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 1zi3_1_A DATA FIRST_RESID 62 DATA SEQUENCE FMVSLPRMVY PQPKVLTPCR KDVLVVTPWL APIVWEGTFN IDILNEQFRL DATA SEQUENCE QNTTIGLTVF AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR DATA SEQUENCE VTLGTGRQLS VLEVXXXXXX XXXXXXXXXX XXXXXERRFL SEVDYLVCVD DATA SEQUENCE VDMEFRDHVG VEILTPLFGT LHPGFYGSSR EAFTYERRPQ SQAYIPKDEG DATA SEQUENCE DFYYLGGFFG GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL DATA SEQUENCE RHKPTKVLSP EYLWDQQLLG WPAVLRKLRF TAVP 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 62 F HA 0.000 nan 4.527 nan 0.000 0.279 62 F C 0.000 175.795 175.800 -0.008 0.000 0.967 62 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 62 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 63 M N 8.386 127.618 119.600 -0.614 0.000 2.101 63 M HA 0.615 5.095 4.480 0.000 0.000 0.340 63 M C -1.128 174.723 176.300 -0.748 0.000 1.057 63 M CA -0.778 54.217 55.300 -0.508 0.000 0.984 63 M CB 0.855 33.278 32.600 -0.296 0.000 1.560 63 M HN 0.462 nan 8.290 nan 0.000 0.435 64 V N 2.581 122.181 119.914 -0.523 0.000 3.237 64 V HA 0.485 4.605 4.120 0.000 0.000 0.305 64 V C 0.388 176.355 176.094 -0.212 0.000 1.096 64 V CA -0.669 61.420 62.300 -0.353 0.000 1.130 64 V CB 0.374 32.129 31.823 -0.114 0.000 1.048 64 V HN 0.880 nan 8.190 nan 0.000 0.484 65 S N 2.636 118.264 115.700 -0.121 0.000 2.562 65 S HA 0.400 4.870 4.470 0.000 0.000 0.281 65 S C -0.000 174.575 174.600 -0.042 0.000 1.333 65 S CA -0.389 57.770 58.200 -0.068 0.000 1.052 65 S CB 0.133 63.318 63.200 -0.024 0.000 0.884 65 S HN 0.594 nan 8.310 nan 0.000 0.506 66 L N 4.427 125.633 121.223 -0.029 0.000 2.436 66 L HA 0.351 4.691 4.340 0.000 0.000 0.265 66 L C -1.393 175.485 176.870 0.013 0.000 1.168 66 L CA -1.494 53.343 54.840 -0.005 0.000 0.815 66 L CB -0.009 42.056 42.059 0.010 0.000 1.109 66 L HN 0.472 nan 8.230 nan 0.000 0.462 67 P HA 0.171 nan 4.420 nan 0.000 0.281 67 P C -1.033 176.291 177.300 0.040 0.000 1.281 67 P CA -0.907 62.209 63.100 0.026 0.000 0.811 67 P CB 0.681 32.396 31.700 0.025 0.000 1.154 68 R N 0.951 121.469 120.500 0.031 0.000 2.585 68 R HA 0.245 4.585 4.340 0.000 0.000 0.275 68 R C -0.551 175.780 176.300 0.051 0.000 1.018 68 R CA 0.497 56.615 56.100 0.030 0.000 1.072 68 R CB -0.101 30.206 30.300 0.011 0.000 0.953 68 R HN 0.461 nan 8.270 nan 0.000 0.419 69 M N 4.189 123.831 119.600 0.070 0.000 2.378 69 M HA 0.273 4.753 4.480 0.000 0.000 0.289 69 M C -1.369 174.945 176.300 0.023 0.000 1.136 69 M CA -1.033 54.347 55.300 0.133 0.000 0.917 69 M CB 2.702 35.488 32.600 0.310 0.000 1.669 69 M HN 0.284 nan 8.290 nan 0.000 0.461 70 V N 4.032 123.965 119.914 0.032 0.000 2.328 70 V HA 0.590 4.710 4.120 0.000 0.000 0.278 70 V C -1.205 174.894 176.094 0.008 0.000 1.021 70 V CA -0.445 61.800 62.300 -0.093 0.000 0.838 70 V CB 0.475 32.270 31.823 -0.045 0.000 0.999 70 V HN 0.814 nan 8.190 nan 0.000 0.447 71 Y N 3.442 123.741 120.300 -0.001 0.000 2.638 71 Y HA 0.821 5.371 4.550 -0.000 0.000 0.335 71 Y C -2.883 173.014 175.900 -0.005 0.000 1.155 71 Y CA -3.184 54.914 58.100 -0.003 0.000 1.046 71 Y CB 0.258 38.718 38.460 0.000 0.000 1.303 71 Y HN 0.402 nan 8.280 nan 0.000 0.460 72 P HA 0.040 nan 4.420 nan 0.000 0.264 72 P C -0.904 176.481 177.300 0.142 0.000 1.193 72 P CA -0.157 63.004 63.100 0.101 0.000 0.763 72 P CB 0.621 32.372 31.700 0.085 0.000 0.810 73 Q N 4.598 124.425 119.800 0.046 0.000 2.311 73 Q HA 0.112 4.452 4.340 0.000 0.000 0.272 73 Q C -1.867 174.180 176.000 0.078 0.000 1.012 73 Q CA -1.563 54.272 55.803 0.053 0.000 0.891 73 Q CB 0.289 29.029 28.738 0.003 0.000 1.201 73 Q HN 0.336 nan 8.270 nan 0.000 0.391 74 P HA 0.107 nan 4.420 nan 0.000 0.271 74 P C -1.244 176.082 177.300 0.043 0.000 1.216 74 P CA -0.078 63.064 63.100 0.071 0.000 0.776 74 P CB 0.681 32.428 31.700 0.079 0.000 0.881 75 K N 2.678 123.095 120.400 0.028 0.000 2.292 75 K HA 0.169 4.489 4.320 0.000 0.000 0.270 75 K C 1.287 177.896 176.600 0.015 0.000 1.062 75 K CA -0.769 55.529 56.287 0.017 0.000 0.916 75 K CB 1.202 33.707 32.500 0.009 0.000 1.166 75 K HN 0.115 nan 8.250 nan 0.000 0.458 76 V N 2.707 122.630 119.914 0.016 0.000 2.380 76 V HA -0.225 3.895 4.120 0.000 0.000 0.251 76 V C 1.651 177.750 176.094 0.009 0.000 1.063 76 V CA 1.667 63.975 62.300 0.014 0.000 1.055 76 V CB -0.345 31.486 31.823 0.014 0.000 0.657 76 V HN 0.583 nan 8.190 nan 0.000 0.455 77 L N -0.498 120.729 121.223 0.006 0.000 2.685 77 L HA 0.182 4.522 4.340 0.000 0.000 0.233 77 L C 0.202 177.071 176.870 -0.001 0.000 1.173 77 L CA 0.166 55.008 54.840 0.003 0.000 0.961 77 L CB -0.101 41.959 42.059 0.002 0.000 1.217 77 L HN 0.211 nan 8.230 nan 0.000 0.478 78 T N 1.873 116.427 114.554 -0.001 0.000 2.892 78 T HA 0.317 4.667 4.350 0.000 0.000 0.311 78 T C -2.303 172.393 174.700 -0.007 0.000 1.033 78 T CA -1.062 61.034 62.100 -0.006 0.000 0.991 78 T CB 1.658 70.523 68.868 -0.006 0.000 0.981 78 T HN -0.045 nan 8.240 nan 0.000 0.457 79 P HA 0.077 nan 4.420 nan 0.000 0.267 79 P C 1.120 178.406 177.300 -0.022 0.000 1.200 79 P CA -0.351 62.740 63.100 -0.015 0.000 0.772 79 P CB 0.786 32.473 31.700 -0.022 0.000 0.855 80 C N 4.110 123.399 119.300 -0.019 0.000 2.413 80 C HA -0.039 4.421 4.460 0.000 0.000 0.278 80 C C 1.007 175.967 174.990 -0.050 0.000 1.224 80 C CA 0.814 59.818 59.018 -0.023 0.000 1.732 80 C CB -0.789 26.950 27.740 -0.003 0.000 2.050 80 C HN 0.507 nan 8.230 nan 0.000 0.463 81 R N 0.009 120.466 120.500 -0.072 0.000 2.621 81 R HA 0.299 4.639 4.340 0.000 0.000 0.284 81 R C -0.014 176.217 176.300 -0.115 0.000 0.998 81 R CA -0.361 55.666 56.100 -0.123 0.000 0.895 81 R CB 1.172 31.343 30.300 -0.214 0.000 1.195 81 R HN 0.469 nan 8.270 nan 0.000 0.450 82 K N 0.540 120.875 120.400 -0.108 0.000 2.358 82 K HA 0.017 4.337 4.320 0.000 0.000 0.200 82 K C 0.419 176.959 176.600 -0.100 0.000 1.030 82 K CA 0.324 56.560 56.287 -0.084 0.000 1.097 82 K CB 0.630 33.094 32.500 -0.059 0.000 0.862 82 K HN 0.497 nan 8.250 nan 0.000 0.534 83 D N 0.556 120.866 120.400 -0.151 0.000 2.367 83 D HA -0.033 4.607 4.640 0.000 0.000 0.207 83 D C 0.714 176.879 176.300 -0.225 0.000 1.034 83 D CA 0.130 54.034 54.000 -0.160 0.000 0.861 83 D CB 0.199 40.901 40.800 -0.163 0.000 0.943 83 D HN 0.009 nan 8.370 nan 0.000 0.515 84 V N -2.510 117.209 119.914 -0.325 0.000 3.159 84 V HA 0.534 4.654 4.120 0.000 0.000 0.308 84 V C -0.907 175.057 176.094 -0.218 0.000 1.190 84 V CA -1.516 60.544 62.300 -0.400 0.000 1.037 84 V CB 2.099 33.239 31.823 -1.139 0.000 1.060 84 V HN -0.020 nan 8.190 nan 0.000 0.437 85 L N 3.247 124.456 121.223 -0.024 0.000 2.361 85 L HA 0.557 4.897 4.340 0.000 0.000 0.278 85 L C 0.865 177.839 176.870 0.173 0.000 1.113 85 L CA 0.733 55.627 54.840 0.090 0.000 0.849 85 L CB 1.486 43.656 42.059 0.185 0.000 1.155 85 L HN 0.915 nan 8.230 nan 0.000 0.452 86 V N 3.528 123.510 119.914 0.113 0.000 3.578 86 V HA 0.402 4.522 4.120 0.000 0.000 0.290 86 V C 0.143 176.304 176.094 0.112 0.000 1.376 86 V CA 0.174 62.585 62.300 0.184 0.000 1.083 86 V CB 0.273 32.172 31.823 0.128 0.000 0.911 86 V HN 0.493 nan 8.190 nan 0.000 0.433 87 V N 1.222 121.170 119.914 0.056 0.000 2.891 87 V HA 0.649 4.769 4.120 0.000 0.000 0.304 87 V C 0.145 176.188 176.094 -0.084 0.000 1.171 87 V CA 0.481 62.768 62.300 -0.022 0.000 0.943 87 V CB 2.400 34.213 31.823 -0.017 0.000 1.037 87 V HN 0.668 nan 8.190 nan 0.000 0.427 88 T N 3.776 118.173 114.554 -0.263 0.000 2.816 88 T HA 0.454 4.804 4.350 0.000 0.000 0.282 88 T C -1.938 172.507 174.700 -0.426 0.000 0.993 88 T CA -1.231 60.573 62.100 -0.493 0.000 0.994 88 T CB 1.263 69.302 68.868 -1.381 0.000 1.025 88 T HN 0.522 nan 8.240 nan 0.000 0.529 89 P HA 0.066 nan 4.420 nan 0.000 0.228 89 P C 0.294 177.666 177.300 0.119 0.000 1.151 89 P CA 0.648 63.740 63.100 -0.013 0.000 0.770 89 P CB -0.170 31.606 31.700 0.127 0.000 0.786 90 W N -1.880 119.482 121.300 0.103 0.000 3.067 90 W HA 0.502 5.162 4.660 -0.000 0.000 0.417 90 W C -0.330 176.239 176.519 0.083 0.000 1.029 90 W CA -0.568 56.826 57.345 0.081 0.000 1.992 90 W CB -0.958 28.549 29.460 0.079 0.000 1.122 90 W HN -0.331 nan 8.180 nan 0.000 0.681 91 L N 0.625 121.813 121.223 -0.058 0.000 3.717 91 L HA -0.253 4.087 4.340 0.000 0.000 0.411 91 L C 0.511 177.359 176.870 -0.037 0.000 1.233 91 L CA 0.600 55.419 54.840 -0.034 0.000 0.917 91 L CB -2.156 39.935 42.059 0.054 0.000 1.902 91 L HN 0.407 nan 8.230 nan 0.000 0.894 92 A N -0.490 122.215 122.820 -0.191 0.000 2.292 92 A HA 0.789 5.109 4.320 0.000 0.000 0.319 92 A C -2.205 175.327 177.584 -0.086 0.000 1.206 92 A CA -1.430 50.574 52.037 -0.054 0.000 0.835 92 A CB 0.718 19.754 19.000 0.059 0.000 1.164 92 A HN 0.009 nan 8.150 nan 0.000 0.505 93 P HA 0.243 nan 4.420 nan 0.000 0.271 93 P C -0.777 176.496 177.300 -0.045 0.000 1.218 93 P CA 0.240 63.329 63.100 -0.018 0.000 0.780 93 P CB 0.497 32.195 31.700 -0.002 0.000 0.901 94 I N 2.502 123.068 120.570 -0.007 0.000 2.328 94 I HA 0.155 4.325 4.170 0.000 0.000 0.287 94 I C -0.230 175.870 176.117 -0.027 0.000 1.012 94 I CA -1.017 60.246 61.300 -0.061 0.000 1.195 94 I CB 1.372 39.399 38.000 0.044 0.000 1.350 94 I HN -0.031 nan 8.210 nan 0.000 0.464 95 V N 6.394 126.182 