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 3i0j_1_A DATA FIRST_RESID 72 DATA SEQUENCE PQPKVLTPSR KDVLVVTPWL APIVWEGTFN IDILNEQFRL QNTTIGLTVF DATA SEQUENCE AIKKYVAFLK LFLETAEKHF MVGHRVHYYV FTDQPAAVPR VTLGTGRQLS DATA SEQUENCE VLEVGXXXXW QDVSMRRMEM ISDFSERRFL SEVDYLVSVD VDMEFRDHVG DATA SEQUENCE VEILTPLFGT LHPSFYGSSR EAFTYERRPQ SQAYIPKDEG DFYYMGAFFG DATA SEQUENCE GSVQEVQRLT RACHQAMMVD QANGIEAVWH DESHLNKYLL RHKPTKVLSP DATA SEQUENCE 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 72 P HA 0.000 nan 4.420 nan 0.000 0.216 72 P C 0.000 177.299 177.300 -0.002 0.000 1.155 72 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 72 P CB 0.000 31.692 31.700 -0.012 0.000 0.726 73 Q N 2.882 122.680 119.800 -0.002 0.000 2.296 73 Q HA 0.376 4.680 4.340 -0.059 0.000 0.262 73 Q C -1.897 174.102 176.000 -0.001 0.000 0.981 73 Q CA -1.495 54.309 55.803 0.000 0.000 0.905 73 Q CB 0.617 29.355 28.738 0.000 0.000 1.186 73 Q HN 0.174 nan 8.270 nan 0.000 0.399 74 P HA 0.098 nan 4.420 nan 0.000 0.269 74 P C -1.318 175.983 177.300 0.001 0.000 1.209 74 P CA -0.026 63.076 63.100 0.003 0.000 0.776 74 P CB 0.554 32.260 31.700 0.010 0.000 0.876 75 K N 2.104 122.503 120.400 -0.002 0.000 2.367 75 K HA 0.203 4.488 4.320 -0.059 0.000 0.263 75 K C 0.990 177.590 176.600 -0.001 0.000 1.000 75 K CA -0.798 55.487 56.287 -0.003 0.000 0.891 75 K CB 1.417 33.913 32.500 -0.007 0.000 1.117 75 K HN 0.057 nan 8.250 nan 0.000 0.443 76 V N 2.424 122.339 119.914 0.001 0.000 2.490 76 V HA -0.158 3.926 4.120 -0.059 0.000 0.250 76 V C 1.572 177.667 176.094 0.001 0.000 1.061 76 V CA 1.476 63.778 62.300 0.003 0.000 1.064 76 V CB -0.330 31.496 31.823 0.005 0.000 0.670 76 V HN 0.566 nan 8.190 nan 0.000 0.461 77 L N -0.330 120.892 121.223 -0.001 0.000 2.685 77 L HA 0.203 4.508 4.340 -0.059 0.000 0.233 77 L C 0.137 177.003 176.870 -0.007 0.000 1.173 77 L CA 0.176 55.014 54.840 -0.003 0.000 0.961 77 L CB 0.015 42.073 42.059 -0.003 0.000 1.217 77 L HN 0.232 nan 8.230 nan 0.000 0.478 78 T N 1.450 115.999 114.554 -0.008 0.000 2.847 78 T HA 0.336 4.650 4.350 -0.059 0.000 0.291 78 T C -2.342 172.349 174.700 -0.014 0.000 0.998 78 T CA -1.108 60.984 62.100 -0.013 0.000 0.967 78 T CB 1.770 70.629 68.868 -0.016 0.000 0.954 78 T HN -0.067 nan 8.240 nan 0.000 0.441 79 P HA 0.054 nan 4.420 nan 0.000 0.265 79 P C 1.012 178.295 177.300 -0.028 0.000 1.187 79 P CA -0.029 63.058 63.100 -0.021 0.000 0.766 79 P CB 0.809 32.492 31.700 -0.028 0.000 0.820 80 S N 2.998 118.685 115.700 -0.022 0.000 2.383 80 S HA -0.053 4.382 4.470 -0.059 0.000 0.227 80 S C 0.807 175.374 174.600 -0.055 0.000 1.026 80 S CA 0.481 58.664 58.200 -0.028 0.000 0.981 80 S CB -0.017 63.181 63.200 -0.005 0.000 0.818 80 S HN 0.428 nan 8.310 nan 0.000 0.472 81 R N 0.487 120.943 120.500 -0.073 0.000 2.621 81 R HA 0.431 4.735 4.340 -0.059 0.000 0.284 81 R C -0.329 175.903 176.300 -0.113 0.000 0.998 81 R CA -0.411 55.614 56.100 -0.124 0.000 0.895 81 R CB 1.548 31.713 30.300 -0.226 0.000 1.195 81 R HN 0.248 nan 8.270 nan 0.000 0.450 82 K N 0.481 120.816 120.400 -0.108 0.000 2.367 82 K HA -0.002 4.283 4.320 -0.059 0.000 0.194 82 K C 0.352 176.892 176.600 -0.100 0.000 1.027 82 K CA 0.616 56.852 56.287 -0.086 0.000 1.075 82 K CB 0.491 32.953 32.500 -0.062 0.000 0.845 82 K HN 0.493 nan 8.250 nan 0.000 0.529 83 D N 0.285 120.593 120.400 -0.153 0.000 2.441 83 D HA -0.015 4.590 4.640 -0.059 0.000 0.210 83 D C 0.545 176.723 176.300 -0.204 0.000 1.102 83 D CA -0.011 53.897 54.000 -0.154 0.000 0.840 83 D CB 0.234 40.942 