664 121.094 120.400 0.049 0.000 2.363 124 D HA 0.320 4.961 4.640 0.001 0.000 0.263 124 D C 0.711 177.034 176.300 0.039 0.000 1.258 124 D CA 0.262 54.283 54.000 0.035 0.000 0.907 124 D CB 1.040 41.851 40.800 0.017 0.000 1.107 124 D HN 0.470 nan 8.370 nan 0.000 0.495 125 V N 2.811 122.745 119.914 0.034 0.000 3.578 125 V HA -0.002 4.119 4.120 0.001 0.000 0.290 125 V C 0.947 177.017 176.094 -0.040 0.000 1.376 125 V CA 0.149 62.461 62.300 0.019 0.000 1.083 125 V CB -0.365 31.497 31.823 0.064 0.000 0.911 125 V HN 0.611 nan 8.190 nan 0.000 0.433 126 S N 0.977 116.659 115.700 -0.030 0.000 2.568 126 S HA 0.413 4.884 4.470 0.001 0.000 0.282 126 S C 1.373 175.929 174.600 -0.074 0.000 1.338 126 S CA 0.515 58.693 58.200 -0.038 0.000 1.045 126 S CB 0.915 64.102 63.200 -0.022 0.000 0.873 126 S HN 1.333 nan 8.310 nan 0.000 0.516 127 G N 0.794 109.553 108.800 -0.069 0.000 2.168 127 G HA2 -0.295 3.665 3.960 0.001 0.000 0.263 127 G HA3 -0.295 3.665 3.960 0.001 0.000 0.263 127 G C 0.606 175.425 174.900 -0.136 0.000 0.977 127 G CA 0.264 45.312 45.100 -0.086 0.000 0.659 127 G HN 1.446 nan 8.290 nan 0.000 0.533 128 V N 0.253 120.068 119.914 -0.165 0.000 2.720 128 V HA -0.006 4.115 4.120 0.001 0.000 0.256 128 V C 1.573 177.593 176.094 -0.123 0.000 1.082 128 V CA 2.575 64.722 62.300 -0.257 0.000 1.101 128 V CB -0.108 31.566 31.823 -0.248 0.000 0.693 128 V HN 0.464 nan 8.190 nan 0.000 0.479 129 D N 0.669 121.030 120.400 -0.065 0.000 2.427 129 D HA 0.150 4.791 4.640 0.001 0.000 0.224 129 D C 0.697 176.969 176.300 -0.048 0.000 1.157 129 D CA 0.652 54.628 54.000 -0.040 0.000 0.828 129 D CB 0.342 41.133 40.800 -0.017 0.000 0.974 129 D HN 0.687 nan 8.370 nan 0.000 0.498 130 T N -3.656 110.860 114.554 -0.064 0.000 2.926 130 T HA 0.273 4.624 4.350 0.001 0.000 0.289 130 T C 1.137 175.802 174.700 -0.059 0.000 1.054 130 T CA -0.709 61.358 62.100 -0.054 0.000 1.015 130 T CB 2.873 71.710 68.868 -0.052 0.000 1.167 130 T HN -0.194 nan 8.240 nan 0.000 0.526 131 E N 0.413 120.585 120.200 -0.047 0.000 2.097 131 E HA -0.144 4.207 4.350 0.001 0.000 0.196 131 E C 1.898 178.467 176.600 -0.051 0.000 1.000 131 E CA 1.446 57.820 56.400 -0.044 0.000 0.804 131 E CB -0.206 29.474 29.700 -0.034 0.000 0.740 131 E HN 0.644 nan 8.360 nan 0.000 0.454 132 S N -0.457 115.210 115.700 -0.055 0.000 2.481 132 S HA 0.087 4.558 4.470 0.001 0.000 0.231 132 S C 0.731 175.279 174.600 -0.086 0.000 0.996 132 S CA 0.465 58.629 58.200 -0.060 0.000 0.942 132 S CB -0.039 63.129 63.200 -0.053 0.000 0.768 132 S HN 0.616 nan 8.310 nan 0.000 0.520 133 G N 0.934 109.669 108.800 -0.109 0.000 2.804 133 G HA2 0.041 4.002 3.960 0.001 0.000 0.230 133 G HA3 0.041 4.002 3.960 0.001 0.000 0.230 133 G C -0.230 174.541 174.900 -0.214 0.000 1.386 133 G CA -0.600 44.391 45.100 -0.181 0.000 0.875 133 G HN 0.825 nan 8.290 nan 0.000 0.557 134 A N -1.242 121.356 122.820 -0.370 0.000 2.288 134 A HA 0.939 5.260 4.320 