119.914 -0.209 0.000 2.397 95 V HA 0.083 4.203 4.120 0.000 0.000 0.262 95 V C -0.568 175.478 176.094 -0.080 0.000 1.047 95 V CA -0.044 62.188 62.300 -0.114 0.000 1.003 95 V CB -0.676 30.950 31.823 -0.327 0.000 1.037 95 V HN 0.569 nan 8.190 nan 0.000 0.480 96 W N 1.950 123.368 121.300 0.195 0.000 2.882 96 W HA 0.579 5.239 4.660 0.000 0.000 0.345 96 W C 0.131 176.758 176.519 0.180 0.000 1.125 96 W CA -1.019 56.423 57.345 0.162 0.000 1.167 96 W CB 1.131 30.622 29.460 0.053 0.000 1.431 96 W HN 0.426 nan 8.180 nan 0.000 0.543 97 E N 0.650 121.054 120.200 0.340 0.000 2.415 97 E HA 0.375 4.725 4.350 0.000 0.000 0.263 97 E C 1.018 177.592 176.600 -0.045 0.000 0.995 97 E CA 1.877 58.309 56.400 0.053 0.000 0.915 97 E CB 0.434 30.155 29.700 0.034 0.000 0.951 97 E HN 0.681 nan 8.360 nan 0.000 0.449 98 G N 2.844 111.482 108.800 -0.270 0.000 2.213 98 G HA2 -0.322 3.638 3.960 0.000 0.000 0.226 98 G HA3 -0.322 3.638 3.960 0.000 0.000 0.226 98 G C 0.981 175.802 174.900 -0.131 0.000 0.992 98 G CA 0.727 45.714 45.100 -0.188 0.000 0.632 98 G HN 0.820 nan 8.290 nan 0.000 0.511 99 T N -1.201 113.324 114.554 -0.049 0.000 3.067 99 T HA 0.536 4.886 4.350 0.000 0.000 0.257 99 T C 0.727 175.508 174.700 0.136 0.000 1.105 99 T CA 1.028 63.185 62.100 0.095 0.000 1.104 99 T CB -0.172 68.845 68.868 0.249 0.000 0.925 99 T HN 1.343 nan 8.240 nan 0.000 0.498 100 F N -0.119 119.839 119.950 0.013 0.000 2.588 100 F HA 0.701 5.228 4.527 0.000 0.000 0.314 100 F C -0.805 174.967 175.800 -0.047 0.000 1.069 100 F CA -2.028 55.961 58.000 -0.017 0.000 0.931 100 F CB 1.070 40.063 39.000 -0.013 0.000 1.260 100 F HN -0.213 nan 8.300 nan 0.000 0.465 101 N N 2.877 121.633 118.700 0.093 0.000 2.485 101 N HA 0.152 4.892 4.740 0.000 0.000 0.243 101 N C 0.373 175.943 175.510 0.100 0.000 0.987 101 N CA -0.276 52.759 53.050 -0.025 0.000 0.940 101 N CB 1.268 39.656 38.487 -0.166 0.000 1.122 101 N HN 0.928 nan 8.380 nan 0.000 0.509 102 I N 3.397 124.056 120.570 0.149 0.000 2.454 102 I HA -0.166 4.004 4.170 0.000 0.000 0.254 102 I C 1.278 177.441 176.117 0.077 0.000 1.156 102 I CA 1.259 62.663 61.300 0.173 0.000 1.433 102 I CB 0.049 38.107 38.000 0.096 0.000 1.082 102 I HN 0.498 nan 8.210 nan 0.000 0.432 103 D N 0.370 120.782 120.400 0.019 0.000 2.117 103 D HA -0.150 4.490 4.640 0.000 0.000 0.198 103 D C 2.334 178.637 176.300 0.006 0.000 0.982 103 D CA 1.610 55.618 54.000 0.014 0.000 0.828 103 D CB -0.166 40.635 40.800 0.001 0.000 0.967 103 D HN 0.385 nan 8.370 nan 0.000 0.464 104 I N 0.804 121.338 120.570 -0.060 0.000 2.179 104 I HA -0.236 3.934 4.170 0.000 0.000 0.242 104 I C 2.508 178.639 176.117 0.024 0.000 1.088 104 I CA 0.753 62.011 61.300 -0.071 0.000 1.357 104 I CB -0.222 37.664 38.000 -0.190 0.000 1.051 104 I HN -0.046 nan 8.210 nan 0.000 0.409 105 L N 0.375 121.641 121.223 0.072 0.000 2.046 105 L HA -0.219 4.121 4.340 0.000 0.000 0.208 105 L C 2.349 179.379 176.870 0.267 0.000 1.077 105 L CA 1.198 56.142 54.840 0.173 0.000 0.747 105 L CB -0.800 41.338 42.059 0.133 0.000 0.896 105 L HN 0.323 nan 8.230 nan 0.000 0.432 106 N N -0.214 118.604 118.700 0.198 0.000 2.104 106 N HA -0.180 4.560 4.740 0.000 0.000 0.190 106 N C 1.802 177.455 175.510 0.237 0.000 1.024 106 N CA 1.095 54.308 53.050 0.271 0.000 0.853 106 N CB -0.124 38.471 38.487 0.181 0.000 1.008 106 N HN 0.315 nan 8.380 nan 0.000 0.424 107 E N 1.269 121.546 120.200 0.128 0.000 2.051 107 E HA -0.160 4.190 4.350 0.000 0.000 0.192 107 E C 1.955 178.595 176.600 0.066 0.000 0.991 107 E CA 0.900 57.346 56.400 0.077 0.000 0.799 107 E CB -0.244 29.481 29.700 0.041 0.000 0.748 107 E HN 0.518 nan 8.360 nan 0.000 0.449 108 Q N -0.613 119.213 119.800 0.043 0.000 2.061 108 Q HA -0.151 4.189 4.340 0.000 0.000 0.204 108 Q C 2.123 178.042 176.000 -0.134 0.000 0.984 108 Q CA 1.442 57.194 55.803 -0.085 0.000 0.846 108 Q CB -0.223 28.410 28.738 -0.175 0.000 0.902 108 Q HN 0.245 nan 8.270 nan 0.000 0.421 109 F N -0.115 119.859 119.950 0.039 0.000 2.293 109 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 109 F C 2.378 178.260 175.800 0.137 0.000 1.089 109 F CA 0.531 58.565 58.000 0.057 0.000 1.377 109 F CB 0.117 39.083 39.000 -0.058 0.000 1.051 109 F HN -0.088 nan 8.300 nan 0.000 0.511 110 R N 0.421 121.112 120.500 0.317 0.000 2.092 110 R HA -0.010 4.330 4.340 0.000 0.000 0.231 110 R C 2.149 178.505 176.300 0.095 0.000 1.119 110 R CA 0.847 57.053 56.100 0.178 0.000 0.970 110 R CB -1.059 29.271 30.300 0.050 0.000 0.864 110 R HN 0.336 nan 8.270 nan 0.000 0.440 111 L N 0.927 122.184 121.223 0.057 0.000 2.362 111 L HA -0.124 4.216 4.340 0.000 0.000 0.219 111 L C 1.837 178.716 176.870 0.015 0.000 1.134 111 L CA 0.948 55.798 54.840 0.016 0.000 0.807 111 L CB -0.171 41.874 42.059 -0.023 0.000 0.927 111 L HN 0.082 nan 8.230 nan 0.000 0.447 112 Q N -0.476 119.345 119.800 0.034 0.000 2.319 112 Q HA 0.071 4.411 4.340 0.000 0.000 0.202 112 Q C 0.011 176.065 176.000 0.090 0.000 0.896 112 Q CA -0.032 55.796 55.803 0.041 0.000 0.942 112 Q CB 0.416 29.163 28.738 0.015 0.000 1.083 112 Q HN 0.431 nan 8.270 nan 0.000 0.510 113 N N 1.525 120.290 118.700 0.109 0.000 2.738 113 N HA -0.115 4.625 4.740 0.000 0.000 0.249 113 N C -0.854 174.745 175.510 0.149 0.000 1.047 113 N CA 0.871 53.988 53.050 0.112 0.000 0.707 113 N CB -1.587 36.946 38.487 0.078 0.000 0.937 113 N HN 0.159 nan 8.380 nan 0.000 0.545 114 T N 1.072 115.758 114.554 0.220 0.000 2.902 114 T HA 0.183 4.533 4.350 0.000 0.000 0.301 114 T C 0.798 175.620 174.700 0.204 0.000 1.012 114 T CA 0.412 62.670 62.100 0.262 0.000 1.151 114 T CB 0.839 69.936 68.868 0.381 0.000 0.946 114 T HN 0.082 nan 8.240 nan 0.000 0.542 115 T N 4.104 118.773 114.554 0.190 0.000 2.792 115 T HA 0.546 4.896 4.350 0.000 0.000 0.280 115 T C -0.217 174.588 174.700 0.176 0.000 0.990 115 T CA -0.536 61.656 62.100 0.154 0.000 0.960 115 T CB 0.523 69.479 68.868 0.147 0.000 0.939 115 T HN 0.303 nan 8.240 nan 0.000 0.439 116 I N 2.566 123.209 120.570 0.122 0.000 2.354 116 I HA 0.542 4.712 4.170 0.000 0.000 0.292 116 I C 0.858 177.078 176.117 0.172 0.000 0.989 116 I CA -0.343 61.040 61.300 0.138 0.000 1.188 116 I CB 1.563 39.562 38.000 -0.001 0.000 1.342 116 I HN 0.696 nan 8.210 nan 0.000 0.457 117 G N 5.833 114.754 108.800 0.202 0.000 2.332 117 G HA2 0.596 4.556 3.960 0.000 0.000 0.310 117 G HA3 0.596 4.556 3.960 0.000 0.000 0.310 117 G C -1.324 173.688 174.900 0.187 0.000 1.123 117 G CA -0.371 44.882 45.100 0.256 0.000 0.873 117 G HN 0.452 nan 8.290 nan 0.000 0.460 118 L N 2.860 124.192 121.223 0.182 0.000 2.319 118 L HA 0.660 5.000 4.340 0.000 0.000 0.281 118 L C 0.472 177.471 176.870 0.215 0.000 1.005 118 L CA -0.524 54.367 54.840 0.086 0.000 0.828 118 L CB 1.752 43.735 42.059 -0.127 0.000 1.227 118 L HN 0.608 nan 8.230 nan 0.000 0.415 119 T N 2.756 117.391 114.554 0.135 0.000 2.859 119 T HA 0.831 5.181 4.350 0.000 0.000 0.281 119 T C -0.379 174.400 174.700 0.131 0.000 1.005 119 T CA -0.397 61.831 62.100 0.214 0.000 1.025 119 T CB 1.551 70.531 68.868 0.187 0.000 0.977 119 T HN 0.862 nan 8.240 nan 0.000 0.458 120 V N -0.248 119.741 119.914 0.125 0.000 3.012 120 V HA 0.818 4.938 4.120 0.000 0.000 0.307 120 V C -1.668 174.436 176.094 0.017 0.000 1.166 120 V CA -1.405 60.905 62.300 0.017 0.000 0.974 120 V CB 1.573 33.225 31.823 -0.284 0.000 1.040 120 V HN 0.828 nan 8.190 nan 0.000 0.428 121 F N 2.461 122.395 119.950 -0.027 0.000 2.426 121 F HA 0.872 5.399 4.527 0.000 0.000 0.348 121 F C 0.600 176.383 175.800 -0.029 0.000 1.124 121 F CA -0.329 57.687 58.000 0.027 0.000 1.008 121 F CB 2.127 41.101 39.000 -0.043 0.000 1.139 121 F HN 0.922 nan 8.300 nan 0.000 0.452 122 A N 5.722 128.633 122.820 0.152 0.000 2.483 122 A HA 0.714 5.034 4.320 0.000 0.000 0.308 122 A C -1.017 176.689 177.584 0.205 0.000 1.291 122 A CA -0.458 51.675 52.037 0.160 0.000 0.774 122 A CB -0.053 19.011 19.000 0.107 0.000 1.134 122 A HN 0.500 nan 8.150 nan 0.000 0.471 123 I N 1.899 122.631 120.570 0.270 0.000 2.460 123 I HA 0.397 4.567 4.170 0.000 0.000 0.298 123 I C 0.869 177.129 176.117 0.237 0.000 0.989 123 I CA -0.295 61.146 61.300 0.234 0.000 1.173 123 I CB 1.149 39.280 38.000 0.220 0.000 1.338 123 I HN 0.911 nan 8.210 nan 0.000 0.456 124 K N 3.331 123.814 120.400 0.140 0.000 1.779 124 K HA -0.286 4.034 4.320 0.000 0.000 0.128 124 K C 1.429 178.060 176.600 0.053 0.000 1.288 124 K CA 1.908 58.243 56.287 0.080 0.000 0.398 124 K CB -0.905 31.630 32.500 0.060 0.000 0.609 124 K HN 0.690 nan 8.250 nan 0.000 0.874 125 K N 1.277 121.659 120.400 -0.030 0.000 2.211 125 K HA -0.178 4.142 4.320 0.000 0.000 0.204 125 K C 1.931 178.504 176.600 -0.046 0.000 1.047 125 K CA 2.199 58.426 56.287 -0.099 0.000 0.935 125 K CB -0.521 31.861 32.500 -0.195 0.000 0.728 125 K HN 0.518 nan 8.250 nan 0.000 0.452 126 Y N 2.219 122.629 120.300 0.184 0.000 2.574 126 Y HA -0.108 4.442 4.550 0.000 0.000 0.294 126 Y C 2.409 178.461 175.900 0.253 0.000 1.142 126 Y CA 0.789 59.087 58.100 0.329 0.000 1.314 126 Y CB -0.629 37.958 38.460 0.211 0.000 0.991 126 Y HN 0.044 nan 8.280 nan 0.000 0.555 127 V N -2.658 117.397 119.914 0.236 0.000 2.720 127 V HA -0.172 3.948 4.120 0.000 0.000 0.256 127 V C 2.190 178.333 