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 3p9x_1_A DATA FIRST_RESID 2 DATA SEQUENCE KRVAIFASGS GTNAEAIIQS QKAGQLPCEV ALLITDKPGA KVVERVKVHE DATA SEQUENCE IPVCALDPKT YPSKEAYEIE VVQQLKEKQI DFVVLAGYMR LVGPTLLGAY DATA SEQUENCE EGRIVNIHPS LLPAFPGLHA IEQAIRANVK VTGVTIHYVD EGMDTGPIIA DATA SEQUENCE QEAVSIEEED TLETLTTKIQ AVEHRLYPAT LHKLLSKAEN LYFQS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.507 176.600 -0.156 0.000 0.988 2 K CA 0.000 56.100 56.287 -0.311 0.000 0.838 2 K CB 0.000 31.981 32.500 -0.866 0.000 1.064 3 R N 1.448 122.010 120.500 0.103 0.000 2.437 3 R HA 0.519 4.743 4.340 -0.193 0.000 0.310 3 R C -0.139 176.273 176.300 0.187 0.000 0.955 3 R CA -0.995 55.167 56.100 0.103 0.000 0.851 3 R CB 2.036 32.390 30.300 0.090 0.000 1.161 3 R HN 0.327 nan 8.270 nan 0.000 0.446 4 V N -0.469 119.515 119.914 0.117 0.000 2.667 4 V HA 0.919 4.923 4.120 -0.193 0.000 0.308 4 V C -0.184 175.942 176.094 0.052 0.000 1.048 4 V CA -0.955 61.422 62.300 0.129 0.000 0.928 4 V CB 1.743 33.648 31.823 0.137 0.000 1.004 4 V HN 0.831 nan 8.190 nan 0.000 0.444 5 A N 4.876 127.717 122.820 0.035 0.000 2.324 5 A HA 0.898 5.102 4.320 -0.193 0.000 0.330 5 A C -0.508 177.114 177.584 0.063 0.000 1.165 5 A CA -0.800 51.248 52.037 0.018 0.000 0.813 5 A CB 0.846 19.847 19.000 0.002 0.000 1.197 5 A HN 0.908 nan 8.150 nan 0.000 0.484 6 I N 1.333 121.933 120.570 0.049 0.000 2.441 6 I HA 0.355 4.409 4.170 -0.193 0.000 0.295 6 I C -1.114 175.091 176.117 0.147 0.000 0.994 6 I CA -0.196 61.162 61.300 0.095 0.000 1.144 6 I CB 1.610 39.625 38.000 0.024 0.000 1.314 6 I HN 0.591 nan 8.210 nan 0.000 0.445 7 F N 4.822 124.712 119.950 -0.100 0.000 2.411 7 F HA 0.726 5.124 4.527 -0.215 0.000 0.352 7 F C 0.393 176.229 175.800 0.060 0.000 1.123 7 F CA -0.478 57.472 58.000 -0.083 0.000 1.044 7 F CB 1.640 40.443 39.000 -0.329 0.000 1.135 7 F HN 0.503 nan 8.300 nan 0.000 0.461 8 A N 2.298 125.250 122.820 0.220 0.000 2.612 8 A HA 0.858 5.062 4.320 -0.193 0.000 0.293 8 A C -1.187 176.488 177.584 0.152 0.000 1.075 8 A CA -0.604 51.547 52.037 0.191 0.000 0.680 8 A CB 1.802 20.878 19.000 0.126 0.000 1.279 8 A HN 0.555 nan 8.150 nan 0.000 0.411 9 S N -1.117 114.662 115.700 0.131 0.000 2.638 9 S HA 0.898 5.252 4.470 -0.193 0.000 0.274 9 S C 0.480 175.123 174.600 0.073 0.000 1.157 9 S CA 0.504 58.758 58.200 0.091 0.000 0.826 9 S CB 1.470 64.721 63.200 0.085 0.000 1.139 9 S HN 2.757 nan 8.310 nan 0.000 0.474 10 G N 1.686 110.519 108.800 0.055 0.000 2.514 10 G HA2 -0.278 3.566 3.960 -0.193 0.000 0.265 10 G HA3 -0.278 3.566 3.960 -0.193 0.000 0.265 10 G C 0.976 175.905 174.900 0.047 0.000 1.150 10 G CA 0.471 45.601 45.100 0.049 0.000 0.959 10 G HN 0.782 nan 8.290 nan 0.000 0.556 11 S N 0.972 116.702 115.700 0.050 0.000 2.387 11 S HA 0.289 4.643 4.470 -0.193 0.000 0.226 11 S C 2.148 176.774 174.600 0.043 0.000 1.026 11 S CA 1.993 60.221 58.200 0.045 0.000 0.972 11 S CB -0.579 62.651 63.200 0.050 0.000 0.814 11 S HN 2.588 nan 8.310 nan 0.000 0.477 12 G N 1.342 110.176 108.800 0.056 0.000 2.198 12 G HA2 -0.306 3.538 3.960 -0.193 0.000 0.257 12 G HA3 -0.306 3.538 3.960 -0.193 0.000 0.257 12 G C 0.795 175.711 174.900 0.027 0.000 1.042 12 G CA 1.017 46.148 45.100 0.051 0.000 0.791 12 G HN 0.648 nan 8.290 nan 0.000 0.502 13 T N -2.764 111.809 114.554 0.032 0.000 2.867 13 T HA -0.092 4.142 4.350 -0.193 0.000 0.268 13 T C 1.995 176.613 174.700 -0.136 0.000 1.057 13 T CA 1.565 63.621 62.100 -0.072 0.000 1.136 13 T CB -0.137 68.722 68.868 -0.015 0.000 0.874 13 T HN 0.300 nan 8.240 nan 0.000 0.466 14 N N 1.978 120.729 118.700 0.084 0.000 2.142 14 N HA 0.074 4.698 4.740 -0.193 0.000 0.186 14 N C 2.346 177.891 175.510 0.059 0.000 1.023 14 N CA 1.447 54.593 53.050 0.160 0.000 0.852 14 N CB -0.688 37.974 38.487 0.291 0.000 0.998 14 N HN 0.603 nan 8.380 nan 0.000 0.424 15 A N 1.237 124.080 122.820 0.040 0.000 1.908 15 A HA -0.209 3.995 4.320 -0.193 0.000 0.218 15 A C 2.201 179.755 177.584 -0.049 0.000 1.181 15 A CA 1.880 53.914 52.037 -0.005 0.000 0.627 15 A CB -0.613 18.395 19.000 0.014 0.000 0.818 15 A HN 0.304 nan 8.150 nan 0.000 0.445 16 E N 0.249 120.414 120.200 -0.057 0.000 2.085 16 E HA -0.098 4.136 4.350 -0.193 0.000 0.194 16 E C 1.995 178.534 176.600 -0.102 0.000 0.994 16 E CA 1.744 58.097 56.400 -0.078 0.000 0.801 16 E CB -0.502 29.151 29.700 -0.078 0.000 0.743 16 E HN 0.482 nan 8.360 nan 0.000 0.453 17 A N 0.175 122.923 122.820 -0.120 0.000 1.930 17 A HA -0.105 4.099 4.320 -0.193 0.000 0.217 17 A C 2.336 179.886 177.584 -0.056 0.000 1.175 17 A CA 1.424 53.410 52.037 -0.085 0.000 0.627 17 A CB -0.620 18.351 19.000 -0.049 0.000 0.815 17 A HN 0.353 nan 8.150 nan 0.000 0.443 18 I N -0.429 120.101 120.570 -0.068 0.000 2.202 18 I HA -0.235 3.819 4.170 -0.193 0.000 0.242 18 I C 2.264 178.316 176.117 -0.109 0.000 1.091 18 I CA 1.228 62.471 61.300 -0.094 0.000 1.368 18 I CB -0.279 37.639 38.000 -0.137 0.000 1.058 18 I HN 0.284 nan 8.210 nan 0.000 0.410 19 I N 0.107 120.595 120.570 -0.137 0.000 2.208 19 I HA -0.306 3.748 4.170 -0.193 0.000 0.245 19 I C 2.609 178.622 176.117 -0.173 0.000 1.097 19 I CA 1.189 62.366 61.300 -0.205 0.000 1.363 19 I CB -0.429 37.368 38.000 -0.338 0.000 1.051 19 I HN 0.308 nan 8.210 nan 0.000 0.413 20 Q N 0.297 120.023 119.800 -0.123 0.000 2.124 20 Q HA -0.190 4.034 4.340 -0.193 0.000 0.202 20 Q C 2.503 178.466 176.000 -0.061 0.000 0.977 20 Q CA 2.070 57.828 55.803 -0.075 0.000 0.850 20 Q CB -0.519 28.188 28.738 -0.051 0.000 0.901 20 Q HN 0.617 nan 8.270 nan 0.000 0.429 21 S N 0.020 115.683 115.700 -0.061 0.000 2.402 21 S HA -0.151 4.203 4.470 -0.193 0.000 0.229 21 S C 1.871 176.437 174.600 -0.057 0.000 1.021 21 S CA 0.960 59.129 58.200 -0.053 0.000 0.974 21 S CB -0.027 63.148 63.200 -0.042 0.000 0.800 21 S HN 0.222 nan 8.310 nan 0.000 0.484 22 Q N 1.334 121.092 119.800 -0.069 0.000 2.050 22 Q HA -0.090 4.134 4.340 -0.193 0.000 0.202 22 Q C 1.758 177.724 176.000 -0.058 0.000 0.980 22 Q CA 1.339 57.102 55.803 -0.067 0.000 0.840 22 Q CB -0.271 28.415 28.738 -0.087 0.000 0.898 22 Q HN 0.415 nan 8.270 nan 0.000 0.424 23 K N 0.213 120.576 120.400 -0.062 0.000 2.209 23 K HA -0.056 4.148 4.320 -0.193 0.000 0.204 23 K C 1.818 178.400 176.600 -0.029 0.000 1.048 23 K CA 1.066 57.330 56.287 -0.038 0.000 0.940 23 K CB -0.381 32.102 32.500 -0.027 0.000 0.729 23 K HN 0.254 nan 8.250 nan 0.000 0.451 24 A N -0.001 122.797 122.820 -0.036 0.000 2.119 24 A HA 0.166 4.370 4.320 -0.193 0.000 0.216 24 A C 1.475 179.035 177.584 -0.039 0.000 1.152 24 A CA 1.339 53.355 52.037 -0.036 0.000 0.708 24 A CB -0.243 18.732 19.000 -0.042 0.000 0.805 24 A HN 0.382 nan 8.150 nan 0.000 0.460 25 G N -1.936 106.841 108.800 -0.039 0.000 2.157 25 G HA2 -0.236 3.608 3.960 -0.193 0.000 0.239 25 G HA3 -0.236 3.608 3.960 -0.193 