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 1zjo_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 -0.001 0.000 1.145 63 M N 8.317 127.530 119.600 -0.645 0.000 2.101 63 M HA 0.621 5.101 4.480 -0.000 0.000 0.340 63 M C -1.197 174.658 176.300 -0.741 0.000 1.057 63 M CA -0.824 54.169 55.300 -0.511 0.000 0.984 63 M CB 0.900 33.319 32.600 -0.303 0.000 1.560 63 M HN 0.472 nan 8.290 nan 0.000 0.435 64 V N 2.414 122.037 119.914 -0.485 0.000 3.185 64 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 64 V C 0.431 176.406 176.094 -0.198 0.000 1.090 64 V CA -0.659 61.450 62.300 -0.319 0.000 1.107 64 V CB 0.820 32.590 31.823 -0.088 0.000 1.061 64 V HN 0.950 nan 8.190 nan 0.000 0.480 65 S N 1.978 117.612 115.700 -0.111 0.000 2.572 65 S HA 0.368 4.838 4.470 -0.000 0.000 0.279 65 S C -0.162 174.416 174.600 -0.036 0.000 1.341 65 S CA -0.580 57.583 58.200 -0.062 0.000 1.043 65 S CB -0.292 62.895 63.200 -0.021 0.000 0.887 65 S HN 0.658 nan 8.310 nan 0.000 0.516 66 L N 5.561 126.771 121.223 -0.023 0.000 2.436 66 L HA 0.397 4.737 4.340 -0.000 0.000 0.265 66 L C -1.368 175.513 176.870 0.017 0.000 1.168 66 L CA -1.627 53.213 54.840 0.000 0.000 0.815 66 L CB 0.264 42.332 42.059 0.015 0.000 1.109 66 L HN 0.636 nan 8.230 nan 0.000 0.462 67 P HA 0.134 nan 4.420 nan 0.000 0.279 67 P C -0.996 176.329 177.300 0.043 0.000 1.276 67 P CA -0.856 62.262 63.100 0.029 0.000 0.801 67 P CB 0.638 32.355 31.700 0.028 0.000 1.127 68 R N 1.089 121.608 120.500 0.033 0.000 2.570 68 R HA 0.258 4.597 4.340 -0.000 0.000 0.277 68 R C -0.529 175.802 176.300 0.051 0.000 1.039 68 R CA 0.444 56.563 56.100 0.031 0.000 1.065 68 R CB -0.101 30.207 30.300 0.012 0.000 0.964 68 R HN 0.460 nan 8.270 nan 0.000 0.428 69 M N 4.019 123.661 119.600 0.070 0.000 2.446 69 M HA 0.301 4.781 4.480 -0.000 0.000 0.294 69 M C -1.341 174.963 176.300 0.007 0.000 1.158 69 M CA -1.091 54.286 55.300 0.128 0.000 0.899 69 M CB 2.721 35.510 32.600 0.316 0.000 1.687 69 M HN 0.279 nan 8.290 nan 0.000 0.455 70 V N 3.602 123.529 119.914 0.021 0.000 2.357 70 V HA 0.622 4.742 4.120 -0.000 0.000 0.284 70 V C -1.240 174.852 176.094 -0.004 0.000 1.018 70 V CA -0.470 61.766 62.300 -0.107 0.000 0.841 70 V CB 0.682 32.474 31.823 -0.051 0.000 0.991 70 V HN 0.830 nan 8.190 nan 0.000 0.437 71 Y N 3.402 123.702 120.300 -0.001 0.000 2.638 71 Y HA 0.807 5.357 4.550 -0.000 0.000 0.335 71 Y C -2.930 172.967 175.900 -0.005 0.000 1.155 71 Y CA -3.091 55.007 58.100 -0.003 0.000 1.046 71 Y CB 0.306 38.766 38.460 0.001 0.000 1.303 71 Y HN 0.407 nan 8.280 nan 0.000 0.460 72 P HA 0.041 nan 4.420 nan 0.000 0.264 72 P C -0.935 176.460 177.300 0.158 0.000 1.193 72 P CA -0.134 63.032 63.100 0.110 0.000 0.763 72 P CB 0.631 32.383 31.700 0.087 0.000 0.810 73 Q N 5.042 124.875 119.800 0.056 0.000 2.289 73 Q HA 0.117 4.457 4.340 -0.000 0.000 0.273 73 Q C -1.861 174.188 176.000 0.081 0.000 1.029 73 Q CA -1.616 54.224 55.803 0.063 0.000 0.896 73 Q CB 0.293 29.035 28.738 0.006 0.000 1.182 73 Q HN 0.337 nan 8.270 nan 0.000 0.385 74 P HA 0.084 nan 4.420 nan 0.000 0.269 74 P C -1.221 176.105 177.300 0.042 0.000 1.209 74 P CA 0.008 63.150 63.100 0.069 0.000 0.776 74 P CB 0.637 32.382 31.700 0.075 0.000 0.876 75 K N 2.409 122.826 120.400 0.028 0.000 2.316 75 K HA 0.178 4.498 4.320 -0.000 0.000 0.267 75 K C 1.265 177.874 176.600 0.015 0.000 1.025 75 K CA -0.813 55.484 56.287 0.017 0.000 0.896 75 K CB 1.343 33.848 32.500 0.010 0.000 1.124 75 K HN 0.099 nan 8.250 nan 0.000 0.451 76 V N 2.650 122.573 119.914 0.015 0.000 2.380 76 V HA -0.229 3.890 4.120 -0.000 0.000 0.251 76 V C 1.641 177.740 176.094 0.009 0.000 1.063 76 V CA 1.691 63.999 62.300 0.014 0.000 1.055 76 V CB -0.349 31.483 31.823 0.014 0.000 0.657 76 V HN 0.580 nan 8.190 nan 0.000 0.455 77 L N -0.469 120.757 121.223 0.006 0.000 2.685 77 L HA 0.185 4.525 4.340 -0.000 0.000 0.233 77 L C 0.169 177.038 176.870 -0.001 0.000 1.173 77 L CA 0.176 55.017 54.840 0.003 0.000 0.961 77 L CB -0.169 41.892 42.059 0.002 0.000 1.217 77 L HN 0.216 nan 8.230 nan 0.000 0.478 78 T N 1.732 116.286 114.554 -0.001 0.000 2.892 78 T HA 0.311 4.661 4.350 -0.000 0.000 0.311 78 T C -2.308 172.388 174.700 -0.007 0.000 1.033 78 T CA -1.035 61.062 62.100 -0.006 0.000 0.991 78 T CB 1.698 70.562 68.868 -0.006 0.000 0.981 78 T HN -0.044 nan 8.240 nan 0.000 0.457 79 P HA 0.067 nan 4.420 nan 0.000 0.267 79 P C 1.137 178.424 177.300 -0.021 0.000 1.200 79 P CA -0.350 62.740 63.100 -0.015 0.000 0.772 79 P CB 0.773 32.460 31.700 -0.022 0.000 0.855 80 C N 3.941 123.230 119.300 -0.018 0.000 2.442 80 C HA -0.029 4.431 4.460 -0.000 0.000 0.279 80 C C 1.016 175.977 174.990 -0.048 0.000 1.237 80 C CA 0.789 59.794 59.018 -0.022 0.000 1.722 80 C CB -0.786 26.954 27.740 -0.000 0.000 2.056 80 C HN 0.506 nan 8.230 nan 0.000 0.469 81 R N 0.021 120.479 120.500 -0.070 0.000 2.686 81 R HA 0.314 4.654 4.340 -0.000 0.000 0.283 81 R C 0.011 176.243 176.300 -0.114 0.000 0.978 81 R CA -0.368 55.660 56.100 -0.121 0.000 0.897 81 R CB 1.207 31.380 30.300 -0.212 0.000 1.192 81 R HN 0.473 nan 8.270 nan 0.000 0.457 82 K N 0.388 120.723 120.400 -0.109 0.000 2.355 82 K HA 0.023 4.343 4.320 -0.000 0.000 0.198 82 K C 0.408 176.947 176.600 -0.101 0.000 1.039 82 K CA 0.291 56.527 56.287 -0.085 0.000 1.075 82 K CB 0.616 33.080 32.500 -0.060 0.000 0.870 82 K HN 0.489 nan 8.250 nan 0.000 0.540 83 D N 0.675 120.983 120.400 -0.152 0.000 2.360 83 D HA -0.030 4.610 4.640 -0.000 0.000 0.210 83 D C 0.643 176.805 176.300 -0.229 0.000 1.047 83 D CA 0.104 54.007 54.000 -0.162 0.000 0.854 83 D CB 0.195 40.897 40.800 -0.164 0.000 0.936 83 D HN 0.019 nan 8.370 nan 0.000 0.514 84 V N -2.742 116.979 119.914 -0.322 0.000 3.147 84 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 84 V C -0.933 175.033 176.094 -0.214 0.000 1.209 84 V CA -1.523 60.540 62.300 -0.395 0.000 1.023 84 V CB 2.049 33.197 31.823 -1.125 0.000 1.059 84 V HN -0.027 nan 8.190 nan 0.000 0.435 85 L N 3.205 124.415 121.223 -0.022 0.000 2.361 85 L HA 0.554 4.894 4.340 -0.000 0.000 0.278 85 L C 0.897 177.870 176.870 0.171 0.000 1.113 85 L CA 0.779 55.672 54.840 0.089 0.000 0.849 85 L CB 1.505 43.671 42.059 0.180 0.000 1.155 85 L HN 0.927 nan 8.230 nan 0.000 0.452 86 V N 3.513 123.494 119.914 0.113 0.000 3.578 86 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 86 V C 0.146 176.308 176.094 0.112 0.000 1.376 86 V CA 0.177 62.587 62.300 0.183 0.000 1.083 86 V CB 0.298 32.196 31.823 0.125 0.000 0.911 86 V HN 0.486 nan 8.190 nan 0.000 0.433 87 V N 1.215 121.163 119.914 0.057 0.000 2.851 87 V HA 0.667 4.787 4.120 -0.000 0.000 0.307 87 V C 0.142 176.188 176.094 -0.080 0.000 1.129 87 V CA 0.494 62.782 62.300 -0.019 0.000 0.932 87 V CB 2.419 34.231 31.823 -0.017 0.000 1.024 87 V HN 0.668 nan 8.190 nan 0.000 0.426 88 T N 3.665 118.068 114.554 -0.253 0.000 2.816 88 T HA 0.475 4.825 4.350 -0.000 0.000 0.282 88 T C -1.972 172.467 174.700 -0.434 0.000 0.993 88 T CA -1.304 60.508 62.100 -0.479 0.000 0.994 88 T CB 1.293 69.379 68.868 -1.303 0.000 1.025 88 T HN 0.519 nan 8.240 nan 0.000 0.529 89 P HA 0.081 nan 4.420 nan 0.000 0.228 89 P C 0.270 177.628 177.300 0.098 0.000 1.151 89 P CA 0.594 63.671 63.100 -0.038 0.000 0.770 89 P CB -0.172 31.590 31.700 0.104 0.000 0.786 90 W N -1.875 119.484 121.300 0.099 0.000 3.067 90 W HA 0.508 5.168 4.660 -0.000 0.000 0.417 90 W C -0.325 176.242 176.519 0.080 0.000 1.029 90 W CA -0.576 56.816 57.345 0.077 0.000 1.992 90 W CB -0.966 28.538 29.460 0.073 0.000 1.122 90 W HN -0.333 nan 8.180 nan 0.000 0.681 91 L N 0.619 121.803 121.223 -0.065 0.000 3.717 91 L HA -0.250 4.090 4.340 -0.000 0.000 0.411 91 L C 0.500 177.348 176.870 -0.037 0.000 1.233 91 L CA 0.600 55.418 54.840 -0.036 0.000 0.917 91 L CB -2.135 39.954 42.059 0.050 0.000 1.902 91 L HN 0.405 nan 8.230 nan 0.000 0.894 92 A N 0.574 123.283 122.820 -0.185 0.000 2.292 92 A HA 0.802 5.122 4.320 -0.000 0.000 0.319 92 A C -1.957 175.578 177.584 -0.081 0.000 1.206 92 A CA -1.338 50.669 52.037 -0.050 0.000 0.835 92 A CB 0.731 19.770 19.000 0.066 0.000 1.164 92 A HN 0.089 nan 8.150 nan 0.000 0.505 93 P HA 0.247 nan 4.420 nan 0.000 0.271 93 P C -0.768 176.508 177.300 -0.040 0.000 1.218 93 P CA 0.230 63.321 63.100 -0.015 0.000 0.780 93 P CB 0.766 32.468 31.700 0.003 0.000 0.901 94 I N 2.534 123.102 120.570 -0.003 0.000 2.330 94 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 94 I C 0.227 176.324 176.117 -0.033 0.000 1.001 94 I CA -1.150 60.113 61.300 -0.062 0.000 1.193 94 I CB 1.647 39.670 38.000 0.039 0.000 1.345 94 I HN 0.003 nan 8.210 nan 0.000 0.461 95 V N 6.391 126.175 119.914 -0.216 0.000 2.387 95 V HA 0.099 4.219 4.120 -0.000 0.000 0.260 95 V C -0.587 175.460 176.094 -0.078 0.000 1.054 95 V CA -0.099 62.130 62.300 -0.118 0.000 0.967 95 V CB -0.669 30.960 31.823 -0.323 0.000 1.036 95 V HN 0.571 nan 8.190 nan 0.000 0.481 96 W N 1.940 123.355 121.300 0.192 0.000 2.882 96 W HA 0.581 5.241 4.660 -0.000 0.000 0.345 96 W C 0.148 176.783 176.519 0.193 0.000 1.125 96 W CA -1.016 56.428 57.345 0.164 0.000 1.167 96 W CB 1.125 30.617 29.460 0.054 0.000 1.431 96 W HN 0.421 nan 8.180 nan 0.000 0.543 97 E N 0.669 121.084 120.200 0.358 0.000 2.415 