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 3n15_1_A DATA FIRST_RESID 31 DATA SEQUENCE LGSKLLVGYW HNFDNGTGII KLKDVSPKWD VINVSFGETG GDRSTVEFSP DATA SEQUENCE VYGTDADFKS DISYLKSKGK KVVLSIGGQN GVVLLPDNAA KDRFINSIQS DATA SEQUENCE LIDKYGFDGI DIDLQSGIYL NGNDTNFKNP TTPQIVNLIS AIRTISDHYG DATA SEQUENCE PDFLLSMAPE TAYVQGGYSA YGSIWGAYLP IIYGVKDKLT YIHVQHYNAG DATA SEQUENCE SGIGMDGNNY NQGTADYEVA MADMLLHGFP VGGNANNIFP ALRSDQVMIG DATA SEQUENCE LPAAPAAAPS GGYISPTEMK KALNYIIKGV PFGGKYKLSN QSGYPAFRGL DATA SEQUENCE MSWSINWDAK NNFEFSNNYR TYFDGL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.872 176.870 0.003 0.000 1.165 31 L CA 0.000 54.851 54.840 0.018 0.000 0.813 31 L CB 0.000 42.086 42.059 0.045 0.000 0.961 32 G N 0.788 109.581 108.800 -0.011 0.000 2.699 32 G HA2 0.216 4.655 3.960 0.799 0.000 0.246 32 G HA3 0.216 4.655 3.960 0.799 0.000 0.246 32 G C 0.995 175.861 174.900 -0.055 0.000 1.219 32 G CA 0.365 45.446 45.100 -0.031 0.000 0.866 32 G HN 0.805 nan 8.290 nan 0.000 0.572 33 S N -1.017 114.644 115.700 -0.065 0.000 2.501 33 S HA 0.181 5.130 4.470 0.799 0.000 0.220 33 S C 0.713 175.218 174.600 -0.159 0.000 0.997 33 S CA 0.408 58.561 58.200 -0.078 0.000 0.919 33 S CB 0.281 63.457 63.200 -0.040 0.000 0.778 33 S HN 0.309 nan 8.310 nan 0.000 0.523 34 K N 1.678 121.945 120.400 -0.221 0.000 2.604 34 K HA 0.512 5.311 4.320 0.799 0.000 0.247 34 K C -1.323 175.014 176.600 -0.438 0.000 0.956 34 K CA -0.119 55.885 56.287 -0.473 0.000 0.896 34 K CB 1.700 33.871 32.500 -0.549 0.000 1.131 34 K HN 0.289 nan 8.250 nan 0.000 0.440 35 L N 3.020 123.986 121.223 -0.428 0.000 2.334 35 L HA 0.578 5.397 4.340 0.799 0.000 0.272 35 L C -0.036 176.785 176.870 -0.081 0.000 1.020 35 L CA -1.141 53.569 54.840 -0.217 0.000 0.812 35 L CB 1.214 43.131 42.059 -0.238 0.000 1.264 35 L HN 0.271 nan 8.230 nan 0.000 0.439 36 L N 2.985 124.273 121.223 0.108 0.000 2.298 36 L HA 0.500 5.320 4.340 0.799 0.000 0.284 36 L C -0.812 176.308 176.870 0.416 0.000 1.013 36 L CA -0.674 54.360 54.840 0.323 0.000 0.824 36 L CB 1.903 44.125 42.059 0.272 0.000 1.221 36 L HN 0.273 nan 8.230 nan 0.000 0.418 37 V N 2.375 122.507 119.914 0.364 0.000 2.384 37 V HA 0.656 5.255 4.120 0.799 0.000 0.287 37 V C 0.459 176.625 176.094 0.121 0.000 1.020 37 V CA -0.455 61.962 62.300 0.197 0.000 0.850 37 V CB 1.594 33.440 31.823 0.039 0.000 0.987 37 V HN 0.855 nan 8.190 nan 0.000 0.436 38 G N 3.121 111.810 108.800 -0.186 0.000 2.530 38 G HA2 0.589 5.028 3.960 0.799 0.000 0.316 38 G HA3 0.589 5.028 3.960 0.799 0.000 0.316 38 G C -1.349 173.236 174.900 -0.526 0.000 1.298 38 G CA -0.474 44.160 45.100 -0.777 0.000 0.948 38 G HN 0.477 nan 8.290 nan 0.000 0.486 39 Y N 0.395 120.476 120.300 -0.366 0.000 2.359 39 Y HA 0.365 5.238 4.550 0.538 0.000 0.330 39 Y C -0.068 175.627 175.900 -0.342 0.000 1.143 39 Y CA 0.042 58.020 58.100 -0.202 0.000 1.318 39 Y CB 1.337 39.813 38.460 0.027 0.000 1.234 39 Y HN 0.614 nan 8.280 nan 0.000 0.522 40 W N 5.021 126.160 121.300 -0.268 0.000 2.471 40 W HA 0.387 5.508 4.660 0.768 0.000 0.318 40 W C -0.934 175.429 176.519 -0.261 0.000 1.034 40 W CA -0.978 56.170 57.345 -0.329 0.000 1.224 40 W CB 0.500 29.830 29.460 -0.216 0.000 1.335 40 W HN 0.550 nan 8.180 nan 0.000 0.452 41 H N 4.621 123.008 119.070 -1.138 0.000 2.878 41 H HA -0.004 5.027 4.556 0.792 0.000 0.290 41 H C 0.229 174.686 175.328 -1.453 0.000 1.065 41 H CA -0.070 55.071 56.048 -1.511 0.000 1.477 41 H CB 0.698 29.347 29.762 -1.855 0.000 1.484 41 H HN 0.354 nan 8.280 nan 0.000 0.504 42 N N 4.734 123.095 118.700 -0.565 0.000 2.843 42 N HA 0.078 5.298 4.740 0.799 0.000 0.284 42 N C -1.612 173.915 175.510 0.028 0.000 1.274 42 N CA -0.247 52.734 53.050 -0.115 0.000 1.045 42 N CB -0.440 38.286 38.487 0.399 0.000 1.370 42 N HN 0.418 nan 8.380 nan 0.000 0.525 43 F N -2.771 117.092 119.950 -0.144 0.000 2.793 43 F HA 0.314 5.302 4.527 0.768 0.000 0.316 43 F C -1.622 174.113 175.800 -0.107 0.000 1.147 43 F CA -1.532 56.417 58.000 -0.085 0.000 0.930 43 F CB 0.493 39.473 39.000 -0.032 0.000 1.277 43 F HN -0.231 nan 8.300 nan 0.000 0.443 44 D N 1.790 122.279 120.400 0.149 0.000 2.392 44 D HA 0.259 5.379 4.640 0.799 0.000 0.228 44 D C -0.151 176.249 176.300 0.168 0.000 1.074 44 D CA -0.348 53.682 54.000 0.050 0.000 0.838 44 D CB 0.804 41.594 40.800 -0.016 0.000 1.067 44 D HN 0.682 nan 8.370 nan 0.000 0.511 45 N N 3.041 121.857 118.700 0.194 0.000 2.251 45 N HA 0.185 5.404 4.740 0.799 0.000 0.217 45 N C 1.145 176.679 175.510 0.040 0.000 1.124 45 N CA 0.182 53.335 53.050 0.171 0.000 0.843 45 N CB 0.638 39.302 38.487 0.295 0.000 1.024 45 N HN 0.555 nan 8.380 nan 0.000 0.501 46 G N -0.170 108.609 108.800 -0.035 0.000 2.238 46 G HA2 -0.328 4.111 3.960 0.799 0.000 0.217 46 G HA3 -0.328 4.111 3.960 0.799 0.000 0.217 46 G C 0.912 175.687 174.900 -0.208 0.000 0.996 46 G CA 0.479 45.527 45.100 -0.087 0.000 0.632 46 G HN 0.571 nan 8.290 nan 0.000 0.503 47 T N -0.514 113.837 114.554 -0.338 0.000 3.100 47 T HA 0.500 5.330 4.350 0.799 0.000 0.253 47 T C 1.816 176.284 174.700 -0.387 0.000 1.118 47 T CA 1.371 63.164 62.100 -0.513 0.000 1.058 47 T CB 0.518 68.840 68.868 -0.910 0.000 0.953 47 T HN 2.387 nan 8.240 nan 0.000 0.515 48 G N 0.964 109.594 108.800 -0.284 0.000 2.756 48 G HA2 -0.051 4.388 3.960 0.799 0.000 0.678 48 G HA3 -0.051 4.388 3.960 0.799 0.000 0.678 48 G C -0.826 173.878 174.900 -0.326 0.000 1.349 48 G CA -0.641 44.309 45.100 -0.249 0.000 0.847 48 G HN 0.559 nan 8.290 nan 0.000 0.548 49 I N 0.320 120.724 120.570 -0.275 0.000 2.359 49 I HA 0.488 5.137 4.170 0.799 0.000 0.294 49 I C 0.474 176.425 176.117 -0.277 0.000 0.987 49 I CA -0.718 60.383 61.300 -0.332 0.000 1.225 49 I CB 1.489 39.356 38.000 -0.223 0.000 1.366 49 I HN 0.377 nan 8.210 nan 0.000 0.466 50 I N 6.741 127.136 120.570 -0.291 0.000 2.354 50 I HA 0.259 4.908 4.170 0.799 0.000 0.286 50 I C 0.030 176.221 176.117 0.124 0.000 1.007 50 I CA -0.783 60.465 61.300 -0.085 0.000 1.167 50 I CB 0.859 38.839 38.000 -0.033 0.000 1.320 50 I HN 0.469 nan 8.210 nan 0.000 0.458 51 K N 5.303 125.646 120.400 -0.094 0.000 2.414 51 K HA 0.123 4.922 4.320 0.799 0.000 0.272 51 K C 1.048 177.714 176.600 0.110 0.000 0.993 51 K CA -0.229 55.921 56.287 -0.228 0.000 0.964 51 K CB 1.022 33.236 32.500 -0.477 0.000 0.925 51 K HN 0.583 nan 8.250 nan 0.000 0.487 52 L N 2.513 123.843 121.223 0.178 0.000 2.013 52 L HA -0.277 4.542 4.340 0.799 0.000 0.212 52 L C 1.917 178.793 176.870 0.009 0.000 1.073 52 L CA 1.758 56.572 54.840 -0.043 0.000 0.753 52 L CB -0.361 41.540 42.059 -0.264 0.000 0.890 52 L HN 0.606 nan 8.230 nan 0.000 0.432 53 K N -0.494 119.917 120.400 0.018 0.000 2.515 53 K HA -0.104 4.695 4.320 0.799 0.000 0.196 53 K C 0.803 177.431 176.600 0.047 0.000 1.038 53 K CA 0.668 56.969 56.287 0.024 0.000 0.967 53 K CB -0.010 32.411 32.500 -0.131 0.000 0.780 53 K HN 0.300 nan 8.250 nan 0.000 0.483 54 D N 0.222 120.652 120.400 0.050 0.000 2.349 54 D HA 0.009 5.129 4.640 0.799 0.000 0.214 54 D C -0.138 176.237 176.300 0.126 0.000 1.063 54 D CA 0.130 54.169 54.000 0.065 0.000 0.847 54 D CB 0.398 41.219 40.800 0.034 0.000 0.933 54 D HN -0.147 nan 8.370 nan 0.000 0.513 55 V N 1.557 121.562 119.914 0.151 0.000 2.585 55 V HA -0.026 4.573 4.120 0.799 0.000 0.296 55 V C 0.993 177.232 176.094 0.242 0.000 1.035 55 V CA -0.337 62.096 62.300 0.221 0.000 1.084 55 V CB 1.216 33.144 31.823 0.176 0.000 0.953 55 V HN 0.082 nan 8.190 nan 0.000 0.483 56 S N 7.787 123.683 115.700 0.328 0.000 2.563 56 S HA 0.053 5.003 4.470 0.799 0.000 0.294 56 S C -0.751 173.971 174.600 0.203 0.000 1.279 56 S CA -0.644 57.674 58.200 0.197 0.000 1.069 56 S CB 0.583 63.871 63.200 0.146 0.000 0.828 56 S HN 0.736 nan 8.310 nan 0.000 0.497 57 P HA 0.013 nan 4.420 nan 0.000 0.234 57 P C 0.602 177.920 177.300 0.030 0.000 1.167 57 P CA 0.543 63.683 63.100 0.066 0.000 0.763 57 P CB 0.126 31.837 31.700 0.020 0.000 0.835 58 K N -0.794 119.572 120.400 -0.056 0.000 2.280 58 K HA -0.090 4.710 4.320 0.799 0.000 0.202 58 K C 0.490 176.999 176.600 -0.153 0.000 1.047 58 K CA 0.723 56.914 56.287 -0.161 0.000 0.942 58 K CB -0.518 31.795 32.500 -0.311 0.000 0.739 58 K HN 0.256 nan 8.250 nan 0.000 0.457 59 W N 1.245 122.603 121.300 0.097 0.000 2.266 59 W HA 0.081 5.234 4.660 0.822 0.000 0.317 59 W C 0.802 177.349 176.519 0.047 0.000 1.310 59 W CA -0.593 56.807 57.345 0.092 0.000 1.207 59 W CB 0.633 30.143 29.460 0.083 0.000 1.199 59 W HN 0.006 nan 8.180 nan 0.000 0.544 60 D N 1.463 122.025 120.400 0.270 0.000 2.240 60 D HA 0.017 5.137 4.640 0.799 0.000 0.206 60 D C -0.025 176.347 176.300 0.121 0.000 0.963 60 D CA 0.910 54.994 54.000 0.140 0.000 0.863 60 D CB 0.538 41.388 40.800 0.082 0.000 0.973 60 D HN 0.011 nan 8.370 nan 0.000 0.501 61 V N 1.637 121.642 119.914 0.153 0.000 2.686 61 V HA 0.368 4.968 4.120 0.799 0.000 0.306 61 V C -0.394 175.713 176.094 0.021 0.000 1.065 61 V CA -0.712 61.637 62.300 0.081 0.000 0.894 61 V CB 2.818 34.709 31.823 0.114 0.000 1.004 61 V HN -0.098 nan 8.190 nan 0.000 0.424 62 I N 3.947 124.484 120.570 -0.055 0.000 2.354 62 I HA 0.420 5.070 4.170 0.799 0.000 0.286 62 I C -0.500 175.523 176.117 -0.156 0.000 1.007 62 I CA -0.490 60.726 61.300 -0.141 0.000 1.167 62 I CB 1.567 39.462 38.000 -0.176 0.000 1.320 62 I HN 0.521 nan 8.210 nan 0.000 0.458 63 N N 6.236 124.794 118.700 -0.238 0.000 2.469 63 N HA 0.204 5.423 4.740 0.799 0.000 0.239 63 N C -0.446 175.014 175.510 -0.085 0.000 1.053 63 N CA -0.239 52.642 53.050 -0.282 0.000 0.937 63 N CB 1.423 39.445 38.487 -0.776 0.000 1.163 63 N HN 0.225 nan 8.380 nan 0.000 0.509 64 V N 1.778 121.679 119.914 -0.021 0.000 2.521 64 V HA 0.120 4.720 4.120 0.799 0.000 0.286 64 V C 0.369 176.534 176.094 0.119 0.000 1.034 64 V CA 0.141 62.552 62.300 0.185 0.000 1.045 64 V CB 0.430 32.353 31.823 0.166 0.000 0.974 64 V HN 0.511 nan 8.190 nan 0.000 0.480 65 S N 5.982 121.776 115.700 0.157 0.000 2.596 65 S HA 0.784 5.734 4.470 0.799 0.000 0.318 65 S C -0.857 173.808 174.600 0.108 0.000 1.097 65 S CA -0.354 57.637 58.200 -0.349 0.000 1.080 65 S CB 0.676 63.379 63.200 -0.828 0.000 0.991 65 S HN 0.478 nan 8.310 nan 0.000 0.471 66 F N 0.322 120.584 119.950 0.522 0.000 2.626 66 F HA 0.623 5.389 4.527 0.399 0.000 0.311 66 F C 0.794 176.805 175.800 0.352 0.000 1.088 66 F CA -0.972 57.250 58.000 0.370 0.000 0.949 66 F CB 1.445 40.616 39.000 0.284 0.000 1.322 66 F HN 0.620 nan 8.300 nan 0.000 0.461 67 G N 1.106 110.162 108.800 0.427 0.000 2.406 67 G HA2 0.516 4.955 3.960 0.799 0.000 0.251 67 G HA3 0.516 4.955 3.960 0.799 0.000 0.251 67 G C -0.945 174.128 174.900 0.288 0.000 1.271 67 G CA 0.013 45.311 45.100 0.329 0.000 0.859 67 G HN 0.647 nan 8.290 nan 0.000 0.540 68 E N -0.511 119.832 120.200 0.238 0.000 2.445 68 E HA 0.625 5.454 4.350 0.799 0.000 0.273 68 E C -0.168 176.514 176.600 0.136 0.000 0.961 68 E CA -0.823 55.675 56.400 0.164 0.000 0.807 68 E CB 2.122 31.903 29.700 0.135 0.000 1.362 68 E HN 0.610 nan 8.360 nan 0.000 0.453 69 T N -2.081 112.534 114.554 0.103 0.000 2.932 69 T HA 0.739 5.568 4.350 0.799 0.000 0.289 69 T C 0.425 175.165 174.700 0.066 0.000 1.039 69 T CA -0.543 61.613 62.100 0.094 0.000 1.024 69 T CB 1.610 70.535 68.868 0.096 0.000 1.090 69 T HN 0.479 nan 8.240 nan 0.000 0.496 70 G N 0.059 108.896 108.800 0.062 0.000 2.773 70 G HA2 0.503 4.942 3.960 0.799 0.000 0.186 70 G HA3 0.503 4.942 3.960 0.799 0.000 0.186 70 G C 1.249 176.172 174.900 0.038 0.000 1.411 70 G CA -0.301 