40.800 -0.153 0.000 0.990 83 D HN 0.000 nan 8.370 nan 0.000 0.505 84 V N -2.394 117.336 119.914 -0.305 0.000 3.147 84 V HA 0.515 4.599 4.120 -0.059 0.000 0.306 84 V C -0.793 175.181 176.094 -0.201 0.000 1.209 84 V CA -1.500 60.582 62.300 -0.364 0.000 1.023 84 V CB 2.068 33.206 31.823 -1.141 0.000 1.059 84 V HN -0.018 nan 8.190 nan 0.000 0.435 85 L N 3.313 124.534 121.223 -0.004 0.000 2.410 85 L HA 0.507 4.812 4.340 -0.059 0.000 0.273 85 L C 0.912 177.902 176.870 0.200 0.000 1.144 85 L CA 0.956 55.863 54.840 0.111 0.000 0.863 85 L CB 1.477 43.660 42.059 0.206 0.000 1.140 85 L HN 0.947 nan 8.230 nan 0.000 0.463 86 V N 3.279 123.278 119.914 0.141 0.000 3.528 86 V HA 0.445 4.529 4.120 -0.059 0.000 0.294 86 V C 0.091 176.265 176.094 0.133 0.000 1.404 86 V CA -0.060 62.371 62.300 0.218 0.000 1.065 86 V CB 0.314 32.228 31.823 0.151 0.000 0.904 86 V HN 0.396 nan 8.190 nan 0.000 0.435 87 V N 1.116 121.075 119.914 0.075 0.000 2.851 87 V HA 0.530 4.614 4.120 -0.059 0.000 0.307 87 V C 0.345 176.401 176.094 -0.063 0.000 1.129 87 V CA 0.185 62.481 62.300 -0.007 0.000 0.932 87 V CB 2.220 34.040 31.823 -0.005 0.000 1.024 87 V HN 0.555 nan 8.190 nan 0.000 0.426 88 T N 1.945 116.356 114.554 -0.238 0.000 2.754 88 T HA 0.335 4.650 4.350 -0.059 0.000 0.286 88 T C -1.839 172.639 174.700 -0.371 0.000 0.997 88 T CA -1.458 60.388 62.100 -0.424 0.000 0.982 88 T CB 1.198 69.302 68.868 -1.273 0.000 1.027 88 T HN 0.471 nan 8.240 nan 0.000 0.529 89 P HA 0.124 nan 4.420 nan 0.000 0.237 89 P C 0.345 177.729 177.300 0.142 0.000 1.178 89 P CA 0.446 63.552 63.100 0.011 0.000 0.766 89 P CB -0.286 31.494 31.700 0.134 0.000 0.876 90 W N -1.436 119.934 121.300 0.117 0.000 3.067 90 W HA 0.524 5.146 4.660 -0.063 0.000 0.417 90 W C -0.207 176.370 176.519 0.096 0.000 1.029 90 W CA -0.579 56.822 57.345 0.094 0.000 1.992 90 W CB -0.828 28.686 29.460 0.090 0.000 1.122 90 W HN -0.335 nan 8.180 nan 0.000 0.681 91 L N 0.472 121.653 121.223 -0.070 0.000 3.898 91 L HA -0.242 4.063 4.340 -0.059 0.000 0.407 91 L C 0.560 177.406 176.870 -0.040 0.000 1.207 91 L CA 0.527 55.349 54.840 -0.029 0.000 0.931 91 L CB -2.183 39.912 42.059 0.061 0.000 2.014 91 L HN 0.395 nan 8.230 nan 0.000 0.858 92 A N -0.317 122.376 122.820 -0.212 0.000 2.290 92 A HA 0.758 5.043 4.320 -0.059 0.000 0.310 92 A C -2.130 175.399 177.584 -0.091 0.000 1.202 92 A CA -1.387 50.604 52.037 -0.076 0.000 0.837 92 A CB 0.522 19.514 19.000 -0.013 0.000 1.139 92 A HN 0.008 nan 8.150 nan 0.000 0.509 93 P HA 0.158 nan 4.420 nan 0.000 0.265 93 P C -0.746 176.532 177.300 -0.037 0.000 1.193 93 P CA 0.449 63.544 63.100 -0.008 0.000 0.765 93 P CB 0.326 32.033 31.700 0.013 0.000 0.823 94 I N 2.794 123.364 120.570 -0.001 0.000 2.312 94 I HA 0.172 4.306 4.170 -0.059 0.000 0.290 94 I C -0.095 175.998 176.117 -0.039 0.000 1.008 94 I CA -0.969 60.296 61.300 -0.058 0.000 1.226 94 I CB 1.277 39.299 38.000 0.036 0.000 1.371 94 I HN -0.033 nan 8.210 nan 0.000 0.468 95 V N 6.476 126.258 119.914 -0.220 0.000 2.372 95 V HA 0.188 4.273 4.120 -0.059 0.000 0.261 95 V C -0.590 175.466 176.094 -0.063 0.000 1.055 95 V CA -0.218 62.031 62.300 -0.086 0.000 0.930 95 V CB -0.262 31.390 31.823 -0.284 0.000 1.031 95 V HN 0.588 nan 8.190 nan 0.000 0.479 96 W N 1.896 123.320 121.300 0.207 0.000 2.799 96 W HA 0.592 5.208 4.660 -0.074 0.000 0.349 96 W C 0.157 176.770 176.519 0.156 0.000 1.100 96 W CA -0.985 56.460 57.345 0.166 0.000 1.174 96 W CB 1.065 30.555 29.460 0.051 0.000 1.427 96 W HN 0.384 nan 8.180 nan 0.000 0.547 97 E N 0.516 