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 2clp_1_I DATA FIRST_RESID 39 DATA SEQUENCE PATVLGAMEM GRRMDAPTSA AVTRAFLERG HTEIDTAFVY SEGQSETILG DATA SEQUENCE GLGLRLGGSD CRVKIDTKAI PLFGNSLKPD SLRFQLETSL KRLQCPRVDL DATA SEQUENCE FYLHMPDHST PVEETLRACH QLHQEGKFVE LGLSNYAAWE VAEICTLCKS DATA SEQUENCE NGWILPTVYQ GMYNAITRQV ETELFPCLRH FGLRFYAFNP LAGGLLTGKY DATA SEQUENCE KYEDKDGKQP VGRFFGNTWA EMYRNRYWKE HHFEGIALVE KALQAAYGAS DATA SEQUENCE APSMTSATLR WMYHHSQLQG AHGDAVILGM SSLEQLEQNL AAAEEGPLEP DATA SEQUENCE AVVDAFNQAW HLVAHECPNY FR 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 39 P HA 0.000 nan 4.420 nan 0.000 0.216 39 P C 0.000 177.389 177.300 0.149 0.000 1.155 39 P CA 0.000 63.144 63.100 0.074 0.000 0.800 39 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 40 A N 1.237 124.113 122.820 0.094 0.000 2.409 40 A HA 0.615 4.935 4.320 -0.001 0.000 0.246 40 A C 0.072 177.717 177.584 0.102 0.000 1.099 40 A CA 0.400 52.497 52.037 0.101 0.000 0.789 40 A CB -0.019 19.004 19.000 0.039 0.000 1.053 40 A HN 0.521 nan 8.150 nan 0.000 0.503 41 T N 0.495 115.104 114.554 0.092 0.000 2.841 41 T HA 0.534 4.883 4.350 -0.001 0.000 0.285 41 T C -0.711 174.030 174.700 0.069 0.000 0.991 41 T CA -0.313 61.796 62.100 0.015 0.000 0.966 41 T CB 1.180 69.897 68.868 -0.253 0.000 0.962 41 T HN 0.513 nan 8.240 nan 0.000 0.438 42 V N 3.636 123.569 119.914 0.031 0.000 2.628 42 V HA 0.520 4.640 4.120 -0.001 0.000 0.306 42 V C -0.389 175.647 176.094 -0.096 0.000 1.045 42 V CA -1.080 61.243 62.300 0.038 0.000 0.905 42 V CB 1.962 33.708 31.823 -0.128 0.000 0.997 42 V HN 0.714 nan 8.190 nan 0.000 0.436 43 L N 3.839 124.812 121.223 -0.417 0.000 2.278 43 L HA 0.652 4.992 4.340 -0.001 0.000 0.287 43 L C 0.804 177.488 176.870 -0.310 0.000 1.072 43 L CA 0.359 54.789 54.840 -0.683 0.000 0.819 43 L CB 0.585 41.807 42.059 -1.394 0.000 1.176 43 L HN 0.789 nan 8.230 nan 0.000 0.435 44 G N 4.429 113.109 108.800 -0.202 0.000 2.396 44 G HA2 0.433 4.392 3.960 -0.001 0.000 0.292 44 G HA3 0.433 4.392 3.960 -0.001 0.000 0.292 44 G C 0.398 175.207 174.900 -0.152 0.000 1.106 44 G CA 0.070 45.090 45.100 -0.134 0.000 1.055 44 G HN 1.017 nan 8.290 nan 0.000 0.424 45 A N 3.507 126.257 122.820 -0.117 0.000 2.532 45 A HA 0.271 4.591 4.320 -0.001 0.000 0.273 45 A C 1.622 179.125 177.584 -0.135 0.000 1.342 45 A CA -0.077 51.904 52.037 -0.094 0.000 0.929 45 A CB -0.159 18.827 19.000 -0.025 0.000 1.051 45 A HN 0.736 nan 8.150 nan 0.000 0.521 46 M N -1.009 118.393 119.600 -0.329 0.000 2.200 46 M HA -0.051 4.429 4.480 -0.001 0.000 0.265 46 M C 1.515 177.611 176.300 -0.341 0.000 1.066 46 M CA 1.711 56.615 55.300 -0.661 0.000 1.127 46 M CB 0.148 32.200 32.600 -0.915 0.000 1.379 46 M HN 0.350 nan 8.290 nan 0.000 0.420 47 E N 0.126 120.195 120.200 -0.217 0.000 2.502 47 E HA 0.125 4.474 4.350 -0.001 0.000 0.194 47 E C -0.197 176.357 176.600 -0.078 0.000 1.062 47 E CA 0.124 56.445 56.400 -0.132 0.000 0.867 47 E CB -0.084 29.554 29.700 -0.104 0.000 0.888 47 E HN 0.466 nan 8.360 nan 0.000 0.510 48 M N -0.347 119.210 119.600 -0.072 0.000 2.227 48 M HA 0.186 4.666 4.480 -0.001 0.000 0.349 48 M C 1.062 177.350 176.300 -0.020 0.000 1.443 48 M CA 0.858 56.136 55.300 -0.036 0.000 1.110 48 M CB 0.744 33.328 32.600 -0.026 0.000 1.773 48 M HN 0.293 nan 8.290 nan 0.000 0.463 49 G N 0.980 109.772 108.800 -0.014 0.000 2.258 49 G HA2 -0.312 3.648 3.960 -0.001 0.000 0.233 49 G HA3 -0.312 3.648 3.960 -0.001 0.000 0.233 49 G C 0.753 175.647 174.900 -0.009 0.000 1.006 49 G CA 0.523 45.618 45.100 -0.008 0.000 0.620 49 G HN 0.760 nan 8.290 nan 0.000 0.511 50 R N -0.266 120.225 120.500 -0.015 0.000 1.950 50 R HA 0.612 4.952 4.340 -0.001 0.000 0.200 50 R C 2.374 178.669 176.300 -0.008 0.000 1.476 50 R CA 1.962 58.056 56.100 -0.010 0.000 1.145 50 R CB -0.891 29.399 30.300 -0.017 0.000 0.942 50 R HN 0.525 nan 8.270 nan 0.000 0.484 51 R N -0.251 120.240 120.500 -0.014 0.000 2.161 51 R HA 0.351 4.690 4.340 -0.001 0.000 0.213 51 R C 0.688 176.985 176.300 -0.004 0.000 1.055 51 R CA 1.126 57.223 56.100 -0.005 0.000 0.996 51 R CB -0.351 29.947 30.300 -0.005 0.000 0.901 51 R HN 0.623 nan 8.270 nan 0.000 0.456 52 M N 2.009 121.602 119.600 -0.011 0.000 2.205 52 M HA 0.295 4.774 4.480 -0.001 0.000 0.344 52 M C -0.629 175.668 176.300 -0.005 0.000 1.085 52 M CA -0.913 54.383 55.300 -0.007 0.000 1.001 52 M CB 1.630 34.223 32.600 -0.012 0.000 1.626 52 M HN 0.167 nan 8.290 nan 0.000 0.442 53 D N 2.633 123.033 120.400 0.000 0.000 2.380 53 D HA 0.223 4.863 4.640 -0.001 0.000 0.254 53 D C 1.013 177.315 176.300 0.002 0.000 1.288 53 D CA -0.321 53.680 54.000 0.001 0.000 1.008 53 D CB 0.370 41.172 40.800 0.004 0.000 1.099 53 D HN 0.598 nan 8.370 nan 0.000 0.537 54 A N -0.108 122.715 122.820 0.004 0.000 1.865 54 A HA -0.084 4.236 4.320 -0.001 0.000 0.217 54 A C -0.291 177.298 177.584 0.010 0.000 1.191 54 A CA 1.867 53.908 52.037 0.006 0.000 0.623 54 A CB -1.903 17.101 19.000 0.007 0.000 0.826 54 A HN 0.569 nan 8.150 nan 0.000 0.444 55 P HA -0.131 nan 4.420 nan 0.000 0.214 55 P C 1.514 178.822 177.300 0.014 0.000 1.163 55 P CA 2.078 65.185 63.100 0.013 0.000 0.889 55 P CB -0.376 31.330 31.700 0.011 0.000 0.790 56 T N -0.820 113.741 114.554 0.012 0.000 2.759 56 T HA -0.114 4.236 4.350 -0.001 0.000 0.269 56 T C 1.926 176.634 174.700 0.013 0.000 1.042 56 T CA 1.813 63.921 62.100 0.013 0.000 1.140 56 T CB -0.864 68.009 68.868 0.009 0.000 0.864 56 T HN 0.123 nan 8.240 nan 0.000 0.455 57 S N 1.507 117.212 115.700 0.008 0.000 2.368 57 S HA 0.038 4.508 4.470 -0.001 0.000 0.224 57 S C 2.627 177.235 174.600 0.015 0.000 1.029 57 S CA 0.833 59.035 58.200 0.004 0.000 0.988 57 S CB -0.550 62.650 63.200 -0.001 0.000 0.838 57 S HN 0.597 nan 8.310 nan 0.000 0.462 58 A N 1.817 124.649 122.820 0.020 0.000 1.902 58 A HA 0.110 4.429 4.320 -0.001 0.000 0.217 58 A C 2.374 179.981 177.584 0.039 0.000 1.181 58 A CA 1.687 53.742 52.037 0.029 0.000 0.623 58 A CB -1.132 17.884 19.000 0.026 0.000 0.818 58 A HN 0.511 nan 8.150 nan 0.000 0.443 59 A N -0.643 122.197 122.820 0.034 0.000 1.902 59 A HA -0.031 4.288 4.320 -0.001 0.000 0.217 59 A C 2.248 179.865 177.584 0.054 0.000 1.181 59 A CA 1.848 53.909 52.037 0.040 0.000 0.623 59 A CB -0.955 18.064 19.000 0.032 0.000 0.818 59 A HN 0.389 nan 8.150 nan 0.000 0.443 60 V N -0.173 119.770 119.914 0.049 0.000 2.343 60 V HA -0.219 3.901 4.120 -0.001 0.000 0.247 60 V C 2.771 178.926 176.094 0.101 0.000 1.051 60 V CA 2.472 64.809 62.300 0.062 0.000 1.036 60 V CB -1.104 30.735 31.823 0.027 0.000 0.654 60 V HN 0.646 nan 8.190 nan 0.000 0.451 61 T N 0.039 114.641 114.554 0.080 0.000 2.746 61 T HA -0.204 4.145 4.350 -0.001 0.000 0.267 61 T C 2.335 177.143 174.700 0.179 0.000 1.039 61 T CA 2.061 64.236 62.100 0.125 0.000 1.142 61 T CB -0.461 68.454 68.868 0.078 0.000 0.866 61 T HN 0.639 nan 8.240 nan 0.000 0.444 62 R N 1.290 121.861 120.500 0.118 0.000 2.083 62 R HA 0.210 4.550 4.340 -0.001 0.000 0.237 62 R C 2.696 179.061 176.300 0.109 0.000 1.137 62 R CA 1.963 58.122 56.100 0.099 0.000 0.951 62 R CB -1.556 28.783 30.300 0.065 0.000 0.851 62 R HN 0.538 nan 8.270 nan 0.000 0.434 63 A N -0.034 122.857 122.820 0.120 0.000 1.877 63 A HA 0.007 4.327 4.320 -0.001 0.000 0.216 63 A C 2.262 179.942 177.584 0.159 0.000 1.186 63 A CA 1.569 53.675 52.037 0.116 0.000 0.620 63 A CB -0.637 18.430 19.000 0.112 0.000 0.822 63 A HN 0.701 nan 8.150 nan 0.000 0.443 64 F N 0.687 120.678 119.950 0.067 0.000 2.095 64 F HA -0.162 4.365 4.527 -0.001 0.000 0.298 64 F C 1.880 177.759 175.800 0.132 0.000 1.104 64 F CA 1.934 59.998 58.000 0.107 0.000 1.232 64 F CB -0.273 38.772 39.000 0.076 0.000 0.987 64 F HN 0.139 nan 8.300 nan 0.000 0.475 65 L N 0.232 121.517 121.223 0.103 0.000 2.156 65 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 65 L C 2.720 179.544 176.870 -0.077 0.000 1.095 65 L CA 1.336 56.160 54.840 -0.026 0.000 0.770 65 L CB -1.546 40.574 42.059 0.101 0.000 0.914 65 L HN 0.305 nan 8.230 nan 0.000 0.439 66 E N 0.359 120.543 120.200 -0.025 0.000 2.515 66 E HA -0.122 4.227 4.350 -0.001 0.000 0.201 66 E C 1.902 178.453 176.600 -0.082 0.000 1.071 66 E CA 0.548 56.925 56.400 -0.038 0.000 0.880 66 E CB -0.429 29.270 29.700 -0.001 0.000 0.828 66 E HN 0.307 nan 8.360 nan 0.000 0.540 67 R N -1.134 119.284 120.500 -0.136 0.000 2.359 67 R HA 0.242 4.582 4.340 -0.001 0.000 0.231 67 R C 1.520 177.555 176.300 -0.441 0.000 0.913 67 R CA 0.472 56.440 56.100 -0.221 0.000 1.075 67 R CB 0.170 30.391 30.300 -0.133 0.000 1.087 67 R HN 0.593 nan 8.270 nan 0.000 0.515 68 G N 1.082 109.669 108.800 -0.355 0.000 2.179 68 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 68 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 68 G C 0.235 174.887 174.900 -0.413 0.000 0.977 68 G CA 0.125 45.021 45.100 -0.340 0.000 0.641 68 G HN 0.396 nan 8.290 nan 0.000 0.533 69 H N -0.512 118.320 119.070 -0.396 0.000 2.597 69 H HA 0.524 5.080 4.556 -0.001 0.000 0.370 69 H C 1.177 176.312 175.328 -0.322 0.000 1.281 69 H CA 0.960 56.711 56.048 -0.495 0.000 1.422 69 H CB 1.470 30.581 29.762 -1.084 0.000 1.524 69 H HN 0.175 nan 8.280 nan 0.000 0.607 70 T N -0.803 113.807 114.554 0.093 0.000 3.048 70 T HA 0.029 4.378 4.350 -0.001 0.000 0.254 70 T C 0.201 175.078 174.700 0.294 0.000 0.942 70 T CA -0.053 62.150 62.100 0.173 0.000 0.931 70 T CB 0.486 69.419 68.868 0.109 0.000 1.220 70 T HN 0.598 nan 8.240 nan 0.000 0.503 71 E N 0.768 121.184 120.200 0.360 0.000 2.195 71 E HA 0.622 4.971 4.350 -0.001 0.000 0.271 71 E C -1.334 175.385 176.600 0.198 0.000 0.923 71 E CA -0.687 55.867 56.400 0.257 0.000 0.790 71 E CB 1.329 31.148 29.700 0.198 0.000 1.155 71 E HN 0.379 nan 8.360 nan 0.000 0.402 72 I N 2.690 123.325 120.570 0.109 0.000 2.545 72 I HA 0.255 4.424 4.170 -0.001 0.000 0.292 72 I C -0.990 175.159 176.117 0.053 0.000 1.040 72 I CA -0.877 60.419 61.300 -0.007 0.000 1.068 72 I CB 2.090 40.079 38.000 -0.019 0.000 1.251 72 I HN 0.538 nan 8.210 nan 0.000 0.424 73 D N 3.930 124.344 120.400 0.024 0.000 2.349 73 D HA 0.476 5.116 4.640 -0.001 0.000 0.232 73 D C -0.540 175.821 176.300 0.102 0.000 1.071 73 D CA 0.039 54.089 54.000 0.084 0.000 0.832 73 D CB 1.464 42.305 40.800 0.067 0.000 1.086 73 D HN 0.517 nan 8.370 nan 0.000 0.504 74 T N 1.738 116.372 114.554 0.133 0.000 2.693 74 T HA 0.889 5.239 4.350 -0.001 0.000 0.278 74 T C -1.665 173.040 174.700 0.007 0.000 0.994 74 T CA -0.340 61.883 62.100 0.206 0.000 1.033 74 T CB 1.150 70.107 68.868 0.148 0.000 1.342 74 T HN 0.526 nan 8.240 nan 0.000 0.538 75 A N 0.043 122.757 122.820 -0.176 0.000 2.605 75 A HA 0.594 4.914 4.320 -0.001 0.000 0.294 75 A C -0.008 177.469 177.584 -0.178 0.000 1.062 75 A CA -0.560 51.224 52.037 -0.423 0.000 0.682 75 A CB 0.387 18.650 19.000 -1.228 0.000 1.278 75 A HN 0.864 nan 8.150 nan 0.000 0.410 76 F N 1.738 121.609 119.950 -0.132 0.000 2.192 76 F HA -0.131 4.396 4.527 -0.001 0.000 0.301 76 F C 1.561 177.336 175.800 -0.042 0.000 1.079 76 F CA 2.944 60.924 58.000 -0.032 0.000 1.303 76 F CB 0.241 39.260 39.000 0.032 0.000 1.024 76 F HN 0.323 nan 8.300 nan 0.000 0.494 77 V N -0.438 119.406 119.914 -0.116 0.000 3.354 77 V HA 0.020 4.139 4.120 -0.001 0.000 0.258 77 V C 0.270 176.335 176.094 -0.049 0.000 1.159 77 V CA -0.035 62.185 62.300 -0.134 0.000 1.125 77 V CB -0.618 31.253 31.823 0.079 0.000 0.774 77 V HN 0.166 nan 8.190 nan 0.000 0.464 78 Y N 1.586 121.854 120.300 -0.054 0.000 2.620 78 Y HA 0.105 4.655 4.550 -0.001 0.000 