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 1zet_1_A DATA FIRST_RESID 27 DATA SEQUENCE SRVIVHVDLD CFYAQVEMIS NPELKDKPLG VQQKYLVVTC NYEARKLGVK DATA SEQUENCE KLMNVRDAKE KCPQLVLVNG EDLTRYREMS YKVTELLEEF SPVVERLGFD DATA SEQUENCE ENFVDLTEMV EKRLQQLQSD ELSAVTVSGH VYNNQSINLL DVLHIRLLVG DATA SEQUENCE SQIAAEMREA MYNQLGLTGC AGVASNKLLA KLVSGVFKPN QQTVLLPESC DATA SEQUENCE QHLIHSLNHI KEIPGIGYKT AKCLEALGIN SVRDLQTFSP KILEKELGIS DATA SEQUENCE VAQRIQKLSF GEDNSPVILS GPPQSFSEED SFKKCSSEVE AKNKIEELLA DATA SEQUENCE SLLNRVCQDG RKPHTVRLII RRYSSEKHYG RESRQCPIPS HVIQKLGTGN DATA SEQUENCE YDVMTPMVDI LMKLFRNMVN VKMPFHLTLL SVCFCNLK 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.615 174.600 0.025 0.000 1.055 27 S CA 0.000 58.214 58.200 0.023 0.000 1.107 27 S CB 0.000 63.218 63.200 0.030 0.000 0.593 28 R N 1.046 121.561 120.500 0.025 0.000 2.668 28 R HA 0.800 5.140 4.340 0.000 0.000 0.279 28 R C -1.129 175.191 176.300 0.034 0.000 0.976 28 R CA -1.054 55.062 56.100 0.027 0.000 0.978 28 R CB 1.962 32.275 30.300 0.023 0.000 1.133 28 R HN 0.527 nan 8.270 nan 0.000 0.484 29 V N 4.686 124.623 119.914 0.038 0.000 2.349 29 V HA 0.327 4.447 4.120 0.000 0.000 0.284 29 V C -0.434 175.690 176.094 0.050 0.000 1.014 29 V CA -0.607 61.717 62.300 0.041 0.000 0.826 29 V CB 1.243 33.089 31.823 0.039 0.000 1.009 29 V HN 0.531 nan 8.190 nan 0.000 0.431 30 I N 5.040 125.648 120.570 0.062 0.000 2.493 30 I HA 0.541 4.711 4.170 0.000 0.000 0.298 30 I C -0.124 176.053 176.117 0.100 0.000 0.998 30 I CA -0.737 60.620 61.300 0.095 0.000 1.137 30 I CB 1.891 39.964 38.000 0.122 0.000 1.310 30 I HN 0.322 nan 8.210 nan 0.000 0.445 31 V N 6.148 126.123 119.914 0.103 0.000 2.604 31 V HA 0.440 4.560 4.120 0.000 0.000 0.305 31 V C -0.850 175.283 176.094 0.065 0.000 1.043 31 V CA -0.417 61.918 62.300 0.058 0.000 0.888 31 V CB 1.984 33.798 31.823 -0.014 0.000 0.995 31 V HN 0.812 nan 8.190 nan 0.000 0.429 32 H N 5.807 124.807 119.070 -0.117 0.000 2.587 32 H HA 0.577 5.133 4.556 0.000 0.000 0.325 32 H C -1.548 173.619 175.328 -0.268 0.000 1.012 32 H CA -0.514 55.334 56.048 -0.333 0.000 1.213 32 H CB 1.854 31.375 29.762 -0.401 0.000 1.431 32 H HN 0.513 nan 8.280 nan 0.000 0.492 33 V N 5.803 125.303 119.914 -0.691 0.000 2.394 33 V HA 0.134 4.254 4.120 0.000 0.000 0.282 33 V C 0.054 175.734 176.094 -0.689 0.000 1.031 33 V CA -0.451 61.537 62.300 -0.521 0.000 0.881 33 V CB 1.443 33.066 31.823 -0.333 0.000 0.982 33 V HN 0.741 nan 8.190 nan 0.000 0.451 34 D N 4.472 124.594 120.400 -0.463 0.000 2.542 34 D HA 0.392 5.032 4.640 0.000 0.000 0.252 34 D C -0.544 175.656 176.300 -0.165 0.000 1.222 34 D CA -0.358 53.437 54.000 -0.341 0.000 0.895 34 D CB 1.519 42.179 40.800 -0.232 0.000 1.207 34 D HN 0.339 nan 8.370 nan 0.000 0.558 35 L N 2.154 123.292 121.223 -0.142 0.000 2.436 35 L HA 0.261 4.601 4.340 0.000 0.000 0.265 35 L C 0.537 177.450 176.870 0.072 0.000 1.168 35 L CA -0.616 54.211 54.840 -0.021 0.000 0.815 35 L CB 0.641 42.704 42.059 0.008 0.000 1.109 35 L HN 0.280 nan 8.230 nan 0.000 0.462 36 D N 0.867 121.345 120.400 0.130 0.000 2.390 36 D HA 0.068 4.708 4.640 0.000 0.000 0.249 36 D C 0.648 177.104 176.300 0.259 0.000 1.144 36 D CA -0.133 54.007 54.000 0.234 0.000 0.880 36 D CB 0.783 41.700 40.800 0.195 0.000 1.182 36 D HN 0.808 nan 8.370 nan 0.000 0.451 37 C N 2.538 121.971 119.300 0.222 0.000 2.638 37 C HA -0.240 4.220 4.460 0.000 0.000 0.192 37 C C 1.817 176.874 174.990 0.112 0.000 1.438 37 C CA -0.943 58.116 59.018 0.069 0.000 2.344 37 C CB -2.858 24.876 27.740 -0.010 0.000 1.518 37 C HN 0.641 nan 8.230 nan 0.000 0.342 38 F N 1.950 121.869 119.950 -0.051 0.000 2.039 38 F HA -0.192 4.335 4.527 0.000 0.000 0.296 38 F C 2.219 178.059 175.800 0.066 0.000 1.119 38 F CA 2.673 60.672 58.000 -0.002 0.000 1.211 38 F CB -0.693 38.290 39.000 -0.029 0.000 0.956 38 F HN 0.531 nan 8.300 nan 0.000 0.496 39 Y N 0.245 120.310 120.300 -0.392 0.000 2.165 39 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 39 Y C 2.697 178.408 175.900 -0.314 0.000 1.155 39 Y CA 0.777 58.458 58.100 -0.698 0.000 1.164 39 Y CB -1.846 36.172 38.460 -0.736 0.000 0.978 39 Y HN 0.189 nan 8.280 nan 0.000 0.513 40 A N -0.070 122.748 122.820 -0.004 0.000 1.908 40 A HA -0.256 4.064 4.320 0.000 0.000 0.218 40 A C 2.264 179.860 177.584 0.019 0.000 1.181 40 A CA 1.828 53.874 52.037 0.015 0.000 0.627 40 A CB -0.815 18.192 19.000 0.011 0.000 0.818 40 A HN 0.513 nan 8.150 nan 0.000 0.445 41 Q N -0.610 119.199 119.800 0.015 0.000 2.096 41 Q HA -0.136 4.204 4.340 0.000 0.000 0.204 41 Q C 2.152 178.148 176.000 -0.007 0.000 0.982 41 Q CA 1.838 57.662 55.803 0.034 0.000 0.850 41 Q CB -0.290 28.499 28.738 0.086 0.000 0.901 41 Q HN 0.524 nan 8.270 nan 0.000 0.422 42 V N 1.181 121.037 119.914 -0.097 0.000 2.626 42 V HA -0.184 3.936 4.120 0.000 0.000 0.252 42 V C 1.940 178.049 176.094 0.026 0.000 1.067 42 V CA 1.421 63.687 62.300 -0.056 0.000 1.081 42 V CB -0.344 31.433 31.823 -0.077 0.000 0.686 42 V HN 0.272 nan 8.190 nan 0.000 0.468 43 E N -0.418 119.814 120.200 0.052 0.000 2.170 43 E HA -0.007 4.343 4.350 0.000 0.000 0.191 43 E C 2.169 178.787 176.600 0.030 0.000 0.981 43 E CA 0.885 57.316 56.400 0.053 0.000 0.830 43 E CB -0.183 29.559 29.700 0.070 0.000 0.775 43 E HN 0.546 nan 8.360 nan 0.000 0.470 44 M N 0.036 119.655 119.600 0.032 0.000 2.254 44 M HA -0.014 4.466 4.480 0.000 0.000 0.265 44 M C 2.183 178.501 176.300 0.030 0.000 1.066 44 M CA 1.006 56.326 55.300 0.033 0.000 1.123 44 M CB -0.148 32.479 32.600 0.045 0.000 1.388 44 M HN 0.021 nan 8.290 nan 0.000 0.425 45 I N -0.670 119.917 120.570 0.028 0.000 2.676 45 I HA -0.180 3.990 4.170 0.000 0.000 0.259 45 I C 2.207 178.330 176.117 0.010 0.000 1.194 45 I CA 0.716 62.029 61.300 0.022 0.000 1.473 45 I CB -0.119 37.894 38.000 0.021 0.000 1.096 45 I HN 0.196 nan 8.210 nan 0.000 0.443 46 S N -0.105 115.599 115.700 0.006 0.000 2.362 46 S HA -0.071 4.399 4.470 0.000 0.000 0.221 46 S C 1.034 175.634 174.600 -0.000 0.000 1.032 46 S CA 0.651 58.850 58.200 -0.003 0.000 0.973 46 S CB -0.202 62.991 63.200 -0.012 0.000 0.849 46 S HN 0.443 nan 8.310 nan 0.000 0.465 47 N N 0.966 119.670 118.700 0.005 0.000 2.696 47 N HA 0.252 4.992 4.740 0.000 0.000 0.246 47 N C -2.595 172.923 175.510 0.012 0.000 1.057 47 N CA -1.957 51.096 53.050 0.006 0.000 0.867 47 N CB 1.414 39.904 38.487 0.004 0.000 1.141 47 N HN -0.095 nan 8.380 nan 0.000 0.517 48 P HA -0.235 nan 4.420 nan 0.000 0.217 48 P C 0.388 177.699 177.300 0.018 0.000 1.151 48 P CA 1.284 64.395 63.100 0.018 0.000 0.849 48 P CB 0.055 31.765 31.700 0.015 0.000 0.787 49 E N -0.445 119.763 120.200 0.013 0.000 2.428 49 E HA -0.048 4.302 4.350 0.000 0.000 0.199 49 E C 0.952 177.561 176.600 0.014 0.000 1.172 49 E CA 0.351 56.758 56.400 0.012 0.000 0.941 49 E CB -0.904 28.801 29.700 0.008 0.000 1.001 49 E HN 0.317 nan 8.360 nan 0.000 0.501 50 L N 0.376 121.609 121.223 0.018 0.000 2.840 50 L HA 0.107 4.447 4.340 0.000 0.000 0.249 50 L C 1.679 178.565 176.870 0.026 0.000 1.119 50 L CA -0.089 54.763 54.840 0.019 0.000 0.930 50 L CB 0.190 42.260 42.059 0.019 0.000 1.295 50 L HN 0.109 nan 8.230 nan 0.000 0.534 51 K N -0.649 119.770 120.400 0.031 0.000 2.706 51 K HA 0.049 4.370 4.320 0.000 0.000 0.217 51 K C -0.209 176.413 176.600 0.037 0.000 1.019 51 K CA 0.481 56.792 56.287 0.040 0.000 1.181 51 K CB 0.053 32.580 32.500 0.046 0.000 0.940 51 K HN 0.188 nan 8.250 nan 0.000 0.491 52 D N 0.810 121.228 120.400 0.030 0.000 2.401 52 D HA 0.011 4.651 4.640 0.000 0.000 0.269 52 D C -0.349 175.965 176.300 0.023 0.000 1.117 52 D CA 0.179 54.195 54.000 0.027 0.000 0.829 52 D CB 0.733 41.546 40.800 0.022 0.000 1.350 52 D HN 0.412 nan 8.370 nan 0.000 0.529 53 K N 1.144 121.556 120.400 0.021 0.000 2.328 53 K HA 0.638 4.958 4.320 0.000 0.000 0.246 53 K C -3.118 173.492 176.600 0.016 0.000 0.955 53 K CA -1.946 54.351 56.287 0.016 0.000 0.817 53 K CB 1.876 34.383 32.500 0.011 0.000 1.208 53 K HN -0.396 nan 8.250 nan 0.000 0.432 54 P HA -0.067 nan 4.420 nan 0.000 0.258 54 P C -1.190 176.109 177.300 -0.001 0.000 1.187 54 P CA -0.025 63.077 63.100 0.004 0.000 0.767 54 P CB 0.208 31.907 31.700 -0.002 0.000 0.770 55 L N 4.471 125.693 121.223 -0.001 0.000 2.346 55 L HA 0.860 5.200 4.340 0.000 0.000 0.274 55 L C -0.126 176.736 176.870 -0.013 0.000 1.007 55 L CA -0.279 54.560 54.840 -0.002 0.000 0.818 55 L CB 1.843 43.908 42.059 0.010 0.000 1.284 55 L HN 0.422 nan 8.230 nan 0.000 0.424 56 G N 3.429 112.222 108.800 -0.012 0.000 2.571 56 G HA2 0.608 4.568 3.960 0.000 0.000 0.304 56 G HA3 0.608 4.568 3.960 0.000 0.000 0.304 56 G C -1.829 173.072 174.900 0.002 0.000 1.314 56 G CA -0.564 44.525 45.100 -0.017 0.000 0.975 56 G HN 0.503 nan 8.290 nan 0.000 0.485 57 V N 1.614 121.537 119.914 0.016 0.000 2.370 57 V HA 0.401 4.521 4.120 0.000 0.000 0.279 57 V C 0.241 176.363 176.094 0.046 0.000 1.029 57 V CA -0.590 61.742 62.300 0.052 0.000 0.870 57 V CB 1.204 33.092 31.823 0.108 0.000 0.984 57 V HN 0.822 nan 8.190 nan 0.000 0.451 58 Q N 4.144 123.963 119.800 0.033 0.000 2.230 58 Q HA 0.504 4.844 4.340 0.000 0.000 0.253 58 Q C -0.913 175.113 176.000 0.042 0.000 0.919 58 Q CA -0.542 55.273 55.803 0.019 0.000 0.908 58 Q CB 1.400 30.124 28.738 -0.024 0.000 1.245 58 Q HN 0.736 nan 8.270 nan 0.000 0.437 59 Q N 3.409 123.238 119.800 0.048 0.000 2.695 59 Q HA 0.201 4.541 4.340 0.000 0.000 0.246 59 Q C -1.305 174.737 176.000 0.069 0.000 0.961 59 Q CA -0.610 55.227 55.803 0.057 0.000 0.708 59 Q CB 1.306 30.083 28.738 0.064 0.000 1.282 59 Q HN 0.581 nan 8.270 nan 0.000 0.482 60 K N 2.042 122.501 120.400 0.098 0.000 3.974 60 K HA -0.227 4.093 4.320 0.000 0.000 0.280 60 K C -0.988 175.797 176.600 0.309 0.000 0.949 60 K CA 0.642 57.044 56.287 0.191 0.000 0.817 60 K CB -1.345 31.208 32.500 0.088 0.000 1.535 60 K HN 0.829 nan 8.250 nan 0.000 0.444 61 Y N -2.765 117.535 120.300 0.000 0.000 3.589 61 Y HA -0.255 4.295 4.550 0.000 0.000 0.218 61 Y C 0.561 176.458 175.900 -0.005 0.000 1.234 61 Y CA 1.117 59.217 58.100 0.000 0.000 1.576 61 Y CB -1.159 37.303 38.460 0.002 0.000 1.487 61 Y HN 0.573 nan 8.280 nan 0.000 0.616 62 L N -0.135 121.145 121.223 0.095 0.000 2.617 62 L HA 0.472 4.812 4.340 0.000 0.000 0.259 62 L C -0.561 176.322 176.870 0.021 0.000 0.995 62 L CA -0.813 54.058 54.840 0.051 0.000 0.899 62 L CB 1.002 43.087 42.059 0.045 0.000 1.181 62 L HN -0.137 nan 8.230 nan 0.000 0.437 63 V N 5.662 125.577 119.914 0.002 0.000 2.382 63 V HA -0.050 4.071 4.120 0.000 0.000 0.250 63 V C 1.601 177.682 176.094 -0.022 0.000 1.069 63 V CA 0.563 62.857 62.300 -0.011 0.000 1.130 63 V CB 0.560 32.368 31.823 -0.026 0.000 1.165 63 V HN 0.737 nan 8.190 nan 0.000 0.483 64 V N 1.962 121.870 119.914 -0.010 0.000 2.392 64 V HA -0.050 4.070 4.120 0.000 0.000 0.249 64 V C 0.929 176.965 176.094 -0.097 0.000 1.059 64 V CA 1.984 64.256 62.300 -0.047 0.000 1.051 64 V CB -0.638 31.172 31.823 -0.022 0.000 0.658 64 V HN 0.768 nan 8.190 nan 0.000 0.455 65 T N -0.936 113.570 114.554 -0.080 0.000 2.769 65 T HA 0.626 4.976 4.350 0.000 0.000 0.306 65 T C -1.505 173.145 174.700 -0.084 0.000 1.400 65 T CA 0.034 62.065 62.100 -0.116 0.000 1.007 65 T CB 1.487 70.249 68.868 -0.177 0.000 1.392 65 T HN 1.103 nan 8.240 nan 0.000 0.500 66 C N 2.311 121.542 119.300 -0.115 0.000 3.285 66 C HA 0.855 5.315 4.460 0.000 0.000 0.325 66 C C -0.314 174.596 174.990 -0.134 0.000 1.304 66 C CA -1.363 57.598 59.018 -0.095 0.000 1.319 66 C CB 0.275 27.961 27.740 -0.090 0.000 1.640 66 C HN 1.072 nan 8.230 nan 0.000 0.477 67 N N 0.176 118.836 118.700 -0.067 0.000 2.444 67 N HA 0.156 4.896 4.740 0.000 0.000 0.255 67 N C 0.127 175.593 175.510 -0.073 0.000 1.255 67 N CA -0.253 52.782 53.050 -0.024 0.000 0.933 67 N CB 0.165 38.684 38.487 0.053 0.000 1.143 67 N HN 0.769 nan 8.380 nan 0.000 0.453 68 Y N -1.528 118.775 120.300 0.005 0.000 2.403 68 Y HA -0.097 4.453 4.550 0.000 0.000 0.291 68 Y C 1.607 177.509 175.900 0.004 0.000 1.143 68 Y CA 1.091 59.193 58.100 0.003 0.000 1.257 68 Y CB -0.066 38.398 38.460 0.007 0.000 0.984 68 Y HN 0.627 nan 8.280 nan 0.000 0.550 69 E N 0.155 120.432 120.200 0.128 0.000 2.382 69 E HA 0.124 4.474 4.350 0.000 0.000 0.190 69 E C 0.906 177.527 176.600 0.035 0.000 1.125 69 E CA 0.575 57.020 56.400 0.076 0.000 0.929 69 E CB -0.313 29.425 29.700 0.063 0.000 1.053 69 E HN 0.368 nan 8.360 nan 0.000 0.475 70 A N -0.815 122.013 122.820 0.012 0.000 2.599 70 A HA 0.171 4.491 4.320 0.000 0.000 0.162 70 A C 1.648 179.209 177.584 -0.039 0.000 1.654 70 A CA 0.154 52.182 52.037 -0.014 0.000 1.214 70 A CB -0.090 18.895 19.000 -0.025 0.000 1.505 70 A HN 0.147 nan 8.150 nan 0.000 0.481 71 R N 1.356 121.816 120.500 -0.067 0.000 2.235 71 R HA -0.072 4.268 4.340 0.000 0.000 0.213 71 R C 1.828 178.108 176.300 -0.033 0.000 1.059 71 R CA 1.716 57.755 56.100 -0.103 0.000 0.997 71 R CB -0.178 29.977 30.300 -0.241 0.000 0.884 71 R HN 0.581 nan 8.270 nan 0.000 0.462 72 K N -0.383 120.021 120.400 0.005 0.000 2.305 72 K HA -0.009 4.311 4.320 0.000 0.000 0.199 72 K C 0.913 177.516 176.600 0.005 0.000 1.047 72 K CA 0.763 57.062 56.287 0.019 0.000 0.976 72 K CB 0.125 32.648 32.500 0.037 0.000 0.765 72 K HN 0.174 nan 8.250 nan 0.000 0.474 73 L N 1.461 122.682 121.223 -0.004 0.000 2.779 73 L HA 0.261 4.601 4.340 0.000 0.000 0.239 73 L C 0.813 177.675 176.870 -0.014 0.000 1.245 73 L CA 0.277 55.113 54.840 -0.007 0.000 1.064 73 L CB -0.412 41.643 42.059 -0.007 0.000 1.350 73 L HN 0.695 nan 8.230 nan 0.000 0.455 74 G N -0.572 108.219 108.800 -0.016 0.000 2.328 74 G HA2 -0.309 3.651 3.960 0.000 0.000 0.256 74 G HA3 -0.309 3.651 3.960 0.000 0.000 0.256 74 G C 0.489 175.372 174.900 -0.030 0.000 1.014 