44.826 45.100 0.045 0.000 1.054 70 G HN 1.045 nan 8.290 nan 0.000 0.579 71 G N 0.447 109.266 108.800 0.031 0.000 2.469 71 G HA2 -0.251 4.189 3.960 0.799 0.000 0.220 71 G HA3 -0.251 4.189 3.960 0.799 0.000 0.220 71 G C 1.277 176.194 174.900 0.027 0.000 1.136 71 G CA 1.837 46.953 45.100 0.025 0.000 0.759 71 G HN 0.657 nan 8.290 nan 0.000 0.562 72 D N -0.683 119.738 120.400 0.035 0.000 2.363 72 D HA -0.034 5.085 4.640 0.799 0.000 0.226 72 D C 1.309 177.633 176.300 0.040 0.000 1.020 72 D CA -0.123 53.899 54.000 0.036 0.000 0.892 72 D CB -0.150 40.675 40.800 0.042 0.000 0.900 72 D HN 0.044 nan 8.370 nan 0.000 0.531 73 R N -0.816 119.710 120.500 0.043 0.000 3.847 73 R HA -0.188 4.631 4.340 0.799 0.000 0.304 73 R C 0.806 177.142 176.300 0.059 0.000 1.203 73 R CA 1.179 57.304 56.100 0.042 0.000 0.835 73 R CB -2.920 27.392 30.300 0.019 0.000 1.253 73 R HN 0.578 nan 8.270 nan 0.000 0.516 74 S N -4.624 111.132 115.700 0.094 0.000 2.658 74 S HA 0.106 5.055 4.470 0.799 0.000 0.277 74 S C 0.463 175.194 174.600 0.218 0.000 1.078 74 S CA -0.146 58.143 58.200 0.149 0.000 1.124 74 S CB 0.817 64.076 63.200 0.099 0.000 1.016 74 S HN 0.060 nan 8.310 nan 0.000 0.543 75 T N 3.610 118.251 114.554 0.144 0.000 2.723 75 T HA 0.552 5.382 4.350 0.799 0.000 0.297 75 T C -0.168 174.608 174.700 0.126 0.000 0.925 75 T CA -0.184 61.989 62.100 0.122 0.000 1.030 75 T CB 1.088 70.008 68.868 0.087 0.000 0.905 75 T HN 0.185 nan 8.240 nan 0.000 0.502 76 V N 3.977 123.960 119.914 0.116 0.000 2.649 76 V HA 0.336 4.935 4.120 0.799 0.000 0.292 76 V C 0.420 176.593 176.094 0.132 0.000 1.055 76 V CA -0.355 62.017 62.300 0.120 0.000 1.023 76 V CB 1.316 33.172 31.823 0.056 0.000 0.992 76 V HN 0.767 nan 8.190 nan 0.000 0.480 77 E N 2.653 122.951 120.200 0.165 0.000 2.288 77 E HA 0.725 5.555 4.350 0.799 0.000 0.268 77 E C -1.494 175.275 176.600 0.282 0.000 0.885 77 E CA -0.501 56.011 56.400 0.187 0.000 0.767 77 E CB 2.248 32.026 29.700 0.130 0.000 1.220 77 E HN 0.501 nan 8.360 nan 0.000 0.427 78 F N 1.900 121.919 119.950 0.115 0.000 2.622 78 F HA 0.556 5.566 4.527 0.804 0.000 0.318 78 F C -1.652 174.186 175.800 0.063 0.000 1.135 78 F CA -0.324 57.730 58.000 0.090 0.000 1.015 78 F CB 1.743 40.800 39.000 0.095 0.000 1.275 78 F HN 0.322 nan 8.300 nan 0.000 0.457 79 S N 7.039 122.218 115.700 -0.868 0.000 2.614 79 S HA 0.642 5.592 4.470 0.799 0.000 0.288 79 S C -2.962 170.931 174.600 -1.178 0.000 1.137 79 S CA -1.566 56.195 58.200 -0.733 0.000 0.992 79 S CB 1.725 64.749 63.200 -0.294 0.000 1.026 79 S HN 0.457 nan 8.310 nan 0.000 0.486 80 P HA 0.042 nan 4.420 nan 0.000 0.266 80 P C 0.843 177.824 177.300 -0.533 0.000 1.195 80 P CA -0.121 62.318 63.100 -1.102 0.000 0.768 80 P CB 0.836 31.691 31.700 -1.409 0.000 0.838 81 V N 3.054 122.811 119.914 -0.262 0.000 2.809 81 V HA -0.077 4.523 4.120 0.799 0.000 0.256 81 V C 0.407 176.560 176.094 0.098 0.000 1.080 81 V CA 1.370 63.647 62.300 -0.039 0.000 1.102 81 V CB -1.026 30.821 31.823 0.040 0.000 0.705 81 V HN 0.636 nan 8.190 nan 0.000 0.475 82 Y N -2.069 118.242 120.300 0.018 0.000 2.581 82 Y HA 0.759 5.785 4.550 0.795 0.000 0.345 82 Y C -0.108 175.852 175.900 0.100 0.000 1.036 82 Y CA -0.793 57.347 58.100 0.067 0.000 1.042 82 Y CB 1.177 39.711 38.460 0.123 0.000 1.289 82 Y HN 0.266 nan 8.280 nan 0.000 0.471 83 G N 1.183 109.996 108.800 0.023 0.000 2.716 83 G HA2 0.145 4.584 3.960 0.799 0.000 0.686 83 G HA3 0.145 4.584 3.960 0.799 0.000 0.686 83 G C -0.302 174.583 174.900 -0.026 0.000 1.337 83 G CA -0.517 44.572 45.100 -0.018 0.000 0.829 83 G HN 1.567 nan 8.290 nan 0.000 0.599 84 T N -0.852 113.720 114.554 0.029 0.000 2.748 84 T HA 0.394 5.223 4.350 0.799 0.000 0.304 84 T C 1.165 175.914 174.700 0.082 0.000 1.041 84 T CA 0.771 62.895 62.100 0.039 0.000 1.033 84 T CB 0.847 69.741 68.868 0.044 0.000 0.995 84 T HN 0.488 nan 8.240 nan 0.000 0.536 85 D N 1.046 121.513 120.400 0.111 0.000 2.149 85 D HA -0.064 5.055 4.640 0.799 0.000 0.198 85 D C 2.321 178.746 176.300 0.208 0.000 0.990 85 D CA 1.738 55.883 54.000 0.243 0.000 0.839 85 D CB -0.819 40.066 40.800 0.143 0.000 0.948 85 D HN 0.749 nan 8.370 nan 0.000 0.460 86 A N 0.880 123.755 122.820 0.092 0.000 1.930 86 A HA -0.172 4.628 4.320 0.799 0.000 0.217 86 A C 1.827 179.454 177.584 0.072 0.000 1.175 86 A CA 1.522 53.593 52.037 0.056 0.000 0.627 86 A CB -0.343 18.671 19.000 0.024 0.000 0.815 86 A HN 0.004 nan 8.150 nan 0.000 0.443 87 D N -1.076 119.374 120.400 0.083 0.000 2.123 87 D HA -0.138 4.982 4.640 0.799 0.000 0.196 87 D C 1.578 177.926 176.300 0.079 0.000 0.992 87 D CA 1.184 55.228 54.000 0.073 0.000 0.833 87 D CB -0.378 40.471 40.800 0.081 0.000 0.954 87 D HN 0.436 nan 8.370 nan 0.000 0.455 88 F N 1.528 121.445 119.950 -0.055 0.000 2.113 88 F HA -0.081 4.918 4.527 0.787 0.000 0.297 88 F C 2.255 178.040 175.800 -0.025 0.000 1.103 88 F CA 1.268 59.206 58.000 -0.104 0.000 1.248 88 F CB -0.045 38.878 39.000 -0.128 0.000 0.999 88 F HN -0.209 nan 8.300 nan 0.000 0.475 89 K N -0.498 120.013 120.400 0.184 0.000 2.063 89 K HA -0.221 4.579 4.320 0.799 0.000 0.208 89 K C 2.475 179.032 176.600 -0.072 0.000 1.048 89 K CA 1.629 57.937 56.287 0.035 0.000 0.928 89 K CB -0.508 32.014 32.500 0.036 0.000 0.713 89 K HN 0.297 nan 8.250 nan 0.000 0.442 90 S N 0.642 116.322 115.700 -0.035 0.000 2.368 90 S HA -0.149 4.800 4.470 0.799 0.000 0.224 90 S C 1.384 175.955 174.600 -0.047 0.000 1.029 90 S CA 1.672 59.854 58.200 -0.030 0.000 0.988 90 S CB -0.350 62.847 63.200 -0.006 0.000 0.838 90 S HN 0.345 nan 8.310 nan 0.000 0.462 91 D N 1.274 121.610 120.400 -0.107 0.000 2.144 91 D HA -0.021 5.099 4.640 0.799 0.000 0.199 91 D C 1.845 178.041 176.300 -0.172 0.000 0.984 91 D CA 1.071 54.994 54.000 -0.128 0.000 0.834 91 D CB -0.365 40.329 40.800 -0.177 0.000 0.955 91 D HN 0.482 nan 8.370 nan 0.000 0.465 92 I N 0.532 120.907 120.570 -0.326 0.000 2.226 92 I HA -0.235 4.415 4.170 0.799 0.000 0.245 92 I C 2.252 178.272 176.117 -0.162 0.000 1.100 92 I CA 0.755 61.864 61.300 -0.319 0.000 1.374 92 I CB -0.137 37.600 38.000 -0.438 0.000 1.057 92 I HN -0.100 nan 8.210 nan 0.000 0.413 93 S N 0.028 115.666 115.700 -0.105 0.000 2.368 93 S HA -0.239 4.711 4.470 0.799 0.000 0.225 93 S C 1.939 176.527 174.600 -0.018 0.000 1.030 93 S CA 1.310 59.477 58.200 -0.055 0.000 0.999 93 S CB -0.486 62.696 63.200 -0.029 0.000 0.844 93 S HN 0.454 nan 8.310 nan 0.000 0.459 94 Y N 2.353 122.595 120.300 -0.098 0.000 2.128 94 Y HA -0.135 4.893 4.550 0.797 0.000 0.284 94 Y C 1.904 177.758 175.900 -0.075 0.000 1.154 94 Y CA 1.395 59.450 58.100 -0.075 0.000 1.149 94 Y CB -0.487 37.932 38.460 -0.068 0.000 0.976 94 Y HN 0.132 nan 8.280 nan 0.000 0.505 95 L N 0.166 121.350 121.223 -0.066 0.000 2.046 95 L HA -0.253 4.566 4.340 0.799 0.000 0.208 95 L C 2.461 179.231 176.870 -0.167 0.000 1.077 95 L CA 1.759 56.513 54.840 -0.142 0.000 0.747 95 L CB -0.577 41.432 42.059 -0.082 0.000 0.896 95 L HN 0.183 nan 8.230 nan 0.000 0.432 96 K N -0.037 120.283 120.400 -0.133 0.000 2.147 96 K HA -0.157 4.642 4.320 0.799 0.000 0.205 96 K C 2.269 178.797 176.600 -0.121 0.000 1.049 96 K CA 1.700 57.922 56.287 -0.108 0.000 0.936 96 K CB -0.220 32.228 32.500 -0.086 0.000 0.722 96 K HN 0.390 nan 8.250 nan 0.000 0.446 97 S N 0.762 116.365 115.700 -0.161 0.000 2.474 97 S HA -0.026 4.923 4.470 0.799 0.000 0.235 97 S C 1.487 175.966 174.600 -0.202 0.000 0.997 97 S CA 0.780 58.880 58.200 -0.166 0.000 0.949 97 S CB 0.080 63.173 63.200 -0.177 0.000 0.766 97 S HN 0.068 nan 8.310 nan 0.000 0.517 98 K N 0.680 120.927 120.400 -0.256 0.000 2.404 98 K HA 0.305 5.104 4.320 0.799 0.000 0.194 98 K C 1.382 177.908 176.600 -0.124 0.000 1.023 98 K CA 0.575 56.730 56.287 -0.221 0.000 1.094 98 K CB -0.054 32.273 32.500 -0.289 0.000 0.841 98 K HN 0.586 nan 8.250 nan 0.000 0.523 99 G N 1.517 110.257 108.800 -0.101 0.000 2.175 99 G HA2 -0.215 4.224 3.960 0.799 0.000 0.244 99 G HA3 -0.215 4.224 3.960 0.799 0.000 0.244 99 G C -0.012 174.862 174.900 -0.043 0.000 0.982 99 G CA -0.148 44.916 45.100 -0.060 0.000 0.641 99 G HN 0.125 nan 8.290 nan 0.000 0.527 100 K N 0.574 120.941 120.400 -0.055 0.000 2.154 100 K HA 0.576 5.375 4.320 0.799 0.000 0.264 100 K C 0.290 176.868 176.600 -0.037 0.000 1.008 100 K CA -0.270 55.999 56.287 -0.029 0.000 0.937 100 K CB 0.878 33.361 32.500 -0.028 0.000 1.002 100 K HN 0.112 nan 8.250 nan 0.000 0.469 101 K N 1.146 121.534 120.400 -0.019 0.000 2.182 101 K HA 0.417 5.217 4.320 0.799 0.000 0.262 101 K C -0.579 175.994 176.600 -0.046 0.000 0.957 101 K CA -0.890 55.378 56.287 -0.032 0.000 0.842 101 K CB 1.758 34.248 32.500 -0.015 0.000 1.099 101 K HN 0.213 nan 8.250 nan 0.000 0.438 102 V N 2.915 122.798 119.914 -0.051 0.000 2.407 102 V HA 0.341 4.940 4.120 0.799 0.000 0.291 102 V C -0.329 175.804 176.094 0.066 0.000 1.018 102 V CA -0.953 61.328 62.300 -0.032 0.000 0.842 102 V CB 1.806 33.576 31.823 -0.090 0.000 0.996 102 V HN 0.400 nan 8.190 nan 0.000 0.426 103 V N 5.659 125.560 119.914 -0.021 0.000 2.628 103 V HA 0.485 5.084 4.120 0.799 0.000 0.306 103 V C -0.423 175.468 176.094 -0.339 0.000 1.045 103 V CA -0.783 61.429 62.300 -0.146 0.000 0.905 103 V CB 2.112 33.836 31.823 -0.165 0.000 0.997 103 V HN 0.697 nan 8.190 nan 0.000 0.436 104 L N 4.206 125.042 121.223 -0.646 0.000 2.260 104 L HA 0.519 5.338 4.340 0.799 0.000 0.289 104 L C 0.318 176.991 176.870 -0.329 0.000 1.057 104 L CA 0.780 55.085 54.840 -0.891 0.000 0.811 104 L CB 1.278 42.540 42.059 -1.329 0.000 1.184 104 L HN 0.679 nan 8.230 nan 0.000 0.429 105 S N 5.496 121.129 115.700 -0.112 0.000 2.499 105 S HA 0.617 5.567 4.470 0.799 0.000 0.279 105 S C -0.252 174.555 174.600 0.346 0.000 1.219 105 S CA -0.547 57.781 58.200 0.213 0.000 1.062 105 S CB 0.128 63.614 63.200 0.477 0.000 0.978 105 S HN 0.522 nan 8.310 nan 0.000 0.489 106 I N 5.039 125.788 120.570 0.300 0.000 2.330 106 I HA 0.610 5.259 4.170 0.799 0.000 0.289 106 I C 1.009 177.239 176.117 0.187 0.000 1.001 106 I CA 0.089 61.540 61.300 0.253 0.000 1.193 106 I CB 1.121 39.250 38.000 0.215 0.000 1.345 106 I HN 0.949 nan 8.210 nan 0.000 0.461 107 G N 3.979 112.813 108.800 0.057 0.000 2.344 107 G HA2 0.165 4.604 3.960 0.799 0.000 0.215 107 G HA3 0.165 4.604 3.960 0.799 0.000 0.215 107 G C 0.432 174.830 174.900 -0.836 0.000 1.293 107 G CA 0.070 45.037 45.100 -0.221 0.000 1.305 107 G HN 1.324 nan 8.290 nan 0.000 0.484 108 G N -0.126 108.020 108.800 -1.090 0.000 2.707 108 G HA2 -0.095 4.344 3.960 0.799 0.000 0.279 108 G HA3 -0.095 4.344 3.960 0.799 0.000 0.279 108 G C 0.981 175.445 174.900 -0.728 0.000 1.345 108 G CA 1.498 45.826 45.100 -1.287 0.000 0.912 108 G HN 1.745 nan 8.290 nan 0.000 0.563 109 Q N -0.550 118.917 119.800 -0.556 0.000 2.096 109 Q HA -0.144 4.676 4.340 0.799 0.000 0.204 109 Q C 2.202 178.052 176.000 -0.250 0.000 0.982 109 Q CA 2.262 57.866 55.803 -0.332 0.000 0.850 109 Q CB -0.218 28.359 28.738 -0.268 0.000 0.901 109 Q HN 0.723 nan 8.270 nan 0.000 0.422 110 N N -0.744 117.805 118.700 -0.252 0.000 2.236 110 N HA 0.145 5.365 4.740 0.799 0.000 0.196 110 N C -0.037 175.387 175.510 -0.143 0.000 1.114 110 N CA -0.027 52.924 53.050 -0.164 0.000 0.859 110 N CB 0.717 39.122 38.487 -0.136 0.000 0.982 110 N HN 0.135 nan 8.380 nan 0.000 0.493 111 G N 0.697 109.376 108.800 -0.202 0.000 2.432 111 G HA2 0.418 4.857 3.960 0.799 0.000 0.257 111 G HA3 0.418 4.857 3.960 0.799 0.000 0.257 111 G C -0.565 174.281 174.900 -0.090 0.000 1.238 111 G CA -0.073 