0.330 78 Y C 1.465 177.318 175.900 -0.079 0.000 1.186 78 Y CA 0.292 58.357 58.100 -0.059 0.000 1.467 78 Y CB 0.369 38.801 38.460 -0.047 0.000 1.262 78 Y HN 0.469 nan 8.280 nan 0.000 0.550 79 S N 0.923 116.687 115.700 0.107 0.000 3.378 79 S HA -0.313 4.157 4.470 -0.001 0.000 0.365 79 S C 0.380 174.966 174.600 -0.023 0.000 0.951 79 S CA 0.649 58.867 58.200 0.030 0.000 1.274 79 S CB -2.366 60.842 63.200 0.014 0.000 0.915 79 S HN 1.366 nan 8.310 nan 0.000 0.513 80 E N -0.781 119.382 120.200 -0.062 0.000 2.604 80 E HA 0.011 4.361 4.350 -0.001 0.000 0.255 80 E C 1.554 178.047 176.600 -0.177 0.000 1.164 80 E CA 1.774 58.090 56.400 -0.139 0.000 0.737 80 E CB -2.533 27.104 29.700 -0.105 0.000 1.317 80 E HN 2.808 nan 8.360 nan 0.000 0.417 81 G N -3.912 104.780 108.800 -0.179 0.000 2.175 81 G HA2 0.016 3.976 3.960 -0.001 0.000 0.244 81 G HA3 0.016 3.976 3.960 -0.001 0.000 0.244 81 G C 1.338 176.192 174.900 -0.076 0.000 0.982 81 G CA 1.489 46.482 45.100 -0.180 0.000 0.641 81 G HN 2.100 nan 8.290 nan 0.000 0.527 82 Q N 0.166 119.938 119.800 -0.047 0.000 2.230 82 Q HA 0.272 4.612 4.340 -0.001 0.000 0.202 82 Q C 2.720 178.720 176.000 -0.000 0.000 0.963 82 Q CA 2.421 58.212 55.803 -0.020 0.000 0.866 82 Q CB -0.625 28.103 28.738 -0.017 0.000 0.931 82 Q HN 1.385 nan 8.270 nan 0.000 0.452 83 S N 0.284 115.995 115.700 0.018 0.000 2.344 83 S HA -0.223 4.247 4.470 -0.001 0.000 0.217 83 S C 1.969 176.592 174.600 0.039 0.000 1.033 83 S CA 1.633 59.857 58.200 0.041 0.000 1.017 83 S CB -0.277 62.984 63.200 0.103 0.000 0.941 83 S HN 0.768 nan 8.310 nan 0.000 0.430 84 E N -0.203 120.022 120.200 0.042 0.000 2.130 84 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 84 E C 2.149 178.768 176.600 0.032 0.000 0.998 84 E CA 1.729 58.155 56.400 0.043 0.000 0.806 84 E CB -0.355 29.372 29.700 0.046 0.000 0.738 84 E HN 0.598 nan 8.360 nan 0.000 0.459 85 T N 1.139 115.703 114.554 0.017 0.000 2.857 85 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 85 T C 1.983 176.692 174.700 0.016 0.000 1.048 85 T CA 0.627 62.736 62.100 0.015 0.000 1.139 85 T CB -0.095 68.775 68.868 0.003 0.000 0.874 85 T HN 0.104 nan 8.240 nan 0.000 0.455 86 I N 0.890 121.469 120.570 0.015 0.000 2.113 86 I HA -0.155 4.015 4.170 -0.001 0.000 0.238 86 I C 2.317 178.447 176.117 0.021 0.000 1.070 86 I CA 1.356 62.665 61.300 0.015 0.000 1.332 86 I CB -0.392 37.615 38.000 0.011 0.000 1.044 86 I HN 0.189 nan 8.210 nan 0.000 0.402 87 L N 0.342 121.580 121.223 0.025 0.000 2.042 87 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 87 L C 2.626 179.517 176.870 0.035 0.000 1.076 87 L CA 1.616 56.475 54.840 0.031 0.000 0.749 87 L CB -1.241 40.840 42.059 0.037 0.000 0.893 87 L HN 0.356 nan 8.230 nan 0.000 0.432 88 G N -0.549 108.271 108.800 0.034 0.000 2.470 88 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.220 88 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.220 88 G C 1.321 176.238 174.900 0.028 0.000 1.121 88 G CA 0.687 45.807 45.100 0.033 0.000 0.766 88 G HN 0.510 nan 8.290 nan 0.000 0.553 89 G N -0.124 108.691 108.800 0.025 0.000 3.434 89 G HA2 0.337 4.296 3.960 -0.001 0.000 0.258 89 G HA3 0.337 4.296 3.960 -0.001 0.000 0.258 89 G C 1.016 175.930 174.900 0.023 0.000 1.128 89 G CA -0.371 44.742 45.100 0.022 0.000 0.792 89 G HN 0.375 nan 8.290 nan 0.000 0.539 90 L N 0.446 121.685 121.223 0.028 0.000 2.628 90 L HA 0.245 4.584 4.340 -0.001 0.000 0.229 90 L C 1.783 178.671 176.870 0.031 0.000 1.137 90 L CA 0.184 55.042 54.840 0.030 0.000 0.909 90 L CB 0.142 42.222 42.059 0.036 0.000 1.137 90 L HN 0.271 nan 8.230 nan 0.000 0.470 91 G N 1.010 109.827 108.800 0.028 0.000 2.341 91 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.292 91 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.292 91 G C 0.628 175.546 174.900 0.031 0.000 1.021 91 G CA 0.237 45.353 45.100 0.027 0.000 0.905 91 G HN 0.416 nan 8.290 nan 0.000 0.508 92 L N -0.897 120.348 121.223 0.037 0.000 2.612 92 L HA 0.292 4.631 4.340 -0.001 0.000 0.230 92 L C 2.219 179.112 176.870 0.039 0.000 1.140 92 L CA 0.401 55.267 54.840 0.043 0.000 0.896 92 L CB -0.417 41.675 42.059 0.054 0.000 1.065 92 L HN 0.763 nan 8.230 nan 0.000 0.447 93 R N 0.643 121.162 120.500 0.032 0.000 3.301 93 R HA -0.200 4.140 4.340 -0.001 0.000 0.249 93 R C 0.140 176.459 176.300 0.032 0.000 0.964 93 R CA 1.088 57.205 56.100 0.028 0.000 0.653 93 R CB -3.385 26.930 30.300 0.024 0.000 1.043 93 R HN 0.385 nan 8.270 nan 0.000 0.454 94 L N -0.393 120.853 121.223 0.038 0.000 2.499 94 L HA 0.369 4.709 4.340 -0.001 0.000 0.281 94 L C 2.178 179.071 176.870 0.038 0.000 1.234 94 L CA 1.404 56.271 54.840 0.045 0.000 0.839 94 L CB 0.555 42.645 42.059 0.051 0.000 1.104 94 L HN 1.007 nan 8.230 nan 0.000 0.500 95 G N 1.415 110.241 108.800 0.043 0.000 2.220 95 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.269 95 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.269 95 G C 0.595 175.509 174.900 0.023 0.000 0.977 95 G CA 0.157 45.278 45.100 0.035 0.000 0.634 95 G HN 1.063 nan 8.290 nan 0.000 0.539 96 G N -0.755 108.058 108.800 0.022 0.000 2.616 96 G HA2 0.504 4.464 3.960 -0.001 0.000 0.268 96 G HA3 0.504 4.464 3.960 -0.001 0.000 0.268 96 G C 1.076 175.986 174.900 0.017 0.000 1.213 96 G CA 0.887 45.996 45.100 0.015 0.000 0.926 96 G HN 0.487 nan 8.290 nan 0.000 0.523 97 S N -0.559 115.147 115.700 0.011 0.000 2.388 97 S HA 0.043 4.512 4.470 -0.001 0.000 0.223 97 S C 1.783 176.392 174.600 0.015 0.000 1.034 97 S CA 1.041 59.248 58.200 0.012 0.000 0.963 97 S CB -0.284 62.919 63.200 0.005 0.000 0.827 97 S HN 0.876 nan 8.310 nan 0.000 0.481 98 D N 0.657 121.065 120.400 0.013 0.000 2.662 98 D HA 0.404 5.044 4.640 -0.001 0.000 0.228 98 D C -0.356 175.957 176.300 0.021 0.000 1.093 98 D CA 0.048 54.057 54.000 0.015 0.000 1.075 98 D CB -0.766 40.041 40.800 0.012 0.000 1.122 98 D HN 0.380 nan 8.370 nan 0.000 0.475 99 C N 0.331 119.646 119.300 0.025 0.000 2.817 99 C HA 0.731 5.191 4.460 -0.001 0.000 0.385 99 C C 1.459 176.473 174.990 0.040 0.000 1.050 99 C CA 0.286 59.324 59.018 0.034 0.000 1.245 99 C CB 0.561 28.323 27.740 0.037 0.000 1.706 99 C HN 0.715 nan 8.230 nan 0.000 0.488 100 R N 2.967 123.492 120.500 0.042 0.000 2.127 100 R HA 0.337 4.676 4.340 -0.001 0.000 0.217 100 R C 0.669 177.009 176.300 0.066 0.000 1.074 100 R CA 1.633 57.761 56.100 0.046 0.000 0.991 100 R CB -0.589 29.733 30.300 0.036 0.000 0.895 100 R HN 0.742 nan 8.270 nan 0.000 0.450 101 V N 2.188 122.148 119.914 0.078 0.000 2.583 101 V HA 0.233 4.353 4.120 -0.001 0.000 0.287 101 V C -0.221 175.935 176.094 0.104 0.000 1.051 101 V CA -0.458 61.906 62.300 0.106 0.000 1.010 101 V CB 1.660 33.552 31.823 0.114 0.000 0.988 101 V HN 0.433 nan 8.190 nan 0.000 0.478 102 K N 4.694 125.170 120.400 0.126 0.000 2.159 102 K HA 0.612 4.932 4.320 -0.001 0.000 0.266 102 K C -0.624 176.054 176.600 0.130 0.000 0.975 102 K CA -0.569 55.791 56.287 0.123 0.000 0.865 102 K CB 1.936 34.517 32.500 0.135 0.000 1.087 102 K HN 0.542 nan 8.250 nan 0.000 0.446 103 I N 1.822 122.463 120.570 0.119 0.000 2.509 103 I HA 0.445 4.615 4.170 -0.001 0.000 0.293 103 I C -1.375 174.822 176.117 0.132 0.000 1.020 103 I CA -0.821 60.550 61.300 0.117 0.000 1.088 103 I CB 1.921 39.980 38.000 0.099 0.000 1.267 103 I HN 0.614 nan 8.210 nan 0.000 0.430 104 D N 4.698 125.189 120.400 0.151 0.000 2.505 104 D HA 0.612 5.252 4.640 -0.001 0.000 0.249 104 D C -0.546 175.864 176.300 0.182 0.000 1.082 104 D CA -0.175 53.938 54.000 0.189 0.000 0.839 104 D CB 2.070 43.050 40.800 0.300 0.000 1.317 104 D HN 0.495 nan 8.370 nan 0.000 0.497 105 T N 0.418 115.090 114.554 0.198 0.000 2.778 105 T HA 0.707 5.056 4.350 -0.001 0.000 0.293 105 T C -1.521 173.269 174.700 0.150 0.000 1.144 105 T CA -0.688 61.509 62.100 0.163 0.000 1.010 105 T CB 1.234 70.212 68.868 0.184 0.000 1.325 105 T HN 0.295 nan 8.240 nan 0.000 0.515 106 K N 0.343 120.767 120.400 0.041 0.000 2.512 106 K HA 0.800 5.120 4.320 -0.001 0.000 0.263 106 K C -1.522 175.083 176.600 0.007 0.000 0.966 106 K CA -1.184 55.028 56.287 -0.126 0.000 0.851 106 K CB 2.249 34.540 32.500 -0.348 0.000 1.395 106 K HN 0.629 nan 8.250 nan 0.000 0.440 107 A N 2.246 124.991 122.820 -0.125 0.000 2.355 107 A HA 0.734 5.053 4.320 -0.001 0.000 0.317 107 A C -0.351 177.224 177.584 -0.016 0.000 1.094 107 A CA -0.897 51.119 52.037 -0.035 0.000 0.764 107 A CB 0.412 19.407 19.000 -0.008 0.000 1.230 107 A HN 0.771 nan 8.150 nan 0.000 0.448 108 I N 0.122 120.699 120.570 0.012 0.000 2.750 108 I HA 0.721 4.891 4.170 -0.001 0.000 0.308 108 I C -2.411 173.667 176.117 -0.066 0.000 1.016 108 I CA -2.787 58.486 61.300 -0.044 0.000 1.098 108 I CB 2.755 40.685 38.000 -0.116 0.000 1.279 108 I HN 0.329 nan 8.210 nan 0.000 0.454 109 P HA 0.373 nan 4.420 nan 0.000 0.257 109 P C -0.516 176.666 177.300 -0.197 0.000 1.737 109 P CA -0.012 63.012 63.100 -0.126 0.000 1.130 109 P CB 0.318 31.936 31.700 -0.137 0.000 1.572 110 L N -0.457 120.584 121.223 -0.302 0.000 2.365 110 L HA 0.476 4.815 4.340 -0.001 0.000 0.267 110 L C 0.885 177.453 176.870 -0.502 0.000 1.033 110 L CA -0.825 53.617 54.840 -0.663 0.000 0.802 110 L CB 0.192 41.447 42.059 -1.339 0.000 1.267 110 L HN 0.027 nan 8.230 nan 0.000 0.457 111 F N -0.627 119.339 119.950 0.027 0.000 2.183 111 F HA -0.300 4.227 4.527 -0.000 0.000 0.318 111 F C 1.627 177.437 175.800 0.018 0.000 0.130 111 F CA 0.719 58.737 58.000 0.031 0.000 0.912 111 F CB -1.594 37.440 39.000 0.056 0.000 4.135 111 F HN 0.614 nan 8.300 nan 0.000 0.137 112 G N 0.730 109.671 108.800 0.236 0.000 2.501 112 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.220 112 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.220 112 G C 0.325 175.266 174.900 0.068 0.000 1.114 112 G CA 0.940 46.104 45.100 0.106 0.000 0.757 112 G HN 0.491 nan 8.290 nan 0.000 0.559 113 N N 0.364 119.122 118.700 0.098 0.000 2.515 113 N HA 0.379 5.119 4.740 -0.001 0.000 0.279 113 N C -0.019 175.491 175.510 -0.000 0.000 1.164 113 N CA 0.163 53.242 53.050 0.048 0.000 0.982 113 N CB 1.676 40.210 38.487 0.079 0.000 1.170 113 N HN 0.297 nan 8.380 nan 0.000 0.474 114 S N -0.274 115.421 115.700 -0.008 0.000 2.745 114 S HA 0.505 4.975 4.470 -0.001 0.000 0.306 114 S C 0.303 174.890 174.600 -0.022 0.000 1.137 114 S CA -0.834 57.354 58.200 -0.020 0.000 0.900 114 S CB 0.958 64.155 63.200 -0.005 0.000 1.176 114 S HN 0.431 nan 8.310 nan 0.000 0.520 115 L N 0.249 121.458 121.223 -0.024 0.000 2.741 115 L HA 0.329 4.668 4.340 -0.001 0.000 0.237 115 L C 0.419 177.288 176.870 -0.002 0.000 1.178 115 L CA -0.195 54.636 54.840 -0.015 0.000 0.973 115 L CB -0.311 41.735 42.059 -0.023 0.000 1.255 115 L HN 0.547 nan 8.230 nan 0.000 0.498 116 K N 0.820 121.223 120.400 0.005 0.000 2.276 116 K HA 0.071 4.391 4.320 -0.001 0.000 0.259 116 K C -1.412 175.196 176.600 0.013 0.000 1.001 116 K CA -1.430 54.863 56.287 0.010 0.000 0.927 116 K CB 0.550 33.061 32.500 0.019 0.000 0.969 116 K HN -0.237 nan 8.250 nan 0.000 0.490 117 P HA -0.216 nan 4.420 nan 0.000 0.215 117 P C 0.325 177.622 177.300 -0.006 0.000 1.163 117 P CA 1.454 64.547 63.100 -0.013 0.000 0.894 117 P CB 0.202 31.886 31.700 -0.026 0.000 0.791 118 D N -1.340 119.073 120.400 0.021 0.000 2.084 118 D HA -0.135 4.505 4.640 -0.001 0.000 0.194 118 D C 2.183 178.581 176.300 0.163 0.000 0.990 118 D CA 1.462 55.491 54.000 0.049 0.000 0.826 118 D CB -1.070 39.803 40.800 0.122 0.000 0.971 118 D HN 0.046 nan 8.370 nan 0.000 0.453 119 S N -0.391 115.419 115.700 