74 G CA 0.214 45.303 45.100 -0.020 0.000 0.620 74 G HN 0.174 nan 8.290 nan 0.000 0.530 75 V N 1.401 121.293 119.914 -0.036 0.000 2.509 75 V HA 0.249 4.369 4.120 0.000 0.000 0.297 75 V C 0.954 177.009 176.094 -0.064 0.000 1.014 75 V CA 1.292 63.564 62.300 -0.047 0.000 1.127 75 V CB 0.942 32.734 31.823 -0.051 0.000 0.925 75 V HN 0.395 nan 8.190 nan 0.000 0.480 76 K N 4.074 124.438 120.400 -0.059 0.000 3.202 76 K HA 0.322 4.642 4.320 0.000 0.000 0.206 76 K C 0.194 176.751 176.600 -0.072 0.000 1.142 76 K CA -0.530 55.716 56.287 -0.069 0.000 0.979 76 K CB 0.369 32.837 32.500 -0.052 0.000 0.863 76 K HN 0.669 nan 8.250 nan 0.000 0.479 77 K N 0.465 120.817 120.400 -0.079 0.000 3.160 77 K HA -0.200 4.120 4.320 0.000 0.000 0.280 77 K C -0.057 176.511 176.600 -0.053 0.000 1.154 77 K CA 0.528 56.769 56.287 -0.075 0.000 0.822 77 K CB -1.992 30.454 32.500 -0.090 0.000 1.239 77 K HN 0.256 nan 8.250 nan 0.000 0.489 78 L N -1.765 119.433 121.223 -0.043 0.000 2.439 78 L HA 0.487 4.827 4.340 0.000 0.000 0.261 78 L C 1.161 178.021 176.870 -0.017 0.000 1.153 78 L CA -0.646 54.176 54.840 -0.029 0.000 0.808 78 L CB 0.279 42.322 42.059 -0.026 0.000 1.126 78 L HN 0.167 nan 8.230 nan 0.000 0.460 79 M N -0.136 119.461 119.600 -0.005 0.000 1.747 79 M HA 0.221 4.701 4.480 0.000 0.000 0.133 79 M C 0.434 176.745 176.300 0.019 0.000 1.070 79 M CA -0.105 55.204 55.300 0.014 0.000 0.856 79 M CB -0.217 32.398 32.600 0.026 0.000 0.861 79 M HN 0.845 nan 8.290 nan 0.000 0.451 80 N N 0.004 118.733 118.700 0.047 0.000 2.498 80 N HA -0.134 4.606 4.740 0.000 0.000 0.297 80 N C 0.223 175.738 175.510 0.008 0.000 1.338 80 N CA 0.455 53.535 53.050 0.049 0.000 0.681 80 N CB 0.078 38.585 38.487 0.035 0.000 0.952 80 N HN 0.599 nan 8.380 nan 0.000 0.524 81 V N 3.264 123.163 119.914 -0.024 0.000 2.469 81 V HA -0.247 3.873 4.120 0.000 0.000 0.251 81 V C 2.494 178.552 176.094 -0.059 0.000 1.064 81 V CA 2.362 64.613 62.300 -0.082 0.000 1.066 81 V CB -0.361 31.337 31.823 -0.208 0.000 0.667 81 V HN 0.595 nan 8.190 nan 0.000 0.461 82 R N 0.600 121.079 120.500 -0.035 0.000 2.115 82 R HA -0.101 4.239 4.340 0.000 0.000 0.230 82 R C 1.708 177.999 176.300 -0.014 0.000 1.111 82 R CA 1.342 57.429 56.100 -0.021 0.000 0.976 82 R CB -0.741 29.559 30.300 -0.001 0.000 0.870 82 R HN 0.532 nan 8.270 nan 0.000 0.445 83 D N 0.198 120.593 120.400 -0.009 0.000 2.327 83 D HA -0.246 4.394 4.640 0.000 0.000 0.205 83 D C 1.702 177.994 176.300 -0.014 0.000 1.036 83 D CA 2.370 56.365 54.000 -0.009 0.000 0.897 83 D CB -0.846 39.949 40.800 -0.009 0.000 1.117 83 D HN 0.304 nan 8.370 nan 0.000 0.471 84 A N 0.870 123.679 122.820 -0.019 0.000 1.948 84 A HA -0.244 4.077 4.320 0.000 0.000 0.220 84 A C 2.003 179.576 177.584 -0.019 0.000 1.177 84 A CA 1.831 53.856 52.037 -0.020 0.000 0.636 84 A CB -0.420 18.565 19.000 -0.025 0.000 0.815 84 A HN 0.054 nan 8.150 nan 0.000 0.449 85 K N -0.149 120.237 120.400 -0.023 0.000 2.032 85 K HA -0.217 4.103 4.320 0.000 0.000 0.218 85 K C 1.900 178.491 176.600 -0.015 0.000 1.054 85 K CA 1.903 58.176 56.287 -0.022 0.000 0.941 85 K CB -0.516 31.967 32.500 -0.029 0.000 0.720 85 K HN 0.596 nan 8.250 nan 0.000 0.449 86 E N 0.792 120.984 120.200 -0.012 0.000 2.023 86 E HA -0.199 4.151 4.350 0.000 0.000 0.196 86 E C 1.711 178.306 176.600 -0.007 0.000 1.003 86 E CA 1.421 57.816 56.400 -0.008 0.000 0.809 86 E CB -0.376 29.321 29.700 -0.005 0.000 0.755 86 E HN 0.542 nan 8.360 nan 0.000 0.449 87 K N -0.024 120.371 120.400 -0.008 0.000 2.643 87 K HA 0.019 4.339 4.320 0.000 0.000 0.193 87 K C 0.364 176.960 176.600 -0.007 0.000 1.027 87 K CA 0.330 56.613 56.287 -0.006 0.000 1.033 87 K CB -0.348 32.148 32.500 -0.007 0.000 0.827 87 K HN 0.041 nan 8.250 nan 0.000 0.500 88 C N 0.775 120.070 119.300 -0.008 0.000 3.055 88 C HA 0.256 4.716 4.460 0.000 0.000 0.368 88 C C -2.264 172.721 174.990 -0.009 0.000 0.905 88 C CA -1.397 57.616 59.018 -0.007 0.000 1.211 88 C CB 0.893 28.628 27.740 -0.009 0.000 1.559 88 C HN 0.193 nan 8.230 nan 0.000 0.598 89 P HA -0.186 nan 4.420 nan 0.000 0.215 89 P C 0.641 177.936 177.300 -0.008 0.000 1.163 89 P CA 1.477 64.572 63.100 -0.007 0.000 0.894 89 P CB 0.072 31.769 31.700 -0.005 0.000 0.791 90 Q N -0.212 119.584 119.800 -0.005 0.000 2.938 90 Q HA 0.082 4.422 4.340 0.000 0.000 0.343 90 Q C 0.881 176.877 176.000 -0.005 0.000 1.185 90 Q CA -0.208 55.593 55.803 -0.005 0.000 0.939 90 Q CB -0.690 28.048 28.738 -0.001 0.000 1.480 90 Q HN 0.058 nan 8.270 nan 0.000 0.442 91 L N 0.577 121.794 121.223 -0.010 0.000 2.395 91 L HA 0.007 4.347 4.340 0.000 0.000 0.218 91 L C 0.329 177.192 176.870 -0.011 0.000 1.130 91 L CA 0.779 55.612 54.840 -0.012 0.000 0.826 91 L CB 0.284 42.332 42.059 -0.018 0.000 0.941 91 L HN 0.260 nan 8.230 nan 0.000 0.451 92 V N 1.245 121.152 119.914 -0.011 0.000 5.843 92 V HA -0.295 3.825 4.120 0.000 0.000 0.164 92 V C 0.525 176.613 176.094 -0.010 0.000 0.715 92 V CA 0.760 63.054 62.300 -0.010 0.000 0.516 92 V CB -2.148 29.673 31.823 -0.004 0.000 0.318 92 V HN 0.253 nan 8.190 nan 0.000 0.397 93 L N 2.511 123.723 121.223 -0.018 0.000 2.397 93 L HA 0.508 4.848 4.340 0.000 0.000 0.271 93 L C 0.237 177.099 176.870 -0.012 0.000 1.148 93 L CA -0.104 54.724 54.840 -0.019 0.000 0.825 93 L CB 1.303 43.341 42.059 -0.036 0.000 1.117 93 L HN 0.298 nan 8.230 nan 0.000 0.456 94 V N 2.045 121.960 119.914 0.001 0.000 2.715 94 V HA 0.251 4.371 4.120 0.000 0.000 0.310 94 V C -0.167 175.938 176.094 0.019 0.000 1.054 94 V CA -0.909 61.397 62.300 0.009 0.000 0.928 94 V CB 2.082 33.918 31.823 0.022 0.000 1.007 94 V HN 0.722 nan 8.190 nan 0.000 0.437 95 N N 2.035 120.743 118.700 0.012 0.000 2.458 95 N HA 0.440 5.180 4.740 0.000 0.000 0.270 95 N C 0.588 176.121 175.510 0.039 0.000 1.102 95 N CA 0.386 53.447 53.050 0.018 0.000 0.967 95 N CB 1.322 39.812 38.487 0.004 0.000 1.078 95 N HN 0.888 nan 8.380 nan 0.000 0.471 96 G N 2.144 110.987 108.800 0.072 0.000 3.899 96 G HA2 0.057 4.017 3.960 0.000 0.000 0.293 96 G HA3 0.057 4.017 3.960 0.000 0.000 0.293 96 G C 0.571 175.525 174.900 0.090 0.000 1.054 96 G CA -0.250 44.928 45.100 0.129 0.000 0.846 96 G HN 0.653 nan 8.290 nan 0.000 0.525 97 E N 0.268 120.487 120.200 0.032 0.000 2.072 97 E HA -0.086 4.264 4.350 0.000 0.000 0.191 97 E C 0.569 177.160 176.600 -0.015 0.000 0.985 97 E CA 0.541 56.948 56.400 0.012 0.000 0.801 97 E CB 0.181 29.880 29.700 -0.002 0.000 0.750 97 E HN 0.316 nan 8.360 nan 0.000 0.452 98 D N 0.143 120.507 120.400 -0.060 0.000 2.343 98 D HA -0.005 4.635 4.640 0.000 0.000 0.255 98 D C 0.399 176.592 176.300 -0.178 0.000 1.187 98 D CA 0.203 54.145 54.000 -0.096 0.000 0.875 98 D CB 0.886 41.616 40.800 -0.117 0.000 1.136 98 D HN 0.037 nan 8.370 nan 0.000 0.469 99 L N 3.044 124.221 121.223 -0.076 0.000 2.607 99 L HA 0.012 4.352 4.340 0.000 0.000 0.228 99 L C 2.103 178.942 176.870 -0.052 0.000 1.123 99 L CA -0.086 54.746 54.840 -0.013 0.000 0.890 99 L CB -0.210 42.003 42.059 0.257 0.000 1.103 99 L HN 0.391 nan 8.230 nan 0.000 0.468 100 T N 0.516 115.012 114.554 -0.096 0.000 2.565 100 T HA -0.294 4.056 4.350 0.000 0.000 0.265 100 T C 2.016 176.651 174.700 -0.109 0.000 1.082 100 T CA 1.895 63.955 62.100 -0.066 0.000 1.173 100 T CB -0.203 68.620 68.868 -0.075 0.000 0.864 100 T HN 0.363 nan 8.240 nan 0.000 0.425 101 R N -0.216 120.123 120.500 -0.268 0.000 2.105 101 R HA -0.094 4.246 4.340 0.000 0.000 0.239 101 R C 2.439 178.671 176.300 -0.113 0.000 1.135 101 R CA 1.720 57.677 56.100 -0.239 0.000 0.967 101 R CB -0.528 29.560 30.300 -0.355 0.000 0.861 101 R HN 0.603 nan 8.270 nan 0.000 0.442 102 Y N -0.042 120.236 120.300 -0.037 0.000 2.163 102 Y HA -0.172 4.378 4.550 0.000 0.000 0.288 102 Y C 2.744 178.765 175.900 0.202 0.000 1.136 102 Y CA 0.668 58.804 58.100 0.060 0.000 1.147 102 Y CB -0.187 38.322 38.460 0.081 0.000 0.987 102 Y HN 0.019 nan 8.280 nan 0.000 0.509 103 R N 1.050 121.670 120.500 0.200 0.000 2.096 103 R HA -0.175 4.165 4.340 0.000 0.000 0.235 103 R C 1.777 178.093 176.300 0.026 0.000 1.127 103 R CA 1.795 57.786 56.100 -0.181 0.000 0.968 103 R CB -0.116 30.145 30.300 -0.065 0.000 0.861 103 R HN 0.455 nan 8.270 nan 0.000 0.440 104 E N -0.053 120.200 120.200 0.089 0.000 2.072 104 E HA -0.225 4.125 4.350 0.000 0.000 0.191 104 E C 1.903 178.586 176.600 0.138 0.000 0.985 104 E CA 1.360 57.827 56.400 0.110 0.000 0.801 104 E CB -0.142 29.592 29.700 0.057 0.000 0.750 104 E HN 0.220 nan 8.360 nan 0.000 0.452 105 M N 0.901 120.604 119.600 0.172 0.000 2.175 105 M HA -0.122 4.358 4.480 0.000 0.000 0.264 105 M C 2.321 178.765 176.300 0.239 0.000 1.063 105 M CA 1.302 56.740 55.300 0.231 0.000 1.119 105 M CB -0.285 32.493 32.600 0.297 0.000 1.377 105 M HN -0.022 nan 8.290 nan 0.000 0.415 106 S N -0.836 114.999 115.700 0.226 0.000 2.365 106 S HA -0.222 4.248 4.470 0.000 0.000 0.225 106 S C 1.935 176.378 174.600 -0.260 0.000 1.039 106 S CA 1.681 59.800 58.200 -0.136 0.000 1.033 106 S CB -0.571 62.364 63.200 -0.442 0.000 0.887 106 S HN 0.652 nan 8.310 nan 0.000 0.447 107 Y N 1.365 121.616 120.300 -0.082 0.000 2.373 107 Y HA 0.097 4.647 4.550 0.000 0.000 0.293 107 Y C 2.473 178.364 175.900 -0.015 0.000 1.129 107 Y CA 1.131 59.193 58.100 -0.063 0.000 1.226 107 Y CB -0.022 38.397 38.460 -0.069 0.000 1.000 107 Y HN 0.254 nan 8.280 nan 0.000 0.549 108 K N -0.571 119.904 120.400 0.125 0.000 2.097 108 K HA -0.121 4.200 4.320 0.000 0.000 0.205 108 K C 1.945 178.586 176.600 0.067 0.000 1.050 108 K CA 1.323 57.669 56.287 0.098 0.000 0.938 108 K CB -0.297 32.258 32.500 0.092 0.000 0.718 108 K HN 0.129 nan 8.250 nan 0.000 0.442 109 V N 1.211 121.145 119.914 0.033 0.000 2.270 109 V HA -0.237 3.883 4.120 0.000 0.000 0.245 109 V C 2.145 178.231 176.094 -0.013 0.000 1.043 109 V CA 2.091 64.391 62.300 -0.001 0.000 1.014 109 V CB -0.646 31.138 31.823 -0.066 0.000 0.645 109 V HN 0.369 nan 8.190 nan 0.000 0.447 110 T N -0.343 114.182 114.554 -0.049 0.000 2.720 110 T HA -0.227 4.123 4.350 0.000 0.000 0.268 110 T C 1.805 176.535 174.700 0.049 0.000 1.037 110 T CA 1.808 63.893 62.100 -0.026 0.000 1.144 110 T CB -0.262 68.565 68.868 -0.068 0.000 0.864 110 T HN 0.591 nan 8.240 nan 0.000 0.444 111 E N 0.627 120.875 120.200 0.080 0.000 2.072 111 E HA -0.049 4.301 4.350 0.000 0.000 0.191 111 E C 2.241 178.898 176.600 0.094 0.000 0.985 111 E CA 0.718 57.172 56.400 0.091 0.000 0.801 111 E CB -0.276 29.479 29.700 0.093 0.000 0.750 111 E HN 0.395 nan 8.360 nan 0.000 0.452 112 L N 0.982 122.265 121.223 0.100 0.000 2.017 112 L HA -0.207 4.133 4.340 0.000 0.000 0.208 112 L C 2.210 179.221 176.870 0.235 0.000 1.073 112 L CA 1.218 56.144 54.840 0.144 0.000 0.745 112 L CB -0.112 42.029 42.059 0.136 0.000 0.894 112 L HN 0.159 nan 8.230 nan 0.000 0.432 113 L N -0.226 121.094 121.223 0.161 0.000 2.046 113 L HA -0.222 4.118 4.340 0.000 0.000 0.208 113 L C 2.517 179.508 176.870 0.201 0.000 1.077 113 L CA 1.502 56.440 54.840 0.162 0.000 0.747 113 L CB -0.609 41.465 42.059 0.024 0.000 0.896 113 L HN 0.338 nan 8.230 nan 0.000 0.432 114 E N -0.178 120.102 120.200 0.134 0.000 2.209 114 E HA -0.279 4.071 4.350 0.000 0.000 0.196 114 E C 2.001 178.669 176.600 0.114 0.000 0.993 114 E CA 1.004 57.472 56.400 0.113 0.000 0.819 114 E CB -0.006 29.746 29.700 0.086 0.000 0.745 114 E HN 0.458 nan 8.360 nan 0.000 0.477 115 E N -0.139 120.133 120.200 0.120 0.000 2.106 115 E HA -0.167 4.183 4.350 0.000 0.000 0.192 115 E C 1.504 178.105 176.600 0.002 0.000 0.984 115 E CA 0.707 57.127 56.400 0.034 0.000 0.806 115 E CB 0.033 29.721 29.700 -0.021 0.000 0.750 115 E HN 0.190 nan 8.360 nan 0.000 0.458 116 F N 0.211 120.170 119.950 0.016 0.000 2.113 116 F HA 0.020 4.547 4.527 0.000 0.000 0.297 116 F C 1.213 177.024 175.800 0.018 0.000 1.103 116 F CA 0.727 58.736 58.000 0.016 0.000 1.248 116 F CB 0.299 39.308 39.000 0.014 0.000 0.999 116 F HN -0.186 nan 8.300 nan 0.000 0.475 117 S N -0.824 115.008 115.700 0.220 0.000 2.592 117 S HA 0.245 4.715 4.470 0.000 0.000 0.275 117 S C -1.916 172.745 174.600 0.102 0.000 1.169 117 S CA -1.267 57.011 58.200 0.130 0.000 0.958 117 S CB 1.436 64.710 63.200 0.123 0.000 1.095 117 S HN -0.218 nan 8.310 nan 0.000 0.471 118 P HA -0.110 nan 4.420 nan 0.000 0.216 118 P C 0.435 177.773 177.300 0.063 0.000 1.157 118 P CA 1.224 64.362 63.100 0.063 0.000 0.880 118 P CB -0.220 31.509 31.700 0.049 0.000 0.791 119 V N 1.944 121.894 119.914 0.061 0.000 2.377 119 V HA 0.065 4.185 4.120 0.000 0.000 0.254 119 V C 0.451 176.588 176.094 0.071 0.000 1.060 119 V CA 0.252 62.587 62.300 0.059 0.000 1.068 119 V CB -0.001 31.853 31.823 0.051 0.000 1.113 119 V HN -0.143 nan 8.190 nan 0.000 0.484 120 V N 4.313 124.271 119.914 0.073 0.000 2.577 120 V HA 0.446 4.566 4.120 0.000 0.000 0.303 120 V C -0.167 175.981 176.094 0.089 0.000 1.042 120 V CA -0.706 61.644 62.300 0.083 0.000 0.872 120 V CB 2.163 34.026 31.823 0.068 0.000 0.998 120 V HN 0.840 nan 8.190 nan 0.000 0.423 121 E N 4.057 124.335 120.200 0.131 0.000 2.171 121 E HA 0.552 4.902 4.350 0.000 0.000 0.271 121 E C -0.630 176.070 176.600 0.167 0.000 0.916 121 E CA -0.801 55.684 56.400 0.142 0.000 0.774 121 E CB 1.434 31.221 29.700 0.145 0.000 1.128 121 E HN 0.574 nan 8.360 nan 0.000 0.403 122 R N 2.595 123.155 120.500 0.099 0.000 2.457 122 R HA 0.491 4.831 4.340 0.000 0.000 0.284 122 R C -0.885 175.481 176.300 0.110 0.000 1.024 122 R CA -0.800 55.330 56.100 0.051 0.000 1.025 122 R CB 0.936 31.217 30.300 -0.033 0.000 1.063 122 R HN 0.262 nan 8.270 nan 0.000 0.493 123 L N 1.836 123.116 121.223 0.095 0.000 2.573 123 L HA 0.421 4.761 4.340 0.000 0.000 0.260 123 L C -0.124 176.783 176.870 0.062 0.000 0.997 123 L CA 0.613 55.527 54.840 0.123 0.000 0.890 123 L CB 