97 E HA 0.374 4.724 4.350 -0.000 0.000 0.263 97 E C 1.008 177.592 176.600 -0.026 0.000 0.995 97 E CA 1.881 58.326 56.400 0.075 0.000 0.915 97 E CB 0.422 30.149 29.700 0.044 0.000 0.951 97 E HN 0.676 nan 8.360 nan 0.000 0.449 98 G N 2.829 111.482 108.800 -0.245 0.000 2.213 98 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.226 98 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.226 98 G C 0.976 175.805 174.900 -0.118 0.000 0.992 98 G CA 0.685 45.681 45.100 -0.174 0.000 0.632 98 G HN 0.814 nan 8.290 nan 0.000 0.511 99 T N -1.177 113.358 114.554 -0.031 0.000 3.057 99 T HA 0.540 4.890 4.350 -0.000 0.000 0.254 99 T C 0.704 175.492 174.700 0.147 0.000 1.094 99 T CA 1.008 63.170 62.100 0.105 0.000 1.088 99 T CB -0.164 68.856 68.868 0.253 0.000 0.934 99 T HN 1.345 nan 8.240 nan 0.000 0.497 100 F N -0.026 119.931 119.950 0.011 0.000 2.576 100 F HA 0.701 5.228 4.527 -0.000 0.000 0.313 100 F C -0.817 174.953 175.800 -0.049 0.000 1.078 100 F CA -2.042 55.946 58.000 -0.020 0.000 0.921 100 F CB 1.061 40.051 39.000 -0.016 0.000 1.232 100 F HN -0.211 nan 8.300 nan 0.000 0.459 101 N N 3.072 121.821 118.700 0.082 0.000 2.485 101 N HA 0.141 4.881 4.740 -0.000 0.000 0.243 101 N C 0.398 175.964 175.510 0.092 0.000 0.987 101 N CA -0.270 52.759 53.050 -0.034 0.000 0.940 101 N CB 1.196 39.584 38.487 -0.164 0.000 1.122 101 N HN 0.930 nan 8.380 nan 0.000 0.509 102 I N 3.316 123.971 120.570 0.142 0.000 2.567 102 I HA -0.166 4.004 4.170 -0.000 0.000 0.257 102 I C 1.262 177.425 176.117 0.077 0.000 1.184 102 I CA 1.215 62.620 61.300 0.175 0.000 1.451 102 I CB 0.042 38.101 38.000 0.099 0.000 1.089 102 I HN 0.496 nan 8.210 nan 0.000 0.441 103 D N 0.321 120.732 120.400 0.018 0.000 2.117 103 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 103 D C 2.328 178.632 176.300 0.006 0.000 0.982 103 D CA 1.567 55.576 54.000 0.014 0.000 0.828 103 D CB -0.129 40.672 40.800 0.001 0.000 0.967 103 D HN 0.383 nan 8.370 nan 0.000 0.464 104 I N 0.805 121.339 120.570 -0.060 0.000 2.179 104 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 104 I C 2.512 178.646 176.117 0.029 0.000 1.088 104 I CA 0.724 61.983 61.300 -0.068 0.000 1.357 104 I CB -0.235 37.654 38.000 -0.184 0.000 1.051 104 I HN -0.047 nan 8.210 nan 0.000 0.409 105 L N 0.443 121.710 121.223 0.074 0.000 2.046 105 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 105 L C 2.368 179.395 176.870 0.262 0.000 1.077 105 L CA 1.250 56.194 54.840 0.173 0.000 0.747 105 L CB -0.808 41.324 42.059 0.121 0.000 0.896 105 L HN 0.323 nan 8.230 nan 0.000 0.432 106 N N -0.238 118.579 118.700 0.194 0.000 2.104 106 N HA -0.183 4.556 4.740 -0.000 0.000 0.190 106 N C 1.799 177.456 175.510 0.244 0.000 1.024 106 N CA 1.106 54.319 53.050 0.272 0.000 0.853 106 N CB -0.132 38.470 38.487 0.192 0.000 1.008 106 N HN 0.325 nan 8.380 nan 0.000 0.424 107 E N 1.255 121.536 120.200 0.136 0.000 2.031 107 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 107 E C 1.956 178.602 176.600 0.077 0.000 0.994 107 E CA 0.899 57.350 56.400 0.085 0.000 0.800 107 E CB -0.234 29.495 29.700 0.048 0.000 0.752 107 E HN 0.515 nan 8.360 nan 0.000 0.447 108 Q N -0.550 119.284 119.800 0.057 0.000 2.061 108 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 108 Q C 2.135 178.069 176.000 -0.110 0.000 0.984 108 Q CA 1.501 57.266 55.803 -0.064 0.000 0.846 108 Q CB -0.246 28.405 28.738 -0.145 0.000 0.902 108 Q HN 0.242 nan 8.270 nan 0.000 0.421 109 F N -0.041 119.934 119.950 0.042 0.000 2.293 109 F HA -0.049 4.478 4.527 -0.000 0.000 0.297 109 F C 2.385 178.269 175.800 0.141 0.000 1.089 109 F CA 0.578 58.614 58.000 0.062 0.000 1.377 109 F CB 0.095 39.064 39.000 -0.052 0.000 1.051 109 F HN -0.080 nan 8.300 nan 0.000 0.511 110 R N 0.389 121.080 120.500 0.319 0.000 2.090 110 R HA -0.005 4.335 4.340 -0.000 0.000 0.228 110 R C 2.138 178.497 176.300 0.097 0.000 1.110 110 R CA 0.826 57.035 56.100 0.182 0.000 0.973 110 R CB -1.069 29.267 30.300 0.060 0.000 0.869 110 R HN 0.333 nan 8.270 nan 0.000 0.440 111 L N 1.039 122.298 121.223 0.060 0.000 2.450 111 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 111 L C 1.596 178.475 176.870 0.015 0.000 1.149 111 L CA 0.910 55.760 54.840 0.018 0.000 0.816 111 L CB -0.131 41.917 42.059 -0.018 0.000 0.932 111 L HN 0.055 nan 8.230 nan 0.000 0.449 112 Q N -0.632 119.189 119.800 0.035 0.000 2.282 112 Q HA 0.044 4.384 4.340 -0.000 0.000 0.206 112 Q C 0.130 176.183 176.000 0.087 0.000 0.878 112 Q CA -0.061 55.765 55.803 0.039 0.000 0.944 112 Q CB 0.126 28.868 28.738 0.008 0.000 1.100 112 Q HN 0.473 nan 8.270 nan 0.000 0.509 113 N N 1.384 120.147 118.700 0.106 0.000 2.714 113 N HA -0.141 4.599 4.740 -0.000 0.000 0.253 113 N C -1.008 174.591 175.510 0.147 0.000 1.024 113 N CA 0.120 53.236 53.050 0.111 0.000 0.726 113 N CB -0.307 38.225 38.487 0.075 0.000 0.908 113 N HN 0.065 nan 8.380 nan 0.000 0.542 114 T N 1.417 116.104 114.554 0.221 0.000 2.888 114 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 114 T C 0.314 175.141 174.700 0.212 0.000 1.001 114 T CA 0.334 62.593 62.100 0.265 0.000 1.147 114 T CB 1.205 70.313 68.868 0.400 0.000 0.931 114 T HN 0.136 nan 8.240 nan 0.000 0.541 115 T N 4.046 118.716 114.554 0.193 0.000 2.792 115 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 115 T C -0.219 174.592 174.700 0.185 0.000 0.990 115 T CA -0.527 61.669 62.100 0.159 0.000 0.960 115 T CB 0.531 69.488 68.868 0.148 0.000 0.939 115 T HN 0.301 nan 8.240 nan 0.000 0.439 116 I N 2.478 123.131 120.570 0.138 0.000 2.404 116 I HA 0.555 4.725 4.170 -0.000 0.000 0.293 116 I C 0.829 177.060 176.117 0.190 0.000 0.992 116 I CA -0.354 61.043 61.300 0.161 0.000 1.149 116 I CB 1.636 39.659 38.000 0.038 0.000 1.315 116 I HN 0.702 nan 8.210 nan 0.000 0.446 117 G N 5.713 114.649 108.800 0.226 0.000 2.332 117 G HA2 0.605 4.565 3.960 -0.000 0.000 0.310 117 G HA3 0.605 4.565 3.960 -0.000 0.000 0.310 117 G C -1.374 173.655 174.900 0.215 0.000 1.123 117 G CA -0.384 44.884 45.100 0.280 0.000 0.873 117 G HN 0.453 nan 8.290 nan 0.000 0.460 118 L N 2.851 124.188 121.223 0.191 0.000 2.319 118 L HA 0.655 4.994 4.340 -0.000 0.000 0.281 118 L C 0.487 177.492 176.870 0.224 0.000 1.005 118 L CA -0.513 54.389 54.840 0.104 0.000 0.828 118 L CB 1.755 43.748 42.059 -0.110 0.000 1.227 118 L HN 0.602 nan 8.230 nan 0.000 0.415 119 T N 2.815 117.460 114.554 0.151 0.000 2.859 119 T HA 0.825 5.175 4.350 -0.000 0.000 0.281 119 T C -0.363 174.420 174.700 0.137 0.000 1.005 119 T CA -0.402 61.830 62.100 0.220 0.000 1.025 119 T CB 1.502 70.479 68.868 0.182 0.000 0.977 119 T HN 0.822 nan 8.240 nan 0.000 0.458 120 V N -0.167 119.828 119.914 0.134 0.000 3.012 120 V HA 0.824 4.944 4.120 -0.000 0.000 0.307 120 V C -1.587 174.540 176.094 0.054 0.000 1.166 120 V CA -1.408 60.910 62.300 0.030 0.000 0.974 120 V CB 1.530 33.178 31.823 -0.293 0.000 1.040 120 V HN 0.820 nan 8.190 nan 0.000 0.428 121 F N 2.073 122.007 119.950 -0.028 0.000 2.436 121 F HA 0.883 5.410 4.527 -0.000 0.000 0.340 121 F C 0.601 176.385 175.800 -0.027 0.000 1.113 121 F CA -0.335 57.681 58.000 0.026 0.000 1.022 121 F CB 2.233 41.203 39.000 -0.050 0.000 1.128 121 F HN 0.926 nan 8.300 nan 0.000 0.466 122 A N 5.398 128.317 122.820 0.164 0.000 2.763 122 A HA 0.681 5.001 4.320 -0.000 0.000 0.325 122 A C -1.118 176.585 177.584 0.198 0.000 1.209 122 A CA -0.427 51.711 52.037 0.168 0.000 0.764 122 A CB -0.137 18.933 19.000 0.117 0.000 1.120 122 A HN 0.489 nan 8.150 nan 0.000 0.463 123 I N 1.739 122.455 120.570 0.243 0.000 2.525 123 I HA 0.407 4.576 4.170 -0.000 0.000 0.301 123 I C 0.853 177.121 176.117 0.252 0.000 0.992 123 I CA -0.276 61.155 61.300 0.218 0.000 1.162 123 I CB 1.162 39.277 38.000 0.191 0.000 1.332 123 I HN 0.898 nan 8.210 nan 0.000 0.458 124 K N 3.300 123.796 120.400 0.161 0.000 1.779 124 K HA -0.273 4.047 4.320 -0.000 0.000 0.128 124 K C 1.287 177.942 176.600 0.092 0.000 1.288 124 K CA 1.736 58.093 56.287 0.116 0.000 0.398 124 K CB -0.979 31.593 32.500 0.120 0.000 0.609 124 K HN 0.681 nan 8.250 nan 0.000 0.874 125 K N 1.468 121.886 120.400 0.030 0.000 2.360 125 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 125 K C 1.835 178.383 176.600 -0.087 0.000 1.046 125 K CA 1.987 58.228 56.287 -0.078 0.000 0.945 125 K CB -0.382 32.020 32.500 -0.164 0.000 0.750 125 K HN 0.530 nan 8.250 nan 0.000 0.464 126 Y N 2.051 122.448 120.300 0.162 0.000 2.571 126 Y HA -0.105 4.445 4.550 -0.000 0.000 0.294 126 Y C 2.350 178.384 175.900 0.223 0.000 1.141 126 Y CA 0.810 59.097 58.100 0.311 0.000 1.308 126 Y CB -0.373 38.230 38.460 0.237 0.000 1.002 126 Y HN 0.020 nan 8.280 nan 0.000 0.551 127 V N -2.625 117.412 119.914 0.204 0.000 2.720 127 V HA -0.201 3.919 4.120 -0.000 0.000 0.256 127 V C 2.193 178.317 176.094 0.050 0.000 1.082 127 V CA 1.476 63.847 62.300 0.119 0.000 1.101 127 V CB -1.325 30.537 31.823 0.065 0.000 0.693 127 V HN 0.281 nan 8.190 nan 0.000 0.479 128 A N -0.254 122.531 122.820 -0.060 0.000 2.121 128 A HA 0.071 4.391 4.320 -0.000 0.000 0.218 128 A C 1.782 179.226 177.584 -0.233 0.000 1.154 128 A CA 1.493 53.404 52.037 -0.210 0.000 0.679 128 A CB -0.786 17.982 19.000 -0.385 0.000 0.795 128 A HN 0.588 nan 8.150 nan 0.000 