0.185 0.000 2.368 119 S HA -0.106 4.364 4.470 -0.001 0.000 0.225 119 S C 2.058 176.717 174.600 0.097 0.000 1.030 119 S CA 0.606 58.919 58.200 0.189 0.000 0.999 119 S CB -0.442 62.800 63.200 0.071 0.000 0.844 119 S HN 0.234 nan 8.310 nan 0.000 0.459 120 L N 1.106 122.358 121.223 0.049 0.000 2.013 120 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 120 L C 2.851 179.730 176.870 0.014 0.000 1.073 120 L CA 1.974 56.841 54.840 0.046 0.000 0.753 120 L CB -0.373 41.721 42.059 0.059 0.000 0.890 120 L HN 0.375 nan 8.230 nan 0.000 0.432 121 R N -0.758 119.716 120.500 -0.044 0.000 2.070 121 R HA -0.214 4.125 4.340 -0.001 0.000 0.233 121 R C 2.351 178.577 176.300 -0.124 0.000 1.137 121 R CA 1.982 58.001 56.100 -0.136 0.000 0.945 121 R CB -0.560 29.598 30.300 -0.237 0.000 0.845 121 R HN 0.225 nan 8.270 nan 0.000 0.430 122 F N 1.294 121.197 119.950 -0.078 0.000 2.115 122 F HA -0.323 4.203 4.527 -0.001 0.000 0.300 122 F C 2.719 178.441 175.800 -0.131 0.000 1.092 122 F CA 1.894 59.848 58.000 -0.076 0.000 1.245 122 F CB -0.162 38.799 39.000 -0.064 0.000 0.995 122 F HN 0.238 nan 8.300 nan 0.000 0.481 123 Q N -0.653 119.098 119.800 -0.081 0.000 2.079 123 Q HA -0.189 4.151 4.340 -0.001 0.000 0.200 123 Q C 2.189 178.115 176.000 -0.123 0.000 0.974 123 Q CA 1.292 56.814 55.803 -0.468 0.000 0.840 123 Q CB -0.404 27.925 28.738 -0.681 0.000 0.898 123 Q HN 0.365 nan 8.270 nan 0.000 0.430 124 L N 1.350 122.535 121.223 -0.064 0.000 2.027 124 L HA -0.135 4.205 4.340 -0.001 0.000 0.206 124 L C 1.902 178.745 176.870 -0.045 0.000 1.074 124 L CA 1.821 56.601 54.840 -0.099 0.000 0.745 124 L CB -0.419 41.405 42.059 -0.392 0.000 0.898 124 L HN 0.128 nan 8.230 nan 0.000 0.433 125 E N -1.119 119.052 120.200 -0.049 0.000 2.118 125 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 125 E C 1.898 178.532 176.600 0.055 0.000 0.992 125 E CA 1.778 58.167 56.400 -0.019 0.000 0.804 125 E CB -0.178 29.492 29.700 -0.050 0.000 0.741 125 E HN 0.557 nan 8.360 nan 0.000 0.458 126 T N 0.441 115.071 114.554 0.127 0.000 2.812 126 T HA -0.090 4.260 4.350 -0.001 0.000 0.264 126 T C 2.140 176.953 174.700 0.188 0.000 1.042 126 T CA 1.148 63.367 62.100 0.198 0.000 1.140 126 T CB -0.122 68.960 68.868 0.357 0.000 0.870 126 T HN 0.053 nan 8.240 nan 0.000 0.445 127 S N 1.574 117.406 115.700 0.221 0.000 2.374 127 S HA -0.040 4.430 4.470 -0.001 0.000 0.227 127 S C 2.017 176.680 174.600 0.104 0.000 1.037 127 S CA 0.986 59.297 58.200 0.185 0.000 1.024 127 S CB -0.530 62.791 63.200 0.202 0.000 0.861 127 S HN 0.356 nan 8.310 nan 0.000 0.456 128 L N 1.400 122.664 121.223 0.068 0.000 1.994 128 L HA -0.161 4.179 4.340 -0.001 0.000 0.208 128 L C 3.075 179.970 176.870 0.041 0.000 1.071 128 L CA 1.768 56.632 54.840 0.039 0.000 0.745 128 L CB -0.941 41.123 42.059 0.007 0.000 0.892 128 L HN 0.390 nan 8.230 nan 0.000 0.431 129 K N 0.514 120.942 120.400 0.047 0.000 2.152 129 K HA -0.189 4.131 4.320 -0.001 0.000 0.206 129 K C 2.100 178.727 176.600 0.044 0.000 1.048 129 K CA 1.639 57.952 56.287 0.043 0.000 0.933 129 K CB -0.765 31.765 32.500 0.050 0.000 0.721 129 K HN 0.379 nan 8.250 nan 0.000 0.447 130 R N -0.500 120.034 120.500 0.056 0.000 2.062 130 R HA 0.169 4.508 4.340 -0.001 0.000 0.229 130 R C 2.403 178.728 176.300 0.042 0.000 1.128 130 R CA 1.270 57.398 56.100 0.046 0.000 0.960 130 R CB -0.365 29.965 30.300 0.050 0.000 0.855 130 R HN 0.355 nan 8.270 nan 0.000 0.432 131 L N 1.117 122.370 121.223 0.050 0.000 2.551 131 L HA -0.095 4.245 4.340 -0.001 0.000 0.228 131 L C 0.370 177.263 176.870 0.039 0.000 1.153 131 L CA 0.340 55.208 54.840 0.047 0.000 0.851 131 L CB -0.122 41.972 42.059 0.058 0.000 0.959 131 L HN 0.127 nan 8.230 nan 0.000 0.451 132 Q N -0.910 118.910 119.800 0.034 0.000 2.463 132 Q HA -0.201 4.139 4.340 -0.001 0.000 0.299 132 Q C -0.135 175.879 176.000 0.024 0.000 1.353 132 Q CA 0.837 56.656 55.803 0.026 0.000 0.828 132 Q CB -2.962 25.790 28.738 0.024 0.000 1.157 132 Q HN 0.764 nan 8.270 nan 0.000 0.436 133 C N -3.217 116.097 119.300 0.024 0.000 3.090 133 C HA 0.892 5.351 4.460 -0.001 0.000 0.305 133 C C -1.382 173.614 174.990 0.010 0.000 1.292 133 C CA -1.191 57.839 59.018 0.020 0.000 1.482 133 C CB 2.122 29.880 27.740 0.030 0.000 1.897 133 C HN 0.338 nan 8.230 nan 0.000 0.469 134 P HA 0.112 nan 4.420 nan 0.000 0.230 134 P C -0.051 177.237 177.300 -0.020 0.000 1.168 134 P CA 0.917 64.008 63.100 -0.015 0.000 0.793 134 P CB 0.238 31.926 31.700 -0.020 0.000 0.851 135 R N -0.716 119.783 120.500 -0.001 0.000 2.663 135 R HA 0.526 4.866 4.340 -0.001 0.000 0.267 135 R C -1.178 175.151 176.300 0.048 0.000 1.038 135 R CA -0.953 55.153 56.100 0.010 0.000 0.886 135 R CB 1.369 31.664 30.300 -0.008 0.000 1.249 135 R HN -0.181 nan 8.270 nan 0.000 0.463 136 V N -0.665 119.298 119.914 0.082 0.000 2.716 136 V HA 0.391 4.511 4.120 -0.001 0.000 0.304 136 V C 0.185 176.366 176.094 0.145 0.000 1.053 136 V CA -0.491 61.876 62.300 0.112 0.000 0.984 136 V CB 1.846 33.744 31.823 0.125 0.000 1.021 136 V HN 0.914 nan 8.190 nan 0.000 0.467 137 D N 0.814 121.291 120.400 0.127 0.000 2.249 137 D HA 0.146 4.786 4.640 -0.001 0.000 0.205 137 D C 0.013 176.386 176.300 0.121 0.000 0.962 137 D CA 1.141 55.215 54.000 0.123 0.000 0.860 137 D CB 0.870 41.735 40.800 0.108 0.000 0.955 137 D HN 0.401 nan 8.370 nan 0.000 0.505 138 L N 0.058 121.335 121.223 0.089 0.000 2.464 138 L HA 0.415 4.754 4.340 -0.001 0.000 0.266 138 L C -2.010 174.820 176.870 -0.067 0.000 0.965 138 L CA -0.889 53.922 54.840 -0.048 0.000 0.833 138 L CB 2.328 44.292 42.059 -0.158 0.000 1.296 138 L HN -0.257 nan 8.230 nan 0.000 0.405 139 F N 5.007 124.679 119.950 -0.463 0.000 2.500 139 F HA 0.570 5.097 4.527 -0.000 0.000 0.349 139 F C -1.499 173.970 175.800 -0.552 0.000 1.127 139 F CA -0.640 57.047 58.000 -0.523 0.000 0.998 139 F CB 0.796 39.252 39.000 -0.907 0.000 1.237 139 F HN 0.416 nan 8.300 nan 0.000 0.439 140 Y N 5.104 124.951 120.300 -0.755 0.000 2.320 140 Y HA 0.467 5.016 4.550 -0.001 0.000 0.324 140 Y C 0.071 175.449 175.900 -0.870 0.000 1.190 140 Y CA -0.771 56.912 58.100 -0.694 0.000 1.215 140 Y CB 1.111 39.274 38.460 -0.496 0.000 1.221 140 Y HN 0.343 nan 8.280 nan 0.000 0.486 141 L N 3.407 124.386 121.223 -0.407 0.000 2.295 141 L HA 0.154 4.493 4.340 -0.001 0.000 0.288 141 L C 1.174 178.026 176.870 -0.030 0.000 1.079 141 L CA -0.059 54.644 54.840 -0.229 0.000 0.830 141 L CB 0.264 42.249 42.059 -0.123 0.000 1.200 141 L HN 0.875 nan 8.230 nan 0.000 0.438 142 H N 3.741 122.711 119.070 -0.167 0.000 2.352 142 H HA 0.025 4.581 4.556 -0.001 0.000 0.299 142 H C 0.274 175.510 175.328 -0.154 0.000 1.097 142 H CA 1.307 57.240 56.048 -0.192 0.000 1.311 142 H CB 0.380 30.019 29.762 -0.205 0.000 1.377 142 H HN 0.497 nan 8.280 nan 0.000 0.504 143 M N -1.234 118.378 119.600 0.020 0.000 2.603 143 M HA 0.289 4.768 4.480 -0.001 0.000 0.275 143 M C -2.625 173.412 176.300 -0.438 0.000 1.226 143 M CA -2.073 53.104 55.300 -0.205 0.000 0.870 143 M CB 2.830 35.290 32.600 -0.232 0.000 1.716 143 M HN -0.203 nan 8.290 nan 0.000 0.482 144 P HA 0.042 nan 4.420 nan 0.000 0.268 144 P C -1.185 175.738 177.300 -0.628 0.000 1.205 144 P CA 0.186 62.677 63.100 -1.015 0.000 0.771 144 P CB 0.346 31.309 31.700 -1.227 0.000 0.858 145 D N 1.682 121.842 120.400 -0.401 0.000 2.493 145 D HA 0.052 4.691 4.640 -0.001 0.000 0.235 145 D C 0.726 176.910 176.300 -0.193 0.000 1.117 145 D CA -0.279 53.573 54.000 -0.247 0.000 0.930 145 D CB -0.213 40.520 40.800 -0.113 0.000 1.010 145 D HN 0.329 nan 8.370 nan 0.000 0.514 146 H N 0.968 119.998 119.070 -0.065 0.000 2.560 146 H HA -0.059 4.496 4.556 -0.001 0.000 0.283 146 H C 1.524 176.848 175.328 -0.008 0.000 1.028 146 H CA 1.034 57.063 56.048 -0.031 0.000 1.221 146 H CB 0.141 29.886 29.762 -0.028 0.000 1.363 146 H HN 0.362 nan 8.280 nan 0.000 0.594 147 S N -0.781 114.961 115.700 0.069 0.000 2.540 147 S HA 0.089 4.559 4.470 -0.001 0.000 0.218 147 S C 0.633 175.254 174.600 0.034 0.000 0.977 147 S CA -0.420 57.809 58.200 0.049 0.000 0.918 147 S CB 0.413 63.630 63.200 0.027 0.000 0.806 147 S HN 0.029 nan 8.310 nan 0.000 0.496 148 T N 4.357 118.928 114.554 0.027 0.000 2.840 148 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 148 T C -3.065 171.658 174.700 0.039 0.000 0.991 148 T CA -1.302 60.813 62.100 0.025 0.000 0.964 148 T CB 1.651 70.524 68.868 0.009 0.000 0.954 148 T HN 0.006 nan 8.240 nan 0.000 0.438 149 P HA 0.040 nan 4.420 nan 0.000 0.262 149 P C 1.094 178.431 177.300 0.062 0.000 1.182 149 P CA -0.134 63.005 63.100 0.065 0.000 0.761 149 P CB 0.622 32.361 31.700 0.065 0.000 0.795 150 V N 3.642 123.602 119.914 0.076 0.000 2.594 150 V HA -0.232 3.888 4.120 -0.001 0.000 0.253 150 V C 1.950 178.090 176.094 0.077 0.000 1.069 150 V CA 1.842 64.185 62.300 0.071 0.000 1.082 150 V CB -0.714 31.158 31.823 0.082 0.000 0.680 150 V HN 0.565 nan 8.190 nan 0.000 0.469 151 E N -0.258 120.011 120.200 0.115 0.000 2.049 151 E HA -0.298 4.051 4.350 -0.001 0.000 0.198 151 E C 2.167 178.801 176.600 0.057 0.000 1.007 151 E CA 2.036 58.542 56.400 0.177 0.000 0.809 151 E CB -0.153 29.666 29.700 0.198 0.000 0.749 151 E HN 0.731 nan 8.360 nan 0.000 0.450 152 E N -0.286 119.932 120.200 0.030 0.000 2.058 152 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 152 E C 2.175 178.726 176.600 -0.081 0.000 0.997 152 E CA 1.701 58.087 56.400 -0.023 0.000 0.801 152 E CB -0.105 29.598 29.700 0.004 0.000 0.746 152 E HN 0.227 nan 8.360 nan 0.000 0.450 153 T N 1.624 116.147 114.554 -0.051 0.000 2.674 153 T HA -0.146 4.203 4.350 -0.001 0.000 0.265 153 T C 2.024 176.653 174.700 -0.118 0.000 1.039 153 T CA 0.961 63.027 62.100 -0.058 0.000 1.150 153 T CB -0.273 68.581 68.868 -0.023 0.000 0.864 153 T HN 0.076 nan 8.240 nan 0.000 0.427 154 L N 0.445 121.576 121.223 -0.153 0.000 2.017 154 L HA -0.071 4.269 4.340 -0.001 0.000 0.208 154 L C 2.885 179.390 176.870 -0.608 0.000 1.073 154 L CA 1.359 56.064 54.840 -0.225 0.000 0.745 154 L CB -0.530 41.516 42.059 -0.022 0.000 0.894 154 L HN 0.157 nan 8.230 nan 0.000 0.432 155 R N 0.376 120.255 120.500 -1.035 0.000 2.103 155 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 155 R C 2.284 178.294 176.300 -0.484 0.000 1.142 155 R CA 1.698 57.093 56.100 -1.175 0.000 0.960 155 R CB -0.272 29.588 30.300 -0.733 0.000 0.858 155 R HN 0.375 nan 8.270 nan 0.000 0.439 156 A N 0.086 122.741 122.820 -0.275 0.000 1.930 156 A HA -0.153 4.166 4.320 -0.001 0.000 0.217 156 A C 2.461 180.021 177.584 -0.040 0.000 1.175 156 A CA 1.470 53.434 52.037 -0.123 0.000 0.627 156 A CB -0.774 18.182 19.000 -0.073 0.000 0.815 156 A HN 0.596 nan 8.150 nan 0.000 0.443 157 C N -1.763 117.533 119.300 -0.006 0.000 2.429 157 C HA -0.074 4.385 4.460 -0.001 0.000 0.277 157 C C 2.602 177.737 174.990 0.242 0.000 1.262 157 C CA 1.266 60.400 59.018 0.194 0.000 1.733 157 C CB -1.476 26.368 27.740 0.173 0.000 2.010 157 C HN 0.822 nan 8.230 nan 0.000 0.483 158 H N 0.736 119.765 119.070 -0.068 0.000 2.290 158 H HA -0.173 4.383 4.556 -0.000 0.000 0.298 158 H C 2.281 177.586 175.328 -0.038 0.000 1.087 158 H CA 2.271 58.283 56.048 -0.060 0.000 1.291 158 H CB -0.438 29.161 29.762 -0.272 0.000 1.369 158 H HN 0.482 nan 8.280 nan 0.000 0.492 159 Q N -0.343 119.397 119.800 -0.100 0.000 2.181 159 Q HA -0.130 4.209 4.340 -0.001 0.000 0.205 159 Q C 2.280 178.188 176.000 -0.152 0.000 0.980 159 Q CA 1.535 57.254 55.803 -0.139 0.000 0.862 159 Q CB -0.033 28.652 28.738 -0.088 0.000 0.905 159 Q HN 0.529 