1.278 43.481 42.059 0.240 0.000 1.179 123 L HN 0.876 nan 8.230 nan 0.000 0.439 124 G N 2.882 111.727 108.800 0.074 0.000 2.693 124 G HA2 -0.304 3.656 3.960 0.000 0.000 0.226 124 G HA3 -0.304 3.656 3.960 0.000 0.000 0.226 124 G C 0.146 175.179 174.900 0.222 0.000 1.354 124 G CA 0.105 45.249 45.100 0.073 0.000 0.873 124 G HN 0.336 nan 8.290 nan 0.000 0.562 125 F N 1.479 121.360 119.950 -0.115 0.000 2.743 125 F HA 0.228 4.756 4.527 0.000 0.000 0.297 125 F C 2.076 177.562 175.800 -0.525 0.000 1.131 125 F CA 1.247 59.139 58.000 -0.180 0.000 1.426 125 F CB 0.139 39.209 39.000 0.118 0.000 1.116 125 F HN 0.555 nan 8.300 nan 0.000 0.583 126 D N -1.575 118.621 120.400 -0.340 0.000 2.582 126 D HA 0.063 4.703 4.640 0.000 0.000 0.246 126 D C -0.105 175.970 176.300 -0.376 0.000 1.334 126 D CA 0.078 53.715 54.000 -0.604 0.000 0.805 126 D CB -0.423 39.937 40.800 -0.733 0.000 1.087 126 D HN 0.145 nan 8.370 nan 0.000 0.499 127 E N 0.184 120.224 120.200 -0.268 0.000 2.212 127 E HA 0.497 4.847 4.350 0.000 0.000 0.268 127 E C -0.778 175.667 176.600 -0.257 0.000 0.902 127 E CA -0.822 55.399 56.400 -0.298 0.000 0.779 127 E CB 1.571 31.189 29.700 -0.136 0.000 1.172 127 E HN 0.025 nan 8.360 nan 0.000 0.409 128 N N 2.341 120.817 118.700 -0.373 0.000 2.336 128 N HA 0.315 5.055 4.740 0.000 0.000 0.290 128 N C -1.502 173.869 175.510 -0.231 0.000 1.058 128 N CA -0.435 52.496 53.050 -0.198 0.000 0.865 128 N CB 1.450 39.839 38.487 -0.163 0.000 1.581 128 N HN 0.239 nan 8.380 nan 0.000 0.480 129 F N 0.834 120.795 119.950 0.019 0.000 2.422 129 F HA 0.537 5.064 4.527 0.000 0.000 0.333 129 F C 0.395 176.205 175.800 0.015 0.000 1.095 129 F CA -0.650 57.384 58.000 0.056 0.000 1.038 129 F CB 1.551 40.596 39.000 0.076 0.000 1.156 129 F HN -0.007 nan 8.300 nan 0.000 0.483 130 V N 1.977 122.006 119.914 0.192 0.000 2.577 130 V HA 0.229 4.349 4.120 0.000 0.000 0.303 130 V C -0.917 175.242 176.094 0.108 0.000 1.042 130 V CA -0.978 61.389 62.300 0.112 0.000 0.872 130 V CB 1.861 33.709 31.823 0.043 0.000 0.998 130 V HN 0.613 nan 8.190 nan 0.000 0.423 131 D N 4.026 124.480 120.400 0.090 0.000 2.339 131 D HA 0.314 4.954 4.640 0.000 0.000 0.241 131 D C 0.518 176.855 176.300 0.062 0.000 1.183 131 D CA -0.027 54.015 54.000 0.070 0.000 0.859 131 D CB 1.499 42.331 40.800 0.054 0.000 1.067 131 D HN 0.522 nan 8.370 nan 0.000 0.484 132 L N 2.937 124.194 121.223 0.057 0.000 2.607 132 L HA 0.015 4.355 4.340 0.000 0.000 0.228 132 L C 2.158 179.058 176.870 0.049 0.000 1.123 132 L CA -0.082 54.791 54.840 0.054 0.000 0.890 132 L CB -0.031 42.055 42.059 0.046 0.000 1.103 132 L HN 0.323 nan 8.230 nan 0.000 0.468 133 T N 0.269 114.850 114.554 0.044 0.000 2.536 133 T HA -0.295 4.056 4.350 0.000 0.000 0.263 133 T C 1.620 176.343 174.700 0.037 0.000 1.115 133 T CA 2.027 64.150 62.100 0.038 0.000 1.180 133 T CB -0.237 68.651 68.868 0.033 0.000 0.864 133 T HN 0.433 nan 8.240 nan 0.000 0.419 134 E N 0.523 120.745 120.200 0.037 0.000 2.085 134 E HA -0.132 4.218 4.350 0.000 0.000 0.194 134 E C 2.237 178.861 176.600 0.038 0.000 0.994 134 E CA 1.045 57.466 56.400 0.034 0.000 0.801 134 E CB -0.298 29.421 29.700 0.033 0.000 0.743 134 E HN 0.476 nan 8.360 nan 0.000 0.453 135 M N 0.766 120.394 119.600 0.048 0.000 2.117 135 M HA -0.159 4.321 4.480 0.000 0.000 0.262 135 M C 2.267 178.598 176.300 0.050 0.000 1.065 135 M CA 1.215 56.548 55.300 0.055 0.000 1.114 135 M CB 0.086 32.732 32.600 0.077 0.000 1.361 135 M HN -0.032 nan 8.290 nan 0.000 0.408 136 V N 0.716 120.658 119.914 0.047 0.000 2.295 136 V HA -0.259 3.861 4.120 0.000 0.000 0.246 136 V C 2.398 178.514 176.094 0.036 0.000 1.049 136 V CA 1.838 64.163 62.300 0.042 0.000 1.024 136 V CB -0.807 31.039 31.823 0.039 0.000 0.648 136 V HN 0.473 nan 8.190 nan 0.000 0.447 137 E N 0.191 120.411 120.200 0.033 0.000 2.051 137 E HA -0.258 4.093 4.350 0.000 0.000 0.192 137 E C 2.244 178.860 176.600 0.026 0.000 0.991 137 E CA 1.560 57.977 56.400 0.028 0.000 0.799 137 E CB -0.367 29.349 29.700 0.026 0.000 0.748 137 E HN 0.606 nan 8.360 nan 0.000 0.449 138 K N 0.871 121.288 120.400 0.028 0.000 2.113 138 K HA -0.184 4.136 4.320 0.000 0.000 0.208 138 K C 2.140 178.755 176.600 0.025 0.000 1.047 138 K CA 1.345 57.647 56.287 0.025 0.000 0.928 138 K CB 0.028 32.544 32.500 0.026 0.000 0.716 138 K HN -0.027 nan 8.250 nan 0.000 0.446 139 R N 0.332 120.849 120.500 0.029 0.000 2.062 139 R HA -0.037 4.303 4.340 0.000 0.000 0.229 139 R C 2.516 178.831 176.300 0.025 0.000 1.128 139 R CA 1.277 57.394 56.100 0.029 0.000 0.960 139 R CB -0.369 29.953 30.300 0.035 0.000 0.855 139 R HN 0.231 nan 8.270 nan 0.000 0.432 140 L N 0.964 122.203 121.223 0.025 0.000 1.989 140 L HA -0.259 4.081 4.340 0.000 0.000 0.211 140 L C 2.605 179.486 176.870 0.019 0.000 1.071 140 L CA 1.626 56.479 54.840 0.023 0.000 0.749 140 L CB -0.532 41.542 42.059 0.024 0.000 0.890 140 L HN 0.290 nan 8.230 nan 0.000 0.431 141 Q N -0.689 119.121 119.800 0.018 0.000 2.135 141 Q HA -0.304 4.036 4.340 0.000 0.000 0.204 141 Q C 2.185 178.193 176.000 0.014 0.000 0.981 141 Q CA 1.728 57.539 55.803 0.015 0.000 0.856 141 Q CB -0.148 28.599 28.738 0.015 0.000 0.902 141 Q HN 0.352 nan 8.270 nan 0.000 0.425 142 Q N 0.523 120.331 119.800 0.015 0.000 2.291 142 Q HA -0.066 4.275 4.340 0.000 0.000 0.205 142 Q C 0.071 176.078 176.000 0.012 0.000 0.970 142 Q CA 0.542 56.352 55.803 0.013 0.000 0.876 142 Q CB 0.030 28.776 28.738 0.014 0.000 0.935 142 Q HN 0.176 nan 8.270 nan 0.000 0.455 143 L N 1.015 122.246 121.223 0.014 0.000 2.436 143 L HA 0.236 4.576 4.340 0.000 0.000 0.265 143 L C -0.287 176.589 176.870 0.011 0.000 1.168 143 L CA -0.092 54.755 54.840 0.013 0.000 0.815 143 L CB 0.786 42.854 42.059 0.015 0.000 1.109 143 L HN 0.105 nan 8.230 nan 0.000 0.462 144 Q N 0.985 120.791 119.800 0.010 0.000 2.443 144 Q HA 0.163 4.503 4.340 0.000 0.000 0.232 144 Q C 0.629 176.634 176.000 0.008 0.000 1.026 144 Q CA 0.650 56.458 55.803 0.008 0.000 0.924 144 Q CB 0.917 29.659 28.738 0.007 0.000 1.256 144 Q HN 0.689 nan 8.270 nan 0.000 0.519 145 S N 0.237 115.941 115.700 0.007 0.000 2.763 145 S HA 0.006 4.476 4.470 0.000 0.000 0.237 145 S C -0.336 174.268 174.600 0.006 0.000 0.966 145 S CA 0.657 58.861 58.200 0.007 0.000 1.017 145 S CB -0.359 62.844 63.200 0.006 0.000 0.780 145 S HN 0.636 nan 8.310 nan 0.000 0.476 146 D N -1.179 119.225 120.400 0.006 0.000 2.212 146 D HA 0.073 4.714 4.640 0.000 0.000 0.311 146 D C 1.173 177.477 176.300 0.006 0.000 1.091 146 D CA -0.126 53.877 54.000 0.006 0.000 0.910 146 D CB -0.419 40.384 40.800 0.005 0.000 1.707 146 D HN 0.110 nan 8.370 nan 0.000 0.522 147 E N 0.249 120.453 120.200 0.007 0.000 2.502 147 E HA 0.087 4.437 4.350 0.000 0.000 0.194 147 E C 1.493 178.099 176.600 0.010 0.000 1.062 147 E CA 0.001 56.405 56.400 0.008 0.000 0.867 147 E CB 0.484 30.189 29.700 0.008 0.000 0.888 147 E HN 0.287 nan 8.360 nan 0.000 0.510 148 L N 1.160 122.390 121.223 0.011 0.000 2.217 148 L HA -0.070 4.270 4.340 0.000 0.000 0.211 148 L C 1.908 178.786 176.870 0.014 0.000 1.107 148 L CA 1.422 56.270 54.840 0.013 0.000 0.783 148 L CB -0.256 41.811 42.059 0.013 0.000 0.919 148 L HN -0.010 nan 8.230 nan 0.000 0.442 149 S N -1.738 113.969 115.700 0.011 0.000 2.593 149 S HA 0.256 4.727 4.470 0.000 0.000 0.217 149 S C 1.535 176.141 174.600 0.010 0.000 0.966 149 S CA 0.222 58.428 58.200 0.011 0.000 0.914 149 S CB -0.072 63.133 63.200 0.008 0.000 0.776 149 S HN 0.357 nan 8.310 nan 0.000 0.523 150 A N 0.843 123.669 122.820 0.010 0.000 2.303 150 A HA 0.543 4.863 4.320 0.000 0.000 0.217 150 A C 0.658 178.247 177.584 0.009 0.000 1.205 150 A CA -0.212 51.829 52.037 0.008 0.000 0.875 150 A CB -0.056 18.948 19.000 0.006 0.000 0.910 150 A HN 0.357 nan 8.150 nan 0.000 0.501 151 V N 2.551 122.473 119.914 0.013 0.000 2.617 151 V HA 0.257 4.377 4.120 0.000 0.000 0.304 151 V C 0.899 177.000 176.094 0.012 0.000 1.040 151 V CA 1.088 63.397 62.300 0.015 0.000 1.149 151 V CB 0.249 32.085 31.823 0.022 0.000 0.914 151 V HN 0.661 nan 8.190 nan 0.000 0.487 152 T N 2.140 116.697 114.554 0.005 0.000 2.907 152 T HA 0.678 5.029 4.350 0.000 0.000 0.290 152 T C -0.508 174.187 174.700 -0.008 0.000 1.066 152 T CA -0.750 61.348 62.100 -0.002 0.000 1.012 152 T CB 1.812 70.673 68.868 -0.011 0.000 1.184 152 T HN 0.474 nan 8.240 nan 0.000 0.522 153 V N 0.695 120.598 119.914 -0.019 0.000 2.743 153 V HA 0.705 4.825 4.120 0.000 0.000 0.301 153 V C -0.056 176.011 176.094 -0.046 0.000 1.057 153 V CA -0.348 61.935 62.300 -0.028 0.000 1.006 153 V CB 1.705 33.507 31.823 -0.035 0.000 1.024 153 V HN 1.135 nan 8.190 nan 0.000 0.473 154 S N 3.997 119.668 115.700 -0.048 0.000 2.530 154 S HA 0.762 5.232 4.470 0.000 0.000 0.322 154 S C -0.023 174.523 174.600 -0.090 0.000 1.085 154 S CA 0.519 58.680 58.200 -0.065 0.000 1.096 154 S CB 0.113 63.286 63.200 -0.045 0.000 0.988 154 S HN 2.271 nan 8.310 nan 0.000 0.466 155 G N 4.080 112.787 108.800 -0.155 0.000 2.587 155 G HA2 -0.126 3.834 3.960 0.000 0.000 0.212 155 G HA3 -0.126 3.834 3.960 0.000 0.000 0.212 155 G C -0.887 173.837 174.900 -0.292 0.000 1.327 155 G CA -0.773 44.184 45.100 -0.239 0.000 0.898 155 G HN 0.859 nan 8.290 nan 0.000 0.551 156 H N -0.784 118.171 119.070 -0.190 0.000 2.629 156 H HA 0.429 4.985 4.556 0.000 0.000 0.357 156 H C 0.083 175.370 175.328 -0.068 0.000 1.121 156 H CA 0.371 56.282 56.048 -0.228 0.000 1.406 156 H CB 1.363 30.837 29.762 -0.480 0.000 1.456 156 H HN 0.381 nan 8.280 nan 0.000 0.579 157 V N 4.525 124.486 119.914 0.079 0.000 2.347 157 V HA -0.011 4.109 4.120 0.000 0.000 0.280 157 V C -0.053 176.127 176.094 0.143 0.000 1.021 157 V CA -0.714 61.634 62.300 0.080 0.000 0.847 157 V CB 0.490 32.321 31.823 0.013 0.000 0.990 157 V HN 0.625 nan 8.190 nan 0.000 0.444 158 Y N 5.877 126.226 120.300 0.082 0.000 2.811 158 Y HA -0.044 4.507 4.550 0.000 0.000 0.334 158 Y C 1.351 177.262 175.900 0.020 0.000 1.247 158 Y CA 1.387 59.545 58.100 0.096 0.000 1.526 158 Y CB 0.113 38.613 38.460 0.066 0.000 1.284 158 Y HN 0.917 nan 8.280 nan 0.000 0.586 159 N N 3.047 121.199 118.700 -0.913 0.000 2.714 159 N HA -0.364 4.376 4.740 0.000 0.000 0.250 159 N C -0.011 175.306 175.510 -0.321 0.000 1.117 159 N CA 1.407 53.996 53.050 -0.768 0.000 0.719 159 N CB -1.656 36.284 38.487 -0.912 0.000 1.081 159 N HN 0.841 nan 8.380 nan 0.000 0.557 160 N N -0.652 117.950 118.700 -0.163 0.000 2.701 160 N HA -0.310 4.430 4.740 0.000 0.000 0.250 160 N C -0.422 175.047 175.510 -0.069 0.000 1.046 160 N CA 1.456 54.462 53.050 -0.073 0.000 0.733 160 N CB -0.550 37.903 38.487 -0.057 0.000 0.973 160 N HN 0.783 nan 8.380 nan 0.000 0.541 161 Q N -0.034 119.725 119.800 -0.068 0.000 2.364 161 Q HA 0.220 4.560 4.340 0.000 0.000 0.267 161 Q C -0.604 175.391 176.000 -0.008 0.000 0.999 161 Q CA -0.137 55.644 55.803 -0.036 0.000 0.886 161 Q CB 0.557 29.284 28.738 -0.019 0.000 1.243 161 Q HN 0.393 nan 8.270 nan 0.000 0.415 162 S N 3.975 119.686 115.700 0.018 0.000 2.531 162 S HA 0.235 4.705 4.470 0.000 0.000 0.279 162 S C 0.130 174.784 174.600 0.089 0.000 1.305 162 S CA -0.394 57.830 58.200 0.040 0.000 1.058 162 S CB 0.268 63.493 63.200 0.041 0.000 0.899 162 S HN 0.491 nan 8.310 nan 0.000 0.493 163 I N 3.278 123.900 120.570 0.086 0.000 2.519 163 I HA 0.212 4.382 4.170 0.000 0.000 0.287 163 I C 0.513 176.755 176.117 0.208 0.000 1.047 163 I CA -0.373 61.031 61.300 0.173 0.000 1.381 163 I CB 0.599 38.654 38.000 0.090 0.000 1.417 163 I HN 0.467 nan 8.210 nan 0.000 0.540 164 N N 6.143 125.045 118.700 0.336 0.000 2.569 164 N HA 0.281 5.021 4.740 0.000 0.000 0.254 164 N C 0.422 175.954 175.510 0.036 0.000 1.004 164 N CA -0.351 52.733 53.050 0.057 0.000 0.904 164 N CB 1.357 39.754 38.487 -0.150 0.000 1.165 164 N HN 0.578 nan 8.380 nan 0.000 0.513 165 L N 2.659 123.907 121.223 0.042 0.000 2.349 165 L HA -0.077 4.263 4.340 0.000 0.000 0.220 165 L C 1.635 178.510 176.870 0.008 0.000 1.130 165 L CA 0.982 55.843 54.840 0.036 0.000 0.791 165 L CB -0.008 42.067 42.059 0.027 0.000 0.918 165 L HN 0.517 nan 8.230 nan 0.000 0.444 166 L N -1.289 119.921 121.223 -0.023 0.000 2.592 166 L HA 0.071 4.411 4.340 0.000 0.000 0.227 166 L C 0.623 177.458 176.870 -0.058 0.000 1.127 166 L CA -0.041 54.780 54.840 -0.032 0.000 0.884 166 L CB -0.166 41.873 42.059 -0.032 0.000 1.065 166 L HN 0.118 nan 8.230 nan 0.000 0.457 167 D N 0.976 121.310 120.400 -0.110 0.000 2.365 167 D HA 0.080 4.720 4.640 0.000 0.000 0.237 167 D C 1.391 177.670 176.300 -0.034 0.000 1.190 167 D CA -0.046 53.856 54.000 -0.164 0.000 0.867 167 D CB 1.905 42.382 40.800 -0.538 0.000 1.050 167 D HN -0.009 nan 8.370 nan 0.000 0.491 168 V N 3.246 123.155 119.914 -0.008 0.000 2.317 168 V HA -0.278 3.842 4.120 0.000 0.000 0.251 168 V C 2.235 178.366 176.094 0.062 0.000 1.065 168 V CA 1.280 63.596 62.300 0.026 0.000 1.049 168 V CB -0.894 30.940 31.823 0.018 0.000 0.651 168 V HN 0.540 nan 8.190 nan 0.000 0.450 169 L N -0.785 120.487 121.223 0.081 0.000 2.141 169 L HA -0.076 4.264 4.340 0.000 0.000 0.209 169 L C 2.767 179.754 176.870 0.196 0.000 1.094 169 L CA 1.694 56.609 54.840 0.125 0.000 0.763 169 L CB -0.886 41.253 42.059 0.134 0.000 0.908 169 L HN 0.354 nan 8.230 nan 0.000 0.437 170 H N -0.254 118.830 119.070 0.023 0.000 2.326 170 H HA -0.097 4.459 4.556 0.000 0.000 0.301 170 H C 2.244 177.584 175.328 0.021 0.000 1.081 170 H CA 1.229 57.291 56.048 0.024 0.000 1.334 170 H CB -0.041 29.733 29.762 0.021 0.000 1.385 170 H HN 0.058 nan 8.280 nan 0.000 0.504 171 I N 0.659 121.323 120.570 0.156 0.000 2.163 171 I HA -0.254 3.916 4.170 0.000 0.000 0.243 171 I C 2.244 178.398 176.117 0.062 0.000 1.085 171 I CA 1.343 62.695 61.300 0.086 0.000 1.347 171 I CB -0.828 