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 1lay_1_A DATA FIRST_RESID 9 DATA SEQUENCE QAVAPVYVGG FLARYDXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXALP DATA SEQUENCE LNINHDDTAV VGHVAAMQSV RDGLFCLGCV TSPRFLEIVR RASEKSELVS DATA SEQUENCE RGPVSPLQPD KVVEFLSGSY AGLSLSSRRC DDVEXXXXXX XXXXXPFKHV DATA SEQUENCE ALCSVGRRRG TLAVYGRDPE WVTQRFPDLT AADRDGLRAQ WQRCGSXXXX DATA SEQUENCE ASGDPFRSDS YGLLGNSVDA LYIRERLPKL RYDKQLVGVT ERESYVKA 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 9 Q CA 0.000 55.782 55.803 -0.034 0.000 1.022 9 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 10 A N 0.217 122.999 122.820 -0.062 0.000 1.969 10 A HA 0.371 4.692 4.320 0.003 0.000 0.218 10 A C 1.341 178.872 177.584 -0.089 0.000 1.169 10 A CA 1.910 53.898 52.037 -0.082 0.000 0.635 10 A CB -0.048 18.896 19.000 -0.094 0.000 0.810 10 A HN 0.991 nan 8.150 nan 0.000 0.445 11 V N 0.891 120.758 119.914 -0.080 0.000 2.096 11 V HA 0.539 4.661 4.120 0.003 0.000 0.259 11 V C 0.369 176.433 176.094 -0.050 0.000 1.420 11 V CA 0.319 62.570 62.300 -0.080 0.000 1.336 11 V CB -0.814 30.959 31.823 -0.084 0.000 1.394 11 V HN 0.603 nan 8.190 nan 0.000 0.494 12 A N 4.991 127.786 122.820 -0.041 0.000 2.532 12 A HA 0.989 5.311 4.320 0.003 0.000 0.290 12 A C -2.980 174.597 177.584 -0.013 0.000 1.143 12 A CA -1.858 50.171 52.037 -0.014 0.000 0.728 12 A CB 1.532 20.529 19.000 -0.004 0.000 1.317 12 A HN 0.430 nan 8.150 nan 0.000 0.414 13 P HA 0.333 nan 4.420 nan 0.000 0.268 13 P C -0.972 176.319 177.300 -0.015 0.000 1.208 13 P CA -0.009 63.060 63.100 -0.053 0.000 0.777 13 P CB 0.523 32.161 31.700 -0.103 0.000 0.875 14 V N 3.031 122.905 119.914 -0.068 0.000 2.483 14 V HA 0.296 4.417 4.120 0.003 0.000 0.297 14 V C -0.686 175.385 176.094 -0.037 0.000 1.027 14 V CA -0.546 61.792 62.300 0.063 0.000 0.855 14 V CB 0.818 32.721 31.823 0.134 0.000 0.995 14 V HN 0.382 nan 8.190 nan 0.000 0.424 15 Y N 3.049 123.365 120.300 0.025 0.000 2.352 15 Y HA 0.678 5.229 4.550 0.002 0.000 0.326 15 Y C 0.266 176.129 175.900 -0.062 0.000 1.166 15 Y CA -0.480 57.589 58.100 -0.051 0.000 1.182 15 Y CB 1.910 40.309 38.460 -0.101 0.000 1.216 15 Y HN 0.451 nan 8.280 nan 0.000 0.474 16 V N 1.976 121.846 119.914 -0.073 0.000 2.823 16 V HA 0.985 5.107 4.120 0.003 0.000 0.312 16 V C -0.546 175.415 176.094 -0.221 0.000 1.072 16 V CA -0.315 61.782 62.300 -0.338 0.000 0.937 16 V CB 1.807 33.193 31.823 -0.729 0.000 1.013 16 V HN 0.866 nan 8.190 nan 0.000 0.430 17 G N 2.489 111.176 108.800 -0.189 0.000 2.690 17 G HA2 0.880 4.842 3.960 0.003 0.000 0.293 17 G HA3 0.880 4.842 3.960 0.003 0.000 0.293 17 G C -0.472 174.166 174.900 -0.437 0.000 1.399 17 G CA -0.193 44.716 45.100 -0.318 0.000 0.890 17 G HN 1.675 nan 8.290 nan 0.000 0.485 18 G N -1.114 106.998 108.800 -1.147 0.000 2.316 18 G HA2 0.467 4.429 3.960 0.003 0.000 0.296 18 G HA3 0.467 4.429 3.960 0.003 0.000 0.296 18 G C -1.682 172.623 174.900 -0.991 0.000 1.399 18 G CA -0.947 43.673 45.100 -0.800 0.000 0.833 18 G HN 0.559 nan 8.290 nan 0.000 0.565 19 F N 0.807 120.552 119.950 -0.341 0.000 2.420 19 F HA 0.447 4.976 4.527 0.003 0.000 0.352 19 F C 1.697 177.409 175.800 -0.147 0.000 1.108 19 F CA -0.496 57.380 58.000 -0.206 0.000 1.162 19 F CB 1.519 40.487 39.000 -0.053 0.000 1.118 19 F HN 0.245 nan 8.300 nan 0.000 0.510 20 L N 2.850 124.049 121.223 -0.040 0.000 2.341 20 L HA 0.310 4.652 4.340 0.003 0.000 0.214 20 L C 0.664 177.577 176.870 0.071 0.000 1.115 20 L CA 0.278 55.116 54.840 -0.003 0.000 0.820 20 L CB -0.151 41.886 42.059 -0.036 0.000 0.944 20 L HN 0.695 nan 8.230 nan 0.000 0.452 21 A N -0.470 122.414 122.820 0.108 0.000 2.582 21 A HA 0.591 4.913 4.320 0.003 0.000 0.297 21 A C -0.935 176.689 177.584 0.067 0.000 1.059 21 A CA -0.732 51.377 52.037 0.121 0.000 0.705 21 A CB 1.314 20.412 19.000 0.163 0.000 1.279 21 A HN -0.084 nan 8.150 nan 0.000 0.404 22 R N 0.314 120.854 120.500 0.067 0.000 2.674 22 R HA 0.539 4.881 4.340 0.003 0.000 0.266 22 R C -0.862 175.564 176.300 0.210 0.000 1.016 22 R CA -0.384 55.696 56.100 -0.033 0.000 1.062 22 R CB 0.646 30.935 30.300 -0.019 0.000 1.142 22 R HN 0.770 nan 8.270 nan 0.000 0.517 23 Y N -0.188 120.136 120.300 0.040 0.000 2.641 23 Y HA 0.229 4.781 4.550 0.002 0.000 0.248 23 Y C -0.105 175.805 175.900 0.015 0.000 1.170 23 Y CA -1.027 57.093 58.100 0.034 0.000 1.201 23 Y CB -0.025 38.460 38.460 0.042 0.000 1.232 23 Y HN 0.564 nan 8.280 nan 0.000 0.537 57 L N 1.711 122.977 121.223 0.070 0.000 2.667 57 L HA 0.121 4.462 4.340 0.003 0.000 0.296 57 L C -1.806 175.116 176.870 0.087 0.000 1.252 57 L CA -0.333 54.552 54.840 0.075 0.000 0.891 57 L CB -0.398 41.700 42.059 0.064 0.000 1.141 57 L HN 0.524 nan 8.230 nan 0.000 0.501 58 P HA 0.171 nan 4.420 nan 0.000 0.278 58 P C -0.836 176.478 177.300 0.023 0.000 1.238 58 P CA -0.437 62.699 63.100 0.061 0.000 0.794 58 P CB 1.444 33.172 31.700 0.046 0.000 0.955 59 L N 3.736 124.938 121.223 -0.034 0.000 2.275 59 L HA 0.323 4.664 4.340 0.003 0.000 0.288 59 L C 0.507 177.279 176.870 -0.163 0.000 1.046 59 L CA -0.306 54.474 54.840 -0.099 0.000 0.805 59 L CB 0.886 42.863 42.059 -0.137 0.000 1.193 59 L HN 0.594 nan 8.230 nan 0.000 0.426 60 N N 4.051 122.613 118.700 -0.231 0.000 2.629 60 N HA 0.487 5.229 4.740 0.003 0.000 0.279 60 N C -1.232 174.072 175.510 -0.343 0.000 1.344 60 N CA -0.822 52.055 53.050 -0.289 0.000 0.789 60 N CB 1.219 39.513 38.487 -0.322 0.000 1.508 60 N HN 0.159 nan 8.380 nan 0.000 0.516 61 I N 0.882 121.243 120.570 -0.349 0.000 2.315 61 I HA 0.269 4.441 4.170 0.003 0.000 0.291 61 I C 0.441 176.396 176.117 -0.270 0.000 1.006 61 I CA -0.087 60.974 61.300 -0.399 0.000 1.265 61 I CB -0.367 37.358 38.000 -0.458 0.000 1.387 61 I HN 0.876 nan 8.210 nan 0.000 0.475 62 N N 5.634 124.160 118.700 -0.289 0.000 2.710 62 N HA -0.243 4.499 4.740 0.003 0.000 0.249 62 N C 0.498 175.926 175.510 -0.136 0.000 1.059 62 N CA 0.852 53.770 53.050 -0.219 0.000 0.720 62 N CB -0.677 37.795 38.487 -0.025 0.000 0.983 62 N HN 0.778 nan 8.380 nan 0.000 0.544 63 H N -3.927 115.084 119.070 -0.098 0.000 3.631 63 H HA -0.226 4.332 4.556 0.002 0.000 0.202 63 H C 0.083 175.334 175.328 -0.129 0.000 1.029 63 H CA 1.458 57.436 56.048 -0.117 0.000 1.208 63 H CB -1.508 28.300 29.762 0.076 0.000 1.124 63 H HN 0.552 nan 8.280 nan 0.000 0.329 64 D N 2.081 122.471 120.400 -0.016 0.000 2.363 64 D HA 0.005 4.647 4.640 0.003 0.000 0.263 64 D C 0.937 177.182 176.300 -0.093 0.000 1.258 64 D CA 0.123 54.105 54.000 -0.031 0.000 0.907 64 D CB 0.380 41.155 40.800 -0.041 0.000 1.107 64 D HN 0.128 nan 8.370 nan 0.000 0.495 65 D N 1.993 122.353 120.400 -0.066 0.000 2.378 65 D HA -0.117 4.525 4.640 0.003 0.000 0.222 65 D C 1.680 177.926 176.300 -0.089 0.000 0.980 65 D CA 0.883 54.835 54.000 -0.080 0.000 0.907 65 D CB 0.267 41.056 40.800 -0.018 0.000 0.899 65 D HN 0.587 nan 8.370 nan 0.000 