0.001 0.000 0.328 134 A C 0.274 177.742 177.584 -0.194 0.000 1.123 134 A CA 0.532 52.388 52.037 -0.302 0.000 0.861 134 A CB 1.595 20.358 19.000 -0.395 0.000 1.272 134 A HN 1.577 nan 8.150 nan 0.000 0.490 135 T N 0.598 115.109 114.554 -0.072 0.000 2.809 135 T HA 0.413 4.764 4.350 0.001 0.000 0.284 135 T C -0.989 173.735 174.700 0.039 0.000 0.992 135 T CA -0.182 61.917 62.100 -0.002 0.000 0.957 135 T CB 0.668 69.522 68.868 -0.023 0.000 0.942 135 T HN 0.819 nan 8.240 nan 0.000 0.439 136 c N 5.982 124.625 118.600 0.070 0.000 2.281 136 c HA 0.590 5.161 4.570 0.001 0.000 0.323 136 c C 0.066 174.111 174.090 -0.075 0.000 1.270 136 c CA -0.812 55.528 56.329 0.017 0.000 1.559 136 c CB -0.708 41.818 42.510 0.025 0.000 2.239 136 c HN 0.867 nan 8.230 nan 0.000 0.488 137 R N 5.442 125.909 120.500 -0.055 0.000 2.312 137 R HA 0.650 4.991 4.340 0.001 0.000 0.311 137 R C -0.924 175.313 176.300 -0.106 0.000 1.004 137 R CA -0.342 55.716 56.100 -0.070 0.000 0.902 137 R CB 1.363 31.647 30.300 -0.025 0.000 1.073 137 R HN 0.696 nan 8.270 nan 0.000 0.457 138 I N 3.017 123.487 120.570 -0.166 0.000 2.418 138 I HA 0.253 4.424 4.170 0.001 0.000 0.287 138 I C -0.211 175.818 176.117 -0.147 0.000 1.008 138 I CA -0.656 60.501 61.300 -0.239 0.000 1.104 138 I CB 1.825 39.496 38.000 -0.547 0.000 1.264 138 I HN 0.321 nan 8.210 nan 0.000 0.438 139 K N 7.577 127.935 120.400 -0.070 0.000 2.253 139 K HA 0.613 4.933 4.320 0.001 0.000 0.277 139 K C -0.883 175.527 176.600 -0.317 0.000 1.053 139 K CA -0.299 55.923 56.287 -0.107 0.000 0.892 139 K CB 1.386 33.931 32.500 0.075 0.000 1.102 139 K HN 0.488 nan 8.250 nan 0.000 0.469 140 I N 1.948 122.338 120.570 -0.300 0.000 2.418 140 I HA 0.506 4.677 4.170 0.001 0.000 0.287 140 I C 0.220 176.177 176.117 -0.266 0.000 1.008 140 I CA -0.664 60.458 61.300 -0.297 0.000 1.104 140 I CB 2.085 40.009 38.000 -0.128 0.000 1.264 140 I HN 0.698 nan 8.210 nan 0.000 0.438 141 G N 2.788 111.409 108.800 -0.299 0.000 2.601 141 G HA2 0.334 4.295 3.960 0.001 0.000 0.291 141 G HA3 0.334 4.295 3.960 0.001 0.000 0.291 141 G C -1.216 173.816 174.900 0.220 0.000 1.456 141 G CA -0.582 44.517 45.100 -0.003 0.000 0.804 141 G HN 0.469 nan 8.290 nan 0.000 0.499 142 S N -0.494 115.394 115.700 0.314 0.000 2.561 142 S HA -0.002 4.469 4.470 0.001 0.000 0.294 142 S C 0.925 175.855 174.600 0.549 0.000 1.294 142 S CA 0.232 58.670 58.200 0.397 0.000 1.055 142 S CB 0.178 63.616 63.200 0.396 0.000 0.819 142 S HN 0.603 nan 8.310 nan 0.000 0.503 143 W N 3.500 124.950 121.300 0.249 0.000 2.704 143 W HA 0.006 4.666 4.660 0.001 0.000 0.266 143 W C 1.374 177.956 176.519 0.105 0.000 1.266 143 W CA 1.058 58.508 57.345 0.174 0.000 1.377 143 W CB -0.098 29.423 29.460 0.101 0.000 1.082 143 W HN 0.916 nan 8.180 nan 0.000 0.608 144 T N -3.585 111.045 114.554 0.127 0.000 3.058 144 T HA 0.209 4.560 4.350 0.001 0.000 0.278 144 T C -0.154 174.500 174.700 -0.077 0.000 0.974 