0.000 0.239 25 G C 0.804 175.683 174.900 -0.035 0.000 0.982 25 G CA 0.548 45.629 45.100 -0.032 0.000 0.650 25 G HN 0.365 nan 8.290 nan 0.000 0.527 26 Q N -0.803 118.962 119.800 -0.058 0.000 2.297 26 Q HA 0.295 4.519 4.340 -0.193 0.000 0.203 26 Q C 1.363 177.394 176.000 0.050 0.000 0.931 26 Q CA 0.340 56.080 55.803 -0.105 0.000 0.885 26 Q CB 0.285 28.901 28.738 -0.203 0.000 0.991 26 Q HN 0.495 nan 8.270 nan 0.000 0.498 27 L N 3.770 125.006 121.223 0.023 0.000 2.281 27 L HA 0.158 4.382 4.340 -0.193 0.000 0.285 27 L C -1.680 175.193 176.870 0.004 0.000 1.074 27 L CA -1.040 53.820 54.840 0.034 0.000 0.817 27 L CB 1.061 43.106 42.059 -0.023 0.000 1.168 27 L HN -0.052 nan 8.230 nan 0.000 0.434 28 P HA 0.080 nan 4.420 nan 0.000 0.255 28 P C -0.313 176.855 177.300 -0.219 0.000 1.357 28 P CA 0.030 63.086 63.100 -0.075 0.000 0.839 28 P CB -0.043 31.625 31.700 -0.054 0.000 1.356 29 C N -1.961 117.217 119.300 -0.204 0.000 3.285 29 C HA 0.802 5.146 4.460 -0.193 0.000 0.320 29 C C -0.523 174.375 174.990 -0.154 0.000 1.411 29 C CA -1.349 57.496 59.018 -0.288 0.000 1.429 29 C CB 1.712 29.248 27.740 -0.339 0.000 1.812 29 C HN 0.248 nan 8.230 nan 0.000 0.454 30 E N 0.329 120.451 120.200 -0.131 0.000 2.195 30 E HA 0.627 4.861 4.350 -0.193 0.000 0.271 30 E C -1.245 175.325 176.600 -0.050 0.000 0.923 30 E CA -0.707 55.645 56.400 -0.080 0.000 0.790 30 E CB 1.620 31.280 29.700 -0.067 0.000 1.155 30 E HN 0.494 nan 8.360 nan 0.000 0.402 31 V N 2.773 122.655 119.914 -0.054 0.000 2.439 31 V HA 0.252 4.256 4.120 -0.193 0.000 0.271 31 V C 0.678 176.756 176.094 -0.028 0.000 1.040 31 V CA 0.668 62.942 62.300 -0.042 0.000 1.002 31 V CB 0.411 32.193 31.823 -0.068 0.000 1.000 31 V HN 0.953 nan 8.190 nan 0.000 0.477 32 A N 5.336 128.148 122.820 -0.013 0.000 2.382 32 A HA 0.639 4.842 4.320 -0.193 0.000 0.228 32 A C -0.016 177.559 177.584 -0.015 0.000 1.217 32 A CA 0.149 52.181 52.037 -0.007 0.000 0.923 32 A CB 0.432 19.437 19.000 0.007 0.000 0.979 32 A HN 0.669 nan 8.150 nan 0.000 0.515 33 L N -0.906 120.301 121.223 -0.027 0.000 2.643 33 L HA 0.627 4.850 4.340 -0.193 0.000 0.256 33 L C -2.111 174.718 176.870 -0.070 0.000 0.931 33 L CA -0.516 54.294 54.840 -0.050 0.000 0.895 33 L CB 1.982 44.002 42.059 -0.065 0.000 1.430 33 L HN 0.117 nan 8.230 nan 0.000 0.419 34 L N 5.069 126.241 121.223 -0.085 0.000 2.333 34 L HA 0.719 4.943 4.340 -0.193 0.000 0.280 34 L C -1.314 175.438 176.870 -0.196 0.000 1.004 34 L CA -0.005 54.769 54.840 -0.110 0.000 0.820 34 L CB 1.370 43.396 42.059 -0.054 0.000 1.247 34 L HN 0.571 nan 8.230 nan 0.000 0.416 35 I N 4.775 125.120 120.570 -0.375 0.000 2.354 35 I HA 0.491 4.545 4.170 -0.193 0.000 0.292 35 I C 0.167 176.118 176.117 -0.276 0.000 0.989 35 I CA -0.124 60.887 61.300 -0.481 0.000 1.188 35 I CB 1.773 39.142 38.000 -1.051 0.000 1.342 35 I HN 0.686 nan 8.210 nan 0.000 0.457 36 T N 2.495 116.992 114.554 -0.094 0.000 2.838 36 T HA 0.230 4.464 4.350 -0.193 0.000 0.292 36 T C 0.102 174.850 174.700 0.079 0.000 1.113 36 T CA -0.497 61.619 62.100 0.026 0.000 1.008 36 T CB 1.525 70.405 68.868 0.021 0.000 1.259 36 T HN 0.729 nan 8.240 nan 0.000 0.520 37 D N 0.321 120.774 120.400 0.089 0.000 2.380 37 D HA 0.193 4.717 4.640 -0.193 0.000 0.212 37 D C 0.241 176.573 176.300 0.054 0.000 1.021 37 D CA 0.443 54.489 54.000 0.078 0.000 0.884 37 D CB 0.438 41.269 40.800 0.051 0.000 1.001 37 D HN 0.278 nan 8.370 nan 0.000 0.506 38 K N 0.316 120.742 120.400 0.043 0.000 2.443 38 K HA 0.336 4.540 4.320 -0.193 0.000 0.252 38 K C -2.194 174.423 176.600 0.028 0.000 0.933 38 K CA -1.818 54.488 56.287 0.033 0.000 0.792 38 K CB 3.155 35.671 32.500 0.026 0.000 1.185 38 K HN -0.290 nan 8.250 nan 0.000 0.425 39 P HA -0.068 nan 4.420 nan 0.000 0.217 39 P C 0.521 177.831 177.300 0.016 0.000 1.151 39 P CA 0.620 63.731 63.100 0.019 0.000 0.828 39 P CB 0.261 31.971 31.700 0.016 0.000 0.788 40 G N -0.335 108.474 108.800 0.016 0.000 3.343 40 G HA2 0.486 4.330 3.960 -0.193 0.000 0.264 40 G HA3 0.486 4.330 3.960 -0.193 0.000 0.264 40 G C -0.272 174.638 174.900 0.016 0.000 0.884 40 G CA 0.156 45.265 45.100 0.014 0.000 1.916 40 G HN 0.381 nan 8.290 nan 0.000 0.618 41 A N 1.224 124.055 122.820 0.019 0.000 2.556 41 A HA 0.687 4.891 4.320 -0.193 0.000 0.294 41 A C 0.906 178.503 177.584 0.022 0.000 1.091 41 A CA -0.732 51.318 52.037 0.022 0.000 0.704 41 A CB 1.323 20.340 19.000 0.028 0.000 1.300 41 A HN 0.258 nan 8.150 nan 0.000 0.406 42 K N 0.333 120.747 120.400 0.023 0.000 2.148 42 K HA -0.083 4.121 4.320 -0.193 0.000 0.204 42 K C 1.707 178.323 176.600 0.026 0.000 1.050 42 K CA 1.376 57.677 56.287 0.022 0.000 0.942 42 K CB -0.101 32.412 32.500 0.022 0.000 0.724 42 K HN 0.465 nan 8.250 nan 0.000 0.446 43 V N 1.095 121.028 119.914 0.031 0.000 2.407 43 V HA -0.219 3.785 4.120 -0.193 0.000 0.248 43 V C 2.001 178.113 176.094 0.030 0.000 1.055 43 V CA 1.557 63.878 62.300 0.034 0.000 1.049 43 V CB -0.036 31.812 31.823 0.043 0.000 0.662 43 V HN 0.066 nan 8.190 nan 0.000 0.455 44 V N 0.126 120.055 119.914 0.025 0.000 2.295 44 V HA -0.255 3.749 4.120 -0.193 0.000 0.246 44 V C 2.420 178.526 176.094 0.020 0.000 1.049 44 V CA 2.432 64.744 62.300 0.020 0.000 1.024 44 V CB -0.830 31.002 31.823 0.016 0.000 0.648 44 V HN 0.640 nan 8.190 nan 0.000 0.447 45 E N 0.049 120.259 120.200 0.017 0.000 2.070 45 E HA -0.259 3.975 4.350 -0.193 0.000 0.197 45 E C 2.469 179.080 176.600 0.018 0.000 1.004 45 E CA 1.476 57.883 56.400 0.011 0.000 0.805 45 E CB -0.257 29.448 29.700 0.008 0.000 0.744 45 E HN 0.513 nan 8.360 nan 0.000 0.451 46 R N 0.299 120.820 120.500 0.035 0.000 2.096 46 R HA -0.104 4.120 4.340 -0.193 0.000 0.235 46 R C 2.361 178.743 176.300 0.137 0.000 1.127 46 R CA 1.056 57.196 56.100 0.067 0.000 0.968 46 R CB -0.136 30.198 30.300 0.058 0.000 0.861 46 R HN 0.086 nan 8.270 nan 0.000 0.440 47 V N 0.910 120.882 119.914 0.096 0.000 2.446 47 V HA -0.131 3.873 4.120 -0.193 0.000 0.244 47 V C 2.180 178.335 176.094 0.102 0.000 1.039 47 V CA 1.243 63.609 62.300 0.111 0.000 1.045 47 V CB -0.241 31.608 31.823 0.045 0.000 0.681 47 V HN 0.146 nan 8.190 nan 0.000 0.459 48 K N 0.797 121.225 120.400 0.048 0.000 2.103 48 K HA -0.145 4.059 4.320 -0.193 0.000 0.207 48 K C 2.171 178.769 176.600 -0.003 0.000 1.048 48 K CA 1.759 58.058 56.287 0.020 0.000 0.930 48 K CB -0.797 31.706 32.500 0.005 0.000 0.716 48 K HN 0.584 nan 8.250 nan 0.000 0.444 49 V N -0.999 118.890 119.914 -0.042 0.000 2.913 49 V HA -0.140 3.864 4.120 -0.193 0.000 0.260 49 V C 1.642 177.595 176.094 -0.236 0.000 1.098 49 V CA 1.464 63.679 62.300 -0.143 0.000 1.121 49 V CB -0.797 30.908 31.823 -0.197 0.000 0.714 49 V HN 0.250 nan 8.190 nan 0.000 0.487 50 H N 0.592 119.654 119.070 -0.014 0.000 2.526 50 H HA 0.270 4.709 4.556 -0.194 0.000 0.274 50 H C 0.634 175.954 