0.527 66 T N -2.977 111.511 114.554 -0.110 0.000 3.065 66 T HA 0.242 4.594 4.350 0.003 0.000 0.252 66 T C 1.273 175.819 174.700 -0.257 0.000 1.099 66 T CA 0.164 62.171 62.100 -0.155 0.000 1.063 66 T CB 0.313 69.088 68.868 -0.154 0.000 0.948 66 T HN -0.015 nan 8.240 nan 0.000 0.506 67 A N 1.604 124.296 122.820 -0.214 0.000 3.163 67 A HA 0.633 4.955 4.320 0.003 0.000 0.283 67 A C 0.231 177.808 177.584 -0.013 0.000 1.412 67 A CA -0.502 51.440 52.037 -0.158 0.000 1.053 67 A CB -0.513 18.449 19.000 -0.063 0.000 1.082 67 A HN 0.372 nan 8.150 nan 0.000 0.639 68 V N 1.219 121.127 119.914 -0.009 0.000 2.455 68 V HA 0.115 4.236 4.120 0.003 0.000 0.273 68 V C 1.360 177.464 176.094 0.017 0.000 1.045 68 V CA 0.622 62.900 62.300 -0.036 0.000 0.976 68 V CB 1.347 33.150 31.823 -0.033 0.000 0.993 68 V HN 0.646 nan 8.190 nan 0.000 0.475 69 V N 2.324 122.147 119.914 -0.152 0.000 3.528 69 V HA 0.808 4.929 4.120 0.003 0.000 0.294 69 V C 0.625 176.647 176.094 -0.121 0.000 1.404 69 V CA 0.923 63.076 62.300 -0.244 0.000 1.065 69 V CB -0.075 31.318 31.823 -0.717 0.000 0.904 69 V HN 1.027 nan 8.190 nan 0.000 0.435 70 G N 0.213 108.968 108.800 -0.076 0.000 2.360 70 G HA2 0.415 4.376 3.960 0.003 0.000 0.276 70 G HA3 0.415 4.376 3.960 0.003 0.000 0.276 70 G C -1.248 173.656 174.900 0.007 0.000 1.256 70 G CA -0.137 44.943 45.100 -0.034 0.000 0.890 70 G HN 0.960 nan 8.290 nan 0.000 0.486 71 H N -1.727 117.309 119.070 -0.057 0.000 2.949 71 H HA 0.756 5.313 4.556 0.003 0.000 0.356 71 H C -1.261 174.046 175.328 -0.034 0.000 1.212 71 H CA -0.911 55.117 56.048 -0.033 0.000 1.136 71 H CB 1.365 31.119 29.762 -0.013 0.000 1.869 71 H HN 0.519 nan 8.280 nan 0.000 0.556 72 V N 1.389 121.331 119.914 0.047 0.000 2.406 72 V HA 0.290 4.412 4.120 0.003 0.000 0.272 72 V C 1.309 177.486 176.094 0.138 0.000 1.043 72 V CA 0.260 62.563 62.300 0.004 0.000 0.915 72 V CB 0.528 32.363 31.823 0.020 0.000 0.988 72 V HN 1.011 nan 8.190 nan 0.000 0.466 73 A N 4.201 127.091 122.820 0.116 0.000 1.975 73 A HA 0.658 4.980 4.320 0.003 0.000 0.215 73 A C 1.042 178.759 177.584 0.221 0.000 1.170 73 A CA 1.117 53.301 52.037 0.245 0.000 0.656 73 A CB 0.083 19.255 19.000 0.286 0.000 0.821 73 A HN 1.234 nan 8.150 nan 0.000 0.449 74 A N -1.711 121.211 122.820 0.171 0.000 2.612 74 A HA 0.751 5.072 4.320 0.003 0.000 0.293 74 A C -0.915 176.726 177.584 0.095 0.000 1.075 74 A CA -0.427 51.707 52.037 0.162 0.000 0.680 74 A CB 0.909 20.062 19.000 0.255 0.000 1.279 74 A HN 0.151 nan 8.150 nan 0.000 0.411 75 M N 0.713 120.363 119.600 0.083 0.000 2.569 75 M HA 0.509 4.991 4.480 0.003 0.000 0.279 75 M C -1.781 174.561 176.300 0.070 0.000 1.253 75 M CA -0.436 54.891 55.300 0.044 0.000 0.867 75 M CB 2.583 35.197 32.600 0.024 0.000 1.727 75 M HN 0.769 nan 8.290 nan 0.000 0.467 76 Q N 1.126 120.967 119.800 0.068 0.000 2.430 76 Q HA 0.193 4.534 4.340 0.003 0.000 0.253 76 Q C -1.489 174.556 176.000 0.076 0.000 0.945 76 Q CA -0.266 55.581 55.803 0.074 0.000 0.964 76 Q CB 2.600 31.384 28.738 0.076 0.000 1.460 76 Q HN 0.749 nan 8.270 nan 0.000 0.428 77 S N 2.068 117.826 115.700 0.096 0.000 2.400 77 S HA 0.365 4.837 4.470 0.003 0.000 0.295 77 S C 0.048 174.723 174.600 0.125 0.000 1.113 77 S CA -0.220 58.068 58.200 0.147 0.000 1.064 77 S CB 0.136 63.473 63.200 0.229 0.000 0.990 77 S HN 0.363 nan 8.310 nan 0.000 0.502 78 V N 5.370 125.343 119.914 0.097 0.000 3.170 78 V HA 0.208 4.329 4.120 0.003 0.000 0.309 78 V C 1.873 178.041 176.094 0.124 0.000 1.071 78 V CA -0.201 62.154 62.300 0.092 0.000 1.063 78 V CB 1.428 33.309 31.823 0.097 0.000 1.123 78 V HN 0.939 nan 8.190 nan 0.000 0.464 79 R N 0.329 120.897 120.500 0.114 0.000 2.105 79 R HA -0.116 4.226 4.340 0.003 0.000 0.239 79 R C 1.202 177.582 176.300 0.134 0.000 1.135 79 R CA 1.836 58.018 56.100 0.136 0.000 0.967 79 R CB -1.185 29.169 30.300 0.090 0.000 0.861 79 R HN 0.874 nan 8.270 nan 0.000 0.442 80 D N 0.246 120.670 120.400 0.040 0.000 2.350 80 D HA 0.299 4.940 4.640 0.003 0.000 0.213 80 D C 0.907 176.999 176.300 -0.347 0.000 1.031 80 D CA 1.282 55.230 54.000 -0.087 0.000 0.861 80 D CB 0.859 41.561 40.800 -0.163 0.000 0.926 80 D HN 0.641 nan 8.370 nan 0.000 0.520 81 G N 0.330 108.836 108.800 -0.491 0.000 2.336 81 G HA2 0.269 4.230 3.960 0.003 0.000 0.286 81 G HA3 0.269 4.230 3.960 0.003 0.000 0.286 81 G C -2.091 172.590 174.900 -0.366 0.000 1.269 81 G CA -0.843 43.724 45.100 -0.890 0.000 0.873 81 G HN 0.087 nan 8.290 nan 0.000 0.494 82 L N 0.558 121.706 121.223 -0.124 0.000 2.295 82 L HA 0.838 5.179 4.340 0.003 0.000 0.281 82 L C -1.001 175.806 176.870 -0.106 0.000 1.018 82 L CA -0.891 53.943 54.840 -0.009 0.000 0.841 82 L CB 0.830 42.937 42.059 0.081 0.000 1.218 82 L HN 0.519 nan 8.230 nan 0.000 0.424 83 F N 5.734 125.452 119.950 -0.386 0.000 2.412 83 F HA 0.539 5.068 4.527 0.002 0.000 0.348 83 F C 0.008 175.584 175.800 -0.373 0.000 1.102 83 F CA -0.033 57.559 58.000 -0.681 0.000 1.196 83 F CB 0.917 39.399 39.000 -0.863 0.000 1.144 83 F HN 0.774 nan 8.300 nan 0.000 0.541 84 C N 8.387 127.057 119.300 -1.050 0.000 2.547 84 C HA 0.791 5.252 4.460 0.003 0.000 0.313 84 C C -1.535 173.038 174.990 -0.694 0.000 1.191 84 C CA -0.891 57.780 59.018 -0.578 0.000 1.474 84 C CB 0.472 27.982 27.740 -0.384 0.000 2.081 84 C HN 0.910 nan 8.230 nan 0.000 0.476 85 L N 5.818 126.876 121.223 -0.275 0.000 2.349 85 L HA 0.886 5.228 4.340 0.003 0.000 0.278 85 L C 0.097 176.911 176.870 -0.093 0.000 0.996 85 L CA 0.336 55.084 54.840 -0.154 0.000 0.825 85 L CB 1.442 43.542 42.059 0.067 0.000 1.243 85 L HN 0.980 nan 8.230 nan 0.000 0.412 86 G N 2.690 111.403 108.800 -0.145 0.000 2.597 86 G HA2 0.577 4.539 3.960 0.003 0.000 0.317 86 G HA3 0.577 4.539 3.960 0.003 0.000 0.317 86 G C -1.508 173.229 174.900 -0.271 0.000 1.230 86 G CA -0.544 44.443 45.100 -0.187 0.000 0.996 86 G HN 0.756 nan 8.290 nan 0.000 0.490 87 C N 0.964 119.980 119.300 -0.474 0.000 2.383 87 C HA 0.557 5.018 4.460 0.003 0.000 0.330 87 C C -0.273 174.419 174.990 -0.496 0.000 1.168 87 C CA -0.535 58.077 59.018 -0.676 0.000 1.374 87 C CB -0.009 27.209 27.740 -0.869 0.000 2.014 87 C HN 0.489 nan 8.230 nan 0.000 0.439 88 V N 7.031 126.762 119.914 -0.305 0.000 2.372 88 V HA 0.281 4.403 4.120 0.003 0.000 0.261 88 V C 1.362 177.391 176.094 -0.108 0.000 1.055 88 V CA 0.769 62.996 62.300 -0.120 0.000 0.930 88 V CB 0.899 32.767 31.823 0.074 0.000 1.031 88 V HN 1.009 nan 8.190 nan 0.000 0.479 89 T N -0.281 114.233 114.554 -0.067 0.000 3.003 89 T HA 0.090 4.441 4.350 0.003 0.000 0.261 89 T C 0.958 175.672 174.700 0.024 0.000 1.003 89 T CA 0.298 62.388 62.100 -0.016 0.000 0.917 89 T CB 0.316 69.207 68.868 0.038 0.000 1.084 89 T HN 0.506 nan 8.240 nan 0.000 0.522 90 S N 4.200 119.922 115.700 0.037 0.000 2.506 90 S HA 0.171 4.642 4.470 0.003 0.000 0.291 90 S C -0.926 173.693 174.600 0.031 0.000 1.230 90 S CA -1.198 