144 T CA -0.062 62.015 62.100 -0.039 0.000 0.893 144 T CB -0.320 68.445 68.868 -0.172 0.000 1.138 144 T HN -0.099 nan 8.240 nan 0.000 0.529 145 H N 2.950 122.138 119.070 0.196 0.000 2.551 145 H HA 0.418 4.975 4.556 0.002 0.000 0.321 145 H C -0.062 175.140 175.328 -0.210 0.000 1.028 145 H CA -0.760 55.245 56.048 -0.070 0.000 1.215 145 H CB 0.907 30.674 29.762 0.008 0.000 1.414 145 H HN 0.574 nan 8.280 nan 0.000 0.480 146 H N -0.228 118.659 119.070 -0.306 0.000 2.534 146 H HA 0.112 4.668 4.556 0.001 0.000 0.364 146 H C 1.289 176.496 175.328 -0.201 0.000 1.328 146 H CA -0.308 55.383 56.048 -0.595 0.000 1.415 146 H CB 0.387 29.699 29.762 -0.750 0.000 1.573 146 H HN 0.433 nan 8.280 nan 0.000 0.601 147 S N 0.175 115.913 115.700 0.063 0.000 2.400 147 S HA -0.337 4.134 4.470 0.001 0.000 0.234 147 S C 1.827 176.486 174.600 0.097 0.000 1.049 147 S CA 1.690 59.928 58.200 0.065 0.000 1.039 147 S CB -0.516 62.689 63.200 0.010 0.000 0.856 147 S HN 0.696 nan 8.310 nan 0.000 0.465 148 R N 1.033 121.644 120.500 0.184 0.000 2.235 148 R HA 0.083 4.423 4.340 0.001 0.000 0.213 148 R C 2.195 178.561 176.300 0.109 0.000 1.059 148 R CA 1.328 57.507 56.100 0.133 0.000 0.997 148 R CB -0.057 30.307 30.300 0.106 0.000 0.884 148 R HN 0.677 nan 8.270 nan 0.000 0.462 149 E N -0.769 119.486 120.200 0.090 0.000 2.228 149 E HA 0.188 4.539 4.350 0.001 0.000 0.197 149 E C 0.217 176.762 176.600 -0.091 0.000 0.909 149 E CA 0.344 56.703 56.400 -0.069 0.000 0.911 149 E CB 0.782 30.377 29.700 -0.175 0.000 0.887 149 E HN 0.069 nan 8.360 nan 0.000 0.481 150 I N 1.084 121.646 120.570 -0.014 0.000 2.647 150 I HA 0.201 4.372 4.170 0.001 0.000 0.295 150 I C -0.927 175.236 176.117 0.077 0.000 1.078 150 I CA -0.766 60.552 61.300 0.031 0.000 1.048 150 I CB 2.252 40.310 38.000 0.098 0.000 1.239 150 I HN -0.027 nan 8.210 nan 0.000 0.421 151 S N 5.015 120.764 115.700 0.082 0.000 2.521 151 S HA 0.786 5.257 4.470 0.001 0.000 0.295 151 S C -0.802 173.860 174.600 0.104 0.000 1.098 151 S CA -0.703 57.549 58.200 0.087 0.000 0.999 151 S CB 1.823 65.062 63.200 0.066 0.000 1.034 151 S HN 0.451 nan 8.310 nan 0.000 0.483 152 V N -0.636 119.340 119.914 0.104 0.000 2.444 152 V HA 0.781 4.902 4.120 0.001 0.000 0.294 152 V C -1.416 174.726 176.094 0.081 0.000 1.022 152 V CA -0.621 61.740 62.300 0.102 0.000 0.850 152 V CB 0.858 32.743 31.823 0.103 0.000 0.992 152 V HN 0.878 nan 8.190 nan 0.000 0.426 153 D N 6.542 126.990 120.400 0.078 0.000 2.780 153 D HA 0.636 5.277 4.640 0.001 0.000 0.242 153 D C -2.518 173.817 176.300 0.059 0.000 1.135 153 D CA -1.054 52.983 54.000 0.062 0.000 0.859 153 D CB 3.210 44.045 40.800 0.058 0.000 1.530 153 D HN 0.489 nan 8.370 nan 0.000 0.493 154 P HA 0.154 nan 4.420 nan 0.000 0.323 154 P C -0.463 176.863 177.300 0.043 0.000 1.319 154 P CA -0.226 62.897 63.100 0.039 0.000 0.741 154 P CB 0.444 32.160 31.700 0.027 0.000 1.545 155 T N -0.787 113.790 114.554 0.039 