44.948 45.100 -0.132 0.000 0.838 111 G HN -0.044 nan 8.290 nan 0.000 0.547 112 V N 2.267 122.158 119.914 -0.038 0.000 2.525 112 V HA 0.406 5.005 4.120 0.799 0.000 0.299 112 V C -0.465 175.625 176.094 -0.006 0.000 1.034 112 V CA -0.628 61.654 62.300 -0.029 0.000 0.863 112 V CB 1.794 33.605 31.823 -0.019 0.000 0.999 112 V HN 0.564 nan 8.190 nan 0.000 0.423 113 V N 6.540 126.433 119.914 -0.034 0.000 2.483 113 V HA 0.558 5.158 4.120 0.799 0.000 0.297 113 V C -0.506 175.522 176.094 -0.110 0.000 1.027 113 V CA -0.444 61.824 62.300 -0.053 0.000 0.855 113 V CB 1.899 33.670 31.823 -0.086 0.000 0.995 113 V HN 0.662 nan 8.190 nan 0.000 0.424 114 L N 6.174 127.345 121.223 -0.088 0.000 2.349 114 L HA 0.596 5.415 4.340 0.799 0.000 0.278 114 L C -0.707 176.101 176.870 -0.103 0.000 0.996 114 L CA -0.438 54.351 54.840 -0.084 0.000 0.825 114 L CB 1.951 43.991 42.059 -0.032 0.000 1.243 114 L HN 0.489 nan 8.230 nan 0.000 0.412 115 L N 5.382 126.524 121.223 -0.134 0.000 2.581 115 L HA 0.295 5.114 4.340 0.799 0.000 0.241 115 L C -1.553 175.274 176.870 -0.071 0.000 1.265 115 L CA -1.156 53.611 54.840 -0.121 0.000 0.954 115 L CB 0.908 42.843 42.059 -0.208 0.000 1.269 115 L HN 0.393 nan 8.230 nan 0.000 0.475 116 P HA -0.071 nan 4.420 nan 0.000 0.229 116 P C -0.374 176.916 177.300 -0.016 0.000 1.160 116 P CA 1.023 64.109 63.100 -0.023 0.000 0.777 116 P CB 0.172 31.865 31.700 -0.012 0.000 0.814 117 D N -3.322 117.069 120.400 -0.015 0.000 2.677 117 D HA 0.049 5.168 4.640 0.799 0.000 0.298 117 D C 0.656 176.955 176.300 -0.002 0.000 1.250 117 D CA -0.860 53.137 54.000 -0.006 0.000 0.888 117 D CB -0.605 40.194 40.800 -0.000 0.000 1.397 117 D HN -0.360 nan 8.370 nan 0.000 0.461 118 N N -0.601 118.101 118.700 0.004 0.000 2.120 118 N HA -0.214 5.005 4.740 0.799 0.000 0.188 118 N C 1.725 177.246 175.510 0.018 0.000 1.024 118 N CA 1.482 54.538 53.050 0.010 0.000 0.852 118 N CB -0.093 38.400 38.487 0.010 0.000 1.003 118 N HN 0.531 nan 8.380 nan 0.000 0.424 119 A N 1.004 123.834 122.820 0.016 0.000 1.908 119 A HA -0.060 4.740 4.320 0.799 0.000 0.218 119 A C 2.370 179.974 177.584 0.034 0.000 1.181 119 A CA 1.936 53.986 52.037 0.022 0.000 0.627 119 A CB -0.859 18.151 19.000 0.018 0.000 0.818 119 A HN 0.432 nan 8.150 nan 0.000 0.445 120 A N -0.398 122.439 122.820 0.028 0.000 1.898 120 A HA -0.156 4.643 4.320 0.799 0.000 0.216 120 A C 2.140 179.763 177.584 0.065 0.000 1.181 120 A CA 1.948 54.008 52.037 0.038 0.000 0.620 120 A CB -0.462 18.543 19.000 0.009 0.000 0.819 120 A HN 0.557 nan 8.150 nan 0.000 0.442 121 K N -0.492 119.934 120.400 0.043 0.000 2.063 121 K HA -0.219 4.581 4.320 0.799 0.000 0.208 121 K C 1.196 177.879 176.600 0.139 0.000 1.048 121 K CA 1.810 58.142 56.287 0.075 0.000 0.928 121 K CB -0.209 32.313 32.500 0.036 0.000 0.713 121 K HN 0.378 nan 8.250 nan 0.000 0.442 122 D N 0.195 120.646 120.400 0.085 0.000 2.149 122 D HA -0.091 5.028 4.640 0.799 0.000 0.201 122 D C 2.012 178.357 176.300 0.076 0.000 0.972 122 D CA 0.870 54.909 54.000 0.065 0.000 0.835 122 D CB -0.038 40.782 40.800 0.034 0.000 0.966 122 D HN 0.225 nan 8.370 nan 0.000 0.476 123 R N -0.341 120.214 120.500 0.092 0.000 2.096 123 R HA -0.118 4.701 4.340 0.799 0.000 0.235 123 R C 2.233 178.613 176.300 0.134 0.000 1.127 123 R CA 0.719 56.876 56.100 0.095 0.000 0.968 123 R CB -0.431 29.925 30.300 0.093 0.000 0.861 123 R HN 0.200 nan 8.270 nan 0.000 0.440 124 F N 1.494 121.455 119.950 0.018 0.000 2.113 124 F HA -0.131 4.860 4.527 0.774 0.000 0.297 124 F C 2.035 177.851 175.800 0.027 0.000 1.103 124 F CA 1.303 59.318 58.000 0.025 0.000 1.248 124 F CB -0.218 38.793 39.000 0.018 0.000 0.999 124 F HN -0.142 nan 8.300 nan 0.000 0.475 125 I N 0.512 121.123 120.570 0.069 0.000 2.163 125 I HA -0.377 4.273 4.170 0.799 0.000 0.243 125 I C 1.912 177.969 176.117 -0.101 0.000 1.085 125 I CA 2.152 63.421 61.300 -0.052 0.000 1.347 125 I CB -0.713 37.294 38.000 0.012 0.000 1.044 125 I HN 0.238 nan 8.210 nan 0.000 0.408 126 N N 0.096 118.764 118.700 -0.052 0.000 2.216 126 N HA -0.155 5.065 4.740 0.799 0.000 0.183 126 N C 1.971 177.464 175.510 -0.028 0.000 1.017 126 N CA 1.439 54.458 53.050 -0.051 0.000 0.861 126 N CB -0.036 38.437 38.487 -0.024 0.000 0.986 126 N HN 0.341 nan 8.380 nan 0.000 0.428 127 S N 0.695 116.380 115.700 -0.024 0.000 2.383 127 S HA -0.042 4.908 4.470 0.799 0.000 0.227 127 S C 1.897 176.490 174.600 -0.012 0.000 1.026 127 S CA 0.647 58.849 58.200 0.003 0.000 0.981 127 S CB -0.494 62.719 63.200 0.021 0.000 0.818 127 S HN 0.234 nan 8.310 nan 0.000 0.472 128 I N 1.766 122.266 120.570 -0.116 0.000 2.233 128 I HA -0.168 4.481 4.170 0.799 0.000 0.243 128 I C 3.022 179.159 176.117 0.034 0.000 1.093 128 I CA 1.296 62.531 61.300 -0.108 0.000 1.380 128 I CB -0.460 37.358 38.000 -0.304 0.000 1.067 128 I HN 0.344 nan 8.210 nan 0.000 0.413 129 Q N 0.286 120.114 119.800 0.045 0.000 2.096 129 Q HA -0.192 4.627 4.340 0.799 0.000 0.204 129 Q C 2.406 178.527 176.000 0.201 0.000 0.982 129 Q CA 1.944 57.858 55.803 0.185 0.000 0.850 129 Q CB -0.166 28.580 28.738 0.013 0.000 0.901 129 Q HN 0.414 nan 8.270 nan 0.000 0.422 130 S N 0.788 116.558 115.700 0.118 0.000 2.382 130 S HA -0.098 4.852 4.470 0.799 0.000 0.228 130 S C 1.907 176.605 174.600 0.162 0.000 1.027 130 S CA 0.876 59.148 58.200 0.121 0.000 0.991 130 S CB -0.143 63.108 63.200 0.085 0.000 0.823 130 S HN 0.269 nan 8.310 nan 0.000 0.469 131 L N 0.711 122.058 121.223 0.206 0.000 2.056 131 L HA -0.038 4.781 4.340 0.799 0.000 0.207 131 L C 2.141 179.265 176.870 0.423 0.000 1.078 131 L CA 1.000 56.047 54.840 0.345 0.000 0.749 131 L CB -0.491 41.769 42.059 0.335 0.000 0.901 131 L HN 0.289 nan 8.230 nan 0.000 0.433 132 I N -0.141 120.627 120.570 0.330 0.000 2.226 132 I HA -0.306 4.344 4.170 0.799 0.000 0.245 132 I C 2.036 178.266 176.117 0.189 0.000 1.100 132 I CA 1.235 62.709 61.300 0.290 0.000 1.374 132 I CB -0.375 37.655 38.000 0.051 0.000 1.057 132 I HN 0.249 nan 8.210 nan 0.000 0.413 133 D N 0.723 121.250 120.400 0.212 0.000 2.117 133 D HA -0.207 4.912 4.640 0.799 0.000 0.197 133 D C 2.093 178.415 176.300 0.037 0.000 0.987 133 D CA 1.187 55.281 54.000 0.157 0.000 0.829 133 D CB -0.193 40.708 40.800 0.169 0.000 0.961 133 D HN 0.273 nan 8.370 nan 0.000 0.460 134 K N -0.788 119.607 120.400 -0.008 0.000 2.103 134 K HA -0.118 4.682 4.320 0.799 0.000 0.204 134 K C 1.126 177.459 176.600 -0.445 0.000 1.052 134 K CA 1.012 57.154 56.287 -0.241 0.000 0.945 134 K CB 0.066 32.374 32.500 -0.319 0.000 0.722 134 K HN 0.168 nan 8.250 nan 0.000 0.443 135 Y N -1.145 119.116 120.300 -0.064 0.000 2.445 135 Y HA 0.278 5.312 4.550 0.806 0.000 0.247 135 Y C 1.014 176.673 175.900 -0.403 0.000 1.129 135 Y CA 0.165 58.102 58.100 -0.273 0.000 1.251 135 Y CB 1.391 39.537 38.460 -0.525 0.000 1.176 135 Y HN 0.243 nan 8.280 nan 0.000 0.522 136 G N 0.453 109.170 108.800 -0.138 0.000 2.176 136 G HA2 -0.309 4.131 3.960 0.799 0.000 0.252 136 G HA3 -0.309 4.131 3.960 0.799 0.000 0.252 136 G C -0.154 174.662 174.900 -0.141 0.000 1.024 136 G CA -0.389 44.643 45.100 -0.113 0.000 0.755 136 G HN 0.133 nan 8.290 nan 0.000 0.507 137 F N 0.461 120.397 119.950 -0.023 0.000 2.602 137 F HA 0.196 5.236 4.527 0.854 0.000 0.367 137 F C 1.570 177.292 175.800 -0.131 0.000 1.126 137 F CA 0.344 58.286 58.000 -0.097 0.000 1.321 137 F CB 0.527 39.460 39.000 -0.111 0.000 1.094 137 F HN 0.029 nan 8.300 nan 0.000 0.594 138 D N 1.001 121.425 120.400 0.041 0.000 2.347 138 D HA 0.174 5.293 4.640 0.799 0.000 0.213 138 D C 0.934 177.045 176.300 -0.315 0.000 0.985 138 D CA 0.897 54.849 54.000 -0.080 0.000 0.879 138 D CB 0.344 41.095 40.800 -0.081 0.000 0.919 138 D HN 0.666 nan 8.370 nan 0.000 0.526 139 G N -0.074 108.463 108.800 -0.440 0.000 2.342 139 G HA2 0.420 4.859 3.960 0.799 0.000 0.297 139 G HA3 0.420 4.859 3.960 0.799 0.000 0.297 139 G C -1.559 172.997 174.900 -0.573 0.000 1.313 139 G CA -0.635 43.821 45.100 -1.074 0.000 0.830 139 G HN 0.089 nan 8.290 nan 0.000 0.506 140 I N -2.038 118.225 120.570 -0.512 0.000 2.785 140 I HA 0.845 5.494 4.170 0.799 0.000 0.302 140 I C -1.678 174.358 176.117 -0.136 0.000 1.069 140 I CA -1.038 60.144 61.300 -0.196 0.000 1.045 140 I CB 2.627 40.631 38.000 0.008 0.000 1.236 140 I HN 0.446 nan 8.210 nan 0.000 0.429 141 D N 4.863 125.239 120.400 -0.039 0.000 2.391 141 D HA 0.457 5.576 4.640 0.799 0.000 0.245 141 D C -0.956 175.439 176.300 0.159 0.000 1.069 141 D CA -0.460 53.580 54.000 0.066 0.000 0.831 141 D CB 1.591 42.473 40.800 0.136 0.000 1.204 141 D HN 0.445 nan 8.370 nan 0.000 0.503 142 I N 3.722 124.392 120.570 0.167 0.000 2.291 142 I HA 0.199 4.848 4.170 0.799 0.000 0.292 142 I C 0.015 176.267 176.117 0.225 0.000 1.064 142 I CA -0.257 61.164 61.300 0.201 0.000 1.269 142 I CB 0.782 38.899 38.000 0.195 0.000 1.418 142 I HN 0.491 nan 8.210 nan 0.000 0.485 143 D N 7.394 127.919 120.400 0.209 0.000 2.943 143 D HA 0.279 5.398 4.640 0.799 0.000 0.347 143 D C -0.465 175.830 176.300 -0.008 0.000 1.305 143 D CA -0.211 53.867 54.000 0.131 0.000 0.870 143 D CB 0.089 41.032 40.800 0.238 0.000 1.081 143 D HN 0.329 nan 8.370 nan 0.000 0.492 144 L N 1.352 122.597 121.223 0.036 0.000 2.265 144 L HA 0.378 5.197 4.340 0.799 0.000 0.288 144 L C 1.103 177.901 176.870 -0.119 0.000 1.058 144 L CA -0.116 54.694 54.840 -0.050 0.000 0.809 144 L CB 1.501 43.526 42.059 -0.057 0.000 1.179 144 L HN 0.105 nan 8.230 nan 0.000 0.429 145 Q N 1.613 121.328 119.800 -0.142 0.000 2.139 145 Q HA 0.218 5.037 4.340 0.799 0.000 0.219 145 Q C -0.195 175.777 176.000 -0.048 0.000 0.805 145 Q CA -0.116 55.627 55.803 -0.100 0.000 1.024 145 Q CB 1.497 30.157 28.738 -0.130 0.000 1.163 145 Q HN 0.633 nan 8.270 nan 0.000 0.485 146 S N -1.805 113.838 115.700 -0.095 0.000 2.565 146 S HA 0.546 5.495 4.470 0.799 0.000 0.269 146 S C 0.239 174.760 174.600 -0.132 0.000 1.153 146 S CA 0.320 58.468 58.200 -0.086 0.000 0.835 146 S CB 1.427 64.597 63.200 -0.050 0.000 1.122 146 S HN 0.442 nan 8.310 nan 0.000 0.462 147 G N 1.544 110.277 108.800 -0.112 0.000 2.168 147 G HA2 -0.199 4.240 3.960 0.799 0.000 0.263 147 G HA3 -0.199 4.240 3.960 0.799 0.000 0.263 147 G C -0.065 174.720 174.900 -0.192 0.000 0.977 147 G CA 0.582 45.662 45.100 -0.033 0.000 0.659 147 G HN 0.911 nan 8.290 nan 0.000 0.533 148 I N 0.493 120.764 120.570 -0.499 0.000 2.354 148 I HA 0.554 5.204 4.170 0.799 0.000 0.286 148 I C -0.518 175.241 176.117 -0.598 0.000 1.007 148 I CA -0.957 60.092 61.300 -0.418 0.000 1.167 148 I CB 0.899 38.671 38.000 -0.381 0.000 1.320 148 I HN 0.069 nan 8.210 nan 0.000 0.458 149 Y N 5.269 125.572 120.300 0.005 0.000 2.504 149 Y HA 0.450 5.485 4.550 0.808 0.000 0.344 149 Y C -0.422 175.462 175.900 -0.027 0.000 1.023 149 Y CA -0.871 57.231 58.100 0.004 0.000 1.020 149 Y CB 1.835 40.295 38.460 -0.000 0.000 1.282 149 Y HN 0.301 nan 8.280 nan 0.000 0.454 150 L N 4.028 125.305 121.223 0.090 0.000 2.369 150 L HA 0.234 5.054 4.340 0.799 0.000 0.279 150 L C -0.007 176.898 176.870 0.059 0.000 1.108 150 L CA -0.265 54.584 54.840 0.016 0.000 0.852 150 L CB -0.037 41.936 42.059 -0.143 0.000 1.169 150 L HN 0.635 nan 8.230 nan 0.000 0.452 151 N N 1.803 120.538 118.700 0.059 0.000 2.297 151 N HA 0.087 5.307 4.740 0.799 0.000 0.232 151 N C 0.418 175.955 175.510 0.044 0.000 1.311 151 N CA 0.075 53.153 53.050 0.045 0.000 0.897 151 N CB 0.546 39.054 38.487 0.036 0.000 1.137 151 N HN 0.668 nan 8.380 nan 0.000 0.449 152 G N 0.180 108.999 108.800 0.032 