57.031 58.200 0.048 0.000 1.107 90 S CB 0.784 64.005 63.200 0.035 0.000 0.942 90 S HN 0.192 nan 8.310 nan 0.000 0.502 91 P HA -0.093 nan 4.420 nan 0.000 0.221 91 P C 1.142 178.429 177.300 -0.022 0.000 1.150 91 P CA 0.835 63.932 63.100 -0.006 0.000 0.800 91 P CB 0.152 31.856 31.700 0.005 0.000 0.787 92 R N -1.636 118.876 120.500 0.021 0.000 2.092 92 R HA -0.074 4.267 4.340 0.003 0.000 0.231 92 R C 2.316 178.555 176.300 -0.102 0.000 1.119 92 R CA 1.019 57.147 56.100 0.047 0.000 0.970 92 R CB -0.760 29.691 30.300 0.252 0.000 0.864 92 R HN 0.165 nan 8.270 nan 0.000 0.440 93 F N 1.565 121.215 119.950 -0.499 0.000 2.074 93 F HA -0.076 4.453 4.527 0.002 0.000 0.293 93 F C 1.873 177.452 175.800 -0.368 0.000 1.116 93 F CA 1.252 58.803 58.000 -0.748 0.000 1.212 93 F CB -0.514 37.978 39.000 -0.846 0.000 0.998 93 F HN -0.143 nan 8.300 nan 0.000 0.471 94 L N 0.140 121.161 121.223 -0.336 0.000 2.189 94 L HA -0.219 4.123 4.340 0.003 0.000 0.214 94 L C 2.288 178.957 176.870 -0.335 0.000 1.097 94 L CA 1.801 56.419 54.840 -0.370 0.000 0.764 94 L CB -0.765 41.188 42.059 -0.177 0.000 0.900 94 L HN 0.211 nan 8.230 nan 0.000 0.436 95 E N 0.341 120.392 120.200 -0.249 0.000 2.230 95 E HA -0.117 4.235 4.350 0.003 0.000 0.192 95 E C 2.098 178.557 176.600 -0.234 0.000 0.987 95 E CA 0.672 56.952 56.400 -0.199 0.000 0.841 95 E CB 0.120 29.750 29.700 -0.116 0.000 0.783 95 E HN 0.249 nan 8.360 nan 0.000 0.481 96 I N 0.227 120.635 120.570 -0.269 0.000 2.202 96 I HA -0.192 3.980 4.170 0.003 0.000 0.242 96 I C 2.193 178.078 176.117 -0.386 0.000 1.091 96 I CA 0.757 61.909 61.300 -0.246 0.000 1.368 96 I CB -1.080 36.818 38.000 -0.170 0.000 1.058 96 I HN 0.064 nan 8.210 nan 0.000 0.410 97 V N 1.033 120.616 119.914 -0.551 0.000 2.343 97 V HA -0.250 3.872 4.120 0.003 0.000 0.247 97 V C 2.776 178.492 176.094 -0.630 0.000 1.051 97 V CA 1.736 63.610 62.300 -0.710 0.000 1.036 97 V CB -0.781 30.605 31.823 -0.729 0.000 0.654 97 V HN 0.391 nan 8.190 nan 0.000 0.451 98 R N -0.026 120.219 120.500 -0.425 0.000 2.073 98 R HA -0.145 4.196 4.340 0.003 0.000 0.234 98 R C 2.565 178.690 176.300 -0.292 0.000 1.134 98 R CA 1.540 57.453 56.100 -0.312 0.000 0.952 98 R CB -0.184 29.980 30.300 -0.226 0.000 0.850 98 R HN 0.429 nan 8.270 nan 0.000 0.433 99 R N -0.269 120.065 120.500 -0.277 0.000 2.096 99 R HA -0.076 4.266 4.340 0.003 0.000 0.235 99 R C 2.207 178.345 176.300 -0.269 0.000 1.127 99 R CA 1.244 57.210 56.100 -0.224 0.000 0.968 99 R CB -0.282 29.907 30.300 -0.185 0.000 0.861 99 R HN 0.251 nan 8.270 nan 0.000 0.440 100 A N 1.398 123.969 122.820 -0.416 0.000 1.872 100 A HA -0.158 4.164 4.320 0.003 0.000 0.214 100 A C 2.305 179.614 177.584 -0.457 0.000 1.187 100 A CA 1.708 53.457 52.037 -0.480 0.000 0.614 100 A CB -0.620 17.931 19.000 -0.748 0.000 0.826 100 A HN 0.422 nan 8.150 nan 0.000 0.442 101 S N 0.305 115.629 115.700 -0.627 0.000 2.407 101 S HA -0.268 4.204 4.470 0.003 0.000 0.235 101 S C 1.525 176.054 174.600 -0.118 0.000 1.036 101 S CA 1.691 59.732 58.200 -0.264 0.000 1.013 101 S CB -0.651 62.410 63.200 -0.231 0.000 0.820 101 S HN 0.663 nan 8.310 nan 0.000 0.476 102 E N 0.827 120.936 120.200 -0.151 0.000 2.333 102 E HA -0.034 4.317 4.350 0.003 0.000 0.198 102 E C 1.056 177.618 176.600 -0.063 0.000 1.007 102 E CA 0.706 57.050 56.400 -0.094 0.000 0.845 102 E CB 0.084 29.723 29.700 -0.102 0.000 0.766 102 E HN 0.455 nan 8.360 nan 0.000 0.507 103 K N 0.065 120.428 120.400 -0.062 0.000 2.414 103 K HA 0.156 4.477 4.320 0.003 0.000 0.204 103 K C 0.096 176.698 176.600 0.005 0.000 1.026 103 K CA -0.003 56.267 56.287 -0.030 0.000 1.108 103 K CB 1.242 33.720 32.500 -0.036 0.000 0.855 103 K HN -0.148 nan 8.250 nan 0.000 0.517 104 S N 1.128 116.843 115.700 0.025 0.000 2.480 104 S HA 0.151 4.623 4.470 0.003 0.000 0.286 104 S C 1.028 175.647 174.600 0.031 0.000 1.180 104 S CA -0.442 57.794 58.200 0.060 0.000 1.075 104 S CB 1.736 65.023 63.200 0.145 0.000 0.996 104 S HN 0.244 nan 8.310 nan 0.000 0.487 105 E N 3.021 123.233 120.200 0.020 0.000 2.072 105 E HA -0.103 4.248 4.350 0.003 0.000 0.190 105 E C 1.788 178.393 176.600 0.009 0.000 0.982 105 E CA 0.772 57.178 56.400 0.009 0.000 0.803 105 E CB -0.049 29.654 29.700 0.004 0.000 0.755 105 E HN 0.747 nan 8.360 nan 0.000 0.453 106 L N 0.678 121.905 121.223 0.005 0.000 1.989 106 L HA -0.189 4.152 4.340 0.003 0.000 0.211 106 L C 2.294 179.170 176.870 0.010 0.000 1.071 106 L CA 1.465 56.304 54.840 -0.003 0.000 0.749 106 L CB -0.500 41.542 42.059 -0.027 0.000 0.890 106 L HN -0.014 nan 8.230 nan 0.000 0.431 107 V N -0.782 119.147 119.914 0.025 0.000 2.490 107 V HA -0.262 3.859 4.120 0.003 0.000 0.250 107 V C 2.514 178.623 176.094 0.025 0.000 1.061 107 V CA 1.883 64.205 62.300 0.037 0.000 1.064 107 V CB -0.531 31.335 31.823 0.071 0.000 0.670 107 V HN 0.542 nan 8.190 nan 0.000 0.461 108 S N -0.661 115.049 115.700 0.017 0.000 2.428 108 S HA -0.094 4.377 4.470 0.003 0.000 0.230 108 S C 1.977 176.584 174.600 0.011 0.000 1.014 108 S CA 0.840 59.045 58.200 0.009 0.000 0.957 108 S CB -0.250 62.952 63.200 0.003 0.000 0.784 108 S HN 0.552 nan 8.310 nan 0.000 0.499 109 R N 0.995 121.502 120.500 0.013 0.000 2.235 109 R HA 0.144 4.485 4.340 0.003 0.000 0.213 109 R C 1.477 177.790 176.300 0.021 0.000 1.059 109 R CA 0.431 56.538 56.100 0.013 0.000 0.997 109 R CB -0.413 29.893 30.300 0.010 0.000 0.884 109 R HN 0.434 nan 8.270 nan 0.000 0.462 110 G N 0.927 109.747 108.800 0.034 0.000 2.752 110 G HA2 -0.263 3.699 3.960 0.003 0.000 0.234 110 G HA3 -0.263 3.699 3.960 0.003 0.000 0.234 110 G C -2.451 172.489 174.900 0.066 0.000 1.367 110 G CA -0.829 44.304 45.100 0.056 0.000 0.879 110 G HN 0.093 nan 8.290 nan 0.000 0.563 111 P HA 0.401 nan 4.420 nan 0.000 0.279 111 P C 1.559 178.857 177.300 -0.003 0.000 1.282 111 P CA 0.651 63.770 63.100 0.033 0.000 0.788 111 P CB 0.419 32.107 31.700 -0.020 0.000 1.139 112 V N -2.709 117.185 119.914 -0.033 0.000 2.229 112 V HA -0.123 3.999 4.120 0.003 0.000 0.243 112 V C 1.398 177.478 176.094 -0.023 0.000 1.042 112 V CA 2.437 64.721 62.300 -0.026 0.000 1.000 112 V CB -1.402 30.402 31.823 -0.032 0.000 0.637 112 V HN 0.507 nan 8.190 nan 0.000 0.446 113 S N -0.389 115.292 115.700 -0.032 0.000 4.403 113 S HA 0.325 4.797 4.470 0.003 0.000 0.183 113 S C -1.083 173.506 174.600 -0.019 0.000 1.070 113 S CA 0.662 58.849 58.200 -0.021 0.000 1.145 113 S CB -0.484 62.705 63.200 -0.018 0.000 1.585 113 S HN 0.565 nan 8.310 nan 0.000 0.634 114 P HA 0.372 nan 4.420 nan 0.000 0.257 114 P C -0.475 176.814 177.300 -0.019 0.000 1.241 114 P CA 0.107 63.199 63.100 -0.013 0.000 0.816 114 P CB 0.173 31.871 31.700 -0.004 0.000 1.150 115 L N 0.643 121.841 121.223 -0.043 0.000 2.456 115 L HA 0.066 4.408 4.340 0.003 0.000 0.272 115 L C 0.734 177.591 176.870 -0.023 0.000 1.189 115 L CA -0.022 54.774 54.840 -0.074 0.000 0.846 115 L CB 0.291 42.218 