0.000 3.542 155 T HA 0.184 4.535 4.350 0.001 0.000 0.276 155 T C -0.374 174.347 174.700 0.035 0.000 1.412 155 T CA -0.261 61.863 62.100 0.041 0.000 1.664 155 T CB -0.908 67.990 68.868 0.049 0.000 0.863 155 T HN 0.180 nan 8.240 nan 0.000 0.661 156 T N 4.268 118.839 114.554 0.029 0.000 2.792 156 T HA 0.253 4.604 4.350 0.001 0.000 0.286 156 T C 0.453 175.167 174.700 0.023 0.000 0.970 156 T CA 0.307 62.421 62.100 0.023 0.000 1.187 156 T CB 0.058 68.938 68.868 0.019 0.000 0.915 156 T HN 0.808 nan 8.240 nan 0.000 0.529 157 E N 2.595 122.808 120.200 0.022 0.000 2.331 157 E HA 0.225 4.576 4.350 0.001 0.000 0.263 157 E C -1.456 175.154 176.600 0.016 0.000 1.224 157 E CA -1.189 55.223 56.400 0.020 0.000 0.898 157 E CB 0.841 30.557 29.700 0.027 0.000 1.591 157 E HN 0.440 nan 8.360 nan 0.000 0.463 158 N N 0.079 118.788 118.700 0.015 0.000 2.434 158 N HA 0.469 5.210 4.740 0.001 0.000 0.272 158 N C -1.465 174.051 175.510 0.009 0.000 1.040 158 N CA -0.026 53.029 53.050 0.009 0.000 0.956 158 N CB 1.264 39.755 38.487 0.006 0.000 1.108 158 N HN 0.545 nan 8.380 nan 0.000 0.481 159 S N 0.660 116.360 115.700 -0.000 0.000 2.604 159 S HA 0.018 4.489 4.470 0.001 0.000 0.296 159 S C -1.554 173.026 174.600 -0.032 0.000 1.097 159 S CA -1.119 57.074 58.200 -0.011 0.000 0.883 159 S CB 1.398 64.605 63.200 0.012 0.000 1.081 159 S HN 0.452 nan 8.310 nan 0.000 0.448 160 D N 1.595 121.955 120.400 -0.066 0.000 2.349 160 D HA 0.088 4.729 4.640 0.001 0.000 0.266 160 D C 0.513 176.766 176.300 -0.079 0.000 1.293 160 D CA 0.214 54.167 54.000 -0.078 0.000 0.926 160 D CB 0.540 41.276 40.800 -0.107 0.000 1.090 160 D HN 0.496 nan 8.370 nan 0.000 0.502 161 D N 1.733 122.105 120.400 -0.047 0.000 2.271 161 D HA -0.153 4.487 4.640 0.001 0.000 0.207 161 D C 1.120 177.400 176.300 -0.032 0.000 0.983 161 D CA 0.970 54.956 54.000 -0.023 0.000 0.878 161 D CB 0.203 40.985 40.800 -0.030 0.000 0.920 161 D HN 0.404 nan 8.370 nan 0.000 0.479 162 S N -0.997 114.665 115.700 -0.063 0.000 2.711 162 S HA 0.157 4.627 4.470 0.001 0.000 0.247 162 S C 1.074 175.661 174.600 -0.021 0.000 1.079 162 S CA -0.647 57.539 58.200 -0.024 0.000 1.050 162 S CB 0.967 64.124 63.200 -0.071 0.000 0.885 162 S HN 0.065 nan 8.310 nan 0.000 0.498 163 E N 0.739 120.837 120.200 -0.170 0.000 2.110 163 E HA -0.146 4.204 4.350 0.001 0.000 0.193 163 E C 0.096 176.466 176.600 -0.383 0.000 0.988 163 E CA 1.264 57.448 56.400 -0.361 0.000 0.804 163 E CB 0.022 29.329 29.700 -0.654 0.000 0.745 163 E HN 0.806 nan 8.360 nan 0.000 0.458 164 Y N -1.430 118.885 120.300 0.025 0.000 2.584 164 Y HA 0.213 4.764 4.550 0.001 0.000 0.254 164 Y C -0.222 175.642 175.900 -0.060 0.000 1.177 164 Y CA -0.788 57.276 58.100 -0.060 0.000 1.216 164 Y CB -0.026 38.271 38.460 -0.271 0.000 1.172 164 Y HN -0.048 nan 8.280 nan 0.000 0.529 165 F N 1.355 121.289 119.950 -0.027 0.000 2.495 165 F HA 0.262 4.789 4.527 0.001 0.000 0.365 165 F C 1.014 