0.458 129 F N -0.524 119.463 119.950 0.062 0.000 2.743 129 F HA 0.172 4.699 4.527 -0.000 0.000 0.297 129 F C 1.768 177.638 175.800 0.117 0.000 1.131 129 F CA 0.132 58.188 58.000 0.092 0.000 1.426 129 F CB -0.301 38.774 39.000 0.125 0.000 1.116 129 F HN 0.094 nan 8.300 nan 0.000 0.583 130 L N 0.088 121.446 121.223 0.225 0.000 2.012 130 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 130 L C 2.612 179.591 176.870 0.182 0.000 1.073 130 L CA 1.568 56.514 54.840 0.178 0.000 0.748 130 L CB -0.565 41.547 42.059 0.087 0.000 0.891 130 L HN 0.085 nan 8.230 nan 0.000 0.431 131 K N 0.237 120.706 120.400 0.115 0.000 2.001 131 K HA -0.268 4.052 4.320 -0.000 0.000 0.214 131 K C 2.146 178.817 176.600 0.118 0.000 1.050 131 K CA 1.846 58.182 56.287 0.082 0.000 0.934 131 K CB -0.245 32.281 32.500 0.043 0.000 0.718 131 K HN 0.061 nan 8.250 nan 0.000 0.443 132 L N 0.644 121.960 121.223 0.155 0.000 2.046 132 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 132 L C 2.045 179.048 176.870 0.223 0.000 1.077 132 L CA 1.530 56.471 54.840 0.169 0.000 0.747 132 L CB -0.683 41.483 42.059 0.180 0.000 0.896 132 L HN 0.284 nan 8.230 nan 0.000 0.432 133 F N -0.314 119.729 119.950 0.155 0.000 2.069 133 F HA -0.262 4.264 4.527 -0.000 0.000 0.298 133 F C 2.080 177.988 175.800 0.180 0.000 1.113 133 F CA 2.091 60.214 58.000 0.205 0.000 1.214 133 F CB -0.298 38.807 39.000 0.174 0.000 0.978 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 L N -0.078 121.266 121.223 0.201 0.000 2.056 134 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 134 L C 2.409 179.220 176.870 -0.097 0.000 1.078 134 L CA 1.596 56.387 54.840 -0.081 0.000 0.749 134 L CB -0.838 41.136 42.059 -0.142 0.000 0.901 134 L HN 0.191 nan 8.230 nan 0.000 0.433 135 E N -0.173 120.022 120.200 -0.009 0.000 2.077 135 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 135 E C 2.151 178.757 176.600 0.011 0.000 0.989 135 E CA 1.993 58.393 56.400 0.000 0.000 0.800 135 E CB -0.123 29.596 29.700 0.031 0.000 0.746 135 E HN 0.596 nan 8.360 nan 0.000 0.452 136 T N -1.218 113.377 114.554 0.068 0.000 2.951 136 T HA 0.080 4.430 4.350 -0.000 0.000 0.268 136 T C 2.016 176.753 174.700 0.062 0.000 1.073 136 T CA 0.764 62.958 62.100 0.157 0.000 1.134 136 T CB -0.009 69.044 68.868 0.308 0.000 0.884 136 T HN 0.137 nan 8.240 nan 0.000 0.479 137 A N 1.849 124.586 122.820 -0.138 0.000 1.930 137 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 137 A C 2.431 179.902 177.584 -0.189 0.000 1.175 137 A CA 1.143 52.862 52.037 -0.530 0.000 0.627 137 A CB -0.489 18.229 19.000 -0.470 0.000 0.815 137 A HN 0.398 nan 8.150 nan 0.000 0.443 138 E N 0.238 120.402 120.200 -0.060 0.000 2.204 138 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 138 E C 1.754 178.296 176.600 -0.096 0.000 0.990 138 E CA 1.139 57.531 56.400 -0.014 0.000 0.821 138 E CB -0.162 29.535 29.700 -0.006 0.000 0.750 138 E HN 0.666 nan 8.360 nan 0.000 0.477 139 K N -0.733 119.560 120.400 -0.179 0.000 2.262 139 K HA 0.013 4.333 4.320 -0.000 0.000 0.200 139 K C 1.470 177.754 176.600 -0.527 0.000 1.049 139 K CA 0.619 56.689 56.287 -0.362 0.000 0.979 139 K CB 0.309 32.514 32.500 -0.493 0.000 0.773 139 K HN 0.185 nan 8.250 nan 0.000 0.474 140 H N -2.110 116.913 119.070 -0.078 0.000 3.457 140 H HA 0.097 4.653 4.556 -0.000 0.000 0.255 140 H C -0.566 174.627 175.328 -0.226 0.000 1.082 140 H CA -0.300 55.697 56.048 -0.085 0.000 1.189 140 H CB 0.428 30.216 29.762 0.044 0.000 1.511 140 H HN -0.030 nan 8.280 nan 0.000 0.527 141 F N 3.648 123.322 119.950 -0.461 0.000 2.390 141 F HA 0.245 4.772 4.527 -0.000 0.000 0.361 141 F C 0.735 176.341 175.800 -0.323 0.000 1.124 141 F CA -0.677 56.998 58.000 -0.542 0.000 1.149 141 F CB 0.413 38.884 39.000 -0.883 0.000 1.160 141 F HN -0.041 nan 8.300 nan 0.000 0.501 142 M N 4.719 123.820 119.600 -0.831 0.000 2.436 142 M HA -0.191 4.289 4.480 -0.000 0.000 0.197 142 M C -0.435 175.754 176.300 -0.184 0.000 0.442 142 M CA 0.345 55.282 55.300 -0.604 0.000 0.473 142 M CB -2.903 29.179 32.600 -0.863 0.000 1.685 142 M HN 0.156 nan 8.290 nan 0.000 0.835 143 V N 0.438 120.277 119.914 -0.124 0.000 2.557 143 V HA 0.344 4.464 4.120 -0.000 0.000 0.301 143 V C 1.708 177.787 176.094 -0.025 0.000 1.026 143 V CA 1.572 63.840 62.300 -0.053 0.000 1.137 143 V CB 0.654 32.454 31.823 -0.039 0.000 0.917 143 V HN 0.941 nan 8.190 nan 0.000 0.484 144 G N 3.710 112.459 108.800 -0.084 0.000 2.238 144 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.217 144 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.217 144 G C -0.057 174.628 174.900 -0.357 0.000 0.996 144 G CA 0.120 45.097 45.100 -0.205 0.000 0.632 144 G HN 0.797 nan 8.290 nan 0.000 0.503 145 H N -0.004 119.015 119.070 -0.086 0.000 2.615 145 H HA 0.754 5.310 4.556 -0.000 0.000 0.346 145 H C 0.564 175.848 175.328 -0.074 0.000 1.200 145 H CA -0.738 55.265 56.048 -0.075 0.000 1.264 145 H CB 0.691 30.383 29.762 -0.117 0.000 1.699 145 H HN 0.202 nan 8.280 nan 0.000 0.567 146 R N 0.909 121.462 120.500 0.088 0.000 2.401 146 R HA 0.349 4.689 4.340 -0.000 0.000 0.299 146 R C -0.995 175.315 176.300 0.015 0.000 1.064 146 R CA -0.232 55.889 56.100 0.035 0.000 1.000 146 R CB 0.407 30.740 30.300 0.055 0.000 0.973 146 R HN 0.194 nan 8.270 nan 0.000 0.438 147 V N 2.960 122.845 119.914 -0.049 0.000 2.656 147 V HA 0.229 4.348 4.120 -0.000 0.000 0.307 147 V C -0.780 175.220 176.094 -0.157 0.000 1.051 147 V CA -0.776 61.458 62.300 -0.111 0.000 0.893 147 V CB 1.840 33.524 31.823 -0.232 0.000 0.999 147 V HN 0.779 nan 8.190 nan 0.000 0.426 148 H N 3.513 122.442 119.070 -0.235 0.000 2.800 148 H HA 0.537 5.093 4.556 -0.000 0.000 0.322 148 H C -1.440 173.631 175.328 -0.428 0.000 0.979 148 H CA -0.575 55.285 56.048 -0.312 0.000 1.277 148 H CB 0.914 30.537 29.762 -0.231 0.000 1.484 148 H HN 0.627 nan 8.280 nan 0.000 0.512 149 Y N 3.846 124.137 120.300 -0.016 0.000 2.304 149 Y HA 0.151 4.701 4.550 -0.000 0.000 0.328 149 Y C -0.681 175.079 175.900 -0.233 0.000 1.123 149 Y CA -0.356 57.716 58.100 -0.047 0.000 1.218 149 Y CB 0.682 39.150 38.460 0.014 0.000 1.207 149 Y HN 0.569 nan 8.280 nan 0.000 0.495 150 Y N 1.639 122.066 120.300 0.213 0.000 2.376 150 Y HA 0.460 5.010 4.550 -0.000 0.000 0.326 150 Y C -0.735 175.100 175.900 -0.108 0.000 0.970 150 Y CA -1.101 56.995 58.100 -0.007 0.000 1.248 150 Y CB 1.209 39.706 38.460 0.062 0.000 1.117 150 Y HN 0.249 nan 8.280 nan 0.000 0.476 151 V N 5.288 125.141 119.914 -0.102 0.000 2.333 151 V HA 0.292 4.412 4.120 -0.000 0.000 0.274 151 V C -0.569 175.343 176.094 -0.304 0.000 1.028 151 V CA -0.805 61.420 62.300 -0.125 0.000 0.851 151 V CB 0.110 31.893 31.823 -0.067 0.000 1.000 151 V HN 0.458 nan 8.190 nan 0.000 0.456 152 F N 3.416 123.188 119.950 -0.296 0.000 2.391 152 F HA 0.621 5.148 4.527 -0.000 0.000 0.359 152 F C 0.626 176.317 175.800 -0.182 0.000 1.122 152 F CA 0.054 57.838 58.000 -0.359 0.000 1.120 152 F CB 1.681 40.132 39.000 -0.916 0.000 1.142 152 F HN 0.459 nan 8.300 nan 0.000 0.483 153 T N 1.147 115.731 114.554 0.052 0.000 2.843 153 T HA 0.234 4.584 4.350 -0.000 0.000 0.302 153 T C -0.077 174.669 174.700 0.076 0.000 1.232 153 T CA -0.740 61.406 62.100 0.077 0.000 1.009 153 T CB 1.279 70.173 68.868 0.044 0.000 1.254 153 T HN 0.619 nan 8.240 nan 0.000 0.504 154 D N 1.312 121.763 120.400 0.085 0.000 2.349 154 D HA 0.093 4.733 4.640 -0.000 0.000 0.214 154 D C 0.230 176.559 176.300 0.049 0.000 1.063 154 D CA 0.103 54.145 54.000 0.070 0.000 0.847 154 D CB 0.330 41.177 40.800 0.079 0.000 0.933 154 D HN 0.558 nan 8.370 nan 0.000 0.513 155 Q N 0.376 120.202 119.800 0.043 0.000 3.075 155 Q HA 0.252 4.591 4.340 -0.000 0.000 0.318 155 Q C -2.173 173.837 176.000 0.016 0.000 0.907 155 Q CA -1.565 54.255 55.803 0.029 0.000 0.882 155 Q CB 2.008 30.766 28.738 0.032 0.000 1.386 155 Q HN -0.044 nan 8.270 nan 0.000 0.408 156 P HA -0.265 nan 4.420 nan 0.000 0.216 156 P C 1.035 178.332 177.300 -0.005 0.000 1.157 156 P CA 1.589 64.687 63.100 -0.005 0.000 0.880 156 P CB 0.298 31.993 31.700 -0.008 0.000 0.791 157 A N -0.780 122.039 122.820 -0.002 0.000 2.172 157 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 157 A C 2.086 179.668 177.584 -0.003 0.000 1.154 157 A CA 1.472 53.507 52.037 -0.004 0.000 0.701 157 A CB -1.203 17.796 19.000 -0.002 0.000 0.789 157 A HN 0.217 nan 8.150 nan 0.000 0.465 158 A N -0.671 122.150 122.820 0.001 0.000 2.238 158 A HA 0.419 4.739 4.320 -0.000 0.000 0.210 158 A C 0.753 178.338 177.584 0.001 0.000 1.179 158 A CA 0.046 52.084 52.037 0.001 0.000 0.827 158 A CB -0.228 18.776 19.000 0.007 0.000 0.856 158 A HN 0.205 nan 8.150 nan 0.000 0.488 159 V N 3.598 123.511 119.914 -0.001 0.000 2.529 159 V HA 0.134 4.254 4.120 -0.000 0.000 0.292 159 V C -1.701 174.388 176.094 -0.009 0.000 1.028 159 V CA -1.181 61.116 62.300 -0.004 0.000 1.074 159 V CB 0.363 32.178 31.823 -0.014 0.000 0.958 159 V HN 0.434 nan 8.190 nan 0.000 0.481 160 P HA 0.148 nan 4.420 nan 0.000 0.271 160 P C -0.481 176.808 177.300 -0.017 0.000 1.218 160 P CA -0.624 62.470 63.100 -0.009 0.000 0.780 160 P CB 0.750 32.450 31.700 -0.001 0.000 0.901 161 R N 2.239 122.729 120.500 -0.016 0.000 2.325 161 R HA 0.327 4.666 4.340 -0.000 0.000 0.323 161 R C -0.840 175.447 176.300 -0.022 0.000 1.177 161 R CA -0.339 55.749 56.100 -0.020 0.000 1.018 161 R CB -0.270 30.021 30.300 -0.015 0.000 1.070 161 R HN 0.256 nan 8.270 nan 0.000 0.495 162 V N 3.925 123.819 119.914 -0.033 0.000 2.427 162 V HA 0.205 4.325 4.120 -0.000 0.000 0.286 162 V C 0.255 176.329 176.094 -0.033 0.000 1.034 162 V CA -0.646 61.632 62.300 -0.037 0.000 0.893 162 V CB 1.953 33.736 31.823 -0.066 0.000 0.982 162 V HN 0.707 nan 8.190 nan 0.000 0.452 163 T N 6.995 121.536 114.554 -0.022 0.000 2.779 163 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 163 T C -0.137 174.558 174.700 -0.007 0.000 0.938 163 T CA 0.015 62.107 62.100 -0.013 0.000 1.119 163 T CB 0.002 68.864 68.868 -0.010 0.000 0.891 163 T HN 0.339 nan 8.240 nan 0.000 0.526 164 L N 2.315 123.541 121.223 0.005 0.000 2.331 164 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 164 L C 1.216 178.098 176.870 0.019 0.000 1.022 164 L CA -1.233 53.627 54.840 0.033 0.000 0.812 164 L CB 1.160 43.260 42.059 0.068 0.000 1.257 164 L HN 0.691 nan 8.230 nan 0.000 0.435 165 G N -0.018 108.796 108.800 0.023 0.000 2.634 165 G HA2 0.226 4.186 3.960 -0.000 0.000 0.255 165 G HA3 0.226 4.186 3.960 -0.000 0.000 0.255 165 G C -0.087 174.811 174.900 -0.003 0.000 1.205 165 G CA -0.245 44.857 45.100 0.002 0.000 0.884 165 G HN 0.521 nan 8.290 nan 0.000 0.549 166 T N -1.195 113.351 114.554 -0.014 0.000 2.932 166 T HA 0.391 4.741 4.350 -0.000 0.000 0.312 166 T C 1.621 176.307 174.700 -0.025 0.000 1.071 166 T CA 1.739 63.827 62.100 -0.019 0.000 1.128 166 T CB 0.027 68.883 68.868 -0.021 0.000 0.984 166 T HN 2.046 nan 8.240 nan 0.000 0.549 167 G N 3.691 112.474 108.800 -0.029 0.000 2.162 167 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 167 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 167 G C 0.068 174.940 174.900 -0.046 0.000 0.976 167 G CA 0.372 45.452 45.100 -0.034 0.000 0.655 167 G HN 0.863 nan 8.290 nan 0.000 0.533 168 R N 0.099 120.574 120.500 -0.043 0.000 2.599 168 R HA 0.643 4.983 4.340 -0.000 0.000 0.295 168 R C 0.066 176.335 176.300 -0.052 0.000 0.963 168 R CA -0.634 55.436 56.100 -0.051 0.000 0.883 168 R CB 1.527 31.834 30.300 0.012 0.000 1.171 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.518 122.243 119.800 -0.125 0.000 2.495 169 Q HA 0.657 4.997 4.340 -0.000 0.000 0.287 169 Q C -1.559 174.397 176.000 -0.072 0.000 1.078 169 Q CA -1.088 54.616 55.803 -0.165 0.000 0.793 169 Q CB 2.452 30.966 28.738 -0.374 0.000 1.459 169 Q HN 0.522 nan 8.270 nan 0.000 0.422 170 L N 0.765 121.970 121.223 -0.030 0.000 2.408 170 L HA 0.676 5.016 4.340 -0.000 0.000 0.268 170 L C -1.502 175.373 176.870 0.009 0.000 0.986 170 L CA -0.377 54.503 54.840 0.067 0.000 0.820 170 L CB 2.584 44.684 42.059 0.067 0.000 1.303 170 L HN 0.829 nan 8.230 nan 0.000 0.411 171 S N 2.931 118.649 115.700 0.030 0.000 2.502 171 S HA 0.588 5.058 4.470 -0.000 0.000 0.304 171 S C -0.816 173.752 174.600 -0.053 0.000 1.097 171 S CA -0.505 57.709 58.200 0.023 0.000 1.045 171 S CB 1.974 65.246 63.200 0.119 0.000 1.019 171 S HN 0.363 nan 8.310 nan 0.000 0.481 172 V N 4.800 124.672 119.914 -0.069 0.000 2.370 172 V HA 0.437 4.557 4.120 -0.000 0.000 0.279 172 V C -0.515 175.484 176.094 -0.158 0.000 1.029 172 V CA -0.469 61.763 62.300 -0.113 0.000 0.870 172 V CB 0.865 32.647 31.823 -0.068 0.000 0.984 172 V HN 0.704 nan 8.190 nan 0.000 0.451 173 L N 4.612 125.664 121.223 -0.285 0.000 2.319 173 L HA 0.533 4.873 4.340 -0.000 0.000 0.281 173 L C 0.191 176.976 176.870 -0.141 0.000 1.005 173 L CA -0.322 54.346 54.840 -0.288 0.000 0.828 173 L CB 1.762 43.439 42.059 -0.637 0.000 1.227 173 L HN 0.638 nan 8.230 nan 0.000 0.415 174 E N 2.878 123.049 120.200 -0.049 0.000 2.338 174 E HA 0.430 4.780 4.350 -0.000 0.000 0.272 174 E C -0.691 175.947 176.600 0.063 0.000 1.029 174 E CA -0.499 55.907 56.400 0.010 0.000 0.872 174 E CB 1.431 31.135 29.700 0.007 0.000 1.015 174 E HN 0.428 nan 8.360 nan 0.000 0.417 198 R N 0.376 120.827 120.500 -0.082 0.000 2.235 198 R HA 0.031 4.371 4.340 -0.000 0.000 0.213 198 R C 2.431 178.688 176.300 -0.072 0.000 1.059 198 R CA 1.455 57.525 56.100 -0.050 0.000 0.997 198 R CB -0.095 30.180 30.300 -0.041 0.000 0.884 198 R HN 0.443 nan 8.270 nan 0.000 0.462 199 R N -0.337 120.058 120.500 -0.174 0.000 2.066 199 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 199 R C 1.534 177.754 176.300 -0.133 0.000 1.131 199 R CA 1.567 57.548 56.100 -0.200 0.000 0.955 199 R CB -0.262 29.829 30.300 -0.349 0.000 0.851 199 R HN 0.115 nan 8.270 nan 0.000 0.432 200 F N 1.262 121.138 119.950 -0.123 0.000 2.161 200 F HA -0.157 4.370 4.527 -0.000 0.000 0.300 200 F C 2.110 177.876 175.800 -0.058 0.000 1.089 200 F CA 1.019 58.935 58.000 -0.141 0.000 1.282 200 F CB -0.601 38.290 39.000 -0.182 0.000 1.010 200 F HN 0.033 nan 8.300 nan 0.000 0.485 201 L N -0.444 120.860 121.223 0.136 0.000 2.191 201 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 201 L C 2.331 179.236 176.870 0.058 0.000 1.103 201 L CA 1.642 56.525 54.840 0.072 0.000 0.769 201 L CB -0.691 41.392 42.059 0.039 0.000 0.908 201 L HN 0.247 nan 8.230 nan 0.000 0.438 202 S N -2.230 113.505 115.700 0.059 0.000 2.517 202 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 202 S C 1.450 176.104 174.600 0.091 0.000 0.991 202 S CA -0.209 58.025 58.200 0.057 0.000 0.906 202 S CB 0.176 63.398 63.200 0.037 0.000 0.789 202 S HN 0.452 nan 8.310 nan 0.000 0.513 203 E N 0.986 121.267 120.200 0.134 0.000 2.290 203 E HA 0.203 4.553 4.350 -0.000 0.000 0.197 203 E C 0.529 177.264 176.600 0.226 0.000 0.948 203 E CA 0.503 57.025 56.400 0.203 0.000 0.895 203 E CB 0.976 30.843 29.700 0.278 0.000 0.865 203 E HN 0.546 nan 8.360 nan 0.000 0.486 204 V N -1.551 118.485 119.914 0.204 0.000 3.102 204 V HA 0.346 4.466 4.120 -0.000 0.000 0.312 204 V C -0.225 175.917 176.094 0.078 0.000 1.135 204 V CA -0.838 61.568 62.300 0.176 0.000 1.022 204 V CB 2.232 34.192 31.823 0.228 0.000 1.056 204 V HN -0.194 nan 8.190 nan 0.000 0.436 205 D N -0.353 120.074 120.400 0.046 0.000 2.323 205 D HA 0.178 4.818 4.640 -0.000 0.000 0.218 205 D C -0.425 175.658 176.300 -0.363 0.000 0.973 205 D CA 1.620 55.532 54.000 -0.147 0.000 0.890 205 D CB 0.388 41.115 40.800 -0.120 0.000 1.011 205 D HN 0.637 nan 8.370 nan 0.000 0.499 206 Y N -0.183 120.159 120.300 0.071 0.000 2.499 206 Y HA 0.501 5.051 4.550 -0.000 0.000 0.347 206 Y C -0.208 175.708 175.900 0.027 0.000 0.987 206 Y CA -0.789 57.346 58.100 0.058 0.000 1.044 206 Y CB 2.146 40.652 38.460 0.077 0.000 1.245 206 Y HN -0.327 nan 8.280 nan 0.000 0.461 207 L N 2.980 124.287 121.223 0.140 0.000 2.362 207 L HA 0.745 5.085 4.340 -0.000 0.000 0.275 207 L C -1.261 175.623 176.870 0.023 0.000 0.998 207 L CA -1.075 53.752 54.840 -0.021 0.000 0.820 207 L CB 1.866 43.778 42.059 -0.246 0.000 1.270 207 L HN 0.342 nan 8.230 nan 0.000 0.415 208 V N 1.782 121.720 119.914 0.040 0.000 2.444 208 V HA 0.358 4.478 4.120 -0.000 0.000 0.294 208 V C -0.587 175.424 176.094 -0.140 0.000 1.022 208 V CA -0.613 61.732 62.300 0.075 0.000 0.850 208 V CB 1.715 33.727 31.823 0.315 0.000 0.992 208 V HN 0.820 nan 8.190 nan 0.000 0.426 209 C N 5.633 124.698 119.300 -0.391 0.000 2.281 209 C HA 0.845 5.305 4.460 -0.000 0.000 0.323 209 C C 0.237 174.983 174.990 -0.407 0.000 1.270 209 C CA -0.808 57.910 59.018 -0.499 0.000 1.559 209 C CB 0.226 27.373 27.740 -0.988 0.000 2.239 209 C HN 0.806 nan 8.230 nan 0.000 0.488 210 V N -0.278 119.509 119.914 -0.211 0.000 3.160 210 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 210 V C -0.970 175.100 176.094 -0.040 0.000 1.181 210 V CA -0.545 61.679 62.300 -0.127 0.000 1.047 210 V CB 1.717 33.414 31.823 -0.208 0.000 1.068 210 V HN 0.597 nan 8.190 nan 0.000 0.441 211 D N 0.482 120.888 120.400 0.009 0.000 2.341 211 D HA 0.345 4.984 4.640 -0.000 0.000 0.245 211 D C 0.632 176.837 176.300 -0.158 0.000 1.106 211 D CA 0.085 54.029 54.000 -0.092 0.000 0.905 211 D CB 2.131 42.864 40.800 -0.111 0.000 1.202 211 D HN 0.488 nan 8.370 nan 0.000 0.426 212 V N 1.365 121.102 119.914 -0.294 0.000 2.878 212 V HA -0.095 4.025 4.120 -0.000 0.000 0.250 212 V C 0.429 176.395 176.094 -0.214 0.000 1.075 212 V CA 0.749 62.799 62.300 -0.416 0.000 1.096 212 V CB -0.154 31.487 31.823 -0.303 0.000 0.724 212 V HN 0.525 nan 8.190 nan 0.000 0.467 213 D N 1.125 121.288 120.400 -0.394 0.000 2.934 213 D HA 0.148 4.788 4.640 -0.000 0.000 0.237 213 D C 0.083 176.131 176.300 -0.420 0.000 1.158 213 D CA 0.169 53.682 54.000 -0.811 0.000 0.971 213 D CB 0.031 40.110 40.800 -1.201 0.000 1.123 213 D HN 0.285 nan 8.370 nan 0.000 0.467 214 M N 0.504 119.995 119.600 -0.181 0.000 2.755 214 M HA 0.420 4.900 4.480 -0.000 0.000 0.273 214 M C -0.660 175.581 176.300 -0.099 0.000 1.278 214 M CA -0.588 54.509 55.300 -0.339 0.000 0.819 214 M CB 2.323 34.395 32.600 -0.880 0.000 1.694 214 M HN 0.216 nan 8.290 nan 0.000 0.460 215 E N 0.251 120.270 120.200 -0.302 0.000 2.352 215 E HA 0.636 4.986 4.350 -0.000 0.000 0.280 215 E C -1.884 174.665 176.600 -0.085 0.000 0.930 215 E CA -0.661 55.708 56.400 -0.051 0.000 0.765 215 E CB 1.750 31.476 29.700 0.043 0.000 1.219 215 E HN 0.308 nan 8.360 nan 0.000 