175.328 -0.014 0.000 0.999 50 H CA 0.593 56.632 56.048 -0.015 0.000 1.157 50 H CB 0.012 29.764 29.762 -0.018 0.000 1.407 50 H HN 0.659 nan 8.280 nan 0.000 0.568 51 E N 0.405 120.638 120.200 0.055 0.000 2.476 51 E HA -0.195 4.039 4.350 -0.193 0.000 0.251 51 E C -0.526 176.096 176.600 0.038 0.000 1.130 51 E CA 0.129 56.548 56.400 0.031 0.000 0.736 51 E CB -1.559 28.151 29.700 0.017 0.000 1.298 51 E HN 0.479 nan 8.360 nan 0.000 0.400 52 I N 1.001 121.602 120.570 0.051 0.000 2.365 52 I HA 0.209 4.263 4.170 -0.193 0.000 0.291 52 I C -1.875 174.248 176.117 0.010 0.000 1.004 52 I CA -2.197 59.120 61.300 0.027 0.000 1.311 52 I CB 0.645 38.660 38.000 0.026 0.000 1.401 52 I HN -0.199 nan 8.210 nan 0.000 0.491 53 P HA 0.048 nan 4.420 nan 0.000 0.266 53 P C -0.941 176.346 177.300 -0.022 0.000 1.195 53 P CA 0.026 63.120 63.100 -0.010 0.000 0.768 53 P CB 0.525 32.217 31.700 -0.013 0.000 0.838 54 V N 3.515 123.416 119.914 -0.021 0.000 2.487 54 V HA 0.297 4.301 4.120 -0.193 0.000 0.298 54 V C -0.278 175.797 176.094 -0.033 0.000 1.028 54 V CA -0.420 61.861 62.300 -0.030 0.000 0.860 54 V CB 2.065 33.880 31.823 -0.014 0.000 0.991 54 V HN 0.663 nan 8.190 nan 0.000 0.427 55 C N 5.704 124.969 119.300 -0.058 0.000 2.291 55 C HA 0.812 5.156 4.460 -0.193 0.000 0.322 55 C C 0.674 175.645 174.990 -0.032 0.000 1.205 55 C CA -0.516 58.474 59.018 -0.046 0.000 1.495 55 C CB -0.413 27.280 27.740 -0.078 0.000 2.127 55 C HN 1.024 nan 8.230 nan 0.000 0.452 56 A N 7.162 129.988 122.820 0.010 0.000 2.279 56 A HA 0.689 4.893 4.320 -0.193 0.000 0.306 56 A C -0.678 176.960 177.584 0.090 0.000 1.300 56 A CA -0.184 51.877 52.037 0.040 0.000 0.925 56 A CB 0.093 19.115 19.000 0.036 0.000 1.152 56 A HN 0.925 nan 8.150 nan 0.000 0.544 57 L N 3.191 124.500 121.223 0.143 0.000 2.342 57 L HA 0.308 4.532 4.340 -0.193 0.000 0.276 57 L C -0.363 176.665 176.870 0.263 0.000 0.997 57 L CA -0.662 54.341 54.840 0.272 0.000 0.838 57 L CB 1.696 43.963 42.059 0.347 0.000 1.224 57 L HN 0.643 nan 8.230 nan 0.000 0.416 58 D N 5.164 125.690 120.400 0.210 0.000 2.339 58 D HA 0.138 4.662 4.640 -0.193 0.000 0.256 58 D C -1.744 174.641 176.300 0.142 0.000 1.214 58 D CA -1.404 52.664 54.000 0.113 0.000 0.877 58 D CB 2.174 43.017 40.800 0.070 0.000 1.111 58 D HN 0.242 nan 8.370 nan 0.000 0.478 59 P HA -0.069 nan 4.420 nan 0.000 0.221 59 P C 1.041 178.324 177.300 -0.030 0.000 1.150 59 P CA 0.721 63.583 63.100 -0.397 0.000 0.800 59 P CB 0.362 31.546 31.700 -0.860 0.000 0.787 60 K N -0.478 119.910 120.400 -0.019 0.000 2.362 60 K HA -0.021 4.183 4.320 -0.193 0.000 0.200 60 K C 1.460 178.086 176.600 0.043 0.000 1.046 60 K CA 1.504 57.797 56.287 0.010 0.000 0.952 60 K CB -1.307 31.186 32.500 -0.012 0.000 0.753 60 K HN 0.298 nan 8.250 nan 0.000 0.466 61 T N -1.982 112.609 114.554 0.062 0.000 3.324 61 T HA 0.110 4.344 4.350 -0.193 0.000 0.250 61 T C -0.001 174.594 174.700 -0.175 0.000 1.059 61 T CA -0.354 61.719 62.100 -0.044 0.000 0.951 61 T CB -0.460 68.353 68.868 -0.091 0.000 1.030 61 T HN -0.063 nan 8.240 nan 0.000 0.576 62 Y N 0.276 120.596 120.300 0.035 0.000 2.485 62 Y HA 0.452 4.886 4.550 -0.193 0.000 0.345 62 Y C -1.631 174.297 175.900 0.048 0.000 0.998 62 Y CA -2.484 55.655 58.100 0.065 0.000 1.059 62 Y CB 1.921 40.460 38.460 0.132 0.000 1.234 62 Y HN -0.084 nan 8.280 nan 0.000 0.461 63 P HA -0.104 nan 4.420 nan 0.000 0.215 63 P C -0.119 177.254 177.300 0.120 0.000 1.153 63 P CA 1.270 64.442 63.100 0.120 0.000 0.853 63 P CB 0.422 32.186 31.700 0.106 0.000 0.788 64 S N -3.055 112.740 115.700 0.158 0.000 2.638 64 S HA 0.295 4.649 4.470 -0.193 0.000 0.274 64 S C 0.665 175.352 174.600 0.146 0.000 1.157 64 S CA -0.819 57.454 58.200 0.122 0.000 0.826 64 S CB 1.145 64.400 63.200 0.092 0.000 1.139 64 S HN -0.184 nan 8.310 nan 0.000 0.474 65 K N 0.933 121.402 120.400 0.116 0.000 2.103 65 K HA -0.126 4.078 4.320 -0.193 0.000 0.207 65 K C 1.676 178.371 176.600 0.158 0.000 1.048 65 K CA 1.834 58.210 56.287 0.149 0.000 0.930 65 K CB -0.266 32.300 32.500 0.109 0.000 0.716 65 K HN 0.715 nan 8.250 nan 0.000 0.444 66 E N -0.225 120.037 120.200 0.103 0.000 2.077 66 E HA -0.181 4.053 4.350 -0.193 0.000 0.193 66 E C 1.741 178.373 176.600 0.053 0.000 0.989 66 E CA 0.997 57.439 56.400 0.069 0.000 0.800 66 E CB -0.068 29.666 29.700 0.057 0.000 0.746 66 E HN 0.424 nan 8.360 nan 0.000 0.452 67 A N 0.377 123.252 122.820 0.091 0.000 1.898 67 A HA -0.189 4.015 4.320 -0.193 0.000 0.216 67 A C 2.024 179.581 177.584 -0.044 0.000 1.181 67 A CA 1.384 53.487 52.037 0.110 0.000 0.620 67 A CB -0.880 18.262 19.000 0.238 0.000 0.819 67 A HN 0.577 nan 8.150 nan 0.000 0.442 68 Y N 0.998 121.108 120.300 -0.317 0.000 2.145 68 Y HA -0.195 4.248 4.550 -0.178 0.000 0.286 68 Y C 2.118 177.792 175.900 -0.376 0.000 1.145 68 Y CA 2.230 59.869 58.100 -0.768 0.000 1.148 68 Y CB -0.360 37.820 38.460 -0.467 0.000 0.981 68 Y HN 0.452 nan 8.280 nan 0.000 0.507 69 E N 0.111 120.097 120.200 -0.357 0.000 2.150 69 E HA -0.162 4.072 4.350 -0.193 0.000 0.193 69 E C 2.249 178.719 176.600 -0.217 0.000 0.985 69 E CA 1.264 57.465 56.400 -0.331 0.000 0.814 69 E CB -0.207 29.443 29.700 -0.083 0.000 0.752 69 E HN 0.569 nan 8.360 nan 0.000 0.466 70 I N 1.077 121.563 120.570 -0.140 0.000 2.226 70 I HA -0.270 3.783 4.170 -0.193 0.000 0.245 70 I C 2.521 178.587 176.117 -0.086 0.000 1.100 70 I CA 1.120 62.378 61.300 -0.071 0.000 1.374 70 I CB -0.003 37.988 38.000 -0.014 0.000 1.057 70 I HN 0.037 nan 8.210 nan 0.000 0.413 71 E N 0.537 120.646 120.200 -0.151 0.000 2.072 71 E HA -0.146 4.088 4.350 -0.193 0.000 0.191 71 E C 2.148 178.649 176.600 -0.166 0.000 0.985 71 E CA 1.188 57.518 56.400 -0.117 0.000 0.801 71 E CB -0.155 29.490 29.700 -0.092 0.000 0.750 71 E HN 0.226 nan 8.360 nan 0.000 0.452 72 V N -0.099 119.627 119.914 -0.313 0.000 2.252 72 V HA -0.296 3.708 4.120 -0.193 0.000 0.249 72 V C 2.398 178.426 176.094 -0.110 0.000 1.056 72 V CA 1.838 63.974 62.300 -0.274 0.000 1.022 72 V CB -0.627 30.971 31.823 -0.375 0.000 0.641 72 V HN 0.198 nan 8.190 nan 0.000 0.445 73 V N -0.158 119.725 119.914 -0.052 0.000 2.392 73 V HA -0.312 3.692 4.120 -0.193 0.000 0.249 73 V C 2.487 178.621 176.094 0.068 0.000 1.059 73 V CA 2.271 64.615 62.300 0.073 0.000 1.051 73 V CB -0.729 31.142 31.823 0.081 0.000 0.658 73 V HN 0.642 nan 8.190 nan 0.000 0.455 74 Q N 0.145 119.952 119.800 0.012 0.000 2.061 74 Q HA -0.231 3.993 4.340 -0.193 0.000 0.204 74 Q C 2.224 178.233 176.000 0.015 0.000 0.984 74 Q CA 1.920 57.734 55.803 0.017 0.000 0.846 74 Q CB -0.416 28.326 28.738 0.007 0.000 0.902 74 Q HN 0.592 nan 8.270 nan 0.000 0.421 75 Q N -0.149 119.641 119.800 -0.016 0.000 2.124 75 Q HA -0.087 4.137 4.340 -0.193 0.000 0.202 75 Q C 2.313 178.303 176.000 -0.017 0.000 0.977 75 Q CA 1.347 57.133 55.803 -0.029 0.000 