120.904 120.200 0.313 0.000 2.414 97 E HA 0.360 4.675 4.350 -0.059 0.000 0.263 97 E C 1.026 177.587 176.600 -0.065 0.000 1.000 97 E CA 1.965 58.364 56.400 -0.002 0.000 0.914 97 E CB 0.469 30.170 29.700 0.001 0.000 0.948 97 E HN 0.671 nan 8.360 nan 0.000 0.444 98 G N 2.705 111.351 108.800 -0.256 0.000 2.213 98 G HA2 -0.313 3.612 3.960 -0.059 0.000 0.236 98 G HA3 -0.313 3.612 3.960 -0.059 0.000 0.236 98 G C 0.930 175.759 174.900 -0.119 0.000 0.991 98 G CA 0.777 45.776 45.100 -0.169 0.000 0.629 98 G HN 0.809 nan 8.290 nan 0.000 0.517 99 T N -1.384 113.131 114.554 -0.065 0.000 3.044 99 T HA 0.574 4.888 4.350 -0.059 0.000 0.250 99 T C 0.626 175.406 174.700 0.133 0.000 1.081 99 T CA 0.880 63.032 62.100 0.086 0.000 1.040 99 T CB -0.113 68.901 68.868 0.244 0.000 0.962 99 T HN 1.357 nan 8.240 nan 0.000 0.506 100 F N -0.223 119.749 119.950 0.037 0.000 2.588 100 F HA 0.722 5.212 4.527 -0.061 0.000 0.314 100 F C -0.900 174.904 175.800 0.005 0.000 1.069 100 F CA -1.921 56.092 58.000 0.022 0.000 0.931 100 F CB 1.041 40.053 39.000 0.021 0.000 1.260 100 F HN -0.223 nan 8.300 nan 0.000 0.465 101 N N 2.770 121.579 118.700 0.182 0.000 2.485 101 N HA 0.156 4.860 4.740 -0.059 0.000 0.243 101 N C 0.383 176.028 175.510 0.225 0.000 0.987 101 N CA -0.307 52.809 53.050 0.110 0.000 0.940 101 N CB 1.186 39.712 38.487 0.066 0.000 1.122 101 N HN 0.918 nan 8.380 nan 0.000 0.509 102 I N 3.169 123.885 120.570 0.244 0.000 2.454 102 I HA -0.164 3.970 4.170 -0.059 0.000 0.254 102 I C 1.184 177.387 176.117 0.144 0.000 1.156 102 I CA 1.288 62.729 61.300 0.236 0.000 1.433 102 I CB 0.056 38.148 38.000 0.154 0.000 1.082 102 I HN 0.482 nan 8.210 nan 0.000 0.432 103 D N 0.231 120.690 120.400 0.098 0.000 2.144 103 D HA -0.117 4.488 4.640 -0.059 0.000 0.200 103 D C 2.330 178.685 176.300 0.092 0.000 0.978 103 D CA 1.404 55.453 54.000 0.082 0.000 0.833 103 D CB -0.107 40.724 40.800 0.051 0.000 0.961 103 D HN 0.389 nan 8.370 nan 0.000 0.470 104 I N 0.553 121.180 120.570 0.095 0.000 2.202 104 I HA -0.222 3.912 4.170 -0.059 0.000 0.242 104 I C 2.411 178.600 176.117 0.120 0.000 1.091 104 I CA 0.704 62.057 61.300 0.089 0.000 1.368 104 I CB -0.161 37.886 38.000 0.079 0.000 1.058 104 I HN -0.047 nan 8.210 nan 0.000 0.410 105 L N 0.388 121.706 121.223 0.158 0.000 2.046 105 L HA -0.209 4.096 4.340 -0.059 0.000 0.208 105 L C 2.356 179.407 176.870 0.302 0.000 1.077 105 L CA 1.170 56.147 54.840 0.228 0.000 0.747 105 L CB -0.776 41.385 42.059 0.170 0.000 0.896 105 L HN 0.306 nan 8.230 nan 0.000 0.432 106 N N 0.082 118.922 118.700 0.233 0.000 2.104 106 N HA -0.245 4.460 4.740 -0.059 0.000 0.190 106 N C 1.785 177.449 175.510 0.257 0.000 1.024 106 N CA 1.396 54.623 53.050 0.294 0.000 0.853 106 N CB -0.147 38.471 38.487 0.218 0.000 1.008 106 N HN 0.391 nan 8.380 nan 0.000 0.424 107 E N 0.878 121.172 120.200 0.157 0.000 2.085 107 E HA -0.189 4.126 4.350 -0.059 0.000 0.194 107 E C 1.849 178.505 176.600 0.094 0.000 0.994 107 E CA 1.116 57.578 56.400 0.104 0.000 0.801 107 E CB 0.089 29.827 29.700 0.063 0.000 0.743 107 E HN 0.413 nan 8.360 nan 0.000 0.453 108 Q N -0.726 119.121 119.800 0.079 0.000 2.050 108 Q HA -0.175 4.129 4.340 -0.059 0.000 0.202 108 Q C 2.026 177.971 176.000 -0.091 0.000 0.980 108 Q CA 1.694 57.465 55.803 -0.053 0.000 0.840 108 Q CB -0.156 28.491 28.738 -0.151 0.000 0.898 108 Q HN 0.332 nan 8.270 nan 0.000 0.424 109 F N 0.199 120.186 119.950 0.062 0.000 2.259 109 F HA -0.080 4.412 4.527 -0.059 0.000 0.298 109 F C 2.387 178.276 175.800 0.148 0.000 1.088 