0.434 216 F N 1.392 121.435 119.950 0.154 0.000 2.396 216 F HA 0.414 4.941 4.527 0.000 0.000 0.343 216 F C 1.485 177.283 175.800 -0.004 0.000 1.104 216 F CA -0.400 57.705 58.000 0.175 0.000 1.161 216 F CB 1.271 40.381 39.000 0.183 0.000 1.146 216 F HN 0.484 nan 8.300 nan 0.000 0.522 217 R N 0.162 120.615 120.500 -0.079 0.000 2.469 217 R HA 0.177 4.517 4.340 -0.000 0.000 0.250 217 R C -0.547 175.389 176.300 -0.607 0.000 0.909 217 R CA -0.002 55.947 56.100 -0.252 0.000 1.050 217 R CB 0.572 30.788 30.300 -0.139 0.000 1.256 217 R HN 0.565 nan 8.270 nan 0.000 0.550 218 D N -1.197 118.798 120.400 -0.675 0.000 2.692 218 D HA 0.020 4.660 4.640 -0.000 0.000 0.303 218 D C -1.430 174.812 176.300 -0.096 0.000 1.278 218 D CA -0.811 52.934 54.000 -0.425 0.000 0.852 218 D CB 0.948 41.667 40.800 -0.136 0.000 1.375 218 D HN -0.025 nan 8.370 nan 0.000 0.453 219 H N -0.156 118.949 119.070 0.058 0.000 3.167 219 H HA 0.317 4.873 4.556 -0.000 0.000 0.306 219 H C -0.780 174.618 175.328 0.117 0.000 0.965 219 H CA 0.865 56.995 56.048 0.137 0.000 1.408 219 H CB 0.256 30.099 29.762 0.135 0.000 1.406 219 H HN -0.069 nan 8.280 nan 0.000 0.576 220 V N 6.325 126.010 119.914 -0.382 0.000 2.439 220 V HA 0.448 4.568 4.120 -0.000 0.000 0.277 220 V C 0.647 176.378 176.094 -0.604 0.000 1.008 220 V CA 0.173 62.385 62.300 -0.146 0.000 0.846 220 V CB 1.168 33.202 31.823 0.351 0.000 1.031 220 V HN 1.040 nan 8.190 nan 0.000 0.441 221 G N 1.998 110.358 108.800 -0.735 0.000 3.217 221 G HA2 0.515 4.475 3.960 -0.000 0.000 0.213 221 G HA3 0.515 4.475 3.960 -0.000 0.000 0.213 221 G C 1.005 175.544 174.900 -0.602 0.000 1.294 221 G CA 0.227 44.934 45.100 -0.654 0.000 0.987 221 G HN 0.794 nan 8.290 nan 0.000 0.584 222 V N -0.370 119.141 119.914 -0.671 0.000 3.026 222 V HA -0.059 4.061 4.120 -0.000 0.000 0.265 222 V C 2.200 177.752 176.094 -0.904 0.000 1.121 222 V CA 2.318 64.003 62.300 -1.024 0.000 1.142 222 V CB -0.708 30.309 31.823 -1.342 0.000 0.730 222 V HN 0.732 nan 8.190 nan 0.000 0.503 223 E N 2.680 122.487 120.200 -0.655 0.000 2.333 223 E HA -0.239 4.110 4.350 -0.000 0.000 0.198 223 E C 1.988 178.174 176.600 -0.691 0.000 1.007 223 E CA 2.062 58.041 56.400 -0.702 0.000 0.845 223 E CB -0.623 28.332 29.700 -1.242 0.000 0.766 223 E HN 0.887 nan 8.360 nan 0.000 0.507 224 I N -1.554 118.557 120.570 -0.765 0.000 3.226 224 I HA 0.145 4.315 4.170 -0.000 0.000 0.277 224 I C 0.875 176.493 176.117 -0.831 0.000 1.243 224 I CA -0.283 60.462 61.300 -0.925 0.000 1.459 224 I CB -0.079 37.248 38.000 -1.121 0.000 1.093 224 I HN -0.169 nan 8.210 nan 0.000 0.453 225 L N 2.364 123.134 121.223 -0.755 0.000 2.455 225 L HA 0.325 4.665 4.340 -0.000 0.000 0.272 225 L C 0.292 176.980 176.870 -0.303 0.000 1.174 225 L CA 0.569 54.981 54.840 -0.713 0.000 0.869 225 L CB 0.517 41.802 42.059 -1.290 0.000 1.130 225 L HN 0.299 nan 8.230 nan 0.000 0.474 226 T N 2.163 116.696 114.554 -0.036 0.000 2.686 226 T HA 0.241 4.591 4.350 -0.000 0.000 0.308 226 T C -2.360 172.562 174.700 0.369 0.000 1.667 226 T CA -0.715 61.507 62.100 0.203 0.000 0.987 226 T CB 1.472 70.416 68.868 0.128 0.000 1.652 226 T HN 0.180 nan 8.240 nan 0.000 0.496 227 P HA 0.134 nan 4.420 nan 0.000 0.216 227 P C -0.303 177.116 177.300 0.197 0.000 1.150 227 P CA 0.781 64.024 63.100 0.238 0.000 0.837 227 P CB 0.163 31.959 31.700 0.161 0.000 0.786 228 L N -1.333 120.003 121.223 0.189 0.000 2.562 228 L HA 0.483 4.823 4.340 -0.000 0.000 0.266 228 L C -1.535 175.432 176.870 0.161 0.000 0.949 228 L CA -1.161 53.748 54.840 0.114 0.000 0.879 228 L CB 0.950 43.056 42.059 0.080 0.000 1.278 228 L HN -0.153 nan 8.230 nan 0.000 0.404 229 F N 2.406 122.376 119.950 0.033 0.000 2.588 229 F HA 1.029 5.556 4.527 -0.000 0.000 0.314 229 F C -0.052 175.721 175.800 -0.046 0.000 1.069 229 F CA -0.573 57.409 58.000 -0.030 0.000 0.931 229 F CB 1.674 40.608 39.000 -0.109 0.000 1.260 229 F HN 0.620 nan 8.300 nan 0.000 0.465 230 G N 0.284 109.168 108.800 0.139 0.000 2.569 230 G HA2 0.617 4.577 3.960 -0.000 0.000 0.300 230 G HA3 0.617 4.577 3.960 -0.000 0.000 0.300 230 G C -1.774 173.264 174.900 0.231 0.000 1.269 230 G CA -1.093 44.032 45.100 0.043 0.000 0.959 230 G HN 0.771 nan 8.290 nan 0.000 0.478 231 T N 1.012 115.713 114.554 0.244 0.000 2.841 231 T HA 0.434 4.784 4.350 -0.000 0.000 0.283 231 T C 0.157 174.950 174.700 0.156 0.000 1.000 231 T CA -0.360 61.790 62.100 0.084 0.000 0.977 231 T CB 1.381 70.227 68.868 -0.037 0.000 0.979 231 T HN 0.332 nan 8.240 nan 0.000 0.446 232 L N 3.691 124.923 121.223 0.016 0.000 2.410 232 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 232 L C 1.082 178.065 176.870 0.188 0.000 1.144 232 L CA -0.585 54.272 54.840 0.029 0.000 0.863 232 L CB 0.095 42.118 42.059 -0.060 0.000 1.140 232 L HN 0.618 nan 8.230 nan 0.000 0.463 233 H N 7.224 126.398 119.070 0.173 0.000 3.004 233 H HA 0.024 4.579 4.556 -0.000 0.000 0.316 233 H C -1.579 173.956 175.328 0.345 0.000 1.014 233 H CA -1.484 54.725 56.048 0.268 0.000 1.454 233 H CB 1.375 31.377 29.762 0.400 0.000 1.472 233 H HN 0.405 nan 8.280 nan 0.000 0.571 234 P HA -0.073 nan 4.420 nan 0.000 0.225 234 P C 1.010 178.507 177.300 0.329 0.000 1.148 234 P CA 1.266 64.572 63.100 0.343 0.000 0.779 234 P CB 0.122 31.736 31.700 -0.144 0.000 0.780 235 G N -2.212 106.856 108.800 0.447 0.000 3.088 235 G HA2 0.091 4.051 3.960 -0.000 0.000 0.217 235 G HA3 0.091 4.051 3.960 -0.000 0.000 0.217 235 G C 0.459 175.058 174.900 -0.502 0.000 1.159 235 G CA -0.023 45.023 45.100 -0.090 0.000 0.760 235 G HN 0.166 nan 8.290 nan 0.000 0.550 236 F N -0.799 119.184 119.950 0.055 0.000 2.899 236 F HA 0.194 4.720 4.527 -0.000 0.000 0.337 236 F C 1.576 177.477 175.800 0.169 0.000 1.129 236 F CA -1.423 56.583 58.000 0.011 0.000 1.128 236 F CB -0.205 38.722 39.000 -0.121 0.000 1.154 236 F HN 0.223 nan 8.300 nan 0.000 0.531 237 Y N -0.730 119.783 120.300 0.356 0.000 2.403 237 Y HA 0.156 4.706 4.550 -0.000 0.000 0.291 237 Y C 1.761 177.868 175.900 0.345 0.000 1.143 237 Y CA 1.224 59.533 58.100 0.348 0.000 1.257 237 Y CB -0.986 37.668 38.460 0.323 0.000 0.984 237 Y HN 0.016 nan 8.280 nan 0.000 0.550 238 G N -0.165 108.526 108.800 -0.180 0.000 3.277 238 G HA2 0.212 4.172 3.960 -0.000 0.000 0.243 238 G HA3 0.212 4.172 3.960 -0.000 0.000 0.243 238 G C -0.181 174.727 174.900 0.014 0.000 1.107 238 G CA -0.161 44.901 45.100 -0.063 0.000 0.771 238 G HN 0.265 nan 8.290 nan 0.000 0.544 239 S N 0.199 115.968 115.700 0.115 0.000 2.646 239 S HA 0.546 5.016 4.470 -0.000 0.000 0.276 239 S C 0.411 174.970 174.600 -0.067 0.000 1.222 239 S CA -0.419 57.823 58.200 0.071 0.000 1.014 239 S CB 1.621 64.940 63.200 0.198 0.000 0.991 239 S HN 0.181 nan 8.310 nan 0.000 0.533 240 S N 1.108 116.672 115.700 -0.227 0.000 2.601 240 S HA 0.121 4.591 4.470 -0.000 0.000 0.271 240 S C 1.698 175.774 174.600 -0.874 0.000 1.305 240 S CA -0.787 57.190 58.200 -0.371 0.000 1.022 240 S CB 0.674 63.739 63.200 -0.224 0.000 0.940 240 S HN 0.763 nan 8.310 nan 0.000 0.525 241 R N 1.610 121.544 120.500 -0.944 0.000 2.117 241 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 241 R C 1.006 176.896 176.300 -0.684 0.000 1.143 241 R CA 1.752 57.119 56.100 -1.222 0.000 0.968 241 R CB -0.497 29.566 30.300 -0.395 0.000 0.863 241 R HN 0.474 nan 8.270 nan 0.000 0.444 242 E N 1.338 121.310 120.200 -0.379 0.000 2.209 242 E HA -0.116 4.234 4.350 -0.000 0.000 0.196 242 E C 1.912 178.407 176.600 -0.174 0.000 0.993 242 E CA 1.609 57.892 56.400 -0.194 0.000 0.819 242 E CB -0.147 29.478 29.700 -0.125 0.000 0.745 242 E HN 0.582 nan 8.360 nan 0.000 0.477 243 A N 0.129 122.807 122.820 -0.237 0.000 2.178 243 A HA 0.101 4.421 4.320 -0.000 0.000 0.211 243 A C 0.444 178.022 177.584 -0.011 0.000 1.157 243 A CA -0.305 51.677 52.037 -0.092 0.000 0.780 243 A CB -0.336 18.632 19.000 -0.054 0.000 0.828 243 A HN 0.168 nan 8.150 nan 0.000 0.476 244 F N 1.359 121.132 119.950 -0.294 0.000 2.607 244 F HA 0.026 4.553 4.527 -0.000 0.000 0.374 244 F C 1.504 176.917 175.800 -0.645 0.000 1.104 244 F CA 0.354 57.944 58.000 -0.684 0.000 1.296 244 F CB 0.740 39.110 39.000 -1.050 0.000 1.085 244 F HN 0.178 nan 8.300 nan 0.000 0.584 245 T N 1.295 115.409 114.554 -0.733 0.000 3.624 245 T HA 0.163 4.513 4.350 -0.000 0.000 0.231 245 T C -0.074 174.692 174.700 0.111 0.000 0.865 245 T CA -0.323 61.611 62.100 -0.278 0.000 0.926 245 T CB -1.174 67.532 68.868 -0.270 0.000 1.189 245 T HN 0.354 nan 8.240 nan 0.000 0.640 246 Y N 0.814 121.210 120.300 0.160 0.000 2.385 246 Y HA 0.252 4.802 4.550 -0.000 0.000 0.346 246 Y C 1.154 177.140 175.900 0.144 0.000 1.270 246 Y CA -1.338 56.886 58.100 0.208 0.000 1.472 246 Y CB 0.477 39.029 38.460 0.154 0.000 1.354 246 Y HN 0.230 nan 8.280 nan 0.000 0.611 247 E N 1.279 121.641 120.200 0.270 0.000 2.324 247 E HA 0.044 4.394 4.350 -0.000 0.000 0.271 247 E C -0.075 176.667 176.600 0.236 0.000 1.028 247 E CA -0.121 56.376 56.400 0.161 0.000 0.890 247 E CB 0.566 30.298 29.700 0.054 0.000 1.004 247 E HN 0.379 nan 8.360 nan 0.000 0.431 248 R N 3.754 124.391 120.500 0.228 0.000 2.362 248 R HA 0.196 4.536 4.340 -0.000 0.000 0.227 248 R C -0.069 176.400 176.300 0.282 0.000 0.905 248 R CA -0.024 56.269 56.100 0.320 0.000 