42.059 -0.220 0.000 1.111 115 L HN 0.042 nan 8.230 nan 0.000 0.475 116 Q N 3.902 123.710 119.800 0.013 0.000 2.288 116 Q HA 0.234 4.575 4.340 0.003 0.000 0.254 116 Q C -2.165 173.923 176.000 0.148 0.000 0.932 116 Q CA -1.855 53.980 55.803 0.053 0.000 0.902 116 Q CB 0.821 29.568 28.738 0.015 0.000 1.203 116 Q HN 0.331 nan 8.270 nan 0.000 0.415 117 P HA -0.066 nan 4.420 nan 0.000 0.264 117 P C -0.944 176.380 177.300 0.040 0.000 1.193 117 P CA 0.510 63.672 63.100 0.103 0.000 0.763 117 P CB 0.470 32.196 31.700 0.043 0.000 0.810 118 D N 2.918 123.305 120.400 -0.022 0.000 2.364 118 D HA 0.084 4.726 4.640 0.003 0.000 0.251 118 D C 0.727 176.932 176.300 -0.159 0.000 1.282 118 D CA -0.374 53.530 54.000 -0.161 0.000 0.927 118 D CB 0.609 41.187 40.800 -0.370 0.000 1.267 118 D HN 0.059 nan 8.370 nan 0.000 0.531 119 K N 0.432 120.775 120.400 -0.096 0.000 2.059 119 K HA -0.146 4.175 4.320 0.003 0.000 0.212 119 K C 1.828 178.374 176.600 -0.091 0.000 1.050 119 K CA 1.460 57.701 56.287 -0.076 0.000 0.927 119 K CB 0.263 32.717 32.500 -0.077 0.000 0.714 119 K HN 0.220 nan 8.250 nan 0.000 0.447 120 V N 0.608 120.441 119.914 -0.135 0.000 2.358 120 V HA -0.182 3.940 4.120 0.003 0.000 0.246 120 V C 2.174 178.174 176.094 -0.157 0.000 1.047 120 V CA 1.381 63.591 62.300 -0.150 0.000 1.035 120 V CB -0.249 31.468 31.823 -0.176 0.000 0.658 120 V HN 0.101 nan 8.190 nan 0.000 0.452 121 V N 0.019 119.802 119.914 -0.220 0.000 2.720 121 V HA -0.206 3.915 4.120 0.003 0.000 0.256 121 V C 2.271 178.192 176.094 -0.289 0.000 1.082 121 V CA 1.800 63.930 62.300 -0.284 0.000 1.101 121 V CB -0.570 30.984 31.823 -0.449 0.000 0.693 121 V HN 0.646 nan 8.190 nan 0.000 0.479 122 E N -1.311 118.763 120.200 -0.210 0.000 2.276 122 E HA -0.022 4.330 4.350 0.003 0.000 0.193 122 E C 1.869 178.415 176.600 -0.089 0.000 0.983 122 E CA 0.426 56.767 56.400 -0.099 0.000 0.861 122 E CB 0.010 29.702 29.700 -0.013 0.000 0.817 122 E HN 0.612 nan 8.360 nan 0.000 0.485 123 F N 1.627 121.448 119.950 -0.216 0.000 2.163 123 F HA -0.095 4.434 4.527 0.003 0.000 0.297 123 F C 1.803 177.422 175.800 -0.302 0.000 1.094 123 F CA 1.097 58.962 58.000 -0.224 0.000 1.290 123 F CB 0.017 38.883 39.000 -0.223 0.000 1.017 123 F HN -0.100 nan 8.300 nan 0.000 0.483 124 L N -0.436 120.646 121.223 -0.234 0.000 1.989 124 L HA -0.269 4.072 4.340 0.003 0.000 0.211 124 L C 2.526 179.022 176.870 -0.624 0.000 1.071 124 L CA 1.705 56.242 54.840 -0.505 0.000 0.749 124 L CB -1.107 40.436 42.059 -0.859 0.000 0.890 124 L HN 0.068 nan 8.230 nan 0.000 0.431 125 S N -0.040 115.372 115.700 -0.480 0.000 2.400 125 S HA -0.149 4.323 4.470 0.003 0.000 0.232 125 S C 1.845 176.380 174.600 -0.109 0.000 1.025 125 S CA 1.307 59.441 58.200 -0.109 0.000 0.993 125 S CB -0.538 62.717 63.200 0.091 0.000 0.808 125 S HN 0.640 nan 8.310 nan 0.000 0.478 126 G N 0.144 108.798 108.800 -0.244 0.000 2.744 126 G HA2 0.094 4.055 3.960 0.003 0.000 0.211 126 G HA3 0.094 4.055 3.960 0.003 0.000 0.211 126 G C 1.360 176.024 174.900 -0.394 0.000 1.146 126 G CA 0.367 45.314 45.100 -0.255 0.000 0.787 126 G HN 0.494 nan 8.290 nan 0.000 0.534 127 S N -0.234 115.080 115.700 -0.642 0.000 2.384 127 S HA 0.136 4.607 4.470 0.003 0.000 0.217 127 S C 0.296 174.464 174.600 -0.721 0.000 1.041 127 S CA 0.292 57.969 58.200 -0.872 0.000 0.948 127 S CB -0.110 62.210 63.200 -1.468 0.000 0.872 127 S HN 0.281 nan 8.310 nan 0.000 0.512 128 Y N 1.417 121.677 120.300 -0.067 0.000 2.850 128 Y HA 0.609 5.161 4.550 0.002 0.000 0.360 128 Y C 0.853 176.849 175.900 0.161 0.000 1.174 128 Y CA -1.455 56.685 58.100 0.067 0.000 1.373 128 Y CB -0.551 37.995 38.460 0.145 0.000 1.487 128 Y HN 0.238 nan 8.280 nan 0.000 0.553 129 A N 0.618 123.538 122.820 0.166 0.000 2.259 129 A HA 0.494 4.815 4.320 0.003 0.000 0.208 129 A C 1.185 178.873 177.584 0.173 0.000 1.201 129 A CA 0.735 52.879 52.037 0.178 0.000 0.824 129 A CB -0.417 18.638 19.000 0.090 0.000 0.838 129 A HN 0.618 nan 8.150 nan 0.000 0.485 130 G N -1.205 107.697 108.800 0.170 0.000 2.704 130 G HA2 0.547 4.508 3.960 0.003 0.000 0.293 130 G HA3 0.547 4.508 3.960 0.003 0.000 0.293 130 G C -1.202 173.750 174.900 0.087 0.000 1.421 130 G CA -0.648 44.525 45.100 0.122 0.000 0.870 130 G HN 0.131 nan 8.290 nan 0.000 0.492 131 L N 0.828 122.082 121.223 0.051 0.000 2.330 131 L HA 0.828 5.169 4.340 0.003 0.000 0.271 131 L C 0.248 177.137 176.870 0.032 0.000 1.013 131 L CA -0.935 53.910 54.840 0.009 0.000 0.816 131 L CB 2.364 44.394 42.059 -0.048 0.000 1.287 131 L HN 0.720 nan 8.230 nan 0.000 0.435 132 S N 2.039 117.757 115.700 0.031 0.000 2.566 132 S HA 0.559 5.031 4.470 0.003 0.000 0.273 132 S C -1.322 173.354 174.600 0.126 0.000 1.157 132 S CA -0.764 57.493 58.200 0.095 0.000 0.938 132 S CB 1.756 65.052 63.200 0.161 0.000 1.087 132 S HN 0.465 nan 8.310 nan 0.000 0.474 133 L N 3.546 124.829 121.223 0.100 0.000 2.292 133 L HA 0.786 5.127 4.340 0.003 0.000 0.284 133 L C -0.050 176.845 176.870 0.041 0.000 1.065 133 L CA 0.266 55.146 54.840 0.067 0.000 0.806 133 L CB 1.600 43.678 42.059 0.032 0.000 1.175 133 L HN 0.947 nan 8.230 nan 0.000 0.431 134 S N 2.967 118.625 115.700 -0.070 0.000 2.478 134 S HA 0.762 5.234 4.470 0.003 0.000 0.312 134 S C -0.248 174.201 174.600 -0.250 0.000 1.094 134 S CA -0.652 57.407 58.200 -0.235 0.000 1.081 134 S CB 1.217 64.085 63.200 -0.552 0.000 1.007 134 S HN 0.681 nan 8.310 nan 0.000 0.475 135 S N 1.805 117.416 115.700 -0.148 0.000 2.745 135 S HA 0.632 5.103 4.470 0.003 0.000 0.292 135 S C 0.409 174.948 174.600 -0.102 0.000 1.133 135 S CA -0.983 57.155 58.200 -0.103 0.000 0.998 135 S CB 0.901 64.068 63.200 -0.055 0.000 1.087 135 S HN 0.756 nan 8.310 nan 0.000 0.551 136 R N 0.543 121.003 120.500 -0.066 0.000 2.582 136 R HA 0.778 5.119 4.340 0.003 0.000 0.271 136 R C 0.523 176.799 176.300 -0.040 0.000 1.078 136 R CA -0.434 55.636 56.100 -0.050 0.000 1.127 136 R CB 0.076 30.358 30.300 -0.031 0.000 1.038 136 R HN 0.815 nan 8.270 nan 0.000 0.500 137 R N -0.421 120.059 120.500 -0.034 0.000 2.837 137 R HA 0.479 4.821 4.340 0.003 0.000 0.271 137 R C 1.025 177.314 176.300 -0.018 0.000 0.993 137 R CA -0.165 55.919 56.100 -0.027 0.000 0.931 137 R CB -0.106 30.176 30.300 -0.031 0.000 1.206 137 R HN 1.049 nan 8.270 nan 0.000 0.474 138 C N -0.786 118.505 119.300 -0.015 0.000 2.481 138 C HA 0.062 4.524 4.460 0.003 0.000 0.275 138 C C 1.816 176.800 174.990 -0.010 0.000 1.419 138 C CA 0.626 59.638 59.018 -0.011 0.000 1.773 138 C CB -0.192 27.542 27.740 -0.009 0.000 1.862 138 C HN 0.904 nan 8.230 nan 0.000 0.530 139 D N 2.373 122.766 120.400 -0.012 0.000 2.117 139 D HA 0.032 4.674 4.640 0.003 0.000 0.198 139 D C 0.827 177.121 176.300 -0.010 0.000 0.982 139 D CA 1.623 55.616 54.000 -0.011 0.000 0.828 139 D CB -0.372 40.420 40.800 -0.014 0.000 0.967 139 D HN 0.644 nan 8.370 nan 0.000 0.464 140 D N 0.244 120.637 