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 3gro_1_B DATA FIRST_RESID 31 DATA SEQUENCE APLPLVIWHG XGDSCCNPLS XGAIKKXVEK KIPGIYVLSL EIGKTLXEDV DATA SEQUENCE ENSFFLNVNS QVTTVcQALA KDPKLQQGYN AXGFSQGGQF LRAVAQRcPS DATA SEQUENCE PPXINLISVG GQHQGVFGLP RcPGESSHIc DFIRKTLNAG AYSKVVQERL DATA SEQUENCE VQAEYWHDPI KEDVYRNHSI FLADINQERG INESYKKNLX ALKKFVXVKF DATA SEQUENCE LNDSIVDPVD SEWFGFYRSG QAKETIPLQE TSLYTQDRLG LKEXDNAGQL DATA SEQUENCE VFLATEGDHL QLSEEWFYAH IIPFL 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.607 177.584 0.039 0.000 1.274 31 A CA 0.000 52.055 52.037 0.031 0.000 0.836 31 A CB 0.000 19.015 19.000 0.024 0.000 0.831 32 P HA 0.593 nan 4.420 nan 0.000 0.282 32 P C -0.114 177.234 177.300 0.079 0.000 1.249 32 P CA -0.423 62.711 63.100 0.056 0.000 0.806 32 P CB 0.727 32.462 31.700 0.058 0.000 0.984 33 L N 3.690 124.961 121.223 0.080 0.000 2.490 33 L HA 0.157 4.488 4.340 -0.014 0.000 0.274 33 L C -1.627 175.330 176.870 0.145 0.000 1.201 33 L CA -1.480 53.424 54.840 0.107 0.000 0.869 33 L CB -0.086 42.028 42.059 0.092 0.000 1.123 33 L HN 0.359 nan 8.230 nan 0.000 0.484 34 P HA 0.177 nan 4.420 nan 0.000 0.276 34 P C -1.050 176.381 177.300 0.218 0.000 1.244 34 P CA -0.575 62.668 63.100 0.239 0.000 0.801 34 P CB 1.447 33.367 31.700 0.367 0.000 1.006 35 L N 2.448 123.763 121.223 0.154 0.000 2.341 35 L HA 0.414 4.746 4.340 -0.014 0.000 0.278 35 L C -0.985 175.949 176.870 0.107 0.000 1.005 35 L CA -0.693 54.241 54.840 0.157 0.000 0.818 35 L CB 1.747 43.891 42.059 0.142 0.000 1.259 35 L HN 0.046 nan 8.230 nan 0.000 0.418 36 V N 6.682 126.706 119.914 0.183 0.000 2.370 36 V HA 0.475 4.587 4.120 -0.014 0.000 0.283 36 V C 0.142 176.349 176.094 0.187 0.000 1.023 36 V CA -0.376 61.996 62.300 0.121 0.000 0.857 36 V CB 1.366 33.250 31.823 0.101 0.000 0.985 36 V HN 0.611 nan 8.190 nan 0.000 0.443 37 I N 4.327 124.993 120.570 0.160 0.000 2.412 37 I HA 0.410 4.572 4.170 -0.014 0.000 0.296 37 I C -0.950 175.342 176.117 0.290 0.000 0.987 37 I CA -0.390 61.074 61.300 0.272 0.000 1.180 37 I CB 1.822 39.982 38.000 0.266 0.000 1.340 37 I HN 0.586 nan 8.210 nan 0.000 0.455 38 W N 7.268 128.681 121.300 0.189 0.000 2.424 38 W HA 0.334 4.984 4.660 -0.017 0.000 0.318 38 W C -0.074 176.523 176.519 0.130 0.000 1.016 38 W CA -1.007 56.393 57.345 0.093 0.000 1.268 38 W CB 0.825 30.337 29.460 0.087 0.000 1.297 38 W HN 0.646 nan 8.180 nan 0.000 0.428 39 H N 2.552 121.958 119.070 0.560 0.000 2.767 39 H HA 0.557 5.104 4.556 -0.015 0.000 0.380 39 H C 0.648 176.144 175.328 0.279 0.000 1.409 39 H CA 0.333 56.574 56.048 0.323 0.000 1.463 39 H CB 0.314 30.174 29.762 0.163 0.000 1.514 39 H HN 0.356 nan 8.280 nan 0.000 0.619 43 D N 0.337 120.703 120.400 -0.057 0.000 2.592 43 D HA 0.765 5.397 4.640 -0.014 0.000 0.263 43 D C 0.354 176.341 176.300 -0.521 0.000 1.132 43 D CA 0.218 54.125 54.000 -0.156 0.000 0.996 43 D CB 2.116 42.872 40.800 -0.073 0.000 1.442 43 D HN 0.255 nan 8.370 nan 0.000 0.486 44 S N -1.217 114.157 115.700 -0.542 0.000 2.810 44 S HA 0.327 4.788 4.470 -0.014 0.000 0.315 44 S C 1.588 175.929 174.600 -0.433 0.000 1.138 44 S CA -0.043 57.755 58.200 -0.670 0.000 0.889 44 S CB 0.511 63.562 63.200 -0.250 0.000 1.236 44 S HN 0.794 nan 8.310 nan 0.000 0.548 45 C N -0.935 118.293 119.300 -0.119 0.000 2.432 45 C HA 0.249 4.701 4.460 -0.014 0.000 0.280 45 C C 1.410 176.390 174.990 -0.016 0.000 1.353 45 C CA 0.264 59.314 59.018 0.053 0.000 1.766 45 C CB -2.055 25.715 27.740 0.050 0.000 1.924 45 C HN 0.736 nan 8.230 nan 0.000 0.509 46 C N 1.245 120.512 119.300 -0.056 0.000 3.304 46 C HA 0.334 4.786 4.460 -0.014 0.000 0.264 46 C C 0.111 175.069 174.990 -0.054 0.000 2.233 46 C CA -0.782 58.209 59.018 -0.045 0.000 1.661 46 C CB -1.911 25.810 27.740 -0.031 0.000 3.383 46 C HN 0.687 nan 8.230 nan 0.000 0.427 47 N N 2.398 121.056 118.700 -0.072 0.000 2.430 47 N HA 0.178 4.910 4.740 -0.014 0.000 0.265 47 N C -1.498 173.973 175.510 -0.064 0.000 1.100 47 N CA -1.392 51.618 53.050 -0.065 0.000 0.961 47 N CB 1.695 40.136 38.487 -0.076 0.000 1.075 47 N HN 0.083 nan 8.380 nan 0.000 0.478 48 P HA -0.133 nan 4.420 nan 0.000 0.217 48 P C 1.159 178.426 177.300 -0.053 0.000 1.151 48 P CA 1.298 64.371 63.100 -0.044 0.000 0.849 48 P CB 0.282 31.963 31.700 -0.031 0.000 0.787 49 L N -2.437 118.753 121.223 -0.055 0.000 2.552 49 L HA 0.060 4.391 4.340 -0.014 0.000 0.227 49 L C 1.379 178.197 176.870 -0.088 0.000 1.146 49 L CA 0.326 55.129 54.840 -0.060 0.000 0.858 49 L CB -0.288 41.743 42.059 -0.048 0.000 0.969 49 L HN 0.008 nan 8.230 nan 0.000 0.451 53 A N 1.237 124.007 122.820 -0.083 0.000 1.930 53 A HA 0.220 4.532 4.320 -0.014 0.000 0.217 53 A C 2.268 179.796 177.584 -0.093 0.000 1.175 53 A CA 1.631 53.620 52.037 -0.080 0.000 0.627 53 A CB -0.367 18.576 19.000 -0.094 0.000 0.815 53 A HN 0.297 nan 8.150 nan 0.000 0.443 54 I N 0.105 120.596 120.570 -0.133 0.000 2.179 54 I HA -0.224 3.937 4.170 -0.014 0.000 0.242 54 I C 2.381 178.504 176.117 0.009 0.000 1.088 54 I CA 1.988 63.220 61.300 -0.113 0.000 1.357 54 I CB -1.173 36.756 38.000 -0.119 0.000 1.051 54 I HN 0.450 nan 8.210 nan 0.000 0.409 55 K N 1.723 122.126 120.400 0.005 0.000 1.991 55 K HA -0.170 4.141 4.320 -0.014 0.000 0.212 55 K C 1.534 178.156 176.600 0.037 0.000 1.049 55 K CA 1.813 58.118 56.287 0.030 0.000 0.932 55 K CB -0.173 32.327 32.500 0.001 0.000 0.717 55 K HN 0.248 nan 8.250 nan 0.000 0.441 59 E N 1.512 121.770 120.200 0.097 0.000 2.150 59 E HA -0.130 4.212 4.350 -0.014 0.000 0.193 59 E C 2.267 178.907 176.600 0.068 0.000 0.985 59 E CA 1.771 58.215 56.400 0.074 0.000 0.814 59 E CB -0.036 29.699 29.700 0.058 0.000 0.752 59 E HN 0.687 nan 8.360 nan 0.000 0.466 60 K N 1.269 121.711 120.400 0.070 0.000 2.062 60 K HA -0.059 4.253 4.320 -0.014 0.000 0.205 60 K C 2.158 178.795 176.600 0.061 0.000 1.051 60 K CA 1.737 58.060 56.287 0.060 0.000 0.941 60 K CB -1.161 31.374 32.500 0.058 0.000 0.719 60 K HN 0.177 nan 8.250 nan 0.000 0.440 61 K N 0.424 120.870 120.400 0.078 0.000 2.155 61 K HA 0.290 4.601 4.320 -0.014 0.000 0.203 61 K C 1.141 177.772 176.600 0.051 0.000 1.052 61 K CA 1.199 57.526 56.287 0.067 0.000 0.948 61 K CB -0.157 32.395 32.500 0.088 0.000 0.728 61 K HN 0.519 nan 8.250 nan 0.000 0.448 62 I N 2.006 122.612 120.570 0.061 0.000 2.503 62 I HA 0.213 4.375 4.170 -0.014 0.000 0.277 62 I C -2.838 173.313 176.117 0.055 0.000 1.078 62 I CA -2.327 59.004 61.300 0.052 0.000 1.184 62 I CB 1.731 39.767 38.000 0.059 0.000 1.353 62 I HN -0.014 nan 8.210 nan 0.000 0.490 63 P HA 0.063 nan 4.420 nan 0.000 0.265 63 P C 0.933 178.263 177.300 0.051 0.000 1.193 63 P CA 0.649 63.776 63.100 0.046 0.000 0.765 63 P CB 0.635 32.357 31.700 0.035 0.000 0.823 64 G N 2.783 111.618 108.800 0.058 0.000 2.160 64 G HA2 -0.275 3.677 3.960 -0.014 0.000 0.251 64 G HA3 -0.275 3.677 3.960 -0.014 0.000 0.251 64 G C 0.107 175.061 174.900 0.090 0.000 1.008 64 G CA -0.298 44.843 45.100 0.067 0.000 0.724 64 G HN 0.604 nan 8.290 nan 0.000 0.514 65 I N 0.372 121.000 120.570 0.096 0.000 2.474 65 I HA 0.556 4.717 4.170 -0.014 0.000 0.287 65 I C 0.385 176.596 176.117 0.158 0.000 1.048 65 I CA -1.375 59.997 61.300 0.120 0.000 1.383 65 I CB 0.569 38.629 38.000 0.101 0.000 1.412 65 I HN 0.176 nan 8.210 nan 0.000 0.531 66 Y N 7.701 128.035 120.300 0.056 0.000 2.383 66 Y HA 0.466 5.008 4.550 -0.014 0.000 0.344 66 Y C -1.038 174.901 175.900 0.064 0.000 0.986 66 Y CA -0.543 57.587 58.100 0.051 0.000 1.175 66 Y CB 0.848 39.332 38.460 0.040 0.000 1.152 66 Y HN 0.240 nan 8.280 nan 0.000 0.511 67 V N 8.467 128.136 119.914 -0.409 0.000 2.384 67 V HA 0.273 4.384 4.120 -0.014 0.000 0.287 67 V C -0.806 174.955 176.094 -0.555 0.000 1.020 67 V CA -0.917 61.176 62.300 -0.345 0.000 0.850 67 V CB 1.287 33.048 31.823 -0.104 0.000 0.987 67 V HN 0.652 nan 8.190 nan 0.000 0.436 68 L N 4.679 125.619 121.223 -0.471 0.000 2.264 68 L HA 0.550 4.882 4.340 -0.014 0.000 0.287 68 L C 0.284 177.071 176.870 -0.137 0.000 1.039 68 L CA 0.480 55.116 54.840 -0.339 0.000 0.829 68 L CB 1.350 43.255 42.059 -0.256 0.000 1.211 68 L HN 0.626 nan 8.230 nan 0.000 0.427 69 S N 5.829 121.471 115.700 -0.096 0.000 2.399 69 S HA 0.478 4.939 4.470 -0.014 0.000 0.301 69 S C -0.080 174.492 174.600 -0.047 0.000 1.093 69 S CA -0.610 57.575 58.200 -0.025 0.000 1.077 69 S CB -0.184 63.015 63.200 -0.001 0.000 0.980 69 S HN 0.596 nan 8.310 nan 0.000 0.494 70 L N 4.659 125.822 121.223 -0.099 0.000 2.462 70 L HA 0.245 4.577 4.340 -0.014 0.000 0.272 70 L C 0.742 177.531 176.870 -0.135 0.000 1.166 70 L CA 0.185 54.883 54.840 -0.238 0.000 0.880 70 L CB 0.268 41.974 42.059 -0.587 0.000 1.142 70 L HN 0.619 nan 8.230 nan 0.000 0.473 71 E N 4.640 124.780 120.200 -0.101 0.000 2.129 71 E