37.209 38.000 0.061 0.000 1.044 171 I HN 0.240 nan 8.210 nan 0.000 0.408 172 R N 0.290 120.828 120.500 0.063 0.000 2.096 172 R HA -0.104 4.236 4.340 0.000 0.000 0.235 172 R C 2.344 178.669 176.300 0.042 0.000 1.127 172 R CA 1.036 57.165 56.100 0.049 0.000 0.968 172 R CB -0.288 30.041 30.300 0.048 0.000 0.861 172 R HN 0.327 nan 8.270 nan 0.000 0.440 173 L N 0.340 121.589 121.223 0.043 0.000 2.156 173 L HA -0.106 4.234 4.340 0.000 0.000 0.208 173 L C 2.171 179.049 176.870 0.014 0.000 1.095 173 L CA 0.839 55.693 54.840 0.024 0.000 0.770 173 L CB -0.250 41.813 42.059 0.007 0.000 0.914 173 L HN 0.198 nan 8.230 nan 0.000 0.439 174 L N -1.202 120.032 121.223 0.018 0.000 2.109 174 L HA -0.143 4.197 4.340 0.000 0.000 0.207 174 L C 2.507 179.386 176.870 0.014 0.000 1.086 174 L CA 0.657 55.504 54.840 0.011 0.000 0.760 174 L CB -0.487 41.583 42.059 0.018 0.000 0.910 174 L HN 0.068 nan 8.230 nan 0.000 0.437 175 V N 0.442 120.370 119.914 0.023 0.000 2.407 175 V HA -0.191 3.929 4.120 0.000 0.000 0.248 175 V C 2.645 178.753 176.094 0.023 0.000 1.055 175 V CA 1.933 64.248 62.300 0.025 0.000 1.049 175 V CB -1.089 30.753 31.823 0.031 0.000 0.662 175 V HN 0.562 nan 8.190 nan 0.000 0.455 176 G N 0.261 109.074 108.800 0.021 0.000 2.418 176 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 176 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 176 G C 1.866 176.767 174.900 0.002 0.000 1.158 176 G CA 1.370 46.480 45.100 0.016 0.000 0.771 176 G HN 0.652 nan 8.290 nan 0.000 0.545 177 S N 0.082 115.782 115.700 0.001 0.000 2.399 177 S HA -0.139 4.331 4.470 0.000 0.000 0.231 177 S C 2.181 176.771 174.600 -0.017 0.000 1.022 177 S CA 1.599 59.793 58.200 -0.010 0.000 0.983 177 S CB -0.343 62.851 63.200 -0.010 0.000 0.803 177 S HN 0.546 nan 8.310 nan 0.000 0.480 178 Q N 0.661 120.458 119.800 -0.005 0.000 2.079 178 Q HA 0.113 4.453 4.340 0.000 0.000 0.200 178 Q C 2.228 178.232 176.000 0.007 0.000 0.974 178 Q CA 1.612 57.417 55.803 0.003 0.000 0.840 178 Q CB -0.373 28.375 28.738 0.017 0.000 0.898 178 Q HN 0.622 nan 8.270 nan 0.000 0.430 179 I N 0.465 121.040 120.570 0.008 0.000 2.394 179 I HA -0.235 3.935 4.170 0.000 0.000 0.251 179 I C 2.339 178.385 176.117 -0.118 0.000 1.136 179 I CA 0.751 62.051 61.300 0.000 0.000 1.425 179 I CB -0.328 37.687 38.000 0.025 0.000 1.079 179 I HN 0.156 nan 8.210 nan 0.000 0.425 180 A N 0.869 123.630 122.820 -0.099 0.000 1.902 180 A HA -0.136 4.184 4.320 0.000 0.000 0.217 180 A C 2.560 180.066 177.584 -0.130 0.000 1.181 180 A CA 1.762 53.718 52.037 -0.136 0.000 0.623 180 A CB -0.759 18.193 19.000 -0.081 0.000 0.818 180 A HN 0.410 nan 8.150 nan 0.000 0.443 181 A N -0.223 122.552 122.820 -0.076 0.000 1.933 181 A HA -0.162 4.158 4.320 0.000 0.000 0.218 181 A C 1.905 179.466 177.584 -0.038 0.000 1.175 181 A CA 1.661 53.666 52.037 -0.054 0.000 0.628 181 A CB -0.491 18.488 19.000 -0.035 0.000 0.814 181 A HN 0.642 nan 8.150 nan 0.000 0.444 182 E N -0.593 119.592 120.200 -0.024 0.000 2.072 182 E HA -0.170 4.181 4.350 0.000 0.000 0.191 182 E C 2.085 178.677 176.600 -0.012 0.000 0.985 182 E CA 1.498 57.939 56.400 0.068 0.000 0.801 182 E CB -0.273 29.563 29.700 0.227 0.000 0.750 182 E HN 0.682 nan 8.360 nan 0.000 0.452 183 M N 0.139 119.508 119.600 -0.386 0.000 2.117 183 M HA -0.144 4.336 4.480 0.000 0.000 0.262 183 M C 2.256 178.450 176.300 -0.176 0.000 1.065 183 M CA 1.489 56.440 55.300 -0.582 0.000 1.114 183 M CB -0.205 31.951 32.600 -0.741 0.000 1.361 183 M HN -0.024 nan 8.290 nan 0.000 0.408 184 R N -0.051 120.377 120.500 -0.120 0.000 2.075 184 R HA -0.154 4.186 4.340 0.000 0.000 0.232 184 R C 2.165 178.490 176.300 0.042 0.000 1.126 184 R CA 1.489 57.565 56.100 -0.040 0.000 0.963 184 R CB -0.350 29.918 30.300 -0.054 0.000 0.858 184 R HN 0.310 nan 8.270 nan 0.000 0.435 185 E N 1.182 121.412 120.200 0.050 0.000 2.051 185 E HA -0.157 4.193 4.350 0.000 0.000 0.192 185 E C 1.861 178.556 176.600 0.158 0.000 0.991 185 E CA 1.687 58.153 56.400 0.111 0.000 0.799 185 E CB -0.167 29.587 29.700 0.089 0.000 0.748 185 E HN 0.306 nan 8.360 nan 0.000 0.449 186 A N 0.309 123.224 122.820 0.158 0.000 1.933 186 A HA -0.146 4.175 4.320 0.000 0.000 0.218 186 A C 2.302 179.970 177.584 0.140 0.000 1.175 186 A CA 1.711 53.855 52.037 0.178 0.000 0.628 186 A CB -0.545 18.643 19.000 0.313 0.000 0.814 186 A HN 0.378 nan 8.150 nan 0.000 0.444 187 M N -2.419 117.255 119.600 0.123 0.000 2.229 187 M HA -0.115 4.365 4.480 0.000 0.000 0.264 187 M C 2.197 178.572 176.300 0.125 0.000 1.063 187 M CA 1.656 57.019 55.300 0.104 0.000 1.114 187 M CB -0.325 32.318 32.600 0.071 0.000 1.387 187 M HN 0.647 nan 8.290 nan 0.000 0.420 188 Y N 1.239 121.560 120.300 0.035 0.000 2.206 188 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 188 Y C 2.129 178.051 175.900 0.035 0.000 1.123 188 Y CA 1.459 59.579 58.100 0.032 0.000 1.142 188 Y CB -0.321 38.151 38.460 0.020 0.000 1.006 188 Y HN 0.206 nan 8.280 nan 0.000 0.518 189 N N 0.271 118.953 118.700 -0.030 0.000 2.120 189 N HA -0.170 4.570 4.740 0.000 0.000 0.188 189 N C 1.640 177.089 175.510 -0.102 0.000 1.024 189 N CA 1.824 54.815 53.050 -0.099 0.000 0.852 189 N CB -0.319 38.189 38.487 0.035 0.000 1.003 189 N HN 0.594 nan 8.380 nan 0.000 0.424 190 Q N -0.410 119.370 119.800 -0.034 0.000 2.250 190 Q HA 0.205 4.545 4.340 0.000 0.000 0.200 190 Q C 1.360 177.345 176.000 -0.026 0.000 0.941 190 Q CA 0.554 56.346 55.803 -0.018 0.000 0.872 190 Q CB 0.538 29.292 28.738 0.026 0.000 0.965 190 Q HN 0.311 nan 8.270 nan 0.000 0.480 191 L N -1.824 119.383 121.223 -0.027 0.000 2.920 191 L HA 0.352 4.692 4.340 0.000 0.000 0.257 191 L C 0.872 177.723 176.870 -0.032 0.000 1.150 191 L CA 0.215 55.052 54.840 -0.005 0.000 0.959 191 L CB 0.818 42.907 42.059 0.050 0.000 1.321 191 L HN 0.281 nan 8.230 nan 0.000 0.555 192 G N 1.609 110.327 108.800 -0.137 0.000 2.160 192 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 192 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 192 G C -0.054 174.880 174.900 0.056 0.000 1.008 192 G CA 0.211 45.198 45.100 -0.188 0.000 0.724 192 G HN 0.223 nan 8.290 nan 0.000 0.514 193 L N 0.727 122.038 121.223 0.147 0.000 2.334 193 L HA 0.768 5.108 4.340 0.000 0.000 0.276 193 L C 0.890 177.916 176.870 0.259 0.000 1.014 193 L CA -0.436 54.531 54.840 0.212 0.000 0.815 193 L CB 2.124 44.299 42.059 0.193 0.000 1.268 193 L HN 0.330 nan 8.230 nan 0.000 0.428 194 T N -1.060 113.612 114.554 0.196 0.000 2.950 194 T HA 0.940 5.290 4.350 0.000 0.000 0.288 194 T C -0.124 174.614 174.700 0.064 0.000 1.035 194 T CA -0.562 61.599 62.100 0.102 0.000 1.028 194 T CB 2.266 71.152 68.868 0.029 0.000 1.109 194 T HN 0.876 nan 8.240 nan 0.000 0.514 195 G N -0.903 107.901 108.800 0.007 0.000 2.441 195 G HA2 0.498 4.458 3.960 0.000 0.000 0.294 195 G HA3 0.498 4.458 3.960 0.000 0.000 0.294 195 G C -1.283 173.590 174.900 -0.044 0.000 1.393 195 G CA -0.687 44.404 45.100 -0.015 0.000 0.796 195 G HN 1.013 nan 8.290 nan 0.000 0.494 196 C N -0.368 118.900 119.300 -0.053 0.000 2.401 196 C HA 1.007 5.467 4.460 0.000 0.000 0.356 196 C C 0.738 175.681 174.990 -0.079 0.000 1.192 196 C CA 0.280 59.274 59.018 -0.041 0.000 2.028 196 C CB 0.930 28.666 27.740 -0.006 0.000 2.344 196 C HN 1.317 nan 8.230 nan 0.000 0.525 197 A N 0.399 123.191 122.820 -0.046 0.000 2.475 197 A HA 0.901 5.221 4.320 0.000 0.000 0.301 197 A C -0.563 177.021 177.584 0.000 0.000 1.059 197 A CA -0.196 51.801 52.037 -0.066 0.000 0.710 197 A CB 1.327 20.279 19.000 -0.081 0.000 1.288 197 A HN 1.335 nan 8.150 nan 0.000 0.408 198 G N -0.018 108.790 108.800 0.014 0.000 2.666 198 G HA2 0.573 4.533 3.960 0.000 0.000 0.303 198 G HA3 0.573 4.533 3.960 0.000 0.000 0.303 198 G C -1.444 173.482 174.900 0.043 0.000 1.412 198 G CA -0.394 44.736 45.100 0.050 0.000 0.979 198 G HN 0.920 nan 8.290 nan 0.000 0.507 199 V N 1.329 121.265 119.914 0.037 0.000 2.417 199 V HA 0.861 4.981 4.120 0.000 0.000 0.291 199 V C 0.369 176.480 176.094 0.030 0.000 1.024 199 V CA 0.013 62.332 62.300 0.032 0.000 0.861 199 V CB 0.746 32.581 31.823 0.020 0.000 0.985 199 V HN 1.248 nan 8.190 nan 0.000 0.436 200 A N 3.394 126.236 122.820 0.036 0.000 2.529 200 A HA 0.720 5.040 4.320 0.000 0.000 0.296 200 A C 0.662 178.267 177.584 0.034 0.000 1.205 200 A CA 0.258 52.310 52.037 0.025 0.000 0.671 200 A CB 1.149 20.156 19.000 0.011 0.000 1.301 200 A HN 0.991 nan 8.150 nan 0.000 0.450 201 S N -0.478 115.238 115.700 0.027 0.000 2.558 201 S HA 0.188 4.658 4.470 0.000 0.000 0.217 201 S C 0.320 174.936 174.600 0.026 0.000 0.975 201 S CA 0.896 59.113 58.200 0.029 0.000 0.912 201 S CB -0.787 62.430 63.200 0.028 0.000 0.776 201 S HN 1.406 nan 8.310 nan 0.000 0.526 202 N N -0.470 118.246 118.700 0.026 0.000 2.927 202 N HA 0.338 5.078 4.740 0.000 0.000 0.248 202 N C -0.175 175.354 175.510 0.033 0.000 1.443 202 N CA -1.061 51.997 53.050 0.015 0.000 0.870 202 N CB 0.670 39.154 38.487 -0.005 0.000 1.444 202 N HN -0.190 nan 8.380 nan 0.000 0.519 203 K N -0.511 119.885 120.400 -0.007 0.000 2.063 203 K HA -0.119 4.201 4.320 0.000 0.000 0.208 203 K C 1.483 178.130 176.600 0.078 0.000 1.048 203 K CA 1.484 57.779 56.287 0.013 0.000 0.928 203 K CB -0.441 31.812 32.500 -0.411 0.000 0.713 203 K HN 0.480 nan 8.250 nan 0.000 0.442 204 L N 1.679 122.893 121.223 -0.015 0.000 1.970 204 L HA -0.192 4.148 4.340 0.000 0.000 0.212 204 L C 2.018 178.873 176.870 -0.024 0.000 1.071 204 L CA 1.661 56.489 54.840 -0.021 0.000 0.751 204 L CB -0.530 41.509 42.059 -0.035 0.000 0.889 204 L HN 0.107 nan 8.230 nan 0.000 0.432 205 L N -0.507 120.702 121.223 -0.023 0.000 2.083 205 L HA -0.156 4.184 4.340 0.000 0.000 0.209 205 L C 2.717 179.564 176.870 -0.038 0.000 1.083 205 L CA 1.111 55.923 54.840 -0.048 0.000 0.752 205 L CB -1.053 40.983 42.059 -0.039 0.000 0.899 205 L HN 0.438 nan 8.230 nan 0.000 0.433 206 A N 0.299 123.132 122.820 0.021 0.000 1.902 206 A HA -0.252 4.068 4.320 0.000 0.000 0.217 206 A C 2.417 179.997 177.584 -0.008 0.000 1.181 206 A CA 2.001 54.070 52.037 0.054 0.000 0.623 206 A CB -0.423 18.672 19.000 0.158 0.000 0.818 206 A HN 0.337 nan 8.150 nan 0.000 0.443 207 K N -0.361 119.968 120.400 -0.118 0.000 2.057 207 K HA -0.028 4.293 4.320 0.000 0.000 0.206 207 K C 1.890 178.373 176.600 -0.195 0.000 1.050 207 K CA 1.269 57.273 56.287 -0.472 0.000 0.935 207 K CB -0.292 31.948 32.500 -0.434 0.000 0.715 207 K HN 0.457 nan 8.250 nan 0.000 0.439 208 L N 0.337 121.487 121.223 -0.121 0.000 2.056 208 L HA -0.136 4.204 4.340 0.000 0.000 0.207 208 L C 2.383 179.190 176.870 -0.104 0.000 1.078 208 L CA 0.719 55.496 54.840 -0.105 0.000 0.749 208 L CB -0.249 41.740 42.059 -0.116 0.000 0.901 208 L HN 0.109 nan 8.230 nan 0.000 0.433 209 V N -0.553 119.295 119.914 -0.110 0.000 2.871 209 V HA -0.165 3.955 4.120 0.000 0.000 0.256 209 V C 2.552 178.652 176.094 0.010 0.000 1.082 209 V CA 1.563 63.801 62.300 -0.102 0.000 1.105 209 V CB 0.095 31.839 31.823 -0.131 0.000 0.713 209 V HN 0.640 nan 8.190 nan 0.000 0.473 210 S N -0.045 115.677 115.700 0.038 0.000 2.447 210 S HA -0.019 4.451 4.470 0.000 0.000 0.233 210 S C 1.773 176.412 174.600 0.066 0.000 1.006 210 S CA 1.138 59.388 58.200 0.082 0.000 0.957 210 S CB -0.366 62.936 63.200 0.171 0.000 0.773 210 S HN 0.613 nan 8.310 nan 0.000 0.507 211 G N 0.448 109.269 108.800 0.034 0.000 3.141 211 G HA2 0.293 4.254 3.960 0.000 0.000 0.218 211 G HA3 0.293 4.254 3.960 0.000 0.000 0.218 211 G C 1.027 175.910 174.900 -0.028 0.000 1.170 211 G CA 0.238 45.347 45.100 0.014 0.000 0.769 211 G HN 0.416 nan 8.290 nan 0.000 0.546 212 V N 0.017 119.911 119.914 -0.033 0.000 2.307 212 V HA 0.083 4.203 4.120 0.000 0.000 0.245 212 V C 0.579 176.383 176.094 -0.482 0.000 1.045 212 V CA 1.082 63.270 62.300 -0.188 0.000 1.024 212 V CB -0.448 31.347 31.823 -0.045 0.000 0.651 212 V HN 0.277 nan 8.190 nan 0.000 0.449 213 F N 0.077 119.972 119.950 -0.092 0.000 2.359 213 F HA 0.424 4.951 4.527 0.000 0.000 0.369 213 F C 1.080 176.833 175.800 -0.078 0.000 1.084 213 F CA -0.623 57.285 58.000 -0.152 0.000 1.096 213 F CB 1.084 39.860 39.000 -0.374 0.000 1.335 213 F HN -0.178 nan 8.300 nan 0.000 0.457 214 K N 1.473 121.893 120.400 0.033 0.000 2.167 214 K HA 0.059 4.379 4.320 0.000 0.000 0.203 214 K C -1.739 174.805 176.600 -0.093 0.000 1.052 214 K CA 0.300 56.596 56.287 0.014 0.000 0.956 214 K CB -0.572 31.966 32.500 0.064 0.000 0.735 214 K HN 0.264 nan 8.250 nan 0.000 0.451 215 P HA 0.081 nan 4.420 nan 0.000 0.277 215 P C -0.927 176.256 177.300 -0.195 0.000 1.354 215 P CA 0.016 62.897 63.100 -0.365 0.000 0.891 215 P CB 0.262 31.744 31.700 -0.363 0.000 1.058 216 N N 2.639 121.235 118.700 -0.173 0.000 2.686 216 N HA -0.237 4.504 4.740 0.000 0.000 0.261 216 N C -0.950 174.528 175.510 -0.053 0.000 1.001 216 N CA 1.197 54.185 53.050 -0.102 0.000 0.764 216 N CB -0.903 37.507 38.487 -0.128 0.000 0.898 216 N HN 0.482 nan 8.380 nan 0.000 0.544 217 Q N -0.503 119.297 119.800 -0.001 0.000 2.626 217 Q HA 0.494 4.834 4.340 0.000 0.000 0.300 217 Q C -0.974 175.074 176.000 0.080 0.000 0.988 217 Q CA -0.996 54.841 55.803 0.058 0.000 0.761 217 Q CB 1.602 30.439 28.738 0.165 0.000 1.494 217 Q HN 0.516 nan 8.270 nan 0.000 0.439 218 Q N -0.504 119.364 119.800 0.113 0.000 2.421 218 Q HA 0.815 5.155 4.340 0.000 0.000 0.280 218 Q C -1.355 174.748 176.000 0.172 0.000 1.085 218 Q CA -0.821 55.041 55.803 0.098 0.000 0.807 218 Q CB 2.503 31.253 28.738 0.020 0.000 1.405 218 Q HN 0.481 nan 8.270 nan 0.000 0.419 219 T N 0.899 115.548 114.554 0.159 0.000 2.912 219 T HA 0.483 4.833 4.350 0.000 0.000 0.299 219 T C -1.455 173.321 174.700 0.126 0.000 1.052 219 T CA -0.676 61.546 62.100 0.203 0.000 0.996 219 T CB 1.902 