1.067 248 R CB 0.058 30.482 30.300 0.206 0.000 1.078 248 R HN 0.396 nan 8.270 nan 0.000 0.516 249 R N 1.382 121.958 120.500 0.126 0.000 2.216 249 R HA 0.175 4.515 4.340 -0.000 0.000 0.332 249 R C -1.727 174.384 176.300 -0.316 0.000 1.056 249 R CA -1.678 54.372 56.100 -0.084 0.000 0.901 249 R CB 0.872 31.142 30.300 -0.051 0.000 1.039 249 R HN -0.183 nan 8.270 nan 0.000 0.456 250 P HA -0.167 nan 4.420 nan 0.000 0.221 250 P C 0.443 177.538 177.300 -0.341 0.000 1.145 250 P CA 1.066 63.591 63.100 -0.959 0.000 0.795 250 P CB 0.360 31.608 31.700 -0.753 0.000 0.775 251 Q N -1.234 118.442 119.800 -0.207 0.000 2.436 251 Q HA 0.027 4.367 4.340 -0.000 0.000 0.209 251 Q C 0.882 176.858 176.000 -0.040 0.000 0.965 251 Q CA 0.548 56.293 55.803 -0.097 0.000 0.910 251 Q CB -0.401 28.293 28.738 -0.074 0.000 0.980 251 Q HN 0.106 nan 8.270 nan 0.000 0.491 252 S N -0.447 115.240 115.700 -0.022 0.000 2.525 252 S HA 0.122 4.592 4.470 -0.000 0.000 0.290 252 S C 0.778 175.426 174.600 0.081 0.000 1.152 252 S CA -0.669 57.553 58.200 0.036 0.000 1.072 252 S CB 0.929 64.146 63.200 0.029 0.000 1.027 252 S HN 0.091 nan 8.310 nan 0.000 0.500 253 Q N 2.624 122.486 119.800 0.102 0.000 2.291 253 Q HA -0.023 4.317 4.340 -0.000 0.000 0.205 253 Q C 1.697 177.755 176.000 0.098 0.000 0.970 253 Q CA 1.261 57.136 55.803 0.120 0.000 0.876 253 Q CB -0.360 28.471 28.738 0.155 0.000 0.935 253 Q HN 0.798 nan 8.270 nan 0.000 0.455 254 A N -0.172 122.646 122.820 -0.003 0.000 2.278 254 A HA -0.017 4.303 4.320 -0.000 0.000 0.212 254 A C 0.311 177.872 177.584 -0.039 0.000 1.213 254 A CA -0.471 51.480 52.037 -0.143 0.000 0.840 254 A CB -0.424 18.249 19.000 -0.545 0.000 0.866 254 A HN 0.272 nan 8.150 nan 0.000 0.489 255 Y N 0.860 121.115 120.300 -0.075 0.000 2.717 255 Y HA 0.321 4.871 4.550 -0.000 0.000 0.330 255 Y C -0.345 175.519 175.900 -0.061 0.000 1.217 255 Y CA -0.137 57.936 58.100 -0.046 0.000 1.506 255 Y CB -0.036 38.409 38.460 -0.024 0.000 1.268 255 Y HN 0.220 nan 8.280 nan 0.000 0.561 256 I N 9.502 129.687 120.570 -0.642 0.000 2.534 256 I HA 0.271 4.440 4.170 -0.000 0.000 0.286 256 I C -2.354 173.401 176.117 -0.604 0.000 1.094 256 I CA -2.187 58.719 61.300 -0.656 0.000 1.055 256 I CB 2.207 39.901 38.000 -0.510 0.000 1.225 256 I HN 0.503 nan 8.210 nan 0.000 0.435 257 P HA 0.085 nan 4.420 nan 0.000 0.272 257 P C 0.065 177.352 177.300 -0.021 0.000 1.240 257 P CA -0.360 62.598 63.100 -0.237 0.000 0.791 257 P CB 1.095 32.711 31.700 -0.140 0.000 0.978 258 K N 0.986 121.413 120.400 0.045 0.000 2.280 258 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 258 K C 0.992 177.605 176.600 0.022 0.000 1.047 258 K CA 1.473 57.788 56.287 0.047 0.000 0.942 258 K CB -0.709 31.811 32.500 0.034 0.000 0.739 258 K HN 0.602 nan 8.250 nan 0.000 0.457 259 D N -0.237 120.170 120.400 0.012 0.000 2.342 259 D HA 0.025 4.665 4.640 -0.000 0.000 0.221 259 D C 0.005 176.309 176.300 0.007 0.000 1.101 259 D CA -0.033 53.968 54.000 0.003 0.000 0.837 259 D CB 0.073 40.873 40.800 -0.000 0.000 0.938 259 D HN 0.093 nan 8.370 nan 0.000 0.508 260 E N -0.393 119.821 120.200 0.023 0.000 2.320 260 E HA 0.639 4.989 4.350 -0.000 0.000 0.264 260 E C -0.327 176.361 176.600 0.146 0.000 0.923 260 E CA -1.182 55.233 56.400 0.024 0.000 0.796 260 E CB 2.152 31.815 29.700 -0.061 0.000 1.262 260 E HN 0.185 nan 8.360 nan 0.000 0.428 261 G N 1.547 110.429 108.800 0.135 0.000 3.014 261 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.683 261 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.683 261 G C -0.547 174.500 174.900 0.244 0.000 1.271 261 G CA -0.664 44.627 45.100 0.319 0.000 0.843 261 G HN 0.522 nan 8.290 nan 0.000 0.612 262 D N 0.308 120.813 120.400 0.175 0.000 2.468 262 D HA 0.276 4.916 4.640 -0.000 0.000 0.243 262 D C 0.781 176.836 176.300 -0.408 0.000 0.994 262 D CA 1.330 55.230 54.000 -0.165 0.000 0.932 262 D CB 0.306 41.064 40.800 -0.069 0.000 1.078 262 D HN 0.362 nan 8.370 nan 0.000 0.473 263 F N -1.389 118.681 119.950 0.200 0.000 2.692 263 F HA 0.348 4.875 4.527 -0.000 0.000 0.320 263 F C -0.947 174.444 175.800 -0.683 0.000 1.123 263 F CA -1.365 56.515 58.000 -0.199 0.000 0.961 263 F CB 1.620 40.343 39.000 -0.462 0.000 1.383 263 F HN -0.295 nan 8.300 nan 0.000 0.483 264 Y N 1.698 121.456 120.300 -0.904 0.000 2.417 264 Y HA 0.495 5.045 4.550 -0.000 0.000 0.336 264 Y C -1.246 174.434 175.900 -0.368 0.000 0.961 264 Y CA -0.970 56.638 58.100 -0.821 0.000 1.215 264 Y CB 0.276 37.967 38.460 -1.282 0.000 1.120 264 Y HN 0.388 nan 8.280 nan 0.000 0.499 265 Y N 5.003 125.067 120.300 -0.394 0.000 2.307 265 Y HA 0.382 4.932 4.550 -0.000 0.000 0.324 265 Y C -0.190 175.570 175.900 -0.233 0.000 1.238 265 Y CA -0.749 57.242 58.100 -0.182 0.000 1.280 265 Y CB 0.781 39.186 38.460 -0.092 0.000 1.248 265 Y HN 0.411 nan 8.280 nan 0.000 0.508 266 L N 1.368 122.685 121.223 0.156 0.000 2.349 266 L HA 0.274 4.614 4.340 -0.000 0.000 0.275 266 L C 1.395 178.360 176.870 0.159 0.000 1.115 266 L CA 0.086 55.007 54.840 0.136 0.000 0.820 266 L CB 0.992 43.125 42.059 0.124 0.000 1.135 266 L HN 1.011 nan 8.230 nan 0.000 0.445 267 G N 1.443 110.324 108.800 0.135 0.000 2.572 267 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.216 267 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.216 267 G C 1.216 176.289 174.900 0.287 0.000 1.133 267 G CA 0.537 45.737 45.100 0.168 0.000 0.791 267 G HN 0.847 nan 8.290 nan 0.000 0.538 268 G N -0.661 108.273 108.800 0.223 0.000 2.920 268 G HA2 0.295 4.255 3.960 -0.000 0.000 0.208 268 G HA3 0.295 4.255 3.960 -0.000 0.000 0.208 268 G C -0.181 174.902 174.900 0.305 0.000 1.159 268 G CA -0.331 44.890 45.100 0.202 0.000 0.784 268 G HN 0.336 nan 8.290 nan 0.000 0.535 269 F N 1.005 121.077 119.950 0.204 0.000 3.395 269 F HA 0.455 4.982 4.527 -0.000 0.000 0.382 269 F C -1.465 174.475 175.800 0.235 0.000 1.264 269 F CA -1.684 56.419 58.000 0.172 0.000 1.277 269 F CB 0.784 39.929 39.000 0.242 0.000 1.780 269 F HN 0.041 nan 8.300 nan 0.000 0.691 270 F N 2.994 123.154 119.950 0.349 0.000 2.715 270 F HA 1.028 5.555 4.527 -0.000 0.000 0.318 270 F C -0.448 174.994 175.800 -0.595 0.000 1.141 270 F CA -0.609 57.255 58.000 -0.227 0.000 0.950 270 F CB 1.553 40.413 39.000 -0.234 0.000 1.374 270 F HN 0.513 nan 8.300 nan 0.000 0.477 271 G N -0.926 107.187 108.800 -1.145 0.000 2.335 271 G HA2 0.678 4.637 3.960 -0.000 0.000 0.291 271 G HA3 0.678 4.637 3.960 -0.000 0.000 0.291 271 G C -0.781 173.736 174.900 -0.638 0.000 1.261 271 G CA 0.115 44.712 45.100 -0.838 0.000 0.871 271 G HN 2.247 nan 8.290 nan 0.000 0.491 272 G N -1.284 107.481 108.800 -0.058 0.000 2.332 272 G HA2 0.584 4.544 3.960 -0.000 0.000 0.265 272 G HA3 0.584 4.544 3.960 -0.000 0.000 0.265 272 G C 0.154 175.236 174.900 0.304 0.000 1.329 272 G CA 0.766 45.996 45.100 0.217 0.000 0.949 272 G HN 2.213 nan 8.290 nan 0.000 0.476 273 S N -0.559 115.268 115.700 0.213 0.000 2.584 273 S HA 0.408 4.878 4.470 -0.000 0.000 0.270 273 S C 1.619 176.202 174.600 -0.029 0.000 1.346 273 S CA 0.265 58.456 58.200 -0.015 0.000 1.018 273 S CB 1.487 64.646 63.200 -0.069 0.000 0.899 273 S HN 1.415 nan 8.310 nan 0.000 0.542 274 V N 1.790 121.658 119.914 -0.077 0.000 2.332 274 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 274 V C 2.922 178.997 176.094 -0.032 0.000 1.055 274 V CA 2.373 64.640 62.300 -0.055 0.000 1.038 274 V CB -1.338 30.472 31.823 -0.023 0.000 0.651 274 V HN 1.024 nan 8.190 nan 0.000 0.450 275 Q N -0.292 119.491 119.800 -0.027 0.000 2.061 275 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 275 Q C 2.286 178.276 176.000 -0.016 0.000 0.984 275 Q CA 1.865 57.659 55.803 -0.015 0.000 0.846 275 Q CB -0.079 28.653 28.738 -0.010 0.000 0.902 275 Q HN 0.595 nan 8.270 nan 0.000 0.421 276 E N -0.199 119.997 120.200 -0.007 0.000 2.106 276 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 276 E C 2.147 178.719 176.600 -0.047 0.000 0.984 276 E CA 0.993 57.392 56.400 -0.001 0.000 0.806 276 E CB -0.109 29.613 29.700 0.036 0.000 0.750 276 E HN 0.265 nan 8.360 nan 0.000 0.458 277 V N 1.434 121.321 119.914 -0.046 0.000 2.427 277 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 277 V C 2.349 178.389 176.094 -0.091 0.000 1.051 277 V CA 1.613 63.879 62.300 -0.057 0.000 1.048 277 V CB -0.451 31.341 31.823 -0.051 0.000 0.666 277 V HN 0.246 nan 8.190 nan 0.000 0.456 278 Q N -0.529 119.229 119.800 -0.070 0.000 2.167 278 Q HA -0.143 4.196 4.340 -0.000 0.000 0.202 278 Q C 2.480 178.417 176.000 -0.106 0.000 0.970 278 Q CA 1.180 56.945 55.803 -0.064 0.000 0.855 278 Q CB -0.139 28.588 28.738 -0.018 0.000 0.911 278 Q HN 0.570 nan 8.270 nan 0.000 0.438 279 R N 0.389 120.822 120.500 -0.112 0.000 2.075 279 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 279 R C 2.343 178.449 176.300 -0.323 0.000 1.126 279 R CA 0.927 56.950 56.100 -0.128 0.000 0.963 279 R CB -0.278 29.993 30.300 -0.048 0.000 0.858 279 R HN 0.246 nan 8.270 nan 0.000 0.435 280 L N 0.804 121.714 121.223 -0.521 0.000 2.027 280 L HA -0.171 4.169 4.340 -0.000 0.000 0.206 280 L C 2.387 178.853 176.870 -0.673 0.000 1.074 280 L CA 2.058 56.239 54.840 -1.098 0.000 0.745 280 L CB -0.523 40.964 42.059 -0.953 0.000 0.898 280 L HN 