176.802 175.800 -0.019 0.000 1.090 165 F CA -0.667 57.320 58.000 -0.021 0.000 1.235 165 F CB 0.697 39.692 39.000 -0.008 0.000 1.119 165 F HN -0.137 nan 8.300 nan 0.000 0.562 166 S N 4.487 119.777 115.700 -0.684 0.000 2.546 166 S HA -0.008 4.463 4.470 0.001 0.000 0.290 166 S C 0.960 175.313 174.600 -0.411 0.000 1.290 166 S CA -0.151 57.781 58.200 -0.447 0.000 1.069 166 S CB 0.361 63.336 63.200 -0.374 0.000 0.846 166 S HN 0.804 nan 8.310 nan 0.000 0.495 167 Q N 3.780 123.355 119.800 -0.376 0.000 2.444 167 Q HA 0.017 4.358 4.340 0.001 0.000 0.206 167 Q C 0.128 175.832 176.000 -0.494 0.000 0.948 167 Q CA 1.046 56.609 55.803 -0.400 0.000 0.946 167 Q CB -0.203 28.230 28.738 -0.509 0.000 1.027 167 Q HN 0.870 nan 8.270 nan 0.000 0.513 168 Y N 0.482 120.743 120.300 -0.066 0.000 2.457 168 Y HA 0.284 4.835 4.550 0.001 0.000 0.263 168 Y C 0.959 176.839 175.900 -0.033 0.000 1.164 168 Y CA -0.546 57.530 58.100 -0.040 0.000 1.274 168 Y CB 0.466 38.902 38.460 -0.039 0.000 1.097 168 Y HN 0.079 nan 8.280 nan 0.000 0.523 169 S N 0.456 116.169 115.700 0.022 0.000 2.593 169 S HA 0.119 4.590 4.470 0.001 0.000 0.269 169 S C 1.375 176.049 174.600 0.123 0.000 1.334 169 S CA -0.440 57.813 58.200 0.088 0.000 1.015 169 S CB 0.826 64.051 63.200 0.042 0.000 0.912 169 S HN 0.448 nan 8.310 nan 0.000 0.541 170 R N 0.841 121.412 120.500 0.119 0.000 2.299 170 R HA 0.167 4.507 4.340 0.001 0.000 0.197 170 R C -0.452 175.619 176.300 -0.381 0.000 0.971 170 R CA 0.425 56.443 56.100 -0.136 0.000 1.030 170 R CB 0.041 30.196 30.300 -0.242 0.000 0.932 170 R HN 0.487 nan 8.270 nan 0.000 0.477 171 F N 0.410 120.487 119.950 0.212 0.000 2.572 171 F HA 0.309 4.836 4.527 0.001 0.000 0.342 171 F C 0.243 176.221 175.800 0.298 0.000 1.064 171 F CA -1.133 57.021 58.000 0.256 0.000 1.008 171 F CB 1.111 40.326 39.000 0.358 0.000 1.303 171 F HN -0.115 nan 8.300 nan 0.000 0.492 172 E N 0.182 120.595 120.200 0.356 0.000 2.366 172 E HA 0.520 4.871 4.350 0.001 0.000 0.278 172 E C -1.766 174.809 176.600 -0.042 0.000 0.923 172 E CA -0.724 55.768 56.400 0.154 0.000 0.761 172 E CB 2.208 31.968 29.700 0.101 0.000 1.231 172 E HN 0.514 nan 8.360 nan 0.000 0.443 173 I N 3.503 123.886 120.570 -0.313 0.000 2.365 173 I HA 0.114 4.285 4.170 0.001 0.000 0.291 173 I C 0.947 176.970 176.117 -0.155 0.000 1.004 173 I CA -0.445 60.664 61.300 -0.319 0.000 1.311 173 I CB 0.950 38.623 38.000 -0.546 0.000 1.401 173 I HN 0.597 nan 8.210 nan 0.000 0.491 174 L N 3.794 124.956 121.223 -0.102 0.000 2.316 174 L HA 0.275 4.616 4.340 0.001 0.000 0.207 174 L C 0.075 176.901 176.870 -0.073 0.000 1.070 174 L CA 0.527 55.324 54.840 -0.071 0.000 0.820 174 L CB 0.041 42.067 42.059 -0.055 0.000 0.992 174 L HN 0.641 nan 8.230 nan 0.000 0.466 175 D N -1.554 118.795 120.400 -0.085 0.000 2.706 175 D HA 0.362 5.003 4.640 0.001 0.000 0.227 175 D C -1.528 174.724 176.300 -0.079 0.000 1.233 175 D CA -0.235 53.724 54.000 -0.069 0.000 0.768 175 D CB 2.208 42.979 40.800 -0.048 0.000 1.490 175 D HN -0.275 nan 8.370 nan 0.000 0.458 176 V N 2.509 122.394 119.914 -0.048 0.000 2.462 176 V HA 0.585 4.706 4.120 0.001 0.000 0.288 176 V C -0.220 175.878 176.094 0.007 0.000 1.020 176 V CA -0.470 61.819 62.300 -0.018 0.000 0.857 176 V CB 1.411 33.266 31.823 0.054 0.000 1.013 176 V HN 0.740 nan 8.190 nan 0.000 0.431 177 T N 2.036 116.590 114.554 -0.000 0.000 2.829 177 T HA 0.732 5.083 4.350 0.001 0.000 0.280 177 T C -0.732 173.973 174.700 0.008 0.000 0.999 177 T CA -0.723 61.379 62.100 0.004 0.000 0.983 177 T CB 1.965 70.831 68.868 -0.005 0.000 0.968 177 T HN 0.564 nan 8.240 nan 0.000 0.446 178 Q N 2.421 122.228 119.800 0.011 0.000 2.339 178 Q HA 0.405 4.746 4.340 0.001 0.000 0.268 178 Q C -0.522 175.483 176.000 0.008 0.000 1.027 178 Q CA -0.862 54.946 55.803 0.007 0.000 0.759 178 Q CB 2.222 30.965 28.738 0.008 0.000 1.244 178 Q HN 0.829 nan 8.270 nan 0.000 0.464 179 K N 0.908 121.311 120.400 0.006 0.000 2.258 179 K HA 0.572 4.893 4.320 0.001 0.000 0.236 179 K C -0.771 175.839 176.600 0.017 0.000 1.008 179 K CA -1.045 55.250 56.287 0.012 0.000 0.869 179 K CB 1.998 34.504 32.500 0.011 0.000 1.171 179 K HN 0.193 nan 8.250 nan 0.000 0.447 180 K N 0.719 121.133 120.400 0.024 0.000 2.095 180 K HA 0.240 4.561 4.320 0.001 0.000 0.252 180 K C -1.052 175.570 176.600 0.036 0.000 0.977 180 K CA -0.533 55.773 56.287 0.033 0.000 0.900 180 K CB 1.109 33.630 32.500 0.036 0.000 1.060 180 K HN 0.859 nan 8.250 nan 0.000 0.449 181 N N -0.128 118.601 118.700 0.049 0.000 3.261 181 N HA 0.166 4.906 4.740 0.001 0.000 0.248 181 N C -2.021 173.534 175.510 0.075 0.000 1.498 181 N CA -0.650 52.432 53.050 0.053 0.000 0.884 181 N CB 1.590 40.109 38.487 0.054 0.000 1.428 181 N HN 0.665 nan 8.380 nan 0.000 0.517 182 S N -0.300 115.442 115.700 0.070 0.000 2.599 182 S HA 0.722 5.193 4.470 0.001 0.000 0.287 182 S C -1.329 173.307 174.600 0.060 0.000 1.105 182 S CA -0.539 57.711 58.200 0.083 0.000 0.899 182 S CB 1.861 65.090 63.200 0.050 0.000 1.100 182 S HN 0.277 nan 8.310 nan 0.000 0.482 183 V N 1.796 121.744 119.914 0.056 0.000 2.447 183 V HA 0.545 4.665 4.120 0.001 0.000 0.292 183 V C -0.310 175.559 176.094 -0.374 0.000 1.021 183 V CA -0.424 61.798 62.300 -0.129 0.000 0.850 183 V CB 1.084 32.854 31.823 -0.089 0.000 1.005 183 V HN 1.054 nan 8.190 nan 0.000 0.426 184 T N 3.715 118.003 114.554 -0.444 0.000 2.945 184 T HA 0.755 5.106 4.350 0.001 0.000 0.286 184 T C -0.971 173.267 174.700 -0.771 0.000 1.025 184 T CA -0.359 61.465 62.100 -0.461 0.000 1.039 184 T CB 1.430 70.202 68.868 -0.160 0.000 1.068 184 T HN 0.433 nan 8.240 nan 0.000 0.497 185 Y N -0.048 120.245 120.300 -0.012 0.000 2.509 185 Y HA 0.354 4.904 4.550 0.001 0.000 0.341 185 Y C 1.380 177.263 175.900 -0.029 0.000 1.038 185 Y CA -1.210 56.858 58.100 -0.052 0.000 1.089 185 Y CB 1.313 39.710 38.460 -0.105 0.000 1.241 185 Y HN 