0.000 2.414 152 G HA2 0.003 4.442 3.960 0.799 0.000 0.236 152 G HA3 0.003 4.442 3.960 0.799 0.000 0.236 152 G C 0.569 175.495 174.900 0.044 0.000 1.293 152 G CA -0.122 45.000 45.100 0.037 0.000 0.869 152 G HN 0.763 nan 8.290 nan 0.000 0.556 153 N N -0.607 118.126 118.700 0.055 0.000 2.972 153 N HA -0.169 5.050 4.740 0.799 0.000 0.225 153 N C -0.023 175.533 175.510 0.076 0.000 0.883 153 N CA 1.383 54.467 53.050 0.056 0.000 1.010 153 N CB -0.743 37.766 38.487 0.037 0.000 1.052 153 N HN 0.654 nan 8.380 nan 0.000 0.598 154 D N 1.458 121.916 120.400 0.097 0.000 2.483 154 D HA 0.247 5.366 4.640 0.799 0.000 0.220 154 D C 1.177 177.633 176.300 0.260 0.000 1.173 154 D CA 0.483 54.565 54.000 0.136 0.000 0.964 154 D CB 0.224 41.088 40.800 0.107 0.000 1.046 154 D HN 0.406 nan 8.370 nan 0.000 0.517 155 T N -0.164 114.527 114.554 0.228 0.000 2.985 155 T HA 0.121 4.950 4.350 0.799 0.000 0.254 155 T C 0.616 175.354 174.700 0.064 0.000 1.021 155 T CA -0.529 61.719 62.100 0.246 0.000 0.957 155 T CB 0.187 69.122 68.868 0.112 0.000 1.047 155 T HN 0.116 nan 8.240 nan 0.000 0.511 156 N N 1.294 120.017 118.700 0.040 0.000 2.479 156 N HA 0.297 5.517 4.740 0.799 0.000 0.261 156 N C 0.410 175.845 175.510 -0.124 0.000 0.979 156 N CA -1.475 51.476 53.050 -0.164 0.000 0.930 156 N CB 1.059 39.441 38.487 -0.175 0.000 1.172 156 N HN 0.270 nan 8.380 nan 0.000 0.499 157 F N 3.031 122.878 119.950 -0.171 0.000 2.365 157 F HA 0.165 5.172 4.527 0.800 0.000 0.300 157 F C 1.174 176.906 175.800 -0.113 0.000 1.090 157 F CA 0.820 58.813 58.000 -0.011 0.000 1.408 157 F CB -0.083 38.933 39.000 0.026 0.000 1.060 157 F HN 0.319 nan 8.300 nan 0.000 0.534 158 K N 0.080 120.040 120.400 -0.734 0.000 2.365 158 K HA 0.067 4.867 4.320 0.799 0.000 0.197 158 K C -0.111 176.412 176.600 -0.127 0.000 1.042 158 K CA 0.541 56.469 56.287 -0.599 0.000 0.987 158 K CB -0.136 31.884 32.500 -0.800 0.000 0.779 158 K HN 0.269 nan 8.250 nan 0.000 0.484 159 N N 1.436 120.075 118.700 -0.102 0.000 2.726 159 N HA 0.166 5.385 4.740 0.799 0.000 0.253 159 N C -2.877 172.651 175.510 0.030 0.000 1.530 159 N CA -0.845 52.196 53.050 -0.016 0.000 0.772 159 N CB 1.602 40.059 38.487 -0.050 0.000 1.220 159 N HN 0.016 nan 8.380 nan 0.000 0.508 160 P HA 0.162 nan 4.420 nan 0.000 0.272 160 P C 0.718 178.056 177.300 0.063 0.000 1.230 160 P CA 0.079 63.238 63.100 0.098 0.000 0.788 160 P CB 1.109 32.878 31.700 0.114 0.000 0.949 161 T N -4.381 110.209 114.554 0.061 0.000 2.969 161 T HA 0.081 4.910 4.350 0.799 0.000 0.258 161 T C 0.545 175.265 174.700 0.033 0.000 0.962 161 T CA 0.063 62.188 62.100 0.041 0.000 0.903 161 T CB -0.817 68.075 68.868 0.040 0.000 1.177 161 T HN 0.280 nan 8.240 nan 0.000 0.511 162 T N 4.716 119.291 114.554 0.037 0.000 2.817 162 T HA 0.215 5.044 4.350 0.799 0.000 0.295 162 T C -1.687 173.018 174.700 0.007 0.000 0.958 162 T CA -0.791 61.324 62.100 0.025 0.000 1.157 162 T CB 1.218 70.104 68.868 0.030 0.000 0.898 162 T HN 0.057 nan 8.240 nan 0.000 0.536 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 1.739 179.018 177.300 -0.035 0.000 1.157 163 P CA 0.879 63.971 63.100 -0.012 0.000 0.880 163 P CB 0.203 31.897 31.700 -0.010 0.000 0.791 164 Q N -0.236 119.538 119.800 -0.042 0.000 2.112 164 Q HA -0.180 4.639 4.340 0.799 0.000 0.206 164 Q C 1.959 177.891 176.000 -0.114 0.000 0.987 164 Q CA 1.807 57.558 55.803 -0.087 0.000 0.858 164 Q CB -1.054 27.639 28.738 -0.075 0.000 0.905 164 Q HN 0.204 nan 8.270 nan 0.000 0.420 165 I N -0.947 119.573 120.570 -0.083 0.000 2.233 165 I HA -0.215 4.434 4.170 0.799 0.000 0.243 165 I C 2.100 178.187 176.117 -0.050 0.000 1.093 165 I CA 0.799 62.047 61.300 -0.087 0.000 1.380 165 I CB -0.338 37.635 38.000 -0.045 0.000 1.067 165 I HN 0.069 nan 8.210 nan 0.000 0.413 166 V N 1.454 121.356 119.914 -0.020 0.000 2.332 166 V HA -0.277 4.322 4.120 0.799 0.000 0.248 166 V C 2.130 178.217 176.094 -0.012 0.000 1.055 166 V CA 1.974 64.275 62.300 0.000 0.000 1.038 166 V CB -0.814 31.015 31.823 0.009 0.000 0.651 166 V HN 0.458 nan 8.190 nan 0.000 0.450 167 N N -0.368 118.310 118.700 -0.037 0.000 2.300 167 N HA -0.053 5.166 4.740 0.799 0.000 0.179 167 N C 1.623 177.095 175.510 -0.063 0.000 1.016 167 N CA 0.825 53.849 53.050 -0.042 0.000 0.876 167 N CB -0.324 38.127 38.487 -0.059 0.000 0.979 167 N HN 0.305 nan 8.380 nan 0.000 0.432 168 L N 1.450 122.604 121.223 -0.114 0.000 2.017 168 L HA 0.003 4.822 4.340 0.799 0.000 0.208 168 L C 2.020 178.874 176.870 -0.026 0.000 1.073 168 L CA 1.134 55.894 54.840 -0.134 0.000 0.745 168 L CB -0.533 41.403 42.059 -0.205 0.000 0.894 168 L HN 0.073 nan 8.230 nan 0.000 0.432 169 I N -1.696 118.863 120.570 -0.019 0.000 2.163 169 I HA -0.367 4.283 4.170 0.799 0.000 0.243 169 I C 2.689 178.832 176.117 0.044 0.000 1.085 169 I CA 1.658 62.973 61.300 0.025 0.000 1.347 169 I CB -0.563 37.461 38.000 0.039 0.000 1.044 169 I HN 0.296 nan 8.210 nan 0.000 0.408 170 S N 0.392 116.113 115.700 0.035 0.000 2.359 170 S HA -0.211 4.738 4.470 0.799 0.000 0.224 170 S C 2.193 176.833 174.600 0.066 0.000 1.035 170 S CA 1.544 59.769 58.200 0.042 0.000 1.018 170 S CB -0.259 62.959 63.200 0.030 0.000 0.876 170 S HN 0.480 nan 8.310 nan 0.000 0.448 171 A N 1.084 123.963 122.820 0.098 0.000 1.902 171 A HA 0.033 4.832 4.320 0.799 0.000 0.217 171 A C 2.124 179.813 177.584 0.175 0.000 1.181 171 A CA 1.443 53.588 52.037 0.181 0.000 0.623 171 A CB -0.720 18.505 19.000 0.376 0.000 0.818 171 A HN 0.622 nan 8.150 nan 0.000 0.443 172 I N -0.784 119.887 120.570 0.169 0.000 2.179 172 I HA -0.273 4.376 4.170 0.799 0.000 0.242 172 I C 2.775 178.962 176.117 0.116 0.000 1.088 172 I CA 1.361 62.757 61.300 0.160 0.000 1.357 172 I CB -0.340 37.742 38.000 0.138 0.000 1.051 172 I HN 0.287 nan 8.210 nan 0.000 0.409 173 R N 0.085 120.634 120.500 0.082 0.000 2.083 173 R HA -0.154 4.666 4.340 0.799 0.000 0.237 173 R C 2.321 178.642 176.300 0.036 0.000 1.137 173 R CA 2.085 58.219 56.100 0.056 0.000 0.951 173 R CB -0.899 29.425 30.300 0.041 0.000 0.851 173 R HN 0.347 nan 8.270 nan 0.000 0.434 174 T N 1.467 116.041 114.554 0.033 0.000 2.708 174 T HA -0.098 4.732 4.350 0.799 0.000 0.266 174 T C 1.962 176.649 174.700 -0.020 0.000 1.037 174 T CA 1.320 63.422 62.100 0.003 0.000 1.146 174 T CB -0.174 68.696 68.868 0.003 0.000 0.865 174 T HN 0.154 nan 8.240 nan 0.000 0.435 175 I N 0.993 121.565 120.570 0.003 0.000 2.179 175 I HA -0.171 4.479 4.170 0.799 0.000 0.242 175 I C 2.797 178.829 176.117 -0.141 0.000 1.088 175 I CA 1.097 62.389 61.300 -0.013 0.000 1.357 175 I CB -0.470 37.562 38.000 0.054 0.000 1.051 175 I HN 0.242 nan 8.210 nan 0.000 0.409 176 S N 0.689 116.333 115.700 -0.094 0.000 2.370 176 S HA -0.225 4.725 4.470 0.799 0.000 0.226 176 S C 1.574 176.073 174.600 -0.168 0.000 1.033 176 S CA 1.805 59.904 58.200 -0.169 0.000 1.011 176 S CB -0.332 62.955 63.200 0.145 0.000 0.852 176 S HN 0.366 nan 8.310 nan 0.000 0.457 177 D N -0.261 120.093 120.400 -0.078 0.000 2.363 177 D HA 0.021 5.141 4.640 0.799 0.000 0.226 177 D C 1.222 177.454 176.300 -0.112 0.000 1.020 177 D CA 0.409 54.369 54.000 -0.066 0.000 0.892 177 D CB -0.354 40.428 40.800 -0.029 0.000 0.900 177 D HN 0.623 nan 8.370 nan 0.000 0.531 178 H N -1.166 117.696 119.070 -0.346 0.000 2.551 178 H HA 0.037 5.071 4.556 0.797 0.000 0.271 178 H C -0.352 174.406 175.328 -0.951 0.000 0.984 178 H CA 0.216 55.908 56.048 -0.593 0.000 1.164 178 H CB 0.546 29.914 29.762 -0.657 0.000 1.437 178 H HN 0.048 nan 8.280 nan 0.000 0.550 179 Y N -1.163 118.957 120.300 -0.300 0.000 2.633 179 Y HA 0.446 5.479 4.550 0.806 0.000 0.339 179 Y C 1.037 176.876 175.900 -0.102 0.000 1.045 179 Y CA -0.473 57.482 58.100 -0.241 0.000 1.098 179 Y CB 0.828 39.109 38.460 -0.298 0.000 1.296 179 Y HN 0.001 nan 8.280 nan 0.000 0.494 180 G N 0.639 109.535 108.800 0.160 0.000 2.570 180 G HA2 0.191 4.630 3.960 0.799 0.000 0.276 180 G HA3 0.191 4.630 3.960 0.799 0.000 0.276 180 G C -1.645 173.327 174.900 0.119 0.000 1.346 180 G CA -0.950 44.207 45.100 0.095 0.000 1.034 180 G HN 0.515 nan 8.290 nan 0.000 0.512 181 P HA 0.029 nan 4.420 nan 0.000 0.236 181 P C -0.509 176.840 177.300 0.082 0.000 1.172 181 P CA 1.065 64.206 63.100 0.068 0.000 0.759 181 P CB 0.121 31.846 31.700 0.041 0.000 0.843 182 D N -1.425 119.039 120.400 0.107 0.000 2.992 182 D HA 0.113 5.233 4.640 0.799 0.000 0.372 182 D C -0.570 175.797 176.300 0.111 0.000 1.374 182 D CA -0.547 53.507 54.000 0.091 0.000 0.769 182 D CB -0.905 39.922 40.800 0.046 0.000 1.215 182 D HN -0.066 nan 8.370 nan 0.000 0.473 183 F N 1.634 121.598 119.950 0.023 0.000 2.543 183 F HA 0.236 5.246 4.527 0.804 0.000 0.375 183 F C -0.180 175.606 175.800 -0.022 0.000 1.075 183 F CA -0.504 57.501 58.000 0.009 0.000 1.225 183 F CB 0.525 39.568 39.000 0.072 0.000 1.099 183 F HN 0.098 nan 8.300 nan 0.000 0.561 184 L N 7.869 128.706 121.223 -0.642 0.000 2.276 184 L HA 0.459 5.278 4.340 0.799 0.000 0.286 184 L C -1.401 175.087 176.870 -0.637 0.000 1.061 184 L CA -0.972 53.572 54.840 -0.493 0.000 0.807 184 L CB 1.095 42.937 42.059 -0.363 0.000 1.177 184 L HN 0.716 nan 8.230 nan 0.000 0.429 185 L N 5.490 126.484 121.223 -0.382 0.000 2.349 185 L HA 0.631 5.450 4.340 0.799 0.000 0.278 185 L C -0.476 176.166 176.870 -0.380 0.000 0.996 185 L CA 0.217 54.897 54.840 -0.268 0.000 0.825 185 L CB 1.732 43.762 42.059 -0.048 0.000 1.243 185 L HN 0.704 nan 8.230 nan 0.000 0.412 186 S N 4.536 120.036 115.700 -0.332 0.000 2.667 186 S HA 0.937 5.886 4.470 0.799 0.000 0.292 186 S C -0.701 173.810 174.600 -0.148 0.000 1.126 186 S CA -0.953 57.013 58.200 -0.389 0.000 0.881 186 S CB 1.870 64.799 63.200 -0.452 0.000 1.132 186 S HN 0.610 nan 8.310 nan 0.000 0.492 187 M N 0.398 119.893 119.600 -0.175 0.000 2.520 187 M HA 0.650 5.609 4.480 0.799 0.000 0.280 187 M C -1.286 175.007 176.300 -0.012 0.000 1.232 187 M CA -0.719 54.585 55.300 0.008 0.000 0.892 187 M CB 2.676 35.336 32.600 0.101 0.000 1.728 187 M HN 0.924 nan 8.290 nan 0.000 0.475 188 A N 2.071 124.972 122.820 0.134 0.000 3.253 188 A HA 0.587 5.387 4.320 0.799 0.000 0.290 188 A C -2.705 174.811 177.584 -0.112 0.000 0.950 188 A CA -1.269 50.898 52.037 0.218 0.000 0.986 188 A CB -0.321 18.976 19.000 0.494 0.000 1.104 188 A HN 0.387 nan 8.150 nan 0.000 0.481 189 P HA 0.204 nan 4.420 nan 0.000 0.274 189 P C -0.117 177.001 177.300 -0.304 0.000 1.237 189 P CA 0.108 62.759 63.100 -0.749 0.000 0.793 189 P CB 0.853 31.733 31.700 -1.366 0.000 0.977 190 E N -0.365 119.752 120.200 -0.137 0.000 2.392 190 E HA 0.048 4.878 4.350 0.799 0.000 0.256 190 E C 1.409 177.941 176.600 -0.114 0.000 1.145 190 E CA 0.041 56.373 56.400 -0.113 0.000 0.929 190 E CB 0.220 29.854 29.700 -0.110 0.000 0.998 190 E HN 0.483 nan 8.360 nan 0.000 0.442 191 T N -1.129 113.326 114.554 -0.165 0.000 2.788 191 T HA -0.202 4.627 4.350 0.799 0.000 0.268 191 T C 1.879 176.453 174.700 -0.209 0.000 1.044 191 T CA 0.973 62.978 62.100 -0.159 0.000 1.139 191 T CB -0.278 68.509 68.868 -0.134 0.000 0.867 191 T HN 0.481 nan 8.240 nan 0.000 0.454 192 A N 0.933 123.506 122.820 -0.410 0.000 1.948 192 A HA -0.077 4.722 4.320 0.799 0.000 0.220 192 A C 2.081 179.301 177.584 -0.607 0.000 1.177 192 A CA 1.530 53.082 52.037 -0.809 0.000 0.636 192 A CB -1.259 16.819 19.000 -1.536 0.000 0.815 192 A HN 0.654 nan 8.150 nan 0.000 0.449 193 Y N -1.253 118.835 120.300 -0.354 0.000 2.571 193 Y HA 0.054 5.092 4.550 0.813 0.000 0.294 193 Y C 1.893 177.754 175.900 -0.066 0.000 1.141 193 Y