HA 0.288 4.629 4.350 -0.014 0.000 0.268 71 E C -0.826 175.743 176.600 -0.052 0.000 0.900 71 E CA -0.779 55.612 56.400 -0.014 0.000 0.755 71 E CB 1.013 30.710 29.700 -0.005 0.000 1.117 71 E HN 0.400 nan 8.360 nan 0.000 0.410 72 I N 4.524 125.097 120.570 0.005 0.000 2.417 72 I HA 0.500 4.662 4.170 -0.014 0.000 0.283 72 I C 0.365 176.512 176.117 0.049 0.000 1.121 72 I CA -0.203 61.094 61.300 -0.005 0.000 1.211 72 I CB -0.398 37.607 38.000 0.009 0.000 1.492 72 I HN 0.644 nan 8.210 nan 0.000 0.522 73 G N 2.221 111.038 108.800 0.027 0.000 2.347 73 G HA2 0.317 4.269 3.960 -0.014 0.000 0.303 73 G HA3 0.317 4.269 3.960 -0.014 0.000 0.303 73 G C 0.256 175.169 174.900 0.022 0.000 1.481 73 G CA -0.068 45.054 45.100 0.037 0.000 0.914 73 G HN 0.311 nan 8.290 nan 0.000 0.638 74 K N -1.223 119.190 120.400 0.022 0.000 2.057 74 K HA 0.430 4.741 4.320 -0.014 0.000 0.206 74 K C 1.656 178.264 176.600 0.014 0.000 1.050 74 K CA 2.582 58.878 56.287 0.015 0.000 0.935 74 K CB -0.684 31.825 32.500 0.014 0.000 0.715 74 K HN 1.988 nan 8.250 nan 0.000 0.439 75 T N -2.872 111.693 114.554 0.019 0.000 2.940 75 T HA 0.660 5.001 4.350 -0.014 0.000 0.288 75 T C 0.502 175.212 174.700 0.016 0.000 1.045 75 T CA -0.929 61.180 62.100 0.015 0.000 1.018 75 T CB 1.050 69.928 68.868 0.016 0.000 1.151 75 T HN 0.155 nan 8.240 nan 0.000 0.529 79 D N 0.777 121.227 120.400 0.084 0.000 2.092 79 D HA -0.119 4.512 4.640 -0.014 0.000 0.193 79 D C 1.824 178.192 176.300 0.114 0.000 0.994 79 D CA 1.923 55.986 54.000 0.105 0.000 0.828 79 D CB -0.036 40.793 40.800 0.048 0.000 0.963 79 D HN 0.155 nan 8.370 nan 0.000 0.450 80 V N 1.526 121.478 119.914 0.062 0.000 2.287 80 V HA -0.256 3.855 4.120 -0.014 0.000 0.248 80 V C 2.402 178.645 176.094 0.248 0.000 1.053 80 V CA 2.407 64.767 62.300 0.100 0.000 1.027 80 V CB -0.786 31.108 31.823 0.117 0.000 0.646 80 V HN 0.470 nan 8.190 nan 0.000 0.447 81 E N -0.264 120.116 120.200 0.301 0.000 2.285 81 E HA -0.178 4.164 4.350 -0.014 0.000 0.194 81 E C 1.702 178.554 176.600 0.420 0.000 0.997 81 E CA 1.044 57.722 56.400 0.465 0.000 0.845 81 E CB -0.418 29.512 29.700 0.383 0.000 0.782 81 E HN 0.530 nan 8.360 nan 0.000 0.491 82 N N 1.692 120.553 118.700 0.269 0.000 2.309 82 N HA -0.124 4.608 4.740 -0.014 0.000 0.182 82 N C 1.934 177.537 175.510 0.155 0.000 1.018 82 N CA 1.476 54.656 53.050 0.217 0.000 0.876 82 N CB -0.173 38.417 38.487 0.171 0.000 0.972 82 N HN 0.368 nan 8.380 nan 0.000 0.434 83 S N -0.696 115.064 115.700 0.099 0.000 2.469 83 S HA -0.027 4.435 4.470 -0.014 0.000 0.238 83 S C 1.438 175.838 174.600 -0.334 0.000 0.998 83 S CA 0.671 58.839 58.200 -0.055 0.000 0.957 83 S CB -0.347 62.787 63.200 -0.110 0.000 0.764 83 S HN 0.219 nan 8.310 nan 0.000 0.514 84 F N -0.719 119.196 119.950 -0.059 0.000 2.602 84 F HA 0.468 4.986 4.527 -0.016 0.000 0.284 84 F C 1.002 176.474 175.800 -0.547 0.000 1.111 84 F CA -0.344 57.410 58.000 -0.410 0.000 1.405 84 F CB 0.128 38.652 39.000 -0.794 0.000 1.121 84 F HN 0.176 nan 8.300 nan 0.000 0.603 85 F N -0.629 119.479 119.950 0.264 0.000 2.781 85 F HA 0.365 4.893 4.527 0.001 0.000 0.322 85 F C -0.155 175.708 175.800 0.104 0.000 1.108 85 F CA -0.544 57.557 58.000 0.169 0.000 1.179 85 F CB 0.429 39.525 39.000 0.160 0.000 1.072 85 F HN -0.287 nan 8.300 nan 0.000 0.545 86 L N 1.507 122.854 121.223 0.206 0.000 2.287 86 L HA 0.412 4.744 4.340 -0.014 0.000 0.287 86 L C 0.180 177.076 176.870 0.043 0.000 1.022 86 L CA -0.626 54.288 54.840 0.122 0.000 0.814 86 L CB 0.419 42.540 42.059 0.103 0.000 1.217 86 L HN 0.015 nan 8.230 nan 0.000 0.420 87 N N 3.827 122.550 118.700 0.038 0.000 2.217 87 N HA -0.100 4.632 4.740 -0.014 0.000 0.268 87 N C 0.998 176.444 175.510 -0.106 0.000 1.290 87 N CA 0.431 53.476 53.050 -0.007 0.000 0.831 87 N CB 1.032 39.536 38.487 0.028 0.000 1.057 87 N HN 0.623 nan 8.380 nan 0.000 0.481 88 V N 4.098 123.866 119.914 -0.243 0.000 2.407 88 V HA -0.232 3.880 4.120 -0.014 0.000 0.248 88 V C 2.040 177.919 176.094 -0.359 0.000 1.055 88 V CA 1.453 63.418 62.300 -0.558 0.000 1.049 88 V CB -0.501 30.641 31.823 -1.135 0.000 0.662 88 V HN 0.680 nan 8.190 nan 0.000 0.455 89 N N 0.375 118.997 118.700 -0.131 0.000 2.166 89 N HA -0.129 4.602 4.740 -0.014 0.000 0.186 89 N C 2.059 177.588 175.510 0.031 0.000 1.019 89 N CA 1.761 54.837 53.050 0.042 0.000 0.856 89 N CB -0.306 38.256 38.487 0.125 0.000 0.993 89 N HN 0.437 nan 8.380 nan 0.000 0.426 90 S N 1.233 116.936 115.700 0.006 0.000 2.387 90 S HA -0.050 4.412 4.470 -0.014 0.000 0.226 90 S C 1.882 176.489 174.600 0.012 0.000 1.026 90 S CA 0.727 58.938 58.200 0.017 0.000 0.972 90 S CB -0.062 63.150 63.200 0.019 0.000 0.814 90 S HN 0.421 nan 8.310 nan 0.000 0.477 91 Q N 0.435 120.225 119.800 -0.016 0.000 2.079 91 Q HA -0.041 4.290 4.340 -0.014 0.000 0.200 91 Q C 2.282 178.354 176.000 0.121 0.000 0.974 91 Q CA 1.203 57.026 55.803 0.034 0.000 0.840 91 Q CB -0.326 28.429 28.738 0.028 0.000 0.898 91 Q HN 0.379 nan 8.270 nan 0.000 0.430 92 V N 1.177 121.162 119.914 0.118 0.000 2.307 92 V HA -0.239 3.873 4.120 -0.014 0.000 0.245 92 V C 2.674 178.848 176.094 0.134 0.000 1.045 92 V CA 2.196 64.620 62.300 0.207 0.000 1.024 92 V CB -1.106 30.829 31.823 0.186 0.000 0.651 92 V HN 0.590 nan 8.190 nan 0.000 0.449 93 T N -2.895 111.715 114.554 0.093 0.000 2.833 93 T HA -0.227 4.115 4.350 -0.014 0.000 0.269 93 T C 1.801 176.524 174.700 0.039 0.000 1.054 93 T CA 2.082 64.225 62.100 0.071 0.000 1.135 93 T CB -0.726 68.181 68.868 0.065 0.000 0.869 93 T HN 0.420 nan 8.240 nan 0.000 0.466 94 T N 1.637 116.203 114.554 0.020 0.000 2.708 94 T HA -0.032 4.310 4.350 -0.014 0.000 0.266 94 T C 2.107 176.776 174.700 -0.051 0.000 1.037 94 T CA 1.316 63.406 62.100 -0.016 0.000 1.146 94 T CB -0.586 68.263 68.868 -0.031 0.000 0.865 94 T HN 0.261 nan 8.240 nan 0.000 0.435 95 V N 0.923 120.789 119.914 -0.079 0.000 2.407 95 V HA -0.198 3.913 4.120 -0.014 0.000 0.248 95 V C 2.798 178.856 176.094 -0.060 0.000 1.055 95 V CA 1.364 63.577 62.300 -0.145 0.000 1.049 95 V CB -0.748 30.913 31.823 -0.271 0.000 0.662 95 V HN 0.626 nan 8.190 nan 0.000 0.455 96 c N -0.553 118.053 118.600 0.011 0.000 2.432 96 c HA -0.203 4.359 4.570 -0.014 0.000 0.277 96 c C 2.819 176.914 174.090 0.008 0.000 1.249 96 c CA 0.986 57.334 56.329 0.033 0.000 1.725 96 c CB -1.127 41.426 42.510 0.071 0.000 2.028 96 c HN 0.594 nan 8.230 nan 0.000 0.477 97 Q N 0.743 120.545 119.800 0.004 0.000 2.096 97 Q HA -0.159 4.173 4.340 -0.014 0.000 0.204 97 Q C 2.487 178.474 176.000 -0.022 0.000 0.982 97 Q CA 1.828 57.629 55.803 -0.003 0.000 0.850 97 Q CB -0.353 28.385 28.738 -0.000 0.000 0.901 97 Q HN 0.760 nan 8.270 nan 0.000 0.422 98 A N 0.558 123.352 122.820 -0.043 0.000 1.969 98 A HA -0.116 4.196 4.320 -0.014 0.000 0.218 98 A C 1.981 179.526 177.584 -0.066 0.000 1.169 98 A CA 0.965 52.967 52.037 -0.057 0.000 0.635 98 A CB -0.413 18.535 19.000 -0.086 0.000 0.810 98 A HN 0.267 nan 8.150 nan 0.000 0.445 99 L N -1.255 119.917 121.223 -0.084 0.000 2.162 99 L HA -0.053 4.279 4.340 -0.014 0.000 0.205 99 L C 3.060 179.887 176.870 -0.071 0.000 1.086 99 L CA 0.815 55.580 54.840 -0.125 0.000 0.778 99 L CB -0.570 41.366 42.059 -0.205 0.000 0.928 99 L HN 0.406 nan 8.230 nan 0.000 0.446 100 A N 0.900 123.703 122.820 -0.029 0.000 1.902 100 A HA -0.243 4.069 4.320 -0.014 0.000 0.217 100 A C 2.578 180.157 177.584 -0.008 0.000 1.181 100 A CA 2.382 54.418 52.037 -0.003 0.000 0.623 100 A CB -0.668 18.339 19.000 0.013 0.000 0.818 100 A HN 0.347 nan 8.150 nan 0.000 0.443 101 K N -0.175 120.216 120.400 -0.015 0.000 2.365 101 K HA -0.022 4.289 4.320 -0.014 0.000 0.199 101 K C 0.716 177.303 176.600 -0.021 0.000 1.045 101 K CA 1.012 57.291 56.287 -0.014 0.000 0.962 101 K CB -0.533 31.959 32.500 -0.014 0.000 0.759 101 K HN 0.540 nan 8.250 nan 0.000 0.469 102 D N 0.299 120.683 120.400 -0.027 0.000 2.343 102 D HA 0.115 4.746 4.640 -0.014 0.000 0.255 102 D C -1.825 174.450 176.300 -0.042 0.000 1.187 102 D CA -2.247 51.734 54.000 -0.030 0.000 0.875 102 D CB 1.864 42.657 40.800 -0.012 0.000 1.136 102 D HN 0.036 nan 8.370 nan 0.000 0.469 103 P HA -0.027 nan 4.420 nan 0.000 0.218 103 P C 0.800 178.054 177.300 -0.075 0.000 1.152 103 P CA 0.921 63.985 63.100 -0.059 0.000 0.826 103 P CB 0.322 31.982 31.700 -0.066 0.000 0.790 104 K N -0.421 119.888 120.400 -0.152 0.000 2.519 104 K HA 0.009 4.321 4.320 -0.014 0.000 0.196 104 K C 1.419 177.999 176.600 -0.033 0.000 1.041 104 K CA 0.753 56.931 56.287 -0.181 0.000 0.954 104 K CB -0.414 31.772 32.500 -0.524 0.000 0.774 104 K HN 0.222 nan 8.250 nan 0.000 0.480 105 L N -0.841 120.387 121.223 0.008 0.000 2.693 105 L HA 0.059 4.391 4.340 -0.014 0.000 0.235 105 L C 2.619 179.554 176.870 0.109 0.000 1.127 105 L CA 