0.311 nan 8.230 nan 0.000 0.433 281 T N -2.801 111.529 114.554 -0.373 0.000 2.867 281 T HA -0.256 4.094 4.350 -0.000 0.000 0.268 281 T C 2.002 176.600 174.700 -0.171 0.000 1.057 281 T CA 1.316 63.273 62.100 -0.238 0.000 1.136 281 T CB -0.472 68.319 68.868 -0.128 0.000 0.874 281 T HN 0.381 nan 8.240 nan 0.000 0.466 282 R N 1.209 121.615 120.500 -0.155 0.000 2.075 282 R HA 0.088 4.428 4.340 -0.000 0.000 0.232 282 R C 2.746 179.008 176.300 -0.064 0.000 1.126 282 R CA 1.290 57.346 56.100 -0.072 0.000 0.963 282 R CB -0.722 29.541 30.300 -0.062 0.000 0.858 282 R HN 0.489 nan 8.270 nan 0.000 0.435 283 A N 0.251 122.984 122.820 -0.145 0.000 1.902 283 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 283 A C 2.439 179.967 177.584 -0.093 0.000 1.181 283 A CA 1.539 53.524 52.037 -0.087 0.000 0.623 283 A CB -0.861 18.108 19.000 -0.052 0.000 0.818 283 A HN 0.581 nan 8.150 nan 0.000 0.443 284 C N -1.775 117.419 119.300 -0.177 0.000 2.440 284 C HA -0.038 4.422 4.460 -0.000 0.000 0.278 284 C C 2.618 177.492 174.990 -0.194 0.000 1.295 284 C CA 1.177 60.088 59.018 -0.179 0.000 1.738 284 C CB -1.497 26.118 27.740 -0.208 0.000 1.987 284 C HN 0.826 nan 8.230 nan 0.000 0.492 285 H N 1.132 120.079 119.070 -0.206 0.000 2.319 285 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 285 H C 2.236 177.476 175.328 -0.147 0.000 1.092 285 H CA 1.989 57.933 56.048 -0.173 0.000 1.302 285 H CB -0.281 29.403 29.762 -0.130 0.000 1.373 285 H HN 0.533 nan 8.280 nan 0.000 0.497 286 Q N -0.450 119.248 119.800 -0.170 0.000 2.079 286 Q HA -0.085 4.254 4.340 -0.000 0.000 0.200 286 Q C 2.575 178.471 176.000 -0.173 0.000 0.974 286 Q CA 1.138 56.829 55.803 -0.186 0.000 0.840 286 Q CB -0.138 28.558 28.738 -0.069 0.000 0.898 286 Q HN 0.597 nan 8.270 nan 0.000 0.430 287 A N 0.944 123.679 122.820 -0.142 0.000 1.902 287 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 287 A C 2.063 179.539 177.584 -0.179 0.000 1.181 287 A CA 1.416 53.398 52.037 -0.093 0.000 0.623 287 A CB -0.483 18.526 19.000 0.016 0.000 0.818 287 A HN 0.289 nan 8.150 nan 0.000 0.443 288 M N -1.325 118.035 119.600 -0.400 0.000 2.229 288 M HA -0.079 4.401 4.480 -0.000 0.000 0.264 288 M C 2.299 178.477 176.300 -0.204 0.000 1.063 288 M CA 1.331 56.410 55.300 -0.368 0.000 1.114 288 M CB -0.425 31.921 32.600 -0.423 0.000 1.387 288 M HN 0.419 nan 8.290 nan 0.000 0.420 289 M N -0.519 118.926 119.600 -0.258 0.000 2.132 289 M HA -0.151 4.329 4.480 -0.000 0.000 0.263 289 M C 2.167 178.397 176.300 -0.116 0.000 1.065 289 M CA 1.186 56.359 55.300 -0.212 0.000 1.122 289 M CB -0.417 32.009 32.600 -0.290 0.000 1.365 289 M HN 0.096 nan 8.290 nan 0.000 0.411 290 V N 0.419 120.276 119.914 -0.095 0.000 2.295 290 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 290 V C 1.699 177.781 176.094 -0.020 0.000 1.049 290 V CA 2.004 64.277 62.300 -0.046 0.000 1.024 290 V CB -0.747 31.061 31.823 -0.025 0.000 0.648 290 V HN 0.376 nan 8.190 nan 0.000 0.447 291 D N -0.558 119.842 120.400 -0.000 0.000 2.123 291 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 291 D C 2.220 178.526 176.300 0.009 0.000 0.992 291 D CA 1.528 55.547 54.000 0.032 0.000 0.833 291 D CB -0.228 40.634 40.800 0.102 0.000 0.954 291 D HN 0.515 nan 8.370 nan 0.000 0.455 292 Q N -0.046 119.747 119.800 -0.012 0.000 2.061 292 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 292 Q C 1.978 177.968 176.000 -0.017 0.000 0.984 292 Q CA 1.681 57.475 55.803 -0.016 0.000 0.846 292 Q CB -0.124 28.593 28.738 -0.036 0.000 0.902 292 Q HN 0.244 nan 8.270 nan 0.000 0.421 293 A N 0.561 123.366 122.820 -0.026 0.000 2.019 293 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 293 A C 1.346 178.921 177.584 -0.015 0.000 1.164 293 A CA 1.481 53.504 52.037 -0.022 0.000 0.644 293 A CB -0.474 18.510 19.000 -0.027 0.000 0.805 293 A HN 0.563 nan 8.150 nan 0.000 0.449 294 N N -0.933 117.760 118.700 -0.011 0.000 2.322 294 N HA 0.267 5.007 4.740 -0.000 0.000 0.194 294 N C 0.780 176.285 175.510 -0.007 0.000 1.126 294 N CA 0.262 53.307 53.050 -0.009 0.000 0.845 294 N CB 0.167 38.650 38.487 -0.007 0.000 0.976 294 N HN 0.551 nan 8.380 nan 0.000 0.475 295 G N 1.891 110.688 108.800 -0.005 0.000 2.221 295 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.265 295 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.265 295 G C -0.170 174.730 174.900 -0.000 0.000 1.041 295 G CA 0.215 45.313 45.100 -0.004 0.000 0.807 295 G HN 0.408 nan 8.290 nan 0.000 0.502 296 I N -0.956 119.619 120.570 0.007 0.000 2.730 296 I HA 0.732 4.902 4.170 -0.000 0.000 0.298 296 I C -1.112 175.026 176.117 0.035 0.000 1.089 296 I CA -1.352 59.956 61.300 0.012 0.000 1.041 296 I CB 2.094 40.098 38.000 0.006 0.000 1.235 296 I HN 0.056 nan 8.210 nan 0.000 0.423 297 E N 5.812 126.033 120.200 0.035 0.000 2.216 297 E HA 0.607 4.957 4.350 -0.000 0.000 0.260 297 E C -0.823 175.793 176.600 0.028 0.000 0.880 297 E CA -0.569 55.876 56.400 0.074 0.000 0.765 297 E CB 1.828 31.583 29.700 0.092 0.000 1.174 297 E HN 0.692 nan 8.360 nan 0.000 0.417 298 A N 3.918 126.769 122.820 0.052 0.000 2.565 298 A HA 0.011 4.331 4.320 -0.000 0.000 0.237 298 A C 1.530 178.988 177.584 -0.209 0.000 1.053 298 A CA 0.512 52.510 52.037 -0.066 0.000 0.755 298 A CB 0.362 19.277 19.000 -0.141 0.000 0.980 298 A HN 0.888 nan 8.150 nan 0.000 0.506 299 V N 2.431 122.208 119.914 -0.228 0.000 2.313 299 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 299 V C 1.136 176.732 176.094 -0.830 0.000 1.070 299 V CA 2.402 64.432 62.300 -0.450 0.000 1.057 299 V CB -0.365 31.278 31.823 -0.301 0.000 0.653 299 V HN 0.885 nan 8.190 nan 0.000 0.450 300 W N -0.246 120.896 121.300 -0.262 0.000 2.570 300 W HA 0.410 5.070 4.660 -0.000 0.000 0.410 300 W C 1.116 177.523 176.519 -0.188 0.000 0.889 300 W CA -0.137 57.056 57.345 -0.254 0.000 2.386 300 W CB 0.004 29.468 29.460 0.006 0.000 1.228 300 W HN 0.440 nan 8.180 nan 0.000 0.692 301 H N -0.841 118.337 119.070 0.181 0.000 1.452 301 H HA -0.321 4.235 4.556 -0.000 0.000 0.090 301 H C 0.975 176.453 175.328 0.251 0.000 0.968 301 H CA 1.599 57.757 56.048 0.183 0.000 1.901 301 H CB -1.403 28.441 29.762 0.136 0.000 2.257 301 H HN 0.073 nan 8.280 nan 0.000 0.961 302 D N 1.237 121.844 120.400 0.345 0.000 2.158 302 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 302 D C 2.107 178.500 176.300 0.156 0.000 0.995 302 D CA 1.785 55.910 54.000 0.207 0.000 0.846 302 D CB -0.306 40.545 40.800 0.084 0.000 0.941 302 D HN 0.571 nan 8.370 nan 0.000 0.456 303 E N 0.168 120.473 120.200 0.176 0.000 2.110 303 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 303 E C 1.678 178.317 176.600 0.065 0.000 0.988 303 E CA 1.142 57.605 56.400 0.105 0.000 0.804 303 E CB 0.102 29.902 29.700 0.167 0.000 0.745 303 E HN 0.091 nan 8.360 nan 0.000 0.458 304 S N -0.411 115.361 115.700 0.120 0.000 2.368 304 S HA -0.142 4.328 4.470 -0.000 0.000 0.224 304 S C 1.591 176.125 174.600 -0.111 0.000 1.029 304 S CA 1.338 59.554 58.200 0.027 0.000 0.988 304 S CB -0.359 62.820 63.200 -0.035 0.000 0.838 304 S HN 0.464 nan 8.310 nan 0.000 0.462 305 H N 0.644 119.723 119.070 0.015 0.000 2.389 305 H HA 0.072 4.628 4.556 -0.000 0.000 0.299 305 H C 2.054 177.346 175.328 -0.059 0.000 1.081 305 H CA 1.133 57.170 56.048 -0.020 0.000 1.345 305 H CB -0.252 29.492 29.762 -0.030 0.000 1.393 305 H HN 0.173 nan 8.280 nan 0.000 0.520 306 L N 0.725 121.943 121.223 -0.008 0.000 2.042 306 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 306 L C 1.703 178.523 176.870 -0.082 0.000 1.076 306 L CA 1.699 56.456 54.840 -0.139 0.000 0.749 306 L CB -0.544 41.369 42.059 -0.243 0.000 0.893 306 L HN 0.266 nan 8.230 nan 0.000 0.432 307 N N -0.203 118.455 118.700 -0.069 0.000 2.188 307 N HA -0.214 4.526 4.740 -0.000 0.000 0.184 307 N C 1.830 177.274 175.510 -0.110 0.000 1.018 307 N CA 1.274 54.297 53.050 -0.045 0.000 0.858 307 N CB -0.055 38.382 38.487 -0.083 0.000 0.989 307 N HN 0.287 nan 8.380 nan 0.000 0.426 308 K N 0.799 121.129 120.400 -0.117 0.000 2.057 308 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 308 K C 1.964 178.545 176.600 -0.031 0.000 1.050 308 K CA 1.023 57.239 56.287 -0.119 0.000 0.935 308 K CB -0.746 31.711 32.500 -0.071 0.000 0.715 308 K HN 0.154 nan 8.250 nan 0.000 0.439 309 Y N 0.723 120.973 120.300 -0.083 0.000 2.145 309 Y HA -0.089 4.461 4.550 -0.000 0.000 0.286 309 Y C 1.594 177.479 175.900 -0.025 0.000 1.145 309 Y CA 1.845 59.923 58.100 -0.037 0.000 1.148 309 Y CB -0.072 38.293 38.460 -0.159 0.000 0.981 309 Y HN 0.005 nan 8.280 nan 0.000 0.507 310 L N -0.396 120.802 121.223 -0.042 0.000 2.362 310 L HA -0.147 4.193 4.340 -0.000 0.000 0.219 310 L C 2.148 178.926 176.870 -0.154 0.000 1.134 310 L CA 0.494 55.225 54.840 -0.183 0.000 0.807 310 L CB -0.450 41.328 42.059 -0.468 0.000 0.927 310 L HN 0.337 nan 8.230 nan 0.000 0.447 311 L N -0.342 120.809 121.223 -0.120 0.000 2.095 311 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 311 L C 2.536 179.246 176.870 -0.266 0.000 1.080 311 L CA 1.583 56.333 54.840 -0.150 0.000 0.759 311 L CB -0.376 41.578 42.059 -0.175 0.000 0.914 311 L HN 0.050 nan 8.230 nan 0.000 0.439 312 R N -0.786 119.536 120.500 -0.297 0.000 2.246 312 R HA 0.139 