CA 0.953 58.946 58.100 -0.179 0.000 1.308 193 Y CB -0.037 38.361 38.460 -0.104 0.000 1.002 193 Y HN 0.137 nan 8.280 nan 0.000 0.551 194 V N -2.011 117.924 119.914 0.035 0.000 4.213 194 V HA -0.049 4.550 4.120 0.799 0.000 0.179 194 V C 1.489 177.566 176.094 -0.029 0.000 1.148 194 V CA 0.077 62.385 62.300 0.014 0.000 1.346 194 V CB -0.424 31.386 31.823 -0.022 0.000 1.703 194 V HN -0.114 nan 8.190 nan 0.000 0.525 195 Q N 1.456 121.170 119.800 -0.143 0.000 2.226 195 Q HA -0.048 4.771 4.340 0.799 0.000 0.204 195 Q C 2.044 177.996 176.000 -0.079 0.000 0.975 195 Q CA 1.648 57.277 55.803 -0.289 0.000 0.866 195 Q CB -0.772 27.776 28.738 -0.315 0.000 0.915 195 Q HN 0.725 nan 8.270 nan 0.000 0.440 196 G N -0.078 108.771 108.800 0.081 0.000 2.462 196 G HA2 -0.229 4.210 3.960 0.799 0.000 0.220 196 G HA3 -0.229 4.210 3.960 0.799 0.000 0.220 196 G C 1.362 176.531 174.900 0.448 0.000 1.121 196 G CA 0.680 46.025 45.100 0.409 0.000 0.758 196 G HN 0.508 nan 8.290 nan 0.000 0.559 197 G N -0.465 108.538 108.800 0.337 0.000 2.498 197 G HA2 -0.231 4.208 3.960 0.799 0.000 0.219 197 G HA3 -0.231 4.208 3.960 0.799 0.000 0.219 197 G C 1.462 176.653 174.900 0.485 0.000 1.119 197 G CA 0.834 46.201 45.100 0.445 0.000 0.766 197 G HN 0.466 nan 8.290 nan 0.000 0.552 198 Y N 1.588 122.025 120.300 0.228 0.000 2.293 198 Y HA -0.064 4.965 4.550 0.798 0.000 0.291 198 Y C 2.833 178.819 175.900 0.143 0.000 1.137 198 Y CA 1.737 59.946 58.100 0.182 0.000 1.202 198 Y CB 0.169 38.582 38.460 -0.078 0.000 0.990 198 Y HN 0.220 nan 8.280 nan 0.000 0.537 199 S N -0.561 115.224 115.700 0.142 0.000 2.427 199 S HA 0.448 5.397 4.470 0.799 0.000 0.224 199 S C 0.470 175.050 174.600 -0.033 0.000 1.047 199 S CA 0.335 58.525 58.200 -0.018 0.000 0.953 199 S CB -0.083 63.076 63.200 -0.069 0.000 0.824 199 S HN 0.407 nan 8.310 nan 0.000 0.502 200 A N 0.153 123.019 122.820 0.077 0.000 2.587 200 A HA 0.728 5.528 4.320 0.799 0.000 0.293 200 A C -2.080 175.689 177.584 0.308 0.000 1.087 200 A CA -0.451 51.648 52.037 0.104 0.000 0.692 200 A CB 0.969 19.923 19.000 -0.077 0.000 1.291 200 A HN 0.256 nan 8.150 nan 0.000 0.407 201 Y N 0.652 121.040 120.300 0.147 0.000 2.488 201 Y HA 0.564 5.593 4.550 0.799 0.000 0.330 201 Y C 0.206 176.205 175.900 0.164 0.000 1.013 201 Y CA 0.550 58.758 58.100 0.179 0.000 1.304 201 Y CB 1.395 39.947 38.460 0.154 0.000 1.098 201 Y HN 1.578 nan 8.280 nan 0.000 0.498 202 G N 2.084 110.837 108.800 -0.079 0.000 2.368 202 G HA2 0.416 4.855 3.960 0.799 0.000 0.303 202 G HA3 0.416 4.855 3.960 0.799 0.000 0.303 202 G C -0.548 174.415 174.900 0.105 0.000 1.590 202 G CA -0.104 44.997 45.100 0.001 0.000 0.938 202 G HN 1.059 nan 8.290 nan 0.000 0.675 203 S N -1.310 114.458 115.700 0.112 0.000 3.762 203 S HA -0.339 4.611 4.470 0.799 0.000 0.627 203 S C 2.061 176.755 174.600 0.157 0.000 2.389 203 S CA 2.493 60.822 58.200 0.214 0.000 3.978 203 S CB -1.477 61.877 63.200 0.258 0.000 0.234 203 S HN 2.193 nan 8.310 nan 0.000 0.960 204 I N -0.989 119.617 120.570 0.060 0.000 2.830 204 I HA 0.199 4.849 4.170 0.799 0.000 0.263 204 I C 0.712 176.564 176.117 -0.441 0.000 1.230 204 I CA 0.407 61.530 61.300 -0.295 0.000 1.480 204 I CB -0.423 37.147 38.000 -0.718 0.000 1.095 204 I HN 0.445 nan 8.210 nan 0.000 0.455 205 W N 3.394 124.631 121.300 -0.105 0.000 2.565 205 W HA 0.446 5.592 4.660 0.811 0.000 0.325 205 W C 1.485 177.960 176.519 -0.073 0.000 1.408 205 W CA 0.941 58.237 57.345 -0.082 0.000 1.350 205 W CB 0.002 29.438 29.460 -0.040 0.000 1.426 205 W HN 0.345 nan 8.180 nan 0.000 0.538 206 G N 1.704 110.573 108.800 0.114 0.000 2.162 206 G HA2 -0.338 4.101 3.960 0.799 0.000 0.260 206 G HA3 -0.338 4.101 3.960 0.799 0.000 0.260 206 G C 1.148 176.093 174.900 0.075 0.000 0.976 206 G CA 0.242 45.440 45.100 0.164 0.000 0.655 206 G HN 0.877 nan 8.290 nan 0.000 0.533 207 A N -0.945 121.916 122.820 0.069 0.000 2.070 207 A HA 0.218 5.018 4.320 0.799 0.000 0.220 207 A C 1.789 179.435 177.584 0.104 0.000 1.159 207 A CA 1.995 54.069 52.037 0.061 0.000 0.656 207 A CB -0.313 18.759 19.000 0.120 0.000 0.800 207 A HN 0.714 nan 8.150 nan 0.000 0.453 208 Y N -0.191 120.138 120.300 0.048 0.000 2.511 208 Y HA 0.148 5.166 4.550 0.780 0.000 0.279 208 Y C 1.883 177.818 175.900 0.058 0.000 1.157 208 Y CA 0.213 58.312 58.100 -0.001 0.000 1.300 208 Y CB -0.127 38.301 38.460 -0.054 0.000 1.052 208 Y HN 0.206 nan 8.280 nan 0.000 0.529 209 L N 0.883 122.215 121.223 0.182 0.000 2.012 209 L HA -0.182 4.637 4.340 0.799 0.000 0.210 209 L C -0.283 176.810 176.870 0.372 0.000 1.073 209 L CA 1.257 56.140 54.840 0.071 0.000 0.748 209 L CB -1.836 40.131 42.059 -0.153 0.000 0.891 209 L HN 0.134 nan 8.230 nan 0.000 0.431 210 P HA -0.148 nan 4.420 nan 0.000 0.219 210 P C 1.805 179.292 177.300 0.311 0.000 1.150 210 P CA 1.504 64.856 63.100 0.420 0.000 0.814 210 P CB 0.038 31.934 31.700 0.327 0.000 0.787 211 I N -0.570 120.101 120.570 0.168 0.000 2.163 211 I HA -0.206 4.443 4.170 0.799 0.000 0.240 211 I C 2.644 178.868 176.117 0.179 0.000 1.081 211 I CA 1.292 62.641 61.300 0.081 0.000 1.353 211 I CB -0.732 37.183 38.000 -0.142 0.000 1.054 211 I HN -0.181 nan 8.210 nan 0.000 0.407 212 I N 0.059 120.787 120.570 0.262 0.000 2.127 212 I HA -0.370 4.280 4.170 0.799 0.000 0.241 212 I C 2.708 179.012 176.117 0.310 0.000 1.075 212 I CA 1.908 63.388 61.300 0.300 0.000 1.334 212 I CB -0.558 37.681 38.000 0.399 0.000 1.040 212 I HN 0.187 nan 8.210 nan 0.000 0.405 213 Y N 1.622 122.113 120.300 0.317 0.000 2.181 213 Y HA -0.193 4.836 4.550 0.797 0.000 0.288 213 Y C 2.413 178.407 175.900 0.158 0.000 1.146 213 Y CA 1.675 59.917 58.100 0.236 0.000 1.164 213 Y CB -0.661 38.039 38.460 0.400 0.000 0.982 213 Y HN 0.104 nan 8.280 nan 0.000 0.515 214 G N -0.852 108.118 108.800 0.283 0.000 2.471 214 G HA2 -0.168 4.271 3.960 0.799 0.000 0.219 214 G HA3 -0.168 4.271 3.960 0.799 0.000 0.219 214 G C 1.036 175.962 174.900 0.043 0.000 1.125 214 G CA 1.377 46.570 45.100 0.155 0.000 0.775 214 G HN 0.544 nan 8.290 nan 0.000 0.548 215 V N -1.582 118.357 119.914 0.042 0.000 3.253 215 V HA 0.338 4.938 4.120 0.799 0.000 0.320 215 V C 1.880 177.972 176.094 -0.002 0.000 1.442 215 V CA 0.548 62.864 62.300 0.026 0.000 1.097 215 V CB 0.199 32.056 31.823 0.057 0.000 1.008 215 V HN 0.425 nan 8.190 nan 0.000 0.463 216 K N 1.994 122.364 120.400 -0.050 0.000 2.209 216 K HA -0.192 4.607 4.320 0.799 0.000 0.204 216 K C 1.338 177.906 176.600 -0.054 0.000 1.048 216 K CA 2.051 58.304 56.287 -0.056 0.000 0.940 216 K CB -0.522 31.901 32.500 -0.129 0.000 0.729 216 K HN 0.636 nan 8.250 nan 0.000 0.451 217 D N 0.908 121.270 120.400 -0.064 0.000 2.363 217 D HA -0.089 5.030 4.640 0.799 0.000 0.220 217 D C 0.979 177.274 176.300 -0.008 0.000 0.994 217 D CA 0.500 54.476 54.000 -0.040 0.000 0.890 217 D CB 0.172 40.944 40.800 -0.046 0.000 0.906 217 D HN 0.263 nan 8.370 nan 0.000 0.530 218 K N -0.083 120.320 120.400 0.004 0.000 2.380 218 K HA 0.141 4.941 4.320 0.799 0.000 0.198 218 K C 0.620 177.229 176.600 0.016 0.000 1.070 218 K CA -0.539 55.767 56.287 0.033 0.000 1.040 218 K CB 0.879 33.416 32.500 0.063 0.000 0.903 218 K HN 0.106 nan 8.250 nan 0.000 0.549 219 L N 2.555 123.773 121.223 -0.008 0.000 2.369 219 L HA 0.078 4.897 4.340 0.799 0.000 0.279 219 L C 0.941 177.763 176.870 -0.080 0.000 1.108 219 L CA 0.630 55.444 54.840 -0.044 0.000 0.852 219 L CB 0.976 43.026 42.059 -0.015 0.000 1.169 219 L HN 0.042 nan 8.230 nan 0.000 0.452 220 T N 4.534 118.974 114.554 -0.190 0.000 2.732 220 T HA 0.018 4.847 4.350 0.799 0.000 0.261 220 T C -0.553 174.076 174.700 -0.120 0.000 1.040 220 T CA 1.872 63.843 62.100 -0.215 0.000 1.145 220 T CB -0.264 68.365 68.868 -0.398 0.000 0.866 220 T HN 0.648 nan 8.240 nan 0.000 0.427 221 Y N -1.208 119.050 120.300 -0.071 0.000 2.641 221 Y HA 0.690 5.712 4.550 0.787 0.000 0.333 221 Y C -1.415 174.392 175.900 -0.155 0.000 1.174 221 Y CA -2.343 55.701 58.100 -0.092 0.000 1.057 221 Y CB 0.806 39.208 38.460 -0.097 0.000 1.322 221 Y HN 0.084 nan 8.280 nan 0.000 0.457 222 I N 2.773 123.398 120.570 0.091 0.000 2.474 222 I HA 0.586 5.236 4.170 0.799 0.000 0.294 222 I C -1.452 174.679 176.117 0.024 0.000 1.005 222 I CA -0.910 60.371 61.300 -0.032 0.000 1.113 222 I CB 1.422 39.442 38.000 0.034 0.000 1.289 222 I HN 0.905 nan 8.210 nan 0.000 0.436 223 H N 5.846 125.041 119.070 0.208 0.000 2.645 223 H HA 0.470 5.480 4.556 0.757 0.000 0.257 223 H C -0.797 174.618 175.328 0.145 0.000 1.269 223 H CA -0.983 55.166 56.048 0.167 0.000 1.409 223 H CB 0.004 29.886 29.762 0.200 0.000 1.434 223 H HN 0.231 nan 8.280 nan 0.000 0.505 224 V N 2.699 122.750 119.914 0.229 0.000 2.788 224 V HA -0.082 4.517 4.120 0.799 0.000 0.307 224 V C 0.747 176.976 176.094 0.225 0.000 1.069 224 V CA 0.135 62.537 62.300 0.171 0.000 1.173 224 V CB 0.550 32.470 31.823 0.162 0.000 0.925 224 V HN 0.805 nan 8.190 nan 0.000 0.492 225 Q N 3.763 123.572 119.800 0.014 0.000 2.348 225 Q HA 0.155 4.974 4.340 0.799 0.000 0.251 225 Q C 0.129 176.027 176.000 -0.171 0.000 1.113 225 Q CA 0.040 55.663 55.803 -0.301 0.000 0.902 225 Q CB 0.035 28.303 28.738 -0.783 0.000 1.333 225 Q HN 0.709 nan 8.270 nan 0.000 0.457 226 H N 3.765 122.827 119.070 -0.013 0.000 3.001 226 H HA 0.079 5.112 4.556 0.796 0.000 0.248 226 H C -0.927 174.553 175.328 0.253 0.000 1.663 226 H CA -0.237 55.938 56.048 0.211 0.000 1.258 226 H CB -0.580 29.391 29.762 0.348 0.000 1.547 226 H HN 0.536 nan 8.280 nan 0.000 0.557 227 Y N -3.850 116.538 120.300 0.146 0.000 2.713 227 Y HA 0.182 5.201 4.550 0.783 0.000 0.335 227 Y C 0.037 175.930 175.900 -0.012 0.000 1.222 227 Y CA -1.858 56.269 58.100 0.045 0.000 1.061 227 Y CB 0.386 38.880 38.460 0.057 0.000 1.314 227 Y HN -0.059 nan 8.280 nan 0.000 0.453 228 N N -0.384 118.396 118.700 0.134 0.000 2.710 228 N HA -0.228 4.992 4.740 0.799 0.000 0.249 228 N C 0.237 175.718 175.510 -0.048 0.000 1.059 228 N CA 1.159 54.221 53.050 0.020 0.000 0.720 228 N CB -0.939 37.551 38.487 0.006 0.000 0.983 228 N HN 0.992 nan 8.380 nan 0.000 0.544 229 A N -1.448 121.343 122.820 -0.047 0.000 2.312 229 A HA 0.584 5.384 4.320 0.799 0.000 0.215 229 A C 1.617 179.183 177.584 -0.029 0.000 1.256 229 A CA 1.439 53.446 52.037 -0.050 0.000 0.966 229 A CB 0.343 19.331 19.000 -0.020 0.000 1.053 229 A HN 1.017 nan 8.150 nan 0.000 0.510 230 G N 0.348 109.113 108.800 -0.059 0.000 2.595 230 G HA2 -0.196 4.243 3.960 0.799 0.000 0.297 230 G HA3 -0.196 4.243 3.960 0.799 0.000 0.297 230 G C 0.521 175.390 174.900 -0.051 0.000 1.181 230 G CA 1.000 46.076 45.100 -0.041 0.000 0.963 230 G HN 2.066 nan 8.290 nan 0.000 0.541 231 S N -0.004 115.720 115.700 0.040 0.000 2.542 231 S HA 0.805 5.755 4.470 0.799 0.000 0.293 231 S C -0.154 174.575 174.600 0.216 0.000 1.089 231 S CA 0.657 58.924 58.200 0.113 0.000 0.961 231 S CB 2.036 65.278 63.200 0.070 0.000 1.062 231 S HN 2.269 nan 8.310 nan 0.000 0.483 232 G N 1.324 110.320 108.800 0.327 0.000 2.542 232 G HA2 0.649 5.088 3.960 0.799 0.000 0.311 232 G HA3 0.649 5.088 3.960 0.799 0.000 0.311 232 G C -1.005 173.966 174.900 0.119 0.000 1.298 232 G CA -0.994 44.221 45.100 0.192 0.000 0.973 232 G HN 0.825 nan 8.290 nan 0.000 0.487 233 I N 1.824 122.426 120.570 0.053 0.000 2.342 233 I HA 0.373 5.022 4.170 0.799 0.000 0.291 233 I C 1.207 177.270 176.117 -0.090 0.000 1.010 233 I CA -0.404 60.921 61.300 0.042 0.000 1.308 233 I CB 1.463 39.537 38.000 0.122 0.000 1.400 233 I HN 0.514 nan 8.210 nan 0.000 0.488 234 G N 