0.850 75 Q CB -0.261 28.433 28.738 -0.073 0.000 0.901 75 Q HN 0.456 nan 8.270 nan 0.000 0.429 76 L N 0.562 121.779 121.223 -0.010 0.000 2.056 76 L HA -0.177 4.047 4.340 -0.193 0.000 0.207 76 L C 2.425 179.365 176.870 0.117 0.000 1.078 76 L CA 0.989 55.830 54.840 0.003 0.000 0.749 76 L CB -0.405 41.585 42.059 -0.114 0.000 0.901 76 L HN 0.063 nan 8.230 nan 0.000 0.433 77 K N 0.119 120.610 120.400 0.151 0.000 2.057 77 K HA -0.202 4.002 4.320 -0.193 0.000 0.206 77 K C 1.999 178.646 176.600 0.078 0.000 1.050 77 K CA 1.245 57.611 56.287 0.132 0.000 0.935 77 K CB -0.219 32.337 32.500 0.092 0.000 0.715 77 K HN 0.180 nan 8.250 nan 0.000 0.439 78 E N 1.424 121.654 120.200 0.051 0.000 2.097 78 E HA -0.170 4.064 4.350 -0.193 0.000 0.196 78 E C 1.136 177.756 176.600 0.033 0.000 1.000 78 E CA 1.549 57.969 56.400 0.033 0.000 0.804 78 E CB 0.130 29.842 29.700 0.019 0.000 0.740 78 E HN -0.041 nan 8.360 nan 0.000 0.454 79 K N 0.346 120.766 120.400 0.033 0.000 2.458 79 K HA 0.072 4.276 4.320 -0.193 0.000 0.194 79 K C -0.182 176.449 176.600 0.052 0.000 1.024 79 K CA 0.330 56.635 56.287 0.030 0.000 1.108 79 K CB 0.205 32.710 32.500 0.008 0.000 0.846 79 K HN 0.307 nan 8.250 nan 0.000 0.518 80 Q N 0.696 120.541 119.800 0.075 0.000 2.468 80 Q HA -0.180 4.044 4.340 -0.193 0.000 0.289 80 Q C -0.407 175.673 176.000 0.135 0.000 1.299 80 Q CA 0.332 56.195 55.803 0.101 0.000 0.838 80 Q CB -1.407 27.379 28.738 0.080 0.000 1.195 80 Q HN 0.171 nan 8.270 nan 0.000 0.456 81 I N 1.282 121.939 120.570 0.144 0.000 2.598 81 I HA -0.051 4.003 4.170 -0.193 0.000 0.284 81 I C 1.389 177.661 176.117 0.259 0.000 1.140 81 I CA 0.503 61.889 61.300 0.143 0.000 1.420 81 I CB 0.646 38.650 38.000 0.006 0.000 1.387 81 I HN 0.229 nan 8.210 nan 0.000 0.553 82 D N 4.987 125.558 120.400 0.286 0.000 2.338 82 D HA 0.066 4.590 4.640 -0.193 0.000 0.208 82 D C -0.061 176.437 176.300 0.330 0.000 0.997 82 D CA 1.012 55.214 54.000 0.337 0.000 0.880 82 D CB 0.656 41.734 40.800 0.463 0.000 0.980 82 D HN 0.329 nan 8.370 nan 0.000 0.509 83 F N 0.483 120.476 119.950 0.071 0.000 2.608 83 F HA 0.329 4.742 4.527 -0.189 0.000 0.309 83 F C -1.305 174.433 175.800 -0.103 0.000 1.103 83 F CA -0.902 57.061 58.000 -0.062 0.000 0.954 83 F CB 1.928 40.874 39.000 -0.091 0.000 1.267 83 F HN -0.439 nan 8.300 nan 0.000 0.444 84 V N 5.164 124.789 119.914 -0.481 0.000 2.448 84 V HA 0.576 4.580 4.120 -0.193 0.000 0.295 84 V C -1.027 174.871 176.094 -0.327 0.000 1.025 84 V CA -0.815 61.264 62.300 -0.367 0.000 0.859 84 V CB 1.705 33.204 31.823 -0.540 0.000 0.988 84 V HN 0.520 nan 8.190 nan 0.000 0.431 85 V N 6.469 126.300 119.914 -0.138 0.000 2.350 85 V HA 0.434 4.438 4.120 -0.193 0.000 0.285 85 V C -0.160 175.910 176.094 -0.040 0.000 1.014 85 V CA -0.474 61.774 62.300 -0.088 0.000 0.831 85 V CB 1.587 33.341 31.823 -0.115 0.000 1.000 85 V HN 0.637 nan 8.190 nan 0.000 0.433 86 L N 4.375 125.577 121.223 -0.036 0.000 2.290 86 L HA 0.717 4.941 4.340 -0.193 0.000 0.284 86 L C 0.533 177.541 176.870 0.231 0.000 1.078 86 L CA -0.181 54.681 54.840 0.038 0.000 0.815 86 L CB 1.245 43.281 42.059 -0.038 0.000 1.162 86 L HN 0.730 nan 8.230 nan 0.000 0.435 87 A N 2.729 125.699 122.820 0.251 0.000 3.317 87 A HA 0.595 4.798 4.320 -0.193 0.000 0.307 87 A C 0.595 178.313 177.584 0.222 0.000 1.003 87 A CA 0.149 52.355 52.037 0.282 0.000 0.882 87 A CB 0.409 19.553 19.000 0.240 0.000 1.136 87 A HN 0.968 nan 8.150 nan 0.000 0.488 88 G N -0.337 108.586 108.800 0.206 0.000 2.215 88 G HA2 -0.216 3.628 3.960 -0.193 0.000 0.198 88 G HA3 -0.216 3.628 3.960 -0.193 0.000 0.198 88 G C -0.313 174.714 174.900 0.213 0.000 1.047 88 G CA 0.108 45.307 45.100 0.165 0.000 0.747 88 G HN 1.342 nan 8.290 nan 0.000 0.495 89 Y N 1.277 121.645 120.300 0.113 0.000 2.383 89 Y HA 0.631 5.183 4.550 0.004 0.000 0.344 89 Y C 1.222 177.174 175.900 0.087 0.000 0.986 89 Y CA -1.348 56.830 58.100 0.130 0.000 1.175 89 Y CB 0.604 39.162 38.460 0.164 0.000 1.152 89 Y HN 0.148 nan 8.280 nan 0.000 0.511 90 M N 5.696 125.121 119.600 -0.293 0.000 2.431 90 M HA 0.209 4.573 4.480 -0.193 0.000 0.237 90 M C -0.071 176.041 176.300 -0.312 0.000 1.130 90 M CA 0.521 55.687 55.300 -0.224 0.000 1.002 90 M CB -0.369 32.145 32.600 -0.143 0.000 1.524 90 M HN 0.522 nan 8.290 nan 0.000 0.482 91 R N 0.366 120.495 120.500 -0.618 0.000 2.598 91 R HA 0.615 4.839 4.340 -0.193 0.000 0.279 91 R C -0.412 175.801 176.300 -0.145 0.000 0.984 91 R CA -0.964 54.900 56.100 -0.394 0.000 0.999 91 R CB 1.625 31.663 30.300 -0.436 0.000 1.114 91 R HN 0.103 nan 8.270 nan 0.000 0.493 92 L N 1.542 122.753 121.223 -0.019 0.000 2.485 92 L HA 0.044 4.268 4.340 -0.193 0.000 0.275 92 L C -0.041 176.917 176.870 0.147 0.000 1.207 92 L CA -0.087 54.789 54.840 0.061 0.000 0.855 92 L CB 0.737 42.818 42.059 0.038 0.000 1.114 92 L HN 0.267 nan 8.230 nan 0.000 0.485 93 V N 3.632 123.632 119.914 0.144 0.000 2.455 93 V HA 0.304 4.308 4.120 -0.193 0.000 0.273 93 V C 0.924 177.067 176.094 0.082 0.000 1.045 93 V CA -0.208 62.168 62.300 0.127 0.000 0.976 93 V CB 0.687 32.534 31.823 0.040 0.000 0.993 93 V HN 0.892 nan 8.190 nan 0.000 0.475 94 G N 5.599 114.453 108.800 0.091 0.000 2.557 94 G HA2 0.424 4.268 3.960 -0.193 0.000 0.292 94 G HA3 0.424 4.268 3.960 -0.193 0.000 0.292 94 G C -1.779 173.146 174.900 0.040 0.000 1.237 94 G CA -1.073 44.066 45.100 0.065 0.000 0.978 94 G HN 0.566 nan 8.290 nan 0.000 0.498 95 P HA -0.021 nan 4.420 nan 0.000 0.218 95 P C 1.916 179.225 177.300 0.014 0.000 1.149 95 P CA 1.358 64.469 63.100 0.018 0.000 0.817 95 P CB 0.137 31.847 31.700 0.016 0.000 0.785 96 T N -0.099 114.466 114.554 0.018 0.000 2.701 96 T HA -0.097 4.137 4.350 -0.193 0.000 0.263 96 T C 1.744 176.455 174.700 0.018 0.000 1.040 96 T CA 0.847 62.954 62.100 0.012 0.000 1.147 96 T CB -0.947 67.926 68.868 0.008 0.000 0.865 96 T HN 0.048 nan 8.240 nan 0.000 0.426 97 L N 0.429 121.665 121.223 0.022 0.000 2.017 97 L HA -0.068 4.156 4.340 -0.193 0.000 0.208 97 L C 2.420 179.316 176.870 0.045 0.000 1.073 97 L CA 1.152 56.012 54.840 0.034 0.000 0.745 97 L CB -0.345 41.708 42.059 -0.010 0.000 0.894 97 L HN 0.224 nan 8.230 nan 0.000 0.432 98 L N 0.080 121.312 121.223 0.014 0.000 2.046 98 L HA -0.099 4.125 4.340 -0.193 0.000 0.208 98 L C 2.503 179.371 176.870 -0.003 0.000 1.077 98 L CA 2.084 56.925 54.840 0.003 0.000 0.747 98 L CB -1.637 40.422 42.059 -0.001 0.000 0.896 98 L HN 0.244 nan 8.230 nan 0.000 0.432 99 G N -1.426 107.369 108.800 -0.008 0.000 2.422 99 G HA2 -0.206 3.638 3.960 -0.193 0.000 0.218 99 G HA3 -0.206 3.638 3.960 -0.193 0.000 0.218 99 G C 1.581 176.441 174.900 -0.067 0.000 1.146 99 G CA 0.804 45.886 45.100 -0.030 0.000 0.769 99 G HN 0.552 nan 8.290 nan 0.000 0.547 100 A N -0.734 122.047 122.820 -0.065 0.000 1.970 100 A HA 0.286 4.490 4.320 -0.193 