176.094 0.083 0.000 1.082 127 V CA 1.430 63.815 62.300 0.141 0.000 1.101 127 V CB -1.337 30.533 31.823 0.078 0.000 0.693 127 V HN 0.275 nan 8.190 nan 0.000 0.479 128 A N -0.433 122.386 122.820 -0.002 0.000 2.172 128 A HA 0.119 4.439 4.320 0.000 0.000 0.216 128 A C 1.757 179.218 177.584 -0.204 0.000 1.154 128 A CA 1.343 53.284 52.037 -0.160 0.000 0.701 128 A CB -0.777 18.030 19.000 -0.320 0.000 0.789 128 A HN 0.592 nan 8.150 nan 0.000 0.465 129 F N -0.724 119.278 119.950 0.087 0.000 2.754 129 F HA 0.204 4.731 4.527 -0.000 0.000 0.297 129 F C 1.739 177.613 175.800 0.123 0.000 1.122 129 F CA 0.077 58.141 58.000 0.106 0.000 1.400 129 F CB -0.216 38.862 39.000 0.130 0.000 1.117 129 F HN 0.090 nan 8.300 nan 0.000 0.587 130 L N 0.143 121.507 121.223 0.235 0.000 2.012 130 L HA -0.273 4.067 4.340 0.000 0.000 0.210 130 L C 2.610 179.594 176.870 0.190 0.000 1.073 130 L CA 1.592 56.544 54.840 0.187 0.000 0.748 130 L CB -0.541 41.575 42.059 0.094 0.000 0.891 130 L HN 0.090 nan 8.230 nan 0.000 0.431 131 K N 0.227 120.699 120.400 0.120 0.000 2.009 131 K HA -0.264 4.056 4.320 0.000 0.000 0.210 131 K C 2.145 178.815 176.600 0.117 0.000 1.049 131 K CA 1.798 58.135 56.287 0.083 0.000 0.929 131 K CB -0.231 32.296 32.500 0.044 0.000 0.714 131 K HN 0.065 nan 8.250 nan 0.000 0.440 132 L N 0.617 121.934 121.223 0.155 0.000 2.046 132 L HA -0.093 4.247 4.340 0.000 0.000 0.208 132 L C 2.039 179.044 176.870 0.226 0.000 1.077 132 L CA 1.511 56.453 54.840 0.170 0.000 0.747 132 L CB -0.643 41.525 42.059 0.182 0.000 0.896 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 F N -0.293 119.752 119.950 0.159 0.000 2.069 133 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 133 F C 2.063 177.974 175.800 0.184 0.000 1.113 133 F CA 2.079 60.203 58.000 0.208 0.000 1.214 133 F CB -0.316 38.789 39.000 0.175 0.000 0.978 133 F HN 0.032 nan 8.300 nan 0.000 0.474 134 L N -0.064 121.263 121.223 0.173 0.000 2.056 134 L HA -0.182 4.158 4.340 0.000 0.000 0.207 134 L C 2.416 179.218 176.870 -0.114 0.000 1.078 134 L CA 1.596 56.374 54.840 -0.103 0.000 0.749 134 L CB -0.844 41.126 42.059 -0.149 0.000 0.901 134 L HN 0.197 nan 8.230 nan 0.000 0.433 135 E N -0.172 120.016 120.200 -0.020 0.000 2.077 135 E HA -0.219 4.131 4.350 0.000 0.000 0.193 135 E C 2.161 178.761 176.600 -0.000 0.000 0.989 135 E CA 2.002 58.396 56.400 -0.009 0.000 0.800 135 E CB -0.098 29.617 29.700 0.024 0.000 0.746 135 E HN 0.601 nan 8.360 nan 0.000 0.452 136 T N -1.175 113.414 114.554 0.058 0.000 2.904 136 T HA 0.063 4.413 4.350 0.000 0.000 0.267 136 T C 2.042 176.773 174.700 0.050 0.000 1.059 136 T CA 0.790 62.980 62.100 0.149 0.000 1.137 136 T CB -0.053 69.003 68.868 0.313 0.000 0.879 136 T HN 0.137 nan 8.240 nan 0.000 0.467 137 A N 1.880 124.609 122.820 -0.151 0.000 1.930 137 A HA -0.061 4.259 4.320 0.000 0.000 0.217 137 A C 2.428 179.886 177.584 -0.210 0.000 1.175 137 A CA 1.227 52.927 52.037 -0.562 0.000 0.627 137 A CB -0.522 18.158 19.000 -0.532 0.000 0.815 137 A HN 0.403 nan 8.150 nan 0.000 0.443 138 E N 0.188 120.341 120.200 -0.077 0.000 2.204 138 E HA -0.143 4.207 4.350 0.000 0.000 0.195 138 E C 1.743 178.281 176.600 -0.104 0.000 0.990 138 E CA 1.148 57.533 56.400 -0.026 0.000 0.821 138 E CB -0.152 29.537 29.700 -0.018 0.000 0.750 138 E HN 0.680 nan 8.360 nan 0.000 0.477 139 K N -0.779 119.509 120.400 -0.187 0.000 2.284 139 K HA 0.026 4.346 4.320 0.000 0.000 0.198 139 K C 1.476 177.773 176.600 -0.504 0.000 1.048 139 K CA 0.578 56.650 56.287 -0.359 0.000 0.987 139 K CB 0.335 32.538 32.500 -0.495 0.000 0.800 139 K HN 0.172 nan 8.250 nan 0.000 0.486 140 H N -1.969 117.052 119.070 -0.082 0.000 3.457 140 H HA 0.102 4.658 4.556 0.000 0.000 0.255 140 H C -0.556 174.637 175.328 -0.226 0.000 1.082 140 H CA -0.293 55.703 56.048 -0.086 0.000 1.189 140 H CB 0.429 30.219 29.762 0.047 0.000 1.511 140 H HN -0.027 nan 8.280 nan 0.000 0.527 141 F N 3.587 123.255 119.950 -0.470 0.000 2.371 141 F HA 0.250 4.777 4.527 -0.000 0.000 0.363 141 F C 0.718 176.314 175.800 -0.339 0.000 1.122 141 F CA -0.683 56.983 58.000 -0.558 0.000 1.129 141 F CB 0.420 38.861 39.000 -0.932 0.000 1.173 141 F HN -0.045 nan 8.300 nan 0.000 0.489 142 M N 4.766 123.860 119.600 -0.844 0.000 2.503 142 M HA -0.190 4.290 4.480 0.000 0.000 0.199 142 M C -0.438 175.741 176.300 -0.201 0.000 0.466 142 M CA 0.340 55.266 55.300 -0.624 0.000 0.510 142 M CB -2.900 29.158 32.600 -0.903 0.000 1.858 142 M HN 0.166 nan 8.290 nan 0.000 0.799 143 V N 0.446 120.279 119.914 -0.135 0.000 2.617 143 V HA 0.340 4.460 4.120 0.000 0.000 0.304 143 V C 1.715 177.787 176.094 -0.037 0.000 1.040 143 V CA 1.603 63.866 62.300 -0.062 0.000 1.149 143 V CB 0.675 32.473 31.823 -0.042 0.000 0.914 143 V HN 0.943 nan 8.190 nan 0.000 0.487 144 G N 3.686 112.431 108.800 -0.091 0.000 2.232 144 G HA2 -0.175 3.785 3.960 0.000 0.000 0.226 144 G HA3 -0.175 3.785 3.960 0.000 0.000 0.226 144 G C -0.051 174.635 174.900 -0.356 0.000 0.996 144 G CA 0.150 45.124 45.100 -0.210 0.000 0.626 144 G HN 0.802 nan 8.290 nan 0.000 0.509 145 H N 0.014 119.028 119.070 -0.094 0.000 2.615 145 H HA 0.761 5.316 4.556 -0.000 0.000 0.346 145 H C 0.591 175.871 175.328 -0.080 0.000 1.200 145 H CA -0.744 55.255 56.048 -0.082 0.000 1.264 145 H CB 0.662 30.348 29.762 -0.125 0.000 1.699 145 H HN 0.217 nan 8.280 nan 0.000 0.567 146 R N 0.816 121.368 120.500 0.086 0.000 2.347 146 R HA 0.379 4.719 4.340 0.000 0.000 0.304 146 R C -0.997 175.309 176.300 0.011 0.000 1.072 146 R CA -0.287 55.833 56.100 0.033 0.000 0.980 146 R CB 0.510 30.842 30.300 0.053 0.000 0.986 146 R HN 0.184 nan 8.270 nan 0.000 0.448 147 V N 2.883 122.769 119.914 -0.047 0.000 2.656 147 V HA 0.219 4.339 4.120 0.000 0.000 0.307 147 V C -0.811 175.200 176.094 -0.140 0.000 1.051 147 V CA -0.772 61.463 62.300 -0.108 0.000 0.893 147 V CB 1.829 33.513 31.823 -0.232 0.000 0.999 147 V HN 0.785 nan 8.190 nan 0.000 0.426 148 H N 3.655 122.597 119.070 -0.213 0.000 2.800 148 H HA 0.538 5.094 4.556 -0.000 0.000 0.322 148 H C -1.409 173.688 175.328 -0.385 0.000 0.979 148 H CA -0.579 55.301 56.048 -0.279 0.000 1.277 148 H CB 0.880 30.522 29.762 -0.200 0.000 1.484 148 H HN 0.625 nan 8.280 nan 0.000 0.512 149 Y N 3.822 124.124 120.300 0.004 0.000 2.304 149 Y HA 0.141 4.691 4.550 -0.000 0.000 0.328 149 Y C -0.659 175.109 175.900 -0.220 0.000 1.123 149 Y CA -0.292 57.791 58.100 -0.028 0.000 1.218 149 Y CB 0.661 39.130 38.460 0.017 0.000 1.207 149 Y HN 0.572 nan 8.280 nan 0.000 0.495 150 Y N 1.570 121.996 120.300 0.209 0.000 2.376 150 Y HA 0.456 5.006 4.550 -0.000 0.000 0.326 150 Y C -0.755 175.074 175.900 -0.118 0.000 0.970 150 Y CA -1.083 57.009 58.100 -0.014 0.000 1.248 150 Y CB 1.190 39.684 38.460 0.058 0.000 1.117 150 Y HN 0.246 nan 8.280 nan 0.000 0.476 151 V N 5.282 125.130 119.914 -0.112 0.000 2.333 151 V HA 0.280 4.400 4.120 0.000 0.000 0.274 151 V C -0.547 175.363 176.094 -0.308 0.000 1.028 151 V CA -0.784 61.438 62.300 -0.130 0.000 0.851 151 V CB -0.033 31.748 31.823 -0.070 0.000 1.000 151 V HN 0.455 nan 8.190 nan 0.000 0.456 152 F N 3.395 123.168 119.950 -0.295 0.000 2.404 152 F HA 0.625 5.152 4.527 0.000 0.000 0.358 152 F C 0.636 176.333 175.800 -0.172 0.000 1.120 152 F CA 0.056 57.850 58.000 -0.344 0.000 1.144 152 F CB 1.664 40.142 39.000 -0.869 0.000 1.133 152 F HN 0.458 nan 8.300 nan 0.000 0.495 153 T N 1.120 115.709 114.554 0.059 0.000 2.843 153 T HA 0.228 4.578 4.350 0.000 0.000 0.302 153 T C -0.062 174.686 174.700 0.080 0.000 1.232 153 T CA -0.740 61.409 62.100 0.082 0.000 1.009 153 T CB 1.281 70.177 68.868 0.047 0.000 1.254 153 T HN 0.620 nan 8.240 nan 0.000 0.504 154 D N 1.299 121.752 120.400 0.088 0.000 2.349 154 D HA 0.088 4.728 4.640 0.000 0.000 0.214 154 D C 0.279 176.609 176.300 0.049 0.000 1.063 154 D CA 0.143 54.186 54.000 0.072 0.000 0.847 154 D CB 0.334 41.182 40.800 0.081 0.000 0.933 154 D HN 0.562 nan 8.370 nan 0.000 0.513 155 Q N 0.350 120.177 119.800 0.044 0.000 3.075 155 Q HA 0.249 4.589 4.340 0.000 0.000 0.318 155 Q C -2.159 173.852 176.000 0.017 0.000 0.907 155 Q CA -1.575 54.246 55.803 0.029 0.000 0.882 155 Q CB 2.000 30.758 28.738 0.033 0.000 1.386 155 Q HN -0.038 nan 8.270 nan 0.000 0.408 156 P HA -0.275 nan 4.420 nan 0.000 0.216 156 P C 1.056 178.353 177.300 -0.006 0.000 1.157 156 P CA 1.663 64.761 63.100 -0.005 0.000 0.880 156 P CB 0.292 31.988 31.700 -0.008 0.000 0.791 157 A N -0.729 122.089 122.820 -0.002 0.000 2.172 157 A HA 0.047 4.367 4.320 0.000 0.000 0.216 157 A C 2.109 179.691 177.584 -0.003 0.000 1.154 157 A CA 1.533 53.568 52.037 -0.004 0.000 0.701 157 A CB -1.266 17.732 19.000 -0.003 0.000 0.789 157 A HN 0.220 nan 8.150 nan 0.000 0.465 158 A N -0.637 122.184 122.820 0.001 0.000 2.218 158 A HA 0.408 4.728 4.320 0.000 0.000 0.209 158 A C 0.769 178.355 177.584 0.003 0.000 1.168 158 A CA 0.067 52.105 52.037 0.003 0.000 0.804 158 A CB -0.290 18.715 19.000 0.009 0.000 0.834 158 A HN 0.211 nan 8.150 nan 0.000 0.482 159 V N 3.539 123.453 119.914 -0.001 0.000 2.529 159 V HA 0.135 4.255 4.120 0.000 0.000 0.292 159 V C -1.679 174.409 176.094 -0.009 0.000 1.028 159 V CA -1.179 61.118 62.300 -0.004 0.000 1.074 159 V CB 0.399 32.213 31.823 -0.016 0.000 0.958 159 V HN 0.434 nan 8.190 nan 0.000 0.481 160 P HA 0.164 nan 4.420 nan 0.000 0.275 160 P C -0.496 176.792 177.300 -0.020 0.000 1.228 160 P CA -0.674 62.420 63.100 -0.010 0.000 0.786 160 P CB 0.781 32.480 31.700 -0.001 0.000 0.927 161 R N 2.210 122.698 120.500 -0.020 0.000 2.429 161 R HA 0.311 4.651 4.340 0.000 0.000 0.302 161 R C -0.741 175.543 176.300 -0.027 0.000 1.268 161 R CA -0.340 55.745 56.100 -0.024 0.000 1.090 161 R CB -0.378 29.910 30.300 -0.019 0.000 1.102 161 R HN 0.253 nan 8.270 nan 0.000 0.522 162 V N 3.773 123.662 119.914 -0.041 0.000 2.481 162 V HA 0.176 4.296 4.120 0.000 0.000 0.286 162 V C 0.370 176.439 176.094 -0.043 0.000 1.042 162 V CA -0.555 61.717 62.300 -0.047 0.000 0.928 162 V CB 1.845 33.621 31.823 -0.079 0.000 0.986 162 V HN 0.682 nan 8.190 nan 0.000 0.462 163 T N 6.976 121.512 114.554 -0.030 0.000 2.779 163 T HA 0.463 4.813 4.350 0.000 0.000 0.296 163 T C -0.135 174.555 174.700 -0.017 0.000 0.938 163 T CA -0.008 62.079 62.100 -0.022 0.000 1.119 163 T CB 0.002 68.860 68.868 -0.017 0.000 0.891 163 T HN 0.336 nan 8.240 nan 0.000 0.526 164 L N 2.359 123.579 121.223 -0.006 0.000 2.331 164 L HA 0.649 4.989 4.340 0.000 0.000 0.275 164 L C 1.212 178.090 176.870 0.014 0.000 1.022 164 L CA -1.216 53.637 54.840 0.022 0.000 0.812 164 L CB 1.208 43.300 42.059 0.055 0.000 1.257 164 L HN 0.694 nan 8.230 nan 0.000 0.435 165 G N 0.038 108.850 108.800 0.019 0.000 2.634 165 G HA2 0.220 4.180 3.960 0.000 0.000 0.255 165 G HA3 0.220 4.180 3.960 0.000 0.000 0.255 165 G C -0.069 174.828 174.900 -0.005 0.000 1.205 165 G CA -0.232 44.867 45.100 -0.000 0.000 0.884 165 G HN 0.520 nan 8.290 nan 0.000 0.549 166 T N -1.136 113.409 114.554 -0.015 0.000 2.932 166 T HA 0.388 4.738 4.350 0.000 0.000 0.312 166 T C 1.634 176.319 174.700 -0.024 0.000 1.071 166 T CA 1.751 63.840 62.100 -0.020 0.000 1.128 166 T CB 0.014 68.870 68.868 -0.021 0.000 0.984 166 T HN 2.046 nan 8.240 nan 0.000 0.549 167 G N 3.733 112.517 108.800 -0.028 0.000 2.162 167 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 167 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 167 G C 0.072 174.947 174.900 -0.042 0.000 0.976 167 G CA 0.384 45.465 45.100 -0.032 0.000 0.655 167 G HN 0.863 nan 8.290 nan 0.000 0.533 168 R N 0.104 120.582 120.500 -0.038 0.000 2.599 168 R HA 0.644 4.984 4.340 0.000 0.000 0.295 168 R C 0.059 176.335 176.300 -0.040 0.000 0.963 168 R CA -0.612 55.465 56.100 -0.039 0.000 0.883 168 R CB 1.560 31.874 30.300 0.025 0.000 1.171 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.686 122.422 119.800 -0.106 0.000 2.495 169 Q HA 0.653 4.993 4.340 0.000 0.000 0.287 169 Q C -1.607 174.351 176.000 -0.069 0.000 1.078 169 Q CA -1.075 54.634 55.803 -0.156 0.000 0.793 169 Q CB 2.433 30.952 28.738 -0.365 0.000 1.459 169 Q HN 0.541 nan 8.270 nan 0.000 0.422 170 L N 0.871 122.068 121.223 -0.044 0.000 2.408 170 L HA 0.671 5.011 4.340 0.000 0.000 0.268 170 L C -1.536 175.327 176.870 -0.012 0.000 0.986 170 L CA -0.379 54.490 54.840 0.048 0.000 0.820 170 L CB 2.575 44.658 42.059 0.040 0.000 1.303 170 L HN 0.831 nan 8.230 nan 0.000 0.411 171 S N 3.076 118.781 115.700 0.008 0.000 2.502 171 S HA 0.579 5.049 4.470 0.000 0.000 0.304 171 S C -0.774 173.785 174.600 -0.069 0.000 1.097 171 S CA -0.522 57.679 58.200 0.002 0.000 1.045 171 S CB 1.953 65.208 63.200 0.091 0.000 1.019 171 S HN 0.371 nan 8.310 nan 0.000 0.481 172 V N 4.792 124.659 119.914 -0.078 0.000 2.383 172 V HA 0.399 4.519 4.120 0.000 0.000 0.275 172 V C -0.733 175.267 176.094 -0.157 0.000 1.036 172 V CA -0.627 61.603 62.300 -0.117 0.000 0.889 172 V CB 0.909 32.690 31.823 -0.070 0.000 0.985 172 V HN 0.631 nan 8.190 nan 0.000 0.459 173 L N 4.526 125.580 121.223 -0.282 0.000 2.298 173 L HA 0.517 4.857 4.340 0.000 0.000 0.284 173 L C 0.199 176.988 176.870 -0.135 0.000 1.013 173 L CA -0.159 54.514 54.840 -0.279 0.000 0.824 173 L CB 1.336 43.031 42.059 -0.607 0.000 1.221 173 L HN 0.733 nan 8.230 nan 0.000 0.418 174 E N 2.468 122.641 120.200 -0.045 0.000 2.354 174 E HA 0.453 4.803 4.350 0.000 0.000 0.269 174 E C -0.560 176.080 176.600 0.067 0.000 1.036 174 E CA -0.369 56.039 56.400 0.012 0.000 0.876 174 E CB 1.473 31.179 29.700 0.009 0.000 1.009 174 E HN 0.459 nan 8.360 nan 0.000 0.416 198 R N 1.973 122.415 120.500 -0.096 0.000 2.237 198 R HA 0.056 4.396 4.340 0.000 0.000 0.219 198 R C 2.320 178.581 176.300 -0.066 0.000 1.080 198 R CA 1.345 57.416 56.100 -0.049 0.000 0.995 198 R CB -0.079 30.198 30.300 -0.038 0.000 0.875 198 R HN 0.178 nan 8.270 nan 0.000 0.462 199 R N -0.199 120.201 120.500 -0.166 0.000 2.081 199 R HA -0.147 4.193 4.340 0.000 0.000 0.235 199 R C 1.676 177.916 176.300 -0.100 0.000 1.131 199 R CA 1.623 57.618 56.100 -0.175 0.000 0.960 199 R CB -0.339 29.777 30.300 -0.307 0.000 0.856 199 R HN 0.262 nan 8.270 nan 0.000 0.436 200 F N 0.845 120.730 119.950 -0.108 0.000 2.134 200 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 200 F C 2.225 177.991 175.800 -0.056 0.000 1.097 200 F CA 0.645 58.565 58.000 -0.133 0.000 1.264 200 F CB -0.135 38.759 39.000 -0.177 0.000 1.001 200 F HN 0.027 nan 8.300 nan 0.000 0.479 201 L N -0.242 121.068 121.223 0.145 0.000 2.127 201 L HA -0.224 4.116 4.340 0.000 0.000 0.211 201 L C 2.357 179.264 176.870 0.062 0.000 1.089 201 L CA 1.619 56.504 54.840 0.075 0.000 0.757 201 L CB -0.596 41.489 42.059 0.043 0.000 0.899 201 L HN 0.200 nan 8.230 nan 0.000 0.434 202 S N -2.399 113.341 115.700 0.066 0.000 2.535 202 S HA 0.065 4.535 4.470 0.000 0.000 0.214 202 S C 1.401 176.059 174.600 0.096 0.000 0.980 202 S CA -0.232 58.006 58.200 0.063 0.000 0.907 202 S CB 0.196 63.422 63.200 0.044 0.000 0.790 202 S HN 0.449 nan 8.310 nan 0.000 0.510 203 E N 0.864 121.149 120.200 0.141 0.000 2.372 203 E HA 0.212 4.562 4.350 0.000 0.000 0.201 203 E C 0.435 177.168 176.600 0.223 0.000 0.938 203 E CA 0.433 56.956 56.400 0.205 0.000 0.944 203 E CB 1.207 31.076 29.700 0.283 0.000 0.937 203 E HN 0.541 nan 8.360 nan 0.000 0.495 204 V N -1.763 118.266 119.914 0.192 0.000 3.130 204 V HA 0.351 4.471 4.120 0.000 0.000 0.310 204 V C -0.299 175.838 176.094 0.071 0.000 1.158 204 V CA -0.850 61.548 62.300 0.163 0.000 1.029 204 V CB 2.248 34.191 31.823 0.201 0.000 1.057 204 V HN -0.197 nan 8.190 nan 0.000 0.436 205 D N -0.362 120.066 120.400 0.047 0.000 2.324 205 D HA 0.185 4.825 4.640 0.000 0.000 0.212 205 D C -0.443 175.637 176.300 -0.365 0.000 0.984 205 D CA 1.593 55.510 54.000 -0.137 0.000 0.885 205 D CB 0.444 41.190 40.800 -0.090 0.000 0.996 205 D HN 0.639 nan 8.370 nan 0.000 0.505 206 Y N -0.247 120.084 120.300 0.051 0.000 2.545 206 Y HA 0.501 5.051 4.550 0.000 0.000 0.348 206 Y C -0.259 175.638 175.900 -0.006 0.000 1.002 206 Y CA -0.817 57.305 58.100 0.036 0.000 1.039 206 Y CB 2.176 40.671 38.460 0.059 0.000 1.271 206 Y HN -0.333 nan 8.280 nan 0.000 0.467 207 L N 2.811 124.099 121.223 0.109 0.000 2.362 207 L HA 0.728 5.068 4.340 0.000 0.000 0.275 207 L C -1.301 175.561 176.870 -0.014 0.000 0.998 207 L CA -1.057 53.746 54.840 -0.061 0.000 0.820 207 L CB 1.887 43.775 42.059 -0.285 0.000 1.270 207 L HN 0.345 nan 8.230 nan 0.000 0.415 208 V N 1.985 121.902 119.914 0.006 0.000 2.444 208 V HA 0.346 4.466 4.120 0.000 0.000 0.294 208 V C -0.566 175.423 176.094 -0.175 0.000 1.022 208 V CA -0.591 61.734 62.300 0.042 0.000 0.850 208 V CB 1.670 33.662 31.823 0.283 0.000 0.992 208 V HN 0.817 nan 8.190 nan 0.000 0.426 209 C N 5.781 124.823 119.300 -0.429 0.000 2.281 209 C HA 0.847 5.307 4.460 0.000 0.000 0.323 209 C C 0.264 175.008 174.990 -0.410 0.000 1.270 209 C CA -0.808 57.903 59.018 -0.512 0.000 1.559 209 C CB 0.208 27.360 27.740 -0.980 0.000 2.239 209 C HN 0.796 nan 8.230 nan 0.000 0.488 210 V N -0.253 119.531 119.914 -0.217 0.000 3.167 210 V HA 0.704 4.824 4.120 0.000 0.000 0.310 210 V C -1.036 175.027 176.094 -0.052 0.000 1.207 210 V CA -0.556 61.666 62.300 -0.130 0.000 1.059 210 V CB 1.734 33.431 31.823 -0.210 0.000 1.079 210 V HN 0.590 nan 8.190 nan 0.000 0.446 211 D N 0.319 120.711 120.400 -0.014 0.000 2.313 211 D HA 0.389 5.029 4.640 0.000 0.000 0.247 211 D C 0.610 176.771 176.300 -0.232 0.000 1.094 211 D CA 0.004 53.922 54.000 -0.137 0.000 0.925 211 D CB 2.153 42.857 40.800 -0.160 0.000 1.188 211 D HN 0.473 nan 8.370 nan 0.000 0.430 212 V N 1.310 120.995 119.914 -0.381 0.000 2.878 212 V HA -0.097 4.023 4.120 0.000 0.000 0.250 212 V C 0.422 176.344 176.094 -0.287 0.000 1.075 212 V CA 0.797 62.791 62.300 -0.511 0.000 1.096 212 V CB -0.163 31.430 31.823 -0.383 0.000 0.724 212 V HN 0.527 nan 8.190 nan 0.000 0.467 213 D N 1.117 121.229 120.400 -0.481 0.000 2.801 213 D HA 0.150 4.790 4.640 0.000 0.000 0.232 213 D C 0.070 176.108 176.300 -0.436 0.000 1.128 213 D CA 0.179 53.676 54.000 -0.837 0.000 1.003 213 D CB 0.055 40.077 40.800 -1.297 0.000 1.110 213 D HN 0.283 nan 8.370 nan 0.000 0.477 214 M N 0.544 120.031 119.600 -0.188 0.000 2.755 214 M HA 0.399 4.879 4.480 0.000 0.000 0.273 214 M C -0.702 175.558 176.300 -0.065 0.000 1.278 214 M CA -0.570 54.536 55.300 -0.324 0.000 0.819 214 M CB 2.391 34.481 32.600 -0.850 0.000 1.694 214 M HN 0.221 nan 8.290 nan 0.000 0.460 215 E N 0.276 120.325 