4.971 113.785 108.800 0.024 0.000 2.528 234 G HA2 0.354 4.794 3.960 0.799 0.000 0.289 234 G HA3 0.354 4.794 3.960 0.799 0.000 0.289 234 G C 0.618 175.397 174.900 -0.200 0.000 1.192 234 G CA -0.685 44.370 45.100 -0.074 0.000 0.921 234 G HN 0.664 nan 8.290 nan 0.000 0.512 235 M N 0.424 119.916 119.600 -0.180 0.000 2.632 235 M HA -0.019 4.941 4.480 0.799 0.000 0.256 235 M C 1.291 177.645 176.300 0.090 0.000 1.080 235 M CA 0.759 55.960 55.300 -0.165 0.000 1.084 235 M CB -0.016 32.564 32.600 -0.032 0.000 1.439 235 M HN 0.649 nan 8.290 nan 0.000 0.509 236 D N -1.026 119.485 120.400 0.185 0.000 2.328 236 D HA 0.110 5.229 4.640 0.799 0.000 0.221 236 D C 1.291 177.681 176.300 0.150 0.000 1.072 236 D CA 0.714 54.806 54.000 0.154 0.000 0.850 236 D CB -0.381 40.515 40.800 0.159 0.000 0.922 236 D HN 0.370 nan 8.370 nan 0.000 0.516 237 G N 0.108 109.009 108.800 0.167 0.000 2.184 237 G HA2 -0.325 4.115 3.960 0.799 0.000 0.264 237 G HA3 -0.325 4.115 3.960 0.799 0.000 0.264 237 G C -0.060 174.887 174.900 0.079 0.000 0.975 237 G CA 0.114 45.314 45.100 0.166 0.000 0.642 237 G HN 0.512 nan 8.290 nan 0.000 0.536 238 N N 0.178 118.904 118.700 0.044 0.000 2.524 238 N HA 0.454 5.673 4.740 0.799 0.000 0.283 238 N C -0.119 175.213 175.510 -0.298 0.000 1.142 238 N CA -0.472 52.484 53.050 -0.157 0.000 0.984 238 N CB 0.452 38.773 38.487 -0.277 0.000 1.155 238 N HN 0.388 nan 8.380 nan 0.000 0.467 239 N N 0.782 119.284 118.700 -0.330 0.000 2.488 239 N HA 0.191 5.411 4.740 0.799 0.000 0.274 239 N C -1.380 173.874 175.510 -0.426 0.000 1.111 239 N CA -0.031 52.881 53.050 -0.230 0.000 0.974 239 N CB 0.673 39.092 38.487 -0.114 0.000 1.089 239 N HN 0.429 nan 8.380 nan 0.000 0.465 240 Y N 0.552 120.916 120.300 0.106 0.000 2.485 240 Y HA 0.352 5.381 4.550 0.799 0.000 0.345 240 Y C 0.170 176.194 175.900 0.205 0.000 0.998 240 Y CA -1.125 57.075 58.100 0.168 0.000 1.059 240 Y CB 1.387 39.957 38.460 0.183 0.000 1.234 240 Y HN 0.411 nan 8.280 nan 0.000 0.461 241 N N 2.810 121.664 118.700 0.258 0.000 2.479 241 N HA 0.111 5.330 4.740 0.799 0.000 0.285 241 N C -0.733 174.606 175.510 -0.286 0.000 1.075 241 N CA -0.597 52.461 53.050 0.014 0.000 0.967 241 N CB 1.487 39.982 38.487 0.013 0.000 1.137 241 N HN 0.689 nan 8.380 nan 0.000 0.472 242 Q N -0.129 119.249 119.800 -0.704 0.000 2.479 242 Q HA 0.205 5.025 4.340 0.799 0.000 0.267 242 Q C 0.746 176.493 176.000 -0.421 0.000 1.071 242 Q CA 0.193 55.315 55.803 -1.136 0.000 0.935 242 Q CB 0.205 28.526 28.738 -0.695 0.000 1.295 242 Q HN 0.790 nan 8.270 nan 0.000 0.476 243 G N 0.685 109.333 108.800 -0.252 0.000 2.143 243 G HA2 -0.290 4.150 3.960 0.799 0.000 0.248 243 G HA3 -0.290 4.150 3.960 0.799 0.000 0.248 243 G C 0.058 174.943 174.900 -0.025 0.000 0.991 243 G CA 0.376 45.436 45.100 -0.067 0.000 0.689 243 G HN 1.211 nan 8.290 nan 0.000 0.522 244 T N -3.707 110.861 114.554 0.024 0.000 2.908 244 T HA 0.834 5.663 4.350 0.799 0.000 0.290 244 T C 1.410 176.165 174.700 0.093 0.000 1.034 244 T CA 0.290 62.429 62.100 0.066 0.000 1.010 244 T CB 1.955 70.896 68.868 0.122 0.000 1.068 244 T HN 1.361 nan 8.240 nan 0.000 0.481 245 A N 1.598 124.425 122.820 0.012 0.000 1.883 245 A HA -0.115 4.685 4.320 0.799 0.000 0.217 245 A C 2.000 179.682 177.584 0.163 0.000 1.186 245 A CA 1.935 53.934 52.037 -0.063 0.000 0.624 245 A CB -1.115 17.568 19.000 -0.527 0.000 0.822 245 A HN 0.925 nan 8.150 nan 0.000 0.444 246 D N -1.728 118.835 120.400 0.272 0.000 2.116 246 D HA -0.196 4.923 4.640 0.799 0.000 0.193 246 D C 1.697 177.874 176.300 -0.205 0.000 0.998 246 D CA 1.787 55.857 54.000 0.118 0.000 0.836 246 D CB -0.477 40.379 40.800 0.093 0.000 0.951 246 D HN 0.627 nan 8.370 nan 0.000 0.449 247 Y N 2.014 122.218 120.300 -0.161 0.000 2.128 247 Y HA -0.241 4.786 4.550 0.795 0.000 0.284 247 Y C 2.138 177.941 175.900 -0.162 0.000 1.154 247 Y CA 1.792 59.793 58.100 -0.164 0.000 1.149 247 Y CB 0.065 38.525 38.460 0.001 0.000 0.976 247 Y HN -0.102 nan 8.280 nan 0.000 0.505 248 E N -0.271 120.002 120.200 0.120 0.000 2.077 248 E HA -0.164 4.666 4.350 0.799 0.000 0.193 248 E C 2.446 179.021 176.600 -0.041 0.000 0.989 248 E CA 1.534 58.024 56.400 0.151 0.000 0.800 248 E CB -0.847 28.949 29.700 0.161 0.000 0.746 248 E HN 0.465 nan 8.360 nan 0.000 0.452 249 V N 1.877 121.732 119.914 -0.098 0.000 2.307 249 V HA -0.207 4.392 4.120 0.799 0.000 0.245 249 V C 2.520 178.338 176.094 -0.460 0.000 1.045 249 V CA 1.804 64.017 62.300 -0.145 0.000 1.024 249 V CB -0.997 30.885 31.823 0.097 0.000 0.651 249 V HN 0.254 nan 8.190 nan 0.000 0.449 250 A N -0.436 121.837 122.820 -0.912 0.000 1.908 250 A HA -0.214 4.585 4.320 0.799 0.000 0.218 250 A C 2.225 179.352 177.584 -0.762 0.000 1.181 250 A CA 2.053 53.247 52.037 -1.404 0.000 0.627 250 A CB -0.453 17.662 19.000 -1.476 0.000 0.818 250 A HN 0.406 nan 8.150 nan 0.000 0.445 251 M N -0.606 118.596 119.600 -0.664 0.000 2.156 251 M HA -0.004 4.955 4.480 0.799 0.000 0.264 251 M C 2.478 178.626 176.300 -0.254 0.000 1.067 251 M CA 1.451 56.410 55.300 -0.569 0.000 1.131 251 M CB -1.527 30.499 32.600 -0.957 0.000 1.368 251 M HN 0.473 nan 8.290 nan 0.000 0.416 252 A N -0.180 122.583 122.820 -0.094 0.000 1.930 252 A HA -0.172 4.627 4.320 0.799 0.000 0.217 252 A C 1.982 179.535 177.584 -0.053 0.000 1.175 252 A CA 1.896 53.949 52.037 0.027 0.000 0.627 252 A CB -0.765 18.277 19.000 0.069 0.000 0.815 252 A HN 0.405 nan 8.150 nan 0.000 0.443 253 D N -0.275 120.051 120.400 -0.124 0.000 2.218 253 D HA -0.145 4.975 4.640 0.799 0.000 0.204 253 D C 2.016 178.325 176.300 0.016 0.000 0.976 253 D CA 1.223 55.188 54.000 -0.058 0.000 0.853 253 D CB -0.215 40.603 40.800 0.031 0.000 0.939 253 D HN 0.472 nan 8.370 nan 0.000 0.481 254 M N -0.535 119.030 119.600 -0.058 0.000 2.108 254 M HA -0.155 4.804 4.480 0.799 0.000 0.261 254 M C 2.290 178.758 176.300 0.280 0.000 1.066 254 M CA 1.107 56.413 55.300 0.011 0.000 1.107 254 M CB -0.438 31.932 32.600 -0.384 0.000 1.356 254 M HN 0.100 nan 8.290 nan 0.000 0.406 255 L N -0.188 121.140 121.223 0.174 0.000 2.179 255 L HA -0.096 4.723 4.340 0.799 0.000 0.208 255 L C 2.348 179.300 176.870 0.137 0.000 1.096 255 L CA 0.557 55.542 54.840 0.242 0.000 0.779 255 L CB -0.391 41.780 42.059 0.188 0.000 0.922 255 L HN 0.289 nan 8.230 nan 0.000 0.443 256 L N -1.071 120.144 121.223 -0.013 0.000 2.156 256 L HA -0.193 4.626 4.340 0.799 0.000 0.208 256 L C 2.500 179.313 176.870 -0.095 0.000 1.095 256 L CA 1.017 55.698 54.840 -0.266 0.000 0.770 256 L CB -0.455 41.082 42.059 -0.871 0.000 0.914 256 L HN 0.380 nan 8.230 nan 0.000 0.439 257 H N -0.482 118.592 119.070 0.006 0.000 2.681 257 H HA 0.168 5.203 4.556 0.798 0.000 0.268 257 H C 0.749 176.187 175.328 0.182 0.000 0.967 257 H CA 0.849 56.985 56.048 0.148 0.000 1.233 257 H CB 0.909 30.787 29.762 0.194 0.000 1.445 257 H HN 0.253 nan 8.280 nan 0.000 0.494 258 G N 0.741 109.705 108.800 0.274 0.000 2.781 258 G HA2 -0.122 4.317 3.960 0.799 0.000 0.683 258 G HA3 -0.122 4.317 3.960 0.799 0.000 0.683 258 G C -0.771 174.423 174.900 0.490 0.000 1.390 258 G CA -0.164 45.100 45.100 0.272 0.000 0.850 258 G HN 0.575 nan 8.290 nan 0.000 0.557 259 F N -2.241 117.874 119.950 0.274 0.000 2.703 259 F HA 0.786 5.790 4.527 0.796 0.000 0.308 259 F C -2.779 173.191 175.800 0.284 0.000 1.126 259 F CA -2.109 56.075 58.000 0.307 0.000 0.959 259 F CB 1.329 40.511 39.000 0.303 0.000 1.297 259 F HN 0.578 nan 8.300 nan 0.000 0.441 260 P HA 0.186 nan 4.420 nan 0.000 0.271 260 P C -0.791 176.675 177.300 0.276 0.000 1.216 260 P CA -0.115 63.127 63.100 0.237 0.000 0.776 260 P CB 1.932 33.756 31.700 0.206 0.000 0.881 261 V N 2.937 122.924 119.914 0.123 0.000 2.439 261 V HA 0.437 5.037 4.120 0.799 0.000 0.282 261 V C 1.451 177.603 176.094 0.097 0.000 1.039 261 V CA 0.697 63.084 62.300 0.145 0.000 0.913 261 V CB 0.374 32.217 31.823 0.034 0.000 0.983 261 V HN 0.982 nan 8.190 nan 0.000 0.460 262 G N 3.870 112.745 108.800 0.124 0.000 2.283 262 G HA2 -0.002 4.437 3.960 0.799 0.000 0.280 262 G HA3 -0.002 4.437 3.960 0.799 0.000 0.280 262 G C 1.112 176.004 174.900 -0.013 0.000 1.029 262 G CA 0.611 45.760 45.100 0.081 0.000 0.840 262 G HN 2.287 nan 8.290 nan 0.000 0.505 263 G N -1.197 107.543 108.800 -0.098 0.000 2.162 263 G HA2 -0.289 4.150 3.960 0.799 0.000 0.260 263 G HA3 -0.289 4.150 3.960 0.799 0.000 0.260 263 G C 0.185 175.058 174.900 -0.045 0.000 0.976 263 G CA 0.791 45.824 45.100 -0.111 0.000 0.655 263 G HN 1.613 nan 8.290 nan 0.000 0.533 264 N N 0.660 119.352 118.700 -0.015 0.000 2.527 264 N HA 0.622 5.842 4.740 0.799 0.000 0.236 264 N C 1.352 176.875 175.510 0.023 0.000 0.999 264 N CA 0.472 53.524 53.050 0.004 0.000 0.935 264 N CB 0.867 39.356 38.487 0.004 0.000 1.132 264 N HN 0.455 nan 8.380 nan 0.000 0.511 265 A N 3.733 126.570 122.820 0.027 0.000 2.076 265 A HA -0.135 4.665 4.320 0.799 0.000 0.220 265 A C 1.246 178.857 177.584 0.045 0.000 1.160 265 A CA 1.270 53.336 52.037 0.049 0.000 0.653 265 A CB -0.398 18.631 19.000 0.047 0.000 0.801 265 A HN 0.838 nan 8.150 nan 0.000 0.455 266 N N -0.610 118.106 118.700 0.026 0.000 2.268 266 N HA 0.037 5.256 4.740 0.799 0.000 0.204 266 N C -0.117 175.397 175.510 0.007 0.000 1.124 266 N CA -0.085 52.974 53.050 0.015 0.000 0.838 266 N CB 0.168 38.656 38.487 0.001 0.000 0.994 266 N HN 0.324 nan 8.380 nan 0.000 0.489 267 N N 1.409 120.124 118.700 0.026 0.000 2.841 267 N HA 0.256 5.476 4.740 0.799 0.000 0.257 267 N C -1.530 174.045 175.510 0.109 0.000 1.396 267 N CA -0.318 52.756 53.050 0.041 0.000 0.823 267 N CB 0.271 38.765 38.487 0.011 0.000 1.162 267 N HN 0.015 nan 8.380 nan 0.000 0.503 268 I N 2.156 122.791 120.570 0.108 0.000 2.342 268 I HA 0.263 4.913 4.170 0.799 0.000 0.291 268 I C 0.005 176.178 176.117 0.093 0.000 1.010 268 I CA -0.927 60.419 61.300 0.076 0.000 1.308 268 I CB 0.609 38.641 38.000 0.053 0.000 1.400 268 I HN 0.283 nan 8.210 nan 0.000 0.488 269 F N 10.115 129.834 119.950 -0.386 0.000 2.445 269 F HA 0.383 5.388 4.527 0.798 0.000 0.359 269 F C -1.953 173.650 175.800 -0.328 0.000 1.101 269 F CA -2.244 55.349 58.000 -0.678 0.000 1.177 269 F CB 0.434 38.649 39.000 -1.308 0.000 1.110 269 F HN 0.265 nan 8.300 nan 0.000 0.522 270 P HA 0.168 nan 4.420 nan 0.000 0.274 270 P C -1.103 176.051 177.300 -0.244 0.000 1.237 270 P CA -0.436 62.491 63.100 -0.289 0.000 0.793 270 P CB 0.791 32.385 31.700 -0.177 0.000 0.977 271 A N 2.825 125.596 122.820 -0.083 0.000 2.531 271 A HA 0.189 4.988 4.320 0.799 0.000 0.236 271 A C 0.616 178.195 177.584 -0.009 0.000 1.062 271 A CA -0.072 51.967 52.037 0.004 0.000 0.760 271 A CB -0.715 18.288 19.000 0.006 0.000 0.995 271 A HN 0.514 nan 8.150 nan 0.000 0.501 272 L N 1.844 123.099 121.223 0.053 0.000 2.468 272 L HA 0.295 5.114 4.340 0.799 0.000 0.254 272 L C 1.107 178.002 176.870 0.042 0.000 1.171 272 L CA -0.616 54.252 54.840 0.046 0.000 0.809 272 L CB 0.335 42.452 42.059 0.098 0.000 1.155 272 L HN 0.753 nan 8.230 nan 0.000 0.473 273 R N 0.111 120.634 120.500 0.038 0.000 2.623 273 R HA 0.010 4.829 4.340 0.799 0.000 0.271 273 R C 1.184 177.522 176.300 0.062 0.000 1.043 273 R CA -0.210 55.920 56.100 0.051 0.000 1.083 273 R CB 0.470 30.794 30.300 0.040 0.000 0.974 273 R HN 0.625 nan 8.270 nan 0.000 0.436 274 S N 1.847 117.601 115.700 0.091 0.000 2.387 274 S HA -0.183 4.766 4.470 0.799 0.000 0.230 274 S C 1.219 175.856 174.600 0.063 0.000 1.035 274 S CA 1.922 60.188 58.200 0.109 0.000 1.014 274 S CB -0.228 63.098 63.200 0.210 0.000 