70.960 68.868 0.316 0.000 1.070 219 T HN 0.523 nan 8.240 nan 0.000 0.465 220 V N 3.700 123.683 119.914 0.114 0.000 2.581 220 V HA 0.792 4.912 4.120 0.000 0.000 0.303 220 V C -1.209 174.935 176.094 0.083 0.000 1.041 220 V CA -1.013 61.327 62.300 0.066 0.000 0.907 220 V CB 1.543 33.383 31.823 0.028 0.000 0.994 220 V HN 0.780 nan 8.190 nan 0.000 0.442 221 L N 7.318 128.566 121.223 0.041 0.000 2.276 221 L HA 0.566 4.906 4.340 0.000 0.000 0.286 221 L C -0.612 176.260 176.870 0.003 0.000 1.024 221 L CA 0.082 54.943 54.840 0.035 0.000 0.826 221 L CB 1.041 43.074 42.059 -0.043 0.000 1.211 221 L HN 0.643 nan 8.230 nan 0.000 0.422 222 L N 7.366 128.580 121.223 -0.014 0.000 2.395 222 L HA 0.336 4.676 4.340 0.000 0.000 0.269 222 L C -1.225 175.650 176.870 0.008 0.000 1.133 222 L CA -1.657 53.120 54.840 -0.106 0.000 0.812 222 L CB 0.613 42.487 42.059 -0.308 0.000 1.125 222 L HN 0.483 nan 8.230 nan 0.000 0.452 223 P HA -0.223 nan 4.420 nan 0.000 0.217 223 P C 0.807 178.169 177.300 0.103 0.000 1.158 223 P CA 1.291 64.444 63.100 0.088 0.000 0.887 223 P CB 0.222 31.992 31.700 0.117 0.000 0.792 224 E N -1.117 119.159 120.200 0.127 0.000 2.463 224 E HA -0.059 4.291 4.350 0.000 0.000 0.201 224 E C 1.350 178.025 176.600 0.126 0.000 1.045 224 E CA 0.892 57.365 56.400 0.122 0.000 0.872 224 E CB -0.674 29.103 29.700 0.129 0.000 0.797 224 E HN 0.198 nan 8.360 nan 0.000 0.538 225 S N -0.973 114.808 115.700 0.136 0.000 2.554 225 S HA 0.026 4.496 4.470 0.000 0.000 0.226 225 S C 1.467 176.193 174.600 0.211 0.000 0.980 225 S CA -0.330 57.992 58.200 0.204 0.000 0.939 225 S CB -0.001 63.363 63.200 0.272 0.000 0.832 225 S HN 0.521 nan 8.310 nan 0.000 0.486 226 C N 2.113 121.485 119.300 0.121 0.000 2.413 226 C HA -0.142 4.319 4.460 0.000 0.000 0.276 226 C C 2.636 177.664 174.990 0.063 0.000 1.236 226 C CA 1.295 60.349 59.018 0.060 0.000 1.735 226 C CB -0.842 26.928 27.740 0.051 0.000 2.031 226 C HN 0.445 nan 8.230 nan 0.000 0.474 227 Q N -0.246 119.620 119.800 0.110 0.000 2.124 227 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 227 Q C 2.141 178.239 176.000 0.163 0.000 0.977 227 Q CA 1.728 57.590 55.803 0.097 0.000 0.850 227 Q CB -1.037 27.813 28.738 0.186 0.000 0.901 227 Q HN 0.827 nan 8.270 nan 0.000 0.429 228 H N 0.544 119.710 119.070 0.161 0.000 2.353 228 H HA -0.054 4.502 4.556 0.000 0.000 0.300 228 H C 2.000 177.453 175.328 0.209 0.000 1.090 228 H CA 1.040 57.212 56.048 0.207 0.000 1.327 228 H CB -0.060 29.839 29.762 0.229 0.000 1.383 228 H HN 0.180 nan 8.280 nan 0.000 0.508 229 L N 0.063 121.470 121.223 0.307 0.000 2.027 229 L HA -0.168 4.172 4.340 0.000 0.000 0.206 229 L C 2.612 179.452 176.870 -0.050 0.000 1.074 229 L CA 1.129 55.990 54.840 0.035 0.000 0.745 229 L CB -0.345 41.524 42.059 -0.317 0.000 0.898 229 L HN 0.211 nan 8.230 nan 0.000 0.433 230 I N -0.519 119.985 120.570 -0.110 0.000 2.315 230 I HA -0.296 3.874 4.170 0.000 0.000 0.248 230 I C 2.344 178.317 176.117 -0.240 0.000 1.117 230 I CA 1.494 62.666 61.300 -0.213 0.000 1.404 230 I CB -0.388 37.420 38.000 -0.319 0.000 1.071 230 I HN 0.277 nan 8.210 nan 0.000 0.419 231 H N -0.634 118.389 119.070 -0.079 0.000 2.556 231 H HA 0.146 4.702 4.556 0.000 0.000 0.268 231 H C 2.304 177.563 175.328 -0.116 0.000 0.996 231 H CA 0.959 56.943 56.048 -0.107 0.000 1.157 231 H CB -0.179 29.512 29.762 -0.118 0.000 1.355 231 H HN 0.424 nan 8.280 nan 0.000 0.597 232 S N 0.043 115.736 115.700 -0.011 0.000 2.489 232 S HA 0.030 4.500 4.470 0.000 0.000 0.228 232 S C 1.048 175.641 174.600 -0.011 0.000 0.995 232 S CA -0.150 58.038 58.200 -0.020 0.000 0.934 232 S CB -0.271 62.958 63.200 0.048 0.000 0.771 232 S HN 0.124 nan 8.310 nan 0.000 0.522 233 L N 2.179 123.390 121.223 -0.020 0.000 2.452 233 L HA 0.278 4.618 4.340 0.000 0.000 0.267 233 L C 1.109 177.975 176.870 -0.006 0.000 1.188 233 L CA -0.458 54.371 54.840 -0.018 0.000 0.821 233 L CB 0.147 42.185 42.059 -0.035 0.000 1.102 233 L HN 0.171 nan 8.230 nan 0.000 0.470 234 N N -0.269 118.438 118.700 0.012 0.000 2.236 234 N HA 0.046 4.786 4.740 0.000 0.000 0.196 234 N C -0.419 175.127 175.510 0.061 0.000 1.114 234 N CA 0.331 53.395 53.050 0.023 0.000 0.859 234 N CB 0.451 38.953 38.487 0.025 0.000 0.982 234 N HN 0.492 nan 8.380 nan 0.000 0.493 235 H N 0.259 119.304 119.070 -0.041 0.000 3.129 235 H HA 0.091 4.647 4.556 0.000 0.000 0.342 235 H C 1.107 176.401 175.328 -0.056 0.000 1.092 235 H CA -0.443 55.576 56.048 -0.049 0.000 1.310 235 H CB 1.382 31.114 29.762 -0.049 0.000 1.932 235 H HN -0.105 nan 8.280 nan 0.000 0.507 236 I N 1.833 122.377 120.570 -0.043 0.000 2.479 236 I HA -0.299 3.871 4.170 0.000 0.000 0.258 236 I C 1.856 178.041 176.117 0.114 0.000 1.165 236 I CA 1.789 63.095 61.300 0.010 0.000 1.422 236 I CB -0.319 37.636 38.000 -0.075 0.000 1.087 236 I HN 0.353 nan 8.210 nan 0.000 0.441 237 K N 1.558 122.131 120.400 0.290 0.000 2.365 237 K HA -0.061 4.259 4.320 0.000 0.000 0.199 237 K C 1.360 177.981 176.600 0.035 0.000 1.045 237 K CA 1.218 57.556 56.287 0.086 0.000 0.962 237 K CB -0.330 32.128 32.500 -0.070 0.000 0.759 237 K HN 0.511 nan 8.250 nan 0.000 0.469 238 E N 0.992 121.221 120.200 0.048 0.000 2.502 238 E HA 0.089 4.439 4.350 0.000 0.000 0.194 238 E C -0.001 176.596 176.600 -0.006 0.000 1.062 238 E CA -0.021 56.386 56.400 0.012 0.000 0.867 238 E CB 0.065 29.773 29.700 0.013 0.000 0.888 238 E HN 0.355 nan 8.360 nan 0.000 0.510 239 I N 2.782 123.349 120.570 -0.005 0.000 2.416 239 I HA 0.107 4.277 4.170 0.000 0.000 0.288 239 I C -2.260 173.847 176.117 -0.017 0.000 1.051 239 I CA -2.343 58.943 61.300 -0.023 0.000 1.375 239 I CB 0.698 38.679 38.000 -0.032 0.000 1.407 239 I HN -0.329 nan 8.210 nan 0.000 0.516 240 P HA 0.081 nan 4.420 nan 0.000 0.261 240 P C 0.648 177.940 177.300 -0.015 0.000 1.203 240 P CA 0.571 63.662 63.100 -0.015 0.000 0.767 240 P CB 0.534 32.223 31.700 -0.019 0.000 0.785 241 G N 2.993 111.789 108.800 -0.006 0.000 2.192 241 G HA2 -0.154 3.806 3.960 0.000 0.000 0.193 241 G HA3 -0.154 3.806 3.960 0.000 0.000 0.193 241 G C -0.050 174.850 174.900 0.000 0.000 0.999 241 G CA -0.535 44.561 45.100 -0.007 0.000 0.659 241 G HN 0.482 nan 8.290 nan 0.000 0.503 242 I N 1.846 122.419 120.570 0.004 0.000 2.542 242 I HA 0.503 4.673 4.170 0.000 0.000 0.278 242 I C 1.079 177.207 176.117 0.019 0.000 1.069 242 I CA -0.347 60.958 61.300 0.008 0.000 1.100 242 I CB 1.143 39.144 38.000 0.001 0.000 1.204 242 I HN 0.150 nan 8.210 nan 0.000 0.470 243 G N 2.645 111.466 108.800 0.034 0.000 2.582 243 G HA2 0.002 3.962 3.960 0.000 0.000 0.232 243 G HA3 0.002 3.962 3.960 0.000 0.000 0.232 243 G C 0.399 175.347 174.900 0.081 0.000 1.458 243 G CA 0.132 45.271 45.100 0.065 0.000 1.062 243 G HN 0.504 nan 8.290 nan 0.000 0.566 244 Y N 0.303 120.596 120.300 -0.011 0.000 2.242 244 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 244 Y C 2.787 178.680 175.900 -0.010 0.000 1.137 244 Y CA 2.171 60.253 58.100 -0.029 0.000 1.181 244 Y CB 0.137 38.578 38.460 -0.033 0.000 0.989 244 Y HN 0.330 nan 8.280 nan 0.000 0.527 245 K N -0.235 120.248 120.400 0.138 0.000 1.963 245 K HA -0.143 4.177 4.320 0.000 0.000 0.216 245 K C 1.929 178.530 176.600 0.003 0.000 1.045 245 K CA 2.282 58.623 56.287 0.090 0.000 0.954 245 K CB -0.953 31.623 32.500 0.126 0.000 0.732 245 K HN 0.239 nan 8.250 nan 0.000 0.442 246 T N 1.741 116.299 114.554 0.007 0.000 2.737 246 T HA -0.166 4.184 4.350 0.000 0.000 0.269 246 T C 1.890 176.563 174.700 -0.046 0.000 1.040 246 T CA 1.614 63.704 62.100 -0.017 0.000 1.142 246 T CB -0.405 68.457 68.868 -0.009 0.000 0.861 246 T HN 0.473 nan 8.240 nan 0.000 0.456 247 A N 2.155 124.940 122.820 -0.060 0.000 1.873 247 A HA -0.207 4.114 4.320 0.000 0.000 0.218 247 A C 2.320 179.844 177.584 -0.101 0.000 1.193 247 A CA 1.542 53.538 52.037 -0.068 0.000 0.629 247 A CB -0.384 18.532 19.000 -0.141 0.000 0.826 247 A HN 0.273 nan 8.150 nan 0.000 0.447 248 K N -0.528 119.765 120.400 -0.178 0.000 2.026 248 K HA -0.160 4.160 4.320 0.000 0.000 0.208 248 K C 2.176 178.721 176.600 -0.092 0.000 1.048 248 K CA 1.349 57.537 56.287 -0.164 0.000 0.929 248 K CB -1.536 30.847 32.500 -0.195 0.000 0.713 248 K HN 0.620 nan 8.250 nan 0.000 0.439 249 C N 1.299 120.558 119.300 -0.069 0.000 2.425 249 C HA -0.034 4.426 4.460 0.000 0.000 0.277 249 C C 2.687 177.625 174.990 -0.088 0.000 1.280 249 C CA 0.433 59.417 59.018 -0.057 0.000 1.744 249 C CB -1.050 26.667 27.740 -0.038 0.000 1.989 249 C HN 0.365 nan 8.230 nan 0.000 0.491 250 L N 0.397 121.558 121.223 -0.103 0.000 2.109 250 L HA -0.066 4.274 4.340 0.000 0.000 0.207 250 L C 2.728 179.509 176.870 -0.148 0.000 1.086 250 L CA 1.622 56.367 54.840 -0.159 0.000 0.760 250 L CB -0.757 41.214 42.059 -0.146 0.000 0.910 250 L HN 0.421 nan 8.230 nan 0.000 0.437 251 E N 0.657 120.803 120.200 -0.090 0.000 2.023 251 E HA -0.255 4.095 4.350 0.000 0.000 0.196 251 E C 2.219 178.779 176.600 -0.066 0.000 1.003 251 E CA 1.321 57.682 56.400 -0.065 0.000 0.809 251 E CB -0.310 29.370 29.700 -0.034 0.000 0.755 251 E HN 0.471 nan 8.360 nan 0.000 0.449 252 A N 0.914 123.698 122.820 -0.060 0.000 2.194 252 A HA -0.151 4.169 4.320 0.000 0.000 0.220 252 A C 1.948 179.508 177.584 -0.041 0.000 1.162 252 A CA 0.900 52.912 52.037 -0.042 0.000 0.674 252 A CB -0.256 18.724 19.000 -0.033 0.000 0.789 252 A HN 0.190 nan 8.150 nan 0.000 0.470 253 L N -1.547 119.629 121.223 -0.078 0.000 2.640 253 L HA 0.415 4.755 4.340 0.000 0.000 0.230 253 L C 1.164 177.990 176.870 -0.073 0.000 1.123 253 L CA 1.085 55.872 54.840 -0.088 0.000 0.900 253 L CB -0.284 41.648 42.059 -0.210 0.000 1.146 253 L HN 0.651 nan 8.230 nan 0.000 0.484 254 G N 1.028 109.791 108.800 -0.062 0.000 2.204 254 G HA2 -0.227 3.734 3.960 0.000 0.000 0.244 254 G HA3 -0.227 3.734 3.960 0.000 0.000 0.244 254 G C -0.029 174.829 174.900 -0.070 0.000 1.062 254 G CA 0.309 45.392 45.100 -0.029 0.000 0.798 254 G HN 0.312 nan 8.290 nan 0.000 0.496 255 I N -0.340 120.147 120.570 -0.138 0.000 2.468 255 I HA 0.367 4.537 4.170 0.000 0.000 0.284 255 I C 0.439 176.439 176.117 -0.195 0.000 1.038 255 I CA -0.895 60.300 61.300 -0.176 0.000 1.083 255 I CB 1.764 39.598 38.000 -0.277 0.000 1.223 255 I HN 0.080 nan 8.210 nan 0.000 0.443 256 N N 1.852 120.415 118.700 -0.228 0.000 2.474 256 N HA 0.024 4.764 4.740 0.000 0.000 0.224 256 N C 0.340 175.541 175.510 -0.515 0.000 1.092 256 N CA -0.045 52.754 53.050 -0.418 0.000 0.844 256 N CB 0.621 38.955 38.487 -0.255 0.000 1.381 256 N HN 0.619 nan 8.380 nan 0.000 0.458 257 S N -0.499 115.040 115.700 -0.269 0.000 2.687 257 S HA 0.360 4.830 4.470 0.000 0.000 0.283 257 S C 1.253 175.765 174.600 -0.147 0.000 1.170 257 S CA -0.784 57.301 58.200 -0.192 0.000 1.008 257 S CB 1.572 64.708 63.200 -0.107 0.000 1.026 257 S HN -0.119 nan 8.310 nan 0.000 0.541 258 V N 1.679 121.534 119.914 -0.097 0.000 2.343 258 V HA -0.117 4.003 4.120 0.000 0.000 0.247 258 V C 2.879 178.924 176.094 -0.083 0.000 1.051 258 V CA 2.227 64.463 62.300 -0.106 0.000 1.036 258 V CB -1.020 30.726 31.823 -0.129 0.000 0.654 258 V HN 0.958 nan 8.190 nan 0.000 0.451 259 R N -0.170 120.346 120.500 0.026 0.000 2.148 259 R HA -0.170 4.170 4.340 0.000 0.000 0.227 259 R C 1.966 178.254 176.300 -0.020 0.000 1.103 259 R CA 1.568 57.689 56.100 0.034 0.000 0.983 259 R CB -0.253 30.045 30.300 -0.003 0.000 0.874 259 R HN 0.499 nan 8.270 nan 0.000 0.451 260 D N 0.624 121.005 120.400 -0.032 0.000 2.144 260 D HA -0.193 4.447 4.640 0.000 0.000 0.199 260 D C 1.789 178.108 176.300 0.033 0.000 0.984 260 D CA 0.918 54.917 54.000 -0.002 0.000 0.834 260 D CB -0.043 40.728 40.800 -0.048 0.000 0.955 260 D HN 0.264 nan 8.370 nan 0.000 0.465 261 L N 0.337 121.539 121.223 -0.035 0.000 2.131 261 L HA -0.136 4.204 4.340 0.000 0.000 0.206 261 L C 2.308 179.203 176.870 0.042 0.000 1.087 261 L CA 0.925 55.757 54.840 -0.012 0.000 0.767 261 L CB -0.060 41.954 42.059 -0.076 0.000 0.917 261 L HN 0.008 nan 8.230 nan 0.000 0.441 262 Q N -0.946 118.785 119.800 -0.116 0.000 2.135 262 Q HA -0.209 4.131 4.340 0.000 0.000 0.204 262 Q C 1.804 177.904 176.000 0.168 0.000 0.981 262 Q CA 2.171 57.822 55.803 -0.252 0.000 0.856 262 Q CB -0.110 28.184 28.738 -0.740 0.000 0.902 262 Q HN 0.603 nan 8.270 nan 0.000 0.425 263 T N -2.778 111.848 114.554 0.120 0.000 3.060 263 T HA 0.079 4.429 4.350 0.000 0.000 0.249 263 T C 0.324 175.114 174.700 0.150 0.000 1.079 263 T CA -0.469 61.717 62.100 0.143 0.000 1.013 263 T CB -0.130 68.788 68.868 0.084 0.000 0.975 263 T HN 0.037 nan 8.240 nan 0.000 0.518 264 F N 4.414 124.388 119.950 0.040 0.000 2.545 264 F HA 0.362 4.889 4.527 0.000 0.000 0.348 264 F C 0.887 176.712 175.800 0.041 0.000 1.163 264 F CA -0.836 57.181 58.000 0.028 0.000 1.331 264 F CB 0.676 39.686 39.000 0.017 0.000 1.138 264 F HN 0.239 nan 8.300 nan 0.000 0.602 265 S N 5.711 120.967 115.700 -0.740 0.000 2.498 265 S HA 0.171 4.641 4.470 0.000 0.000 0.281 265 S C -2.022 172.501 174.600 -0.129 0.000 1.265 265 S CA -0.919 57.039 58.200 -0.403 0.000 1.071 265 S CB 0.940 63.847 63.200 -0.489 0.000 0.894 265 S HN 0.502 nan 8.310 nan 0.000 0.491 266 P HA -0.146 nan 4.420 nan 0.000 0.213 266 P C 1.160 178.505 177.300 0.075 0.000 1.170 266 P CA 1.317 64.468 63.100 0.084 0.000 0.898 266 P CB 0.001 31.729 31.700 0.045 0.000 0.787 267 K N -0.092 120.318 120.400 0.017 0.000 2.049 267 K HA -0.201 4.119 4.320 0.000 0.000 0.219 267 K C 2.036 178.665 176.600 0.048 0.000 1.056 267 K CA 1.768 58.064 56.287 0.016 0.000 0.946 267 K CB -1.767 30.723 32.500 -0.017 0.000 0.723 267 K HN 0.168 nan 8.250 nan 0.000 0.453 268 I N 0.128 120.721 120.570 0.037 0.000 2.208 268 I HA -0.261 3.909 4.170 0.000 0.000 0.245 268 I C 2.286 178.557 176.117 0.257 