0.679 nan 8.280 nan 0.000 0.468 186 S N -1.280 114.488 115.700 0.113 0.000 3.054 186 S HA -0.037 4.434 4.470 0.001 0.000 0.243 186 S C 0.835 175.469 174.600 0.057 0.000 1.013 186 S CA 0.427 58.662 58.200 0.058 0.000 1.119 186 S CB -1.399 61.824 63.200 0.039 0.000 0.838 186 S HN 0.827 nan 8.310 nan 0.000 0.505 187 C N -1.395 117.954 119.300 0.081 0.000 2.638 187 C HA 0.557 5.018 4.460 0.001 0.000 0.470 187 C C 0.708 175.731 174.990 0.056 0.000 1.382 187 C CA -0.233 58.816 59.018 0.053 0.000 2.604 187 C CB -0.254 27.506 27.740 0.034 0.000 2.937 187 C HN 0.600 nan 8.230 nan 0.000 0.556 188 C N 2.395 121.752 119.300 0.095 0.000 2.561 188 C HA 0.608 5.068 4.460 0.001 0.000 0.319 188 C C -0.883 174.158 174.990 0.085 0.000 1.198 188 C CA -0.791 58.281 59.018 0.091 0.000 1.665 188 C CB 1.498 29.314 27.740 0.127 0.000 2.258 188 C HN 0.493 nan 8.230 nan 0.000 0.493 189 P HA -0.077 nan 4.420 nan 0.000 0.218 189 P C 0.252 177.550 177.300 -0.004 0.000 1.152 189 P CA 1.275 64.381 63.100 0.009 0.000 0.826 189 P CB 0.012 31.704 31.700 -0.014 0.000 0.790 190 E N 1.404 121.595 120.200 -0.015 0.000 2.414 190 E HA 0.304 4.655 4.350 0.001 0.000 0.263 190 E C -0.288 176.336 176.600 0.040 0.000 1.000 190 E CA -0.262 56.084 56.400 -0.090 0.000 0.914 190 E CB 0.735 30.280 29.700 -0.259 0.000 0.948 190 E HN 0.064 nan 8.360 nan 0.000 0.444 191 A N 3.376 126.184 122.820 -0.019 0.000 2.281 191 A HA 0.533 4.854 4.320 0.001 0.000 0.329 191 A C -1.371 176.270 177.584 0.095 0.000 1.122 191 A CA -0.750 51.339 52.037 0.087 0.000 0.850 191 A CB 0.625 19.636 19.000 0.018 0.000 1.207 191 A HN 0.585 nan 8.150 nan 0.000 0.495 192 Y N 0.908 121.250 120.300 0.071 0.000 2.376 192 Y HA 0.293 4.844 4.550 0.002 0.000 0.326 192 Y C 0.403 176.406 175.900 0.172 0.000 0.970 192 Y CA -0.680 57.522 58.100 0.169 0.000 1.248 192 Y CB 0.879 39.479 38.460 0.233 0.000 1.117 192 Y HN 0.732 nan 8.280 nan 0.000 0.476 193 E N 3.266 123.609 120.200 0.239 0.000 2.481 193 E HA 0.035 4.386 4.350 0.001 0.000 0.263 193 E C -0.495 176.236 176.600 0.218 0.000 0.992 193 E CA 0.715 57.225 56.400 0.185 0.000 0.938 193 E CB 0.564 30.342 29.700 0.130 0.000 0.933 193 E HN 0.668 nan 8.360 nan 0.000 0.453 194 D N -0.281 120.215 120.400 0.160 0.000 2.664 194 D HA 0.401 5.042 4.640 0.001 0.000 0.292 194 D C -1.277 175.055 176.300 0.053 0.000 1.214 194 D CA -0.728 53.334 54.000 0.103 0.000 0.932 194 D CB 0.897 41.771 40.800 0.124 0.000 1.420 194 D HN 0.145 nan 8.370 nan 0.000 0.471 195 V N 0.067 119.982 119.914 0.002 0.000 2.483 195 V HA 0.345 4.466 4.120 0.001 0.000 0.297 195 V C -0.608 175.470 176.094 -0.028 0.000 1.027 195 V CA -0.764 61.534 62.300 -0.003 0.000 0.855 195 V CB 1.448 33.268 31.823 -0.006 0.000 0.995 195 V HN 0.470 nan 8.190 nan 0.000 0.424 196 E N 3.568 123.762 120.200 -0.010 0.000 2.089 196 E HA 0.427 4.777 4.350 0.001 0.000 0.284 196 E C -0.975 175.607 176.600 -0.030 0.000 1.023 