109 F CA 0.659 58.704 58.000 0.076 0.000 1.358 109 F CB 0.057 39.029 39.000 -0.048 0.000 1.040 109 F HN -0.069 nan 8.300 nan 0.000 0.505 110 R N 0.411 121.111 120.500 0.333 0.000 2.092 110 R HA -0.068 4.236 4.340 -0.059 0.000 0.231 110 R C 2.213 178.575 176.300 0.103 0.000 1.119 110 R CA 0.882 57.091 56.100 0.182 0.000 0.970 110 R CB -1.169 29.174 30.300 0.072 0.000 0.864 110 R HN 0.353 nan 8.270 nan 0.000 0.440 111 L N 1.000 122.267 121.223 0.072 0.000 2.191 111 L HA -0.163 4.141 4.340 -0.059 0.000 0.212 111 L C 1.643 178.532 176.870 0.031 0.000 1.103 111 L CA 1.099 55.958 54.840 0.032 0.000 0.769 111 L CB -0.188 41.875 42.059 0.007 0.000 0.908 111 L HN 0.059 nan 8.230 nan 0.000 0.438 112 Q N -0.689 119.138 119.800 0.045 0.000 2.280 112 Q HA 0.035 4.340 4.340 -0.059 0.000 0.201 112 Q C 0.155 176.209 176.000 0.089 0.000 0.890 112 Q CA -0.107 55.725 55.803 0.050 0.000 0.947 112 Q CB -0.171 28.587 28.738 0.034 0.000 1.081 112 Q HN 0.306 nan 8.270 nan 0.000 0.502 113 N N 1.369 120.132 118.700 0.104 0.000 2.705 113 N HA -0.138 4.567 4.740 -0.059 0.000 0.255 113 N C -1.175 174.422 175.510 0.146 0.000 1.008 113 N CA 0.694 53.809 53.050 0.108 0.000 0.742 113 N CB -1.060 37.468 38.487 0.068 0.000 0.906 113 N HN 0.067 nan 8.380 nan 0.000 0.541 114 T N 1.244 115.931 114.554 0.222 0.000 2.902 114 T HA 0.175 4.489 4.350 -0.059 0.000 0.301 114 T C 0.443 175.264 174.700 0.201 0.000 1.012 114 T CA 0.399 62.658 62.100 0.264 0.000 1.151 114 T CB 0.546 69.654 68.868 0.399 0.000 0.946 114 T HN 0.225 nan 8.240 nan 0.000 0.542 115 T N 4.108 118.768 114.554 0.176 0.000 2.807 115 T HA 0.576 4.890 4.350 -0.059 0.000 0.279 115 T C -0.232 174.559 174.700 0.152 0.000 0.993 115 T CA -0.521 61.659 62.100 0.133 0.000 0.970 115 T CB 0.681 69.619 68.868 0.117 0.000 0.950 115 T HN 0.313 nan 8.240 nan 0.000 0.441 116 I N 2.434 123.065 120.570 0.101 0.000 2.406 116 I HA 0.523 4.657 4.170 -0.059 0.000 0.290 116 I C 0.793 176.982 176.117 0.120 0.000 0.999 116 I CA -0.330 61.040 61.300 0.116 0.000 1.124 116 I CB 1.695 39.693 38.000 -0.003 0.000 1.289 116 I HN 0.720 nan 8.210 nan 0.000 0.441 117 G N 5.962 114.842 108.800 0.133 0.000 2.338 117 G HA2 0.576 4.500 3.960 -0.059 0.000 0.298 117 G HA3 0.576 4.500 3.960 -0.059 0.000 0.298 117 G C -1.243 173.721 174.900 0.108 0.000 1.140 117 G CA -0.370 44.814 45.100 0.140 0.000 0.860 117 G HN 0.445 nan 8.290 nan 0.000 0.470 118 L N 3.028 124.316 121.223 0.109 0.000 2.298 118 L HA 0.610 4.915 4.340 -0.059 0.000 0.284 118 L C 0.635 177.602 176.870 0.162 0.000 1.013 118 L CA -0.475 54.410 54.840 0.075 0.000 0.824 118 L CB 1.714 43.736 42.059 -0.062 0.000 1.221 118 L HN 0.595 nan 8.230 nan 0.000 0.418 119 T N 2.217 116.836 114.554 0.109 0.000 2.867 119 T HA 0.730 5.044 4.350 -0.059 0.000 0.282 119 T C -0.610 174.168 174.700 0.129 0.000 1.000 119 T CA -0.728 61.493 62.100 0.201 0.000 1.042 119 T CB 1.627 70.628 68.868 0.221 0.000 0.973 119 T HN 0.550 nan 8.240 nan 0.000 0.465 120 V N 3.589 123.570 119.914 0.112 0.000 2.851 120 V HA 0.645 4.730 4.120 -0.059 0.000 0.307 120 V C -1.903 174.161 176.094 -0.050 0.000 1.129 120 V CA -1.167 61.125 62.300 -0.013 0.000 0.932 120 V CB 1.713 33.351 31.823 -0.308 0.000 1.024 120 V HN 0.914 nan 8.190 nan 0.000 0.426 121 F N 4.992 124.915 119.950 -0.045 0.000 2.410 121 F HA 0.810 5.301 4.527 -0.059 0.000 0.349 121 F C 0.648 176.423 175.800 -0.040 0.000 1.117 121 F CA -0.065 57.931 58.000 -0.007 0.000 1.104 121 F CB 1.959 40.912 39.000 -0.077 0.000 1.122 121 F HN 0.673 nan 