0.122 55.010 54.840 0.080 0.000 0.914 105 L CB -0.313 41.733 42.059 -0.022 0.000 1.193 105 L HN 0.128 nan 8.230 nan 0.000 0.502 106 Q N 0.226 120.061 119.800 0.059 0.000 2.224 106 Q HA -0.180 4.152 4.340 -0.014 0.000 0.203 106 Q C 1.963 178.009 176.000 0.077 0.000 0.970 106 Q CA 1.215 57.056 55.803 0.063 0.000 0.865 106 Q CB -0.471 28.285 28.738 0.031 0.000 0.922 106 Q HN 0.457 nan 8.270 nan 0.000 0.445 107 Q N -0.815 119.029 119.800 0.073 0.000 2.435 107 Q HA 0.319 4.651 4.340 -0.014 0.000 0.207 107 Q C 0.793 176.846 176.000 0.089 0.000 0.956 107 Q CA 0.915 56.758 55.803 0.067 0.000 0.917 107 Q CB 0.648 29.416 28.738 0.051 0.000 0.997 107 Q HN 0.835 nan 8.270 nan 0.000 0.497 108 G N 0.543 109.432 108.800 0.148 0.000 2.362 108 G HA2 0.113 4.065 3.960 -0.014 0.000 0.656 108 G HA3 0.113 4.065 3.960 -0.014 0.000 0.656 108 G C -1.641 173.414 174.900 0.260 0.000 1.376 108 G CA -0.564 44.633 45.100 0.162 0.000 0.971 108 G HN 0.202 nan 8.290 nan 0.000 0.636 109 Y N -1.218 119.121 120.300 0.064 0.000 2.592 109 Y HA 0.769 5.311 4.550 -0.014 0.000 0.334 109 Y C -0.717 175.228 175.900 0.074 0.000 1.136 109 Y CA -1.630 56.518 58.100 0.080 0.000 1.042 109 Y CB 0.944 39.461 38.460 0.095 0.000 1.325 109 Y HN 0.572 nan 8.280 nan 0.000 0.457 110 N N 1.375 120.159 118.700 0.140 0.000 2.508 110 N HA 0.755 5.487 4.740 -0.014 0.000 0.285 110 N C -0.718 174.922 175.510 0.217 0.000 1.144 110 N CA 0.025 53.124 53.050 0.082 0.000 0.978 110 N CB 1.937 40.487 38.487 0.105 0.000 1.180 110 N HN 0.969 nan 8.380 nan 0.000 0.484 114 F N 2.273 122.250 119.950 0.046 0.000 2.415 114 F HA 0.722 5.240 4.527 -0.015 0.000 0.348 114 F C 1.303 177.052 175.800 -0.084 0.000 1.119 114 F CA 0.723 58.730 58.000 0.011 0.000 1.069 114 F CB 1.894 40.922 39.000 0.046 0.000 1.124 114 F HN 0.791 nan 8.300 nan 0.000 0.472 115 S N 1.758 117.477 115.700 0.032 0.000 4.059 115 S HA -0.383 4.078 4.470 -0.014 0.000 0.624 115 S C 1.962 176.382 174.600 -0.300 0.000 2.019 115 S CA 1.684 59.883 58.200 -0.001 0.000 4.197 115 S CB -1.165 62.148 63.200 0.189 0.000 0.215 115 S HN 0.895 nan 8.310 nan 0.000 0.609 116 Q N 1.147 120.665 119.800 -0.470 0.000 2.234 116 Q HA -0.015 4.316 4.340 -0.014 0.000 0.206 116 Q C 2.080 177.155 176.000 -1.542 0.000 0.980 116 Q CA 1.922 57.082 55.803 -1.072 0.000 0.869 116 Q CB -1.086 27.014 28.738 -1.063 0.000 0.912 116 Q HN 0.861 nan 8.270 nan 0.000 0.436 117 G N 1.135 109.358 108.800 -0.961 0.000 2.485 117 G HA2 -0.240 3.712 3.960 -0.014 0.000 0.221 117 G HA3 -0.240 3.712 3.960 -0.014 0.000 0.221 117 G C 1.279 175.915 174.900 -0.441 0.000 1.115 117 G CA 0.725 45.379 45.100 -0.743 0.000 0.751 117 G HN 0.533 nan 8.290 nan 0.000 0.567 118 G N 1.109 109.680 108.800 -0.381 0.000 2.511 118 G HA2 -0.271 3.680 3.960 -0.014 0.000 0.216 118 G HA3 -0.271 3.680 3.960 -0.014 0.000 0.216 118 G C 1.792 176.600 174.900 -0.152 0.000 1.218 118 G CA 1.370 46.349 45.100 -0.201 0.000 0.788 118 G HN 0.569 nan 8.290 nan 0.000 0.560 119 Q N -0.383 119.157 119.800 -0.432 0.000 2.291 119 Q HA -0.074 4.258 4.340 -0.014 0.000 0.206 119 Q C 2.231 178.294 176.000 0.106 0.000 0.976 119 Q CA 1.028 56.725 55.803 -0.176 0.000 0.875 119 Q CB -0.571 27.996 28.738 -0.285 0.000 0.927 119 Q HN 0.425 nan 8.270 nan 0.000 0.450 120 F N 1.523 121.315 119.950 -0.263 0.000 2.084 120 F HA 0.003 4.522 4.527 -0.013 0.000 0.296 120 F C 2.417 178.115 175.800 -0.171 0.000 1.111 120 F CA 0.243 57.990 58.000 -0.422 0.000 1.224 120 F CB -1.031 37.101 39.000 -1.446 0.000 0.991 120 F HN -0.012 nan 8.300 nan 0.000 0.471 121 L N -0.385 120.908 121.223 0.117 0.000 2.131 121 L HA -0.187 4.144 4.340 -0.014 0.000 0.210 121 L C 2.636 179.584 176.870 0.129 0.000 1.092 121 L CA 1.090 56.080 54.840 0.250 0.000 0.759 121 L CB -0.516 41.705 42.059 0.269 0.000 0.903 121 L HN 0.072 nan 8.230 nan 0.000 0.435 122 R N 0.475 121.010 120.500 0.060 0.000 2.083 122 R HA -0.207 4.125 4.340 -0.014 0.000 0.237 122 R C 2.330 178.595 176.300 -0.059 0.000 1.137 122 R CA 1.596 57.654 56.100 -0.069 0.000 0.951 122 R CB -0.287 29.976 30.300 -0.061 0.000 0.851 122 R HN 0.324 nan 8.270 nan 0.000 0.434 123 A N 0.179 123.017 122.820 0.029 0.000 1.940 123 A HA -0.105 4.206 4.320 -0.014 0.000 0.219 123 A C 2.254 179.865 177.584 0.044 0.000 1.176 123 A CA 1.641 53.680 52.037 0.004 0.000 0.631 123 A CB -0.477 18.663 19.000 0.233 0.000 0.814 123 A HN 0.249 nan 8.150 nan 0.000 0.446 124 V N -0.200 119.800 119.914 0.144 0.000 2.343 124 V HA -0.249 3.863 4.120 -0.014 0.000 0.247 124 V C 3.047 179.200 176.094 0.099 0.000 1.051 124 V CA 1.858 64.259 62.300 0.169 0.000 1.036 124 V CB -1.273 30.714 31.823 0.274 0.000 0.654 124 V HN 0.620 nan 8.190 nan 0.000 0.451 125 A N -0.749 122.093 122.820 0.037 0.000 1.908 125 A HA -0.305 4.007 4.320 -0.014 0.000 0.218 125 A C 2.184 179.736 177.584 -0.053 0.000 1.181 125 A CA 2.078 54.096 52.037 -0.032 0.000 0.627 125 A CB -0.478 18.445 19.000 -0.127 0.000 0.818 125 A HN 0.629 nan 8.150 nan 0.000 0.445 126 Q N -1.406 118.321 119.800 -0.122 0.000 2.230 126 Q HA -0.029 4.303 4.340 -0.014 0.000 0.202 126 Q C 2.183 178.160 176.000 -0.038 0.000 0.963 126 Q CA 1.089 56.780 55.803 -0.186 0.000 0.866 126 Q CB 0.032 28.432 28.738 -0.562 0.000 0.931 126 Q HN 0.625 nan 8.270 nan 0.000 0.452 127 R N -1.211 119.288 120.500 -0.001 0.000 2.195 127 R HA 0.164 4.496 4.340 -0.014 0.000 0.197 127 R C 0.414 176.789 176.300 0.124 0.000 0.990 127 R CA 0.347 56.523 56.100 0.128 0.000 1.048 127 R CB 0.907 31.282 30.300 0.125 0.000 0.997 127 R HN 0.056 nan 8.270 nan 0.000 0.502 128 c N 2.220 120.884 118.600 0.106 0.000 3.273 128 c HA 0.308 4.869 4.570 -0.014 0.000 0.227 128 c C -1.563 172.595 174.090 0.114 0.000 1.409 128 c CA -1.315 55.081 56.329 0.112 0.000 1.516 128 c CB 0.818 43.401 42.510 0.122 0.000 1.853 128 c HN 0.269 nan 8.230 nan 0.000 0.472 129 P HA -0.071 nan 4.420 nan 0.000 0.225 129 P C 0.535 177.885 177.300 0.082 0.000 1.148 129 P CA 1.318 64.460 63.100 0.070 0.000 0.779 129 P CB 0.462 32.194 31.700 0.054 0.000 0.780 130 S N 0.761 116.517 115.700 0.094 0.000 2.478 130 S HA 0.517 4.978 4.470 -0.014 0.000 0.312 130 S C -2.510 172.163 174.600 0.121 0.000 1.094 130 S CA -1.848 56.411 58.200 0.099 0.000 1.081 130 S CB 0.759 64.000 63.200 0.068 0.000 1.007 130 S HN -0.139 nan 8.310 nan 0.000 0.475 131 P HA 0.340 nan 4.420 nan 0.000 0.271 131 P C -2.682 174.767 177.300 0.247 0.000 1.244 131 P CA -1.130 62.092 63.100 0.203 0.000 0.793 131 P CB -0.435 31.409 31.700 0.241 0.000 0.984 135 N N 2.757 121.421 118.700 -0.060 0.000 2.408 135 N HA 0.538 5.270 4.740 -0.014 0.000 0.280 135 N C -0.856 174.631 175.510 -0.039 0.000 1.002 135 N CA -0.203 52.831 53.050 -0.027 0.000 0.907 135 N CB 2.479 40.990 38.487 0.041 0.000 1.161 135 N HN 0.126 nan 8.380 nan 0.000 0.488 136 L N 3.967 125.171 121.223 -0.031 0.000 2.265 136 L HA 0.488 4.820 4.340 -0.014 0.000 0.289 136 L C -0.997 175.909 176.870 0.060 0.000 1.033 136 L CA -0.368 54.481 54.840 0.015 0.000 0.814 136 L CB 0.324 42.350 42.059 -0.055 0.000 1.203 136 L HN 0.356 nan 8.230 nan 0.000 0.423 137 I N 4.207 124.791 120.570 0.024 0.000 2.306 137 I HA 0.239 4.401 4.170 -0.014 0.000 0.288 137 I C 0.343 176.461 176.117 0.002 0.000 1.036 137 I CA -0.166 61.114 61.300 -0.033 0.000 1.221 137 I CB 0.872 38.839 38.000 -0.055 0.000 1.385 137 I HN 0.627 nan 8.210 nan 0.000 0.472 138 S N 6.468 122.201 115.700 0.056 0.000 2.411 138 S HA 0.405 4.866 4.470 -0.014 0.000 0.294 138 S C -0.214 174.385 174.600 -0.002 0.000 1.115 138 S CA -0.431 57.826 58.200 0.095 0.000 1.071 138 S CB 0.366 63.801 63.200 0.391 0.000 0.967 138 S HN 0.340 nan 8.310 nan 0.000 0.488 139 V N 5.550 125.393 119.914 -0.118 0.000 2.247 139 V HA 0.504 4.615 4.120 -0.014 0.000 0.262 139 V C 1.235 177.395 176.094 0.110 0.000 1.096 139 V CA 0.159 62.424 62.300 -0.059 0.000 0.895 139 V CB -0.148 31.458 31.823 -0.361 0.000 1.141 139 V HN 1.213 nan 8.190 nan 0.000 0.478 140 G N 3.538 112.471 108.800 0.222 0.000 2.160 140 G HA2 -0.166 3.785 3.960 -0.014 0.000 0.244 140 G HA3 -0.166 3.785 3.960 -0.014 0.000 0.244 140 G C 0.545 175.507 174.900 0.105 0.000 1.022 140 G CA -0.055 45.215 45.100 0.283 0.000 0.741 140 G HN 1.160 nan 8.290 nan 0.000 0.508 141 G N -1.204 107.574 108.800 -0.038 0.000 2.636 141 G HA2 0.501 4.452 3.960 -0.014 0.000 0.246 141 G HA3 0.501 4.452 3.960 -0.014 0.000 0.246 141 G C 0.044 174.708 174.900 -0.393 0.000 1.216 141 G CA -0.248 44.656 45.100 -0.326 0.000 0.854 141 G HN 0.456 nan 8.290 nan 0.000 0.572 142 Q N -0.209 119.239 119.800 -0.587 0.000 2.644 142 Q HA 0.266 4.598 4.340 -0.014 0.000 0.245 142 Q C 0.535 176.244 176.000 -0.486 0.000 1.064 142 Q CA -0.518 55.046 55.803 -0.399 0.000 0.860 142 Q CB 