120.400 -0.012 0.000 2.399 140 D HA 0.294 4.935 4.640 0.003 0.000 0.241 140 D C 0.473 176.771 176.300 -0.004 0.000 1.133 140 D CA -0.262 53.733 54.000 -0.008 0.000 0.890 140 D CB 0.719 41.513 40.800 -0.010 0.000 1.201 140 D HN -0.017 nan 8.370 nan 0.000 0.432 141 V N 1.127 121.040 119.914 -0.001 0.000 2.763 141 V HA 0.582 4.703 4.120 0.003 0.000 0.306 141 V C 0.977 177.073 176.094 0.003 0.000 1.059 141 V CA 0.704 63.005 62.300 0.001 0.000 1.138 141 V CB 0.289 32.114 31.823 0.002 0.000 0.940 141 V HN 1.055 nan 8.190 nan 0.000 0.489 155 F N 0.686 120.624 119.950 -0.020 0.000 1.879 155 F HA 0.377 4.906 4.527 0.003 0.000 0.225 155 F C 1.826 177.602 175.800 -0.039 0.000 1.249 155 F CA 1.115 59.099 58.000 -0.026 0.000 1.298 155 F CB -0.503 38.480 39.000 -0.030 0.000 1.910 155 F HN 0.544 nan 8.300 nan 0.000 0.214 156 K N -0.197 120.145 120.400 -0.097 0.000 2.032 156 K HA -0.070 4.251 4.320 0.003 0.000 0.209 156 K C 0.500 177.068 176.600 -0.054 0.000 1.048 156 K CA 2.259 58.473 56.287 -0.122 0.000 0.927 156 K CB -0.503 31.855 32.500 -0.237 0.000 0.712 156 K HN 0.932 nan 8.250 nan 0.000 0.441 157 H N -5.093 113.994 119.070 0.029 0.000 2.864 157 H HA 0.211 4.769 4.556 0.002 0.000 0.265 157 H C -1.647 173.696 175.328 0.024 0.000 1.452 157 H CA -1.114 54.949 56.048 0.024 0.000 1.153 157 H CB 0.607 30.386 29.762 0.027 0.000 1.792 157 H HN -0.179 nan 8.280 nan 0.000 0.472 158 V N 0.498 120.596 119.914 0.307 0.000 2.588 158 V HA 0.709 4.830 4.120 0.003 0.000 0.304 158 V C 0.044 176.185 176.094 0.079 0.000 1.042 158 V CA -0.166 62.237 62.300 0.173 0.000 0.877 158 V CB 1.106 32.942 31.823 0.022 0.000 0.996 158 V HN 0.984 nan 8.190 nan 0.000 0.425 159 A N 4.996 127.825 122.820 0.016 0.000 2.355 159 A HA 0.915 5.236 4.320 0.003 0.000 0.324 159 A C -0.902 176.567 177.584 -0.191 0.000 1.117 159 A CA -0.674 51.234 52.037 -0.214 0.000 0.785 159 A CB 1.127 19.796 19.000 -0.551 0.000 1.254 159 A HN 0.797 nan 8.150 nan 0.000 0.453 160 L N 1.302 122.396 121.223 -0.216 0.000 2.275 160 L HA 0.469 4.810 4.340 0.003 0.000 0.288 160 L C -0.636 176.197 176.870 -0.063 0.000 1.046 160 L CA -0.453 54.330 54.840 -0.094 0.000 0.805 160 L CB 0.852 42.838 42.059 -0.121 0.000 1.193 160 L HN 0.763 nan 8.230 nan 0.000 0.426 161 C N 0.365 119.714 119.300 0.081 0.000 2.973 161 C HA 0.343 4.805 4.460 0.003 0.000 0.329 161 C C 1.831 176.945 174.990 0.207 0.000 1.327 161 C CA -0.589 58.503 59.018 0.123 0.000 1.632 161 C CB 1.804 29.573 27.740 0.048 0.000 2.098 161 C HN 0.879 nan 8.230 nan 0.000 0.469 162 S N -0.481 115.317 115.700 0.163 0.000 2.382 162 S HA -0.025 4.447 4.470 0.003 0.000 0.228 162 S C 0.364 175.012 174.600 0.080 0.000 1.027 162 S CA 1.429 59.687 58.200 0.097 0.000 0.991 162 S CB -0.038 63.201 63.200 0.066 0.000 0.823 162 S HN 0.763 nan 8.310 nan 0.000 0.469 163 V N 0.055 120.023 119.914 0.089 0.000 2.950 163 V HA 0.627 4.748 4.120 0.003 0.000 0.295 163 V C -0.103 176.043 176.094 0.087 0.000 1.297 163 V CA -0.502 61.848 62.300 0.082 0.000 0.962 163 V CB 1.301 33.162 31.823 0.062 0.000 1.081 163 V HN 0.293 nan 8.190 nan 0.000 0.432 164 G N 3.623 112.477 108.800 0.090 0.000 2.651 164 G HA2 0.520 4.482 3.960 0.003 0.000 0.260 164 G HA3 0.520 4.482 3.960 0.003 0.000 0.260 164 G C 0.672 175.622 174.900 0.082 0.000 1.216 164 G CA 0.344 45.497 45.100 0.089 0.000 0.913 164 G HN 1.517 nan 8.290 nan 0.000 0.535 165 R N -0.285 120.265 120.500 0.084 0.000 2.087 165 R HA 0.273 4.615 4.340 0.003 0.000 0.216 165 R C 1.616 177.947 176.300 0.052 0.000 1.114 165 R CA 0.871 57.010 56.100 0.065 0.000 1.002 165 R CB -0.668 29.674 30.300 0.070 0.000 0.903 165 R HN 0.604 nan 8.270 nan 0.000 0.445 166 R N 0.729 121.269 120.500 0.067 0.000 2.543 166 R HA 0.447 4.789 4.340 0.003 0.000 0.277 166 R C 0.309 176.660 176.300 0.086 0.000 1.074 166 R CA 0.368 56.510 56.100 0.070 0.000 1.076 166 R CB 0.798 31.148 30.300 0.082 0.000 0.993 166 R HN 0.612 nan 8.270 nan 0.000 0.459 167 R N 0.774 121.331 120.500 0.094 0.000 2.490 167 R HA 0.366 4.707 4.340 0.003 0.000 0.280 167 R C 1.105 177.523 176.300 0.197 0.000 1.077 167 R CA 0.218 56.420 56.100 0.171 0.000 1.065 167 R CB 0.068 30.495 30.300 0.212 0.000 1.003 167 R HN 0.935 nan 8.270 nan 0.000 0.470 168 G N 0.200 109.127 108.800 0.212 0.000 2.176 168 G HA2 -0.243 3.718 3.960 0.003 0.000 0.232 168 G HA3 -0.243 3.718 3.960 0.003 0.000 0.232 168 G C 0.710 175.720 174.900 0.183 0.000 0.986 168 G CA 0.920 46.101 45.100 0.136 0.000 0.643 168 G HN 1.779 nan 8.290 nan 0.000 0.522 169 T N -0.467 114.188 114.554 0.169 0.000 3.341 169 T HA 0.605 4.956 4.350 0.003 0.000 0.234 169 T C 0.571 175.357 174.700 0.143 0.000 0.890 169 T CA -0.111 62.078 62.100 0.148 0.000 0.952 169 T CB 0.794 69.727 68.868 0.107 0.000 1.146 169 T HN 0.710 nan 8.240 nan 0.000 0.591 170 L N 2.455 123.791 121.223 0.188 0.000 2.380 170 L HA 0.628 4.970 4.340 0.003 0.000 0.273 170 L C 0.270 177.248 176.870 0.180 0.000 1.138 170 L CA -0.255 54.694 54.840 0.182 0.000 0.832 170 L CB 0.195 42.370 42.059 0.194 0.000 1.124 170 L HN 0.456 nan 8.230 nan 0.000 0.454 171 A N 5.091 128.000 122.820 0.149 0.000 2.309 171 A HA 0.658 4.979 4.320 0.003 0.000 0.298 171 A C -0.873 176.791 177.584 0.133 0.000 1.165 171 A CA -0.519 51.556 52.037 0.063 0.000 0.821 171 A CB 0.850 19.853 19.000 0.004 0.000 1.102 171 A HN 0.540 nan 8.150 nan 0.000 0.500 172 V N 3.639 123.605 119.914 0.088 0.000 2.376 172 V HA 0.318 4.440 4.120 0.003 0.000 0.287 172 V C -1.132 175.035 176.094 0.122 0.000 1.015 172 V CA -0.316 62.106 62.300 0.204 0.000 0.834 172 V CB 0.481 32.457 31.823 0.254 0.000 1.001 172 V HN 0.793 nan 8.190 nan 0.000 0.428 173 Y N 2.519 122.972 120.300 0.254 0.000 2.403 173 Y HA 0.856 5.407 4.550 0.002 0.000 0.323 173 Y C 0.883 176.980 175.900 0.329 0.000 1.226 173 Y CA -0.107 58.128 58.100 0.225 0.000 1.235 173 Y CB 2.034 40.570 38.460 0.126 0.000 1.248 173 Y HN 0.733 nan 8.280 nan 0.000 0.489 174 G N 0.553 109.600 108.800 0.412 0.000 2.559 174 G HA2 0.348 4.309 3.960 0.003 0.000 0.291 174 G HA3 0.348 4.309 3.960 0.003 0.000 0.291 174 G C -0.529 174.492 174.900 0.202 0.000 1.424 174 G CA -0.887 44.425 45.100 0.352 0.000 0.786 174 G HN 0.371 nan 8.290 nan 0.000 0.485 175 R N -0.263 120.264 120.500 0.046 0.000 2.362 175 R HA 0.222 4.563 4.340 0.003 0.000 0.227 175 R C -0.398 175.930 176.300 0.047 0.000 0.905 175 R CA 0.103 56.241 56.100 0.064 0.000 1.067 175 R CB 0.629 30.898 30.300 -0.052 0.000 1.078 175 R HN 0.579 nan 8.270 nan 0.000 0.516 176 D N 0.280 120.662 120.400 -0.030 0.000 2.787 176 D HA 0.183 4.825 4.640 0.003 0.000 0.246 176 D C -1.982 174.082 176.300 -0.393 0.000 1.150 176 D CA -1.908 51.968 54.000 -0.206 0.000 0.864 176 D CB 3.095 43.872 40.800 -0.039 0.000 1.481 176 D HN -0.189 nan 8.370 nan 0.000 0.509 177 P HA -0.101 nan 4.420 nan 0.000 0.219 177 P C 0.980 177.701 177.300 -0.965 0.000 1.150 177 P CA 0.870 63.217 63.100 -1.255 0.000 0.814 177 P CB 0.795 31.148 31.700 -2.245 0.000 0.787 178 E N -0.470 119.460 120.200 -0.451 0.000 2.046 178 E HA -0.161 4.191 4.350 0.003 0.000 0.190 178 E C 1.963 178.607 176.600 0.074 0.000 0.982 178 E CA 0.947 57.363 56.400 0.028 0.000 0.800 178 E CB -1.078 28.786 29.700 0.272 0.000 0.756 178 E HN 0.112 nan 8.360 nan 0.000 0.449 179 W N 0.060 121.312 121.300 -0.080 0.000 2.342 179 W HA -0.204 4.458 4.660 0.003 0.000 0.297 179 W C 1.841 178.367 176.519 0.011 0.000 1.213 179 W CA 1.880 59.215 57.345 -0.018 0.000 1.251 179 W CB -0.241 29.215 29.460 -0.008 0.000 1.136 179 W HN -0.020 nan 8.180 nan 0.000 0.526 180 V N 0.567 120.585 119.914 0.173 0.000 2.358 180 V HA -0.319 3.803 4.120 0.003 0.000 0.246 180 V C 2.505 178.702 176.094 0.173 0.000 1.047 180 V CA 2.556 64.933 62.300 0.129 0.000 1.035 180 V CB -1.633 30.307 31.823 0.194 0.000 0.658 180 V HN 0.419 nan 8.190 nan 0.000 0.452 181 T N -2.068 112.546 114.554 0.099 0.000 2.951 181 T HA -0.240 4.112 4.350 0.003 0.000 0.268 181 T C 1.743 176.505 174.700 0.103 0.000 1.073 181 T CA 1.425 63.607 62.100 0.136 0.000 1.134 181 T CB -0.271 68.651 68.868 0.092 0.000 0.884 181 T HN 0.381 nan 8.240 nan 0.000 0.479 182 Q N 0.568 120.363 119.800 -0.008 0.000 2.369 182 Q HA 0.083 4.425 4.340 0.003 0.000 0.206 182 Q C 2.156 178.027 176.000 -0.215 0.000 0.963 182 Q CA 0.622 56.367 55.803 -0.097 0.000 0.894 182 Q CB -0.026 28.638 28.738 -0.123 0.000 0.965 182 Q HN 0.331 nan 8.270 nan 0.000 0.475 183 R N -0.708 119.593 120.500 -0.331 0.000 2.276 183 R HA 0.015 4.357 4.340 0.003 0.000 0.203 183 R C -0.341 175.648 176.300 -0.517 0.000 1.017 183 R CA 0.301 56.077 56.100 -0.539 0.000 1.010 183 R CB -0.055 29.782 30.300 -0.772 0.000 0.900 183 R HN 0.158 nan 8.270 nan 0.000 0.469 184 F N 2.965 122.854 119.950 -0.102 0.000 2.350 184 F HA 0.258 4.786 4.527 0.002 0.000 0.365 184 F C -1.104 174.672 175.800 -0.040 0.000 1.122 184 F CA -2.550 55.440 58.000 -0.017 0.000 1.139 184 F CB 1.216 40.239 39.000 0.038 0.000 1.220 184 F HN -0.145 nan 8.300 nan 0.000 0.499 185 P HA -0.109 nan 4.420 nan 0.000 0.231 185 P C 0.054 177.382 177.300 0.047 0.000 1.158 185 P CA 1.050 64.163 63.100 0.021 0.000 0.763 185 P CB 0.161 31.847 31.700 -0.022 0.000 0.805 186 D N -0.570 119.899 120.400 0.115 0.000 2.289 186 D HA -0.005 4.637 4.640 0.003 0.000 0.207 186 D C 0.379 176.723 176.300 0.074 0.000 0.966 186 D CA 0.347 54.404 54.000 0.095 0.000 0.868 186 D CB -0.439 40.450 40.800 0.149 0.000 0.943 186 D HN 0.084 nan 8.370 nan 0.000 0.514 187 L N 1.741 122.992 121.223 0.046 0.000 2.407 187 L HA 0.177 4.519 4.340 0.003 0.000 0.282 187 L C 0.610 177.454 176.870 -0.043 0.000 1.110 187 L CA 0.402 55.200 54.840 -0.070 0.000 0.863 187 L CB 0.310 42.244 42.059 -0.208 0.000 1.207 187 L HN -0.134 nan 8.230 nan 0.000 0.454 188 T N 2.180 116.712 114.554 -0.036 0.000 2.860 188 T HA 0.216 4.568 4.350 0.003 0.000 0.299 188 T C 1.462 176.144 174.700 -0.030 0.000 1.045 188 T CA 0.275 62.361 62.100 -0.023 0.000 1.071 188 T CB 1.247 70.107 68.868 -0.014 0.000 0.985 188 T HN 0.738 nan 8.240 nan 0.000 0.537 189 A N 2.037 124.845 122.820 -0.020 0.000 1.940 189 A HA -0.005 4.317 4.320 0.003 0.000 0.219 189 A C 2.510 180.078 177.584 -0.027 0.000 1.176 189 A CA 2.059 54.086 52.037 -0.018 0.000 0.631 189 A CB -1.152 17.840 19.000 -0.013 0.000 0.814 189 A HN 0.926 nan 8.150 nan 0.000 0.446 190 A N 0.409 123.213 122.820 -0.025 0.000 1.851 190 A HA -0.234 4.088 4.320 0.003 0.000 0.216 190 A C 1.791 179.353 177.584 -0.037 0.000 1.195 190 A CA 1.962 53.983 52.037 -0.028 0.000 0.622 190 A CB -0.813 18.176 19.000 -0.018 0.000 0.831 190 A HN 0.472 nan 8.150 nan 0.000 0.444 191 D N -0.373 120.003 120.400 -0.040 0.000 2.133 191 D HA -0.177 4.465 4.640 0.003 0.000 0.195 191 D C 2.032 178.295 176.300 -0.061 0.000 0.997 191 D CA 1.429 55.395 54.000 -0.058 0.000 0.840 191 D CB -0.459 40.281 40.800 -0.100 0.000 0.947 191 D HN 0.478 nan 8.370 nan 0.000 0.452 192 R N 0.427 120.895 120.500 -0.054 0.000 2.241 192 R HA -0.091 4.251 4.340 0.003 0.000 0.224 192 R C 1.431 177.689 176.300 -0.069 0.000 1.101 192 R CA 0.769 56.862 56.100 -0.013 0.000 0.995 192 R CB 0.009 30.325 30.300 0.026 0.000 0.870 192 R HN 0.220 nan 8.270 nan 0.000 0.463 193 D N -0.235 120.113 120.400 -0.087 0.000 2.110 193 D HA -0.049 4.593 4.640 0.003 0.000 0.202 193 D C 1.963 178.175 176.300 -0.146 0.000 0.975 193 D CA 1.422 55.344 54.000 -0.130 0.000 0.839 193 D CB -0.483 40.266 40.800 -0.085 0.000 0.996 193 D HN 0.285 nan 8.370 nan 0.000 0.464 194 G N 0.912 109.662 108.800 -0.084 0.000 2.442 194 G HA2 -0.203 3.759 3.960 0.003 0.000 0.219 194 G HA3 -0.203 3.759 3.960 0.003 0.000 0.219 194 G C 1.820 176.685 174.900 -0.058 0.000 1.141 194 G CA 0.384 45.447 45.100 -0.060 0.000 0.763 194 G HN 0.217 nan 8.290 nan 0.000 0.554 195 L N -0.417 120.786 121.223 -0.033 0.000 2.005 195 L HA -0.011 4.330 4.340 0.003 0.000 0.207 195 L C 2.930 179.733 176.870 -0.111 0.000 1.072 195 L CA 1.486 56.376 54.840 0.084 0.000 0.744 195 L CB -0.385 41.826 42.059 0.253 0.000 0.895 195 L HN 0.202 nan 8.230 nan 0.000 0.433 196 R N 0.334 120.398 120.500 -0.728 0.000 2.105 196 R HA -0.187 4.154 4.340 0.003 0.000 0.239 196 R C 2.268 177.990 176.300 -0.963 0.000 1.135 196 R CA 1.460 56.458 56.100 -1.837 0.000 0.967 196 R CB -0.296 29.088 30.300 -1.526 0.000 0.861 196 R HN 0.349 nan 8.270 nan 0.000 0.442 197 A N 0.554 123.092 122.820 -0.471 0.000 1.940 197 A HA -0.249 4.073 4.320 0.003 0.000 0.219 197 A C 2.036 179.526 177.584 -0.157 0.000 1.176 197 A CA 1.737 53.620 52.037 -0.256 0.000 0.631 197 A CB -0.452 18.456 19.000 -0.154 0.000 0.814 197 A HN 0.580 nan 8.150 nan 0.000 0.446 198 Q N -1.509 118.235 119.800 -0.092 0.000 2.008 198 Q HA -0.154 4.188 4.340 0.003 0.000 0.196 198 Q C 1.974 178.059 176.000 0.142 0.000 0.973 198 Q CA 1.464 57.291 55.803 0.040 0.000 0.826 198 Q CB -0.462 28.333 28.738 0.094 0.000 0.894 198 Q HN 1.018 nan 8.270 nan 0.000 0.439 199 W N 1.695 123.041 121.300 0.077 0.000 2.436 199 W HA -0.141 4.520 4.660 0.003 0.000 0.261 199 W C 0.820 177.400 176.519 0.102 0.000 1.222 199 W CA 0.705 58.117 57.345 0.112 0.000 1.191 199 W CB -0.374 29.154 29.460 0.114 0.000 1.132 199 W HN 0.058 nan 8.180 nan 0.000 0.596 200 Q N 0.813 120.666 119.800 0.088 0.000 2.291 200 Q HA 0.226 4.568 4.340 0.003 0.000 0.211 200 Q C 1.891 177.939 176.000 0.081 0.000 0.925 200 Q CA 0.823 56.661 55.803 0.059 0.000 0.949 200 Q CB -0.015 28.661 28.738 -0.103 0.000 1.015 200 Q HN 0.563 nan 8.270 nan 0.000 0.477 201 R N -0.948 119.626 120.500 0.123 0.000 2.526 201 R HA 0.265 4.606 4.340 0.003 0.000 0.346 201 R C -0.276 176.093 176.300 0.116 0.000 0.926 201 R CA 0.107 56.262 56.100 0.092 0.000 1.147 201 R CB -0.168 30.167 30.300 0.059 0.000 1.629 201 R HN 0.183 