120.200 -0.251 0.000 2.343 215 E HA 0.645 4.995 4.350 0.000 0.000 0.278 215 E C -1.872 174.708 176.600 -0.033 0.000 0.910 215 E CA -0.665 55.731 56.400 -0.007 0.000 0.757 215 E CB 1.809 31.550 29.700 0.068 0.000 1.218 215 E HN 0.312 nan 8.360 nan 0.000 0.435 216 F N 1.383 121.446 119.950 0.189 0.000 2.396 216 F HA 0.412 4.939 4.527 0.000 0.000 0.343 216 F C 1.495 177.311 175.800 0.027 0.000 1.104 216 F CA -0.387 57.731 58.000 0.197 0.000 1.161 216 F CB 1.264 40.376 39.000 0.188 0.000 1.146 216 F HN 0.487 nan 8.300 nan 0.000 0.522 217 R N 0.163 120.624 120.500 -0.065 0.000 2.469 217 R HA 0.171 4.511 4.340 0.000 0.000 0.250 217 R C -0.551 175.366 176.300 -0.637 0.000 0.909 217 R CA 0.011 55.962 56.100 -0.249 0.000 1.050 217 R CB 0.577 30.798 30.300 -0.132 0.000 1.256 217 R HN 0.570 nan 8.270 nan 0.000 0.550 218 D N -1.246 118.733 120.400 -0.701 0.000 2.692 218 D HA 0.024 4.664 4.640 0.000 0.000 0.303 218 D C -1.440 174.788 176.300 -0.119 0.000 1.278 218 D CA -0.804 52.924 54.000 -0.454 0.000 0.852 218 D CB 0.987 41.692 40.800 -0.158 0.000 1.375 218 D HN -0.025 nan 8.370 nan 0.000 0.453 219 H N -0.145 118.947 119.070 0.037 0.000 3.125 219 H HA 0.318 4.874 4.556 -0.000 0.000 0.310 219 H C -0.791 174.597 175.328 0.101 0.000 0.980 219 H CA 0.844 56.965 56.048 0.122 0.000 1.422 219 H CB 0.250 30.085 29.762 0.123 0.000 1.432 219 H HN -0.072 nan 8.280 nan 0.000 0.577 220 V N 6.320 126.009 119.914 -0.375 0.000 2.445 220 V HA 0.454 4.574 4.120 0.000 0.000 0.283 220 V C 0.661 176.397 176.094 -0.597 0.000 1.014 220 V CA 0.157 62.370 62.300 -0.146 0.000 0.852 220 V CB 1.179 33.208 31.823 0.342 0.000 1.021 220 V HN 1.037 nan 8.190 nan 0.000 0.435 221 G N 2.008 110.376 108.800 -0.719 0.000 3.217 221 G HA2 0.518 4.478 3.960 0.000 0.000 0.213 221 G HA3 0.518 4.478 3.960 0.000 0.000 0.213 221 G C 1.015 175.558 174.900 -0.595 0.000 1.294 221 G CA 0.215 44.927 45.100 -0.647 0.000 0.987 221 G HN 0.797 nan 8.290 nan 0.000 0.584 222 V N -0.403 119.110 119.914 -0.669 0.000 3.026 222 V HA -0.076 4.044 4.120 0.000 0.000 0.265 222 V C 2.234 177.788 176.094 -0.901 0.000 1.121 222 V CA 2.364 64.045 62.300 -1.031 0.000 1.142 222 V CB -0.732 30.279 31.823 -1.352 0.000 0.730 222 V HN 0.741 nan 8.190 nan 0.000 0.503 223 E N 2.704 122.513 120.200 -0.652 0.000 2.267 223 E HA -0.248 4.102 4.350 0.000 0.000 0.197 223 E C 2.010 178.198 176.600 -0.685 0.000 0.998 223 E CA 2.112 58.092 56.400 -0.700 0.000 0.830 223 E CB -0.649 28.302 29.700 -1.249 0.000 0.751 223 E HN 0.886 nan 8.360 nan 0.000 0.491 224 I N -1.468 118.647 120.570 -0.758 0.000 3.226 224 I HA 0.129 4.299 4.170 0.000 0.000 0.277 224 I C 0.908 176.533 176.117 -0.819 0.000 1.243 224 I CA -0.242 60.506 61.300 -0.920 0.000 1.459 224 I CB -0.117 37.220 38.000 -1.106 0.000 1.093 224 I HN -0.165 nan 8.210 nan 0.000 0.453 225 L N 2.456 123.236 121.223 -0.738 0.000 2.455 225 L HA 0.303 4.643 4.340 0.000 0.000 0.272 225 L C 0.284 176.998 176.870 -0.260 0.000 1.174 225 L CA 0.586 55.013 54.840 -0.689 0.000 0.869 225 L CB 0.422 41.705 42.059 -1.293 0.000 1.130 225 L HN 0.303 nan 8.230 nan 0.000 0.474 226 T N 2.341 116.908 114.554 0.023 0.000 2.686 226 T HA 0.257 4.607 4.350 0.000 0.000 0.308 226 T C -2.343 172.595 174.700 0.396 0.000 1.667 226 T CA -0.752 61.491 62.100 0.237 0.000 0.987 226 T CB 1.535 70.493 68.868 0.150 0.000 1.652 226 T HN 0.174 nan 8.240 nan 0.000 0.496 227 P HA 0.126 nan 4.420 nan 0.000 0.216 227 P C -0.283 177.136 177.300 0.198 0.000 1.153 227 P CA 0.777 64.019 63.100 0.236 0.000 0.858 227 P CB 0.161 31.957 31.700 0.159 0.000 0.789 228 L N -1.319 120.021 121.223 0.195 0.000 2.562 228 L HA 0.491 4.831 4.340 0.000 0.000 0.266 228 L C -1.521 175.455 176.870 0.176 0.000 0.949 228 L CA -1.194 53.719 54.840 0.122 0.000 0.879 228 L CB 0.944 43.057 42.059 0.090 0.000 1.278 228 L HN -0.148 nan 8.230 nan 0.000 0.404 229 F N 2.388 122.365 119.950 0.046 0.000 2.588 229 F HA 1.030 5.557 4.527 -0.000 0.000 0.314 229 F C -0.035 175.747 175.800 -0.030 0.000 1.069 229 F CA -0.573 57.417 58.000 -0.016 0.000 0.931 229 F CB 1.658 40.602 39.000 -0.093 0.000 1.260 229 F HN 0.625 nan 8.300 nan 0.000 0.465 230 G N 0.232 109.132 108.800 0.166 0.000 2.569 230 G HA2 0.618 4.578 3.960 0.000 0.000 0.300 230 G HA3 0.618 4.578 3.960 0.000 0.000 0.300 230 G C -1.777 173.271 174.900 0.247 0.000 1.269 230 G CA -1.098 44.039 45.100 0.062 0.000 0.959 230 G HN 0.770 nan 8.290 nan 0.000 0.478 231 T N 1.007 115.720 114.554 0.264 0.000 2.841 231 T HA 0.430 4.780 4.350 0.000 0.000 0.283 231 T C 0.144 174.943 174.700 0.166 0.000 1.000 231 T CA -0.355 61.803 62.100 0.097 0.000 0.977 231 T CB 1.374 70.227 68.868 -0.025 0.000 0.979 231 T HN 0.338 nan 8.240 nan 0.000 0.446 232 L N 3.762 124.999 121.223 0.024 0.000 2.477 232 L HA 0.163 4.503 4.340 0.000 0.000 0.272 232 L C 1.083 178.071 176.870 0.196 0.000 1.157 232 L CA -0.580 54.285 54.840 0.043 0.000 0.889 232 L CB 0.085 42.117 42.059 -0.046 0.000 1.158 232 L HN 0.617 nan 8.230 nan 0.000 0.473 233 H N 7.222 126.408 119.070 0.192 0.000 3.004 233 H HA 0.031 4.588 4.556 0.000 0.000 0.316 233 H C -1.600 173.927 175.328 0.331 0.000 1.014 233 H CA -1.563 54.654 56.048 0.283 0.000 1.454 233 H CB 1.414 31.452 29.762 0.460 0.000 1.472 233 H HN 0.410 nan 8.280 nan 0.000 0.571 234 P HA -0.089 nan 4.420 nan 0.000 0.221 234 P C 1.075 178.584 177.300 0.347 0.000 1.145 234 P CA 1.384 64.672 63.100 0.314 0.000 0.795 234 P CB 0.064 31.620 31.700 -0.240 0.000 0.775 235 G N -2.238 106.829 108.800 0.445 0.000 3.042 235 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 235 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 235 G C 0.547 175.098 174.900 -0.582 0.000 1.166 235 G CA -0.010 45.010 45.100 -0.134 0.000 0.767 235 G HN 0.195 nan 8.290 nan 0.000 0.546 236 F N -1.078 118.922 119.950 0.083 0.000 2.856 236 F HA 0.185 4.712 4.527 -0.000 0.000 0.338 236 F C 1.655 177.568 175.800 0.189 0.000 1.100 236 F CA -1.303 56.717 58.000 0.033 0.000 1.150 236 F CB -0.108 38.807 39.000 -0.141 0.000 1.101 236 F HN 0.219 nan 8.300 nan 0.000 0.548 237 Y N -0.534 119.979 120.300 0.355 0.000 2.403 237 Y HA 0.113 4.663 4.550 0.000 0.000 0.291 237 Y C 1.761 177.874 175.900 0.355 0.000 1.143 237 Y CA 1.333 59.645 58.100 0.353 0.000 1.257 237 Y CB -0.986 37.671 38.460 0.328 0.000 0.984 237 Y HN 0.003 nan 8.280 nan 0.000 0.550 238 G N -0.152 108.503 108.800 -0.242 0.000 3.277 238 G HA2 0.230 4.190 3.960 0.000 0.000 0.243 238 G HA3 0.230 4.190 3.960 0.000 0.000 0.243 238 G C -0.222 174.677 174.900 -0.002 0.000 1.107 238 G CA -0.135 44.901 45.100 -0.108 0.000 0.771 238 G HN 0.269 nan 8.290 nan 0.000 0.544 239 S N 0.398 116.164 115.700 0.110 0.000 2.646 239 S HA 0.543 5.013 4.470 0.000 0.000 0.276 239 S C 0.587 175.174 174.600 -0.023 0.000 1.222 239 S CA -0.520 57.733 58.200 0.089 0.000 1.014 239 S CB 1.532 64.868 63.200 0.226 0.000 0.991 239 S HN 0.476 nan 8.310 nan 0.000 0.533 240 S N 1.068 116.653 115.700 -0.191 0.000 2.601 240 S HA 0.223 4.693 4.470 0.000 0.000 0.271 240 S C 1.242 175.332 174.600 -0.851 0.000 1.305 240 S CA -0.837 57.154 58.200 -0.350 0.000 1.022 240 S CB 0.595 63.668 63.200 -0.212 0.000 0.940 240 S HN 0.809 nan 8.310 nan 0.000 0.525 241 R N 0.943 120.864 120.500 -0.965 0.000 2.139 241 R HA -0.155 4.185 4.340 0.000 0.000 0.243 241 R C 1.120 177.004 176.300 -0.694 0.000 1.145 241 R CA 1.800 57.135 56.100 -1.275 0.000 0.976 241 R CB -0.782 29.248 30.300 -0.451 0.000 0.866 241 R HN 0.652 nan 8.270 nan 0.000 0.449 242 E N 1.365 121.334 120.200 -0.384 0.000 2.204 242 E HA -0.098 4.252 4.350 0.000 0.000 0.195 242 E C 1.897 178.397 176.600 -0.166 0.000 0.990 242 E CA 1.533 57.818 56.400 -0.193 0.000 0.821 242 E CB -0.131 29.495 29.700 -0.123 0.000 0.750 242 E HN 0.577 nan 8.360 nan 0.000 0.477 243 A N 0.191 122.877 122.820 -0.223 0.000 2.178 243 A HA 0.108 4.428 4.320 0.000 0.000 0.211 243 A C 0.472 178.073 177.584 0.029 0.000 1.157 243 A CA -0.307 51.691 52.037 -0.064 0.000 0.780 243 A CB -0.330 18.658 19.000 -0.021 0.000 0.828 243 A HN 0.170 nan 8.150 nan 0.000 0.476 244 F N 1.349 121.124 119.950 -0.292 0.000 2.607 244 F HA 0.028 4.555 4.527 0.000 0.000 0.374 244 F C 1.487 176.871 175.800 -0.693 0.000 1.104 244 F CA 0.362 57.915 58.000 -0.745 0.000 1.296 244 F CB 0.725 39.092 39.000 -1.057 0.000 1.085 244 F HN 0.174 nan 8.300 nan 0.000 0.584 245 T N 1.165 115.221 114.554 -0.830 0.000 3.624 245 T HA 0.171 4.521 4.350 0.000 0.000 0.231 245 T C -0.050 174.728 174.700 0.130 0.000 0.865 245 T CA -0.336 61.593 62.100 -0.285 0.000 0.926 245 T CB -1.143 67.587 68.868 -0.231 0.000 1.189 245 T HN 0.356 nan 8.240 nan 0.000 0.640 246 Y N 0.844 121.249 120.300 0.175 0.000 2.335 246 Y HA 0.243 4.793 4.550 0.000 0.000 0.348 246 Y C 1.168 177.155 175.900 0.146 0.000 1.280 246 Y CA -1.286 56.940 58.100 0.211 0.000 1.504 246 Y CB 0.456 39.002 38.460 0.144 0.000 1.366 246 Y HN 0.225 nan 8.280 nan 0.000 0.621 247 E N 1.128 121.491 120.200 0.271 0.000 2.290 247 E HA 0.061 4.411 4.350 0.000 0.000 0.277 247 E C -0.101 176.638 176.600 0.232 0.000 1.035 247 E CA -0.163 56.333 56.400 0.160 0.000 0.873 247 E CB 0.585 30.317 29.700 0.052 