0.000 0.216 100 A C 1.485 178.796 177.584 -0.454 0.000 1.170 100 A CA 0.751 52.662 52.037 -0.210 0.000 0.645 100 A CB -0.117 18.818 19.000 -0.108 0.000 0.816 100 A HN 0.391 nan 8.150 nan 0.000 0.447 101 Y N 0.804 121.058 120.300 -0.077 0.000 2.715 101 Y HA 0.196 4.631 4.550 -0.192 0.000 0.255 101 Y C 0.043 175.870 175.900 -0.122 0.000 1.139 101 Y CA -0.851 57.185 58.100 -0.107 0.000 1.151 101 Y CB 0.085 38.454 38.460 -0.152 0.000 1.201 101 Y HN 0.471 nan 8.280 nan 0.000 0.556 102 E N -0.193 119.998 120.200 -0.015 0.000 2.529 102 E HA 0.230 4.464 4.350 -0.193 0.000 0.259 102 E C 1.317 177.905 176.600 -0.020 0.000 0.966 102 E CA 0.894 57.279 56.400 -0.024 0.000 0.937 102 E CB 0.458 30.139 29.700 -0.032 0.000 0.923 102 E HN 0.483 nan 8.360 nan 0.000 0.468 103 G N 3.769 112.553 108.800 -0.026 0.000 2.179 103 G HA2 -0.358 3.486 3.960 -0.193 0.000 0.260 103 G HA3 -0.358 3.486 3.960 -0.193 0.000 0.260 103 G C 0.724 175.641 174.900 0.028 0.000 0.977 103 G CA 0.463 45.558 45.100 -0.008 0.000 0.641 103 G HN 0.596 nan 8.290 nan 0.000 0.533 104 R N -0.579 119.829 120.500 -0.152 0.000 2.600 104 R HA 0.463 4.687 4.340 -0.193 0.000 0.392 104 R C 0.069 175.762 176.300 -1.012 0.000 1.032 104 R CA -0.118 55.621 56.100 -0.602 0.000 1.139 104 R CB 0.664 30.834 30.300 -0.217 0.000 1.400 104 R HN 0.416 nan 8.270 nan 0.000 0.566 105 I N 1.543 121.764 120.570 -0.582 0.000 2.436 105 I HA 0.345 4.399 4.170 -0.193 0.000 0.289 105 I C -0.054 175.839 176.117 -0.374 0.000 1.010 105 I CA -1.290 59.693 61.300 -0.528 0.000 1.098 105 I CB 1.996 39.790 38.000 -0.344 0.000 1.266 105 I HN -0.237 nan 8.210 nan 0.000 0.434 106 V N 2.612 122.304 119.914 -0.370 0.000 3.046 106 V HA 0.682 4.686 4.120 -0.193 0.000 0.316 106 V C -0.925 175.062 176.094 -0.177 0.000 1.104 106 V CA -0.548 61.607 62.300 -0.241 0.000 1.006 106 V CB 2.096 33.851 31.823 -0.113 0.000 1.058 106 V HN 0.912 nan 8.190 nan 0.000 0.440 107 N N 0.555 119.086 118.700 -0.281 0.000 2.396 107 N HA 0.576 5.200 4.740 -0.193 0.000 0.275 107 N C -2.017 173.314 175.510 -0.298 0.000 1.218 107 N CA -0.643 52.261 53.050 -0.243 0.000 0.812 107 N CB 3.155 41.413 38.487 -0.383 0.000 1.592 107 N HN 0.951 nan 8.380 nan 0.000 0.480 108 I N 1.146 121.575 120.570 -0.234 0.000 2.603 108 I HA 0.410 4.463 4.170 -0.193 0.000 0.300 108 I C -1.411 174.703 176.117 -0.005 0.000 1.017 108 I CA -0.533 60.570 61.300 -0.329 0.000 1.098 108 I CB 1.592 39.138 38.000 -0.758 0.000 1.279 108 I HN 0.714 nan 8.210 nan 0.000 0.437 109 H N 6.961 125.999 119.070 -0.053 0.000 2.947 109 H HA 0.477 4.908 4.556 -0.207 0.000 0.354 109 H C -2.622 172.707 175.328 0.002 0.000 1.085 109 H CA -1.674 54.385 56.048 0.018 0.000 1.253 109 H CB 2.647 32.463 29.762 0.091 0.000 1.757 109 H HN 0.196 nan 8.280 nan 0.000 0.523 110 P HA 0.145 nan 4.420 nan 0.000 0.214 110 P C -1.099 176.099 177.300 -0.169 0.000 1.807 110 P CA -0.048 62.907 63.100 -0.241 0.000 0.921 110 P CB -0.178 31.389 31.700 -0.221 0.000 1.835 111 S N -0.127 115.578 115.700 0.008 0.000 2.656 111 S HA 0.495 4.849 4.470 -0.193 0.000 0.273 111 S C -0.793 173.919 174.600 0.187 0.000 1.168 111 S CA -0.924 57.384 58.200 0.180 0.000 0.817 111 S CB 0.894 64.315 63.200 0.369 0.000 1.146 111 S HN -0.010 nan 8.310 nan 0.000 0.475 112 L N 2.182 123.502 121.223 0.161 0.000 2.356 112 L HA 0.366 4.590 4.340 -0.193 0.000 0.282 112 L C -0.352 176.552 176.870 0.057 0.000 1.132 112 L CA -0.534 54.361 54.840 0.092 0.000 0.923 112 L CB -0.098 41.999 42.059 0.063 0.000 1.278 112 L HN 0.540 nan 8.230 nan 0.000 0.436 113 L N 5.508 126.757 121.223 0.043 0.000 2.514 113 L HA 0.026 4.250 4.340 -0.193 0.000 0.280 113 L C -0.867 175.964 176.870 -0.065 0.000 1.223 113 L CA -0.833 53.979 54.840 -0.047 0.000 0.864 113 L CB 0.303 42.277 42.059 -0.141 0.000 1.118 113 L HN 0.431 nan 8.230 nan 0.000 0.494 114 P HA 0.073 nan 4.420 nan 0.000 0.255 114 P C 0.036 177.243 177.300 -0.156 0.000 1.248 114 P CA 0.044 63.069 63.100 -0.125 0.000 0.807 114 P CB 0.371 32.004 31.700 -0.113 0.000 1.150 115 A N 0.467 123.173 122.820 -0.189 0.000 2.462 115 A HA 0.331 4.535 4.320 -0.193 0.000 0.243 115 A C -0.011 177.433 177.584 -0.233 0.000 1.076 115 A CA -0.239 51.548 52.037 -0.417 0.000 0.773 115 A CB -1.008 17.650 19.000 -0.569 0.000 1.010 115 A HN 0.120 nan 8.150 nan 0.000 0.493 116 F N -0.445 119.529 119.950 0.040 0.000 2.866 116 F HA -0.140 4.267 4.527 -0.199 0.000 0.254 116 F C -1.840 174.048 175.800 0.146 0.000 1.009 116 F CA 0.454 58.503 58.000 0.081 0.000 0.907 116 F CB -2.236 36.817 39.000 0.088 0.000 0.859 116 F HN 0.486 nan 8.300 nan 0.000 0.842 117 P HA 0.485 nan 4.420 nan 0.000 0.274 117 P C 0.911 178.278 177.300 0.112 0.000 1.256 117 P CA 1.092 64.182 63.100 -0.016 0.000 0.795 117 P CB 1.419 33.059 31.700 -0.101 0.000 1.038 118 G N -0.434 108.416 108.800 0.083 0.000 2.615 118 G HA2 -0.173 3.671 3.960 -0.193 0.000 0.218 118 G HA3 -0.173 3.671 3.960 -0.193 0.000 0.218 118 G C -0.736 174.253 174.900 0.150 0.000 1.339 118 G CA -0.526 44.639 45.100 0.108 0.000 0.884 118 G HN 0.570 nan 8.290 nan 0.000 0.559 119 L N 1.026 122.250 121.223 0.003 0.000 2.452 119 L HA 0.372 4.596 4.340 -0.193 0.000 0.267 119 L C 1.211 177.994 176.870 -0.144 0.000 1.188 119 L CA -0.075 54.642 54.840 -0.206 0.000 0.821 119 L CB 0.317 42.127 42.059 -0.414 0.000 1.102 119 L HN 0.839 nan 8.230 nan 0.000 0.470 120 H N 0.645 119.718 119.070 0.005 0.000 2.770 120 H HA -0.179 4.279 4.556 -0.163 0.000 0.309 120 H C 1.140 176.435 175.328 -0.055 0.000 1.206 120 H CA 0.592 56.622 56.048 -0.031 0.000 1.147 120 H CB -1.377 28.370 29.762 -0.025 0.000 1.422 120 H HN 0.829 nan 8.280 nan 0.000 0.420 121 A N 0.333 123.148 122.820 -0.009 0.000 2.015 121 A HA -0.043 4.161 4.320 -0.193 0.000 0.219 121 A C 2.517 180.016 177.584 -0.142 0.000 1.163 121 A CA 1.246 53.264 52.037 -0.032 0.000 0.646 121 A CB -0.190 18.787 19.000 -0.039 0.000 0.806 121 A HN 0.458 nan 8.150 nan 0.000 0.448 122 I N -0.779 119.720 120.570 -0.118 0.000 2.202 122 I HA -0.197 3.857 4.170 -0.193 0.000 0.242 122 I C 2.492 178.517 176.117 -0.153 0.000 1.091 122 I CA 1.640 62.861 61.300 -0.132 0.000 1.368 122 I CB -0.298 37.650 38.000 -0.087 0.000 1.058 122 I HN 0.343 nan 8.210 nan 0.000 0.410 123 E N 1.307 121.448 120.200 -0.099 0.000 2.110 123 E HA -0.254 3.980 4.350 -0.193 0.000 0.193 123 E C 2.137 178.637 176.600 -0.167 0.000 0.988 123 E CA 1.596 57.932 56.400 -0.106 0.000 0.804 123 E CB -0.144 29.515 29.700 -0.068 0.000 0.745 123 E HN 0.423 nan 8.360 nan 0.000 0.458 124 Q N -0.451 119.227 119.800 -0.204 0.000 2.096 124 Q HA -0.175 4.049 4.340 -0.193 0.000 0.204 124 Q C 2.205 177.776 176.000 -0.714 0.000 0.982 124 Q CA 1.643 57.247 55.803 -0.331 0.000 0.850 124 Q CB -0.287 28.300 28.738 -0.251 0.000 0.901 124 Q HN 0.419 nan 8.270 