nan 8.270 nan 0.000 0.516 202 C N -0.483 118.935 119.300 0.196 0.000 2.642 202 C HA 0.962 5.423 4.460 0.003 0.000 0.344 202 C C 0.405 175.620 174.990 0.375 0.000 1.110 202 C CA -0.688 58.466 59.018 0.226 0.000 1.298 202 C CB 1.352 29.254 27.740 0.270 0.000 1.827 202 C HN 1.002 nan 8.230 nan 0.000 0.467 203 G N 1.053 110.081 108.800 0.380 0.000 2.349 203 G HA2 0.558 4.519 3.960 0.003 0.000 0.294 203 G HA3 0.558 4.519 3.960 0.003 0.000 0.294 203 G C -0.458 174.607 174.900 0.275 0.000 1.380 203 G CA 0.238 45.571 45.100 0.388 0.000 0.811 203 G HN 1.073 nan 8.290 nan 0.000 0.519 210 S N 0.353 116.055 115.700 0.003 0.000 2.605 210 S HA 0.467 4.939 4.470 0.003 0.000 0.217 210 S C 1.177 175.786 174.600 0.015 0.000 0.958 210 S CA 0.989 59.194 58.200 0.008 0.000 0.919 210 S CB -0.486 62.718 63.200 0.007 0.000 0.780 210 S HN 2.514 nan 8.310 nan 0.000 0.507 211 G N 2.366 111.177 108.800 0.017 0.000 2.525 211 G HA2 -0.239 3.723 3.960 0.003 0.000 0.248 211 G HA3 -0.239 3.723 3.960 0.003 0.000 0.248 211 G C -0.867 174.055 174.900 0.037 0.000 1.238 211 G CA -0.235 44.880 45.100 0.025 0.000 0.926 211 G HN 0.364 nan 8.290 nan 0.000 0.574 212 D N 2.091 122.521 120.400 0.050 0.000 2.339 212 D HA 0.413 5.055 4.640 0.003 0.000 0.256 212 D C -0.132 176.219 176.300 0.084 0.000 1.214 212 D CA -1.077 52.969 54.000 0.075 0.000 0.877 212 D CB 1.284 42.140 40.800 0.093 0.000 1.111 212 D HN 0.179 nan 8.370 nan 0.000 0.478 213 P HA -0.015 nan 4.420 nan 0.000 0.241 213 P C 0.306 177.671 177.300 0.109 0.000 1.191 213 P CA -0.152 62.993 63.100 0.076 0.000 0.771 213 P CB 0.025 31.762 31.700 0.062 0.000 0.929 214 F N 2.010 121.949 119.950 -0.019 0.000 2.444 214 F HA 0.261 4.789 4.527 0.002 0.000 0.360 214 F C 1.240 177.037 175.800 -0.006 0.000 1.106 214 F CA -0.531 57.453 58.000 -0.026 0.000 1.170 214 F CB 0.578 39.580 39.000 0.003 0.000 1.113 214 F HN -0.310 nan 8.300 nan 0.000 0.521 215 R N 3.145 123.362 120.500 -0.472 0.000 2.596 215 R HA 0.146 4.487 4.340 0.003 0.000 0.369 215 R C 0.595 176.584 176.300 -0.518 0.000 1.042 215 R CA -0.105 55.770 56.100 -0.374 0.000 1.120 215 R CB 0.757 30.948 30.300 -0.181 0.000 1.353 215 R HN 0.604 nan 8.270 nan 0.000 0.564 216 S N 0.389 115.452 115.700 -1.061 0.000 2.495 216 S HA 0.282 4.754 4.470 0.003 0.000 0.273 216 S C -0.586 173.737 174.600 -0.461 0.000 1.156 216 S CA -0.286 57.506 58.200 -0.680 0.000 1.032 216 S CB 0.706 63.513 63.200 -0.656 0.000 1.160 216 S HN 0.297 nan 8.310 nan 0.000 0.489 217 D N -1.513 118.842 120.400 -0.076 0.000 2.838 217 D HA 0.329 4.971 4.640 0.003 0.000 0.334 217 D C 0.466 176.879 176.300 0.189 0.000 1.315 217 D CA -0.376 53.718 54.000 0.157 0.000 0.917 217 D CB 0.454 41.355 40.800 0.169 0.000 1.435 217 D HN 0.286 nan 8.370 nan 0.000 0.517 218 S N -1.665 114.036 115.700 0.002 0.000 2.370 218 S HA -0.183 4.288 4.470 0.003 0.000 0.226 218 S C 1.464 175.947 174.600 -0.195 0.000 1.033 218 S CA 1.339 59.434 58.200 -0.176 0.000 1.011 218 S CB -0.635 62.294 63.200 -0.453 0.000 0.852 218 S HN 0.486 nan 8.310 nan 0.000 0.457 219 Y N 1.242 121.599 120.300 0.095 0.000 2.314 219 Y HA 0.136 4.687 4.550 0.002 0.000 0.293 219 Y C 2.687 178.638 175.900 0.085 0.000 1.129 219 Y CA 0.492 58.638 58.100 0.076 0.000 1.201 219 Y CB -1.150 37.339 38.460 0.049 0.000 0.999 219 Y HN 0.331 nan 8.280 nan 0.000 0.541 220 G N 0.640 109.573 108.800 0.223 0.000 2.453 220 G HA2 -0.208 3.754 3.960 0.003 0.000 0.215 220 G HA3 -0.208 3.754 3.960 0.003 0.000 0.215 220 G C 1.542 176.550 174.900 0.179 0.000 1.201 220 G CA 0.906 46.105 45.100 0.165 0.000 0.784 220 G HN 0.159 nan 8.290 nan 0.000 0.545 221 L N 0.618 121.972 121.223 0.220 0.000 2.043 221 L HA -0.014 4.327 4.340 0.003 0.000 0.212 221 L C 2.730 179.727 176.870 0.212 0.000 1.075 221 L CA 1.013 56.013 54.840 0.265 0.000 0.752 221 L CB -1.263 40.994 42.059 0.330 0.000 0.891 221 L HN 0.200 nan 8.230 nan 0.000 0.432 222 L N -0.696 120.624 121.223 0.162 0.000 2.265 222 L HA -0.127 4.215 4.340 0.003 0.000 0.215 222 L C 2.188 179.141 176.870 0.138 0.000 1.117 222 L CA 1.381 56.303 54.840 0.136 0.000 0.782 222 L CB -0.601 41.523 42.059 0.109 0.000 0.914 222 L HN 0.391 nan 8.230 nan 0.000 0.441 223 G N 0.400 109.287 108.800 0.146 0.000 2.403 223 G HA2 -0.276 3.686 3.960 0.003 0.000 0.216 223 G HA3 -0.276 3.686 3.960 0.003 0.000 0.216 223 G C 1.222 176.194 174.900 0.120 0.000 1.154 223 G CA 0.620 45.794 45.100 0.124 0.000 0.784 223 G HN 0.609 nan 8.290 nan 0.000 0.538 224 N N 1.128 119.911 118.700 0.139 0.000 2.412 224 N HA -0.053 4.689 4.740 0.003 0.000 0.184 224 N C 1.948 177.543 175.510 0.143 0.000 1.101 224 N CA 1.249 54.383 53.050 0.140 0.000 0.881 224 N CB -0.203 38.372 38.487 0.147 0.000 0.969 224 N HN 0.360 nan 8.380 nan 0.000 0.459 225 S N 0.121 115.903 115.700 0.137 0.000 2.428 225 S HA -0.011 4.460 4.470 0.003 0.000 0.230 225 S C 1.840 176.501 174.600 0.101 0.000 1.014 225 S CA 0.509 58.769 58.200 0.100 0.000 0.957 225 S CB -0.533 62.721 63.200 0.090 0.000 0.784 225 S HN 0.077 nan 8.310 nan 0.000 0.499 226 V N 2.333 122.322 119.914 0.125 0.000 2.591 226 V HA -0.054 4.067 4.120 0.003 0.000 0.249 226 V C 2.208 178.435 176.094 0.222 0.000 1.053 226 V CA 1.604 64.002 62.300 0.163 0.000 1.068 226 V CB -0.713 31.191 31.823 0.134 0.000 0.689 226 V HN 0.386 nan 8.190 nan 0.000 0.462 227 D N 1.254 121.753 120.400 0.165 0.000 2.117 227 D HA -0.101 4.541 4.640 0.003 0.000 0.198 227 D C 2.286 178.700 176.300 0.190 0.000 0.982 227 D CA 1.650 55.754 54.000 0.172 0.000 0.828 227 D CB -0.369 40.506 40.800 0.124 0.000 0.967 227 D HN 0.413 nan 8.370 nan 0.000 0.464 228 A N 0.713 123.613 122.820 0.134 0.000 1.978 228 A HA -0.167 4.155 4.320 0.003 0.000 0.220 228 A C 2.046 179.658 177.584 0.047 0.000 1.170 228 A CA 0.963 53.051 52.037 0.084 0.000 0.636 228 A CB -0.648 18.382 19.000 0.049 0.000 0.810 228 A HN 0.155 nan 8.150 nan 0.000 0.448 229 L N -2.098 119.159 121.223 0.058 0.000 2.353 229 L HA -0.106 4.236 4.340 0.003 0.000 0.220 229 L C 0.893 177.524 176.870 -0.398 0.000 1.133 229 L CA 1.416 56.180 54.840 -0.127 0.000 0.798 229 L CB -0.733 41.277 42.059 -0.082 0.000 0.922 229 L HN 0.541 nan 8.230 nan 0.000 0.445 230 Y N -1.669 118.643 120.300 0.020 0.000 2.720 230 Y HA 0.359 4.910 4.550 0.001 0.000 0.268 230 Y C 0.407 176.320 175.900 0.021 0.000 1.142 230 Y CA -0.848 57.263 58.100 0.019 0.000 1.193 230 Y CB 0.073 38.546 38.460 0.021 0.000 1.176 230 Y HN -0.109 nan 8.280 nan 0.000 0.542 231 I N 1.335 121.946 120.570 0.068 0.000 2.315 231 I HA 0.431 4.602 4.170 0.003 0.000 0.291 231 I C 0.791 176.917 176.117 0.015 0.000 1.006 231 I CA -0.546 60.788 61.300 0.057 0.000 1.265 231 I CB 0.743 38.774 38.000 0.052 0.000 1.387 231 I HN 0.202 nan 8.210 nan 0.000 0.475 232 R N 3.971 124.484 120.500 0.022 0.000 2.539 232 R HA 0.519 4.861 4.340 0.003 0.000 0.275 232 R C 0.890 