0.000 1.097 268 I CA 0.879 62.255 61.300 0.126 0.000 1.363 268 I CB -0.300 37.752 38.000 0.088 0.000 1.051 268 I HN 0.072 nan 8.210 nan 0.000 0.413 269 L N 0.982 122.431 121.223 0.375 0.000 2.017 269 L HA -0.242 4.098 4.340 0.000 0.000 0.208 269 L C 2.505 179.455 176.870 0.133 0.000 1.073 269 L CA 1.918 56.924 54.840 0.277 0.000 0.745 269 L CB -0.618 41.617 42.059 0.294 0.000 0.894 269 L HN 0.219 nan 8.230 nan 0.000 0.432 270 E N -0.382 119.884 120.200 0.111 0.000 2.085 270 E HA -0.251 4.099 4.350 0.000 0.000 0.194 270 E C 1.332 177.965 176.600 0.055 0.000 0.994 270 E CA 1.240 57.680 56.400 0.066 0.000 0.801 270 E CB -0.000 29.731 29.700 0.051 0.000 0.743 270 E HN 0.444 nan 8.360 nan 0.000 0.453 271 K N 0.078 120.516 120.400 0.063 0.000 2.589 271 K HA 0.015 4.335 4.320 0.000 0.000 0.204 271 K C 0.540 177.171 176.600 0.052 0.000 1.029 271 K CA 0.112 56.429 56.287 0.050 0.000 1.177 271 K CB 0.424 32.952 32.500 0.046 0.000 0.902 271 K HN 0.101 nan 8.250 nan 0.000 0.501 272 E N -0.647 119.585 120.200 0.054 0.000 2.583 272 E HA 0.119 4.469 4.350 0.000 0.000 0.204 272 E C 1.246 177.860 176.600 0.024 0.000 0.860 272 E CA 0.353 56.777 56.400 0.040 0.000 1.473 272 E CB 0.572 30.299 29.700 0.046 0.000 1.469 272 E HN 0.142 nan 8.360 nan 0.000 0.788 273 L N -0.075 121.163 121.223 0.025 0.000 2.817 273 L HA 0.396 4.736 4.340 0.000 0.000 0.248 273 L C 0.715 177.596 176.870 0.018 0.000 1.133 273 L CA 0.278 55.128 54.840 0.016 0.000 0.935 273 L CB 1.122 43.187 42.059 0.009 0.000 1.266 273 L HN 0.141 nan 8.230 nan 0.000 0.535 274 G N 0.539 109.354 108.800 0.024 0.000 2.619 274 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 274 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 274 G C 0.023 174.937 174.900 0.023 0.000 1.256 274 G CA -0.184 44.928 45.100 0.021 0.000 0.826 274 G HN 0.009 nan 8.290 nan 0.000 0.619 275 I N 0.166 120.748 120.570 0.020 0.000 2.676 275 I HA 0.002 4.172 4.170 0.000 0.000 0.259 275 I C 2.429 178.555 176.117 0.016 0.000 1.194 275 I CA 2.117 63.428 61.300 0.019 0.000 1.473 275 I CB -0.040 37.969 38.000 0.014 0.000 1.096 275 I HN 0.662 nan 8.210 nan 0.000 0.443 276 S N -0.029 115.679 115.700 0.013 0.000 2.329 276 S HA -0.115 4.356 4.470 0.000 0.000 0.215 276 S C 1.934 176.541 174.600 0.012 0.000 1.031 276 S CA 1.602 59.808 58.200 0.010 0.000 0.985 276 S CB -0.330 62.874 63.200 0.007 0.000 0.917 276 S HN 0.309 nan 8.310 nan 0.000 0.441 277 V N 2.586 122.508 119.914 0.013 0.000 2.358 277 V HA -0.064 4.056 4.120 0.000 0.000 0.246 277 V C 2.906 179.011 176.094 0.019 0.000 1.047 277 V CA 1.656 63.963 62.300 0.012 0.000 1.035 277 V CB -1.444 30.385 31.823 0.010 0.000 0.658 277 V HN 0.615 nan 8.190 nan 0.000 0.452 278 A N -0.407 122.428 122.820 0.026 0.000 1.851 278 A HA -0.323 3.997 4.320 0.000 0.000 0.216 278 A C 2.190 179.802 177.584 0.047 0.000 1.195 278 A CA 2.216 54.278 52.037 0.041 0.000 0.622 278 A CB -0.616 18.416 19.000 0.053 0.000 0.831 278 A HN 0.609 nan 8.150 nan 0.000 0.444 279 Q N -1.218 118.604 119.800 0.037 0.000 2.096 279 Q HA -0.218 4.122 4.340 0.000 0.000 0.204 279 Q C 2.413 178.432 176.000 0.032 0.000 0.982 279 Q CA 1.746 57.569 55.803 0.032 0.000 0.850 279 Q CB -0.209 28.539 28.738 0.016 0.000 0.901 279 Q HN 0.702 nan 8.270 nan 0.000 0.422 280 R N 0.409 120.923 120.500 0.023 0.000 2.062 280 R HA -0.144 4.196 4.340 0.000 0.000 0.231 280 R C 2.142 178.459 176.300 0.028 0.000 1.136 280 R CA 1.084 57.194 56.100 0.018 0.000 0.948 280 R CB -0.213 30.091 30.300 0.007 0.000 0.845 280 R HN 0.136 nan 8.270 nan 0.000 0.430 281 I N 1.445 122.030 120.570 0.025 0.000 2.194 281 I HA -0.304 3.867 4.170 0.000 0.000 0.246 281 I C 2.519 178.664 176.117 0.047 0.000 1.093 281 I CA 1.623 62.937 61.300 0.022 0.000 1.355 281 I CB -0.340 37.666 38.000 0.009 0.000 1.046 281 I HN 0.351 nan 8.210 nan 0.000 0.413 282 Q N -0.155 119.693 119.800 0.080 0.000 2.172 282 Q HA -0.185 4.155 4.340 0.000 0.000 0.200 282 Q C 2.143 178.290 176.000 0.245 0.000 0.964 282 Q CA 1.179 57.074 55.803 0.153 0.000 0.855 282 Q CB 0.070 28.913 28.738 0.176 0.000 0.918 282 Q HN 0.404 nan 8.270 nan 0.000 0.444 283 K N -0.010 120.483 120.400 0.156 0.000 2.148 283 K HA -0.076 4.244 4.320 0.000 0.000 0.204 283 K C 1.961 178.662 176.600 0.169 0.000 1.050 283 K CA 0.761 57.142 56.287 0.157 0.000 0.942 283 K CB 0.049 32.581 32.500 0.053 0.000 0.724 283 K HN 0.268 nan 8.250 nan 0.000 0.446 284 L N 0.963 122.242 121.223 0.094 0.000 2.141 284 L HA -0.175 4.165 4.340 0.000 0.000 0.209 284 L C 2.514 179.394 176.870 0.018 0.000 1.094 284 L CA 1.265 56.130 54.840 0.041 0.000 0.763 284 L CB -0.594 41.469 42.059 0.007 0.000 0.908 284 L HN 0.249 nan 8.230 nan 0.000 0.437 285 S N -0.410 115.300 115.700 0.015 0.000 2.442 285 S HA -0.138 4.332 4.470 0.000 0.000 0.236 285 S C 1.480 175.902 174.600 -0.297 0.000 1.007 285 S CA 0.938 59.046 58.200 -0.153 0.000 0.965 285 S CB -0.554 62.523 63.200 -0.204 0.000 0.773 285 S HN 0.363 nan 8.310 nan 0.000 0.504 286 F N 1.791 121.706 119.950 -0.059 0.000 2.727 286 F HA 0.441 4.968 4.527 0.000 0.000 0.302 286 F C 1.869 177.632 175.800 -0.062 0.000 1.097 286 F CA -0.045 57.920 58.000 -0.058 0.000 1.330 286 F CB 0.003 38.990 39.000 -0.021 0.000 1.084 286 F HN 0.375 nan 8.300 nan 0.000 0.578 287 G N 0.853 109.689 108.800 0.059 0.000 2.137 287 G HA2 -0.289 3.671 3.960 0.000 0.000 0.237 287 G HA3 -0.289 3.671 3.960 0.000 0.000 0.237 287 G C -0.049 174.876 174.900 0.043 0.000 1.002 287 G CA -0.298 44.813 45.100 0.018 0.000 0.702 287 G HN 0.392 nan 8.290 nan 0.000 0.515 288 E N 0.409 120.653 120.200 0.072 0.000 2.156 288 E HA 0.532 4.883 4.350 0.000 0.000 0.279 288 E C -0.939 175.674 176.600 0.021 0.000 0.965 288 E CA -0.576 55.851 56.400 0.045 0.000 0.789 288 E CB 1.388 31.116 29.700 0.047 0.000 1.098 288 E HN 0.206 nan 8.360 nan 0.000 0.397 289 D N 2.618 123.018 120.400 0.001 0.000 2.613 289 D HA 0.143 4.783 4.640 0.000 0.000 0.230 289 D C -0.539 175.745 176.300 -0.025 0.000 1.365 289 D CA -0.453 53.537 54.000 -0.017 0.000 0.976 289 D CB 0.678 41.459 40.800 -0.032 0.000 1.415 289 D HN 0.252 nan 8.370 nan 0.000 0.589 290 N N 1.182 119.867 118.700 -0.026 0.000 2.280 290 N HA 0.006 4.746 4.740 0.000 0.000 0.192 290 N C 0.164 175.650 175.510 -0.039 0.000 1.109 290 N CA 0.026 53.060 53.050 -0.026 0.000 0.855 290 N CB 0.380 38.856 38.487 -0.019 0.000 0.974 290 N HN 0.541 nan 8.380 nan 0.000 0.482 291 S N 2.451 118.118 115.700 -0.055 0.000 2.558 291 S HA 0.093 4.564 4.470 0.000 0.000 0.293 291 S C -2.200 172.351 174.600 -0.082 0.000 1.292 291 S CA -0.857 57.300 58.200 -0.072 0.000 1.063 291 S CB 0.453 63.592 63.200 -0.101 0.000 0.831 291 S HN 0.118 nan 8.310 nan 0.000 0.499 292 P HA 0.267 nan 4.420 nan 0.000 0.281 292 P C -0.642 176.608 177.300 -0.084 0.000 1.249 292 P CA -0.736 62.330 63.100 -0.057 0.000 0.810 292 P CB 0.763 32.443 31.700 -0.032 0.000 1.008 293 V N 3.735 123.612 119.914 -0.062 0.000 2.470 293 V HA 0.055 4.175 4.120 0.000 0.000 0.276 293 V C 0.843 176.923 176.094 -0.023 0.000 1.040 293 V CA -0.088 62.175 62.300 -0.060 0.000 1.008 293 V CB -0.050 31.780 31.823 0.012 0.000 0.990 293 V HN 0.350 nan 8.190 nan 0.000 0.477 294 I N 5.741 126.295 120.570 -0.026 0.000 2.365 294 I HA 0.257 4.427 4.170 0.000 0.000 0.291 294 I C 0.183 176.318 176.117 0.030 0.000 1.004 294 I CA -0.373 60.928 61.300 0.001 0.000 1.311 294 I CB 1.422 39.419 38.000 -0.005 0.000 1.401 294 I HN 0.509 nan 8.210 nan 0.000 0.491 295 L N 6.006 127.250 121.223 0.035 0.000 2.485 295 L HA 0.066 4.406 4.340 0.000 0.000 0.279 295 L C 1.347 178.248 176.870 0.052 0.000 1.124 295 L CA 0.274 55.142 54.840 0.047 0.000 0.888 295 L CB 0.704 42.789 42.059 0.044 0.000 1.217 295 L HN 0.677 nan 8.230 nan 0.000 0.464 296 S N 3.512 119.250 115.700 0.064 0.000 2.368 296 S HA 0.053 4.523 4.470 0.000 0.000 0.224 296 S C 1.137 175.786 174.600 0.081 0.000 1.029 296 S CA 0.648 58.891 58.200 0.072 0.000 0.988 296 S CB -0.443 62.805 63.200 0.080 0.000 0.838 296 S HN 1.144 nan 8.310 nan 0.000 0.462 297 G N 1.730 110.581 108.800 0.086 0.000 2.633 297 G HA2 -0.232 3.728 3.960 0.000 0.000 0.263 297 G HA3 -0.232 3.728 3.960 0.000 0.000 0.263 297 G C -2.767 172.193 174.900 0.100 0.000 1.310 297 G CA -0.596 44.554 45.100 0.083 0.000 0.914 297 G HN 0.358 nan 8.290 nan 0.000 0.569 298 P HA 0.343 nan 4.420 nan 0.000 0.270 298 P C -2.139 175.180 177.300 0.031 0.000 1.223 298 P CA -0.573 62.541 63.100 0.023 0.000 0.785 298 P CB 0.026 31.736 31.700 0.017 0.000 0.923 299 P HA 0.090 nan 4.420 nan 0.000 0.268 299 P C 0.128 177.406 177.300 -0.037 0.000 1.204 299 P CA 0.270 63.321 63.100 -0.083 0.000 0.768 299 P CB 0.365 31.847 31.700 -0.365 0.000 0.842 300 Q N 0.564 120.372 119.800 0.014 0.000 2.403 300 Q HA 0.116 4.456 4.340 0.000 0.000 0.203 300 Q C 0.130 176.202 176.000 0.120 0.000 0.932 300 Q CA 0.275 56.123 55.803 0.076 0.000 0.945 300 Q CB 0.194 28.975 28.738 0.072 0.000 1.045 300 Q HN 0.613 nan 8.270 nan 0.000 0.511 301 S N -1.258 114.479 115.700 0.061 0.000 2.567 301 S HA 0.517 4.987 4.470 0.000 0.000 0.270 301 S C -1.259 173.373 174.600 0.054 0.000 1.152 301 S CA -0.918 57.401 58.200 0.198 0.000 0.835 301 S CB 0.568 63.868 63.200 0.166 0.000 1.115 301 S HN 0.081 nan 8.310 nan 0.000 0.459 302 F N 1.523 121.572 119.950 0.165 0.000 2.531 302 F HA 0.595 5.122 4.527 0.000 0.000 0.333 302 F C 0.889 176.715 175.800 0.044 0.000 1.292 302 F CA -0.611 57.461 58.000 0.120 0.000 1.184 302 F CB 1.149 40.224 39.000 0.126 0.000 1.426 302 F HN 0.729 nan 8.300 nan 0.000 0.559 303 S N 1.424 117.218 115.700 0.157 0.000 2.626 303 S HA 0.469 4.939 4.470 0.000 0.000 0.257 303 S C -0.075 174.545 174.600 0.033 0.000 1.288 303 S CA 0.026 58.269 58.200 0.071 0.000 0.980 303 S CB 0.958 64.193 63.200 0.058 0.000 0.975 303 S HN 0.683 nan 8.310 nan 0.000 0.577 304 E N 0.368 120.561 120.200 -0.012 0.000 2.529 304 E HA 0.088 4.438 4.350 0.000 0.000 0.334 304 E C -0.822 175.748 176.600 -0.050 0.000 1.071 304 E CA -0.171 56.215 56.400 -0.024 0.000 0.656 304 E CB -0.128 29.548 29.700 -0.040 0.000 1.364 304 E HN 0.744 nan 8.360 nan 0.000 0.398 305 E N 1.339 121.508 120.200 -0.052 0.000 2.718 305 E HA 0.148 4.498 4.350 0.000 0.000 0.263 305 E C -0.054 176.469 176.600 -0.128 0.000 1.434 305 E CA 0.105 56.456 56.400 -0.081 0.000 1.106 305 E CB 0.515 30.166 29.700 -0.083 0.000 1.029 305 E HN 0.350 nan 8.360 nan 0.000 0.631 306 D N -1.623 118.656 120.400 -0.202 0.000 2.653 306 D HA 0.079 4.719 4.640 0.000 0.000 0.258 306 D C -0.349 175.660 176.300 -0.484 0.000 1.252 306 D CA -0.093 53.682 54.000 -0.375 0.000 0.777 306 D CB 1.496 42.002 40.800 -0.490 0.000 1.339 306 D HN 0.384 nan 8.370 nan 0.000 0.422 307 S N 0.609 115.918 115.700 -0.650 0.000 2.371 307 S HA 0.135 4.605 4.470 0.000 0.000 0.159 307 S C 1.234 175.496 174.600 -0.563 0.000 1.281 307 S CA 0.462 58.377 58.200 -0.475 0.000 2.161 307 S CB -0.996 62.041 63.200 -0.272 0.000 0.406 307 S HN 0.834 nan 8.310 nan 0.000 0.374 308 F N 1.205 121.134 119.950 -0.035 0.000 2.511 308 F HA -0.139 4.388 4.527 0.000 0.000 0.169 308 F C 0.462 176.210 175.800 -0.087 0.000 1.103 308 F CA 0.593 58.563 58.000 -0.050 0.000 0.767 308 F CB -2.096 36.881 39.000 -0.039 0.000 0.582 308 F HN 0.662 nan 8.300 nan 0.000 0.818 309 K N -1.191 119.247 120.400 0.063 0.000 2.434 309 K HA 0.082 4.402 4.320 0.000 0.000 0.170 309 K C 1.178 177.750 176.600 -0.047 0.000 1.738 309 K CA 0.276 56.553 56.287 -0.018 0.000 1.027 309 K CB 0.296 32.796 32.500 -0.000 0.000 1.595 309 K HN 0.372 nan 8.250 nan 0.000 0.546 310 K N -0.740 119.637 120.400 -0.039 0.000 2.387 310 K HA 0.219 4.539 4.320 0.000 0.000 0.197 310 K C 1.326 177.919 176.600 -0.011 0.000 1.127 310 K CA 0.616 56.884 56.287 -0.031 0.000 0.950 310 K CB 0.736 33.203 32.500 -0.056 0.000 1.017 310 K HN 0.050 nan 8.250 nan 0.000 0.519 311 C N 0.361 119.653 119.300 -0.014 0.000 2.393 311 C HA 0.196 4.656 4.460 0.000 0.000 0.332 311 C C 0.567 175.569 174.990 0.020 0.000 1.423 311 C CA -0.172 58.835 59.018 -0.019 0.000 2.097 311 C CB 0.357 28.056 27.740 -0.068 0.000 2.274 311 C HN 0.411 nan 8.230 nan 0.000 0.570 312 S N 0.290 116.014 115.700 0.040 0.000 2.563 312 S HA 0.602 5.072 4.470 0.000 0.000 0.279 312 S C -0.920 173.731 174.600 0.084 0.000 1.155 312 S CA -0.204 58.042 58.200 0.077 0.000 0.928 312 S CB 1.316 64.554 63.200 0.064 0.000 1.107 312 S HN 0.673 nan 8.310 nan 0.000 0.462 313 S N 1.210 116.949 115.700 0.065 0.000 2.661 313 S HA 0.806 5.277 4.470 0.000 0.000 0.285 313 S C -0.948 173.722 174.600 0.117 0.000 1.138 313 S CA -0.872 57.331 58.200 0.005 0.000 0.855 313 S CB 1.618 64.711 63.200 -0.178 0.000 1.136 313 S HN 0.620 nan 8.310 nan 0.000 0.484 314 E N 0.315 120.545 120.200 0.050 0.000 2.869 314 E HA 0.452 4.802 4.350 0.000 0.000 0.207 314 E C -0.355 176.315 176.600 0.116 0.000 0.986 314 E CA -0.348 56.123 56.400 0.118 0.000 1.131 314 E CB 0.437 30.150 29.700 0.022 0.000 1.098 314 E HN 0.753 nan 8.360 nan 0.000 0.459 315 V N 0.439 120.429 119.914 0.127 0.000 4.868 315 V HA -0.323 3.798 4.120 0.000 0.000 0.274 315 V C 0.504 176.573 176.094 -0.043 0.000 0.450 315 V CA 1.297 63.664 62.300 0.112 0.000 0.773 315 V CB -2.126 29.914 31.823 0.362 0.000 0.704 315 V HN 0.480 nan 8.190 nan 0.000 1.326 316 E N -0.387 119.739 120.200 -0.123 0.000 2.442 316 E HA 0.414 4.764 4.350 0.000 0.000 0.260 316 E C 0.870 177.373 176.600 -0.162 0.000 1.148 316 E CA 0.607 56.909 56.400 -0.163 0.000 0.976 316 E CB 0.670 30.199 29.700 -0.285 0.000 0.967 316 E HN 0.606 nan 8.360 nan 0.000 0.454 317 A N 1.279 124.021 122.820 -0.131 0.000 1.687 317 A HA -0.036 4.284 4.320 0.000 0.000 0.158 317 A C 1.405 