196 E CA -0.432 55.956 56.400 -0.019 0.000 0.819 196 E CB 1.989 31.691 29.700 0.002 0.000 1.076 196 E HN 0.440 nan 8.360 nan 0.000 0.396 197 V N 3.147 123.027 119.914 -0.057 0.000 2.364 197 V HA 0.127 4.248 4.120 0.001 0.000 0.272 197 V C -0.002 176.067 176.094 -0.041 0.000 1.036 197 V CA -0.471 61.806 62.300 -0.038 0.000 0.880 197 V CB 1.359 33.144 31.823 -0.063 0.000 0.991 197 V HN 0.578 nan 8.190 nan 0.000 0.460 198 S N 5.785 121.468 115.700 -0.028 0.000 2.423 198 S HA 0.488 4.959 4.470 0.001 0.000 0.317 198 S C -0.432 174.118 174.600 -0.084 0.000 1.065 198 S CA -0.333 57.837 58.200 -0.050 0.000 1.111 198 S CB 0.758 63.938 63.200 -0.032 0.000 0.968 198 S HN 0.575 nan 8.310 nan 0.000 0.474 199 L N 5.176 126.304 121.223 -0.157 0.000 2.262 199 L HA 0.412 4.753 4.340 0.001 0.000 0.288 199 L C -0.045 176.784 176.870 -0.069 0.000 1.035 199 L CA -0.006 54.663 54.840 -0.285 0.000 0.820 199 L CB 0.413 42.043 42.059 -0.716 0.000 1.204 199 L HN 0.598 nan 8.230 nan 0.000 0.424 200 N N 5.427 124.093 118.700 -0.056 0.000 2.558 200 N HA 0.356 5.097 4.740 0.001 0.000 0.233 200 N C -1.257 174.281 175.510 0.046 0.000 1.038 200 N CA -0.512 52.537 53.050 -0.002 0.000 0.934 200 N CB 0.391 38.849 38.487 -0.048 0.000 1.175 200 N HN 0.489 nan 8.380 nan 0.000 0.512 201 F N 1.612 121.453 119.950 -0.183 0.000 2.631 201 F HA 0.702 5.229 4.527 0.001 0.000 0.328 201 F C -0.619 175.166 175.800 -0.025 0.000 1.067 201 F CA -1.387 56.527 58.000 -0.144 0.000 0.969 201 F CB 0.949 39.823 39.000 -0.210 0.000 1.332 201 F HN 0.295 nan 8.300 nan 0.000 0.490 202 R N 0.838 121.332 120.500 -0.010 0.000 2.710 202 R HA 0.532 4.872 4.340 0.001 0.000 0.270 202 R C -1.740 174.653 176.300 0.156 0.000 1.021 202 R CA -1.193 54.877 56.100 -0.050 0.000 0.889 202 R CB 1.785 32.041 30.300 -0.074 0.000 1.243 202 R HN 0.805 nan 8.270 nan 0.000 0.464 203 K N 1.659 122.088 120.400 0.049 0.000 2.237 203 K HA 0.179 4.500 4.320 0.001 0.000 0.270 203 K C -0.654 175.871 176.600 -0.126 0.000 1.015 203 K CA -0.298 55.881 56.287 -0.180 0.000 0.949 203 K CB 0.897 33.256 32.500 -0.235 0.000 0.976 203 K HN 0.490 nan 8.250 nan 0.000 0.472 204 K N 0.943 121.244 120.400 -0.165 0.000 2.258 204 K HA 0.293 4.613 4.320 0.001 0.000 0.264 204 K C -0.206 176.347 176.600 -0.078 0.000 1.007 204 K CA -0.077 56.160 56.287 -0.083 0.000 0.941 204 K CB 1.215 33.676 32.500 -0.064 0.000 0.966 204 K HN 0.764 nan 8.250 nan 0.000 0.480 205 G N 2.518 111.289 108.800 -0.049 0.000 2.378 205 G HA2 0.221 4.182 3.960 0.001 0.000 0.291 205 G HA3 0.221 4.182 3.960 0.001 0.000 0.291 205 G C -0.832 174.052 174.900 -0.027 0.000 1.421 205 G CA -0.767 44.308 45.100 -0.041 0.000 1.154 205 G HN 0.381 nan 8.290 nan 0.000 0.590 206 R N 0.000 120.486 120.500 -0.023 0.000 2.786 206 R HA 0.000 4.341 4.340 0.001 0.000 0.208 206 R CA 0.000 56.091 56.100 -0.016 0.000 0.921 206 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535