0.920 29.486 28.738 -0.286 0.000 1.145 142 Q HN 0.669 nan 8.270 nan 0.000 0.515 143 H N 0.348 119.213 119.070 -0.342 0.000 2.502 143 H HA 0.038 4.586 4.556 -0.014 0.000 0.283 143 H C 0.682 175.657 175.328 -0.589 0.000 1.015 143 H CA 0.828 56.477 56.048 -0.665 0.000 1.298 143 H CB 0.777 29.756 29.762 -1.306 0.000 1.411 143 H HN 0.427 nan 8.280 nan 0.000 0.556 144 Q N 0.477 120.150 119.800 -0.211 0.000 2.220 144 Q HA 0.206 4.538 4.340 -0.014 0.000 0.205 144 Q C 0.852 176.731 176.000 -0.202 0.000 0.865 144 Q CA 0.258 55.985 55.803 -0.127 0.000 0.960 144 Q CB 0.878 29.601 28.738 -0.024 0.000 1.097 144 Q HN 0.563 nan 8.270 nan 0.000 0.493 145 G N 0.615 109.388 108.800 -0.046 0.000 2.642 145 G HA2 -0.252 3.700 3.960 -0.014 0.000 0.231 145 G HA3 -0.252 3.700 3.960 -0.014 0.000 0.231 145 G C -0.302 174.764 174.900 0.276 0.000 1.338 145 G CA -0.235 44.953 45.100 0.148 0.000 0.883 145 G HN 0.521 nan 8.290 nan 0.000 0.570 146 V N -4.061 116.047 119.914 0.323 0.000 3.040 146 V HA 0.864 4.976 4.120 -0.014 0.000 0.312 146 V C -0.288 175.772 176.094 -0.057 0.000 1.115 146 V CA -0.473 61.961 62.300 0.224 0.000 0.998 146 V CB 2.115 34.057 31.823 0.198 0.000 1.042 146 V HN 1.878 nan 8.190 nan 0.000 0.433 147 F N 2.284 122.019 119.950 -0.358 0.000 2.577 147 F HA 0.871 5.389 4.527 -0.015 0.000 0.342 147 F C 0.239 175.708 175.800 -0.552 0.000 1.479 147 F CA -0.090 57.416 58.000 -0.823 0.000 1.110 147 F CB 0.416 39.192 39.000 -0.374 0.000 1.306 147 F HN 1.275 nan 8.300 nan 0.000 0.554 148 G N 1.290 109.756 108.800 -0.558 0.000 2.376 148 G HA2 0.401 4.353 3.960 -0.014 0.000 0.302 148 G HA3 0.401 4.353 3.960 -0.014 0.000 0.302 148 G C -2.391 172.602 174.900 0.155 0.000 1.586 148 G CA -0.836 44.230 45.100 -0.058 0.000 0.907 148 G HN 0.326 nan 8.290 nan 0.000 0.655 149 L N 2.086 123.406 121.223 0.162 0.000 2.527 149 L HA 0.472 4.803 4.340 -0.014 0.000 0.261 149 L C -1.681 175.212 176.870 0.038 0.000 1.534 149 L CA -1.126 53.785 54.840 0.118 0.000 0.757 149 L CB 1.653 43.806 42.059 0.157 0.000 0.999 149 L HN 0.352 nan 8.230 nan 0.000 0.517 150 P HA -0.024 nan 4.420 nan 0.000 0.223 150 P C -0.017 177.267 177.300 -0.026 0.000 1.151 150 P CA 0.630 63.719 63.100 -0.018 0.000 0.787 150 P CB 0.156 31.838 31.700 -0.030 0.000 0.788 151 R N -1.619 118.865 120.500 -0.027 0.000 2.594 151 R HA 0.467 4.798 4.340 -0.014 0.000 0.265 151 R C -1.863 174.425 176.300 -0.020 0.000 1.070 151 R CA -0.563 55.518 56.100 -0.031 0.000 0.909 151 R CB 0.913 31.187 30.300 -0.044 0.000 1.243 151 R HN -0.145 nan 8.270 nan 0.000 0.455 152 c N 3.896 122.499 118.600 0.004 0.000 2.435 152 c HA 0.582 5.144 4.570 -0.014 0.000 0.333 152 c C -2.149 171.969 174.090 0.047 0.000 1.202 152 c CA -1.482 54.877 56.329 0.051 0.000 1.830 152 c CB 1.339 43.918 42.510 0.115 0.000 2.326 152 c HN 0.654 nan 8.230 nan 0.000 0.507 153 P HA 0.362 nan 4.420 nan 0.000 0.267 153 P C 0.504 177.844 177.300 0.067 0.000 1.200 153 P CA 1.670 64.809 63.100 0.065 0.000 0.772 153 P CB 0.125 31.877 31.700 0.087 0.000 0.855 154 G N 2.175 110.997 108.800 0.036 0.000 2.645 154 G HA2 -0.183 3.768 3.960 -0.014 0.000 0.239 154 G HA3 -0.183 3.768 3.960 -0.014 0.000 0.239 154 G C -0.814 174.103 174.900 0.028 0.000 1.331 154 G CA -0.603 44.515 45.100 0.031 0.000 0.890 154 G HN 0.509 nan 8.290 nan 0.000 0.572 155 E N 1.354 121.571 120.200 0.030 0.000 1.932 155 E HA 0.433 4.774 4.350 -0.014 0.000 0.259 155 E C 0.675 177.296 176.600 0.035 0.000 1.099 155 E CA 0.509 56.923 56.400 0.024 0.000 0.970 155 E CB 0.321 30.034 29.700 0.022 0.000 1.143 155 E HN 1.080 nan 8.360 nan 0.000 0.441 156 S N -1.122 114.593 115.700 0.025 0.000 3.041 156 S HA -0.004 4.457 4.470 -0.014 0.000 0.250 156 S C 1.293 175.876 174.600 -0.028 0.000 0.898 156 S CA -0.049 58.164 58.200 0.021 0.000 1.100 156 S CB -0.077 63.173 63.200 0.083 0.000 1.149 156 S HN 0.206 nan 8.310 nan 0.000 0.540 157 S N 1.439 117.090 115.700 -0.081 0.000 2.399 157 S HA -0.193 4.269 4.470 -0.014 0.000 0.231 157 S C 1.611 176.075 174.600 -0.227 0.000 1.022 157 S CA 1.056 59.148 58.200 -0.180 0.000 0.983 157 S CB -0.846 62.187 63.200 -0.279 0.000 0.803 157 S HN 0.714 nan 8.310 nan 0.000 0.480 158 H N 0.509 119.567 119.070 -0.020 0.000 2.403 158 H HA 0.231 4.778 4.556 -0.014 0.000 0.298 158 H C 2.208 177.527 175.328 -0.015 0.000 1.059 158 H CA 1.183 57.222 56.048 -0.016 0.000 1.363 158 H CB -0.306 29.440 29.762 -0.026 0.000 1.410 158 H HN 0.454 nan 8.280 nan 0.000 0.528 159 I N 0.130 120.716 120.570 0.027 0.000 2.361 159 I HA -0.267 3.894 4.170 -0.014 0.000 0.251 159 I C 2.599 178.687 176.117 -0.048 0.000 1.133 159 I CA 0.708 61.967 61.300 -0.068 0.000 1.413 159 I CB -0.120 37.687 38.000 -0.323 0.000 1.073 159 I HN 0.186 nan 8.210 nan 0.000 0.424 160 c N 1.067 119.632 118.600 -0.058 0.000 2.446 160 c HA -0.165 4.396 4.570 -0.014 0.000 0.277 160 c C 2.372 176.462 174.090 -0.000 0.000 1.275 160 c CA 1.382 57.697 56.329 -0.024 0.000 1.727 160 c CB -1.154 41.344 42.510 -0.019 0.000 2.010 160 c HN 0.555 nan 8.230 nan 0.000 0.486 161 D N -0.271 120.139 120.400 0.018 0.000 2.104 161 D HA -0.144 4.487 4.640 -0.014 0.000 0.194 161 D C 1.764 178.100 176.300 0.060 0.000 0.994 161 D CA 1.357 55.376 54.000 0.031 0.000 0.830 161 D CB -0.655 40.184 40.800 0.065 0.000 0.959 161 D HN 0.578 nan 8.370 nan 0.000 0.452 162 F N 1.279 121.210 119.950 -0.031 0.000 2.113 162 F HA -0.092 4.425 4.527 -0.016 0.000 0.297 162 F C 2.214 177.988 175.800 -0.043 0.000 1.103 162 F CA 1.034 59.020 58.000 -0.025 0.000 1.248 162 F CB -0.326 38.674 39.000 0.001 0.000 0.999 162 F HN -0.149 nan 8.300 nan 0.000 0.475 163 I N 0.244 120.783 120.570 -0.052 0.000 2.163 163 I HA -0.316 3.845 4.170 -0.014 0.000 0.243 163 I C 2.692 178.652 176.117 -0.261 0.000 1.085 163 I CA 1.685 62.877 61.300 -0.181 0.000 1.347 163 I CB -0.565 37.398 38.000 -0.062 0.000 1.044 163 I HN 0.117 nan 8.210 nan 0.000 0.408 164 R N 1.210 121.608 120.500 -0.170 0.000 2.080 164 R HA -0.208 4.123 4.340 -0.014 0.000 0.236 164 R C 2.361 178.507 176.300 -0.257 0.000 1.137 164 R CA 1.576 57.566 56.100 -0.183 0.000 0.943 164 R CB -0.049 30.198 30.300 -0.089 0.000 0.846 164 R HN 0.093 nan 8.270 nan 0.000 0.431 165 K N -0.172 120.091 120.400 -0.228 0.000 2.063 165 K HA -0.093 4.219 4.320 -0.014 0.000 0.208 165 K C 2.094 178.505 176.600 -0.316 0.000 1.048 165 K CA 2.003 58.152 56.287 -0.230 0.000 0.928 165 K CB -0.538 31.860 32.500 -0.171 0.000 0.713 165 K HN 0.324 nan 8.250 nan 0.000 0.442 166 T N 2.295 116.585 114.554 -0.441 0.000 2.746 166 T HA -0.084 4.258 4.350 -0.014 0.000 0.267 166 T C 2.073 176.507 174.700 -0.443 0.000 1.039 166 T CA 1.003 62.829 62.100 -0.458 0.000 1.142 166 T CB -0.157 68.358 68.868 -0.589 0.000 0.866 166 T HN 0.099 nan 8.240 nan 0.000 0.444 167 L N 0.749 121.640 121.223 -0.554 0.000 2.027 167 L HA -0.055 4.276 4.340 -0.014 0.000 0.206 167 L C 2.203 178.582 176.870 -0.818 0.000 1.074 167 L CA 1.352 55.668 54.840 -0.874 0.000 0.745 167 L CB -0.576 40.721 42.059 -1.270 0.000 0.898 167 L HN 0.283 nan 8.230 nan 0.000 0.433 168 N N -0.657 117.719 118.700 -0.541 0.000 2.573 168 N HA -0.064 4.668 4.740 -0.014 0.000 0.187 168 N C 1.458 176.862 175.510 -0.177 0.000 1.107 168 N CA 0.693 53.578 53.050 -0.276 0.000 0.918 168 N CB 0.114 38.501 38.487 -0.167 0.000 0.966 168 N HN 0.325 nan 8.380 nan 0.000 0.448 169 A N -0.391 122.296 122.820 -0.222 0.000 1.984 169 A HA 0.432 4.744 4.320 -0.014 0.000 0.203 169 A C 1.368 178.872 177.584 -0.135 0.000 1.292 169 A CA 0.704 52.654 52.037 -0.145 0.000 0.782 169 A CB 0.284 19.196 19.000 -0.147 0.000 0.924 169 A HN 0.218 nan 8.150 nan 0.000 0.475 170 G N -1.209 107.468 108.800 -0.205 0.000 4.973 170 G HA2 0.460 4.412 3.960 -0.014 0.000 0.211 170 G HA3 0.460 4.412 3.960 -0.014 0.000 0.211 170 G C 0.650 175.405 174.900 -0.242 0.000 0.784 170 G CA 0.774 45.775 45.100 -0.166 0.000 0.657 170 G HN 0.623 nan 8.290 nan 0.000 0.480 171 A N 0.022 122.591 122.820 -0.419 0.000 1.978 171 A HA 0.018 4.330 4.320 -0.014 0.000 0.220 171 A C 1.623 178.966 177.584 -0.400 0.000 1.170 171 A CA 1.369 53.053 52.037 -0.587 0.000 0.636 171 A CB -0.300 18.051 19.000 -1.081 0.000 0.810 171 A HN 0.490 nan 8.150 nan 0.000 0.448 172 Y N 0.496 120.798 120.300 0.003 0.000 2.458 172 Y HA 0.176 4.718 4.550 -0.014 0.000 0.256 172 Y C 1.523 177.340 175.900 -0.139 0.000 1.159 172 Y CA -0.436 57.670 58.100 0.010 0.000 1.261 172 Y CB -0.445 38.070 38.460 0.091 0.000 1.119 172 Y HN 0.296 nan 8.280 nan 0.000 0.524 173 S N 0.510 116.202 115.700 -0.013 0.000 2.560 173 S HA -0.033 4.429 4.470 -0.014 0.000 0.284 173 S C 1.490 176.081 174.600 -0.016 0.000 1.327 173 S CA -0.462 57.707 58.200 -0.052 0.000 1.055 173 S CB 1.208 64.381 