8.300 nan 0.000 0.483 122 A N 5.744 128.636 122.820 0.120 0.000 2.545 122 A HA 0.708 4.993 4.320 -0.059 0.000 0.300 122 A C -1.139 176.541 177.584 0.160 0.000 1.252 122 A CA -0.467 51.648 52.037 0.131 0.000 0.753 122 A CB 0.063 19.112 19.000 0.082 0.000 1.144 122 A HN 0.504 nan 8.150 nan 0.000 0.457 123 I N 2.208 122.891 120.570 0.189 0.000 2.474 123 I HA 0.410 4.544 4.170 -0.059 0.000 0.294 123 I C 0.781 177.031 176.117 0.223 0.000 1.005 123 I CA -0.306 61.097 61.300 0.171 0.000 1.113 123 I CB 1.276 39.353 38.000 0.129 0.000 1.289 123 I HN 0.911 nan 8.210 nan 0.000 0.436 124 K N 3.639 124.138 120.400 0.166 0.000 1.779 124 K HA -0.294 3.991 4.320 -0.059 0.000 0.128 124 K C 0.968 177.667 176.600 0.165 0.000 1.288 124 K CA 1.568 57.949 56.287 0.156 0.000 0.398 124 K CB -0.756 31.840 32.500 0.162 0.000 0.609 124 K HN 0.546 nan 8.250 nan 0.000 0.874 125 K N 0.368 120.863 120.400 0.158 0.000 2.504 125 K HA -0.066 4.218 4.320 -0.059 0.000 0.195 125 K C 1.891 178.493 176.600 0.003 0.000 1.036 125 K CA 1.156 57.459 56.287 0.027 0.000 0.984 125 K CB -0.123 32.343 32.500 -0.055 0.000 0.788 125 K HN 0.299 nan 8.250 nan 0.000 0.488 126 Y N -0.031 120.357 120.300 0.147 0.000 2.571 126 Y HA -0.118 4.396 4.550 -0.060 0.000 0.294 126 Y C 2.066 178.099 175.900 0.222 0.000 1.141 126 Y CA 0.178 58.462 58.100 0.306 0.000 1.308 126 Y CB -0.192 38.419 38.460 0.251 0.000 1.002 126 Y HN -0.146 nan 8.280 nan 0.000 0.551 127 V N 0.002 120.043 119.914 0.212 0.000 2.720 127 V HA -0.292 3.793 4.120 -0.059 0.000 0.256 127 V C 2.237 178.360 176.094 0.049 0.000 1.082 127 V CA 1.668 64.038 62.300 0.117 0.000 1.101 127 V CB -0.691 31.174 31.823 0.069 0.000 0.693 127 V HN 0.437 nan 8.190 nan 0.000 0.479 128 A N -1.013 121.771 122.820 -0.061 0.000 2.070 128 A HA -0.124 4.161 4.320 -0.059 0.000 0.220 128 A C 1.813 179.275 177.584 -0.204 0.000 1.159 128 A CA 1.665 53.584 52.037 -0.197 0.000 0.656 128 A CB -0.722 18.056 19.000 -0.369 0.000 0.800 128 A HN 0.628 nan 8.150 nan 0.000 0.453 129 F N -0.824 119.137 119.950 0.019 0.000 2.789 129 F HA 0.162 4.654 4.527 -0.057 0.000 0.300 129 F C 1.746 177.600 175.800 0.089 0.000 1.132 129 F CA 0.156 58.187 58.000 0.052 0.000 1.404 129 F CB -0.068 38.973 39.000 0.070 0.000 1.114 129 F HN 0.107 nan 8.300 nan 0.000 0.584 130 L N 0.085 121.429 121.223 0.202 0.000 2.156 130 L HA -0.190 4.114 4.340 -0.059 0.000 0.208 130 L C 2.541 179.518 176.870 0.178 0.000 1.095 130 L CA 1.251 56.189 54.840 0.163 0.000 0.770 130 L CB -0.410 41.687 42.059 0.064 0.000 0.914 130 L HN 0.080 nan 8.230 nan 0.000 0.439 131 K N 0.395 120.863 120.400 0.113 0.000 2.002 131 K HA -0.245 4.039 4.320 -0.059 0.000 0.209 131 K C 2.132 178.800 176.600 0.113 0.000 1.048 131 K CA 1.617 57.950 56.287 0.077 0.000 0.930 131 K CB -0.150 32.373 32.500 0.038 0.000 0.714 131 K HN 0.074 nan 8.250 nan 0.000 0.438 132 L N 0.656 121.970 121.223 0.151 0.000 2.093 132 L HA -0.053 4.251 4.340 -0.059 0.000 0.208 132 L C 2.021 179.023 176.870 0.220 0.000 1.085 132 L CA 1.415 56.353 54.840 0.163 0.000 0.755 132 L CB -0.616 41.544 42.059 0.169 0.000 0.904 132 L HN 0.271 nan 8.230 nan 0.000 0.435 133 F N -0.309 119.727 119.950 0.144 0.000 2.069 133 F HA -0.251 4.240 4.527 -0.061 0.000 0.298 133 F C 2.019 177.913 175.800 0.156 0.000 1.113 133 F CA 2.039 60.152 58.000 0.187 0.000 1.214 133 F CB -0.289 38.800 39.000 0.148 0.000 0.978 133 F HN 0.039 nan 8.300 nan 0.000 0.474 134 L N 0.019 121.349 121.223 0.179 0.000 2.056 134 L HA -0.172 4.132 4.340 -0.059 0.000 0.207 