4.479 4.340 -0.000 0.000 0.199 312 R C -0.121 175.734 176.300 -0.741 0.000 0.984 312 R CA 0.338 56.164 56.100 -0.457 0.000 1.015 312 R CB -0.685 29.355 30.300 -0.433 0.000 0.930 312 R HN 0.504 nan 8.270 nan 0.000 0.475 313 H N 0.509 119.265 119.070 -0.523 0.000 2.854 313 H HA 0.243 4.799 4.556 -0.000 0.000 0.275 313 H C -0.569 174.500 175.328 -0.431 0.000 1.198 313 H CA -0.736 55.005 56.048 -0.511 0.000 1.489 313 H CB 0.823 30.126 29.762 -0.765 0.000 1.519 313 H HN -0.350 nan 8.280 nan 0.000 0.503 314 K N 3.795 123.942 120.400 -0.422 0.000 2.472 314 K HA 0.068 4.388 4.320 -0.000 0.000 0.280 314 K C -2.312 174.168 176.600 -0.199 0.000 1.028 314 K CA -1.381 54.538 56.287 -0.613 0.000 1.045 314 K CB 0.133 31.797 32.500 -1.394 0.000 0.902 314 K HN 0.462 nan 8.250 nan 0.000 0.478 315 P HA 0.020 nan 4.420 nan 0.000 0.271 315 P C 0.481 178.001 177.300 0.367 0.000 1.218 315 P CA -0.103 63.101 63.100 0.173 0.000 0.780 315 P CB 0.443 32.228 31.700 0.142 0.000 0.901 316 T N -1.074 113.637 114.554 0.262 0.000 3.113 316 T HA 0.121 4.471 4.350 -0.000 0.000 0.256 316 T C 0.566 175.391 174.700 0.208 0.000 1.131 316 T CA 0.577 62.832 62.100 0.259 0.000 1.074 316 T CB -0.036 68.946 68.868 0.189 0.000 0.944 316 T HN 0.384 nan 8.240 nan 0.000 0.516 317 K N 0.184 120.702 120.400 0.197 0.000 2.562 317 K HA 0.608 4.928 4.320 -0.000 0.000 0.267 317 K C -1.988 174.670 176.600 0.096 0.000 0.938 317 K CA -0.775 55.559 56.287 0.079 0.000 0.840 317 K CB 3.176 35.650 32.500 -0.044 0.000 1.390 317 K HN -0.102 nan 8.250 nan 0.000 0.428 318 V N 3.615 123.523 119.914 -0.009 0.000 2.531 318 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 318 V C -0.447 175.493 176.094 -0.257 0.000 1.034 318 V CA -0.929 61.353 62.300 -0.029 0.000 0.865 318 V CB 1.614 33.416 31.823 -0.035 0.000 0.995 318 V HN 0.563 nan 8.190 nan 0.000 0.424 319 L N 4.034 125.057 121.223 -0.332 0.000 2.326 319 L HA 0.490 4.830 4.340 -0.000 0.000 0.278 319 L C 0.938 177.535 176.870 -0.456 0.000 1.092 319 L CA -0.128 54.372 54.840 -0.568 0.000 0.810 319 L CB 1.690 43.231 42.059 -0.863 0.000 1.153 319 L HN 0.838 nan 8.230 nan 0.000 0.439 320 S N 2.330 117.682 115.700 -0.580 0.000 2.608 320 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 320 S C -1.931 172.427 174.600 -0.402 0.000 1.314 320 S CA -1.059 56.604 58.200 -0.894 0.000 0.992 320 S CB 0.680 62.727 63.200 -1.921 0.000 0.935 320 S HN 0.443 nan 8.310 nan 0.000 0.564 321 P HA -0.013 nan 4.420 nan 0.000 0.231 321 P C 0.727 178.029 177.300 0.004 0.000 1.158 321 P CA 0.841 63.928 63.100 -0.023 0.000 0.763 321 P CB -0.124 31.616 31.700 0.067 0.000 0.805 322 E N -1.541 118.542 120.200 -0.196 0.000 2.209 322 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 322 E C 0.949 177.398 176.600 -0.250 0.000 0.993 322 E CA 1.047 57.280 56.400 -0.279 0.000 0.819 322 E CB -0.512 28.988 29.700 -0.334 0.000 0.745 322 E HN 0.453 nan 8.360 nan 0.000 0.477 323 Y N -0.223 120.062 120.300 -0.024 0.000 2.546 323 Y HA 0.226 4.776 4.550 -0.000 0.000 0.287 323 Y C 0.618 176.762 175.900 0.407 0.000 1.158 323 Y CA 0.354 58.536 58.100 0.136 0.000 1.307 323 Y CB 0.581 38.967 38.460 -0.124 0.000 1.036 323 Y HN -0.066 nan 8.280 nan 0.000 0.532 324 L N 0.357 121.811 121.223 0.385 0.000 2.752 324 L HA 0.204 4.544 4.340 -0.000 0.000 0.257 324 L C -1.661 175.363 176.870 0.257 0.000 0.968 324 L CA -0.304 54.744 54.840 0.347 0.000 0.953 324 L CB 0.797 43.087 42.059 0.385 0.000 1.286 324 L HN 0.138 nan 8.230 nan 0.000 0.443 325 W N 4.094 125.345 121.300 -0.082 0.000 2.992 325 W HA 0.472 5.132 4.660 -0.000 0.000 0.342 325 W C -1.573 174.868 176.519 -0.130 0.000 1.176 325 W CA -0.402 56.882 57.345 -0.102 0.000 1.118 325 W CB 2.270 31.642 29.460 -0.147 0.000 1.457 325 W HN 0.382 nan 8.180 nan 0.000 0.573 326 D N 2.605 122.686 120.400 -0.533 0.000 2.358 326 D HA 0.069 4.709 4.640 -0.000 0.000 0.253 326 D C 0.522 176.667 176.300 -0.258 0.000 1.288 326 D CA -0.120 53.694 54.000 -0.311 0.000 0.950 326 D CB 1.646 42.258 40.800 -0.314 0.000 1.197 326 D HN 0.514 nan 8.370 nan 0.000 0.550 327 Q N 2.439 122.282 119.800 0.072 0.000 2.224 327 Q HA -0.174 4.166 4.340 -0.000 0.000 0.203 327 Q C 1.599 177.662 176.000 0.105 0.000 0.970 327 Q CA 1.240 57.168 55.803 0.209 0.000 0.865 327 Q CB 0.347 29.190 28.738 0.176 0.000 0.922 327 Q HN 0.603 nan 8.270 nan 0.000 0.445 328 Q N -0.004 119.814 119.800 0.030 0.000 2.084 328 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 328 Q C 1.779 177.780 176.000 0.003 0.000 0.978 328 Q CA 1.300 57.117 55.803 0.024 0.000 0.844 328 Q CB 0.049 28.790 28.738 0.006 0.000 0.898 328 Q HN 0.475 nan 8.270 nan 0.000 0.426 329 L N -0.306 120.883 121.223 -0.056 0.000 2.477 329 L HA 0.058 4.398 4.340 -0.000 0.000 0.220 329 L C 1.489 178.305 176.870 -0.090 0.000 1.106 329 L CA 0.219 55.012 54.840 -0.078 0.000 0.851 329 L CB 0.318 42.305 42.059 -0.120 0.000 0.994 329 L HN 0.228 nan 8.230 nan 0.000 0.462 330 L N -1.510 119.651 121.223 -0.103 0.000 3.086 330 L HA 0.409 4.749 4.340 -0.000 0.000 0.274 330 L C 1.171 178.235 176.870 0.322 0.000 1.184 330 L CA 0.085 54.915 54.840 -0.017 0.000 1.002 330 L CB 0.495 42.261 42.059 -0.488 0.000 1.383 330 L HN 0.258 nan 8.230 nan 0.000 0.582 331 G N 0.762 109.751 108.800 0.315 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 -1.121 174.122 174.900 0.571 0.000 1.263 331 G CA 0.143 45.471 45.100 0.380 0.000 0.928 331 G HN 0.191 nan 8.290 nan 0.000 0.572 332 W N 2.523 123.950 121.300 0.211 0.000 2.387 332 W HA 0.594 5.254 4.660 -0.000 0.000 0.285 332 W C -2.244 174.288 176.519 0.021 0.000 1.011 332 W CA -2.480 54.901 57.345 0.060 0.000 1.576 332 W CB -0.224 29.242 29.460 0.010 0.000 1.540 332 W HN 0.550 nan 8.180 nan 0.000 0.383 333 P HA 0.211 nan 4.420 nan 0.000 0.269 333 P C 0.827 178.225 177.300 0.163 0.000 1.215 333 P CA 0.330 63.572 63.100 0.237 0.000 0.780 333 P CB 0.967 32.824 31.700 0.261 0.000 0.898 334 A N 1.765 124.632 122.820 0.078 0.000 1.972 334 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 334 A C 2.049 179.645 177.584 0.020 0.000 1.169 334 A CA 1.671 53.715 52.037 0.012 0.000 0.635 334 A CB -1.338 17.656 19.000 -0.009 0.000 0.810 334 A HN 0.459 nan 8.150 nan 0.000 0.446 335 V N -0.197 119.739 119.914 0.036 0.000 2.867 335 V HA 0.013 4.133 4.120 -0.000 0.000 0.260 335 V C 0.606 176.716 176.094 0.026 0.000 1.099 335 V CA 0.963 63.258 62.300 -0.009 0.000 1.122 335 V CB -0.419 31.412 31.823 0.015 0.000 0.708 335 V HN 0.440 nan 8.190 nan 0.000 0.490 336 L N 0.939 122.190 121.223 0.046 0.000 2.272 336 L HA 0.414 4.754 4.340 -0.000 0.000 0.284 336 L C 1.369 178.367 176.870 0.213 0.000 1.045 336 L CA -0.222 54.636 54.840 0.029 0.000 0.842 336 L CB 0.968 42.839 42.059 -0.315 0.000 1.224 336 L HN 0.139 nan 8.230 nan 0.000 0.430 337 R N 1.472 122.065 120.500 0.155 0.000 2.148 337 R HA 0.058 4.398 4.340 -0.000 0.000 0.223 337 R C -0.005 176.447 176.300 0.253 0.000 1.088 337 R CA 0.845 57.044 56.100 0.165 0.000 0.985 337 R CB 0.187 30.532 30.300 0.074 0.000 0.880 337 R HN 0.504 nan 8.270 nan 0.000 0.451 338 K N 0.496 120.975 120.400 0.131 0.000 2.502 338 K HA 0.417 4.737 4.320 -0.000 0.000 0.257 338 K C -1.177 175.252 176.600 -0.285 0.000 0.938 338 K CA -0.611 55.689 56.287 0.021 0.000 0.819 338 K CB 2.543 35.034 32.500 -0.014 0.000 1.333 338 K HN -0.122 nan 8.250 nan 0.000 0.434 339 L N 3.569 124.502 121.223 -0.483 0.000 2.324 339 L HA 0.429 4.769 4.340 -0.000 0.000 0.274 339 L C 0.866 177.533 176.870 -0.339 0.000 1.012 339 L CA -0.443 54.047 54.840 -0.585 0.000 0.859 339 L CB 1.125 42.636 42.059 -0.914 0.000 1.224 339 L HN 0.550 nan 8.230 nan 0.000 0.429 340 R N 2.406 122.751 120.500 -0.258 0.000 2.112 340 R HA 0.173 4.513 4.340 -0.000 0.000 0.216 340 R C -0.065 176.244 176.300 0.014 0.000 1.080 340 R CA 0.848 56.852 56.100 -0.160 0.000 0.996 340 R CB 0.479 30.607 30.300 -0.287 0.000 0.902 340 R HN 0.327 nan 8.270 nan 0.000 0.449 341 F N 1.723 121.560 119.950 -0.188 0.000 2.562 341 F HA 0.304 4.831 4.527 -0.000 0.000 0.319 341 F C -0.815 174.894 175.800 -0.152 0.000 1.154 341 F CA -0.741 57.097 58.000 -0.271 0.000 0.931 341 F CB 1.852 40.694 39.000 -0.263 0.000 1.198 341 F HN -0.108 nan 8.300 nan 0.000 0.444 342 T N 2.378 116.676 114.554 -0.426 0.000 2.901 342 T HA 0.821 5.171 4.350 -0.000 0.000 0.293 342 T C -0.418 174.037 174.700 -0.408 0.000 1.084 342 T CA -0.911 60.999 62.100 -0.317 0.000 1.008 342 T CB 1.625 70.409 68.868 -0.139 0.000 1.170 342 T HN 0.789 nan 8.240 nan 0.000 0.509 343 A N 1.215 123.869 122.820 -0.277 0.000 2.407 343 A HA 0.596 4.916 4.320 -0.000 0.000 0.248 343 A C 0.179 177.675 177.584 -0.147 0.000 1.082 343 A CA -0.607 51.285 52.037 -0.242 0.000 0.785 343 A CB -0.024 18.864 19.000 -0.186 0.000 1.020 343 A HN 0.880 nan 8.150 nan 0.000 0.489 344 V N 5.486 125.332 119.914 -0.114 0.000 2.406 344 V HA 0.280 4.400 4.120 -0.000 0.000 0.272 344 V C -1.161 174.963 176.094 0.050 0.000 1.043 344 V CA -0.948 61.359 62.300 0.012 0.000 0.915 344 V CB 0.598 32.505 31.823 0.141 0.000 0.988 344 V HN 1.012 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 0.054 0.000 0.800 345 P CB 0.000 31.726 31.700 0.043 0.000 0.726