63.200 -0.044 0.000 0.868 173 S HN 0.470 nan 8.310 nan 0.000 0.506 174 K N 1.835 122.227 120.400 -0.013 0.000 2.063 174 K HA -0.118 4.193 4.320 -0.014 0.000 0.208 174 K C 1.901 178.522 176.600 0.035 0.000 1.048 174 K CA 1.644 57.949 56.287 0.029 0.000 0.928 174 K CB -0.489 32.032 32.500 0.034 0.000 0.713 174 K HN 0.575 nan 8.250 nan 0.000 0.442 175 V N 0.454 120.380 119.914 0.019 0.000 2.407 175 V HA -0.192 3.919 4.120 -0.014 0.000 0.248 175 V C 1.978 178.090 176.094 0.030 0.000 1.055 175 V CA 1.735 64.049 62.300 0.024 0.000 1.049 175 V CB 0.096 31.927 31.823 0.014 0.000 0.662 175 V HN 0.230 nan 8.190 nan 0.000 0.455 176 V N -0.506 119.414 119.914 0.011 0.000 2.302 176 V HA -0.175 3.936 4.120 -0.014 0.000 0.243 176 V C 2.589 178.700 176.094 0.028 0.000 1.036 176 V CA 1.853 64.155 62.300 0.003 0.000 1.020 176 V CB -0.791 30.992 31.823 -0.067 0.000 0.657 176 V HN 0.464 nan 8.190 nan 0.000 0.453 177 Q N 0.546 120.372 119.800 0.043 0.000 2.096 177 Q HA -0.264 4.068 4.340 -0.014 0.000 0.208 177 Q C 2.390 178.448 176.000 0.096 0.000 0.993 177 Q CA 2.629 58.488 55.803 0.093 0.000 0.862 177 Q CB -0.561 28.266 28.738 0.148 0.000 0.915 177 Q HN 0.852 nan 8.270 nan 0.000 0.416 178 E N 0.735 120.987 120.200 0.086 0.000 2.418 178 E HA -0.117 4.225 4.350 -0.014 0.000 0.197 178 E C 1.634 178.285 176.600 0.084 0.000 1.026 178 E CA 0.970 57.420 56.400 0.083 0.000 0.862 178 E CB -0.129 29.614 29.700 0.072 0.000 0.799 178 E HN 0.406 nan 8.360 nan 0.000 0.518 179 R N -2.269 118.290 120.500 0.098 0.000 2.507 179 R HA 0.283 4.614 4.340 -0.014 0.000 0.230 179 R C -0.181 176.237 176.300 0.197 0.000 0.897 179 R CA -0.315 55.870 56.100 0.141 0.000 1.006 179 R CB 0.495 30.881 30.300 0.143 0.000 1.341 179 R HN 0.313 nan 8.270 nan 0.000 0.604 180 L N 1.520 122.825 121.223 0.137 0.000 2.280 180 L HA 0.255 4.586 4.340 -0.014 0.000 0.287 180 L C 1.007 177.882 176.870 0.007 0.000 1.023 180 L CA -0.112 54.784 54.840 0.094 0.000 0.819 180 L CB 1.682 43.772 42.059 0.052 0.000 1.212 180 L HN -0.196 nan 8.230 nan 0.000 0.420 181 V N 3.715 123.621 119.914 -0.013 0.000 2.255 181 V HA -0.298 3.813 4.120 -0.014 0.000 0.247 181 V C 1.999 178.018 176.094 -0.125 0.000 1.051 181 V CA 2.014 64.310 62.300 -0.008 0.000 1.018 181 V CB -0.579 31.278 31.823 0.058 0.000 0.641 181 V HN 0.897 nan 8.190 nan 0.000 0.445 182 Q N 0.058 119.720 119.800 -0.230 0.000 2.170 182 Q HA -0.076 4.256 4.340 -0.014 0.000 0.203 182 Q C 2.238 178.002 176.000 -0.393 0.000 0.976 182 Q CA 1.712 57.189 55.803 -0.544 0.000 0.858 182 Q CB -0.724 27.881 28.738 -0.221 0.000 0.907 182 Q HN 0.681 nan 8.270 nan 0.000 0.433 183 A N 0.646 123.356 122.820 -0.184 0.000 1.969 183 A HA -0.196 4.115 4.320 -0.014 0.000 0.218 183 A C 1.726 179.370 177.584 0.100 0.000 1.169 183 A CA 1.356 53.342 52.037 -0.085 0.000 0.635 183 A CB -0.303 18.617 19.000 -0.133 0.000 0.810 183 A HN 0.381 nan 8.150 nan 0.000 0.445 184 E N -1.478 118.780 120.200 0.097 0.000 2.418 184 E HA -0.114 4.228 4.350 -0.014 0.000 0.197 184 E C 0.587 177.489 176.600 0.503 0.000 1.026 184 E CA 1.086 57.660 56.400 0.291 0.000 0.862 184 E CB -0.133 29.704 29.700 0.228 0.000 0.799 184 E HN 1.027 nan 8.360 nan 0.000 0.518 185 Y N -3.163 117.385 120.300 0.414 0.000 2.682 185 Y HA 0.259 4.801 4.550 -0.013 0.000 0.251 185 Y C -0.127 175.989 175.900 0.359 0.000 1.172 185 Y CA -1.344 56.989 58.100 0.389 0.000 1.186 185 Y CB -0.545 38.111 38.460 0.328 0.000 1.216 185 Y HN -0.018 nan 8.280 nan 0.000 0.540 186 W N 4.039 125.417 121.300 0.130 0.000 2.253 186 W HA 0.251 4.905 4.660 -0.010 0.000 0.322 186 W C -1.079 175.638 176.519 0.330 0.000 1.342 186 W CA 0.435 57.882 57.345 0.170 0.000 1.218 186 W CB 0.389 29.841 29.460 -0.013 0.000 1.205 186 W HN 0.399 nan 8.180 nan 0.000 0.551 187 H N 5.107 124.043 119.070 -0.223 0.000 2.953 187 H HA 0.060 4.608 4.556 -0.014 0.000 0.290 187 H C -0.891 174.234 175.328 -0.339 0.000 1.113 187 H CA -0.731 55.028 56.048 -0.482 0.000 1.454 187 H CB 0.642 29.905 29.762 -0.832 0.000 1.525 187 H HN 0.254 nan 8.280 nan 0.000 0.505 188 D N 6.593 127.043 120.400 0.084 0.000 2.325 188 D HA 0.050 4.682 4.640 -0.014 0.000 0.251 188 D C -1.616 174.531 176.300 -0.255 0.000 1.196 188 D CA -2.176 51.657 54.000 -0.278 0.000 0.866 188 D CB 1.998 42.980 40.800 0.303 0.000 1.101 188 D HN 0.404 nan 8.370 nan 0.000 0.476 189 P HA 0.020 nan 4.420 nan 0.000 0.226 189 P C 1.638 178.845 177.300 -0.154 0.000 1.161 189 P CA 0.405 63.367 63.100 -0.231 0.000 0.804 189 P CB 0.597 32.135 31.700 -0.271 0.000 0.829 190 I N -0.353 120.074 120.570 -0.239 0.000 2.617 190 I HA -0.043 4.119 4.170 -0.014 0.000 0.256 190 I C 1.314 177.437 176.117 0.010 0.000 1.167 190 I CA 1.117 62.368 61.300 -0.082 0.000 1.469 190 I CB -0.249 37.721 38.000 -0.050 0.000 1.098 190 I HN -0.183 nan 8.210 nan 0.000 0.436 191 K N 0.643 121.068 120.400 0.043 0.000 3.174 191 K HA 0.101 4.413 4.320 -0.014 0.000 0.207 191 K C 0.694 177.368 176.600 0.122 0.000 1.190 191 K CA -0.055 56.298 56.287 0.110 0.000 1.054 191 K CB 0.820 33.434 32.500 0.191 0.000 1.154 191 K HN -0.062 nan 8.250 nan 0.000 0.495 192 E N 1.657 121.925 120.200 0.113 0.000 2.085 192 E HA -0.246 4.095 4.350 -0.014 0.000 0.194 192 E C 1.823 178.501 176.600 0.129 0.000 0.994 192 E CA 2.530 59.040 56.400 0.185 0.000 0.801 192 E CB 0.072 29.870 29.700 0.163 0.000 0.743 192 E HN 0.515 nan 8.360 nan 0.000 0.453 193 D N -0.333 120.101 120.400 0.057 0.000 2.123 193 D HA -0.140 4.491 4.640 -0.014 0.000 0.196 193 D C 2.081 178.341 176.300 -0.067 0.000 0.992 193 D CA 1.935 55.931 54.000 -0.007 0.000 0.833 193 D CB -0.801 39.999 40.800 0.001 0.000 0.954 193 D HN 0.132 nan 8.370 nan 0.000 0.455 194 V N -0.284 119.613 119.914 -0.029 0.000 2.427 194 V HA -0.146 3.966 4.120 -0.014 0.000 0.248 194 V C 2.401 178.327 176.094 -0.281 0.000 1.051 194 V CA 1.710 63.971 62.300 -0.065 0.000 1.048 194 V CB -0.823 31.041 31.823 0.069 0.000 0.666 194 V HN 0.710 nan 8.190 nan 0.000 0.456 195 Y N 1.735 121.788 120.300 -0.412 0.000 2.145 195 Y HA -0.206 4.335 4.550 -0.015 0.000 0.286 195 Y C 2.685 178.419 175.900 -0.278 0.000 1.145 195 Y CA 1.645 59.441 58.100 -0.506 0.000 1.148 195 Y CB -0.431 37.928 38.460 -0.169 0.000 0.981 195 Y HN 0.059 nan 8.280 nan 0.000 0.507 196 R N 0.182 120.314 120.500 -0.612 0.000 2.105 196 R HA -0.196 4.135 4.340 -0.014 0.000 0.239 196 R C 2.201 178.235 176.300 -0.442 0.000 1.135 196 R CA 1.342 57.073 56.100 -0.616 0.000 0.967 196 R CB -0.575 29.547 30.300 -0.298 0.000 0.861 196 R HN 0.439 nan 8.270 nan 0.000 0.442 197 N N 0.320 118.783 118.700 -0.396 0.000 2.171 197 N HA -0.128 4.603 4.740 -0.014 0.000 0.184 197 N C 1.172 176.406 175.510 -0.460 0.000 1.021 197 N CA 1.473 54.257 53.050 -0.443 0.000 0.854 197 N CB 0.147 38.296 38.487 -0.563 0.000 0.994 197 N HN 0.417 nan 8.380 nan 0.000 0.426 198 H N -1.399 117.566 119.070 -0.175 0.000 2.681 198 H HA 0.215 4.763 4.556 -0.013 0.000 0.268 198 H C 0.338 175.697 175.328 0.051 0.000 0.967 198 H CA -0.144 55.879 56.048 -0.042 0.000 1.233 198 H CB 0.319 30.091 29.762 0.016 0.000 1.445 198 H HN -0.019 nan 8.280 nan 0.000 0.494 199 S N 1.897 117.655 115.700 0.096 0.000 2.509 199 S HA -0.007 4.455 4.470 -0.014 0.000 0.287 199 S C 1.380 176.076 174.600 0.160 0.000 1.248 199 S CA -0.460 57.877 58.200 0.230 0.000 1.089 199 S CB -0.152 63.166 63.200 0.197 0.000 0.900 199 S HN 0.504 nan 8.310 nan 0.000 0.496 200 I N 2.715 123.427 120.570 0.236 0.000 3.684 200 I HA 0.274 4.436 4.170 -0.014 0.000 0.304 200 I C 0.855 177.146 176.117 0.290 0.000 1.278 200 I CA 0.424 61.848 61.300 0.208 0.000 1.272 200 I CB -0.154 37.960 38.000 0.190 0.000 1.029 200 I HN 0.631 nan 8.210 nan 0.000 0.458 201 F N 0.566 120.603 119.950 0.145 0.000 2.017 201 F HA 0.259 4.779 4.527 -0.012 0.000 0.245 201 F C 1.494 177.389 175.800 0.158 0.000 1.060 201 F CA 0.050 58.140 58.000 0.149 0.000 1.231 201 F CB -0.224 38.882 39.000 0.176 0.000 1.527 201 F HN -0.086 nan 8.300 nan 0.000 0.636 202 L N 1.675 122.986 121.223 0.146 0.000 2.046 202 L HA 0.053 4.384 4.340 -0.014 0.000 0.208 202 L C 2.292 179.155 176.870 -0.012 0.000 1.077 202 L CA 2.343 57.187 54.840 0.007 0.000 0.747 202 L CB -1.087 41.154 42.059 0.304 0.000 0.896 202 L HN 0.317 nan 8.230 nan 0.000 0.432 203 A N -1.227 121.579 122.820 -0.024 0.000 2.015 203 A HA -0.235 4.077 4.320 -0.014 0.000 0.219 203 A C 1.971 179.493 177.584 -0.104 0.000 1.163 203 A CA 1.711 53.619 52.037 -0.216 0.000 0.646 203 A CB -0.738 17.966 19.000 -0.493 0.000 0.806 203 A HN 0.597 nan 8.150 nan 0.000 0.448 204 D N 0.462 120.831 120.400 -0.051 0.000 2.106 204 D HA -0.114 4.517 4.640 -0.014 0.000 0.203 204 D C 1.792 178.164 176.300 0.120 0.000 0.977 204 D CA 1.525 