0.000 1.029 247 E HN 0.371 nan 8.360 nan 0.000 0.419 248 R N 3.716 124.351 120.500 0.225 0.000 2.362 248 R HA 0.200 4.540 4.340 0.000 0.000 0.227 248 R C -0.063 176.408 176.300 0.285 0.000 0.905 248 R CA -0.014 56.273 56.100 0.312 0.000 1.067 248 R CB 0.062 30.482 30.300 0.200 0.000 1.078 248 R HN 0.396 nan 8.270 nan 0.000 0.516 249 R N 1.334 121.914 120.500 0.133 0.000 2.221 249 R HA 0.182 4.522 4.340 0.000 0.000 0.327 249 R C -1.739 174.383 176.300 -0.297 0.000 1.033 249 R CA -1.695 54.360 56.100 -0.074 0.000 0.887 249 R CB 0.881 31.152 30.300 -0.047 0.000 1.057 249 R HN -0.188 nan 8.270 nan 0.000 0.455 250 P HA -0.162 nan 4.420 nan 0.000 0.221 250 P C 0.481 177.581 177.300 -0.333 0.000 1.145 250 P CA 1.042 63.583 63.100 -0.932 0.000 0.795 250 P CB 0.368 31.623 31.700 -0.741 0.000 0.775 251 Q N -1.137 118.542 119.800 -0.202 0.000 2.369 251 Q HA 0.010 4.350 4.340 0.000 0.000 0.206 251 Q C 0.973 176.949 176.000 -0.039 0.000 0.963 251 Q CA 0.621 56.367 55.803 -0.095 0.000 0.894 251 Q CB -0.477 28.218 28.738 -0.073 0.000 0.965 251 Q HN 0.118 nan 8.270 nan 0.000 0.475 252 S N -0.368 115.319 115.700 -0.021 0.000 2.541 252 S HA 0.104 4.574 4.470 0.000 0.000 0.283 252 S C 0.748 175.390 174.600 0.071 0.000 1.196 252 S CA -0.680 57.539 58.200 0.032 0.000 1.062 252 S CB 0.867 64.081 63.200 0.023 0.000 1.009 252 S HN 0.071 nan 8.310 nan 0.000 0.502 253 Q N 2.671 122.524 119.800 0.089 0.000 2.364 253 Q HA 0.036 4.376 4.340 0.000 0.000 0.207 253 Q C 1.686 177.726 176.000 0.067 0.000 0.970 253 Q CA 1.150 57.015 55.803 0.104 0.000 0.888 253 Q CB -0.457 28.367 28.738 0.144 0.000 0.951 253 Q HN 0.777 nan 8.270 nan 0.000 0.469 254 A N -0.294 122.495 122.820 -0.051 0.000 2.275 254 A HA -0.008 4.312 4.320 0.000 0.000 0.212 254 A C 0.334 177.878 177.584 -0.067 0.000 1.201 254 A CA -0.499 51.423 52.037 -0.192 0.000 0.843 254 A CB -0.394 18.248 19.000 -0.596 0.000 0.873 254 A HN 0.272 nan 8.150 nan 0.000 0.492 255 Y N 0.964 121.207 120.300 -0.094 0.000 2.810 255 Y HA 0.279 4.829 4.550 -0.000 0.000 0.332 255 Y C -0.358 175.498 175.900 -0.074 0.000 1.243 255 Y CA -0.045 58.020 58.100 -0.058 0.000 1.537 255 Y CB -0.065 38.375 38.460 -0.033 0.000 1.265 255 Y HN 0.221 nan 8.280 nan 0.000 0.572 256 I N 9.574 129.747 120.570 -0.662 0.000 2.500 256 I HA 0.266 4.436 4.170 0.000 0.000 0.286 256 I C -2.354 173.392 176.117 -0.619 0.000 1.063 256 I CA -2.181 58.707 61.300 -0.687 0.000 1.062 256 I CB 2.146 39.814 38.000 -0.552 0.000 1.223 256 I HN 0.501 nan 8.210 nan 0.000 0.435 257 P HA 0.086 nan 4.420 nan 0.000 0.272 257 P C 0.109 177.391 177.300 -0.030 0.000 1.240 257 P CA -0.365 62.591 63.100 -0.240 0.000 0.791 257 P CB 1.090 32.711 31.700 -0.133 0.000 0.978 258 K N 0.999 121.424 120.400 0.041 0.000 2.281 258 K HA -0.135 4.185 4.320 0.000 0.000 0.203 258 K C 0.957 177.566 176.600 0.014 0.000 1.046 258 K CA 1.522 57.833 56.287 0.039 0.000 0.938 258 K CB -0.733 31.786 32.500 0.031 0.000 0.737 258 K HN 0.606 nan 8.250 nan 0.000 0.458 259 D N -0.162 120.242 120.400 0.005 0.000 2.358 259 D HA 0.037 4.677 4.640 0.000 0.000 0.224 259 D C -0.054 176.244 176.300 -0.003 0.000 1.123 259 D CA -0.056 53.942 54.000 -0.004 0.000 0.833 259 D CB 0.047 40.844 40.800 -0.004 0.000 0.946 259 D HN 0.085 nan 8.370 nan 0.000 0.505 260 E N -0.484 119.722 120.200 0.010 0.000 2.336 260 E HA 0.646 4.996 4.350 0.000 0.000 0.267 260 E C -0.419 176.256 176.600 0.125 0.000 0.906 260 E CA -1.232 55.173 56.400 0.009 0.000 0.781 260 E CB 2.255 31.910 29.700 -0.075 0.000 1.261 260 E HN 0.185 nan 8.360 nan 0.000 0.436 261 G N 1.603 110.476 108.800 0.121 0.000 2.764 261 G HA2 -0.089 3.871 3.960 0.000 0.000 0.678 261 G HA3 -0.089 3.871 3.960 0.000 0.000 0.678 261 G C -0.587 174.451 174.900 0.229 0.000 1.341 261 G CA -0.666 44.620 45.100 0.310 0.000 0.836 261 G HN 0.518 nan 8.290 nan 0.000 0.632 262 D N 0.224 120.730 120.400 0.175 0.000 2.652 262 D HA 0.290 4.930 4.640 0.000 0.000 0.261 262 D C 0.733 176.774 176.300 -0.431 0.000 1.024 262 D CA 1.318 55.216 54.000 -0.169 0.000 0.958 262 D CB 0.323 41.095 40.800 -0.046 0.000 1.113 262 D HN 0.355 nan 8.370 nan 0.000 0.471 263 F N -1.344 118.727 119.950 0.201 0.000 2.692 263 F HA 0.348 4.875 4.527 0.000 0.000 0.320 263 F C -0.966 174.417 175.800 -0.695 0.000 1.123 263 F CA -1.357 56.524 58.000 -0.199 0.000 0.961 263 F CB 1.550 40.290 39.000 -0.435 0.000 1.383 263 F HN -0.297 nan 8.300 nan 0.000 0.483 264 Y N 1.699 121.433 120.300 -0.943 0.000 2.417 264 Y HA 0.503 5.053 4.550 0.000 0.000 0.336 264 Y C -1.259 174.419 175.900 -0.370 0.000 0.961 264 Y CA -1.001 56.590 58.100 -0.848 0.000 1.215 264 Y CB 0.263 37.911 38.460 -1.353 0.000 1.120 264 Y HN 0.389 nan 8.280 nan 0.000 0.499 265 Y N 5.073 125.154 120.300 -0.365 0.000 2.307 265 Y HA 0.390 4.940 4.550 0.000 0.000 0.324 265 Y C -0.191 175.595 175.900 -0.190 0.000 1.238 265 Y CA -0.773 57.236 58.100 -0.151 0.000 1.280 265 Y CB 0.776 39.192 38.460 -0.073 0.000 1.248 265 Y HN 0.410 nan 8.280 nan 0.000 0.508 266 L N 1.383 122.723 121.223 0.194 0.000 2.371 266 L HA 0.281 4.621 4.340 0.000 0.000 0.272 266 L C 1.404 178.381 176.870 0.179 0.000 1.124 266 L CA 0.067 55.014 54.840 0.178 0.000 0.816 266 L CB 0.980 43.136 42.059 0.161 0.000 1.129 266 L HN 1.013 nan 8.230 nan 0.000 0.448 267 G N 1.361 110.250 108.800 0.150 0.000 2.623 267 G HA2 -0.075 3.885 3.960 0.000 0.000 0.214 267 G HA3 -0.075 3.885 3.960 0.000 0.000 0.214 267 G C 1.195 176.264 174.900 0.282 0.000 1.138 267 G CA 0.524 45.722 45.100 0.163 0.000 0.794 267 G HN 0.848 nan 8.290 nan 0.000 0.535 268 G N -0.647 108.293 108.800 0.233 0.000 3.088 268 G HA2 0.315 4.275 3.960 0.000 0.000 0.212 268 G HA3 0.315 4.275 3.960 0.000 0.000 0.212 268 G C -0.205 174.891 174.900 0.327 0.000 1.173 268 G CA -0.346 44.882 45.100 0.213 0.000 0.779 268 G HN 0.332 nan 8.290 nan 0.000 0.540 269 F N 0.993 121.082 119.950 0.232 0.000 3.395 269 F HA 0.447 4.974 4.527 -0.000 0.000 0.382 269 F C -1.491 174.463 175.800 0.257 0.000 1.264 269 F CA -1.668 56.450 58.000 0.197 0.000 1.277 269 F CB 0.765 39.924 39.000 0.264 0.000 1.780 269 F HN 0.045 nan 8.300 nan 0.000 0.691 270 F N 3.021 123.193 119.950 0.371 0.000 2.715 270 F HA 1.031 5.558 4.527 0.000 0.000 0.318 270 F C -0.441 175.009 175.800 -0.585 0.000 1.141 270 F CA -0.603 57.283 58.000 -0.191 0.000 0.950 270 F CB 1.577 40.450 39.000 -0.212 0.000 1.374 270 F HN 0.515 nan 8.300 nan 0.000 0.477 271 G N -0.932 107.134 108.800 -1.224 0.000 2.335 271 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 271 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 271 G C -0.787 173.699 174.900 -0.689 0.000 1.261 271 G CA 0.089 44.630 45.100 -0.932 0.000 0.871 271 G HN 2.230 nan 8.290 nan 0.000 0.491 272 G N -1.286 107.462 108.800 -0.086 0.000 2.332 272 G HA2 0.576 4.536 3.960 0.000 0.000 0.265 272 G HA3 0.576 4.536 3.960 0.000 0.000 0.265 272 G C 0.157 175.226 174.900 0.280 0.000 1.329 272 G CA 0.738 45.963 45.100 0.208 0.000 0.949 272 G HN 2.218 nan 8.290 nan 0.000 0.476 273 S N -0.577 115.230 115.700 0.179 0.000 2.584 273 S HA 0.389 4.859 4.470 0.000 0.000 0.270 273 S C 1.635 176.203 174.600 -0.054 0.000 1.346 273 S CA 0.284 58.448 58.200 -0.061 0.000 1.018 273 S CB 1.476 64.617 63.200 -0.098 0.000 0.899 273 S HN 1.447 nan 8.310 nan 0.000 0.542 274 V N 1.919 121.773 119.914 -0.099 0.000 2.332 274 V HA -0.235 3.885 4.120 0.000 0.000 0.248 274 V C 2.929 178.999 176.094 -0.040 0.000 1.055 274 V CA 2.403 64.661 62.300 -0.071 0.000 1.038 274 V CB -1.329 30.472 31.823 -0.037 0.000 0.651 274 V HN 1.026 nan 8.190 nan 0.000 0.450 275 Q N -0.344 119.436 119.800 -0.034 0.000 2.061 275 Q HA -0.252 4.088 4.340 0.000 0.000 0.204 275 Q C 2.297 178.287 176.000 -0.015 0.000 0.984 275 Q CA 1.918 57.711 55.803 -0.017 0.000 0.846 275 Q CB -0.078 28.653 28.738 -0.012 0.000 0.902 275 Q HN 0.602 nan 8.270 nan 0.000 0.421 276 E N -0.258 119.938 120.200 -0.008 0.000 2.106 276 E HA -0.118 4.232 4.350 0.000 0.000 0.192 276 E C 2.145 178.721 176.600 -0.040 0.000 0.984 276 E CA 0.969 57.370 56.400 0.002 0.000 0.806 276 E CB -0.115 29.608 29.700 0.038 0.000 0.750 276 E HN 0.260 nan 8.360 nan 0.000 0.458 277 V N 1.450 121.338 119.914 -0.043 0.000 2.427 277 V HA -0.241 3.879 4.120 0.000 0.000 0.248 277 V C 2.364 178.410 176.094 -0.079 0.000 1.051 277 V CA 1.615 63.886 62.300 -0.050 0.000 1.048 277 V CB -0.438 31.352 31.823 -0.056 0.000 0.666 277 V HN 0.247 nan 8.190 nan 0.000 0.456 278 Q N -0.547 119.215 119.800 -0.062 0.000 2.167 278 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 278 Q C 2.484 178.425 176.000 -0.099 0.000 0.970 278 Q CA 1.227 56.996 55.803 -0.056 0.000 0.855 278 Q CB -0.139 28.593 28.738 -0.012 0.000 0.911 278 Q HN 0.571 nan 8.270 nan 0.000 0.438 279 R N 0.377 120.815 120.500 -0.103 0.000 2.075 279 R HA -0.098 4.242 4.340 0.000 0.000 0.232 279 R C 2.341 178.453 176.300 -0.314 0.000 1.126 279 R CA 0.960 56.988 56.100 -0.120 0.000 0.963 279 R CB -0.290 29.987 30.300 -0.038 0.000 0.858 279 R HN 0.250 nan 8.270 nan 0.000 0.435 280 L N 0.797 121.719 121.223 -0.502 0.000 2.027 280 L HA -0.167 4.173 4.340 0.000 0.000 0.206 280 L C 2.391 178.861 176.870 -0.667 0.000 1.074 280 L CA 2.033 56.234 54.840 -1.065 0.000 0.745 280 L CB -0.512 41.009 42.059 -0.898 0.000 0.898 280 L HN 0.316 nan 8.230 nan 0.000 0.433 281 T N -2.817 111.518 114.554 -0.366 0.000 2.867 281 T HA -0.250 4.100 4.350 0.000 0.000 0.268 281 T C 2.003 176.597 174.700 -0.175 0.000 1.057 281 T CA 1.280 63.237 62.100 -0.238 0.000 1.136 281 T CB -0.456 68.338 68.868 -0.125 0.000 0.874 281 T HN 0.386 nan 8.240 nan 0.000 0.466 282 R N 1.222 121.628 120.500 -0.157 0.000 2.075 282 R HA 0.099 4.439 4.340 0.000 0.000 0.232 282 R C 2.739 178.999 176.300 -0.066 0.000 1.126 282 R CA 1.287 57.342 56.100 -0.074 0.000 0.963 282 R CB -0.732 29.532 30.300 -0.060 0.000 0.858 282 R HN 0.480 nan 8.270 nan 0.000 0.435 283 A N 0.355 123.087 122.820 -0.146 0.000 1.898 283 A HA -0.199 4.121 4.320 0.000 0.000 0.216 283 A C 2.485 180.012 177.584 -0.096 0.000 1.181 283 A CA 1.482 53.466 52.037 -0.088 0.000 0.620 283 A CB -1.198 17.770 19.000 -0.053 0.000 0.819 283 A HN 0.642 nan 8.150 nan 0.000 0.442 284 C N -1.224 117.965 119.300 -0.184 0.000 2.432 284 C HA -0.142 4.318 4.460 0.000 0.000 0.277 284 C C 2.648 177.529 174.990 -0.180 0.000 1.249 284 C CA 1.676 60.586 59.018 -0.180 0.000 1.725 284 C CB -1.350 26.256 27.740 -0.223 0.000 2.028 284 C HN 0.787 nan 8.230 nan 0.000 0.477 285 H N 0.642 119.588 119.070 -0.206 0.000 2.319 285 H HA -0.142 4.414 4.556 0.000 0.000 0.299 285 H C 2.288 177.528 175.328 -0.147 0.000 1.092 285 H CA 2.547 58.491 56.048 -0.173 0.000 1.302 285 H CB -0.449 29.235 29.762 -0.130 0.000 1.373 285 H HN 0.633 nan 8.280 nan 0.000 0.497 286 Q N -0.481 119.223 119.800 -0.159 0.000 2.084 286 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 286 Q C 2.583 178.485 176.000 -0.163 0.000 0.978 286 Q CA 1.195 56.891 55.803 -0.179 0.000 0.844 286 Q CB -0.178 28.520 28.738 -0.066 0.000 0.898 286 Q HN 0.600 nan 8.270 nan 0.000 0.426 287 A N 0.932 123.676 122.820 -0.127 0.000 1.933 287 A HA -0.169 4.151 4.320 0.000 0.000 0.218 287 A C 2.060 179.549 177.584 -0.157 0.000 1.175 287 A CA 1.374 53.370 52.037 -0.068 0.000 0.628 287 A CB -0.471 18.566 19.000 0.062 0.000 0.814 287 A HN 0.288 nan 8.150 nan 0.000 0.444 288 M N -1.282 118.087 119.600 -0.386 0.000 2.229 288 M HA -0.066 4.414 4.480 0.000 0.000 0.264 288 M C 2.254 178.435 176.300 -0.198 0.000 1.063 288 M CA 1.247 56.327 55.300 -0.366 0.000 1.114 288 M CB -0.401 31.944 32.600 -0.425 0.000 1.387 288 M HN 0.428 nan 8.290 nan 0.000 0.420 289 M N -0.621 118.830 119.600 -0.248 0.000 2.200 289 M HA -0.135 4.345 4.480 0.000 0.000 0.265 289 M C 2.132 178.366 176.300 -0.111 0.000 1.066 289 M CA 1.106 56.283 55.300 -0.204 0.000 1.127 289 M CB -0.378 32.051 32.600 -0.284 0.000 1.379 289 M HN 0.096 nan 8.290 nan 0.000 0.420 290 V N 0.402 120.263 119.914 -0.088 0.000 2.343 290 V HA -0.262 3.858 4.120 0.000 0.000 0.247 290 V C 1.653 177.739 176.094 -0.013 0.000 1.051 290 V CA 1.909 64.185 62.300 -0.039 0.000 1.036 290 V CB -0.704 31.108 31.823 -0.018 0.000 0.654 290 V HN 0.367 nan 8.190 nan 0.000 0.451 291 D N -0.559 119.845 120.400 0.008 0.000 2.117 291 D HA -0.190 4.450 4.640 0.000 0.000 0.197 291 D C 2.216 178.524 176.300 0.013 0.000 0.987 291 D CA 1.418 55.441 54.000 0.038 0.000 0.829 291 D CB -0.192 40.674 40.800 0.110 0.000 0.961 291 D HN 0.507 nan 8.370 nan 0.000 0.460 292 Q N 0.058 119.853 119.800 -0.008 0.000 2.061 292 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 292 Q C 2.001 177.992 176.000 -0.015 0.000 0.984 292 Q CA 1.714 57.509 55.803 -0.013 0.000 0.846 292 Q CB -0.123 28.595 28.738 -0.033 0.000 0.902 292 Q HN 0.232 nan 8.270 nan 0.000 0.421 293 A N 0.751 123.557 122.820 -0.024 0.000 1.972 293 A HA -0.170 4.150 4.320 0.000 0.000 0.219 293 A C 1.422 178.998 177.584 -0.014 0.000 1.169 293 A CA 1.605 53.629 52.037 -0.021 0.000 0.635 293 A CB -0.574 18.410 19.000 -0.026 0.000 0.810 293 A HN 0.585 nan 8.150 nan 0.000 0.446 294 N N -0.759 117.935 118.700 -0.010 0.000 2.383 294 N HA 0.261 5.001 4.740 0.000 0.000 0.192 294 N C 0.737 176.243 175.510 -0.006 0.000 1.141 294 N CA 0.256 53.302 53.050 -0.008 0.000 0.851 294 N CB 0.079 38.563 38.487 -0.005 0.000 0.976 294 N HN 0.575 nan 8.380 nan 0.000 0.465 295 G N 1.942 110.739 108.800 -0.004 0.000 2.273 295 G HA2 -0.275 3.685 3.960 0.000 0.000 0.280 295 G HA3 -0.275 3.685 3.960 0.000 0.000 0.280 295 G C -0.217 174.684 174.900 0.001 0.000 1.047 295 G CA 0.262 45.360 45.100 -0.003 0.000 0.869 295 G HN 0.419 nan 8.290 nan 0.000 0.502 296 I N -1.261 119.314 120.570 0.009 0.000 2.769 296 I HA 0.728 4.898 4.170 0.000 0.000 0.298 296 I C -1.255 174.885 176.117 0.038 0.000 1.128 296 I CA -1.365 59.943 61.300 0.014 0.000 1.031 296 I CB 2.149 40.154 38.000 0.007 0.000 1.235 296 I HN 0.061 nan 8.210 nan 0.000 0.423 297 E N 5.626 125.849 120.200 0.038 0.000 2.218 297 E HA 0.638 4.988 4.350 0.000 0.000 0.263 297 E C -0.826 175.794 176.600 0.033 0.000 0.879 297 E CA -0.551 55.896 56.400 0.077 0.000 0.762 297 E CB 1.872 31.630 29.700 0.097 0.000 1.166 297 E HN 0.701 nan 8.360 nan 0.000 0.415 298 A N 3.874 126.733 122.820 0.065 0.000 2.561 298 A HA 0.031 4.351 4.320 0.000 0.000 0.234 298 A C 1.499 178.967 177.584 -0.194 0.000 1.055 298 A CA 0.456 52.466 52.037 -0.045 0.000 0.756 298 A CB 0.413 19.362 19.000 -0.085 0.000 0.986 298 A HN 0.872 nan 8.150 nan 0.000 0.505 299 V N 2.200 121.982 119.914 -0.219 0.000 2.317 299 V HA -0.230 3.890 4.120 0.000 0.000 0.251 299 V C 1.099 176.703 176.094 -0.817 0.000 1.065 299 V CA 2.319 64.351 62.300 -0.447 0.000 1.049 299 V CB -0.369 31.270 31.823 -0.305 0.000 0.651 299 V HN 0.874 nan 8.190 nan 0.000 0.450 300 W N -0.079 121.076 121.300 -0.240 0.000 2.390 300 W HA 0.415 5.075 4.660 -0.000 0.000 0.397 300 W C 1.103 177.527 176.519 -0.158 0.000 0.839 300 W CA -0.173 57.034 57.345 -0.230 0.000 2.576 300 W CB -0.031 29.448 29.460 0.031 0.000 1.346 300 W HN 0.436 nan 8.180 nan 0.000 0.708 301 H N -0.801 118.390 119.070 0.203 0.000 1.452 301 H HA -0.325 4.231 4.556 0.000 0.000 0.090 301 H C 0.995 176.484 175.328 0.269 0.000 0.968 301 H CA 1.586 57.753 56.048 0.199 0.000 1.901 301 H CB -1.374 28.474 29.762 0.144 0.000 2.257 301 H HN 0.076 nan 8.280 nan 0.000 0.961 302 D N 1.198 121.807 120.400 0.350 0.000 2.172 302 D HA -0.133 4.507 4.640 0.000 0.000 0.196 302 D C 2.094 178.488 176.300 0.157 0.000 0.999 302 D CA 1.887 56.006 54.000 0.198 0.000 0.856 302 D CB -0.341 40.502 40.800 0.071 0.000 0.934 302 D HN 0.579 nan 8.370 nan 0.000 0.453 303 E N 0.147 120.455 120.200 0.180 0.000 2.110 303 E HA -0.160 4.190 4.350 0.000 0.000 0.193 303 E C 1.697 178.342 176.600 0.074 0.000 0.988 303 E CA 1.121 57.587 56.400 0.110 0.000 0.804 303 E CB 0.104 29.909 29.700 0.174 0.000 0.745 303 E HN 0.102 nan 8.360 nan 0.000 0.458 304 S N -0.272 115.512 115.700 0.139 0.000 2.368 304 S HA -0.153 4.317 4.470 0.000 0.000 0.225 304 S C 1.604 176.146 174.600 -0.096 0.000 1.030 304 S CA 1.412 59.639 58.200 0.044 0.000 0.999 304 S CB -0.385 62.809 63.200 -0.011 0.000 0.844 304 S HN 0.469 nan 8.310 nan 0.000 0.459 305 H N 0.679 119.757 119.070 0.012 0.000 2.389 305 H HA 0.078 4.634 4.556 0.000 0.000 0.299 305 H C 2.031 177.323 175.328 -0.060 0.000 1.081 305 H CA 1.081 57.116 56.048 -0.022 0.000 1.345 305 H CB -0.284 29.459 29.762 -0.031 0.000 1.393 305 H HN 0.177 nan 8.280 nan 0.000 0.520 306 L N 0.678 121.897 121.223 -0.008 0.000 2.042 306 L HA -0.179 4.161 4.340 0.000 0.000 0.210 306 L C 1.721 178.545 176.870 -0.077 0.000 1.076 306 L CA 1.704 56.462 54.840 -0.138 0.000 0.749 306 L CB -0.528 41.386 42.059 -0.241 0.000 0.893 306 L HN 0.263 nan 8.230 nan 0.000 0.432 307 N N -0.213 118.448 118.700 -0.065 0.000 2.188 307 N HA -0.216 4.524 4.740 0.000 0.000 0.184 307 N C 1.840 177.287 175.510 -0.106 0.000 1.018 307 N CA 1.308 54.336 53.050 -0.037 0.000 0.858 307 N CB -0.057 38.381 38.487 -0.082 0.000 0.989 307 N HN 0.284 nan 8.380 nan 0.000 0.426 308 K N 0.793 121.119 120.400 -0.124 0.000 2.057 308 K HA -0.135 4.185 4.320 0.000 0.000 0.206 308 K C 1.982 178.561 176.600 -0.035 0.000 1.050 308 K CA 1.014 57.222 56.287 -0.131 0.000 0.935 308 K CB -0.728 31.716 32.500 -0.093 0.000 0.715 308 K HN 0.156 nan 8.250 nan 0.000 0.439 309 Y N 0.726 120.976 120.300 -0.084 0.000 2.145 309 Y HA -0.106 4.444 4.550 -0.000 0.000 0.286 309 Y C 1.586 177.471 175.900 -0.024 0.000 1.145 309 Y CA 1.883 59.957 58.100 -0.044 0.000 1.148 309 Y CB -0.094 38.266 38.460 -0.167 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.361 120.846 121.223 -0.026 0.000 2.362 310 L HA -0.149 4.191 4.340 0.000 0.000 0.219 310 L C 2.170 178.959 176.870 -0.137 0.000 1.134 310 L CA 0.500 55.243 54.840 -0.160 0.000 0.807 310 L CB -0.463 41.340 42.059 -0.427 0.000 0.927 310 L HN 0.344 nan 8.230 nan 0.000 0.447 311 L N -0.317 120.843 121.223 -0.106 0.000 2.072 311 L HA -0.075 4.265 4.340 0.000 0.000 0.205 311 L C 2.554 179.271 176.870 -0.254 0.000 1.079 311 L CA 1.624 56.380 54.840 -0.142 0.000 0.752 311 L CB -0.389 41.566 42.059 -0.173 0.000 0.906 311 L HN 0.060 nan 8.230 nan 0.000 0.436 312 R N -0.832 119.501 120.500 -0.278 0.000 2.246 312 R HA 0.131 4.471 4.340 0.000 0.000 0.199 312 R C -0.094 175.794 