134 L C 2.412 179.222 176.870 -0.100 0.000 1.078 134 L CA 1.598 56.381 54.840 -0.095 0.000 0.749 134 L CB -0.833 41.144 42.059 -0.135 0.000 0.901 134 L HN 0.162 nan 8.230 nan 0.000 0.433 135 E N -0.213 119.978 120.200 -0.015 0.000 2.058 135 E HA -0.242 4.072 4.350 -0.059 0.000 0.194 135 E C 2.139 178.740 176.600 0.001 0.000 0.997 135 E CA 2.063 58.460 56.400 -0.005 0.000 0.801 135 E CB -0.178 29.538 29.700 0.026 0.000 0.746 135 E HN 0.606 nan 8.360 nan 0.000 0.450 136 T N -1.223 113.367 114.554 0.061 0.000 2.942 136 T HA 0.090 4.405 4.350 -0.059 0.000 0.265 136 T C 2.074 176.807 174.700 0.054 0.000 1.062 136 T CA 0.748 62.938 62.100 0.151 0.000 1.139 136 T CB -0.078 68.979 68.868 0.315 0.000 0.883 136 T HN 0.150 nan 8.240 nan 0.000 0.468 137 A N 1.925 124.662 122.820 -0.138 0.000 1.933 137 A HA -0.094 4.191 4.320 -0.059 0.000 0.218 137 A C 2.429 179.877 177.584 -0.226 0.000 1.175 137 A CA 1.388 53.096 52.037 -0.548 0.000 0.628 137 A CB -0.540 18.154 19.000 -0.511 0.000 0.814 137 A HN 0.440 nan 8.150 nan 0.000 0.444 138 E N 0.158 120.302 120.200 -0.093 0.000 2.150 138 E HA -0.130 4.184 4.350 -0.059 0.000 0.193 138 E C 1.824 178.344 176.600 -0.133 0.000 0.985 138 E CA 1.104 57.474 56.400 -0.050 0.000 0.814 138 E CB -0.203 29.478 29.700 -0.031 0.000 0.752 138 E HN 0.685 nan 8.360 nan 0.000 0.466 139 K N -0.555 119.715 120.400 -0.216 0.000 2.228 139 K HA -0.036 4.248 4.320 -0.059 0.000 0.202 139 K C 1.483 177.737 176.600 -0.576 0.000 1.051 139 K CA 0.821 56.853 56.287 -0.424 0.000 0.960 139 K CB 0.210 32.368 32.500 -0.570 0.000 0.743 139 K HN 0.187 nan 8.250 nan 0.000 0.458 140 H N -2.423 116.579 119.070 -0.113 0.000 3.643 140 H HA 0.097 4.618 4.556 -0.058 0.000 0.256 140 H C -0.623 174.541 175.328 -0.273 0.000 1.107 140 H CA -0.332 55.640 56.048 -0.126 0.000 1.175 140 H CB 0.404 30.163 29.762 -0.005 0.000 1.519 140 H HN -0.020 nan 8.280 nan 0.000 0.565 141 F N 3.784 123.423 119.950 -0.520 0.000 2.390 141 F HA 0.268 4.759 4.527 -0.060 0.000 0.361 141 F C 0.709 176.283 175.800 -0.375 0.000 1.124 141 F CA -0.583 57.051 58.000 -0.610 0.000 1.149 141 F CB 0.395 38.817 39.000 -0.963 0.000 1.160 141 F HN -0.032 nan 8.300 nan 0.000 0.501 142 M N 4.834 123.952 119.600 -0.803 0.000 2.393 142 M HA -0.183 4.261 4.480 -0.059 0.000 0.201 142 M C -0.549 175.623 176.300 -0.214 0.000 0.403 142 M CA 0.308 55.240 55.300 -0.613 0.000 0.471 142 M CB -2.892 29.185 32.600 -0.872 0.000 1.669 142 M HN 0.168 nan 8.290 nan 0.000 0.864 143 V N 0.419 120.240 119.914 -0.155 0.000 2.599 143 V HA 0.383 4.467 4.120 -0.059 0.000 0.300 143 V C 1.732 177.784 176.094 -0.070 0.000 1.034 143 V CA 1.500 63.747 62.300 -0.089 0.000 1.115 143 V CB 0.811 32.593 31.823 -0.069 0.000 0.934 143 V HN 0.953 nan 8.190 nan 0.000 0.485 144 G N 3.127 111.851 108.800 -0.127 0.000 2.195 144 G HA2 -0.180 3.744 3.960 -0.059 0.000 0.246 144 G HA3 -0.180 3.744 3.960 -0.059 0.000 0.246 144 G C 0.156 174.804 174.900 -0.420 0.000 0.984 144 G CA 0.074 45.029 45.100 -0.241 0.000 0.633 144 G HN 0.735 nan 8.290 nan 0.000 0.525 145 H N 0.008 119.015 119.070 -0.106 0.000 2.676 145 H HA 0.495 5.016 4.556 -0.059 0.000 0.352 145 H C 0.457 175.727 175.328 -0.095 0.000 1.193 145 H CA -0.732 55.259 56.048 -0.095 0.000 1.243 145 H CB 0.871 30.543 29.762 -0.149 0.000 1.751 145 H HN 0.133 nan 8.280 nan 0.000 0.567 146 R N 0.985 121.526 120.500 0.068 0.000 2.347 146 R HA 0.335 4.639 4.340 -0.059 0.000 0.304 146 R C -0.800 175.492 176.300 -0.013 0.000 1.072 146 R CA -0.291 55.819 56.100 