nan 0.000 0.422 125 A N 0.875 123.138 122.820 -0.928 0.000 1.898 125 A HA -0.160 4.043 4.320 -0.193 0.000 0.216 125 A C 2.003 179.368 177.584 -0.365 0.000 1.181 125 A CA 0.956 52.445 52.037 -0.914 0.000 0.620 125 A CB -0.443 18.217 19.000 -0.566 0.000 0.819 125 A HN 0.243 nan 8.150 nan 0.000 0.442 126 I N -0.179 120.241 120.570 -0.251 0.000 2.127 126 I HA -0.225 3.829 4.170 -0.193 0.000 0.241 126 I C 2.570 178.622 176.117 -0.108 0.000 1.075 126 I CA 1.602 62.820 61.300 -0.137 0.000 1.334 126 I CB -1.154 36.782 38.000 -0.108 0.000 1.040 126 I HN 0.372 nan 8.210 nan 0.000 0.405 127 R N 0.468 120.894 120.500 -0.124 0.000 2.148 127 R HA -0.054 4.170 4.340 -0.193 0.000 0.227 127 R C 2.068 178.347 176.300 -0.036 0.000 1.103 127 R CA 1.255 57.313 56.100 -0.070 0.000 0.983 127 R CB -0.237 30.027 30.300 -0.061 0.000 0.874 127 R HN 0.337 nan 8.270 nan 0.000 0.451 128 A N 0.915 123.705 122.820 -0.050 0.000 2.208 128 A HA -0.012 4.192 4.320 -0.193 0.000 0.209 128 A C 0.131 177.749 177.584 0.056 0.000 1.161 128 A CA -0.012 52.060 52.037 0.058 0.000 0.782 128 A CB -0.003 19.133 19.000 0.226 0.000 0.816 128 A HN 0.378 nan 8.150 nan 0.000 0.477 129 N N -0.615 118.088 118.700 0.006 0.000 2.740 129 N HA -0.137 4.487 4.740 -0.193 0.000 0.248 129 N C 0.200 175.734 175.510 0.040 0.000 1.062 129 N CA 1.007 54.065 53.050 0.013 0.000 0.704 129 N CB -2.184 36.313 38.487 0.016 0.000 0.968 129 N HN 0.795 nan 8.380 nan 0.000 0.547 130 V N -2.236 117.712 119.914 0.057 0.000 3.133 130 V HA 0.367 4.371 4.120 -0.193 0.000 0.305 130 V C 1.419 177.542 176.094 0.047 0.000 1.084 130 V CA -0.132 62.222 62.300 0.089 0.000 1.089 130 V CB 1.576 33.509 31.823 0.184 0.000 1.073 130 V HN -0.051 nan 8.190 nan 0.000 0.477 131 K N 0.976 121.405 120.400 0.048 0.000 2.367 131 K HA 0.416 4.620 4.320 -0.193 0.000 0.195 131 K C -0.235 176.384 176.600 0.031 0.000 1.060 131 K CA 0.432 56.736 56.287 0.029 0.000 1.022 131 K CB 1.004 33.519 32.500 0.024 0.000 0.894 131 K HN 0.584 nan 8.250 nan 0.000 0.540 132 V N 0.674 120.617 119.914 0.048 0.000 2.638 132 V HA 0.329 4.333 4.120 -0.193 0.000 0.306 132 V C -0.001 176.139 176.094 0.075 0.000 1.052 132 V CA -0.604 61.725 62.300 0.047 0.000 0.885 132 V CB 2.175 34.022 31.823 0.040 0.000 0.999 132 V HN 0.107 nan 8.190 nan 0.000 0.424 133 T N 2.349 116.939 114.554 0.060 0.000 2.573 133 T HA 0.968 5.202 4.350 -0.193 0.000 0.259 133 T C 0.010 174.745 174.700 0.058 0.000 0.886 133 T CA 0.270 62.423 62.100 0.088 0.000 1.110 133 T CB 1.784 70.691 68.868 0.066 0.000 1.421 133 T HN 1.316 nan 8.240 nan 0.000 0.523 134 G N -0.405 108.426 108.800 0.051 0.000 2.399 134 G HA2 0.452 4.295 3.960 -0.193 0.000 0.256 134 G HA3 0.452 4.295 3.960 -0.193 0.000 0.256 134 G C -1.924 172.987 174.900 0.018 0.000 1.236 134 G CA 0.163 45.279 45.100 0.026 0.000 0.914 134 G HN 0.925 nan 8.290 nan 0.000 0.482 135 V N 0.225 120.147 119.914 0.013 0.000 2.789 135 V HA 0.801 4.805 4.120 -0.193 0.000 0.311 135 V C -0.422 175.686 176.094 0.023 0.000 1.073 135 V CA -0.491 61.809 62.300 -0.001 0.000 0.921 135 V CB 2.005 33.805 31.823 -0.038 0.000 1.009 135 V HN 0.914 nan 8.190 nan 0.000 0.426 136 T N 5.041 119.624 114.554 0.049 0.000 2.848 136 T HA 0.692 4.926 4.350 -0.193 0.000 0.285 136 T C -0.622 174.112 174.700 0.058 0.000 0.995 136 T CA -0.223 61.922 62.100 0.075 0.000 0.970 136 T CB 1.384 70.325 68.868 0.121 0.000 0.976 136 T HN 0.387 nan 8.240 nan 0.000 0.441 137 I N 3.962 124.545 120.570 0.021 0.000 2.404 137 I HA 0.547 4.601 4.170 -0.193 0.000 0.293 137 I C -0.242 175.916 176.117 0.067 0.000 0.992 137 I CA -0.745 60.524 61.300 -0.052 0.000 1.149 137 I CB 1.264 39.197 38.000 -0.111 0.000 1.315 137 I HN 0.846 nan 8.210 nan 0.000 0.446 138 H N 3.253 122.291 119.070 -0.054 0.000 3.046 138 H HA 0.478 4.914 4.556 -0.201 0.000 0.361 138 H C -1.623 173.685 175.328 -0.034 0.000 1.235 138 H CA -0.969 55.068 56.048 -0.018 0.000 1.146 138 H CB 0.657 30.430 29.762 0.018 0.000 1.859 138 H HN 0.295 nan 8.280 nan 0.000 0.548 139 Y N 1.042 121.391 120.300 0.082 0.000 2.578 139 Y HA 0.252 4.685 4.550 -0.195 0.000 0.339 139 Y C 0.371 176.301 175.900 0.049 0.000 1.231 139 Y CA -0.017 58.091 58.100 0.013 0.000 1.461 139 Y CB 0.740 39.233 38.460 0.054 0.000 1.323 139 Y HN 0.435 nan 8.280 nan 0.000 0.590 140 V N 4.840 124.822 119.914 0.112 0.000 2.406 140 V HA 0.193 4.197 4.120 -0.193 0.000 0.272 140 V C -0.204 175.942 176.094 0.087 0.000 1.043 140 V CA -0.440 61.907 62.300 0.078 0.000 0.915 140 V CB 0.977 32.767 31.823 -0.054 0.000 0.988 140 V HN 0.744 nan 8.190 nan 0.000 0.466 141 D N 2.254 122.713 120.400 0.099 0.000 2.666 141 D HA 0.336 4.860 4.640 -0.193 0.000 0.252 141 D C 1.163 177.484 176.300 0.036 0.000 1.143 141 D CA -0.694 53.336 54.000 0.050 0.000 1.096 141 D CB 0.785 41.611 40.800 0.042 0.000 1.260 141 D HN 0.364 nan 8.370 nan 0.000 0.633 142 E N 0.095 120.307 120.200 0.020 0.000 2.085 142 E HA -0.052 4.182 4.350 -0.193 0.000 0.194 142 E C 1.037 177.648 176.600 0.019 0.000 0.994 142 E CA 0.822 57.232 56.400 0.016 0.000 0.801 142 E CB -0.306 29.399 29.700 0.008 0.000 0.743 142 E HN 0.433 nan 8.360 nan 0.000 0.453 143 G N 0.520 109.327 108.800 0.011 0.000 2.588 143 G HA2 0.270 4.114 3.960 -0.193 0.000 0.281 143 G HA3 0.270 4.114 3.960 -0.193 0.000 0.281 143 G C -0.161 174.741 174.900 0.003 0.000 1.236 143 G CA -0.627 44.474 45.100 0.002 0.000 0.969 143 G HN 0.092 nan 8.290 nan 0.000 0.504 144 M N 1.352 120.944 119.600 -0.014 0.000 2.292 144 M HA 0.126 4.490 4.480 -0.193 0.000 0.342 144 M C -0.297 175.956 176.300 -0.078 0.000 1.538 144 M CA 0.249 55.535 55.300 -0.024 0.000 1.163 144 M CB -0.164 32.420 32.600 -0.027 0.000 1.823 144 M HN 0.623 nan 8.290 nan 0.000 0.462 145 D N 2.007 122.370 120.400 -0.061 0.000 2.837 145 D HA -0.139 4.384 4.640 -0.193 0.000 0.230 145 D C -0.044 176.036 176.300 -0.367 0.000 1.152 145 D CA 1.448 55.320 54.000 -0.214 0.000 0.736 145 D CB -1.440 39.100 40.800 -0.432 0.000 1.084 145 D HN 0.830 nan 8.370 nan 0.000 0.429 146 T N -2.749 111.712 114.554 -0.155 0.000 2.943 146 T HA 0.705 4.939 4.350 -0.193 0.000 0.284 146 T C 0.577 175.277 174.700 0.000 0.000 1.015 146 T CA 0.174 62.199 62.100 -0.125 0.000 1.042 146 T CB 2.886 71.723 68.868 -0.051 0.000 1.055 146 T HN 0.816 nan 8.240 nan 0.000 0.500 147 G N 1.270 110.084 108.800 0.022 0.000 2.402 147 G HA2 0.259 4.103 3.960 -0.193 0.000 0.666 147 G HA3 0.259 4.103 3.960 -0.193 0.000 0.666 147 G C -3.404 171.593 174.900 0.161 0.000 1.402 147 G CA -1.233 43.953 45.100 0.143 0.000 0.920 147 G HN 0.760 nan 8.290 nan 0.000 0.651 148 P HA 0.251 nan 4.420 nan 0.000 0.261 148 P C 0.313 177.771 177.300 0.264 0.000 1.183 148 P CA 0.125 63.343 63.100 0.196 0.000 0.761 148 P CB 0.320 32.137 31.700 0.195 0.000 0.785 149 I N 4.418 