176.300 -0.687 0.000 0.984 312 R CA 0.344 56.189 56.100 -0.424 0.000 1.015 312 R CB -0.652 29.409 30.300 -0.399 0.000 0.930 312 R HN 0.506 nan 8.270 nan 0.000 0.475 313 H N 0.589 119.350 119.070 -0.516 0.000 2.716 313 H HA 0.241 4.797 4.556 0.000 0.000 0.260 313 H C -0.543 174.535 175.328 -0.417 0.000 1.280 313 H CA -0.723 55.023 56.048 -0.503 0.000 1.506 313 H CB 0.784 30.085 29.762 -0.769 0.000 1.514 313 H HN -0.349 nan 8.280 nan 0.000 0.502 314 K N 3.730 123.889 120.400 -0.402 0.000 2.472 314 K HA 0.063 4.383 4.320 0.000 0.000 0.280 314 K C -2.311 174.184 176.600 -0.175 0.000 1.028 314 K CA -1.344 54.595 56.287 -0.580 0.000 1.045 314 K CB 0.157 31.857 32.500 -1.333 0.000 0.902 314 K HN 0.458 nan 8.250 nan 0.000 0.478 315 P HA 0.028 nan 4.420 nan 0.000 0.271 315 P C 0.489 178.021 177.300 0.386 0.000 1.218 315 P CA -0.127 63.088 63.100 0.192 0.000 0.780 315 P CB 0.461 32.257 31.700 0.159 0.000 0.901 316 T N -1.158 113.562 114.554 0.275 0.000 3.113 316 T HA 0.119 4.469 4.350 0.000 0.000 0.256 316 T C 0.567 175.395 174.700 0.214 0.000 1.131 316 T CA 0.605 62.866 62.100 0.268 0.000 1.074 316 T CB -0.039 68.947 68.868 0.197 0.000 0.944 316 T HN 0.382 nan 8.240 nan 0.000 0.516 317 K N 0.169 120.690 120.400 0.202 0.000 2.546 317 K HA 0.622 4.942 4.320 0.000 0.000 0.264 317 K C -1.972 174.685 176.600 0.095 0.000 0.937 317 K CA -0.801 55.534 56.287 0.081 0.000 0.833 317 K CB 3.184 35.660 32.500 -0.039 0.000 1.378 317 K HN -0.105 nan 8.250 nan 0.000 0.432 318 V N 3.462 123.366 119.914 -0.017 0.000 2.588 318 V HA 0.423 4.543 4.120 0.000 0.000 0.304 318 V C -0.485 175.450 176.094 -0.265 0.000 1.042 318 V CA -0.934 61.342 62.300 -0.040 0.000 0.877 318 V CB 1.611 33.396 31.823 -0.063 0.000 0.996 318 V HN 0.560 nan 8.190 nan 0.000 0.425 319 L N 3.953 124.972 121.223 -0.340 0.000 2.312 319 L HA 0.506 4.846 4.340 0.000 0.000 0.281 319 L C 0.939 177.527 176.870 -0.470 0.000 1.070 319 L CA -0.147 54.345 54.840 -0.581 0.000 0.805 319 L CB 1.699 43.226 42.059 -0.887 0.000 1.174 319 L HN 0.838 nan 8.230 nan 0.000 0.434 320 S N 2.222 117.566 115.700 -0.594 0.000 2.617 320 S HA 0.236 4.706 4.470 0.000 0.000 0.259 320 S C -1.942 172.413 174.600 -0.407 0.000 1.301 320 S CA -1.042 56.623 58.200 -0.891 0.000 0.984 320 S CB 0.628 62.678 63.200 -1.918 0.000 0.954 320 S HN 0.444 nan 8.310 nan 0.000 0.572 321 P HA 0.000 nan 4.420 nan 0.000 0.231 321 P C 0.753 178.034 177.300 -0.031 0.000 1.158 321 P CA 0.815 63.883 63.100 -0.054 0.000 0.763 321 P CB -0.113 31.588 31.700 0.003 0.000 0.805 322 E N -1.471 118.601 120.200 -0.213 0.000 2.209 322 E HA -0.201 4.149 4.350 0.000 0.000 0.196 322 E C 0.961 177.411 176.600 -0.250 0.000 0.993 322 E CA 1.084 57.314 56.400 -0.283 0.000 0.819 322 E CB -0.522 28.983 29.700 -0.325 0.000 0.745 322 E HN 0.448 nan 8.360 nan 0.000 0.477 323 Y N -0.256 120.012 120.300 -0.053 0.000 2.546 323 Y HA 0.222 4.772 4.550 -0.000 0.000 0.287 323 Y C 0.633 176.745 175.900 0.354 0.000 1.158 323 Y CA 0.377 58.531 58.100 0.089 0.000 1.307 323 Y CB 0.566 38.916 38.460 -0.182 0.000 1.036 323 Y HN -0.065 nan 8.280 nan 0.000 0.532 324 L N 0.340 121.772 121.223 0.348 0.000 2.727 324 L HA 0.192 4.532 4.340 0.000 0.000 0.255 324 L C -1.650 175.357 176.870 0.228 0.000 0.983 324 L CA -0.283 54.744 54.840 0.313 0.000 0.945 324 L CB 0.713 42.986 42.059 0.358 0.000 1.242 324 L HN 0.142 nan 8.230 nan 0.000 0.449 325 W N 4.036 125.274 121.300 -0.104 0.000 2.929 325 W HA 0.467 5.126 4.660 -0.000 0.000 0.345 325 W C -1.482 174.949 176.519 -0.146 0.000 1.151 325 W CA -0.401 56.870 57.345 -0.124 0.000 1.111 325 W CB 2.249 31.611 29.460 -0.164 0.000 1.449 325 W HN 0.370 nan 8.180 nan 0.000 0.572 326 D N 2.682 122.716 120.400 -0.610 0.000 2.389 326 D HA 0.067 4.707 4.640 0.000 0.000 0.256 326 D C 0.557 176.668 176.300 -0.316 0.000 1.239 326 D CA -0.116 53.663 54.000 -0.368 0.000 0.925 326 D CB 1.610 42.194 40.800 -0.361 0.000 1.145 326 D HN 0.517 nan 8.370 nan 0.000 0.542 327 Q N 2.498 122.312 119.800 0.023 0.000 2.167 327 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 327 Q C 1.647 177.701 176.000 0.090 0.000 0.970 327 Q CA 1.327 57.237 55.803 0.178 0.000 0.855 327 Q CB 0.319 29.157 28.738 0.166 0.000 0.911 327 Q HN 0.609 nan 8.270 nan 0.000 0.438 328 Q N -0.362 119.450 119.800 0.019 0.000 2.050 328 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 328 Q C 1.631 177.629 176.000 -0.003 0.000 0.980 328 Q CA 1.207 57.021 55.803 0.018 0.000 0.840 328 Q CB 0.090 28.829 28.738 0.003 0.000 0.898 328 Q HN 0.384 nan 8.270 nan 0.000 0.424 329 L N -0.295 120.889 121.223 -0.065 0.000 2.307 329 L HA 0.095 4.435 4.340 0.000 0.000 0.211 329 L C 1.453 178.266 176.870 -0.096 0.000 1.099 329 L CA 1.105 55.893 54.840 -0.086 0.000 0.816 329 L CB 0.323 42.303 42.059 -0.133 0.000 0.952 329 L HN 0.257 nan 8.230 nan 0.000 0.455 330 L N -2.313 118.834 121.223 -0.125 0.000 2.966 330 L HA 0.450 4.790 4.340 0.000 0.000 0.262 330 L C 1.168 178.224 176.870 0.310 0.000 1.165 330 L CA 0.205 55.022 54.840 -0.037 0.000 0.978 330 L CB 0.092 41.846 42.059 -0.510 0.000 1.337 330 L HN 0.263 nan 8.230 nan 0.000 0.563 331 G N 0.725 109.710 108.800 0.307 0.000 2.569 331 G HA2 -0.335 3.625 3.960 0.000 0.000 0.259 331 G HA3 -0.335 3.625 3.960 0.000 0.000 0.259 331 G C -1.114 174.142 174.900 0.594 0.000 1.263 331 G CA 0.144 45.475 45.100 0.386 0.000 0.928 331 G HN 0.195 nan 8.290 nan 0.000 0.572 332 W N 3.309 124.742 121.300 0.222 0.000 2.387 332 W HA 0.537 5.197 4.660 0.000 0.000 0.285 332 W C -1.903 174.627 176.519 0.018 0.000 1.011 332 W CA -2.006 55.379 57.345 0.066 0.000 1.576 332 W CB -0.116 29.355 29.460 0.018 0.000 1.540 332 W HN 0.721 nan 8.180 nan 0.000 0.383 333 P HA 0.222 nan 4.420 nan 0.000 0.272 333 P C 0.708 178.098 177.300 0.150 0.000 1.223 333 P CA 0.125 63.358 63.100 0.222 0.000 0.784 333 P CB 1.231 33.084 31.700 0.254 0.000 0.923 334 A N 2.091 124.950 122.820 0.064 0.000 1.978 334 A HA -0.147 4.173 4.320 0.000 0.000 0.220 334 A C 2.107 179.702 177.584 0.017 0.000 1.170 334 A CA 1.760 53.799 52.037 0.003 0.000 0.636 334 A CB -1.401 17.589 19.000 -0.017 0.000 0.810 334 A HN 0.434 nan 8.150 nan 0.000 0.448 335 V N -0.252 119.682 119.914 0.034 0.000 2.867 335 V HA 0.001 4.121 4.120 0.000 0.000 0.260 335 V C 0.581 176.695 176.094 0.033 0.000 1.099 335 V CA 1.010 63.306 62.300 -0.006 0.000 1.122 335 V CB -0.451 31.386 31.823 0.024 0.000 0.708 335 V HN 0.434 nan 8.190 nan 0.000 0.490 336 L N 0.861 122.112 121.223 0.047 0.000 2.283 336 L HA 0.436 4.776 4.340 0.000 0.000 0.281 336 L C 1.313 178.310 176.870 0.211 0.000 1.033 336 L CA -0.238 54.621 54.840 0.033 0.000 0.848 336 L CB 1.032 42.907 42.059 -0.306 0.000 1.226 336 L HN 0.099 nan 8.230 nan 0.000 0.429 337 R N 1.488 122.080 120.500 0.154 0.000 2.236 337 R HA 0.092 4.432 4.340 0.000 0.000 0.208 337 R C -0.083 176.359 176.300 0.237 0.000 1.036 337 R CA 0.744 56.944 56.100 0.167 0.000 1.001 337 R CB 0.212 30.557 30.300 0.074 0.000 0.896 337 R HN 0.507 nan 8.270 nan 0.000 0.464 338 K N 0.457 120.925 120.400 0.114 0.000 2.527 338 K HA 0.391 4.711 4.320 0.000 0.000 0.260 338 K C -1.284 175.135 176.600 -0.302 0.000 0.937 338 K CA -0.595 55.684 56.287 -0.012 0.000 0.826 338 K CB 2.510 34.991 32.500 -0.031 0.000 1.359 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.727 124.658 121.223 -0.487 0.000 2.324 339 L HA 0.430 4.770 4.340 0.000 0.000 0.274 339 L C 0.906 177.577 176.870 -0.331 0.000 1.012 339 L CA -0.462 54.045 54.840 -0.556 0.000 0.859 339 L CB 1.041 42.597 42.059 -0.839 0.000 1.224 339 L HN 0.539 nan 8.230 nan 0.000 0.429 340 R N 2.363 122.708 120.500 -0.258 0.000 2.090 340 R HA 0.159 4.499 4.340 0.000 0.000 0.219 340 R C -0.011 176.298 176.300 0.015 0.000 1.100 340 R CA 0.908 56.909 56.100 -0.165 0.000 0.991 340 R CB 0.435 30.556 30.300 -0.299 0.000 0.893 340 R HN 0.320 nan 8.270 nan 0.000 0.443 341 F N 1.749 121.587 119.950 -0.185 0.000 2.562 341 F HA 0.300 4.827 4.527 0.000 0.000 0.319 341 F C -0.778 174.936 175.800 -0.143 0.000 1.154 341 F CA -0.746 57.099 58.000 -0.258 0.000 0.931 341 F CB 1.877 40.743 39.000 -0.223 0.000 1.198 341 F HN -0.102 nan 8.300 nan 0.000 0.444 342 T N 2.360 116.670 114.554 -0.408 0.000 2.901 342 T HA 0.818 5.168 4.350 0.000 0.000 0.293 342 T C -0.410 174.049 174.700 -0.401 0.000 1.084 342 T CA -0.893 61.020 62.100 -0.312 0.000 1.008 342 T CB 1.590 70.377 68.868 -0.134 0.000 1.170 342 T HN 0.779 nan 8.240 nan 0.000 0.509 343 A N 1.142 123.792 122.820 -0.283 0.000 2.386 343 A HA 0.599 4.919 4.320 0.000 0.000 0.248 343 A C 0.220 177.718 177.584 -0.143 0.000 1.082 343 A CA -0.607 51.282 52.037 -0.246 0.000 0.789 343 A CB -0.033 18.849 19.000 -0.196 0.000 1.025 343 A HN 0.907 nan 8.150 nan 0.000 0.490 344 V N 4.855 124.713 119.914 -0.093 0.000 2.406 344 V HA 0.294 4.414 4.120 0.000 0.000 0.272 344 V C -1.134 174.997 176.094 0.062 0.000 1.043 344 V CA -0.911 61.407 62.300 0.030 0.000 0.915 344 V CB 0.534 32.459 31.823 0.171 0.000 0.988 344 V HN 1.010 nan 8.190 nan 0.000 0.466 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.133 63.100 0.056 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726