nan 8.270 nan 0.000 0.429 160 L N -1.124 120.050 121.223 -0.082 0.000 2.156 160 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 160 L C 2.341 179.055 176.870 -0.260 0.000 1.095 160 L CA 1.112 55.902 54.840 -0.083 0.000 0.770 160 L CB -0.365 41.737 42.059 0.071 0.000 0.914 160 L HN 0.345 nan 8.230 nan 0.000 0.439 161 H N -0.174 118.589 119.070 -0.512 0.000 2.357 161 H HA -0.135 4.421 4.556 -0.000 0.000 0.301 161 H C 2.279 177.288 175.328 -0.531 0.000 1.082 161 H CA 1.358 56.878 56.048 -0.880 0.000 1.342 161 H CB 0.202 29.476 29.762 -0.814 0.000 1.389 161 H HN 0.159 nan 8.280 nan 0.000 0.511 162 Q N 0.483 119.979 119.800 -0.506 0.000 2.181 162 Q HA -0.163 4.177 4.340 -0.001 0.000 0.205 162 Q C 1.590 177.378 176.000 -0.352 0.000 0.980 162 Q CA 1.653 57.194 55.803 -0.438 0.000 0.862 162 Q CB -0.061 28.470 28.738 -0.346 0.000 0.905 162 Q HN 0.740 nan 8.270 nan 0.000 0.429 163 E N -0.789 119.222 120.200 -0.314 0.000 2.489 163 E HA 0.134 4.483 4.350 -0.001 0.000 0.193 163 E C 0.650 177.096 176.600 -0.257 0.000 1.057 163 E CA 0.277 56.534 56.400 -0.238 0.000 0.866 163 E CB 0.243 29.833 29.700 -0.183 0.000 0.916 163 E HN 0.467 nan 8.360 nan 0.000 0.500 164 G N 2.149 110.727 108.800 -0.370 0.000 2.176 164 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.252 164 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.252 164 G C 0.855 175.611 174.900 -0.240 0.000 1.024 164 G CA 0.393 45.289 45.100 -0.340 0.000 0.755 164 G HN 0.141 nan 8.290 nan 0.000 0.507 165 K N -1.035 119.221 120.400 -0.241 0.000 2.366 165 K HA 0.229 4.549 4.320 -0.001 0.000 0.198 165 K C 0.840 177.449 176.600 0.015 0.000 1.044 165 K CA 1.306 57.525 56.287 -0.113 0.000 0.973 165 K CB 0.098 32.537 32.500 -0.102 0.000 0.767 165 K HN 0.933 nan 8.250 nan 0.000 0.475 166 F N -4.400 115.493 119.950 -0.096 0.000 2.686 166 F HA 0.308 4.834 4.527 -0.001 0.000 0.311 166 F C 0.545 176.406 175.800 0.101 0.000 1.128 166 F CA -1.218 56.773 58.000 -0.016 0.000 0.946 166 F CB 0.603 39.587 39.000 -0.027 0.000 1.336 166 F HN -0.381 nan 8.300 nan 0.000 0.457 167 V N -0.166 119.927 119.914 0.299 0.000 2.403 167 V HA 0.171 4.291 4.120 -0.001 0.000 0.239 167 V C 0.337 176.610 176.094 0.297 0.000 1.041 167 V CA 0.967 63.399 62.300 0.219 0.000 1.051 167 V CB -0.245 31.664 31.823 0.144 0.000 0.704 167 V HN 0.768 nan 8.190 nan 0.000 0.472 168 E N 0.025 120.425 120.200 0.334 0.000 2.212 168 E HA 0.482 4.832 4.350 -0.001 0.000 0.268 168 E C -1.466 175.221 176.600 0.144 0.000 0.902 168 E CA -0.752 55.758 56.400 0.183 0.000 0.779 168 E CB 2.509 32.224 29.700 0.024 0.000 1.172 168 E HN 0.115 nan 8.360 nan 0.000 0.409 169 L N 1.677 122.930 121.223 0.051 0.000 2.334 169 L HA 0.653 4.992 4.340 -0.001 0.000 0.277 169 L C -0.172 176.500 176.870 -0.329 0.000 1.075 169 L CA 0.189 54.929 54.840 -0.166 0.000 0.804 169 L CB 1.403 43.444 42.059 -0.030 0.000 1.174 169 L HN 0.573 nan 8.230 nan 0.000 0.438 170 G N 4.560 113.053 108.800 -0.512 0.000 2.619 170 G HA2 0.667 4.627 3.960 -0.001 0.000 0.296 170 G HA3 0.667 4.627 3.960 -0.001 0.000 0.296 170 G C -1.810 172.896 174.900 -0.323 0.000 1.334 170 G CA -0.702 44.062 45.100 -0.559 0.000 0.934 170 G HN 0.648 nan 8.290 nan 0.000 0.476 171 L N 0.239 121.351 121.223 -0.185 0.000 2.354 171 L HA 0.815 5.155 4.340 -0.001 0.000 0.264 171 L C -0.122 176.550 176.870 -0.330 0.000 1.008 171 L CA -0.997 53.693 54.840 -0.250 0.000 0.819 171 L CB 2.436 44.281 42.059 -0.358 0.000 1.339 171 L HN 0.577 nan 8.230 nan 0.000 0.420 172 S N 1.045 116.609 115.700 -0.226 0.000 2.546 172 S HA 0.392 4.862 4.470 -0.001 0.000 0.272 172 S C -0.292 174.303 174.600 -0.010 0.000 1.140 172 S CA -0.536 57.442 58.200 -0.369 0.000 0.920 172 S CB 0.942 63.912 63.200 -0.384 0.000 1.083 172 S HN 0.795 nan 8.310 nan 0.000 0.476 173 N N 1.071 119.826 118.700 0.093 0.000 2.753 173 N HA -0.179 4.560 4.740 -0.001 0.000 0.251 173 N C -1.012 174.647 175.510 0.247 0.000 1.097 173 N CA 1.107 54.327 53.050 0.283 0.000 0.786 173 N CB -1.707 36.853 38.487 0.122 0.000 1.137 173 N HN 0.673 nan 8.380 nan 0.000 0.566 174 Y N 0.711 121.159 120.300 0.245 0.000 2.301 174 Y HA 0.480 5.029 4.550 -0.001 0.000 0.325 174 Y C 1.229 177.264 175.900 0.226 0.000 1.203 174 Y CA -0.261 57.930 58.100 0.152 0.000 1.255 174 Y CB 0.872 39.377 38.460 0.075 0.000 1.232 174 Y HN 0.146 nan 8.280 nan 0.000 0.501 175 A N 1.820 124.603 122.820 -0.061 0.000 2.407 175 A HA 0.434 4.754 4.320 -0.001 0.000 0.248 175 A C 1.349 178.863 177.584 -0.117 0.000 1.082 175 A CA 0.129 51.948 52.037 -0.363 0.000 0.785 175 A CB -0.046 18.357 19.000 -0.995 0.000 1.020 175 A HN 1.047 nan 8.150 nan 0.000 0.489 176 A N 2.153 125.051 122.820 0.129 0.000 1.903 176 A HA -0.212 4.108 4.320 -0.001 0.000 0.219 176 A C 1.915 179.547 177.584 0.080 0.000 1.191 176 A CA 2.174 54.285 52.037 0.124 0.000 0.638 176 A CB -1.041 18.072 19.000 0.189 0.000 0.823 176 A HN 1.312 nan 8.150 nan 0.000 0.451 177 W N 0.023 121.338 121.300 0.025 0.000 2.402 177 W HA -0.074 4.586 4.660 0.000 0.000 0.286 177 W C 1.274 177.807 176.519 0.022 0.000 1.221 177 W CA 1.051 58.404 57.345 0.013 0.000 1.257 177 W CB -0.910 28.543 29.460 -0.011 0.000 1.120 177 W HN 0.496 nan 8.180 nan 0.000 0.551 178 E N 1.167 120.997 120.200 -0.616 0.000 2.106 178 E HA -0.143 4.206 4.350 -0.001 0.000 0.192 178 E C 2.408 178.907 176.600 -0.169 0.000 0.984 178 E CA 1.613 57.737 56.400 -0.459 0.000 0.806 178 E CB -0.201 29.209 29.700 -0.482 0.000 0.750 178 E HN 0.100 nan 8.360 nan 0.000 0.458 179 V N 1.564 121.401 119.914 -0.128 0.000 2.295 179 V HA -0.266 3.854 4.120 -0.001 0.000 0.246 179 V C 2.404 178.313 176.094 -0.309 0.000 1.049 179 V CA 1.809 64.010 62.300 -0.166 0.000 1.024 179 V CB -0.806 30.977 31.823 -0.067 0.000 0.648 179 V HN 0.300 nan 8.190 nan 0.000 0.447 180 A N -0.219 122.455 122.820 -0.244 0.000 1.908 180 A HA -0.313 4.006 4.320 -0.001 0.000 0.218 180 A C 2.296 179.739 177.584 -0.235 0.000 1.181 180 A CA 2.228 54.056 52.037 -0.350 0.000 0.627 180 A CB -0.565 18.476 19.000 0.068 0.000 0.818 180 A HN 0.650 nan 8.150 nan 0.000 0.445 181 E N -0.249 119.914 120.200 -0.061 0.000 2.038 181 E HA -0.193 4.157 4.350 -0.001 0.000 0.195 181 E C 1.913 178.473 176.600 -0.065 0.000 1.000 181 E CA 1.448 57.847 56.400 -0.002 0.000 0.803 181 E CB -0.253 29.495 29.700 0.080 0.000 0.750 181 E HN 0.656 nan 8.360 nan 0.000 0.448 182 I N 0.619 121.116 120.570 -0.121 0.000 2.163 182 I HA -0.376 3.794 4.170 -0.001 0.000 0.243 182 I C 2.626 178.668 176.117 -0.125 0.000 1.085 182 I CA 1.062 62.295 61.300 -0.111 0.000 1.347 182 I CB -0.284 37.604 38.000 -0.186 0.000 1.044 182 I HN 0.376 nan 8.210 nan 0.000 0.408 183 C N 0.079 119.220 119.300 -0.265 0.000 2.429 183 C HA -0.145 4.315 4.460 -0.001 0.000 0.277 183 C C 2.981 177.912 174.990 -0.099 0.000 1.262 183 C CA 1.444 60.312 59.018 -0.250 0.000 1.733 183 C CB -1.251 26.129 27.740 -0.600 0.000 2.010 183 C HN 0.521 nan 8.230 nan 0.000 0.483 184 T N 1.462 115.963 114.554 -0.089 0.000 2.821 184 T HA -0.080 4.270 4.350 -0.001 0.000 0.267 184 T C 1.718 176.405 174.700 -0.023 0.000 1.046 184 T CA 1.082 63.201 62.100 0.031 0.000 1.139 184 T CB -0.266 68.648 68.868 0.077 0.000 0.871 184 T HN 0.468 nan 8.240 nan 0.000 0.454 185 L N 0.353 121.553 121.223 -0.039 0.000 2.093 185 L HA -0.100 4.240 4.340 -0.001 0.000 0.208 185 L C 2.779 179.545 176.870 -0.173 0.000 1.085 185 L CA 0.883 55.678 54.840 -0.075 0.000 0.755 185 L CB -0.541 41.530 42.059 0.020 0.000 0.904 185 L HN 0.393 nan 8.230 nan 0.000 0.435 186 C N -0.462 118.801 119.300 -0.062 0.000 2.453 186 C HA -0.121 4.338 4.460 -0.001 0.000 0.277 186 C C 2.754 177.654 174.990 -0.150 0.000 1.262 186 C CA 0.347 59.333 59.018 -0.054 0.000 1.718 186 C CB -0.607 27.178 27.740 0.076 0.000 2.031 186 C HN 0.418 nan 8.230 nan 0.000 0.480 187 K N 1.547 121.898 120.400 -0.081 0.000 2.001 187 K HA -0.205 4.115 4.320 -0.001 0.000 0.214 187 K C 2.242 178.757 176.600 -0.142 0.000 1.050 187 K CA 2.233 58.478 56.287 -0.070 0.000 0.934 187 K CB -0.434 32.063 32.500 -0.004 0.000 0.718 187 K HN 0.645 nan 8.250 nan 0.000 0.443 188 S N 0.572 116.172 115.700 -0.168 0.000 2.453 188 S HA -0.023 4.447 4.470 -0.001 0.000 0.231 188 S C 1.337 175.741 174.600 -0.327 0.000 1.005 188 S CA 0.822 58.907 58.200 -0.193 0.000 0.949 188 S CB -0.018 63.097 63.200 -0.143 0.000 0.774 188 S HN 0.195 nan 8.310 nan 0.000 0.510 189 N N 1.171 119.533 118.700 -0.563 0.000 2.236 189 N HA 0.226 4.965 4.740 -0.001 0.000 0.196 189 N C 1.060 176.023 175.510 -0.912 0.000 1.114 189 N CA 0.667 53.152 53.050 -0.940 0.000 0.859 189 N CB 0.383 37.703 38.487 -1.946 0.000 0.982 189 N HN 0.624 nan 8.380 nan 0.000 0.493 190 G N 0.587 109.075 108.800 -0.520 0.000 2.249 190 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.273 190 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.273 190 G C -0.352 174.380 174.900 -0.280 0.000 1.036 190 G CA 0.015 44.937 45.100 -0.297 0.000 0.824 190 G HN 0.190 nan 8.290 nan 0.000 0.504 191 W N -0.871 120.248 121.300 -0.301 0.000 2.332 191 W HA 0.671 5.331 4.660 -0.000 0.000 0.351 191 W C 0.977 177.435 176.519 -0.102 0.000 1.195 191 W CA -2.597 54.497 57.345 -0.419 0.000 1.334 191 W CB 0.248 29.544 29.460 -0.273 0.000 1.206 191 W HN 0.196 nan 8.180 nan 0.000 0.637 192 I N 2.473 123.238 120.570 0.325 0.000 2.752 192 I HA -0.081 4.089 4.170 -0.001 0.000 0.289 192 I C -0.293 175.882 176.117 0.097 0.000 1.197 192 I CA -0.098 61.278 61.300 0.128 0.000 1.432 192 I CB 0.245 38.209 38.000 -0.060 0.000 1.359 192 I HN 0.045 nan 8.210 nan 0.000 0.571 193 L N 10.075 131.321 121.223 0.038 0.000 2.375 193 L HA 0.436 4.775 4.340 -0.001 0.000 0.271 193 L C -1.972 174.886 176.870 -0.020 0.000 1.107 193 L CA -1.412 53.437 54.840 0.015 0.000 0.806 193 L CB 0.252 42.321 42.059 0.015 0.000 1.146 193 L HN 0.504 nan 8.230 nan 0.000 0.447 194 P HA 0.136 nan 4.420 nan 0.000 0.271 194 P C -0.081 177.174 177.300 -0.075 0.000 1.216 194 P CA -0.212 62.828 63.100 -0.099 0.000 0.776 194 P CB 0.778 32.389 31.700 -0.147 0.000 0.881 195 T N -1.566 112.929 114.554 -0.100 0.000 3.004 195 T HA 0.263 4.613 4.350 -0.001 0.000 0.266 195 T C 0.279 174.910 174.700 -0.116 0.000 0.986 195 T CA -0.088 61.967 62.100 -0.076 0.000 0.902 195 T CB -0.003 68.831 68.868 -0.058 0.000 1.118 195 T HN 0.175 nan 8.240 nan 0.000 0.522 196 V N 1.466 121.266 119.914 -0.190 0.000 2.638 196 V HA 0.559 4.679 4.120 -0.001 0.000 0.306 196 V C -1.670 174.344 176.094 -0.134 0.000 1.052 196 V CA -1.379 60.758 62.300 -0.271 0.000 0.885 196 V CB 2.025 33.524 31.823 -0.540 0.000 0.999 196 V HN 0.440 nan 8.190 nan 0.000 0.424 197 Y N 3.231 123.423 120.300 -0.180 0.000 2.364 197 Y HA 0.592 5.142 4.550 -0.000 0.000 0.340 197 Y C 0.009 175.777 175.900 -0.221 0.000 0.975 197 Y CA -0.299 57.748 58.100 -0.089 0.000 1.089 197 Y CB 1.832 40.292 38.460 -0.001 0.000 1.192 197 Y HN 0.697 nan 8.280 nan 0.000 0.454 198 Q N 4.572 124.128 119.800 -0.406 0.000 2.348 198 Q HA 0.642 4.981 4.340 -0.001 0.000 0.265 198 Q C -1.064 174.840 176.000 -0.159 0.000 0.998 198 Q CA -0.664 54.954 55.803 -0.308 0.000 0.831 198 Q CB 1.276 29.754 28.738 -0.434 0.000 1.251 198 Q HN 0.957 nan 8.270 nan 0.000 0.456 199 G N 2.883 111.617 108.800 -0.109 0.000 2.642 199 G HA2 0.405 4.364 3.960 -0.001 0.000 0.293 199 G HA3 0.405 4.364 3.960 -0.001 0.000 0.293 199 G C -1.283 173.417 174.900 -0.333 0.000 1.341 199 G CA -0.919 44.354 45.100 0.288 0.000 0.916 199 G HN 