125.086 120.570 0.164 0.000 2.396 149 I HA 0.064 4.118 4.170 -0.193 0.000 0.289 149 I C 1.663 177.864 176.117 0.141 0.000 1.056 149 I CA 0.157 61.546 61.300 0.148 0.000 1.365 149 I CB 0.578 38.621 38.000 0.071 0.000 1.407 149 I HN 0.388 nan 8.210 nan 0.000 0.509 150 I N 5.473 126.115 120.570 0.120 0.000 2.628 150 I HA 0.185 4.239 4.170 -0.193 0.000 0.255 150 I C 0.926 177.084 176.117 0.068 0.000 1.119 150 I CA 0.472 61.824 61.300 0.086 0.000 1.448 150 I CB 0.086 38.087 38.000 0.002 0.000 1.133 150 I HN 0.639 nan 8.210 nan 0.000 0.438 151 A N 0.236 123.090 122.820 0.056 0.000 2.574 151 A HA 0.752 4.956 4.320 -0.193 0.000 0.297 151 A C -1.207 176.400 177.584 0.039 0.000 1.062 151 A CA -0.447 51.618 52.037 0.046 0.000 0.686 151 A CB 1.575 20.601 19.000 0.045 0.000 1.285 151 A HN 0.141 nan 8.150 nan 0.000 0.403 152 Q N -0.013 119.808 119.800 0.034 0.000 2.416 152 Q HA 0.626 4.850 4.340 -0.193 0.000 0.281 152 Q C -1.405 174.610 176.000 0.024 0.000 1.067 152 Q CA -0.610 55.210 55.803 0.029 0.000 0.809 152 Q CB 3.078 31.835 28.738 0.031 0.000 1.418 152 Q HN 0.773 nan 8.270 nan 0.000 0.411 153 E N 0.665 120.877 120.200 0.019 0.000 2.278 153 E HA 0.610 4.844 4.350 -0.193 0.000 0.272 153 E C -1.661 174.948 176.600 0.015 0.000 0.890 153 E CA -0.513 55.896 56.400 0.016 0.000 0.770 153 E CB 1.600 31.307 29.700 0.011 0.000 1.212 153 E HN 0.697 nan 8.360 nan 0.000 0.415 154 A N 2.854 125.684 122.820 0.017 0.000 2.371 154 A HA 0.561 4.765 4.320 -0.193 0.000 0.257 154 A C -0.663 176.928 177.584 0.011 0.000 1.089 154 A CA -0.389 51.659 52.037 0.019 0.000 0.794 154 A CB 0.949 19.961 19.000 0.020 0.000 1.029 154 A HN 0.362 nan 8.150 nan 0.000 0.488 155 V N 2.053 121.974 119.914 0.011 0.000 2.525 155 V HA 0.298 4.302 4.120 -0.193 0.000 0.299 155 V C 0.137 176.235 176.094 0.007 0.000 1.034 155 V CA -0.580 61.722 62.300 0.003 0.000 0.863 155 V CB 1.792 33.610 31.823 -0.009 0.000 0.999 155 V HN 0.931 nan 8.190 nan 0.000 0.423 156 S N 5.270 120.973 115.700 0.005 0.000 2.564 156 S HA 0.518 4.872 4.470 -0.193 0.000 0.278 156 S C -0.033 174.567 174.600 -0.000 0.000 1.333 156 S CA -0.242 57.961 58.200 0.006 0.000 1.048 156 S CB 0.523 63.727 63.200 0.006 0.000 0.900 156 S HN 0.531 nan 8.310 nan 0.000 0.505 157 I N 3.505 124.075 120.570 0.001 0.000 2.291 157 I HA 0.211 4.265 4.170 -0.193 0.000 0.290 157 I C 0.428 176.542 176.117 -0.005 0.000 1.050 157 I CA -0.543 60.752 61.300 -0.007 0.000 1.245 157 I CB 0.551 38.544 38.000 -0.012 0.000 1.405 157 I HN 0.457 nan 8.210 nan 0.000 0.478 158 E N 5.354 125.550 120.200 -0.007 0.000 2.371 158 E HA 0.098 4.332 4.350 -0.193 0.000 0.257 158 E C 0.889 177.486 176.600 -0.006 0.000 1.134 158 E CA -0.313 56.085 56.400 -0.005 0.000 0.919 158 E CB 0.939 30.637 29.700 -0.005 0.000 1.025 158 E HN 0.415 nan 8.360 nan 0.000 0.438 159 E N 1.240 121.437 120.200 -0.004 0.000 2.110 159 E HA -0.193 4.041 4.350 -0.193 0.000 0.193 159 E C 1.415 178.010 176.600 -0.007 0.000 0.988 159 E CA 0.985 57.382 56.400 -0.005 0.000 0.804 159 E CB 0.108 29.806 29.700 -0.003 0.000 0.745 159 E HN 0.533 nan 8.360 nan 0.000 0.458 160 E N 1.374 121.570 120.200 -0.007 0.000 2.502 160 E HA -0.052 4.182 4.350 -0.193 0.000 0.194 160 E C -0.207 176.386 176.600 -0.011 0.000 1.062 160 E CA 0.130 56.525 56.400 -0.008 0.000 0.867 160 E CB -0.064 29.633 29.700 -0.006 0.000 0.888 160 E HN -0.011 nan 8.360 nan 0.000 0.510 161 D N 2.681 123.073 120.400 -0.013 0.000 2.414 161 D HA 0.076 4.600 4.640 -0.193 0.000 0.242 161 D C 0.326 176.613 176.300 -0.020 0.000 1.129 161 D CA 0.546 54.536 54.000 -0.017 0.000 0.885 161 D CB 1.378 42.167 40.800 -0.019 0.000 1.198 161 D HN 0.244 nan 8.370 nan 0.000 0.437 162 T N -0.992 113.549 114.554 -0.022 0.000 2.919 162 T HA 0.232 4.466 4.350 -0.193 0.000 0.282 162 T C 1.251 175.932 174.700 -0.031 0.000 1.020 162 T CA -0.879 61.205 62.100 -0.025 0.000 0.994 162 T CB 1.041 69.896 68.868 -0.021 0.000 1.180 162 T HN 0.118 nan 8.240 nan 0.000 0.566 163 L N 0.655 121.856 121.223 -0.036 0.000 2.013 163 L HA -0.068 4.156 4.340 -0.193 0.000 0.212 163 L C 2.631 179.482 176.870 -0.032 0.000 1.073 163 L CA 2.359 57.175 54.840 -0.041 0.000 0.753 163 L CB -0.949 41.084 42.059 -0.044 0.000 0.890 163 L HN 0.970 nan 8.230 nan 0.000 0.432 164 E N -1.236 118.949 120.200 -0.025 0.000 2.051 164 E HA -0.249 3.984 4.350 -0.193 0.000 0.192 164 E C 1.996 178.585 176.600 -0.017 0.000 0.991 164 E CA 1.989 58.378 56.400 -0.018 0.000 0.799 164 E CB -0.181 29.511 29.700 -0.013 0.000 0.748 164 E HN 0.732 nan 8.360 nan 0.000 0.449 165 T N -0.507 114.036 114.554 -0.018 0.000 2.904 165 T HA -0.127 4.107 4.350 -0.193 0.000 0.267 165 T C 1.961 176.648 174.700 -0.022 0.000 1.059 165 T CA 0.891 62.981 62.100 -0.017 0.000 1.137 165 T CB -0.238 68.621 68.868 -0.014 0.000 0.879 165 T HN 0.149 nan 8.240 nan 0.000 0.467 166 L N 1.852 123.058 121.223 -0.028 0.000 2.056 166 L HA 0.068 4.291 4.340 -0.193 0.000 0.207 166 L C 2.569 179.414 176.870 -0.041 0.000 1.078 166 L CA 1.922 56.741 54.840 -0.035 0.000 0.749 166 L CB -1.311 40.724 42.059 -0.041 0.000 0.901 166 L HN 0.252 nan 8.230 nan 0.000 0.433 167 T N -0.858 113.673 114.554 -0.039 0.000 2.684 167 T HA -0.198 4.036 4.350 -0.193 0.000 0.267 167 T C 1.727 176.401 174.700 -0.044 0.000 1.036 167 T CA 2.039 64.115 62.100 -0.040 0.000 1.148 167 T CB -0.575 68.277 68.868 -0.027 0.000 0.863 167 T HN 0.454 nan 8.240 nan 0.000 0.436 168 T N 1.976 116.512 114.554 -0.031 0.000 2.684 168 T HA -0.120 4.114 4.350 -0.193 0.000 0.267 168 T C 2.030 176.701 174.700 -0.049 0.000 1.036 168 T CA 1.289 63.372 62.100 -0.029 0.000 1.148 168 T CB -0.232 68.629 68.868 -0.011 0.000 0.863 168 T HN 0.439 nan 8.240 nan 0.000 0.436 169 K N 0.346 120.721 120.400 -0.043 0.000 2.057 169 K HA -0.022 4.182 4.320 -0.193 0.000 0.207 169 K C 2.250 178.809 176.600 -0.068 0.000 1.049 169 K CA 1.052 57.312 56.287 -0.045 0.000 0.931 169 K CB -0.207 32.274 32.500 -0.032 0.000 0.714 169 K HN 0.236 nan 8.250 nan 0.000 0.440 170 I N 1.644 122.169 120.570 -0.075 0.000 2.252 170 I HA -0.252 3.802 4.170 -0.193 0.000 0.245 170 I C 2.267 178.296 176.117 -0.148 0.000 1.102 170 I CA 1.580 62.827 61.300 -0.090 0.000 1.385 170 I CB -0.958 36.994 38.000 -0.079 0.000 1.064 170 I HN 0.302 nan 8.210 nan 0.000 0.414 171 Q N 0.442 120.130 119.800 -0.187 0.000 2.124 171 Q HA -0.153 4.071 4.340 -0.193 0.000 0.202 171 Q C 2.426 178.040 176.000 -0.642 0.000 0.977 171 Q CA 1.726 57.294 55.803 -0.391 0.000 0.850 171 Q CB -0.182 28.392 28.738 -0.273 0.000 0.901 171 Q HN 0.533 nan 8.270 nan 0.000 0.429 172 A N 0.468 123.100 122.820 -0.313 0.000 1.883 172 A HA -0.182 4.022 4.320 -0.193 0.000 0.217 172 A C 2.339 179.850 177.584 -0.122 0.000 1.186 172 A CA 1.635 53.569 52.037 -0.171 0.000 0.624 172 A CB -0.827 