0.016 0.000 0.980 146 R CB 0.594 30.921 30.300 0.045 0.000 0.986 146 R HN 0.163 nan 8.270 nan 0.000 0.448 147 V N 2.870 122.736 119.914 -0.079 0.000 2.709 147 V HA 0.226 4.311 4.120 -0.059 0.000 0.308 147 V C -0.914 175.053 176.094 -0.212 0.000 1.062 147 V CA -0.823 61.384 62.300 -0.155 0.000 0.901 147 V CB 2.006 33.663 31.823 -0.276 0.000 1.003 147 V HN 0.787 nan 8.190 nan 0.000 0.425 148 H N 3.242 122.142 119.070 -0.284 0.000 2.727 148 H HA 0.587 5.107 4.556 -0.059 0.000 0.330 148 H C -1.463 173.545 175.328 -0.534 0.000 0.986 148 H CA -0.506 55.309 56.048 -0.389 0.000 1.251 148 H CB 1.054 30.634 29.762 -0.304 0.000 1.493 148 H HN 0.614 nan 8.280 nan 0.000 0.515 149 Y N 3.835 124.028 120.300 -0.179 0.000 2.304 149 Y HA 0.192 4.706 4.550 -0.060 0.000 0.328 149 Y C -0.680 175.019 175.900 -0.334 0.000 1.123 149 Y CA -0.345 57.662 58.100 -0.155 0.000 1.218 149 Y CB 0.724 39.143 38.460 -0.069 0.000 1.207 149 Y HN 0.565 nan 8.280 nan 0.000 0.495 150 Y N 1.477 121.874 120.300 0.162 0.000 2.338 150 Y HA 0.465 4.979 4.550 -0.060 0.000 0.328 150 Y C -0.735 175.080 175.900 -0.142 0.000 0.965 150 Y CA -1.111 56.959 58.100 -0.050 0.000 1.208 150 Y CB 1.281 39.705 38.460 -0.059 0.000 1.132 150 Y HN 0.253 nan 8.280 nan 0.000 0.469 151 V N 5.222 125.060 119.914 -0.127 0.000 2.348 151 V HA 0.238 4.322 4.120 -0.059 0.000 0.270 151 V C -0.480 175.421 176.094 -0.322 0.000 1.037 151 V CA -0.690 61.520 62.300 -0.150 0.000 0.872 151 V CB -0.067 31.692 31.823 -0.106 0.000 1.002 151 V HN 0.483 nan 8.190 nan 0.000 0.464 152 F N 3.433 123.133 119.950 -0.417 0.000 2.404 152 F HA 0.602 5.094 4.527 -0.058 0.000 0.358 152 F C 0.630 176.265 175.800 -0.276 0.000 1.120 152 F CA 0.126 57.822 58.000 -0.506 0.000 1.144 152 F CB 1.674 39.959 39.000 -1.191 0.000 1.133 152 F HN 0.456 nan 8.300 nan 0.000 0.495 153 T N 1.460 116.013 114.554 -0.003 0.000 2.894 153 T HA 0.208 4.523 4.350 -0.059 0.000 0.309 153 T C 0.114 174.848 174.700 0.058 0.000 1.208 153 T CA -0.760 61.366 62.100 0.043 0.000 1.016 153 T CB 1.127 70.002 68.868 0.012 0.000 1.192 153 T HN 0.601 nan 8.240 nan 0.000 0.491 154 D N 1.899 122.346 120.400 0.079 0.000 2.349 154 D HA 0.045 4.650 4.640 -0.059 0.000 0.215 154 D C 0.413 176.742 176.300 0.048 0.000 1.016 154 D CA 0.418 54.459 54.000 0.069 0.000 0.870 154 D CB 0.246 41.095 40.800 0.082 0.000 0.917 154 D HN 0.569 nan 8.370 nan 0.000 0.524 155 Q N 0.498 120.322 119.800 0.039 0.000 2.943 155 Q HA 0.233 4.537 4.340 -0.059 0.000 0.327 155 Q C -2.025 173.981 176.000 0.010 0.000 0.937 155 Q CA -1.591 54.228 55.803 0.026 0.000 0.914 155 Q CB 1.945 30.701 28.738 0.031 0.000 1.339 155 Q HN 0.041 nan 8.270 nan 0.000 0.417 156 P HA -0.200 nan 4.420 nan 0.000 0.216 156 P C 0.998 178.290 177.300 -0.014 0.000 1.150 156 P CA 1.165 64.256 63.100 -0.015 0.000 0.837 156 P CB 0.290 31.979 31.700 -0.019 0.000 0.786 157 A N -0.098 122.718 122.820 -0.006 0.000 2.172 157 A HA 0.091 4.376 4.320 -0.059 0.000 0.216 157 A C 2.148 179.728 177.584 -0.007 0.000 1.154 157 A CA 1.476 53.509 52.037 -0.007 0.000 0.701 157 A CB -1.212 17.787 19.000 -0.003 0.000 0.789 157 A HN 0.235 nan 8.150 nan 0.000 0.465 158 A N -0.638 122.180 122.820 -0.004 0.000 2.275 158 A HA 0.444 4.729 4.320 -0.059 0.000 0.212 158 A C 0.632 178.212 177.584 -0.007 0.000 1.201 158 A CA -0.042 51.993 52.037 -0.004 0.000 0.843 158 A CB -0.242 18.760 19.000 0.003 0.000 0.873 158 A HN 0.194 nan 8.150 nan 0.000 0.492 159 V N 3.561 123.468 119.914 -0.013 0.000 2.479 159 V HA 0.143 4.228 4.120 -0.059 