177.188 176.300 -0.003 0.000 1.077 232 R CA 0.328 56.429 56.100 0.003 0.000 1.097 232 R CB -0.443 nan 30.300 nan 0.000 1.018 232 R HN 0.944 nan 8.270 nan 0.000 0.483 233 E N 0.098 120.291 120.200 -0.011 0.000 2.360 233 E HA -0.253 4.099 4.350 0.003 0.000 0.238 233 E C 1.081 177.678 176.600 -0.005 0.000 1.186 233 E CA 1.660 58.053 56.400 -0.010 0.000 0.719 233 E CB -2.364 nan 29.700 nan 0.000 1.236 233 E HN 0.826 nan 8.360 nan 0.000 0.386 234 R N -1.004 119.493 120.500 -0.006 0.000 2.054 234 R HA 0.117 4.458 4.340 0.003 0.000 0.223 234 R C 2.286 178.592 176.300 0.010 0.000 1.176 234 R CA 1.391 57.493 56.100 0.003 0.000 0.934 234 R CB -0.270 30.026 30.300 -0.007 0.000 0.828 234 R HN 0.466 nan 8.270 nan 0.000 0.441 235 L N 1.017 122.240 121.223 -0.000 0.000 1.997 235 L HA -0.158 4.183 4.340 0.003 0.000 0.216 235 L C -0.857 176.028 176.870 0.026 0.000 1.074 235 L CA 2.176 57.021 54.840 0.008 0.000 0.763 235 L CB -1.525 40.532 42.059 -0.004 0.000 0.890 235 L HN 0.237 nan 8.230 nan 0.000 0.434 236 P HA -0.222 nan 4.420 nan 0.000 0.215 236 P C 1.731 179.069 177.300 0.062 0.000 1.157 236 P CA 1.397 64.519 63.100 0.036 0.000 0.874 236 P CB -0.034 31.674 31.700 0.014 0.000 0.790 237 K N -0.231 120.190 120.400 0.036 0.000 2.097 237 K HA -0.119 4.203 4.320 0.003 0.000 0.206 237 K C 2.004 178.680 176.600 0.127 0.000 1.049 237 K CA 1.291 57.604 56.287 0.043 0.000 0.933 237 K CB -0.754 31.749 32.500 0.005 0.000 0.717 237 K HN 0.169 nan 8.250 nan 0.000 0.442 238 L N 0.236 121.515 121.223 0.094 0.000 2.156 238 L HA -0.114 4.228 4.340 0.003 0.000 0.208 238 L C 2.561 179.493 176.870 0.103 0.000 1.095 238 L CA 0.943 55.843 54.840 0.100 0.000 0.770 238 L CB -0.192 41.906 42.059 0.066 0.000 0.914 238 L HN 0.114 nan 8.230 nan 0.000 0.439 239 R N -1.218 119.339 120.500 0.094 0.000 2.148 239 R HA -0.182 4.160 4.340 0.003 0.000 0.223 239 R C 2.209 178.568 176.300 0.098 0.000 1.088 239 R CA 1.295 57.440 56.100 0.075 0.000 0.985 239 R CB -0.345 29.989 30.300 0.057 0.000 0.880 239 R HN 0.337 nan 8.270 nan 0.000 0.451 240 Y N 2.099 122.404 120.300 0.010 0.000 2.220 240 Y HA -0.150 4.403 4.550 0.005 0.000 0.291 240 Y C 1.572 177.478 175.900 0.010 0.000 1.129 240 Y CA 1.354 59.459 58.100 0.007 0.000 1.161 240 Y CB -0.114 38.351 38.460 0.009 0.000 0.997 240 Y HN -0.071 nan 8.280 nan 0.000 0.522 241 D N 0.791 121.324 120.400 0.222 0.000 2.078 241 D HA -0.214 4.428 4.640 0.003 0.000 0.193 241 D C 2.066 178.372 176.300 0.011 0.000 0.990 241 D CA 2.250 56.327 54.000 0.128 0.000 0.827 241 D CB -0.429 40.487 40.800 0.193 0.000 0.975 241 D HN 0.627 nan 8.370 nan 0.000 0.451 242 K N 0.863 121.280 120.400 0.028 0.000 2.209 242 K HA -0.177 4.144 4.320 0.003 0.000 0.204 242 K C 2.002 178.568 176.600 -0.057 0.000 1.048 242 K CA 1.257 57.544 56.287 0.000 0.000 0.940 242 K CB -0.175 32.330 32.500 0.008 0.000 0.729 242 K HN 0.127 nan 8.250 nan 0.000 0.451 243 Q N 0.720 120.464 119.800 -0.093 0.000 2.137 243 Q HA -0.075 4.266 4.340 0.003 0.000 0.198 243 Q C 2.160 178.046 176.000 -0.191 0.000 0.960 243 Q CA 0.651 56.375 55.803 -0.132 0.000 0.847 243 Q CB 0.045 28.703 28.738 -0.134 0.000 0.915 243 Q HN 0.475 nan 8.270 nan 0.000 0.448 244 L N 0.497 121.546 121.223 -0.290 0.000 2.027 244 L HA -0.090 4.251 4.340 0.003 0.000 0.206 244 L C 2.135 178.890 176.870 -0.191 0.000 1.074 244 L CA 1.344 55.993 54.840 -0.318 0.000 0.745 244 L CB -0.636 41.144 42.059 -0.465 0.000 0.898 244 L HN 0.183 nan 8.230 nan 0.000 0.433 245 V N 0.325 120.167 119.914 -0.119 0.000 3.041 245 V HA 0.043 4.164 4.120 0.003 0.000 0.260 245 V C 1.766 177.858 176.094 -0.003 0.000 1.105 245 V CA 1.093 63.375 62.300 -0.029 0.000 1.125 245 V CB -0.343 31.562 31.823 0.137 0.000 0.730 245 V HN 0.820 nan 8.190 nan 0.000 0.479 246 G N -0.125 108.638 108.800 -0.062 0.000 2.159 246 G HA2 -0.217 3.745 3.960 0.003 0.000 0.256 246 G HA3 -0.217 3.745 3.960 0.003 0.000 0.256 246 G C 0.191 175.018 174.900 -0.122 0.000 0.977 246 G CA 0.213 45.265 45.100 -0.081 0.000 0.652 246 G HN 0.438 nan 8.290 nan 0.000 0.531 247 V N 2.364 122.189 119.914 -0.147 0.000 2.406 247 V HA 0.621 4.743 4.120 0.003 0.000 0.272 247 V C 0.978 176.994 176.094 -0.130 0.000 1.043 247 V CA 0.332 62.503 62.300 -0.217 0.000 0.915 247 V CB 1.155 32.795 31.823 -0.305 0.000 0.988 247 V HN 0.688 nan 8.190 nan 0.000 0.466 248 T N 1.200 115.679 114.554 -0.125 0.000 2.929 248 T HA 0.372 4.723 4.350 0.003 0.000 0.284 248 T C 0.808 175.468 174.700 -0.067 0.000 1.014 248 T CA -0.637 61.414 62.100 -0.082 0.000 1.051 248 T CB 1.670 70.493 68.868 -0.075 0.000 1.028 248 T HN 0.693 nan 8.240 nan 0.000 0.485 249 E N 0.950 121.126 120.200 -0.041 0.000 2.526 249 E HA -0.069 4.282 4.350 0.003 0.000 0.198 249 E C 1.429 178.001 176.600 -0.046 0.000 1.091 249 E CA 0.295 56.677 56.400 -0.030 0.000 0.880 249 E CB -0.168 29.524 29.700 -0.012 0.000 0.873 249 E HN 0.642 nan 8.360 nan 0.000 0.527 250 R N 1.313 121.781 120.500 -0.053 0.000 2.254 250 R HA 0.028 4.369 4.340 0.003 0.000 0.195 250 R C 1.213 177.480 176.300 -0.056 0.000 0.957 250 R CA 1.163 57.233 56.100 -0.051 0.000 1.024 250 R CB 0.209 30.482 30.300 -0.044 0.000 0.952 250 R HN 0.364 nan 8.270 nan 0.000 0.484 251 E N -1.350 118.805 120.200 -0.075 0.000 2.660 251 E HA 0.215 4.566 4.350 0.003 0.000 0.216 251 E C -0.368 176.180 176.600 -0.086 0.000 0.986 251 E CA -0.153 56.198 56.400 -0.083 0.000 1.037 251 E CB 0.581 30.195 29.700 -0.142 0.000 1.041 251 E HN 0.126 nan 8.360 nan 0.000 0.480 252 S N -1.085 114.582 115.700 -0.055 0.000 2.724 252 S HA 0.279 4.751 4.470 0.003 0.000 0.278 252 S C -0.687 173.893 174.600 -0.034 0.000 1.190 252 S CA -0.878 57.358 58.200 0.060 0.000 0.860 252 S CB -0.181 63.016 63.200 -0.005 0.000 1.206 252 S HN 0.102 nan 8.310 nan 0.000 0.507 253 Y N 0.631 121.073 120.300 0.237 0.000 2.495 253 Y HA 0.387 4.938 4.550 0.002 0.000 0.293 253 Y C 0.703 176.665 175.900 0.103 0.000 1.186 253 Y CA -0.487 57.703 58.100 0.151 0.000 1.266 253 Y CB -0.093 38.460 38.460 0.156 0.000 1.101 253 Y HN 0.396 nan 8.280 nan 0.000 0.517 254 V N 2.262 122.288 119.914 0.188 0.000 2.539 254 V HA -0.132 3.990 4.120 0.003 0.000 0.300 254 V C 1.101 177.245 176.094 0.084 0.000 1.019 254 V CA 0.501 62.876 62.300 0.125 0.000 1.160 254 V CB 0.671 32.534 31.823 0.066 0.000 0.901 254 V HN 0.355 nan 8.190 nan 0.000 0.481 255 K N 3.279 123.718 120.400 0.066 0.000 2.361 255 K HA 0.317 4.639 4.320 0.003 0.000 0.194 255 K C 0.730 177.338 176.600 0.013 0.000 1.032 255 K CA 0.507 56.811 56.287 0.028 0.000 1.048 255 K CB 0.598 33.095 32.500 -0.005 0.000 0.842 255 K HN 0.727 nan 8.250 nan 0.000 0.526 256 A N 0.000 122.834 122.820 0.024 0.000 2.254 256 A HA 0.000 4.322 4.320 0.003 0.000 0.244 256 A CA 0.000 52.048 52.037 0.019 0.000 0.836 256 A CB 0.000 19.020 19.000 0.033 0.000 0.831 256 A HN 0.000 nan 8.150 nan 0.000 0.486