0.672 nan 8.290 nan 0.000 0.474 200 M N 1.936 121.224 119.600 -0.521 0.000 2.292 200 M HA 0.423 4.903 4.480 -0.001 0.000 0.342 200 M C -1.700 174.618 176.300 0.030 0.000 1.538 200 M CA -0.249 54.602 55.300 -0.748 0.000 1.163 200 M CB 0.113 32.578 32.600 -0.224 0.000 1.823 200 M HN 0.505 nan 8.290 nan 0.000 0.462 201 Y N 5.826 126.067 120.300 -0.099 0.000 2.401 201 Y HA 0.482 5.031 4.550 -0.001 0.000 0.330 201 Y C -1.477 174.430 175.900 0.012 0.000 1.071 201 Y CA -1.338 56.783 58.100 0.035 0.000 1.049 201 Y CB 1.225 39.819 38.460 0.224 0.000 1.239 201 Y HN 0.890 nan 8.280 nan 0.000 0.437 202 N N 1.894 120.480 118.700 -0.191 0.000 3.116 202 N HA 0.543 5.283 4.740 -0.001 0.000 0.244 202 N C -0.117 174.964 175.510 -0.714 0.000 1.485 202 N CA -0.302 52.520 53.050 -0.381 0.000 0.884 202 N CB 0.574 38.931 38.487 -0.216 0.000 1.415 202 N HN 0.456 nan 8.380 nan 0.000 0.524 203 A N -0.327 121.887 122.820 -1.011 0.000 1.986 203 A HA 0.023 4.342 4.320 -0.001 0.000 0.220 203 A C 1.919 178.944 177.584 -0.931 0.000 1.171 203 A CA 2.831 53.808 52.037 -1.767 0.000 0.640 203 A CB -1.301 16.583 19.000 -1.859 0.000 0.811 203 A HN 1.270 nan 8.150 nan 0.000 0.451 204 I N -1.703 118.613 120.570 -0.423 0.000 3.941 204 I HA 0.434 4.604 4.170 -0.001 0.000 0.335 204 I C 0.635 176.840 176.117 0.146 0.000 1.402 204 I CA 0.876 62.140 61.300 -0.060 0.000 1.112 204 I CB -0.739 37.252 38.000 -0.015 0.000 1.043 204 I HN 0.120 nan 8.210 nan 0.000 0.395 205 T N 0.853 115.360 114.554 -0.078 0.000 3.089 205 T HA 0.469 4.818 4.350 -0.001 0.000 0.340 205 T C 0.313 174.909 174.700 -0.173 0.000 1.008 205 T CA -0.346 61.791 62.100 0.063 0.000 1.096 205 T CB 0.358 69.388 68.868 0.269 0.000 1.024 205 T HN 0.573 nan 8.240 nan 0.000 0.477 206 R N 1.261 121.367 120.500 -0.657 0.000 2.690 206 R HA 0.226 4.566 4.340 -0.001 0.000 0.419 206 R C 1.585 177.684 176.300 -0.335 0.000 1.090 206 R CA -0.289 55.440 56.100 -0.617 0.000 1.064 206 R CB 0.565 30.110 30.300 -1.260 0.000 1.391 206 R HN 0.487 nan 8.270 nan 0.000 0.586 207 Q N 1.320 121.114 119.800 -0.010 0.000 2.167 207 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 207 Q C 1.966 177.940 176.000 -0.044 0.000 0.970 207 Q CA 1.842 57.750 55.803 0.174 0.000 0.855 207 Q CB 0.239 29.211 28.738 0.390 0.000 0.911 207 Q HN 0.344 nan 8.270 nan 0.000 0.438 208 V N -1.503 118.221 119.914 -0.316 0.000 2.453 208 V HA -0.269 3.851 4.120 -0.001 0.000 0.252 208 V C 1.660 177.340 176.094 -0.690 0.000 1.068 208 V CA 2.112 64.008 62.300 -0.673 0.000 1.070 208 V CB -0.828 30.576 31.823 -0.698 0.000 0.664 208 V HN 0.307 nan 8.190 nan 0.000 0.461 209 E N 0.788 120.510 120.200 -0.797 0.000 2.085 209 E HA -0.183 4.167 4.350 -0.001 0.000 0.194 209 E C 2.331 178.746 176.600 -0.309 0.000 0.994 209 E CA 2.046 57.994 56.400 -0.753 0.000 0.801 209 E CB -0.442 28.934 29.700 -0.538 0.000 0.743 209 E HN 0.759 nan 8.360 nan 0.000 0.453 210 T N 0.550 115.018 114.554 -0.143 0.000 2.737 210 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 210 T C 1.628 176.332 174.700 0.008 0.000 1.038 210 T CA 1.330 63.422 62.100 -0.013 0.000 1.144 210 T CB -0.054 68.859 68.868 0.074 0.000 0.866 210 T HN 0.204 nan 8.240 nan 0.000 0.434 211 E N -0.558 119.653 120.200 0.018 0.000 2.354 211 E HA 0.219 4.569 4.350 -0.001 0.000 0.203 211 E C 1.893 178.510 176.600 0.028 0.000 0.841 211 E CA -0.163 56.270 56.400 0.056 0.000 1.046 211 E CB -0.031 29.746 29.700 0.129 0.000 1.040 211 E HN 0.092 nan 8.360 nan 0.000 0.504 212 L N 0.901 122.088 121.223 -0.061 0.000 2.017 212 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 212 L C 1.924 178.775 176.870 -0.032 0.000 1.073 212 L CA 1.756 56.516 54.840 -0.132 0.000 0.745 212 L CB -0.454 41.332 42.059 -0.454 0.000 0.894 212 L HN 0.006 nan 8.230 nan 0.000 0.432 213 F N 0.153 119.914 119.950 -0.315 0.000 2.075 213 F HA -0.079 4.447 4.527 -0.001 0.000 0.297 213 F C -0.115 175.604 175.800 -0.135 0.000 1.113 213 F CA 1.337 59.176 58.000 -0.268 0.000 1.218 213 F CB -2.458 36.346 39.000 -0.327 0.000 0.984 213 F HN 0.147 nan 8.300 nan 0.000 0.472 214 P HA -0.232 nan 4.420 nan 0.000 0.218 214 P C 2.139 179.471 177.300 0.054 0.000 1.154 214 P CA 1.937 65.066 63.100 0.048 0.000 0.872 214 P CB -0.319 31.402 31.700 0.036 0.000 0.790 215 C N -1.251 118.093 119.300 0.073 0.000 2.432 215 C HA -0.099 4.360 4.460 -0.001 0.000 0.277 215 C C 2.648 177.766 174.990 0.214 0.000 1.249 215 C CA 0.677 59.795 59.018 0.168 0.000 1.725 215 C CB -1.822 26.012 27.740 0.156 0.000 2.028 215 C HN 0.080 nan 8.230 nan 0.000 0.477 216 L N 0.609 121.862 121.223 0.050 0.000 2.046 216 L HA -0.116 4.224 4.340 -0.001 0.000 0.208 216 L C 3.022 179.881 176.870 -0.019 0.000 1.077 216 L CA 1.417 56.258 54.840 0.001 0.000 0.747 216 L CB -0.721 41.239 42.059 -0.165 0.000 0.896 216 L HN 0.317 nan 8.230 nan 0.000 0.432 217 R N -0.996 119.457 120.500 -0.078 0.000 2.115 217 R HA -0.161 4.179 4.340 -0.001 0.000 0.230 217 R C 2.158 178.401 176.300 -0.096 0.000 1.111 217 R CA 1.115 57.125 56.100 -0.150 0.000 0.976 217 R CB -0.968 29.237 30.300 -0.158 0.000 0.870 217 R HN 0.536 nan 8.270 nan 0.000 0.445 218 H N -0.312 118.681 119.070 -0.128 0.000 2.357 218 H HA -0.058 4.498 4.556 -0.000 0.000 0.301 218 H C 0.954 176.078 175.328 -0.340 0.000 1.082 218 H CA 1.353 57.253 56.048 -0.247 0.000 1.342 218 H CB 0.083 29.652 29.762 -0.321 0.000 1.389 218 H HN 0.084 nan 8.280 nan 0.000 0.511 219 F N -0.261 119.676 119.950 -0.022 0.000 2.765 219 F HA 0.225 4.752 4.527 -0.001 0.000 0.302 219 F C 1.790 177.538 175.800 -0.087 0.000 1.111 219 F CA 0.725 58.691 58.000 -0.058 0.000 1.359 219 F CB 0.551 39.564 39.000 0.022 0.000 1.097 219 F HN 0.338 nan 8.300 nan 0.000 0.577 220 G N 0.999 109.810 108.800 0.018 0.000 2.149 220 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.235 220 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.235 220 G C -0.207 174.688 174.900 -0.008 0.000 1.018 220 G CA -0.403 44.676 45.100 -0.034 0.000 0.728 220 G HN 0.151 nan 8.290 nan 0.000 0.508 221 L N 0.613 121.842 121.223 0.010 0.000 2.350 221 L HA 0.634 4.974 4.340 -0.001 0.000 0.275 221 L C 1.289 178.150 176.870 -0.016 0.000 1.099 221 L CA -0.653 54.188 54.840 0.001 0.000 0.808 221 L CB 0.961 43.039 42.059 0.032 0.000 1.149 221 L HN 0.463 nan 8.230 nan 0.000 0.442 222 R N 1.809 122.306 120.500 -0.005 0.000 2.486 222 R HA 0.529 4.869 4.340 -0.001 0.000 0.286 222 R C -1.112 175.234 176.300 0.077 0.000 0.999 222 R CA -0.551 55.580 56.100 0.052 0.000 0.993 222 R CB 0.937 31.302 30.300 0.108 0.000 1.084 222 R HN 0.399 nan 8.270 nan 0.000 0.487 223 F N 2.712 122.664 119.950 0.003 0.000 2.427 223 F HA 0.381 4.908 4.527 -0.000 0.000 0.346 223 F C -1.316 174.697 175.800 0.353 0.000 1.120 223 F CA -0.918 57.114 58.000 0.054 0.000 1.033 223 F CB 1.010 39.852 39.000 -0.263 0.000 1.126 223 F HN 0.397 nan 8.300 nan 0.000 0.462 224 Y N 4.801 124.874 120.300 -0.379 0.000 2.331 224 Y HA 0.603 5.152 4.550 -0.001 0.000 0.338 224 Y C 0.227 175.908 175.900 -0.366 0.000 0.976 224 Y CA -1.875 56.112 58.100 -0.188 0.000 1.137 224 Y CB 1.124 39.553 38.460 -0.051 0.000 1.172 224 Y HN 0.711 nan 8.280 nan 0.000 0.478 225 A N 5.596 128.506 122.820 0.150 0.000 2.328 225 A HA 0.646 4.966 4.320 -0.001 0.000 0.284 225 A C -0.663 177.035 177.584 0.190 0.000 1.160 225 A CA -0.332 51.862 52.037 0.262 0.000 0.818 225 A CB -0.371 18.896 19.000 0.445 0.000 1.087 225 A HN 0.610 nan 8.150 nan 0.000 0.504 226 F N 0.554 120.593 119.950 0.148 0.000 2.594 226 F HA 0.610 5.136 4.527 -0.000 0.000 0.335 226 F C 0.405 176.309 175.800 0.175 0.000 1.058 226 F CA -1.363 56.703 58.000 0.110 0.000 0.981 226 F CB 0.631 39.663 39.000 0.054 0.000 1.289 226 F HN 0.721 nan 8.300 nan 0.000 0.490 227 N N 0.203 119.168 118.700 0.441 0.000 2.735 227 N HA -0.144 4.595 4.740 -0.001 0.000 0.248 227 N C -2.136 173.441 175.510 0.113 0.000 1.083 227 N CA 0.439 53.676 53.050 0.311 0.000 0.703 227 N CB -0.868 37.877 38.487 0.430 0.000 1.005 227 N HN 0.577 nan 8.380 nan 0.000 0.550 228 P HA -0.128 nan 4.420 nan 0.000 0.222 228 P C 0.845 178.130 177.300 -0.025 0.000 1.147 228 P CA 1.099 64.206 63.100 0.012 0.000 0.790 228 P CB 0.216 31.931 31.700 0.026 0.000 0.780 229 L N -1.267 119.958 121.223 0.004 0.000 2.818 229 L HA 0.427 4.767 4.340 -0.001 0.000 0.243 229 L C 0.679 177.508 176.870 -0.068 0.000 1.185 229 L CA -0.343 54.489 54.840 -0.012 0.000 0.988 229 L CB -0.485 41.601 42.059 0.044 0.000 1.292 229 L HN -0.140 nan 8.230 nan 0.000 0.519 230 A N 0.493 123.206 122.820 -0.178 0.000 2.560 230 A HA -0.139 4.181 4.320 -0.001 0.000 0.299 230 A C 1.471 178.996 177.584 -0.099 0.000 1.484 230 A CA 0.799 52.494 52.037 -0.570 0.000 0.749 230 A CB -1.863 16.595 19.000 -0.905 0.000 1.072 230 A HN 1.039 nan 8.150 nan 0.000 0.426 231 G N -1.979 106.910 108.800 0.148 0.000 2.155 231 G HA2 0.207 4.167 3.960 -0.001 0.000 0.257 231 G HA3 0.207 4.167 3.960 -0.001 0.000 0.257 231 G C 1.185 176.283 174.900 0.330 0.000 0.983 231 G CA 0.991 46.202 45.100 0.186 0.000 0.676 231 G HN 3.009 nan 8.290 nan 0.000 0.528 232 G N -1.638 107.327 108.800 0.275 0.000 2.213 232 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.226 232 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.226 232 G C 1.156 176.269 174.900 0.355 0.000 0.992 232 G CA 0.932 46.224 45.100 0.321 0.000 0.632 232 G HN 1.434 nan 8.290 nan 0.000 0.511 233 L N 0.798 122.190 121.223 0.282 0.000 2.042 233 L HA 0.215 4.555 4.340 -0.001 0.000 0.210 233 L C 2.558 179.415 176.870 -0.021 0.000 1.076 233 L CA 2.357 57.219 54.840 0.038 0.000 0.749 233 L CB -0.230 41.689 42.059 -0.233 0.000 0.893 233 L HN 0.409 nan 8.230 nan 0.000 0.432 234 L N -0.947 120.259 121.223 -0.028 0.000 2.610 234 L HA -0.071 4.268 4.340 -0.001 0.000 0.232 234 L C 2.166 179.047 176.870 0.018 0.000 1.149 234 L CA 0.923 55.749 54.840 -0.024 0.000 0.872 234 L CB -0.903 41.135 42.059 -0.035 0.000 0.992 234 L HN 0.462 nan 8.230 nan 0.000 0.447 235 T N -3.754 110.821 114.554 0.034 0.000 3.035 235 T HA 0.017 4.367 4.350 -0.001 0.000 0.268 235 T C 1.591 176.287 174.700 -0.006 0.000 1.109 235 T CA 0.655 62.766 62.100 0.019 0.000 1.119 235 T CB -0.016 68.860 68.868 0.014 0.000 0.900 235 T HN 0.450 nan 8.240 nan 0.000 0.503 236 G N 2.418 111.216 108.800 -0.002 0.000 2.143 236 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.248 236 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.248 236 G C 0.675 175.569 174.900 -0.009 0.000 0.991 236 G CA 0.583 45.685 45.100 0.004 0.000 0.689 236 G HN 0.808 nan 8.290 nan 0.000 0.522 237 K N -0.912 119.427 120.400 -0.101 0.000 2.400 237 K HA 0.218 4.538 4.320 -0.001 0.000 0.194 237 K C 0.391 176.862 176.600 -0.215 0.000 1.033 237 K CA 0.114 56.276 56.287 -0.208 0.000 1.021 237 K CB 0.236 32.532 32.500 -0.339 0.000 0.808 237 K HN 0.378 nan 8.250 nan 0.000 0.505 238 Y N 1.418 121.796 120.300 0.131 0.000 2.453 238 Y HA 0.510 5.060 4.550 -0.001 0.000 0.326 238 Y C 0.492 176.504 175.900 0.187 0.000 1.186 238 Y CA -0.743 57.475 58.100 0.197 0.000 1.200 238 Y CB 1.264 39.861 38.460 0.229 0.000 1.247 238 Y HN -0.025 nan 8.280 nan 0.000 0.482 239 K N 0.321 120.839 120.400 0.196 0.000 2.371 239 K HA 0.322 4.642 4.320 -0.001 0.000 0.251 239 K C -0.090 176.179 176.600 -0.553 0.000 0.934 239 K CA -0.880 55.316 56.287 -0.153 0.000 0.798 239 K CB 0.464 32.941 32.500 -0.038 0.000 1.204 239 K HN 0.829 nan 8.250 nan 0.000 0.427 240 Y N 1.241 120.655 120.300 -1.476 