55.552 54.000 0.045 0.000 0.844 204 D CB -0.324 40.531 40.800 0.091 0.000 1.002 204 D HN 0.520 nan 8.370 nan 0.000 0.461 205 I N -1.924 118.588 120.570 -0.097 0.000 2.756 205 I HA 0.021 4.183 4.170 -0.014 0.000 0.262 205 I C 0.697 176.791 176.117 -0.039 0.000 1.225 205 I CA 0.936 62.109 61.300 -0.211 0.000 1.472 205 I CB -0.319 37.390 38.000 -0.485 0.000 1.094 205 I HN -0.151 nan 8.210 nan 0.000 0.454 206 N N 1.315 120.027 118.700 0.020 0.000 2.235 206 N HA 0.041 4.772 4.740 -0.014 0.000 0.209 206 N C -0.220 175.343 175.510 0.088 0.000 1.122 206 N CA 0.084 53.198 53.050 0.107 0.000 0.845 206 N CB 0.130 38.699 38.487 0.136 0.000 1.004 206 N HN 0.284 nan 8.380 nan 0.000 0.499 207 Q N -0.459 119.392 119.800 0.085 0.000 2.475 207 Q HA -0.218 4.114 4.340 -0.014 0.000 0.280 207 Q C 0.039 176.042 176.000 0.004 0.000 1.234 207 Q CA 0.583 56.416 55.803 0.051 0.000 0.873 207 Q CB -1.544 27.227 28.738 0.054 0.000 1.256 207 Q HN 0.489 nan 8.270 nan 0.000 0.475 208 E N -0.145 120.036 120.200 -0.032 0.000 2.285 208 E HA -0.030 4.312 4.350 -0.014 0.000 0.194 208 E C 1.735 178.279 176.600 -0.094 0.000 0.997 208 E CA 0.545 56.900 56.400 -0.075 0.000 0.845 208 E CB 0.172 29.764 29.700 -0.179 0.000 0.782 208 E HN 0.428 nan 8.360 nan 0.000 0.491 209 R N -0.443 120.003 120.500 -0.090 0.000 2.103 209 R HA 0.147 4.479 4.340 -0.014 0.000 0.212 209 R C 1.004 177.266 176.300 -0.063 0.000 1.107 209 R CA 0.978 57.026 56.100 -0.087 0.000 1.025 209 R CB 0.542 30.788 30.300 -0.089 0.000 0.929 209 R HN 0.079 nan 8.270 nan 0.000 0.456 210 G N -0.859 107.907 108.800 -0.056 0.000 2.663 210 G HA2 0.395 4.346 3.960 -0.014 0.000 0.299 210 G HA3 0.395 4.346 3.960 -0.014 0.000 0.299 210 G C -1.398 173.471 174.900 -0.053 0.000 1.372 210 G CA -0.791 44.277 45.100 -0.054 0.000 0.781 210 G HN 0.007 nan 8.290 nan 0.000 0.491 211 I N 2.296 122.832 120.570 -0.056 0.000 2.313 211 I HA 0.155 4.316 4.170 -0.014 0.000 0.286 211 I C 0.069 176.127 176.117 -0.099 0.000 1.091 211 I CA -0.717 60.551 61.300 -0.055 0.000 1.216 211 I CB 0.951 38.928 38.000 -0.037 0.000 1.434 211 I HN 0.304 nan 8.210 nan 0.000 0.487 212 N N 5.143 123.739 118.700 -0.174 0.000 2.412 212 N HA -0.050 4.682 4.740 -0.014 0.000 0.279 212 N C 1.118 176.525 175.510 -0.171 0.000 1.287 212 N CA 0.742 53.611 53.050 -0.302 0.000 0.948 212 N CB 0.998 39.008 38.487 -0.794 0.000 1.255 212 N HN 0.701 nan 8.380 nan 0.000 0.485 213 E N 2.026 122.160 120.200 -0.110 0.000 2.265 213 E HA -0.163 4.178 4.350 -0.014 0.000 0.196 213 E C 1.748 178.338 176.600 -0.018 0.000 0.996 213 E CA 1.629 57.999 56.400 -0.050 0.000 0.832 213 E CB -0.525 29.148 29.700 -0.044 0.000 0.756 213 E HN 0.807 nan 8.360 nan 0.000 0.491 214 S N -1.250 114.436 115.700 -0.024 0.000 2.486 214 S HA 0.015 4.476 4.470 -0.014 0.000 0.220 214 S C 1.889 176.581 174.600 0.153 0.000 1.011 214 S CA 0.497 58.721 58.200 0.039 0.000 0.921 214 S CB -0.324 62.893 63.200 0.029 0.000 0.785 214 S HN 0.483 nan 8.310 nan 0.000 0.517 215 Y N 2.730 123.019 120.300 -0.018 0.000 2.097 215 Y HA -0.021 4.520 4.550 -0.015 0.000 0.282 215 Y C 2.556 178.436 175.900 -0.034 0.000 1.152 215 Y CA 0.962 59.049 58.100 -0.023 0.000 1.136 215 Y CB -0.995 37.451 38.460 -0.023 0.000 0.975 215 Y HN 0.347 nan 8.280 nan 0.000 0.498 216 K N 0.367 120.853 120.400 0.142 0.000 2.001 216 K HA -0.239 4.072 4.320 -0.014 0.000 0.214 216 K C 2.569 179.181 176.600 0.019 0.000 1.050 216 K CA 2.331 58.646 56.287 0.046 0.000 0.934 216 K CB -0.184 32.327 32.500 0.019 0.000 0.718 216 K HN -0.009 nan 8.250 nan 0.000 0.443 217 K N 0.654 121.068 120.400 0.023 0.000 2.103 217 K HA -0.106 4.206 4.320 -0.014 0.000 0.207 217 K C 1.854 178.459 176.600 0.008 0.000 1.048 217 K CA 1.877 58.170 56.287 0.009 0.000 0.930 217 K CB -0.598 31.908 32.500 0.011 0.000 0.716 217 K HN 0.426 nan 8.250 nan 0.000 0.444 218 N N 0.205 118.920 118.700 0.026 0.000 2.171 218 N HA 0.000 4.732 4.740 -0.014 0.000 0.184 218 N C 1.019 176.509 175.510 -0.033 0.000 1.021 218 N CA 0.606 53.662 53.050 0.010 0.000 0.854 218 N CB -0.546 37.965 38.487 0.040 0.000 0.994 218 N HN 0.257 nan 8.380 nan 0.000 0.426 222 L N 1.358 122.545 121.223 -0.061 0.000 2.456 222 L HA 0.187 4.519 4.340 -0.014 0.000 0.272 222 L C 1.527 178.377 176.870 -0.032 0.000 1.189 222 L CA -0.643 54.157 54.840 -0.065 0.000 0.846 222 L CB 0.501 42.506 42.059 -0.089 0.000 1.111 222 L HN 0.128 nan 8.230 nan 0.000 0.475 223 K N 0.907 121.294 120.400 -0.022 0.000 2.076 223 K HA 0.037 4.349 4.320 -0.014 0.000 0.204 223 K C 0.141 176.754 176.600 0.022 0.000 1.051 223 K CA 0.777 57.066 56.287 0.004 0.000 0.949 223 K CB -0.040 32.469 32.500 0.015 0.000 0.726 223 K HN 0.292 nan 8.250 nan 0.000 0.443 224 K N 0.374 120.783 120.400 0.016 0.000 2.525 224 K HA 0.319 4.631 4.320 -0.014 0.000 0.254 224 K C -1.760 174.832 176.600 -0.014 0.000 0.934 224 K CA -0.850 55.433 56.287 -0.008 0.000 0.802 224 K CB 1.601 34.111 32.500 0.017 0.000 1.295 224 K HN 0.119 nan 8.250 nan 0.000 0.433 225 F N 2.998 122.803 119.950 -0.242 0.000 2.430 225 F HA 0.617 5.135 4.527 -0.014 0.000 0.362 225 F C -0.581 174.986 175.800 -0.389 0.000 1.103 225 F CA -1.387 56.450 58.000 -0.273 0.000 1.045 225 F CB 0.229 39.097 39.000 -0.220 0.000 1.276 225 F HN 0.313 nan 8.300 nan 0.000 0.444 229 K N 3.706 123.978 120.400 -0.214 0.000 2.221 229 K HA 0.773 5.085 4.320 -0.014 0.000 0.258 229 K C -1.604 174.651 176.600 -0.574 0.000 0.944 229 K CA -0.554 55.466 56.287 -0.445 0.000 0.823 229 K CB 1.309 33.190 32.500 -1.032 0.000 1.113 229 K HN 0.447 nan 8.250 nan 0.000 0.431 230 F N 5.194 125.018 119.950 -0.210 0.000 2.385 230 F HA 0.271 4.790 4.527 -0.014 0.000 0.360 230 F C 0.975 176.661 175.800 -0.190 0.000 1.122 230 F CA -0.690 57.199 58.000 -0.186 0.000 1.090 230 F CB 1.062 39.991 39.000 -0.117 0.000 1.150 230 F HN 0.452 nan 8.300 nan 0.000 0.472 231 L N 1.985 123.164 121.223 -0.072 0.000 2.291 231 L HA -0.106 4.225 4.340 -0.014 0.000 0.214 231 L C 1.490 178.330 176.870 -0.050 0.000 1.120 231 L CA 0.895 55.673 54.840 -0.104 0.000 0.799 231 L CB -0.274 41.713 42.059 -0.120 0.000 0.925 231 L HN 0.559 nan 8.230 nan 0.000 0.446 232 N N -0.494 118.204 118.700 -0.004 0.000 2.320 232 N HA -0.013 4.719 4.740 -0.014 0.000 0.237 232 N C -0.210 175.300 175.510 0.000 0.000 1.129 232 N CA -0.082 52.963 53.050 -0.009 0.000 0.854 232 N CB -0.030 38.450 38.487 -0.011 0.000 1.083 232 N HN 0.044 nan 8.380 nan 0.000 0.504 233 D N -0.093 120.321 120.400 0.022 0.000 2.450 233 D HA -0.003 4.628 4.640 -0.014 0.000 0.247 233 D C 0.434 176.717 176.300 -0.029 0.000 1.162 233 D CA 0.391 54.403 54.000 0.021 0.000 0.879 233 D CB 0.761 41.608 40.800 0.078 0.000 1.163 233 D HN 0.336 nan 8.370 nan 0.000 0.472 234 S N 3.033 118.705 115.700 -0.047 0.000 2.593 234 S HA 0.151 4.612 4.470 -0.014 0.000 0.236 234 S C 1.490 176.038 174.600 -0.086 0.000 0.991 234 S CA -0.552 57.614 58.200 -0.058 0.000 0.963 234 S CB 0.303 63.476 63.200 -0.046 0.000 0.865 234 S HN 0.484 nan 8.310 nan 0.000 0.488 235 I N 0.757 121.239 120.570 -0.147 0.000 2.947 235 I HA 0.226 4.388 4.170 -0.014 0.000 0.263 235 I C 0.250 176.247 176.117 -0.200 0.000 1.130 235 I CA 0.538 61.703 61.300 -0.225 0.000 1.448 235 I CB -0.022 37.681 38.000 -0.496 0.000 1.222 235 I HN 0.148 nan 8.210 nan 0.000 0.453 236 V N 3.488 123.280 119.914 -0.204 0.000 2.385 236 V HA 0.185 4.296 4.120 -0.014 0.000 0.269 236 V C -0.488 175.563 176.094 -0.071 0.000 1.043 236 V CA -0.281 61.946 62.300 -0.122 0.000 0.906 236 V CB 1.255 33.025 31.823 -0.088 0.000 0.995 236 V HN 0.172 nan 8.190 nan 0.000 0.467 237 D N 7.545 127.921 120.400 -0.039 0.000 2.440 237 D HA 0.430 5.061 4.640 -0.014 0.000 0.239 237 D C -2.665 173.615 176.300 -0.032 0.000 1.084 237 D CA -1.825 52.152 54.000 -0.037 0.000 0.843 237 D CB 2.786 43.580 40.800 -0.010 0.000 1.097 237 D HN 0.261 nan 8.370 nan 0.000 0.531 238 P HA 0.059 nan 4.420 nan 0.000 0.286 238 P C 0.958 178.137 177.300 -0.203 0.000 1.261 238 P CA -0.579 62.312 63.100 -0.349 0.000 0.821 238 P CB 2.085 33.234 31.700 -0.918 0.000 1.013 239 V N 1.697 121.509 119.914 -0.170 0.000 2.568 239 V HA -0.218 3.893 4.120 -0.014 0.000 0.253 239 V C 1.707 177.721 176.094 -0.133 0.000 1.072 239 V CA 2.321 64.547 62.300 -0.123 0.000 1.084 239 V CB -1.266 30.482 31.823 -0.126 0.000 0.676 239 V HN 0.513 nan 8.190 nan 0.000 0.469 240 D N -0.760 119.547 120.400 -0.154 0.000 2.310 240 D HA -0.119 4.512 4.640 -0.014 0.000 0.212 240 D C 2.279 178.623 176.300 0.073 0.000 0.965 240 D CA 1.181 55.137 54.000 -0.073 0.000 0.879 240 D CB -0.111 40.653 40.800 -0.060 0.000 0.921 240 D HN 0.476 nan 8.370 nan 0.000 0.510 241 S N -0.303 115.437 115.700 0.067 0.000 2.420 241 S HA -0.213 4.249 4.470 -0.014 