178.946 177.584 -0.072 0.000 1.516 317 A CA 0.251 52.220 52.037 -0.114 0.000 1.427 317 A CB -0.435 18.504 19.000 -0.103 0.000 1.263 317 A HN 0.581 nan 8.150 nan 0.000 0.837 318 K N 0.735 121.100 120.400 -0.059 0.000 2.293 318 K HA -0.170 4.151 4.320 0.000 0.000 0.204 318 K C 0.950 177.530 176.600 -0.032 0.000 1.045 318 K CA 1.943 58.207 56.287 -0.038 0.000 0.933 318 K CB -0.353 32.129 32.500 -0.030 0.000 0.736 318 K HN 0.440 nan 8.250 nan 0.000 0.463 319 N N 1.350 120.015 118.700 -0.058 0.000 2.368 319 N HA -0.017 4.723 4.740 0.000 0.000 0.178 319 N C 0.766 176.285 175.510 0.015 0.000 1.021 319 N CA 0.663 53.682 53.050 -0.052 0.000 0.875 319 N CB 0.070 38.459 38.487 -0.163 0.000 1.020 319 N HN 0.255 nan 8.380 nan 0.000 0.433 320 K N 0.988 121.393 120.400 0.009 0.000 2.665 320 K HA 0.129 4.449 4.320 0.000 0.000 0.196 320 K C 0.907 177.540 176.600 0.054 0.000 1.021 320 K CA 0.403 56.749 56.287 0.098 0.000 1.066 320 K CB 0.084 32.616 32.500 0.054 0.000 0.849 320 K HN 0.285 nan 8.250 nan 0.000 0.500 321 I N -1.856 118.733 120.570 0.033 0.000 4.866 321 I HA -0.048 4.122 4.170 0.000 0.000 0.325 321 I C 1.306 177.434 176.117 0.018 0.000 1.240 321 I CA 0.039 61.350 61.300 0.019 0.000 1.355 321 I CB 0.504 38.507 38.000 0.005 0.000 1.395 321 I HN 0.035 nan 8.210 nan 0.000 0.479 322 E N 1.400 121.616 120.200 0.027 0.000 2.276 322 E HA -0.024 4.327 4.350 0.000 0.000 0.193 322 E C 1.432 178.059 176.600 0.046 0.000 0.983 322 E CA 0.604 57.027 56.400 0.038 0.000 0.861 322 E CB 0.397 30.126 29.700 0.048 0.000 0.817 322 E HN 0.454 nan 8.360 nan 0.000 0.485 323 E N 0.957 121.196 120.200 0.066 0.000 2.038 323 E HA -0.031 4.319 4.350 0.000 0.000 0.190 323 E C 2.209 178.837 176.600 0.047 0.000 0.967 323 E CA 0.303 56.757 56.400 0.089 0.000 0.816 323 E CB -0.044 29.777 29.700 0.202 0.000 0.784 323 E HN 0.094 nan 8.360 nan 0.000 0.456 324 L N 0.956 122.207 121.223 0.047 0.000 2.051 324 L HA -0.199 4.141 4.340 0.000 0.000 0.214 324 L C 1.856 178.685 176.870 -0.069 0.000 1.076 324 L CA 1.098 55.929 54.840 -0.015 0.000 0.758 324 L CB -0.267 41.786 42.059 -0.009 0.000 0.890 324 L HN 0.153 nan 8.230 nan 0.000 0.433 325 L N -1.210 119.976 121.223 -0.062 0.000 2.912 325 L HA 0.245 4.585 4.340 0.000 0.000 0.240 325 L C 1.566 178.406 176.870 -0.050 0.000 1.262 325 L CA -0.497 54.275 54.840 -0.113 0.000 1.058 325 L CB -0.404 41.602 42.059 -0.087 0.000 1.383 325 L HN 0.090 nan 8.230 nan 0.000 0.512 326 A N 1.172 123.978 122.820 -0.025 0.000 2.582 326 A HA -0.133 4.188 4.320 0.000 0.000 0.183 326 A C 2.259 179.841 177.584 -0.004 0.000 1.414 326 A CA 1.419 53.457 52.037 0.003 0.000 0.708 326 A CB -0.916 18.091 19.000 0.013 0.000 1.020 326 A HN 0.438 nan 8.150 nan 0.000 0.517 327 S N -0.487 115.210 115.700 -0.005 0.000 2.469 327 S HA -0.124 4.346 4.470 0.000 0.000 0.238 327 S C 1.551 176.144 174.600 -0.012 0.000 0.998 327 S CA 1.324 59.522 58.200 -0.003 0.000 0.957 327 S CB -0.641 62.559 63.200 0.001 0.000 0.764 327 S HN 0.621 nan 8.310 nan 0.000 0.514 328 L N 0.489 121.687 121.223 -0.042 0.000 2.551 328 L HA 0.101 4.441 4.340 0.000 0.000 0.230 328 L C 1.530 178.355 176.870 -0.073 0.000 1.163 328 L CA 1.250 56.035 54.840 -0.091 0.000 0.826 328 L CB -0.491 41.431 42.059 -0.228 0.000 0.943 328 L HN 0.428 nan 8.230 nan 0.000 0.452 329 L N -2.087 119.125 121.223 -0.019 0.000 2.546 329 L HA 0.127 4.467 4.340 0.000 0.000 0.182 329 L C 1.775 178.650 176.870 0.007 0.000 1.167 329 L CA 0.158 55.015 54.840 0.030 0.000 0.845 329 L CB -0.750 41.341 42.059 0.053 0.000 1.134 329 L HN 0.006 nan 8.230 nan 0.000 0.500 330 N N 1.198 119.903 118.700 0.009 0.000 2.651 330 N HA -0.102 4.639 4.740 0.000 0.000 0.193 330 N C 0.415 175.921 175.510 -0.007 0.000 1.149 330 N CA 0.804 53.855 53.050 0.002 0.000 0.933 330 N CB 0.040 38.531 38.487 0.006 0.000 0.974 330 N HN 0.230 nan 8.380 nan 0.000 0.448 331 R N 0.156 120.650 120.500 -0.010 0.000 2.776 331 R HA 0.195 4.535 4.340 0.000 0.000 0.391 331 R C 0.553 176.838 176.300 -0.024 0.000 1.116 331 R CA -0.086 56.011 56.100 -0.004 0.000 1.056 331 R CB -0.079 30.231 30.300 0.016 0.000 1.369 331 R HN -0.025 nan 8.270 nan 0.000 0.590 332 V N -1.201 118.663 119.914 -0.082 0.000 3.485 332 V HA 0.029 4.150 4.120 0.000 0.000 0.280 332 V C 1.089 177.082 176.094 -0.169 0.000 1.495 332 V CA 0.543 62.711 62.300 -0.220 0.000 1.018 332 V CB 0.528 32.178 31.823 -0.288 0.000 0.818 332 V HN 0.374 nan 8.190 nan 0.000 0.436 333 C N 0.219 119.465 119.300 -0.089 0.000 2.563 333 C HA 0.035 4.496 4.460 0.000 0.000 0.268 333 C C 2.425 177.390 174.990 -0.042 0.000 1.365 333 C CA 0.560 59.538 59.018 -0.065 0.000 1.754 333 C CB -0.698 27.015 27.740 -0.044 0.000 1.932 333 C HN 0.628 nan 8.230 nan 0.000 0.536 334 Q N 1.770 121.552 119.800 -0.029 0.000 2.002 334 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 334 Q C 1.764 177.760 176.000 -0.007 0.000 0.988 334 Q CA 1.975 57.771 55.803 -0.011 0.000 0.843 334 Q CB -0.395 28.344 28.738 0.001 0.000 0.908 334 Q HN 0.774 nan 8.270 nan 0.000 0.420 335 D N -0.377 120.025 120.400 0.003 0.000 2.348 335 D HA -0.040 4.600 4.640 0.000 0.000 0.216 335 D C 0.729 177.030 176.300 0.002 0.000 0.970 335 D CA 0.948 54.957 54.000 0.015 0.000 0.889 335 D CB -0.277 40.569 40.800 0.076 0.000 0.912 335 D HN 0.345 nan 8.370 nan 0.000 0.524 336 G N 1.065 109.852 108.800 -0.021 0.000 2.370 336 G HA2 -0.294 3.666 3.960 0.000 0.000 0.295 336 G HA3 -0.294 3.666 3.960 0.000 0.000 0.295 336 G C -0.303 174.580 174.900 -0.028 0.000 1.045 336 G CA 0.049 45.132 45.100 -0.027 0.000 1.199 336 G HN 0.484 nan 8.290 nan 0.000 0.513 337 R N -0.515 119.950 120.500 -0.058 0.000 2.651 337 R HA 0.487 4.827 4.340 0.000 0.000 0.278 337 R C -0.089 176.130 176.300 -0.136 0.000 1.010 337 R CA -1.063 55.004 56.100 -0.056 0.000 0.896 337 R CB 1.880 32.185 30.300 0.007 0.000 1.211 337 R HN 0.449 nan 8.270 nan 0.000 0.456 338 K N 2.171 122.482 120.400 -0.148 0.000 2.213 338 K HA 0.491 4.811 4.320 0.000 0.000 0.270 338 K C -2.549 173.775 176.600 -0.459 0.000 1.002 338 K CA -1.798 54.316 56.287 -0.287 0.000 0.868 338 K CB 1.880 34.221 32.500 -0.265 0.000 1.093 338 K HN 0.184 nan 8.250 nan 0.000 0.454 339 P HA 0.142 nan 4.420 nan 0.000 0.278 339 P C -0.711 176.151 177.300 -0.731 0.000 1.258 339 P CA -0.399 62.394 63.100 -0.512 0.000 0.811 339 P CB 0.800 32.146 31.700 -0.590 0.000 1.063 340 H N -1.361 117.610 119.070 -0.166 0.000 3.124 340 H HA 0.302 4.858 4.556 0.000 0.000 0.250 340 H C -0.483 174.784 175.328 -0.102 0.000 1.184 340 H CA 0.060 56.033 56.048 -0.124 0.000 1.013 340 H CB 0.764 30.488 29.762 -0.063 0.000 1.891 340 H HN 0.357 nan 8.280 nan 0.000 0.687 341 T N 1.125 115.644 114.554 -0.059 0.000 3.159 341 T HA 0.317 4.667 4.350 0.000 0.000 0.343 341 T C -0.485 174.220 174.700 0.007 0.000 1.364 341 T CA -0.694 61.403 62.100 -0.005 0.000 1.102 341 T CB 2.443 71.342 68.868 0.052 0.000 1.263 341 T HN 0.085 nan 8.240 nan 0.000 0.477 342 V N 0.746 120.699 119.914 0.066 0.000 2.715 342 V HA 0.950 5.070 4.120 0.000 0.000 0.310 342 V C -0.431 175.752 176.094 0.148 0.000 1.054 342 V CA -1.034 61.376 62.300 0.183 0.000 0.928 342 V CB 1.965 33.906 31.823 0.197 0.000 1.007 342 V HN 0.974 nan 8.190 nan 0.000 0.437 343 R N 3.018 123.616 120.500 0.164 0.000 2.548 343 R HA 0.663 5.004 4.340 0.000 0.000 0.280 343 R C -2.346 174.011 176.300 0.096 0.000 1.061 343 R CA -0.761 55.406 56.100 0.111 0.000 0.915 343 R CB 2.078 32.436 30.300 0.097 0.000 1.210 343 R HN 0.870 nan 8.270 nan 0.000 0.442 344 L N 6.532 127.802 121.223 0.079 0.000 2.294 344 L HA 0.523 4.863 4.340 0.000 0.000 0.283 344 L C -1.065 175.828 176.870 0.037 0.000 1.015 344 L CA -0.310 54.572 54.840 0.070 0.000 0.831 344 L CB 1.217 43.337 42.059 0.103 0.000 1.217 344 L HN 0.593 nan 8.230 nan 0.000 0.420 345 I N 5.726 126.311 120.570 0.024 0.000 2.440 345 I HA 0.434 4.604 4.170 0.000 0.000 0.294 345 I C -0.418 175.688 176.117 -0.018 0.000 0.995 345 I CA -0.493 60.807 61.300 -0.001 0.000 1.306 345 I CB 1.222 39.221 38.000 -0.002 0.000 1.407 345 I HN 0.396 nan 8.210 nan 0.000 0.501 346 I N 5.468 126.011 120.570 -0.044 0.000 2.692 346 I HA 0.416 4.586 4.170 0.000 0.000 0.293 346 I C -0.356 175.729 176.117 -0.053 0.000 1.200 346 I CA -0.625 60.635 61.300 -0.066 0.000 1.036 346 I CB 1.945 39.853 38.000 -0.154 0.000 1.258 346 I HN 0.677 nan 8.210 nan 0.000 0.421 347 R N 5.191 125.670 120.500 -0.035 0.000 3.055 347 R HA 0.857 5.197 4.340 0.000 0.000 0.231 347 R C -0.764 175.543 176.300 0.012 0.000 1.443 347 R CA -0.879 55.216 56.100 -0.007 0.000 1.063 347 R CB 1.687 31.990 30.300 0.005 0.000 1.514 347 R HN 0.592 nan 8.270 nan 0.000 0.510 348 R N -1.785 118.745 120.500 0.049 0.000 2.766 348 R HA 0.248 4.588 4.340 0.000 0.000 0.270 348 R C -1.463 174.918 176.300 0.136 0.000 1.035 348 R CA -0.951 55.206 56.100 0.094 0.000 0.911 348 R CB 1.108 31.466 30.300 0.096 0.000 1.243 348 R HN 0.517 nan 8.270 nan 0.000 0.460 349 Y N 2.289 122.619 120.300 0.050 0.000 2.674 349 Y HA 0.105 4.655 4.550 0.000 0.000 0.354 349 Y C 0.041 175.972 175.900 0.051 0.000 1.089 349 Y CA 0.224 58.353 58.100 0.048 0.000 1.444 349 Y CB -0.050 38.438 38.460 0.047 0.000 1.187 349 Y HN 0.625 nan 8.280 nan 0.000 0.523 350 S N 2.588 118.353 115.700 0.107 0.000 3.012 350 S HA 0.867 5.337 4.470 0.000 0.000 0.254 350 S C 0.043 174.671 174.600 0.048 0.000 1.030 350 S CA -0.062 58.226 58.200 0.147 0.000 1.053 350 S CB 0.919 64.222 63.200 0.171 0.000 1.286 350 S HN 0.618 nan 8.310 nan 0.000 0.633 351 S N -1.217 114.493 115.700 0.016 0.000 2.998 351 S HA 0.719 5.189 4.470 0.000 0.000 0.323 351 S C 0.327 174.796 174.600 -0.219 0.000 1.141 351 S CA 0.510 58.669 58.200 -0.068 0.000 0.873 351 S CB 0.476 63.676 63.200 0.001 0.000 1.315 351 S HN 1.131 nan 8.310 nan 0.000 0.637 352 E N 0.804 120.879 120.200 -0.208 0.000 3.989 352 E HA -0.323 4.027 4.350 0.000 0.000 0.213 352 E C 0.423 176.845 176.600 -0.296 0.000 1.243 352 E CA 2.657 58.909 56.400 -0.247 0.000 2.156 352 E CB -1.261 28.111 29.700 -0.547 0.000 1.852 352 E HN 0.701 nan 8.360 nan 0.000 0.298 353 K N -2.264 117.824 120.400 -0.520 0.000 3.157 353 K HA 0.336 4.656 4.320 0.000 0.000 0.309 353 K C -0.086 176.143 176.600 -0.619 0.000 1.183 353 K CA 0.461 56.303 56.287 -0.741 0.000 1.198 353 K CB -0.097 31.654 32.500 -1.248 0.000 3.317 353 K HN 0.331 nan 8.250 nan 0.000 1.071 354 H N 0.801 119.710 119.070 -0.267 0.000 2.539 354 H HA 0.224 4.781 4.556 0.000 0.000 0.293 354 H C -0.712 174.653 175.328 0.062 0.000 1.156 354 H CA -0.329 55.651 56.048 -0.112 0.000 1.012 354 H CB -0.687 29.004 29.762 -0.118 0.000 1.600 354 H HN 0.274 nan 8.280 nan 0.000 0.538 355 Y N 1.160 121.456 120.300 -0.007 0.000 2.828 355 Y HA 0.132 4.682 4.550 0.000 0.000 0.359 355 Y C 0.893 176.803 175.900 0.016 0.000 1.258 355 Y CA -0.217 57.890 58.100 0.012 0.000 1.652 355 Y CB 0.329 38.797 38.460 0.012 0.000 1.232 355 Y HN 0.425 nan 8.280 nan 0.000 0.513 356 G N 4.979 113.857 108.800 0.131 0.000 2.902 356 G HA2 0.220 4.181 3.960 0.000 0.000 0.293 356 G HA3 0.220 4.181 3.960 0.000 0.000 0.293 356 G C -1.410 173.499 174.900 0.015 0.000 3.296 356 G CA -0.942 44.191 45.100 0.055 0.000 0.614 356 G HN 0.373 nan 8.290 nan 0.000 0.354 357 R N 1.809 122.301 120.500 -0.014 0.000 2.507 357 R HA 0.453 4.793 4.340 0.000 0.000 0.298 357 R C -0.972 175.309 176.300 -0.031 0.000 1.087 357 R CA -0.515 55.572 56.100 -0.022 0.000 0.917 357 R CB 1.875 32.161 30.300 -0.023 0.000 1.173 357 R HN 0.638 nan 8.270 nan 0.000 0.472 358 E N 1.325 121.505 120.200 -0.033 0.000 2.649 358 E HA 0.236 4.586 4.350 0.000 0.000 0.310 358 E C -0.729 175.847 176.600 -0.040 0.000 1.036 358 E CA -0.160 56.215 56.400 -0.041 0.000 0.772 358 E CB 1.680 31.346 29.700 -0.057 0.000 1.513 358 E HN 0.364 nan 8.360 nan 0.000 0.384 359 S N 1.675 117.363 115.700 -0.021 0.000 2.590 359 S HA 0.583 5.053 4.470 0.000 0.000 0.282 359 S C -0.126 174.474 174.600 0.001 0.000 1.136 359 S CA -0.826 57.371 58.200 -0.005 0.000 1.030 359 S CB 0.831 64.038 63.200 0.011 0.000 1.195 359 S HN 0.317 nan 8.310 nan 0.000 0.506 360 R N 1.621 122.135 120.500 0.023 0.000 3.072 360 R HA 0.144 4.484 4.340 0.000 0.000 0.293 360 R C -1.578 174.754 176.300 0.052 0.000 1.210 360 R CA -0.200 55.920 56.100 0.033 0.000 1.121 360 R CB 1.072 31.393 30.300 0.036 0.000 1.286 360 R HN 0.907 nan 8.270 nan 0.000 0.393 361 Q N 1.203 121.032 119.800 0.049 0.000 2.297 361 Q HA 0.856 5.196 4.340 0.000 0.000 0.268 361 Q C -0.643 175.388 176.000 0.053 0.000 1.045 361 Q CA -0.709 55.129 55.803 0.059 0.000 0.861 361 Q CB 2.521 31.293 28.738 0.057 0.000 1.344 361 Q HN 0.511 nan 8.270 nan 0.000 0.452 362 C N 0.352 119.685 119.300 0.055 0.000 3.321 362 C HA 0.572 5.032 4.460 0.000 0.000 0.329 362 C C -2.563 172.449 174.990 0.036 0.000 1.394 362 C CA -1.027 58.017 59.018 0.044 0.000 1.291 362 C CB 2.305 30.073 27.740 0.046 0.000 1.606 362 C HN 0.804 nan 8.230 nan 0.000 0.463 363 P HA 0.544 nan 4.420 nan 0.000 0.275 363 P C -1.159 176.146 177.300 0.009 0.000 1.270 363 P CA -0.125 62.991 63.100 0.025 0.000 0.791 363 P CB 0.355 32.072 31.700 0.027 0.000 1.089 364 I N -0.374 120.200 120.570 0.007 0.000 2.603 364 I HA 0.240 4.410 4.170 0.000 0.000 0.276 364 I C -2.477 173.634 176.117 -0.009 0.000 1.133 364 I CA -2.253 59.025 61.300 -0.037 0.000 1.070 364 I CB 1.579 39.499 38.000 -0.134 0.000 1.215 364 I HN 0.101 nan 8.210 nan 0.000 0.487 365 P HA -0.074 nan 4.420 nan 0.000 0.267 365 P C 0.430 177.678 177.300 -0.087 0.000 1.175 365 P CA 0.501 63.607 63.100 0.010 0.000 0.763 365 P CB 0.627 32.321 31.700 -0.009 0.000 0.795 366 S N 2.891 118.606 115.700 0.026 0.000 3.164 366 S HA 