0.000 2.181 240 Y HA -0.269 4.281 4.550 -0.000 0.000 0.284 240 Y C 1.984 177.815 175.900 -0.115 0.000 1.179 240 Y CA 3.243 60.616 58.100 -1.212 0.000 1.179 240 Y CB 0.130 38.059 38.460 -0.884 0.000 0.973 240 Y HN 0.682 nan 8.280 nan 0.000 0.519 241 E N -0.301 119.847 120.200 -0.086 0.000 2.516 241 E HA -0.129 4.221 4.350 -0.001 0.000 0.199 241 E C 1.291 177.886 176.600 -0.010 0.000 1.069 241 E CA 0.802 57.185 56.400 -0.028 0.000 0.876 241 E CB -0.443 29.267 29.700 0.017 0.000 0.843 241 E HN 0.641 nan 8.360 nan 0.000 0.530 242 D N 0.737 121.194 120.400 0.095 0.000 2.224 242 D HA -0.129 4.511 4.640 -0.001 0.000 0.205 242 D C 2.117 178.354 176.300 -0.105 0.000 0.965 242 D CA 1.453 55.489 54.000 0.059 0.000 0.852 242 D CB -0.292 40.655 40.800 0.246 0.000 0.947 242 D HN 0.467 nan 8.370 nan 0.000 0.494 243 K N 0.677 121.053 120.400 -0.040 0.000 2.152 243 K HA -0.117 4.203 4.320 -0.001 0.000 0.206 243 K C 1.247 177.771 176.600 -0.126 0.000 1.048 243 K CA 1.250 57.449 56.287 -0.148 0.000 0.933 243 K CB -0.666 31.635 32.500 -0.330 0.000 0.721 243 K HN 0.151 nan 8.250 nan 0.000 0.447 244 D N -0.254 120.080 120.400 -0.110 0.000 2.305 244 D HA 0.182 4.822 4.640 -0.001 0.000 0.206 244 D C 1.667 177.918 176.300 -0.083 0.000 0.974 244 D CA 1.302 55.255 54.000 -0.078 0.000 0.871 244 D CB 0.382 41.152 40.800 -0.048 0.000 0.947 244 D HN 0.559 nan 8.370 nan 0.000 0.516 245 G N 0.271 109.006 108.800 -0.108 0.000 2.465 245 G HA2 0.146 4.106 3.960 -0.001 0.000 0.178 245 G HA3 0.146 4.106 3.960 -0.001 0.000 0.178 245 G C 1.625 176.437 174.900 -0.147 0.000 1.591 245 G CA 0.689 45.729 45.100 -0.100 0.000 0.689 245 G HN 0.244 nan 8.290 nan 0.000 0.708 246 K N 0.230 120.538 120.400 -0.152 0.000 2.057 246 K HA 0.004 4.324 4.320 -0.001 0.000 0.207 246 K C 1.225 177.647 176.600 -0.298 0.000 1.049 246 K CA 1.815 58.004 56.287 -0.163 0.000 0.931 246 K CB -1.288 31.154 32.500 -0.096 0.000 0.714 246 K HN 0.599 nan 8.250 nan 0.000 0.440 247 Q N 0.447 119.892 119.800 -0.591 0.000 2.437 247 Q HA -0.105 4.234 4.340 -0.001 0.000 0.354 247 Q C -2.238 173.338 176.000 -0.706 0.000 1.402 247 Q CA 0.115 55.198 55.803 -1.200 0.000 1.020 247 Q CB -1.557 26.757 28.738 -0.707 0.000 1.220 247 Q HN 0.575 nan 8.270 nan 0.000 0.368 248 P HA 0.142 nan 4.420 nan 0.000 0.276 248 P C 0.321 177.741 177.300 0.201 0.000 1.264 248 P CA 0.244 63.342 63.100 -0.003 0.000 0.769 248 P CB 0.496 32.286 31.700 0.150 0.000 0.840 249 V N 3.386 123.387 119.914 0.145 0.000 2.536 249 V HA 0.293 4.413 4.120 -0.001 0.000 0.287 249 V C 1.093 177.330 176.094 0.237 0.000 0.979 249 V CA 1.550 63.961 62.300 0.185 0.000 1.161 249 V CB -1.128 30.758 31.823 0.104 0.000 0.915 249 V HN 0.823 nan 8.190 nan 0.000 0.467 250 G N 3.467 112.449 108.800 0.304 0.000 2.677 250 G HA2 0.423 4.382 3.960 -0.001 0.000 0.283 250 G HA3 0.423 4.382 3.960 -0.001 0.000 0.283 250 G C 0.477 175.494 174.900 0.195 0.000 1.221 250 G CA 0.188 45.465 45.100 0.296 0.000 0.851 250 G HN 0.783 nan 8.290 nan 0.000 0.504 251 R N -0.626 119.977 120.500 0.172 0.000 2.096 251 R HA 0.146 4.486 4.340 -0.001 0.000 0.235 251 R C 1.670 177.783 176.300 -0.312 0.000 1.127 251 R CA 1.931 57.941 56.100 -0.150 0.000 0.968 251 R CB -0.633 29.493 30.300 -0.289 0.000 0.861 251 R HN 0.373 nan 8.270 nan 0.000 0.440 252 F N -1.582 118.280 119.950 -0.147 0.000 2.727 252 F HA 0.335 4.862 4.527 -0.001 0.000 0.302 252 F C -0.336 174.882 175.800 -0.969 0.000 1.097 252 F CA -0.191 57.502 58.000 -0.511 0.000 1.330 252 F CB 0.455 39.046 39.000 -0.682 0.000 1.084 252 F HN -0.193 nan 8.300 nan 0.000 0.578 253 F N -0.424 119.574 119.950 0.080 0.000 2.574 253 F HA 0.549 5.076 4.527 -0.001 0.000 0.313 253 F C 0.648 176.458 175.800 0.017 0.000 1.130 253 F CA -1.572 56.437 58.000 0.014 0.000 0.936 253 F CB 1.738 40.742 39.000 0.008 0.000 1.219 253 F HN -0.107 nan 8.300 nan 0.000 0.445 254 G N 2.292 111.190 108.800 0.163 0.000 2.182 254 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 254 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 254 G C -0.729 174.201 174.900 0.050 0.000 1.042 254 G CA 0.300 45.456 45.100 0.093 0.000 0.775 254 G HN 1.099 nan 8.290 nan 0.000 0.501 255 N N -3.175 115.540 118.700 0.025 0.000 2.647 255 N HA 0.642 5.382 4.740 -0.001 0.000 0.266 255 N C 0.935 176.417 175.510 -0.046 0.000 1.373 255 N CA -0.112 52.944 53.050 0.010 0.000 0.807 255 N CB 0.317 38.837 38.487 0.054 0.000 1.513 255 N HN -0.121 nan 8.380 nan 0.000 0.505 256 T N -0.953 113.531 114.554 -0.115 0.000 2.685 256 T HA -0.170 4.180 4.350 -0.001 0.000 0.268 256 T C 0.310 174.736 174.700 -0.458 0.000 1.034 256 T CA 1.767 63.648 62.100 -0.364 0.000 1.149 256 T CB -0.385 68.139 68.868 -0.573 0.000 0.860 256 T HN 0.613 nan 8.240 nan 0.000 0.449 257 W N 0.755 122.056 121.300 0.002 0.000 3.278 257 W HA 0.628 5.287 4.660 -0.001 0.000 0.308 257 W C 2.266 178.797 176.519 0.021 0.000 1.253 257 W CA -0.288 57.078 57.345 0.036 0.000 1.759 257 W CB -0.396 29.125 29.460 0.102 0.000 1.093 257 W HN 0.202 nan 8.180 nan 0.000 0.648 258 A N 0.998 123.868 122.820 0.083 0.000 1.884 258 A HA -0.340 3.980 4.320 -0.001 0.000 0.219 258 A C 1.874 179.421 177.584 -0.062 0.000 1.197 258 A CA 2.392 54.401 52.037 -0.048 0.000 0.637 258 A CB -0.768 18.177 19.000 -0.091 0.000 0.827 258 A HN 0.417 nan 8.150 nan 0.000 0.450 259 E N -0.959 119.211 120.200 -0.050 0.000 2.106 259 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 259 E C 2.024 178.618 176.600 -0.011 0.000 0.984 259 E CA 1.211 57.578 56.400 -0.057 0.000 0.806 259 E CB -0.220 29.443 29.700 -0.061 0.000 0.750 259 E HN 0.657 nan 8.360 nan 0.000 0.458 260 M N -0.471 119.154 119.600 0.041 0.000 2.080 260 M HA -0.224 4.255 4.480 -0.001 0.000 0.260 260 M C 1.557 177.809 176.300 -0.080 0.000 1.068 260 M CA 1.646 56.955 55.300 0.014 0.000 1.109 260 M CB -0.187 32.486 32.600 0.121 0.000 1.342 260 M HN 0.217 nan 8.290 nan 0.000 0.405 261 Y N 0.294 120.545 120.300 -0.083 0.000 2.293 261 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 261 Y C 2.500 178.421 175.900 0.034 0.000 1.137 261 Y CA 1.614 59.607 58.100 -0.179 0.000 1.202 261 Y CB -0.238 37.891 38.460 -0.552 0.000 0.990 261 Y HN 0.250 nan 8.280 nan 0.000 0.537 262 R N -0.125 120.483 120.500 0.180 0.000 2.066 262 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 262 R C 1.761 178.179 176.300 0.196 0.000 1.131 262 R CA 1.422 57.677 56.100 0.258 0.000 0.955 262 R CB -0.319 29.960 30.300 -0.036 0.000 0.851 262 R HN 0.355 nan 8.270 nan 0.000 0.432 263 N N 0.519 119.255 118.700 0.061 0.000 2.289 263 N HA -0.156 4.583 4.740 -0.001 0.000 0.184 263 N C 1.645 177.131 175.510 -0.040 0.000 1.016 263 N CA 0.907 53.970 53.050 0.021 0.000 0.872 263 N CB -0.140 38.336 38.487 -0.019 0.000 0.973 263 N HN 0.262 nan 8.380 nan 0.000 0.433 264 R N -0.535 119.884 120.500 -0.135 0.000 2.052 264 R HA -0.008 4.332 4.340 -0.001 0.000 0.226 264 R C 1.105 177.182 176.300 -0.371 0.000 1.145 264 R CA 1.229 57.103 56.100 -0.377 0.000 0.952 264 R CB 0.043 29.904 30.300 -0.731 0.000 0.847 264 R HN 0.260 nan 8.270 nan 0.000 0.431 265 Y N -2.799 117.545 120.300 0.073 0.000 2.467 265 Y HA 0.098 4.647 4.550 -0.001 0.000 0.259 265 Y C 0.599 176.358 175.900 -0.234 0.000 1.084 265 Y CA -0.915 57.096 58.100 -0.149 0.000 1.275 265 Y CB 0.459 39.023 38.460 0.173 0.000 1.208 265 Y HN 0.170 nan 8.280 nan 0.000 0.511 266 W N 3.857 125.221 121.300 0.106 0.000 1.438 266 W HA 0.345 5.005 4.660 -0.001 0.000 0.455 266 W C -0.320 176.374 176.519 0.292 0.000 0.656 266 W CA 0.154 57.608 57.345 0.182 0.000 2.049 266 W CB -0.570 28.995 29.460 0.175 0.000 1.683 266 W HN -0.117 nan 8.180 nan 0.000 0.228 267 K N 0.193 120.757 120.400 0.273 0.000 2.221 267 K HA 0.546 4.866 4.320 -0.001 0.000 0.243 267 K C 0.941 177.736 176.600 0.324 0.000 0.968 267 K CA 0.329 56.837 56.287 0.368 0.000 0.846 267 K CB 0.544 33.237 32.500 0.320 0.000 1.141 267 K HN 0.296 nan 8.250 nan 0.000 0.434 268 E N 0.174 120.378 120.200 0.007 0.000 2.058 268 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 268 E C 1.701 178.253 176.600 -0.080 0.000 0.997 268 E CA 1.995 58.172 56.400 -0.371 0.000 0.801 268 E CB -0.853 28.478 29.700 -0.615 0.000 0.746 268 E HN 0.723 nan 8.360 nan 0.000 0.450 269 H N -0.670 118.441 119.070 0.069 0.000 2.456 269 H HA -0.061 4.494 4.556 -0.000 0.000 0.296 269 H C 2.103 177.450 175.328 0.032 0.000 1.079 269 H CA 1.618 57.702 56.048 0.060 0.000 1.322 269 H CB -0.104 29.709 29.762 0.085 0.000 1.388 269 H HN 0.630 nan 8.280 nan 0.000 0.538 270 H N -0.637 118.489 119.070 0.093 0.000 2.326 270 H HA -0.077 4.479 4.556 -0.001 0.000 0.301 270 H C 1.938 177.175 175.328 -0.152 0.000 1.081 270 H CA 1.368 57.385 56.048 -0.051 0.000 1.334 270 H CB -0.380 29.294 29.762 -0.146 0.000 1.385 270 H HN 0.204 nan 8.280 nan 0.000 0.504 271 F N 0.927 120.898 119.950 0.035 0.000 2.234 271 F HA -0.100 4.427 4.527 -0.001 0.000 0.299 271 F C 2.304 178.078 175.800 -0.044 0.000 1.087 271 F CA 1.001 58.972 58.000 -0.048 0.000 1.340 271 F CB -0.145 38.799 39.000 -0.094 0.000 1.031 271 F HN 0.221 nan 8.300 nan 0.000 0.500 272 E N -0.059 120.213 120.200 0.120 0.000 2.070 272 E HA -0.214 4.135 4.350 -0.001 0.000 0.197 272 E C 2.608 179.222 176.600 0.024 0.000 1.004 272 E CA 1.197 57.632 56.400 0.059 0.000 0.805 272 E CB -0.696 29.046 29.700 0.070 0.000 0.744 272 E HN 0.477 nan 8.360 nan 0.000 0.451 273 G N 1.003 109.805 108.800 0.003 0.000 2.422 273 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 273 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 273 G C 1.594 176.450 174.900 -0.073 0.000 1.146 273 G CA 0.506 45.581 45.100 -0.041 0.000 0.769 273 G HN 0.121 nan 8.290 nan 0.000 0.547 274 I N 1.364 121.892 120.570 -0.069 0.000 2.226 274 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 274 I C 3.284 179.359 176.117 -0.069 0.000 1.100 274 I CA 0.959 62.210 61.300 -0.082 0.000 1.374 274 I CB -0.158 37.791 38.000 -0.084 0.000 1.057 274 I HN 0.243 nan 8.210 nan 0.000 0.413 275 A N 0.606 123.413 122.820 -0.022 0.000 1.908 275 A HA -0.229 4.091 4.320 -0.001 0.000 0.218 275 A C 2.367 179.919 177.584 -0.054 0.000 1.181 275 A CA 1.546 53.572 52.037 -0.019 0.000 0.627 275 A CB -0.924 18.082 19.000 0.011 0.000 0.818 275 A HN 0.442 nan 8.150 nan 0.000 0.445 276 L N -0.510 120.675 121.223 -0.064 0.000 2.042 276 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 276 L C 2.459 179.244 176.870 -0.142 0.000 1.076 276 L CA 1.338 56.130 54.840 -0.081 0.000 0.749 276 L CB -0.143 41.875 42.059 -0.068 0.000 0.893 276 L HN 0.251 nan 8.230 nan 0.000 0.432 277 V N -0.323 119.459 119.914 -0.220 0.000 2.379 277 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 277 V C 2.296 178.234 176.094 -0.260 0.000 1.044 277 V CA 1.813 63.891 62.300 -0.369 0.000 1.036 277 V CB -0.341 31.090 31.823 -0.652 0.000 0.664 277 V HN 0.476 nan 8.190 nan 0.000 0.453 278 E N 0.301 120.397 120.200 -0.173 0.000 2.110 278 E HA -0.231 4.119 4.350 -0.001 0.000 0.193 278 E C 2.471 179.021 176.600 -0.085 0.000 0.988 278 E CA 1.719 58.050 56.400 -0.115 0.000 0.804 278 E CB -0.225 29.433 29.700 -0.070 0.000 0.745 278 E HN 0.680 nan 8.360 nan 0.000 0.458 279 K N 0.860 121.216 120.400 -0.074 0.000 2.057 279 K HA 0.078 4.397 4.320 -0.001 0.000 0.206 279 K C 2.099 178.671 176.600 -0.047 0.000 1.050 279 K CA 1.246 57.504 56.287 -0.048 0.000 0.935 279 K CB -0.905 31.572 32.500 -0.038 0.000 0.715 279 K HN 0.203 nan 8.250 nan 0.000 0.439 