0.000 0.237 241 S C 1.552 176.221 174.600 0.116 0.000 1.023 241 S CA 1.194 59.481 58.200 0.144 0.000 0.991 241 S CB -0.216 63.073 63.200 0.147 0.000 0.792 241 S HN 0.362 nan 8.310 nan 0.000 0.488 242 E N -1.300 118.957 120.200 0.095 0.000 2.347 242 E HA -0.090 4.252 4.350 -0.014 0.000 0.196 242 E C 0.282 177.113 176.600 0.386 0.000 1.008 242 E CA 0.563 57.049 56.400 0.143 0.000 0.852 242 E CB 0.034 29.762 29.700 0.047 0.000 0.783 242 E HN 0.635 nan 8.360 nan 0.000 0.505 243 W N -0.406 120.990 121.300 0.160 0.000 2.693 243 W HA 0.273 4.924 4.660 -0.014 0.000 0.415 243 W C -0.438 176.309 176.519 0.381 0.000 0.932 243 W CA -1.339 56.169 57.345 0.273 0.000 2.200 243 W CB -0.489 29.118 29.460 0.245 0.000 1.188 243 W HN -0.047 nan 8.180 nan 0.000 0.665 244 F N -0.151 120.021 119.950 0.371 0.000 3.057 244 F HA -0.204 4.315 4.527 -0.014 0.000 0.287 244 F C 1.083 177.024 175.800 0.234 0.000 0.834 244 F CA 0.757 58.928 58.000 0.285 0.000 1.147 244 F CB -1.148 37.989 39.000 0.227 0.000 1.245 244 F HN -0.011 nan 8.300 nan 0.000 0.509 245 G N -0.792 108.249 108.800 0.402 0.000 2.552 245 G HA2 0.612 4.563 3.960 -0.014 0.000 0.318 245 G HA3 0.612 4.563 3.960 -0.014 0.000 0.318 245 G C -1.346 173.747 174.900 0.322 0.000 1.240 245 G CA -0.259 45.012 45.100 0.285 0.000 1.002 245 G HN 0.198 nan 8.290 nan 0.000 0.493 246 F N -2.459 117.477 119.950 -0.024 0.000 2.858 246 F HA 0.461 4.980 4.527 -0.014 0.000 0.319 246 F C -1.216 174.475 175.800 -0.182 0.000 1.166 246 F CA -1.486 56.428 58.000 -0.143 0.000 0.899 246 F CB 0.696 39.646 39.000 -0.082 0.000 1.332 246 F HN 0.469 nan 8.300 nan 0.000 0.461 247 Y N 2.627 122.498 120.300 -0.716 0.000 2.805 247 Y HA 0.138 4.679 4.550 -0.015 0.000 0.337 247 Y C 0.951 176.784 175.900 -0.111 0.000 1.252 247 Y CA 0.439 58.285 58.100 -0.424 0.000 1.515 247 Y CB 0.199 38.300 38.460 -0.597 0.000 1.305 247 Y HN 0.312 nan 8.280 nan 0.000 0.600 248 R N 1.569 122.134 120.500 0.107 0.000 2.537 248 R HA 0.080 4.411 4.340 -0.014 0.000 0.280 248 R C 0.198 176.547 176.300 0.082 0.000 1.058 248 R CA -0.124 56.031 56.100 0.090 0.000 1.057 248 R CB 0.430 30.765 30.300 0.059 0.000 0.973 248 R HN 0.727 nan 8.270 nan 0.000 0.438 249 S N 1.760 117.517 115.700 0.095 0.000 2.537 249 S HA 0.268 4.729 4.470 -0.014 0.000 0.286 249 S C 0.995 175.619 174.600 0.039 0.000 1.299 249 S CA 1.195 59.445 58.200 0.083 0.000 1.067 249 S CB 0.659 63.922 63.200 0.105 0.000 0.864 249 S HN 0.852 nan 8.310 nan 0.000 0.494 250 G N 3.194 112.000 108.800 0.011 0.000 2.232 250 G HA2 -0.177 3.774 3.960 -0.014 0.000 0.226 250 G HA3 -0.177 3.774 3.960 -0.014 0.000 0.226 250 G C -0.224 174.657 174.900 -0.031 0.000 0.996 250 G CA 0.416 45.514 45.100 -0.002 0.000 0.626 250 G HN 0.993 nan 8.290 nan 0.000 0.509 251 Q N -2.028 117.737 119.800 -0.058 0.000 2.857 251 Q HA 0.872 5.204 4.340 -0.014 0.000 0.319 251 Q C -0.112 175.762 176.000 -0.209 0.000 0.963 251 Q CA -0.049 55.699 55.803 -0.092 0.000 0.770 251 Q CB 1.194 29.902 28.738 -0.049 0.000 1.492 251 Q HN 1.427 nan 8.270 nan 0.000 0.493 252 A N -1.500 121.150 122.820 -0.283 0.000 2.573 252 A HA 0.615 4.927 4.320 -0.014 0.000 0.269 252 A C 0.551 177.796 177.584 -0.566 0.000 0.901 252 A CA 0.335 51.938 52.037 -0.722 0.000 1.066 252 A CB -0.613 18.058 19.000 -0.549 0.000 1.221 252 A HN 0.724 nan 8.150 nan 0.000 0.483 253 K N -0.425 119.888 120.400 -0.144 0.000 2.309 253 K HA 0.628 4.939 4.320 -0.014 0.000 0.210 253 K C 0.791 177.492 176.600 0.167 0.000 1.114 253 K CA 1.260 57.563 56.287 0.027 0.000 0.912 253 K CB -0.536 31.963 32.500 -0.001 0.000 1.198 253 K HN 0.974 nan 8.250 nan 0.000 0.471 254 E N 1.404 121.679 120.200 0.124 0.000 2.249 254 E HA 0.507 4.849 4.350 -0.014 0.000 0.280 254 E C 0.251 176.910 176.600 0.098 0.000 1.016 254 E CA -0.109 56.342 56.400 0.086 0.000 0.830 254 E CB 0.557 30.281 29.700 0.039 0.000 1.081 254 E HN 0.723 nan 8.360 nan 0.000 0.395 255 T N -1.765 112.776 114.554 -0.021 0.000 2.948 255 T HA 0.765 5.106 4.350 -0.014 0.000 0.285 255 T C 0.397 175.067 174.700 -0.050 0.000 1.019 255 T CA -0.331 61.694 62.100 -0.124 0.000 1.013 255 T CB 0.491 69.188 68.868 -0.285 0.000 1.117 255 T HN 1.080 nan 8.240 nan 0.000 0.533 256 I N -1.827 118.726 120.570 -0.028 0.000 2.686 256 I HA 0.645 4.807 4.170 -0.014 0.000 0.295 256 I C -3.043 173.088 176.117 0.024 0.000 1.114 256 I CA -3.127 58.176 61.300 0.005 0.000 1.038 256 I CB 2.586 40.603 38.000 0.028 0.000 1.238 256 I HN 0.401 nan 8.210 nan 0.000 0.420 257 P HA 0.075 nan 4.420 nan 0.000 0.274 257 P C 0.750 178.041 177.300 -0.016 0.000 1.246 257 P CA -0.476 62.629 63.100 0.009 0.000 0.795 257 P CB 1.256 32.925 31.700 -0.053 0.000 1.006 258 L N 1.979 123.202 121.223 -0.000 0.000 2.010 258 L HA -0.269 4.062 4.340 -0.014 0.000 0.219 258 L C 2.007 178.703 176.870 -0.290 0.000 1.077 258 L CA 2.273 57.086 54.840 -0.046 0.000 0.773 258 L CB -1.742 40.300 42.059 -0.030 0.000 0.892 258 L HN 0.315 nan 8.230 nan 0.000 0.436 259 Q N -0.567 118.895 119.800 -0.562 0.000 2.482 259 Q HA -0.035 4.297 4.340 -0.014 0.000 0.209 259 Q C 1.515 177.329 176.000 -0.311 0.000 0.961 259 Q CA 0.926 56.166 55.803 -0.938 0.000 0.945 259 Q CB 0.022 28.228 28.738 -0.887 0.000 1.012 259 Q HN 0.658 nan 8.270 nan 0.000 0.515 260 E N -0.357 119.760 120.200 -0.139 0.000 2.498 260 E HA 0.035 4.377 4.350 -0.014 0.000 0.203 260 E C -0.050 176.575 176.600 0.041 0.000 1.013 260 E CA 0.160 56.547 56.400 -0.021 0.000 0.927 260 E CB 0.716 30.404 29.700 -0.021 0.000 1.012 260 E HN 0.290 nan 8.360 nan 0.000 0.482 261 T N -1.143 113.448 114.554 0.062 0.000 2.913 261 T HA 0.096 4.438 4.350 -0.014 0.000 0.287 261 T C 1.485 176.262 174.700 0.128 0.000 1.008 261 T CA -0.190 61.977 62.100 0.111 0.000 1.067 261 T CB 1.738 70.693 68.868 0.144 0.000 0.996 261 T HN -0.022 nan 8.240 nan 0.000 0.513 262 S N 1.708 117.475 115.700 0.112 0.000 2.419 262 S HA -0.141 4.320 4.470 -0.014 0.000 0.233 262 S C 1.903 176.555 174.600 0.088 0.000 1.016 262 S CA 0.723 58.978 58.200 0.092 0.000 0.974 262 S CB -0.836 62.410 63.200 0.076 0.000 0.786 262 S HN 0.627 nan 8.310 nan 0.000 0.492 263 L N 0.179 121.465 121.223 0.106 0.000 2.127 263 L HA -0.003 4.329 4.340 -0.014 0.000 0.211 263 L C 2.131 179.040 176.870 0.064 0.000 1.089 263 L CA 1.714 56.601 54.840 0.078 0.000 0.757 263 L CB -0.861 41.253 42.059 0.092 0.000 0.899 263 L HN 0.457 nan 8.230 nan 0.000 0.434 264 Y N -1.104 119.173 120.300 -0.040 0.000 2.396 264 Y HA -0.055 4.487 4.550 -0.014 0.000 0.292 264 Y C 2.388 178.269 175.900 -0.031 0.000 1.128 264 Y CA 1.390 59.457 58.100 -0.055 0.000 1.194 264 Y CB -0.258 38.170 38.460 -0.052 0.000 1.124 264 Y HN 0.085 nan 8.280 nan 0.000 0.543 265 T N 0.722 115.369 114.554 0.155 0.000 2.570 265 T HA -0.310 4.032 4.350 -0.014 0.000 0.266 265 T C 1.459 176.150 174.700 -0.015 0.000 1.071 265 T CA 2.395 64.536 62.100 0.069 0.000 1.172 265 T CB -0.347 68.563 68.868 0.070 0.000 0.864 265 T HN 0.436 nan 8.240 nan 0.000 0.421 266 Q N 0.329 120.122 119.800 -0.011 0.000 2.403 266 Q HA 0.109 4.441 4.340 -0.014 0.000 0.203 266 Q C 0.153 176.117 176.000 -0.061 0.000 0.932 266 Q CA 0.037 55.823 55.803 -0.028 0.000 0.945 266 Q CB 0.184 28.918 28.738 -0.008 0.000 1.045 266 Q HN 0.343 nan 8.270 nan 0.000 0.511 267 D N 0.808 121.148 120.400 -0.101 0.000 2.735 267 D HA -0.206 4.426 4.640 -0.014 0.000 0.235 267 D C 0.270 176.518 176.300 -0.086 0.000 1.175 267 D CA 0.452 54.365 54.000 -0.145 0.000 0.683 267 D CB -0.350 40.337 40.800 -0.189 0.000 1.008 267 D HN 0.339 nan 8.370 nan 0.000 0.416 268 R N -0.007 120.462 120.500 -0.052 0.000 2.189 268 R HA 0.028 4.359 4.340 -0.014 0.000 0.218 268 R C 1.866 178.159 176.300 -0.013 0.000 1.074 268 R CA 0.678 56.764 56.100 -0.023 0.000 0.991 268 R CB 0.239 30.540 30.300 0.001 0.000 0.883 268 R HN 0.370 nan 8.270 nan 0.000 0.457 269 L N -0.861 120.340 121.223 -0.036 0.000 2.766 269 L HA 0.273 4.604 4.340 -0.014 0.000 0.242 269 L C 0.822 177.661 176.870 -0.052 0.000 1.136 269 L CA 0.111 54.935 54.840 -0.026 0.000 0.933 269 L CB 0.916 42.952 42.059 -0.038 0.000 1.241 269 L HN 0.397 nan 8.230 nan 0.000 0.522 270 G N 0.183 108.935 108.800 -0.080 0.000 2.143 270 G HA2 -0.302 3.650 3.960 -0.014 0.000 0.249 270 G HA3 -0.302 3.650 3.960 -0.014 0.000 0.249 270 G C 0.841 175.675 174.900 -0.109 0.000 0.981 270 G CA 0.459 45.504 45.100 -0.090 0.000 0.665 270 G HN 0.288 nan 8.290 nan 0.000 0.528 271 L N -0.366 120.776 121.223 -0.134 0.000 2.141 271 L HA 0.029 4.361 4.340 -0.014 0.000 0.209 271 L C 2.783 179.574 176.870 -0.132 0.000 1.094 271 L CA 2.008 56.795 54.840 -0.088 0.000 0.763 271 L CB -0.288 41.720 42.059 -0.085 0.000 0.908 271 L HN 0.393 nan 8.230 nan 0.000 0.437 272 K N 0.980 