0.143 4.613 4.470 0.000 0.000 0.198 366 S C 1.037 175.492 174.600 -0.242 0.000 1.108 366 S CA 0.403 58.618 58.200 0.025 0.000 1.501 366 S CB -0.841 62.474 63.200 0.192 0.000 0.788 366 S HN 0.747 nan 8.310 nan 0.000 0.552 367 H N 1.322 120.398 119.070 0.010 0.000 1.452 367 H HA -0.276 4.280 4.556 0.000 0.000 0.090 367 H C 1.802 177.131 175.328 0.000 0.000 0.967 367 H CA 2.171 58.222 56.048 0.004 0.000 1.901 367 H CB -2.351 27.413 29.762 0.003 0.000 2.257 367 H HN 1.046 nan 8.280 nan 0.000 0.961 368 V N -0.674 119.197 119.914 -0.071 0.000 2.380 368 V HA -0.225 3.895 4.120 0.000 0.000 0.251 368 V C 3.009 178.996 176.094 -0.178 0.000 1.063 368 V CA 2.803 65.051 62.300 -0.087 0.000 1.055 368 V CB -1.264 30.557 31.823 -0.003 0.000 0.657 368 V HN 0.501 nan 8.190 nan 0.000 0.455 369 I N 0.488 120.843 120.570 -0.359 0.000 2.142 369 I HA -0.176 3.994 4.170 0.000 0.000 0.240 369 I C 2.287 178.301 176.117 -0.173 0.000 1.078 369 I CA 1.546 62.697 61.300 -0.249 0.000 1.343 369 I CB -0.733 37.093 38.000 -0.291 0.000 1.046 369 I HN 0.384 nan 8.210 nan 0.000 0.405 370 Q N 2.320 122.015 119.800 -0.175 0.000 2.823 370 Q HA 0.071 4.411 4.340 0.000 0.000 0.370 370 Q C 0.283 176.240 176.000 -0.072 0.000 1.110 370 Q CA -0.438 55.295 55.803 -0.117 0.000 0.990 370 Q CB 0.244 28.925 28.738 -0.095 0.000 1.383 370 Q HN 0.331 nan 8.270 nan 0.000 0.430 371 K N 0.071 120.433 120.400 -0.064 0.000 2.476 371 K HA 0.006 4.326 4.320 0.000 0.000 0.263 371 K C 0.386 176.970 176.600 -0.026 0.000 1.086 371 K CA -0.156 56.112 56.287 -0.031 0.000 0.880 371 K CB 0.336 32.822 32.500 -0.022 0.000 1.128 371 K HN 0.247 nan 8.250 nan 0.000 0.497 372 L N -1.701 119.514 121.223 -0.014 0.000 3.616 372 L HA 0.299 4.639 4.340 0.000 0.000 0.363 372 L C -0.088 176.778 176.870 -0.007 0.000 1.344 372 L CA 0.500 55.333 54.840 -0.013 0.000 0.997 372 L CB 0.711 42.764 42.059 -0.009 0.000 1.365 372 L HN 0.931 nan 8.230 nan 0.000 0.607 373 G N -1.560 107.238 108.800 -0.003 0.000 3.356 373 G HA2 0.349 4.309 3.960 0.000 0.000 0.178 373 G HA3 0.349 4.309 3.960 0.000 0.000 0.178 373 G C 0.307 175.209 174.900 0.003 0.000 1.130 373 G CA 0.732 45.833 45.100 0.001 0.000 0.800 373 G HN -0.074 nan 8.290 nan 0.000 0.669 374 T N 0.523 115.081 114.554 0.007 0.000 2.983 374 T HA 0.174 4.524 4.350 0.000 0.000 0.250 374 T C 1.661 176.375 174.700 0.023 0.000 1.037 374 T CA 0.797 62.903 62.100 0.010 0.000 1.142 374 T CB -0.230 68.641 68.868 0.006 0.000 0.876 374 T HN 0.590 nan 8.240 nan 0.000 0.455 375 G N 2.183 110.999 108.800 0.026 0.000 2.789 375 G HA2 0.117 4.077 3.960 0.000 0.000 0.281 375 G HA3 0.117 4.077 3.960 0.000 0.000 0.281 375 G C 0.268 175.195 174.900 0.044 0.000 0.708 375 G CA -0.312 44.814 45.100 0.044 0.000 2.067 375 G HN 0.335 nan 8.290 nan 0.000 0.554 376 N N 0.407 119.147 118.700 0.067 0.000 2.348 376 N HA -0.006 4.734 4.740 0.000 0.000 0.183 376 N C 1.288 176.859 175.510 0.101 0.000 1.094 376 N CA -0.321 52.764 53.050 0.058 0.000 0.885 376 N CB 0.004 38.520 38.487 0.048 0.000 1.065 376 N HN 0.491 nan 8.380 nan 0.000 0.472 377 Y N 2.819 123.115 120.300 -0.007 0.000 2.403 377 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 377 Y C 1.673 177.572 175.900 -0.002 0.000 1.143 377 Y CA 1.218 59.317 58.100 -0.002 0.000 1.257 377 Y CB -0.297 38.161 38.460 -0.002 0.000 0.984 377 Y HN 0.203 nan 8.280 nan 0.000 0.550 378 D N -1.123 119.278 120.400 0.002 0.000 2.265 378 D HA -0.179 4.461 4.640 0.000 0.000 0.208 378 D C 2.091 178.321 176.300 -0.116 0.000 0.977 378 D CA 1.266 55.223 54.000 -0.072 0.000 0.871 378 D CB -0.817 39.971 40.800 -0.019 0.000 0.925 378 D HN 0.375 nan 8.370 nan 0.000 0.485 379 V N -0.051 119.806 119.914 -0.095 0.000 3.041 379 V HA -0.118 4.003 4.120 0.000 0.000 0.260 379 V C 2.376 178.411 176.094 -0.099 0.000 1.105 379 V CA 0.898 63.151 62.300 -0.080 0.000 1.125 379 V CB -0.355 31.443 31.823 -0.041 0.000 0.730 379 V HN 0.020 nan 8.190 nan 0.000 0.479 380 M N 0.437 119.921 119.600 -0.193 0.000 2.115 380 M HA -0.193 4.287 4.480 0.000 0.000 0.258 380 M C 2.151 178.345 176.300 -0.176 0.000 1.071 380 M CA 3.024 58.185 55.300 -0.232 0.000 1.100 380 M CB -1.053 31.215 32.600 -0.554 0.000 1.292 380 M HN 0.398 nan 8.290 nan 0.000 0.415 381 T N 0.690 115.114 114.554 -0.216 0.000 2.607 381 T HA -0.122 4.228 4.350 0.000 0.000 0.267 381 T C -0.654 174.004 174.700 -0.069 0.000 1.049 381 T CA 2.138 64.161 62.100 -0.129 0.000 1.162 381 T CB -1.662 67.134 68.868 -0.119 0.000 0.863 381 T HN 0.308 nan 8.240 nan 0.000 0.424 382 P HA -0.098 nan 4.420 nan 0.000 0.216 382 P C 1.674 178.970 177.300 -0.007 0.000 1.157 382 P CA 1.192 64.275 63.100 -0.029 0.000 0.880 382 P CB -0.153 31.526 31.700 -0.036 0.000 0.791 383 M N -1.384 118.214 119.600 -0.002 0.000 2.213 383 M HA -0.105 4.375 4.480 0.000 0.000 0.263 383 M C 1.976 178.292 176.300 0.026 0.000 1.062 383 M CA 1.457 56.777 55.300 0.034 0.000 1.105 383 M CB -1.595 31.040 32.600 0.059 0.000 1.385 383 M HN -0.144 nan 8.290 nan 0.000 0.417 384 V N 1.937 121.850 119.914 -0.001 0.000 2.214 384 V HA -0.314 3.806 4.120 0.000 0.000 0.245 384 V C 2.323 178.423 176.094 0.011 0.000 1.047 384 V CA 2.365 64.664 62.300 -0.003 0.000 0.998 384 V CB -1.275 30.534 31.823 -0.024 0.000 0.633 384 V HN 0.481 nan 8.190 nan 0.000 0.446 385 D N 1.326 121.731 120.400 0.009 0.000 2.149 385 D HA -0.262 4.379 4.640 0.000 0.000 0.194 385 D C 2.042 178.365 176.300 0.038 0.000 1.001 385 D CA 2.437 56.449 54.000 0.020 0.000 0.849 385 D CB -0.599 40.209 40.800 0.015 0.000 0.939 385 D HN 0.628 nan 8.370 nan 0.000 0.449 386 I N -0.946 119.648 120.570 0.041 0.000 2.090 386 I HA -0.251 3.919 4.170 0.000 0.000 0.236 386 I C 2.518 178.682 176.117 0.078 0.000 1.064 386 I CA 0.880 62.214 61.300 0.056 0.000 1.324 386 I CB -0.773 37.261 38.000 0.055 0.000 1.044 386 I HN -0.134 nan 8.210 nan 0.000 0.399 387 L N 0.575 121.847 121.223 0.082 0.000 2.043 387 L HA -0.121 4.219 4.340 0.000 0.000 0.212 387 L C 2.031 178.980 176.870 0.131 0.000 1.075 387 L CA 1.755 56.661 54.840 0.110 0.000 0.752 387 L CB -0.783 41.329 42.059 0.089 0.000 0.891 387 L HN 0.389 nan 8.230 nan 0.000 0.432 388 M N -0.345 119.302 119.600 0.079 0.000 3.376 388 M HA 0.076 4.557 4.480 0.000 0.000 0.218 388 M C 1.131 177.489 176.300 0.097 0.000 1.295 388 M CA 0.572 55.913 55.300 0.068 0.000 1.386 388 M CB -0.468 32.141 32.600 0.015 0.000 1.205 388 M HN 0.209 nan 8.290 nan 0.000 0.496 389 K N 0.171 120.651 120.400 0.134 0.000 2.765 389 K HA 0.197 4.518 4.320 0.000 0.000 0.168 389 K C 1.107 177.784 176.600 0.128 0.000 1.849 389 K CA 0.345 56.701 56.287 0.115 0.000 1.350 389 K CB 0.164 32.710 32.500 0.077 0.000 2.021 389 K HN 0.396 nan 8.250 nan 0.000 0.603 390 L N 1.074 122.377 121.223 0.134 0.000 2.478 390 L HA 0.073 4.413 4.340 0.000 0.000 0.223 390 L C 2.027 178.975 176.870 0.131 0.000 1.140 390 L CA 0.643 55.548 54.840 0.109 0.000 0.842 390 L CB -0.235 41.880 42.059 0.093 0.000 0.953 390 L HN 0.060 nan 8.230 nan 0.000 0.452 391 F N 0.659 120.640 119.950 0.051 0.000 2.220 391 F HA 0.037 4.564 4.527 0.000 0.000 0.290 391 F C 2.433 178.289 175.800 0.092 0.000 1.080 391 F CA 0.855 58.892 58.000 0.061 0.000 1.318 391 F CB 0.019 39.052 39.000 0.054 0.000 1.063 391 F HN -0.200 nan 8.300 nan 0.000 0.498 392 R N 0.133 120.888 120.500 0.425 0.000 2.357 392 R HA -0.098 4.242 4.340 0.000 0.000 0.202 392 R C 0.700 177.097 176.300 0.162 0.000 1.047 392 R CA 0.886 57.174 56.100 0.313 0.000 1.034 392 R CB -0.639 29.797 30.300 0.225 0.000 0.875 392 R HN 0.263 nan 8.270 nan 0.000 0.473 393 N N -0.013 118.752 118.700 0.109 0.000 2.187 393 N HA 0.022 4.762 4.740 0.000 0.000 0.212 393 N C -0.361 175.154 175.510 0.009 0.000 1.152 393 N CA -0.118 52.965 53.050 0.054 0.000 0.872 393 N CB 0.451 38.968 38.487 0.050 0.000 1.025 393 N HN -0.084 nan 8.380 nan 0.000 0.514 394 M N 1.359 120.937 119.600 -0.037 0.000 2.923 394 M HA 0.235 4.715 4.480 0.000 0.000 0.311 394 M C 0.256 176.516 176.300 -0.066 0.000 1.376 394 M CA -0.344 54.888 55.300 -0.114 0.000 1.468 394 M CB -0.283 32.121 32.600 -0.326 0.000 1.151 394 M HN -0.031 nan 8.290 nan 0.000 0.517 395 V N 3.908 123.808 119.914 -0.022 0.000 5.257 395 V HA -0.268 3.852 4.120 0.000 0.000 0.265 395 V C 0.279 176.390 176.094 0.028 0.000 0.646 395 V CA 1.098 63.399 62.300 0.001 0.000 0.650 395 V CB -1.334 30.486 31.823 -0.005 0.000 0.424 395 V HN 0.952 nan 8.190 nan 0.000 0.862 396 N N 1.129 119.857 118.700 0.047 0.000 2.744 396 N HA 0.172 4.912 4.740 0.000 0.000 0.290 396 N C 0.405 175.943 175.510 0.046 0.000 1.206 396 N CA 1.071 54.168 53.050 0.079 0.000 1.119 396 N CB 1.182 39.730 38.487 0.102 0.000 1.449 396 N HN 0.684 nan 8.380 nan 0.000 0.514 397 V N 1.871 121.811 119.914 0.042 0.000 3.079 397 V HA 0.170 4.290 4.120 0.000 0.000 0.231 397 V C -1.093 175.017 176.094 0.026 0.000 1.692 397 V CA 0.262 62.577 62.300 0.024 0.000 1.037 397 V CB 0.109 31.942 31.823 0.018 0.000 1.015 397 V HN 0.251 nan 8.190 nan 0.000 0.431 398 K N 1.363 121.785 120.400 0.036 0.000 2.656 398 K HA 0.600 4.920 4.320 0.000 0.000 0.241 398 K C -0.188 176.444 176.600 0.054 0.000 0.967 398 K CA -0.474 55.835 56.287 0.036 0.000 0.946 398 K CB 1.103 33.619 32.500 0.027 0.000 1.164 398 K HN 0.455 nan 8.250 nan 0.000 0.459 399 M N 1.539 121.181 119.600 0.069 0.000 2.461 399 M HA -0.184 4.296 4.480 0.000 0.000 0.203 399 M C -1.584 174.789 176.300 0.123 0.000 0.428 399 M CA 0.516 55.873 55.300 0.095 0.000 0.509 399 M CB -1.019 31.627 32.600 0.076 0.000 1.851 399 M HN 0.253 nan 8.290 nan 0.000 0.834 400 P HA 0.086 nan 4.420 nan 0.000 0.245 400 P C 0.275 177.720 177.300 0.242 0.000 1.199 400 P CA 0.769 63.952 63.100 0.139 0.000 0.807 400 P CB 0.302 32.075 31.700 0.122 0.000 1.002 401 F N 0.521 120.557 119.950 0.143 0.000 2.403 401 F HA 0.372 4.899 4.527 0.000 0.000 0.326 401 F C 0.769 176.751 175.800 0.304 0.000 1.081 401 F CA -0.336 57.828 58.000 0.273 0.000 1.041 401 F CB -0.061 39.114 39.000 0.293 0.000 1.234 401 F HN -0.073 nan 8.300 nan 0.000 0.503 402 H N 3.347 122.476 119.070 0.098 0.000 2.099 402 H HA -0.135 4.421 4.556 0.000 0.000 0.310 402 H C -0.604 174.795 175.328 0.118 0.000 0.858 402 H CA 0.760 56.867 56.048 0.099 0.000 1.024 402 H CB -1.043 28.814 29.762 0.158 0.000 1.578 402 H HN 0.466 nan 8.280 nan 0.000 0.302 403 L N 1.683 122.999 121.223 0.154 0.000 2.742 403 L HA 0.114 4.454 4.340 0.000 0.000 0.317 403 L C -0.101 176.834 176.870 0.108 0.000 1.306 403 L CA -0.180 54.767 54.840 0.179 0.000 0.692 403 L CB 0.597 42.780 42.059 0.207 0.000 1.065 403 L HN 0.588 nan 8.230 nan 0.000 0.538 404 T N 1.677 116.264 114.554 0.054 0.000 0.690 404 T HA -0.121 4.230 4.350 0.000 0.000 0.758 404 T C -0.243 174.453 174.700 -0.007 0.000 0.990 404 T CA 1.443 63.549 62.100 0.009 0.000 3.999 404 T CB -0.552 68.319 68.868 0.005 0.000 2.259 404 T HN 0.605 nan 8.240 nan 0.000 0.391 405 L N 0.782 121.989 121.223 -0.028 0.000 2.656 405 L HA 0.900 5.240 4.340 0.000 0.000 0.266 405 L C -0.934 175.918 176.870 -0.031 0.000 0.859 405 L CA -1.709 53.115 54.840 -0.027 0.000 1.131 405 L CB 0.422 42.469 42.059 -0.019 0.000 1.627 405 L HN 0.859 nan 8.230 nan 0.000 0.351 406 L N 1.211 122.437 121.223 0.004 0.000 2.445 406 L HA 0.155 4.496 4.340 0.000 0.000 0.598 406 L C -0.743 176.113 176.870 -0.023 0.000 1.000 406 L CA 1.580 56.425 54.840 0.009 0.000 1.297 406 L CB -0.987 41.053 42.059 -0.031 0.000 1.925 406 L HN 1.156 nan 8.230 nan 0.000 0.950 407 S N 3.456 119.157 115.700 0.002 0.000 2.561 407 S HA 0.745 5.215 4.470 0.000 0.000 0.292 407 S C -0.921 173.687 174.600 0.014 0.000 1.107 407 S CA -0.048 58.146 58.200 -0.010 0.000 0.969 407 S CB 0.949 64.138 63.200 -0.018 0.000 1.150 407 S HN 0.832 nan 8.310 nan 0.000 0.451 408 V N 3.667 123.583 119.914 0.004 0.000 2.769 408 V HA 0.795 4.915 4.120 0.000 0.000 0.312 408 V C 0.350 176.457 176.094 0.021 0.000 1.058 408 V CA -0.675 61.636 62.300 0.019 0.000 0.952 408 V CB 1.624 33.440 31.823 -0.011 0.000 1.019 408 V HN 1.023 nan 8.190 nan 0.000 0.445 409 C N 3.190 122.544 119.300 0.089 0.000 2.971 409 C HA 0.708 5.168 4.460 0.000 0.000 0.310 409 C C -0.783 174.440 174.990 0.388 0.000 1.285 409 C CA -0.590 58.522 59.018 0.157 0.000 1.593 409 C CB 1.443 29.270 27.740 0.144 0.000 2.076 409 C HN 0.871 nan 8.230 nan 0.000 0.472 410 F N 3.546 123.568 119.950 0.121 0.000 2.584 410 F HA 0.334 4.861 4.527 0.000 0.000 0.328 410 F C 0.602 176.495 175.800 0.154 0.000 1.407 410 F CA -0.676 57.394 58.000 0.116 0.000 1.145 410 F CB 0.687 39.755 39.000 0.114 0.000 1.440 410 F HN 0.749 nan 8.300 nan 0.000 0.580 411 C N 2.238 121.689 119.300 0.251 0.000 2.396 411 C HA 0.421 4.881 4.460 0.000 0.000 0.359 411 C C 0.149 175.213 174.990 0.124 0.000 1.307 411 C CA -0.072 59.055 59.018 0.181 0.000 2.392 411 C CB 0.431 28.253 27.740 0.137 0.000 2.245 411 C HN 0.823 nan 8.230 nan 0.000 0.615 412 N N 1.573 120.346 118.700 0.122 0.000 2.469 412 N HA -0.147 4.593 4.740 0.000 0.000 0.283 412 N C -1.761 173.825 175.510 0.128 0.000 1.326 412 N CA 0.572 53.694 53.050 0.120 0.000 0.646 412 N CB -0.991 37.566 38.487 0.117 0.000 0.894 412 N HN 0.512 nan 8.380 nan 0.000 0.533 413 L N 1.531 122.834 121.223 0.133 0.000 2.388 413 L HA 0.623 4.963 4.340 0.000 0.000 0.264 413 L C 0.376 177.322 176.870 0.127 0.000 0.998 413 L CA -0.247 54.656 54.840 0.105 0.000 0.817 413 L CB 2.096 44.226 42.059 0.118 0.000 1.338 413 L HN 0.270 nan 8.230 nan 0.000 0.414 414 K N 0.000 120.475 120.400 0.125 0.000 2.780 414 K HA 0.000 4.320 4.320 0.000 0.000 0.191 414 K CA 0.000 56.353 56.287 0.110 0.000 0.838 414 K CB 0.000 32.575 32.500 0.126 0.000 1.064 414 K HN 0.000 nan 8.250 nan 0.000 0.543