280 A N 0.625 123.400 122.820 -0.075 0.000 1.969 280 A HA 0.101 4.420 4.320 -0.001 0.000 0.218 280 A C 2.422 179.984 177.584 -0.037 0.000 1.169 280 A CA 1.277 53.278 52.037 -0.060 0.000 0.635 280 A CB -0.288 18.652 19.000 -0.100 0.000 0.810 280 A HN 0.429 nan 8.150 nan 0.000 0.445 281 L N -1.131 120.041 121.223 -0.086 0.000 2.005 281 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 281 L C 3.158 180.034 176.870 0.009 0.000 1.072 281 L CA 1.628 56.414 54.840 -0.091 0.000 0.744 281 L CB -0.731 41.225 42.059 -0.172 0.000 0.895 281 L HN 0.416 nan 8.230 nan 0.000 0.433 282 Q N -0.752 119.046 119.800 -0.003 0.000 2.135 282 Q HA -0.185 4.155 4.340 -0.001 0.000 0.204 282 Q C 2.352 178.384 176.000 0.053 0.000 0.981 282 Q CA 1.293 57.113 55.803 0.028 0.000 0.856 282 Q CB -0.743 27.998 28.738 0.006 0.000 0.902 282 Q HN 0.712 nan 8.270 nan 0.000 0.425 283 A N 0.448 123.293 122.820 0.041 0.000 1.877 283 A HA 0.052 4.372 4.320 -0.001 0.000 0.216 283 A C 2.315 179.938 177.584 0.065 0.000 1.186 283 A CA 1.842 53.904 52.037 0.041 0.000 0.620 283 A CB -0.769 18.245 19.000 0.023 0.000 0.822 283 A HN 0.564 nan 8.150 nan 0.000 0.443 284 A N -3.062 119.831 122.820 0.122 0.000 2.081 284 A HA 0.320 4.639 4.320 -0.001 0.000 0.214 284 A C 1.716 179.369 177.584 0.115 0.000 1.158 284 A CA 0.995 53.111 52.037 0.130 0.000 0.724 284 A CB -0.217 18.900 19.000 0.194 0.000 0.826 284 A HN 0.536 nan 8.150 nan 0.000 0.463 285 Y N -1.648 118.649 120.300 -0.006 0.000 2.526 285 Y HA 0.387 4.937 4.550 -0.001 0.000 0.265 285 Y C 1.850 177.749 175.900 -0.001 0.000 1.092 285 Y CA 0.052 58.152 58.100 -0.001 0.000 1.277 285 Y CB 0.076 38.538 38.460 0.003 0.000 1.228 285 Y HN 0.454 nan 8.280 nan 0.000 0.507 286 G N 1.140 110.031 108.800 0.152 0.000 2.531 286 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.274 286 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.274 286 G C 1.450 176.393 174.900 0.072 0.000 1.159 286 G CA 0.691 45.839 45.100 0.080 0.000 0.969 286 G HN 0.641 nan 8.290 nan 0.000 0.554 287 A N -0.776 122.076 122.820 0.053 0.000 1.933 287 A HA 0.360 4.680 4.320 -0.001 0.000 0.218 287 A C 2.857 180.475 177.584 0.056 0.000 1.175 287 A CA 3.143 55.205 52.037 0.043 0.000 0.628 287 A CB -1.078 17.940 19.000 0.031 0.000 0.814 287 A HN 2.429 nan 8.150 nan 0.000 0.444 288 S N -0.389 115.359 115.700 0.081 0.000 2.720 288 S HA 0.575 5.044 4.470 -0.001 0.000 0.222 288 S C 0.896 175.588 174.600 0.153 0.000 0.958 288 S CA 0.469 58.731 58.200 0.104 0.000 0.943 288 S CB -0.812 62.449 63.200 0.103 0.000 0.779 288 S HN 0.965 nan 8.310 nan 0.000 0.526 289 A N 2.903 125.796 122.820 0.121 0.000 2.520 289 A HA 0.529 4.848 4.320 -0.001 0.000 0.245 289 A C -1.748 175.817 177.584 -0.032 0.000 1.072 289 A CA -0.933 51.130 52.037 0.043 0.000 0.761 289 A CB -0.102 18.903 19.000 0.007 0.000 1.004 289 A HN 0.393 nan 8.150 nan 0.000 0.499 290 P HA 0.262 nan 4.420 nan 0.000 0.276 290 P C 0.066 177.323 177.300 -0.072 0.000 1.244 290 P CA -0.350 62.703 63.100 -0.079 0.000 0.801 290 P CB 0.861 32.499 31.700 -0.103 0.000 1.006 291 S N 0.875 116.557 115.700 -0.029 0.000 2.573 291 S HA 0.050 4.520 4.470 -0.001 0.000 0.277 291 S C 1.201 175.792 174.600 -0.014 0.000 1.346 291 S CA -0.312 57.877 58.200 -0.019 0.000 1.034 291 S CB -0.042 63.158 63.200 -0.000 0.000 0.879 291 S HN 0.634 nan 8.310 nan 0.000 0.528 292 M N 0.369 119.963 119.600 -0.009 0.000 2.495 292 M HA 0.154 4.633 4.480 -0.001 0.000 0.237 292 M C 1.133 177.470 176.300 0.063 0.000 1.131 292 M CA 0.213 55.524 55.300 0.019 0.000 1.032 292 M CB -0.713 31.876 32.600 -0.019 0.000 1.513 292 M HN 0.624 nan 8.290 nan 0.000 0.488 293 T N 0.365 114.945 114.554 0.044 0.000 2.652 293 T HA -0.157 4.193 4.350 -0.001 0.000 0.267 293 T C 1.957 176.706 174.700 0.082 0.000 1.039 293 T CA 2.180 64.314 62.100 0.057 0.000 1.153 293 T CB -0.330 68.563 68.868 0.042 0.000 0.863 293 T HN 0.608 nan 8.240 nan 0.000 0.428 294 S N 0.632 116.374 115.700 0.069 0.000 2.356 294 S HA -0.044 4.425 4.470 -0.001 0.000 0.223 294 S C 2.431 177.106 174.600 0.124 0.000 1.032 294 S CA 1.258 59.507 58.200 0.082 0.000 1.005 294 S CB -0.616 62.613 63.200 0.049 0.000 0.867 294 S HN 0.520 nan 8.310 nan 0.000 0.449 295 A N 0.523 123.416 122.820 0.121 0.000 1.883 295 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 295 A C 2.361 180.144 177.584 0.332 0.000 1.186 295 A CA 2.403 54.570 52.037 0.216 0.000 0.624 295 A CB -1.582 17.520 19.000 0.169 0.000 0.822 295 A HN 0.580 nan 8.150 nan 0.000 0.444 296 T N 0.371 115.090 114.554 0.275 0.000 2.746 296 T HA -0.077 4.273 4.350 -0.001 0.000 0.267 296 T C 1.829 176.584 174.700 0.092 0.000 1.039 296 T CA 1.462 63.628 62.100 0.110 0.000 1.142 296 T CB -0.369 68.544 68.868 0.075 0.000 0.866 296 T HN 0.360 nan 8.240 nan 0.000 0.444 297 L N 0.272 121.590 121.223 0.159 0.000 2.046 297 L HA -0.062 4.278 4.340 -0.001 0.000 0.208 297 L C 2.864 179.944 176.870 0.349 0.000 1.077 297 L CA 1.367 56.348 54.840 0.234 0.000 0.747 297 L CB -0.419 41.789 42.059 0.248 0.000 0.896 297 L HN 0.138 nan 8.230 nan 0.000 0.432 298 R N -1.187 119.506 120.500 0.321 0.000 2.152 298 R HA -0.234 4.106 4.340 -0.001 0.000 0.232 298 R C 2.024 178.577 176.300 0.421 0.000 1.117 298 R CA 1.783 58.121 56.100 0.398 0.000 0.981 298 R CB -0.422 30.085 30.300 0.346 0.000 0.870 298 R HN 0.427 nan 8.270 nan 0.000 0.451 299 W N 0.735 122.096 121.300 0.101 0.000 2.358 299 W HA -0.183 4.476 4.660 -0.001 0.000 0.303 299 W C 1.813 178.290 176.519 -0.069 0.000 1.208 299 W CA 1.227 58.554 57.345 -0.029 0.000 1.274 299 W CB 0.062 29.181 29.460 -0.567 0.000 1.138 299 W HN -0.050 nan 8.180 nan 0.000 0.515 300 M N -0.817 118.869 119.600 0.142 0.000 2.099 300 M HA -0.207 4.272 4.480 -0.001 0.000 0.262 300 M C 1.869 178.001 176.300 -0.279 0.000 1.067 300 M CA 1.744 56.964 55.300 -0.133 0.000 1.124 300 M CB -1.768 30.743 32.600 -0.148 0.000 1.353 300 M HN 0.108 nan 8.290 nan 0.000 0.410 301 Y N -0.715 119.504 120.300 -0.135 0.000 2.242 301 Y HA -0.175 4.375 4.550 -0.001 0.000 0.291 301 Y C 2.603 178.235 175.900 -0.446 0.000 1.137 301 Y CA 1.342 59.277 58.100 -0.275 0.000 1.181 301 Y CB -0.338 37.933 38.460 -0.315 0.000 0.989 301 Y HN 0.353 nan 8.280 nan 0.000 0.527 302 H N -3.035 115.981 119.070 -0.089 0.000 2.615 302 H HA 0.175 4.731 4.556 -0.001 0.000 0.275 302 H C 0.853 175.796 175.328 -0.641 0.000 0.981 302 H CA 0.969 56.806 56.048 -0.352 0.000 1.252 302 H CB 0.403 29.915 29.762 -0.418 0.000 1.447 302 H HN 0.420 nan 8.280 nan 0.000 0.498 303 H N 0.244 119.106 119.070 -0.347 0.000 2.784 303 H HA 0.186 4.742 4.556 -0.001 0.000 0.273 303 H C 0.999 175.744 175.328 -0.971 0.000 1.112 303 H CA 0.135 55.844 56.048 -0.565 0.000 1.162 303 H CB 1.144 30.564 29.762 -0.570 0.000 1.586 303 H HN 0.159 nan 8.280 nan 0.000 0.548 304 S N 0.279 115.408 115.700 -0.953 0.000 2.646 304 S HA 0.087 4.556 4.470 -0.001 0.000 0.273 304 S C 1.218 175.639 174.600 -0.297 0.000 1.168 304 S CA -0.612 57.033 58.200 -0.926 0.000 1.013 304 S CB 1.535 64.242 63.200 -0.821 0.000 1.098 304 S HN 0.093 nan 8.310 nan 0.000 0.544 305 Q N -0.206 119.571 119.800 -0.038 0.000 2.444 305 Q HA 0.285 4.625 4.340 -0.001 0.000 0.206 305 Q C 0.084 176.220 176.000 0.227 0.000 0.948 305 Q CA 0.029 55.880 55.803 0.081 0.000 0.946 305 Q CB -0.462 28.277 28.738 0.003 0.000 1.027 305 Q HN 0.569 nan 8.270 nan 0.000 0.513 306 L N 1.722 123.076 121.223 0.218 0.000 2.485 306 L HA -0.025 4.315 4.340 -0.001 0.000 0.275 306 L C 0.330 177.240 176.870 0.067 0.000 1.207 306 L CA 0.740 55.689 54.840 0.183 0.000 0.855 306 L CB 0.199 42.340 42.059 0.136 0.000 1.114 306 L HN -0.001 nan 8.230 nan 0.000 0.485 307 Q N 1.224 121.066 119.800 0.070 0.000 2.275 307 Q HA 0.195 4.534 4.340 -0.001 0.000 0.266 307 Q C 0.835 176.816 176.000 -0.031 0.000 1.002 307 Q CA -0.250 55.538 55.803 -0.026 0.000 0.761 307 Q CB 1.996 30.667 28.738 -0.111 0.000 1.255 307 Q HN 0.850 nan 8.270 nan 0.000 0.446 308 G N 1.867 110.645 108.800 -0.036 0.000 2.505 308 G HA2 -0.358 3.602 3.960 -0.001 0.000 0.220 308 G HA3 -0.358 3.602 3.960 -0.001 0.000 0.220 308 G C 1.312 176.191 174.900 -0.035 0.000 1.145 308 G CA 1.256 46.350 45.100 -0.009 0.000 0.761 308 G HN 0.704 nan 8.290 nan 0.000 0.571 309 A N 0.611 123.355 122.820 -0.128 0.000 1.940 309 A HA -0.209 4.111 4.320 -0.001 0.000 0.221 309 A C 2.031 179.542 177.584 -0.121 0.000 1.190 309 A CA 2.049 53.978 52.037 -0.179 0.000 0.647 309 A CB -0.779 18.025 19.000 -0.327 0.000 0.821 309 A HN 0.646 nan 8.150 nan 0.000 0.457 310 H N -1.981 117.108 119.070 0.033 0.000 2.539 310 H HA 0.375 4.931 4.556 -0.001 0.000 0.269 310 H C 1.423 176.789 175.328 0.064 0.000 0.980 310 H CA 0.153 56.222 56.048 0.035 0.000 1.152 310 H CB 0.230 30.002 29.762 0.016 0.000 1.407 310 H HN 0.702 nan 8.280 nan 0.000 0.564 311 G N 1.173 110.069 108.800 0.160 0.000 2.136 311 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.242 311 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.242 311 G C -0.512 174.537 174.900 0.248 0.000 0.989 311 G CA 0.010 45.217 45.100 0.178 0.000 0.682 311 G HN 0.325 nan 8.290 nan 0.000 0.522 312 D N 0.585 121.118 120.400 0.221 0.000 2.382 312 D HA 0.618 5.257 4.640 -0.001 0.000 0.240 312 D C 0.696 177.101 176.300 0.174 0.000 1.146 312 D CA 1.246 55.409 54.000 0.272 0.000 0.897 312 D CB 1.396 42.335 40.800 0.232 0.000 1.197 312 D HN 0.960 nan 8.370 nan 0.000 0.432 313 A N 0.700 123.602 122.820 0.136 0.000 2.566 313 A HA 0.630 4.949 4.320 -0.001 0.000 0.292 313 A C -1.213 176.316 177.584 -0.092 0.000 1.112 313 A CA -0.683 51.279 52.037 -0.124 0.000 0.707 313 A CB 1.541 20.184 19.000 -0.594 0.000 1.302 313 A HN 0.279 nan 8.150 nan 0.000 0.409 314 V N 1.498 121.311 119.914 -0.168 0.000 2.448 314 V HA 0.370 4.490 4.120 -0.001 0.000 0.295 314 V C -0.469 175.580 176.094 -0.076 0.000 1.025 314 V CA -0.187 62.027 62.300 -0.143 0.000 0.859 314 V CB 1.353 32.947 31.823 -0.382 0.000 0.988 314 V HN 0.651 nan 8.190 nan 0.000 0.431 315 I N 5.962 126.524 120.570 -0.014 0.000 2.301 315 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 315 I C -0.157 175.976 176.117 0.027 0.000 1.046 315 I CA -0.141 61.160 61.300 0.001 0.000 1.282 315 I CB 0.733 38.761 38.000 0.046 0.000 1.409 315 I HN 0.355 nan 8.210 nan 0.000 0.484 316 L N 5.943 127.173 121.223 0.012 0.000 2.349 316 L HA 0.483 4.822 4.340 -0.001 0.000 0.275 316 L C 0.829 177.698 176.870 -0.002 0.000 1.115 316 L CA -0.223 54.637 54.840 0.033 0.000 0.820 316 L CB 1.043 43.138 42.059 0.060 0.000 1.135 316 L HN 0.651 nan 8.230 nan 0.000 0.445 317 G N 4.691 113.501 108.800 0.016 0.000 2.417 317 G HA2 0.777 4.737 3.960 -0.001 0.000 0.334 317 G HA3 0.777 4.737 3.960 -0.001 0.000 0.334 317 G C -0.739 174.160 174.900 -0.002 0.000 1.150 317 G CA -0.453 44.640 45.100 -0.011 0.000 0.923 317 G HN 0.442 nan 8.290 nan 0.000 0.485 318 M N -0.014 119.572 119.600 -0.023 0.000 2.562 318 M HA 0.415 4.894 4.480 -0.001 0.000 0.281 318 M C -0.503 175.786 176.300 -0.019 0.000 1.195 318 M CA -0.901 54.396 55.300 -0.005 0.000 0.888 318 M CB 0.960 33.563 32.600 0.004 0.000 1.731 318 M HN 0.587 nan 8.290 nan 0.000 0.493 319 S N -0.226 115.474 115.700 -0.000 0.000 2.559 319 S HA 0.466 4.935 4.470 -0.001 0.000 0.226 319 S C 0.386 174.990 174.600 0.006 0.000 1.000 319 S CA 0.374 58.572 58.200 -0.002 0.000 0.948 319 S CB -0.319 62.888 63.200 0.012 0.000 0.870 319 S HN 1.273 nan 8.310 nan 0.000 0.497 320 S N 0.086 115.793 