121.099 120.400 -0.468 0.000 2.001 272 K HA -0.114 4.197 4.320 -0.014 0.000 0.208 272 K C 1.296 177.759 176.600 -0.228 0.000 1.048 272 K CA 1.194 57.084 56.287 -0.663 0.000 0.932 272 K CB -0.066 31.887 32.500 -0.911 0.000 0.715 272 K HN 0.279 nan 8.250 nan 0.000 0.437 276 N N 1.001 119.728 118.700 0.045 0.000 2.289 276 N HA 0.001 4.733 4.740 -0.014 0.000 0.184 276 N C 1.409 176.926 175.510 0.012 0.000 1.016 276 N CA 1.355 54.418 53.050 0.023 0.000 0.872 276 N CB -0.177 38.310 38.487 0.001 0.000 0.973 276 N HN 0.336 nan 8.380 nan 0.000 0.433 277 A N -0.241 122.584 122.820 0.008 0.000 2.238 277 A HA 0.392 4.704 4.320 -0.014 0.000 0.208 277 A C 1.411 179.002 177.584 0.012 0.000 1.177 277 A CA 0.702 52.742 52.037 0.005 0.000 0.804 277 A CB -0.362 18.637 19.000 -0.002 0.000 0.823 277 A HN 0.280 nan 8.150 nan 0.000 0.482 278 G N -0.658 108.154 108.800 0.020 0.000 2.176 278 G HA2 -0.304 3.648 3.960 -0.014 0.000 0.252 278 G HA3 -0.304 3.648 3.960 -0.014 0.000 0.252 278 G C 0.570 175.481 174.900 0.017 0.000 1.024 278 G CA 0.604 45.718 45.100 0.023 0.000 0.755 278 G HN 0.597 nan 8.290 nan 0.000 0.507 279 Q N -1.053 118.753 119.800 0.010 0.000 2.354 279 Q HA 0.270 4.602 4.340 -0.014 0.000 0.203 279 Q C 1.276 177.247 176.000 -0.048 0.000 0.933 279 Q CA 0.395 56.199 55.803 0.001 0.000 0.901 279 Q CB 0.403 29.148 28.738 0.012 0.000 1.007 279 Q HN 0.619 nan 8.270 nan 0.000 0.495 280 L N 1.876 123.049 121.223 -0.082 0.000 2.265 280 L HA 0.292 4.624 4.340 -0.014 0.000 0.288 280 L C -0.599 176.054 176.870 -0.361 0.000 1.058 280 L CA -0.616 54.041 54.840 -0.305 0.000 0.809 280 L CB 1.093 42.996 42.059 -0.261 0.000 1.179 280 L HN -0.139 nan 8.230 nan 0.000 0.429 281 V N 4.007 123.590 119.914 -0.553 0.000 2.417 281 V HA 0.396 4.508 4.120 -0.014 0.000 0.291 281 V C -0.444 175.253 176.094 -0.662 0.000 1.024 281 V CA -0.401 61.657 62.300 -0.404 0.000 0.861 281 V CB 1.500 33.169 31.823 -0.257 0.000 0.985 281 V HN 0.365 nan 8.190 nan 0.000 0.436 282 F N 5.368 125.101 119.950 -0.361 0.000 2.388 282 F HA 0.645 5.164 4.527 -0.014 0.000 0.358 282 F C -0.014 175.697 175.800 -0.150 0.000 1.122 282 F CA -0.465 57.216 58.000 -0.532 0.000 1.056 282 F CB 1.271 39.586 39.000 -1.142 0.000 1.155 282 F HN 0.189 nan 8.300 nan 0.000 0.461 283 L N 3.427 124.813 121.223 0.272 0.000 2.346 283 L HA 0.872 5.204 4.340 -0.014 0.000 0.274 283 L C -0.312 176.854 176.870 0.493 0.000 1.007 283 L CA -0.972 54.084 54.840 0.360 0.000 0.818 283 L CB 1.961 44.198 42.059 0.296 0.000 1.284 283 L HN 0.685 nan 8.230 nan 0.000 0.424 284 A N 1.447 124.477 122.820 0.350 0.000 2.365 284 A HA 0.802 5.114 4.320 -0.014 0.000 0.318 284 A C -0.596 176.932 177.584 -0.094 0.000 1.091 284 A CA -0.466 51.608 52.037 0.062 0.000 0.763 284 A CB 1.951 20.986 19.000 0.059 0.000 1.248 284 A HN 0.576 nan 8.150 nan 0.000 0.442 285 T N -0.244 114.082 114.554 -0.379 0.000 2.903 285 T HA 0.420 4.762 4.350 -0.014 0.000 0.299 285 T C 0.689 175.199 174.700 -0.317 0.000 1.093 285 T CA 0.136 61.923 62.100 -0.522 0.000 1.002 285 T CB 1.345 69.493 68.868 -1.200 0.000 1.127 285 T HN 0.766 nan 8.240 nan 0.000 0.488 286 E N 1.624 121.694 120.200 -0.217 0.000 2.481 286 E HA 0.226 4.568 4.350 -0.014 0.000 0.195 286 E C 0.996 177.568 176.600 -0.045 0.000 1.047 286 E CA -0.303 56.035 56.400 -0.104 0.000 0.867 286 E CB -0.001 29.657 29.700 -0.070 0.000 0.858 286 E HN 0.555 nan 8.360 nan 0.000 0.513 287 G N 0.653 109.449 108.800 -0.008 0.000 2.588 287 G HA2 0.039 3.991 3.960 -0.014 0.000 0.281 287 G HA3 0.039 3.991 3.960 -0.014 0.000 0.281 287 G C -0.533 174.418 174.900 0.084 0.000 1.236 287 G CA -0.470 44.657 45.100 0.044 0.000 0.969 287 G HN 0.036 nan 8.290 nan 0.000 0.504 288 D N -1.235 119.165 120.400 -0.001 0.000 2.398 288 D HA 0.102 4.734 4.640 -0.014 0.000 0.247 288 D C 0.181 176.337 176.300 -0.240 0.000 1.227 288 D CA -0.324 53.646 54.000 -0.049 0.000 0.980 288 D CB 0.488 41.258 40.800 -0.050 0.000 1.106 288 D HN 0.274 nan 8.370 nan 0.000 0.493 289 H N 1.031 119.862 119.070 -0.399 0.000 3.214 289 H HA -0.059 4.488 4.556 -0.014 0.000 0.291 289 H C 0.657 175.502 175.328 -0.805 0.000 0.926 289 H CA 0.939 56.562 56.048 -0.708 0.000 1.409 289 H CB -0.401 29.152 29.762 -0.348 0.000 1.406 289 H HN 0.325 nan 8.280 nan 0.000 0.561 290 L N 2.530 122.724 121.223 -1.715 0.000 4.040 290 L HA -0.312 4.020 4.340 -0.014 0.000 0.410 290 L C 0.234 176.906 176.870 -0.330 0.000 1.187 290 L CA 0.839 55.212 54.840 -0.779 0.000 0.956 290 L CB -1.327 40.485 42.059 -0.412 0.000 2.022 290 L HN 0.717 nan 8.230 nan 0.000 0.897 291 Q N 1.637 121.242 119.800 -0.326 0.000 2.431 291 Q HA 0.584 4.915 4.340 -0.014 0.000 0.249 291 Q C -0.896 175.156 176.000 0.087 0.000 1.025 291 Q CA -0.722 55.037 55.803 -0.073 0.000 0.835 291 Q CB 0.737 29.423 28.738 -0.087 0.000 1.207 291 Q HN 0.363 nan 8.270 nan 0.000 0.490 292 L N 0.768 122.044 121.223 0.088 0.000 2.466 292 L HA 0.668 5.000 4.340 -0.014 0.000 0.258 292 L C -0.308 176.638 176.870 0.127 0.000 0.973 292 L CA -0.958 53.937 54.840 0.092 0.000 0.826 292 L CB 1.466 43.631 42.059 0.177 0.000 1.372 292 L HN 0.384 nan 8.230 nan 0.000 0.409 293 S N -0.632 115.171 115.700 0.173 0.000 2.617 293 S HA 0.638 5.100 4.470 -0.014 0.000 0.269 293 S C 1.095 175.868 174.600 0.289 0.000 1.292 293 S CA 0.178 58.496 58.200 0.197 0.000 1.010 293 S CB 1.276 64.592 63.200 0.193 0.000 0.944 293 S HN 1.084 nan 8.310 nan 0.000 0.536 294 E N 1.183 121.509 120.200 0.210 0.000 2.085 294 E HA -0.075 4.266 4.350 -0.014 0.000 0.194 294 E C 2.280 179.058 176.600 0.295 0.000 0.994 294 E CA 2.110 58.651 56.400 0.234 0.000 0.801 294 E CB -2.021 27.766 29.700 0.145 0.000 0.743 294 E HN 1.025 nan 8.360 nan 0.000 0.453 295 E N -0.703 119.644 120.200 0.246 0.000 2.058 295 E HA -0.153 4.188 4.350 -0.014 0.000 0.194 295 E C 1.826 178.594 176.600 0.281 0.000 0.997 295 E CA 1.447 57.977 56.400 0.216 0.000 0.801 295 E CB -1.188 28.619 29.700 0.178 0.000 0.746 295 E HN 0.831 nan 8.360 nan 0.000 0.450 296 W N -0.584 120.842 121.300 0.210 0.000 2.388 296 W HA -0.016 4.635 4.660 -0.014 0.000 0.294 296 W C 2.058 178.783 176.519 0.344 0.000 1.212 296 W CA 1.757 59.278 57.345 0.292 0.000 1.271 296 W CB -0.291 29.305 29.460 0.226 0.000 1.126 296 W HN 0.294 nan 8.180 nan 0.000 0.535 297 F N -0.147 120.063 119.950 0.433 0.000 2.084 297 F HA -0.189 4.330 4.527 -0.014 0.000 0.296 297 F C 2.833 178.680 175.800 0.079 0.000 1.111 297 F CA 3.189 61.362 58.000 0.288 0.000 1.224 297 F CB -1.371 37.818 39.000 0.315 0.000 0.991 297 F HN 0.054 nan 8.300 nan 0.000 0.471 298 Y N -0.475 119.933 120.300 0.180 0.000 2.207 298 Y HA 0.014 4.556 4.550 -0.014 0.000 0.287 298 Y C 2.535 178.340 175.900 -0.159 0.000 1.156 298 Y CA 1.993 60.098 58.100 0.008 0.000 1.182 298 Y CB -1.657 36.851 38.460 0.080 0.000 0.979 298 Y HN 0.283 nan 8.280 nan 0.000 0.521 299 A N -0.951 121.747 122.820 -0.204 0.000 1.897 299 A HA -0.044 4.267 4.320 -0.014 0.000 0.215 299 A C 1.794 178.968 177.584 -0.683 0.000 1.181 299 A CA 1.967 53.742 52.037 -0.436 0.000 0.620 299 A CB -0.743 17.963 19.000 -0.492 0.000 0.821 299 A HN 0.823 nan 8.150 nan 0.000 0.443 300 H N -2.168 116.580 119.070 -0.536 0.000 2.615 300 H HA 0.273 4.820 4.556 -0.014 0.000 0.275 300 H C 1.630 176.736 175.328 -0.369 0.000 0.981 300 H CA 0.440 56.143 56.048 -0.574 0.000 1.252 300 H CB 0.430 29.546 29.762 -1.076 0.000 1.447 300 H HN 0.316 nan 8.280 nan 0.000 0.498 301 I N 0.305 120.655 120.570 -0.365 0.000 2.512 301 I HA -0.106 4.056 4.170 -0.014 0.000 0.247 301 I C 2.035 177.990 176.117 -0.270 0.000 1.094 301 I CA 0.528 61.644 61.300 -0.307 0.000 1.427 301 I CB -0.568 37.023 38.000 -0.681 0.000 1.149 301 I HN 0.213 nan 8.210 nan 0.000 0.438 302 I N 1.985 122.296 120.570 -0.432 0.000 2.185 302 I HA -0.220 3.941 4.170 -0.014 0.000 0.246 302 I C -0.174 175.838 176.117 -0.176 0.000 1.088 302 I CA 2.015 63.166 61.300 -0.247 0.000 1.347 302 I CB -2.479 35.408 38.000 -0.189 0.000 1.041 302 I HN 0.119 nan 8.210 nan 0.000 0.415 303 P HA -0.168 nan 4.420 nan 0.000 0.218 303 P C 1.694 178.757 177.300 -0.394 0.000 1.146 303 P CA 1.464 64.350 63.100 -0.357 0.000 0.813 303 P CB -0.172 31.214 31.700 -0.524 0.000 0.778 304 F N -1.736 118.144 119.950 -0.118 0.000 2.710 304 F HA 0.057 4.575 4.527 -0.014 0.000 0.298 304 F C 1.519 177.288 175.800 -0.053 0.000 1.137 304 F CA 0.366 58.318 58.000 -0.081 0.000 1.444 304 F CB -0.638 38.313 39.000 -0.082 0.000 1.111 304 F HN -0.178 nan 8.300 nan 0.000 0.580 305 L N 0.000 121.271 121.223 0.080 0.000 2.949 305 L HA 0.000 4.332 4.340 -0.014 0.000 0.249 305 L CA 0.000 54.880 54.840 0.066 0.000 0.813 305 L CB 0.000 42.096 42.059 0.061 0.000 0.961 305 L HN 0.000 nan 8.230 nan 0.000 0.502