0.836 274 S HN 0.778 nan 8.310 nan 0.000 0.466 275 D N 0.828 121.257 120.400 0.048 0.000 2.378 275 D HA -0.091 5.028 4.640 0.799 0.000 0.227 275 D C 1.301 177.610 176.300 0.015 0.000 1.012 275 D CA 0.548 54.553 54.000 0.009 0.000 0.905 275 D CB -0.406 40.407 40.800 0.022 0.000 0.895 275 D HN 0.400 nan 8.370 nan 0.000 0.532 276 Q N -0.318 119.502 119.800 0.033 0.000 2.282 276 Q HA 0.201 5.020 4.340 0.799 0.000 0.206 276 Q C -0.335 175.699 176.000 0.056 0.000 0.878 276 Q CA -0.027 55.817 55.803 0.068 0.000 0.944 276 Q CB 1.458 30.232 28.738 0.060 0.000 1.100 276 Q HN 0.148 nan 8.270 nan 0.000 0.509 277 V N 1.625 121.526 119.914 -0.022 0.000 2.370 277 V HA 0.405 5.005 4.120 0.799 0.000 0.283 277 V C -0.165 175.736 176.094 -0.323 0.000 1.023 277 V CA -0.113 62.163 62.300 -0.041 0.000 0.857 277 V CB 1.344 33.209 31.823 0.071 0.000 0.985 277 V HN 0.218 nan 8.190 nan 0.000 0.443 278 M N 4.667 124.153 119.600 -0.190 0.000 2.727 278 M HA 0.646 5.606 4.480 0.799 0.000 0.300 278 M C -1.187 175.133 176.300 0.032 0.000 1.246 278 M CA -0.665 54.459 55.300 -0.294 0.000 0.835 278 M CB 2.898 35.394 32.600 -0.174 0.000 1.755 278 M HN 0.368 nan 8.290 nan 0.000 0.473 279 I N 0.568 121.196 120.570 0.097 0.000 2.433 279 I HA 0.453 5.103 4.170 0.799 0.000 0.292 279 I C 0.260 176.404 176.117 0.045 0.000 1.001 279 I CA -0.631 60.638 61.300 -0.051 0.000 1.119 279 I CB 1.934 39.857 38.000 -0.128 0.000 1.289 279 I HN 0.741 nan 8.210 nan 0.000 0.438 280 G N 7.231 116.080 108.800 0.082 0.000 2.325 280 G HA2 0.678 5.117 3.960 0.799 0.000 0.298 280 G HA3 0.678 5.117 3.960 0.799 0.000 0.298 280 G C -0.805 174.350 174.900 0.425 0.000 1.134 280 G CA -0.278 44.996 45.100 0.290 0.000 0.876 280 G HN 0.429 nan 8.290 nan 0.000 0.452 281 L N 2.985 124.405 121.223 0.329 0.000 2.393 281 L HA 0.438 5.258 4.340 0.799 0.000 0.260 281 L C -2.406 174.378 176.870 -0.144 0.000 1.002 281 L CA -2.404 52.567 54.840 0.219 0.000 0.818 281 L CB 3.318 45.553 42.059 0.294 0.000 1.369 281 L HN 0.303 nan 8.230 nan 0.000 0.412 282 P HA 0.100 nan 4.420 nan 0.000 0.271 282 P C -0.062 177.279 177.300 0.067 0.000 1.216 282 P CA -0.187 62.759 63.100 -0.258 0.000 0.771 282 P CB 1.104 32.700 31.700 -0.173 0.000 0.864 283 A N 2.679 125.505 122.820 0.010 0.000 2.066 283 A HA 0.348 5.147 4.320 0.799 0.000 0.218 283 A C 0.960 178.736 177.584 0.319 0.000 1.157 283 A CA 1.625 53.774 52.037 0.187 0.000 0.670 283 A CB -0.536 18.531 19.000 0.112 0.000 0.804 283 A HN 0.653 nan 8.150 nan 0.000 0.453 284 A N -2.309 120.583 122.820 0.121 0.000 2.606 284 A HA 0.634 5.433 4.320 0.799 0.000 0.293 284 A C -2.397 174.953 177.584 -0.390 0.000 1.082 284 A CA -1.038 50.911 52.037 -0.145 0.000 0.685 284 A CB 0.160 19.113 19.000 -0.080 0.000 1.284 284 A HN -0.092 nan 8.150 nan 0.000 0.408 285 P HA -0.175 nan 4.420 nan 0.000 0.216 285 P C 1.489 178.573 177.300 -0.361 0.000 1.153 285 P CA 2.707 65.511 63.100 -0.494 0.000 0.858 285 P CB 0.181 31.597 31.700 -0.472 0.000 0.789 286 A N -0.703 121.840 122.820 -0.461 0.000 2.168 286 A HA 0.105 4.904 4.320 0.799 0.000 0.215 286 A C 2.131 179.082 177.584 -1.055 0.000 1.152 286 A CA 1.310 52.997 52.037 -0.585 0.000 0.716 286 A CB -1.243 17.496 19.000 -0.435 0.000 0.794 286 A HN 0.191 nan 8.150 nan 0.000 0.465 287 A N -0.839 121.289 122.820 -1.152 0.000 2.119 287 A HA 0.477 5.276 4.320 0.799 0.000 0.217 287 A C 1.267 178.605 177.584 -0.409 0.000 1.153 287 A CA 1.159 52.470 52.037 -1.209 0.000 0.692 287 A CB -0.273 18.256 19.000 -0.786 0.000 0.799 287 A HN 1.192 nan 8.150 nan 0.000 0.458 288 A N -0.328 122.313 122.820 -0.298 0.000 2.763 288 A HA 0.623 5.422 4.320 0.799 0.000 0.325 288 A C -2.016 175.522 177.584 -0.077 0.000 1.209 288 A CA -1.052 50.920 52.037 -0.107 0.000 0.764 288 A CB 0.564 19.549 19.000 -0.026 0.000 1.120 288 A HN 0.060 nan 8.150 nan 0.000 0.463 289 P HA -0.064 nan 4.420 nan 0.000 0.228 289 P C 0.985 178.269 177.300 -0.027 0.000 1.151 289 P CA 1.287 64.354 63.100 -0.055 0.000 0.770 289 P CB 0.389 32.072 31.700 -0.028 0.000 0.786 290 S N -1.054 114.639 115.700 -0.011 0.000 2.582 290 S HA 0.478 5.427 4.470 0.799 0.000 0.234 290 S C 0.846 175.448 174.600 0.002 0.000 0.961 290 S CA 0.274 58.471 58.200 -0.006 0.000 0.953 290 S CB -0.274 62.921 63.200 -0.008 0.000 0.800 290 S HN 0.388 nan 8.310 nan 0.000 0.471 291 G N -0.159 108.648 108.800 0.011 0.000 2.663 291 G HA2 0.341 4.781 3.960 0.799 0.000 0.686 291 G HA3 0.341 4.781 3.960 0.799 0.000 0.686 291 G C 0.330 175.269 174.900 0.066 0.000 1.288 291 G CA -0.470 44.645 45.100 0.025 0.000 0.836 291 G HN 1.015 nan 8.290 nan 0.000 0.584 292 G N -1.649 107.194 108.800 0.072 0.000 2.545 292 G HA2 0.176 4.615 3.960 0.799 0.000 0.195 292 G HA3 0.176 4.615 3.960 0.799 0.000 0.195 292 G C 0.598 175.576 174.900 0.131 0.000 1.009 292 G CA 0.575 45.744 45.100 0.115 0.000 0.703 292 G HN 2.225 nan 8.290 nan 0.000 0.479 293 Y N 2.060 122.370 120.300 0.017 0.000 2.610 293 Y HA 0.544 5.571 4.550 0.796 0.000 0.332 293 Y C 0.353 176.280 175.900 0.044 0.000 1.201 293 Y CA 0.468 58.582 58.100 0.023 0.000 1.465 293 Y CB 0.385 38.836 38.460 -0.015 0.000 1.283 293 Y HN 0.372 nan 8.280 nan 0.000 0.563 294 I N 5.957 126.071 120.570 -0.760 0.000 2.545 294 I HA 0.351 5.000 4.170 0.799 0.000 0.292 294 I C -0.637 174.973 176.117 -0.845 0.000 1.040 294 I CA -0.722 60.242 61.300 -0.559 0.000 1.068 294 I CB 1.554 39.426 38.000 -0.214 0.000 1.251 294 I HN 0.805 nan 8.210 nan 0.000 0.424 295 S N 6.312 121.748 115.700 -0.439 0.000 2.562 295 S HA 0.305 5.254 4.470 0.799 0.000 0.281 295 S C -1.960 172.537 174.600 -0.173 0.000 1.333 295 S CA -0.741 57.325 58.200 -0.224 0.000 1.052 295 S CB 0.965 64.145 63.200 -0.034 0.000 0.884 295 S HN 0.527 nan 8.310 nan 0.000 0.506 296 P HA -0.102 nan 4.420 nan 0.000 0.217 296 P C 1.465 178.653 177.300 -0.186 0.000 1.151 296 P CA 1.443 64.417 63.100 -0.209 0.000 0.849 296 P CB -0.245 31.199 31.700 -0.427 0.000 0.787 297 T N -0.597 113.868 114.554 -0.149 0.000 2.746 297 T HA -0.134 4.695 4.350 0.799 0.000 0.267 297 T C 1.590 176.196 174.700 -0.156 0.000 1.039 297 T CA 1.203 63.224 62.100 -0.132 0.000 1.142 297 T CB -0.532 68.283 68.868 -0.088 0.000 0.866 297 T HN 0.172 nan 8.240 nan 0.000 0.444 298 E N 0.620 120.726 120.200 -0.157 0.000 2.107 298 E HA 0.015 4.844 4.350 0.799 0.000 0.191 298 E C 2.060 178.504 176.600 -0.260 0.000 0.982 298 E CA 0.698 56.974 56.400 -0.207 0.000 0.809 298 E CB -0.342 29.262 29.700 -0.160 0.000 0.756 298 E HN 0.352 nan 8.360 nan 0.000 0.459 299 M N 1.145 120.628 119.600 -0.196 0.000 2.229 299 M HA -0.088 4.871 4.480 0.799 0.000 0.264 299 M C 1.667 177.804 176.300 -0.273 0.000 1.063 299 M CA 1.541 56.725 55.300 -0.193 0.000 1.114 299 M CB 0.008 32.551 32.600 -0.096 0.000 1.387 299 M HN -0.153 nan 8.290 nan 0.000 0.420 300 K N -0.392 119.831 120.400 -0.296 0.000 2.147 300 K HA -0.138 4.662 4.320 0.799 0.000 0.205 300 K C 1.885 178.318 176.600 -0.278 0.000 1.049 300 K CA 1.255 57.284 56.287 -0.430 0.000 0.936 300 K CB -0.104 32.175 32.500 -0.368 0.000 0.722 300 K HN 0.385 nan 8.250 nan 0.000 0.446 301 K N 0.488 120.713 120.400 -0.292 0.000 2.026 301 K HA -0.128 4.672 4.320 0.799 0.000 0.208 301 K C 2.258 178.685 176.600 -0.290 0.000 1.048 301 K CA 1.389 57.467 56.287 -0.349 0.000 0.929 301 K CB -0.184 31.878 32.500 -0.729 0.000 0.713 301 K HN 0.122 nan 8.250 nan 0.000 0.439 302 A N 1.473 124.077 122.820 -0.360 0.000 1.902 302 A HA -0.132 4.668 4.320 0.799 0.000 0.217 302 A C 2.165 179.734 177.584 -0.024 0.000 1.181 302 A CA 1.264 53.247 52.037 -0.090 0.000 0.623 302 A CB -0.655 18.269 19.000 -0.126 0.000 0.818 302 A HN 0.146 nan 8.150 nan 0.000 0.443 303 L N -0.607 120.532 121.223 -0.140 0.000 2.017 303 L HA -0.230 4.589 4.340 0.799 0.000 0.208 303 L C 2.373 179.306 176.870 0.104 0.000 1.073 303 L CA 1.807 56.584 54.840 -0.103 0.000 0.745 303 L CB -0.721 41.159 42.059 -0.299 0.000 0.894 303 L HN 0.488 nan 8.230 nan 0.000 0.432 304 N N -1.346 117.447 118.700 0.155 0.000 2.149 304 N HA -0.266 4.953 4.740 0.799 0.000 0.188 304 N C 1.856 177.536 175.510 0.285 0.000 1.019 304 N CA 1.112 54.314 53.050 0.253 0.000 0.857 304 N CB -0.124 38.493 38.487 0.217 0.000 0.997 304 N HN 0.224 nan 8.380 nan 0.000 0.426 305 Y N 1.608 121.996 120.300 0.146 0.000 2.184 305 Y HA 0.010 5.039 4.550 0.799 0.000 0.290 305 Y C 1.936 177.900 175.900 0.106 0.000 1.129 305 Y CA 0.868 59.063 58.100 0.158 0.000 1.144 305 Y CB -0.500 38.130 38.460 0.284 0.000 0.995 305 Y HN 0.000 nan 8.280 nan 0.000 0.513 306 I N -0.380 120.225 120.570 0.058 0.000 2.127 306 I HA -0.352 4.297 4.170 0.799 0.000 0.241 306 I C 2.273 178.409 176.117 0.031 0.000 1.075 306 I CA 1.827 63.078 61.300 -0.080 0.000 1.334 306 I CB -0.385 37.394 38.000 -0.367 0.000 1.040 306 I HN 0.129 nan 8.210 nan 0.000 0.405 307 I N 0.060 120.667 120.570 0.061 0.000 2.406 307 I HA -0.183 4.466 4.170 0.799 0.000 0.249 307 I C 1.850 178.052 176.117 0.142 0.000 1.122 307 I CA 1.353 62.748 61.300 0.158 0.000 1.431 307 I CB -0.101 38.046 38.000 0.245 0.000 1.087 307 I HN 0.127 nan 8.210 nan 0.000 0.424 308 K N 0.092 120.577 120.400 0.142 0.000 2.402 308 K HA 0.302 5.102 4.320 0.799 0.000 0.203 308 K C 1.018 177.688 176.600 0.116 0.000 1.077 308 K CA 0.541 56.900 56.287 0.120 0.000 1.051 308 K CB 1.149 33.728 32.500 0.132 0.000 0.907 308 K HN 0.249 nan 8.250 nan 0.000 0.554 309 G N 1.853 110.739 108.800 0.143 0.000 2.179 309 G HA2 -0.236 4.203 3.960 0.799 0.000 0.257 309 G HA3 -0.236 4.203 3.960 0.799 0.000 0.257 309 G C -0.030 175.070 174.900 0.333 0.000 1.010 309 G CA 0.115 45.336 45.100 0.201 0.000 0.736 309 G HN 0.131 nan 8.290 nan 0.000 0.513 310 V N 2.924 123.034 119.914 0.327 0.000 2.348 310 V HA 0.406 5.005 4.120 0.799 0.000 0.270 310 V C -0.915 175.227 176.094 0.080 0.000 1.037 310 V CA -1.196 61.214 62.300 0.183 0.000 0.872 310 V CB 1.381 33.288 31.823 0.139 0.000 1.002 310 V HN 0.286 nan 8.190 nan 0.000 0.464 311 P HA 0.322 nan 4.420 nan 0.000 0.277 311 P C -0.376 176.718 177.300 -0.344 0.000 1.271 311 P CA -0.280 62.303 63.100 -0.862 0.000 0.795 311 P CB 0.848 32.064 31.700 -0.807 0.000 1.101 312 F N -4.138 115.589 119.950 -0.373 0.000 2.837 312 F HA 0.597 5.604 4.527 0.799 0.000 0.328 312 F C 0.952 176.675 175.800 -0.128 0.000 1.173 312 F CA -0.219 57.675 58.000 -0.176 0.000 1.160 312 F CB -0.543 38.388 39.000 -0.115 0.000 1.115 312 F HN 0.543 nan 8.300 nan 0.000 0.512 313 G N 0.563 109.146 108.800 -0.362 0.000 2.147 313 G HA2 -0.076 4.363 3.960 0.799 0.000 0.244 313 G HA3 -0.076 4.363 3.960 0.799 0.000 0.244 313 G C 0.576 175.333 174.900 -0.238 0.000 1.005 313 G CA -0.140 44.829 45.100 -0.218 0.000 0.713 313 G HN 0.995 nan 8.290 nan 0.000 0.515 314 G N -0.983 107.456 108.800 -0.602 0.000 2.580 314 G HA2 0.512 4.951 3.960 0.799 0.000 0.278 314 G HA3 0.512 4.951 3.960 0.799 0.000 0.278 314 G C 0.889 175.695 174.900 -0.158 0.000 1.212 314 G CA 0.429 45.313 45.100 -0.360 0.000 0.939 314 G HN 0.309 nan 8.290 nan 0.000 0.513 315 K N -0.811 119.619 120.400 0.050 0.000 2.211 315 K HA -0.023 4.776 4.320 0.799 0.000 0.201 315 K C -0.125 176.571 176.600 0.160 0.000 1.052 315 K CA -0.027 56.337 56.287 0.128 0.000 0.973 315 K CB -0.147 32.506 32.500 0.255 0.000 0.766 315 K HN 0.436 nan 8.250 nan 0.000 0.466 316 Y N 2.266 122.589 120.300 0.040 0.000 2.377 316 Y HA 0.150 5.181 4.550 0.801 0.000 0.330 316 Y C -0.502 175.422 175.900 0.040 0.000 1.108 316 Y CA -0.028 58.070 58.100 -0.004 0.000 1.308 316 Y CB 0.755 39.052 38.460 -0.272 0.000 1.216 316 Y HN -0.206 nan 8.280 nan 0.000 0.518 317 K N 6.201 126.125 120.400 -0.794 0.000 2.265 317 K HA 0.332 5.131 4.320 0.799 0.000 0.267 317 K C -1.329 174.857 176.600 -0.689 0.000 0.994 317 K CA -0.839 55.167 56.287 -0.469 0.000 0.860 317 K CB 0.729 33.053 32.500 -0.293 0.000 1.099 317 K HN 0.658 nan 8.250 nan 0.000 0.448 318 L N 3.571 124.616 121.223 -0.296 0.000 2.485 318 L HA 0.017 4.836 4.340 0.799 0.000 0.275 318 L C 1.266 178.039 176.870 -0.161 0.000 1.207 318 L CA 0.825 55.518 54.840 -0.245 0.000 0.855 318 L CB 1.067 42.770 42.059 -0.594 0.000 1.114 318 L HN 0.877 nan 8.230 nan 0.000 0.485 319 S N 2.592 118.264 115.700 -0.047 0.000 2.399 319 S HA -0.125 4.824 4.470 0.799 0.000 0.231 319 S C 0.802 175.393 174.600 -0.015 0.000 1.022 319 S CA 0.977 59.123 58.200 -0.090 0.000 0.983 319 S CB -0.555 62.517 63.200 -0.213 0.000 0.803 319 S HN 0.760 nan 8.310 nan 0.000 0.480 320 N N 0.499 119.176 118.700 -0.037 0.000 2.564 320 N HA 0.222 5.441 4.740 0.799 0.000 0.248 320 N C 0.524 175.906 175.510 -0.214 0.000 0.986 320 N CA -0.469 52.465 53.050 -0.193 0.000 0.921 320 N CB 0.666 38.826 38.487 -0.545 0.000 1.136 320 N HN 0.074 nan 8.380 nan 0.000 0.509 321 Q N 0.534 120.268 119.800 -0.110 0.000 2.488 321 Q HA -0.037 4.782 4.340 0.799 0.000 0.211 321 Q C 0.888 176.876 176.000 -0.019 0.000 0.967 321 Q CA 0.654 56.431 55.803 -0.042 0.000 0.926 321 Q CB 0.258 29.003 28.738 0.012 0.000 0.992 321 Q HN 0.680 nan 8.270 nan 0.000 0.506 322 S N -1.323 114.331 115.700 -0.076 0.000 2.597 322 S HA 0.411 5.360 4.470 0.799 0.000 0.224 322 S C 0.859 175.403 174.600 -0.092 0.000 0.955 322 S CA 0.119 58.288 58.200 -0.051 0.000 0.933 322 S CB 0.498 63.673 63.200 -0.042 0.000 0.788 322 S HN 0.408 nan 8.310 nan 0.000 0.488 323 G N 0.610 109.293 108.800 -0.195 0.000 2.757 323 G HA2 -0.134 4.305 3.960 0.799 0.000 0.638 323 G HA3 -0.134 4.305 3.960 0.799 0.000 0.638 323 G C -1.110 173.574 174.900 -0.360 0.000 1.344 323 G CA -0.777 44.206 45.100 -0.194 0.000 0.855 323 G HN 0.388 nan 8.290 nan 0.000 0.537 324 Y N 0.417 120.747 120.300 0.051 0.000 2.787 324 Y HA 0.454 5.486 4.550 0.802 0.000 0.352 324 Y C -1.479 174.500 175.900 0.132 0.000 1.027 324 Y CA -1.591 56.566 58.100 0.095 0.000 1.219 324 Y CB 1.904 40.437 38.460 0.122 0.000 1.110 324 Y HN 0.314 nan 8.280 nan 0.000 0.614 325 P HA -0.207 nan 4.420 nan 0.000 0.217 325 P C 1.229 178.644 177.300 0.192 0.000 1.148 325 P CA 1.744 64.944 63.100 0.166 0.000 0.828 325 P CB 0.421 32.182 31.700 0.103 0.000 0.783 326 A N -1.708 121.230 122.820 0.197 0.000 2.278 326 A HA 0.060 4.860 4.320 0.799 0.000 0.212 326 A C 0.569 178.248 177.584 0.157 0.000 1.213 326 A CA -0.541 51.583 52.037 0.145 0.000 0.840 326 A CB -1.586 17.481 19.000 0.112 0.000 0.866 326 A HN 0.129 nan 8.150 nan 0.000 0.489 327 F N 0.555 120.559 119.950 0.091 0.000 2.623 327 F HA 0.092 5.100 4.527 0.803 0.000 0.386 327 F C 1.324 177.116 175.800 -0.012 0.000 1.068 327 F CA 0.196 58.231 58.000 0.059 0.000 1.265 327 F CB 0.674 39.738 39.000 0.105 0.000 1.026 327 F HN 0.156 nan 8.300 nan 0.000 0.568 328 R N 3.562 123.622 120.500 -0.734 0.000 2.161 328 R HA 0.335 5.154 4.340 0.799 0.000 0.213 328 R C 0.743 176.648 176.300 -0.657 0.000 1.055 328 R CA 0.944 56.718 56.100 -0.543 0.000 0.996 328 R CB -0.333 29.728 30.300 -0.399 0.000 0.901 328 R HN 1.035 nan 8.270 nan 0.000 0.456 329 G N -1.560 106.694 108.800 -0.910 0.000 2.260 329 G HA2 0.030 4.469 3.960 0.799 0.000 0.250 329 G HA3 0.030 4.469 3.960 0.799 0.000 0.250 329 G C -1.715 173.103 174.900 -0.137 0.000 1.340 329 G CA -0.543 44.245 45.100 -0.521 0.000 1.056 329 G HN 0.049 nan 8.290 nan 0.000 0.471 330 L N 0.844 122.138 121.223 0.118 0.000 2.381 330 L HA 0.749 5.568 4.340 0.799 0.000 0.268 330 L C 0.253 177.293 176.870 0.283 0.000 0.997 330 L CA -0.907 54.086 54.840 0.254 0.000 0.818 330 L CB 2.030 44.277 42.059 0.313 0.000 1.310 330 L HN 0.748 nan 8.230 nan 0.000 0.416 331 M N 2.128 121.864 119.600 0.226 0.000 2.598 331 M HA 0.565 5.525 4.480 0.799 0.000 0.317 331 M C -1.029 175.354 176.300 0.139 0.000 1.201 331 M CA 0.049 55.429 55.300 0.133 0.000 0.971 331 M CB 1.985 34.488 32.600 -0.161 0.000 1.657 331 M HN 0.591 nan 8.290 nan 0.000 0.470 332 S N 3.191 118.898 115.700 0.011 0.000 2.548 332 S HA 0.467 5.417 4.470 0.799 0.000 0.276 332 S C -1.928 172.690 174.600 0.030 0.000 1.129 332 S CA -0.638 57.432 58.200 -0.216 0.000 0.931 332 S CB 1.225 63.836 63.200 -0.982 0.000 1.068 332 S HN 0.771 nan 8.310 nan 0.000 0.480 333 W N 5.966 127.169 121.300 -0.162 0.000 2.311 333 W HA 0.536 5.640 4.660 0.741 0.000 0.317 333 W C -0.430 176.048 176.519 -0.069 0.000 1.065 333 W CA -0.292 57.006 57.345 -0.079 0.000 1.364 333 W CB 0.588 29.954 29.460 -0.156 0.000 1.233 333 W HN 0.851 nan 8.180 nan 0.000 0.409 334 S N 3.356 118.907 115.700 -0.247 0.000 2.643 334 S HA 0.389 5.338 4.470 0.799 0.000 0.270 334 S C 0.735 175.065 174.600 -0.450 0.000 1.166 334 S CA -0.833 57.066 58.200 -0.502 0.000 0.815 334 S CB 1.482 64.073 63.200 -1.015 0.000 1.139 334 S HN 0.381 nan 8.310 nan 0.000 0.472 335 I N 1.585 121.753 120.570 -0.670 0.000 2.151 335 I HA -0.254 4.396 4.170 0.799 0.000 0.243 335 I C 2.401 178.288 176.117 -0.383 0.000 1.080 335 I CA 1.568 62.531 61.300 -0.563 0.000 1.339 335 I CB -0.655 36.950 38.000 -0.658 0.000 1.039 335 I HN 0.657 nan 8.210 nan 0.000 0.409 336 N N -0.151 118.110 118.700 -0.732 0.000 2.120 336 N HA -0.198 5.021 4.740 0.799 0.000 0.188 336 N C 1.808 176.960 175.510 -0.597 0.000 1.024 336 N CA 1.555 54.115 53.050 -0.817 0.000 0.852 336 N CB -0.283 37.323 38.487 -1.469 0.000 1.003 336 N HN 0.430 nan 8.380 nan 0.000 0.424 337 W N 1.759 122.781 121.300 -0.464 0.000 2.358 337 W HA -0.150 4.982 4.660 0.786 0.000 0.303 337 W C 2.219 178.624 176.519 -0.189 0.000 1.208 337 W CA 0.762 57.958 57.345 -0.249 0.000 1.274 337 W CB -0.391 28.961 29.460 -0.180 0.000 1.138 337 W HN 0.159 nan 8.180 nan 0.000 0.515 338 D N -0.047 120.403 120.400 0.084 0.000 2.092 338 D HA -0.227 4.892 4.640 0.799 0.000 0.193 338 D C 2.189 178.350 176.300 -0.233 0.000 0.994 338 D CA 2.257 56.325 54.000 0.113 0.000 0.828 338 D CB -0.468 40.579 40.800 0.411 0.000 0.963 338 D HN -0.012 nan 8.370 nan 0.000 0.450 339 A N -0.015 122.557 122.820 -0.413 0.000 2.024 339 A HA -0.207 4.592 4.320 0.799 0.000 0.220 339 A C 2.146 179.321 177.584 -0.682 0.000 1.164 339 A CA 1.699 53.163 52.037 -0.956 0.000 0.643 339 A CB -0.611 18.118 19.000 -0.451 0.000 0.806 339 A HN 0.270 nan 8.150 nan 0.000 0.451 340 K N -1.127 119.057 120.400 -0.360 0.000 2.400 340 K HA -0.007 4.792 4.320 0.799 0.000 0.194 340 K C 0.543 177.076 176.600 -0.112 0.000 1.033 340 K CA 0.571 56.730 56.287 -0.215 0.000 1.021 340 K CB 0.047 32.438 32.500 -0.182 0.000 0.808 340 K HN 0.380 nan 8.250 nan 0.000 0.505 341 N N 0.819 119.454 118.700 -0.108 0.000 2.610 341 N HA 0.105 5.324 4.740 0.799 0.000 0.309 341 N C -1.261 174.231 175.510 -0.030 0.000 1.536 341 N CA -0.094 52.942 53.050 -0.023 0.000 0.954 341 N CB -0.440 38.080 38.487 0.056 0.000 1.310 341 N HN 0.154 nan 8.380 nan 0.000 0.502 342 N N 0.089 118.742 118.700 -0.079 0.000 2.708 342 N HA -0.245 4.975 4.740 0.799 0.000 0.251 342 N C -0.795 174.825 175.510 0.184 0.000 1.123 342 N CA 0.593 53.671 53.050 0.046 0.000 0.739 342 N CB -1.414 37.112 38.487 0.065 0.000 1.113 342 N HN 0.307 nan 8.380 nan 0.000 0.561 343 F N -1.614 118.386 119.950 0.084 0.000 3.100 343 F HA -0.307 4.698 4.527 0.797 0.000 0.283 343 F C 1.663 177.513 175.800 0.084 0.000 0.900 343 F CA 1.321 59.382 58.000 0.102 0.000 1.010 343 F CB -1.846 37.190 39.000 0.059 0.000 1.029 343 F HN 0.407 nan 8.300 nan 0.000 0.637 344 E N 0.390 120.708 120.200 0.196 0.000 2.070 344 E HA -0.264 4.566 4.350 0.799 0.000 0.197 344 E C 2.094 178.746 176.600 0.088 0.000 1.004 344 E CA 1.991 58.463 56.400 0.121 0.000 0.805 344 E CB -0.196 29.584 29.700 0.133 0.000 0.744 344 E HN 0.558 nan 8.360 nan 0.000 0.451 345 F N 1.252 121.268 119.950 0.110 0.000 2.075 345 F HA -0.231 4.782 4.527 0.811 0.000 0.297 345 F C 2.753 178.586 175.800 0.055 0.000 1.113 345 F CA 2.121 60.224 58.000 0.172 0.000 1.218 345 F CB -0.388 38.835 39.000 0.372 0.000 0.984 345 F HN 0.124 nan 8.300 nan 0.000 0.472 346 S N 0.193 116.054 115.700 0.270 0.000 2.368 346 S HA -0.190 4.759 4.470 0.799 0.000 0.224 346 S C 1.799 176.311 174.600 -0.146 0.000 1.029 346 S CA 1.346 59.463 58.200 -0.137 0.000 0.988 346 S CB -0.837 62.127 63.200 -0.393 0.000 0.838 346 S HN 0.408 nan 8.310 nan 0.000 0.462 347 N N 2.515 121.175 118.700 -0.066 0.000 2.106 347 N HA 0.037 5.256 4.740 0.799 0.000 0.188 347 N C 1.685 177.086 175.510 -0.181 0.000 1.029 347 N CA 1.227 54.216 53.050 -0.102 0.000 0.848 347 N CB -0.754 37.708 38.487 -0.041 0.000 1.007 347 N HN 0.492 nan 8.380 nan 0.000 0.423 348 N N -0.216 118.301 118.700 -0.305 0.000 2.120 348 N HA -0.126 5.093 4.740 0.799 0.000 0.188 348 N C 1.209 176.396 175.510 -0.539 0.000 1.024 348 N CA 1.069 53.826 53.050 -0.488 0.000 0.852 348 N CB -0.168 37.865 38.487 -0.757 0.000 1.003 348 N HN 0.333 nan 8.380 nan 0.000 0.424 349 Y N 0.753 120.846 120.300 -0.346 0.000 2.420 349 Y HA 0.071 5.102 4.550 0.801 0.000 0.292 349 Y C 2.409 178.175 175.900 -0.224 0.000 1.119 349 Y CA 0.289 58.123 58.100 -0.442 0.000 1.229 349 Y CB -0.271 37.798 38.460 -0.652 0.000 1.026 349 Y HN -0.078 nan 8.280 nan 0.000 0.554 350 R N 1.067 121.563 120.500 -0.006 0.000 2.073 350 R HA -0.133 4.687 4.340 0.799 0.000 0.234 350 R C 2.184 178.503 176.300 0.032 0.000 1.134 350 R CA 2.409 58.541 56.100 0.052 0.000 0.952 350 R CB -1.295 28.983 30.300 -0.037 0.000 0.850 350 R HN 0.426 nan 8.270 nan 0.000 0.433 351 T N -1.894 112.638 114.554 -0.036 0.000 2.788 351 T HA -0.199 4.631 4.350 0.799 0.000 0.268 351 T C 1.966 176.651 174.700 -0.024 0.000 1.044 351 T CA 1.354 63.432 62.100 -0.036 0.000 1.139 351 T CB -0.791 68.041 68.868 -0.061 0.000 0.867 351 T HN 0.371 nan 8.240 nan 0.000 0.454 352 Y N 1.415 121.615 120.300 -0.168 0.000 2.114 352 Y HA -0.029 5.000 4.550 0.798 0.000 0.284 352 Y C 1.916 177.759 175.900 -0.094 0.000 1.143 352 Y CA 1.183 59.169 58.100 -0.191 0.000 1.135 352 Y CB -0.610 37.652 38.460 -0.329 0.000 0.980 352 Y HN 0.157 nan 8.280 nan 0.000 0.499 353 F N 0.987 120.959 119.950 0.037 0.000 2.134 353 F HA -0.169 4.836 4.527 0.797 0.000 0.299 353 F C 2.197 177.933 175.800 -0.107 0.000 1.097 353 F CA 1.659 59.628 58.000 -0.052 0.000 1.264 353 F CB -1.103 37.950 39.000 0.088 0.000 1.001 353 F HN 0.103 nan 8.300 nan 0.000 0.479 354 D N -0.353 120.114 120.400 0.111 0.000 2.149 354 D HA -0.121 4.999 4.640 0.799 0.000 0.198 354 D C 2.498 178.781 176.300 -0.028 0.000 0.990 354 D CA 1.425 55.444 54.000 0.031 0.000 0.839 354 D CB -0.888 39.921 40.800 0.016 0.000 0.948 354 D HN 0.330 nan 8.370 nan 0.000 0.460 355 G N -0.015 108.734 108.800 -0.084 0.000 2.598 355 G HA2 -0.014 4.426 3.960 0.799 0.000 0.215 355 G HA3 -0.014 4.426 3.960 0.799 0.000 0.215 355 G C 0.918 175.735 174.900 -0.138 0.000 1.131 355 G CA -0.066 44.967 45.100 -0.111 0.000 0.785 355 G HN 0.186 nan 8.290 nan 0.000 0.539 356 L N 0.000 121.121 121.223 -0.170 0.000 2.949 356 L HA 0.000 4.819 4.340 0.799 0.000 0.249 356 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 356 L CB 0.000 42.004 42.059 -0.091 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502