115.700 0.011 0.000 2.625 320 S HA 0.610 5.079 4.470 -0.001 0.000 0.271 320 S C 0.134 174.745 174.600 0.020 0.000 1.161 320 S CA -0.784 57.425 58.200 0.015 0.000 0.820 320 S CB 0.969 64.181 63.200 0.020 0.000 1.137 320 S HN 0.073 nan 8.310 nan 0.000 0.470 321 L N 1.533 122.769 121.223 0.022 0.000 2.072 321 L HA 0.243 4.583 4.340 -0.001 0.000 0.205 321 L C 2.904 179.794 176.870 0.032 0.000 1.079 321 L CA 2.831 57.689 54.840 0.030 0.000 0.752 321 L CB -1.438 40.639 42.059 0.030 0.000 0.906 321 L HN 1.052 nan 8.230 nan 0.000 0.436 322 E N -0.671 119.546 120.200 0.027 0.000 2.160 322 E HA -0.305 4.045 4.350 -0.001 0.000 0.195 322 E C 2.012 178.630 176.600 0.029 0.000 0.991 322 E CA 1.859 58.275 56.400 0.026 0.000 0.810 322 E CB -0.836 28.877 29.700 0.021 0.000 0.742 322 E HN 0.803 nan 8.360 nan 0.000 0.466 323 Q N -1.272 118.546 119.800 0.030 0.000 2.083 323 Q HA 0.029 4.369 4.340 -0.001 0.000 0.198 323 Q C 2.422 178.447 176.000 0.042 0.000 0.969 323 Q CA 1.210 57.033 55.803 0.033 0.000 0.838 323 Q CB -0.115 28.642 28.738 0.031 0.000 0.900 323 Q HN 0.526 nan 8.270 nan 0.000 0.436 324 L N 1.519 122.769 121.223 0.045 0.000 1.994 324 L HA -0.182 4.158 4.340 -0.001 0.000 0.208 324 L C 2.408 179.320 176.870 0.070 0.000 1.071 324 L CA 2.732 57.609 54.840 0.062 0.000 0.745 324 L CB -0.978 41.122 42.059 0.068 0.000 0.892 324 L HN 0.239 nan 8.230 nan 0.000 0.431 325 E N -0.499 119.737 120.200 0.061 0.000 2.097 325 E HA -0.359 3.990 4.350 -0.001 0.000 0.196 325 E C 2.164 178.793 176.600 0.048 0.000 1.000 325 E CA 1.770 58.204 56.400 0.055 0.000 0.804 325 E CB -1.023 28.703 29.700 0.044 0.000 0.740 325 E HN 0.785 nan 8.360 nan 0.000 0.454 326 Q N -0.123 119.703 119.800 0.043 0.000 2.096 326 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 326 Q C 2.046 178.073 176.000 0.046 0.000 0.982 326 Q CA 1.861 57.688 55.803 0.039 0.000 0.850 326 Q CB -0.059 28.700 28.738 0.034 0.000 0.901 326 Q HN 0.533 nan 8.270 nan 0.000 0.422 327 N N 0.148 118.882 118.700 0.056 0.000 2.173 327 N HA -0.074 4.666 4.740 -0.001 0.000 0.184 327 N C 1.826 177.373 175.510 0.062 0.000 1.025 327 N CA 0.803 53.893 53.050 0.068 0.000 0.852 327 N CB -0.256 38.278 38.487 0.078 0.000 0.998 327 N HN 0.241 nan 8.380 nan 0.000 0.427 328 L N 0.872 122.135 121.223 0.067 0.000 2.127 328 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 328 L C 2.313 179.201 176.870 0.029 0.000 1.089 328 L CA 0.969 55.847 54.840 0.064 0.000 0.757 328 L CB -0.400 41.722 42.059 0.105 0.000 0.899 328 L HN 0.126 nan 8.230 nan 0.000 0.434 329 A N 0.015 122.852 122.820 0.029 0.000 1.858 329 A HA -0.188 4.132 4.320 -0.001 0.000 0.216 329 A C 2.540 180.125 177.584 0.002 0.000 1.190 329 A CA 1.704 53.751 52.037 0.016 0.000 0.617 329 A CB -0.818 18.197 19.000 0.025 0.000 0.827 329 A HN 0.388 nan 8.150 nan 0.000 0.443 330 A N -0.186 122.643 122.820 0.015 0.000 1.978 330 A HA 0.107 4.427 4.320 -0.001 0.000 0.220 330 A C 2.461 180.013 177.584 -0.053 0.000 1.170 330 A CA 2.174 54.224 52.037 0.022 0.000 0.636 330 A CB -0.980 18.059 19.000 0.064 0.000 0.810 330 A HN 1.111 nan 8.150 nan 0.000 0.448 331 A N -0.141 122.581 122.820 -0.163 0.000 1.908 331 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 331 A C 1.913 179.206 177.584 -0.485 0.000 1.181 331 A CA 1.674 53.355 52.037 -0.594 0.000 0.627 331 A CB -0.473 18.228 19.000 -0.498 0.000 0.818 331 A HN 0.649 nan 8.150 nan 0.000 0.445 332 E N 0.087 120.170 120.200 -0.194 0.000 2.371 332 E HA -0.014 4.335 4.350 -0.001 0.000 0.194 332 E C 0.212 176.806 176.600 -0.010 0.000 1.012 332 E CA -0.111 56.233 56.400 -0.094 0.000 0.860 332 E CB 0.035 29.708 29.700 -0.046 0.000 0.811 332 E HN 0.704 nan 8.360 nan 0.000 0.502 333 E N 0.597 120.804 120.200 0.013 0.000 2.438 333 E HA 0.106 4.455 4.350 -0.001 0.000 0.261 333 E C 0.447 177.133 176.600 0.144 0.000 1.103 333 E CA -0.157 56.283 56.400 0.066 0.000 0.959 333 E CB 0.563 30.304 29.700 0.068 0.000 0.958 333 E HN 0.103 nan 8.360 nan 0.000 0.447 334 G N 1.499 110.327 108.800 0.048 0.000 2.535 334 G HA2 0.287 4.246 3.960 -0.001 0.000 0.282 334 G HA3 0.287 4.246 3.960 -0.001 0.000 0.282 334 G C -2.304 172.345 174.900 -0.418 0.000 1.350 334 G CA -0.878 44.130 45.100 -0.153 0.000 1.039 334 G HN 0.339 nan 8.290 nan 0.000 0.509 335 P HA 0.270 nan 4.420 nan 0.000 0.275 335 P C -0.444 176.925 177.300 0.116 0.000 1.266 335 P CA -0.281 62.598 63.100 -0.368 0.000 0.793 335 P CB 0.880 32.364 31.700 -0.360 0.000 1.074 336 L N -0.010 121.456 121.223 0.403 0.000 2.334 336 L HA 0.347 4.687 4.340 -0.001 0.000 0.270 336 L C 1.018 178.020 176.870 0.220 0.000 1.018 336 L CA -1.150 53.861 54.840 0.284 0.000 0.811 336 L CB 0.563 42.730 42.059 0.179 0.000 1.271 336 L HN 0.267 nan 8.230 nan 0.000 0.443 337 E N 1.731 122.092 120.200 0.268 0.000 2.437 337 E HA -0.014 4.335 4.350 -0.001 0.000 0.263 337 E C -1.693 174.969 176.600 0.104 0.000 1.030 337 E CA -1.216 55.276 56.400 0.154 0.000 0.934 337 E CB 0.587 30.372 29.700 0.142 0.000 0.943 337 E HN 0.332 nan 8.360 nan 0.000 0.444 338 P HA -0.123 nan 4.420 nan 0.000 0.218 338 P C 0.965 178.298 177.300 0.055 0.000 1.149 338 P CA 1.545 64.680 63.100 0.060 0.000 0.817 338 P CB 0.190 31.926 31.700 0.060 0.000 0.785 339 A N -0.562 122.292 122.820 0.057 0.000 1.972 339 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 339 A C 2.305 179.912 177.584 0.038 0.000 1.169 339 A CA 1.628 53.693 52.037 0.047 0.000 0.635 339 A CB -1.604 17.422 19.000 0.044 0.000 0.810 339 A HN 0.062 nan 8.150 nan 0.000 0.446 340 V N -0.625 119.323 119.914 0.056 0.000 2.379 340 V HA -0.174 3.946 4.120 -0.001 0.000 0.245 340 V C 2.543 178.670 176.094 0.056 0.000 1.044 340 V CA 1.753 64.060 62.300 0.011 0.000 1.036 340 V CB -0.512 31.333 31.823 0.038 0.000 0.664 340 V HN 0.359 nan 8.190 nan 0.000 0.453 341 V N 0.350 120.323 119.914 0.097 0.000 2.469 341 V HA -0.258 3.861 4.120 -0.001 0.000 0.251 341 V C 2.230 178.434 176.094 0.184 0.000 1.064 341 V CA 2.067 64.472 62.300 0.175 0.000 1.066 341 V CB -0.705 31.086 31.823 -0.053 0.000 0.667 341 V HN 0.578 nan 8.190 nan 0.000 0.461 342 D N 0.409 120.868 120.400 0.100 0.000 2.144 342 D HA -0.093 4.547 4.640 -0.001 0.000 0.200 342 D C 2.241 178.570 176.300 0.049 0.000 0.978 342 D CA 1.571 55.618 54.000 0.079 0.000 0.833 342 D CB -0.204 40.631 40.800 0.057 0.000 0.961 342 D HN 0.463 nan 8.370 nan 0.000 0.470 343 A N 0.356 123.178 122.820 0.003 0.000 1.898 343 A HA -0.137 4.182 4.320 -0.001 0.000 0.216 343 A C 2.024 179.558 177.584 -0.084 0.000 1.181 343 A CA 0.798 52.792 52.037 -0.073 0.000 0.620 343 A CB -0.896 18.009 19.000 -0.158 0.000 0.819 343 A HN 0.078 nan 8.150 nan 0.000 0.442 344 F N 0.507 120.416 119.950 -0.068 0.000 2.095 344 F HA -0.207 4.319 4.527 -0.001 0.000 0.298 344 F C 2.241 177.964 175.800 -0.128 0.000 1.104 344 F CA 1.784 59.691 58.000 -0.155 0.000 1.232 344 F CB -0.795 38.054 39.000 -0.253 0.000 0.987 344 F HN 0.297 nan 8.300 nan 0.000 0.475 345 N N 0.053 118.839 118.700 0.144 0.000 2.104 345 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 345 N C 2.036 177.425 175.510 -0.201 0.000 1.024 345 N CA 1.942 54.994 53.050 0.004 0.000 0.853 345 N CB -0.478 38.026 38.487 0.028 0.000 1.008 345 N HN 0.393 nan 8.380 nan 0.000 0.424 346 Q N -0.105 119.646 119.800 -0.082 0.000 2.124 346 Q HA 0.095 4.435 4.340 -0.001 0.000 0.202 346 Q C 2.262 178.244 176.000 -0.029 0.000 0.977 346 Q CA 1.789 57.568 55.803 -0.040 0.000 0.850 346 Q CB -1.172 27.569 28.738 0.006 0.000 0.901 346 Q HN 0.572 nan 8.270 nan 0.000 0.429 347 A N -0.192 122.615 122.820 -0.021 0.000 1.929 347 A HA -0.066 4.254 4.320 -0.001 0.000 0.216 347 A C 2.094 179.682 177.584 0.008 0.000 1.176 347 A CA 1.363 53.390 52.037 -0.016 0.000 0.628 347 A CB -0.866 18.119 19.000 -0.025 0.000 0.816 347 A HN 0.896 nan 8.150 nan 0.000 0.444 348 W N 0.577 121.786 121.300 -0.151 0.000 2.358 348 W HA -0.239 4.420 4.660 -0.001 0.000 0.303 348 W C 1.775 178.279 176.519 -0.024 0.000 1.208 348 W CA 1.826 59.087 57.345 -0.139 0.000 1.274 348 W CB -0.611 28.745 29.460 -0.173 0.000 1.138 348 W HN 0.630 nan 8.180 nan 0.000 0.515 349 H N 0.271 119.144 119.070 -0.329 0.000 2.457 349 H HA -0.205 4.350 4.556 -0.000 0.000 0.297 349 H C 2.188 177.311 175.328 -0.341 0.000 1.092 349 H CA 1.234 57.021 56.048 -0.435 0.000 1.309 349 H CB -0.080 29.575 29.762 -0.178 0.000 1.382 349 H HN 0.098 nan 8.280 nan 0.000 0.535 350 L N 0.761 121.913 121.223 -0.118 0.000 2.046 350 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 350 L C 2.259 179.017 176.870 -0.186 0.000 1.077 350 L CA 1.341 56.101 54.840 -0.134 0.000 0.747 350 L CB -0.173 41.850 42.059 -0.060 0.000 0.896 350 L HN 0.301 nan 8.230 nan 0.000 0.432 351 V N -4.479 115.282 119.914 -0.255 0.000 3.621 351 V HA 0.372 4.492 4.120 -0.001 0.000 0.285 351 V C 2.121 177.973 176.094 -0.405 0.000 1.346 351 V CA 0.559 62.669 62.300 -0.316 0.000 1.104 351 V CB -0.578 30.952 31.823 -0.488 0.000 0.913 351 V HN 0.227 nan 8.190 nan 0.000 0.432 352 A N 2.051 124.501 122.820 -0.615 0.000 1.940 352 A HA -0.253 4.066 4.320 -0.001 0.000 0.219 352 A C 2.068 179.461 177.584 -0.319 0.000 1.176 352 A CA 2.423 53.944 52.037 -0.860 0.000 0.631 352 A CB -1.114 17.180 19.000 -1.176 0.000 0.814 352 A HN 1.040 nan 8.150 nan 0.000 0.446 353 H N -2.139 116.776 119.070 -0.257 0.000 2.421 353 H HA 0.267 4.823 4.556 -0.001 0.000 0.298 353 H C 1.281 176.584 175.328 -0.042 0.000 1.087 353 H CA 1.586 57.559 56.048 -0.125 0.000 1.330 353 H CB -0.268 29.414 29.762 -0.134 0.000 1.388 353 H HN 0.455 nan 8.280 nan 0.000 0.526 354 E N 1.217 120.954 120.200 -0.772 0.000 2.496 354 E HA 0.262 4.612 4.350 -0.001 0.000 0.202 354 E C -0.136 176.410 176.600 -0.090 0.000 1.021 354 E CA 0.090 56.243 56.400 -0.412 0.000 1.015 354 E CB -0.932 28.482 29.700 -0.476 0.000 1.102 354 E HN 0.626 nan 8.360 nan 0.000 0.452 355 C N 2.767 122.052 119.300 -0.025 0.000 2.527 355 C HA 0.626 5.086 4.460 -0.001 0.000 0.396 355 C C -2.009 173.045 174.990 0.107 0.000 1.289 355 C CA -1.866 57.238 59.018 0.143 0.000 2.047 355 C CB 0.674 28.580 27.740 0.275 0.000 2.568 355 C HN 0.491 nan 8.230 nan 0.000 0.573 356 P HA 0.160 nan 4.420 nan 0.000 0.275 356 P C -0.710 176.592 177.300 0.004 0.000 1.227 356 P CA 0.030 63.123 63.100 -0.012 0.000 0.781 356 P CB 0.451 32.089 31.700 -0.104 0.000 0.906 357 N N 1.451 120.067 118.700 -0.141 0.000 2.454 357 N HA -0.048 4.692 4.740 -0.001 0.000 0.254 357 N C 1.028 176.434 175.510 -0.173 0.000 1.228 357 N CA -0.016 52.844 53.050 -0.317 0.000 0.900 357 N CB -0.092 37.839 38.487 -0.927 0.000 1.089 357 N HN 0.531 nan 8.380 nan 0.000 0.449 358 Y N 0.252 120.561 120.300 0.016 0.000 2.529 358 Y HA 0.227 4.776 4.550 -0.001 0.000 0.290 358 Y C -0.158 175.920 175.900 0.296 0.000 1.177 358 Y CA -0.569 57.656 58.100 0.208 0.000 1.305 358 Y CB -0.524 38.132 38.460 0.326 0.000 1.047 358 Y HN 0.325 nan 8.280 nan 0.000 0.522 359 F N -0.711 119.114 119.950 -0.208 0.000 2.551 359 F HA 0.779 5.305 4.527 -0.001 0.000 0.316 359 F C -0.211 175.528 175.800 -0.101 0.000 1.089 359 F CA -2.101 55.792 58.000 -0.178 0.000 0.915 359 F CB 1.345 40.099 39.000 -0.408 0.000 1.186 359 F HN -0.332 nan 8.300 nan 0.000 0.456 360 R N 0.000 120.520 120.500 0.033 0.000 2.786 360 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 360 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 360 R CB 0.000 30.256 30.300 -0.074 0.000 0.687 360 R HN 0.000 nan 8.270 nan 0.000 0.535