18.138 19.000 -0.058 0.000 0.822 172 A HN 0.221 nan 8.150 nan 0.000 0.444 173 V N 0.095 119.945 119.914 -0.108 0.000 2.261 173 V HA -0.294 3.709 4.120 -0.193 0.000 0.246 173 V C 2.413 178.477 176.094 -0.050 0.000 1.047 173 V CA 2.335 64.601 62.300 -0.057 0.000 1.015 173 V CB -1.002 30.793 31.823 -0.046 0.000 0.642 173 V HN 0.655 nan 8.190 nan 0.000 0.446 174 E N -0.434 119.702 120.200 -0.107 0.000 2.070 174 E HA -0.273 3.961 4.350 -0.193 0.000 0.197 174 E C 2.061 178.726 176.600 0.109 0.000 1.004 174 E CA 1.948 58.323 56.400 -0.041 0.000 0.805 174 E CB -0.332 29.324 29.700 -0.073 0.000 0.744 174 E HN 0.779 nan 8.360 nan 0.000 0.451 175 H N -0.359 118.749 119.070 0.064 0.000 2.421 175 H HA -0.051 4.387 4.556 -0.196 0.000 0.298 175 H C 2.331 177.697 175.328 0.063 0.000 1.087 175 H CA 0.980 57.070 56.048 0.069 0.000 1.330 175 H CB 0.070 29.859 29.762 0.045 0.000 1.388 175 H HN 0.010 nan 8.280 nan 0.000 0.526 176 R N 0.640 121.231 120.500 0.151 0.000 2.066 176 R HA -0.069 4.154 4.340 -0.193 0.000 0.224 176 R C 2.074 178.434 176.300 0.101 0.000 1.122 176 R CA 0.669 56.829 56.100 0.099 0.000 0.974 176 R CB -0.075 30.261 30.300 0.061 0.000 0.871 176 R HN 0.205 nan 8.270 nan 0.000 0.435 177 L N 0.160 121.441 121.223 0.097 0.000 2.109 177 L HA -0.093 4.131 4.340 -0.193 0.000 0.207 177 L C 2.017 178.990 176.870 0.172 0.000 1.086 177 L CA 1.491 56.389 54.840 0.097 0.000 0.760 177 L CB -0.719 41.369 42.059 0.049 0.000 0.910 177 L HN 0.198 nan 8.230 nan 0.000 0.437 178 Y N 0.997 121.326 120.300 0.048 0.000 2.114 178 Y HA -0.102 4.329 4.550 -0.198 0.000 0.284 178 Y C -0.370 175.555 175.900 0.043 0.000 1.143 178 Y CA 1.069 59.196 58.100 0.044 0.000 1.135 178 Y CB -1.914 36.579 38.460 0.055 0.000 0.980 178 Y HN 0.225 nan 8.280 nan 0.000 0.499 179 P HA -0.096 nan 4.420 nan 0.000 0.217 179 P C 1.475 178.830 177.300 0.093 0.000 1.151 179 P CA 2.294 65.434 63.100 0.067 0.000 0.828 179 P CB -0.224 31.499 31.700 0.039 0.000 0.788 180 A N -0.903 121.979 122.820 0.103 0.000 1.933 180 A HA -0.162 4.042 4.320 -0.193 0.000 0.218 180 A C 2.173 179.843 177.584 0.143 0.000 1.175 180 A CA 2.270 54.371 52.037 0.106 0.000 0.628 180 A CB -1.825 17.221 19.000 0.078 0.000 0.814 180 A HN 0.151 nan 8.150 nan 0.000 0.444 181 T N 0.325 114.963 114.554 0.140 0.000 2.812 181 T HA -0.009 4.225 4.350 -0.193 0.000 0.264 181 T C 1.809 176.569 174.700 0.099 0.000 1.042 181 T CA 1.285 63.460 62.100 0.125 0.000 1.140 181 T CB -0.342 68.613 68.868 0.144 0.000 0.870 181 T HN 0.359 nan 8.240 nan 0.000 0.445 182 L N 0.340 121.621 121.223 0.097 0.000 2.046 182 L HA -0.148 4.076 4.340 -0.193 0.000 0.208 182 L C 2.561 179.446 176.870 0.025 0.000 1.077 182 L CA 1.653 56.502 54.840 0.014 0.000 0.747 182 L CB -0.611 41.419 42.059 -0.049 0.000 0.896 182 L HN 0.368 nan 8.230 nan 0.000 0.432 183 H N 0.527 119.590 119.070 -0.011 0.000 2.319 183 H HA -0.180 4.260 4.556 -0.194 0.000 0.299 183 H C 2.257 177.590 175.328 0.009 0.000 1.092 183 H CA 1.883 57.928 56.048 -0.005 0.000 1.302 183 H CB 0.129 29.890 29.762 -0.000 0.000 1.373 183 H HN 0.120 nan 8.280 nan 0.000 0.497 184 K N -0.523 119.859 120.400 -0.029 0.000 2.057 184 K HA -0.093 4.111 4.320 -0.193 0.000 0.206 184 K C 2.200 178.766 176.600 -0.057 0.000 1.050 184 K CA 1.193 57.440 56.287 -0.066 0.000 0.935 184 K CB -0.168 32.358 32.500 0.042 0.000 0.715 184 K HN 0.196 nan 8.250 nan 0.000 0.439 185 L N 0.925 122.135 121.223 -0.022 0.000 2.056 185 L HA -0.089 4.135 4.340 -0.193 0.000 0.207 185 L C 1.459 178.327 176.870 -0.004 0.000 1.078 185 L CA 1.603 56.445 54.840 0.003 0.000 0.749 185 L CB -0.012 42.033 42.059 -0.024 0.000 0.901 185 L HN 0.099 nan 8.230 nan 0.000 0.433 186 L N -0.919 120.267 121.223 -0.061 0.000 2.728 186 L HA 0.188 4.412 4.340 -0.193 0.000 0.235 186 L C 0.945 177.833 176.870 0.029 0.000 1.197 186 L CA -0.349 54.495 54.840 0.006 0.000 0.992 186 L CB -0.393 41.666 42.059 -0.000 0.000 1.263 186 L HN 0.078 nan 8.230 nan 0.000 0.484 187 S N 0.777 116.433 115.700 -0.074 0.000 2.561 187 S HA -0.098 4.256 4.470 -0.193 0.000 0.294 187 S C 1.488 176.070 174.600 -0.030 0.000 1.294 187 S CA 0.107 58.229 58.200 -0.129 0.000 1.055 187 S CB 0.742 63.848 63.200 -0.156 0.000 0.819 187 S HN 0.380 nan 8.310 nan 0.000 0.503 188 K N 3.472 123.851 120.400 -0.035 0.000 2.103 188 K HA -0.148 4.056 4.320 -0.193 0.000 0.207 188 K C 2.120 178.723 176.600 0.005 0.000 1.048 188 K CA 1.374 57.662 56.287 0.003 0.000 0.930 188 K CB -0.581 31.914 32.500 -0.008 0.000 0.716 188 K HN 0.754 nan 8.250 nan 0.000 0.444 189 A N 1.438 124.251 122.820 -0.012 0.000 1.908 189 A HA -0.217 3.986 4.320 -0.193 0.000 0.218 189 A C 1.900 179.477 177.584 -0.012 0.000 1.181 189 A CA 1.764 53.795 52.037 -0.011 0.000 0.627 189 A CB -0.408 18.583 19.000 -0.016 0.000 0.818 189 A HN 0.448 nan 8.150 nan 0.000 0.445 190 E N -1.478 118.711 120.200 -0.018 0.000 2.051 190 E HA -0.123 4.111 4.350 -0.193 0.000 0.189 190 E C 0.355 176.937 176.600 -0.030 0.000 0.979 190 E CA 0.471 56.850 56.400 -0.035 0.000 0.803 190 E CB -0.113 29.552 29.700 -0.058 0.000 0.761 190 E HN 0.666 nan 8.360 nan 0.000 0.451 191 N N 0.224 118.931 118.700 0.011 0.000 2.705 191 N HA -0.211 4.413 4.740 -0.193 0.000 0.255 191 N C 0.416 175.905 175.510 -0.034 0.000 1.008 191 N CA 0.096 53.183 53.050 0.062 0.000 0.742 191 N CB -0.616 37.914 38.487 0.071 0.000 0.906 191 N HN 0.105 nan 8.380 nan 0.000 0.541 192 L N -0.164 120.955 121.223 -0.172 0.000 2.095 192 L HA 0.119 4.342 4.340 -0.193 0.000 0.204 192 L C 1.182 177.766 176.870 -0.478 0.000 1.080 192 L CA 1.707 56.315 54.840 -0.388 0.000 0.759 192 L CB -0.314 41.372 42.059 -0.620 0.000 0.914 192 L HN 0.414 nan 8.230 nan 0.000 0.439 193 Y N -1.780 118.312 120.300 -0.347 0.000 2.482 193 Y HA 0.206 4.642 4.550 -0.190 0.000 0.270 193 Y C 0.546 176.078 175.900 -0.613 0.000 1.152 193 Y CA -0.117 57.666 58.100 -0.529 0.000 1.292 193 Y CB -0.064 37.958 38.460 -0.729 0.000 1.070 193 Y HN 0.073 nan 8.280 nan 0.000 0.528 194 F N 0.126 120.155 119.950 0.131 0.000 2.928 194 F HA 0.338 4.749 4.527 -0.195 0.000 0.337 194 F C 0.130 175.960 175.800 0.049 0.000 1.259 194 F CA -1.242 56.813 58.000 0.092 0.000 1.267 194 F CB -0.355 38.684 39.000 0.064 0.000 0.986 194 F HN -0.165 nan 8.300 nan 0.000 0.507 195 Q N 0.816 120.692 119.800 0.125 0.000 2.293 195 Q HA 0.433 4.657 4.340 -0.193 0.000 0.251 195 Q C 0.568 176.617 176.000 0.081 0.000 0.930 195 Q CA -0.424 55.426 55.803 0.078 0.000 0.893 195 Q CB 1.530 30.282 28.738 0.024 0.000 1.215 195 Q HN 0.453 nan 8.270 nan 0.000 0.425 196 S N 0.000 115.738 115.700 0.063 0.000 2.498 196 S HA 0.000 4.354 4.470 -0.193 0.000 0.327 196 S CA 0.000 58.232 58.200 0.053 0.000 1.107 196 S CB 0.000 63.228 63.200 0.046 0.000 0.593 196 S HN 0.000 nan 8.310 nan 0.000 0.517