0.000 0.281 159 V C -1.804 174.276 176.094 -0.022 0.000 1.031 159 V CA -1.196 61.092 62.300 -0.020 0.000 1.038 159 V CB 0.372 32.175 31.823 -0.034 0.000 0.981 159 V HN 0.408 nan 8.190 nan 0.000 0.478 160 P HA 0.264 nan 4.420 nan 0.000 0.275 160 P C -0.598 176.684 177.300 -0.030 0.000 1.228 160 P CA -0.716 62.372 63.100 -0.020 0.000 0.786 160 P CB 0.777 32.470 31.700 -0.011 0.000 0.927 161 R N 1.454 121.938 120.500 -0.027 0.000 2.891 161 R HA 0.297 4.601 4.340 -0.059 0.000 0.248 161 R C -0.460 175.821 176.300 -0.033 0.000 1.439 161 R CA -0.233 55.849 56.100 -0.031 0.000 1.288 161 R CB -0.756 29.530 30.300 -0.024 0.000 1.212 161 R HN 0.248 nan 8.270 nan 0.000 0.605 162 V N 2.175 122.062 119.914 -0.046 0.000 2.509 162 V HA 0.210 4.294 4.120 -0.059 0.000 0.284 162 V C 0.488 176.555 176.094 -0.044 0.000 1.047 162 V CA -0.495 61.776 62.300 -0.047 0.000 0.952 162 V CB 1.838 33.620 31.823 -0.069 0.000 0.988 162 V HN 0.581 nan 8.190 nan 0.000 0.469 163 T N 7.056 121.590 114.554 -0.032 0.000 2.851 163 T HA 0.478 4.792 4.350 -0.059 0.000 0.298 163 T C -0.124 174.564 174.700 -0.020 0.000 0.977 163 T CA -0.015 62.070 62.100 -0.025 0.000 1.126 163 T CB 0.146 69.001 68.868 -0.021 0.000 0.916 163 T HN 0.335 nan 8.240 nan 0.000 0.529 164 L N 2.060 123.275 121.223 -0.012 0.000 2.334 164 L HA 0.661 4.965 4.340 -0.059 0.000 0.272 164 L C 1.219 178.086 176.870 -0.004 0.000 1.020 164 L CA -1.245 53.601 54.840 0.010 0.000 0.812 164 L CB 1.251 43.331 42.059 0.034 0.000 1.264 164 L HN 0.705 nan 8.230 nan 0.000 0.439 165 G N -0.127 108.671 108.800 -0.004 0.000 2.634 165 G HA2 0.217 4.142 3.960 -0.059 0.000 0.255 165 G HA3 0.217 4.142 3.960 -0.059 0.000 0.255 165 G C -0.119 174.764 174.900 -0.027 0.000 1.205 165 G CA -0.222 44.865 45.100 -0.021 0.000 0.884 165 G HN 0.504 nan 8.290 nan 0.000 0.549 166 T N -1.145 113.389 114.554 -0.033 0.000 2.926 166 T HA 0.402 4.716 4.350 -0.059 0.000 0.307 166 T C 1.570 176.245 174.700 -0.043 0.000 1.059 166 T CA 1.720 63.799 62.100 -0.035 0.000 1.122 166 T CB 0.070 68.918 68.868 -0.033 0.000 0.972 166 T HN 2.013 nan 8.240 nan 0.000 0.545 167 G N 3.684 112.458 108.800 -0.043 0.000 2.143 167 G HA2 -0.213 3.712 3.960 -0.059 0.000 0.249 167 G HA3 -0.213 3.712 3.960 -0.059 0.000 0.249 167 G C 0.054 174.914 174.900 -0.066 0.000 0.981 167 G CA 0.271 45.343 45.100 -0.046 0.000 0.665 167 G HN 0.844 nan 8.290 nan 0.000 0.528 168 R N 0.137 120.591 120.500 -0.077 0.000 2.621 168 R HA 0.626 4.931 4.340 -0.059 0.000 0.292 168 R C 0.005 176.229 176.300 -0.127 0.000 0.969 168 R CA -0.688 55.347 56.100 -0.107 0.000 0.887 168 R CB 1.574 31.844 30.300 -0.049 0.000 1.180 168 R HN 0.559 nan 8.270 nan 0.000 0.450 169 Q N 2.725 122.372 119.800 -0.254 0.000 2.495 169 Q HA 0.656 4.960 4.340 -0.059 0.000 0.287 169 Q C -1.517 174.264 176.000 -0.366 0.000 1.078 169 Q CA -1.107 54.477 55.803 -0.364 0.000 0.793 169 Q CB 2.635 31.008 28.738 -0.607 0.000 1.459 169 Q HN 0.507 nan 8.270 nan 0.000 0.422 170 L N 0.682 121.761 121.223 -0.240 0.000 2.408 170 L HA 0.659 4.963 4.340 -0.059 0.000 0.268 170 L C -1.509 175.319 176.870 -0.070 0.000 0.986 170 L CA -0.277 54.513 54.840 -0.083 0.000 0.820 170 L CB 2.580 44.632 42.059 -0.013 0.000 1.303 170 L HN 0.827 nan 8.230 nan 0.000 0.411 171 S N 2.785 118.484 115.700 -0.001 0.000 2.513 171 S HA 0.662 5.096 4.470 -0.059 0.000 0.299 171 S C -0.890 173.679 174.600 -0.052 0.000 1.087 171 S CA -0.553 57.672 58.200 0.042 0.000 1.012 171 S CB 2.120 65.431 63.200 0.184 0.000 1.044 171 S HN 0.373 nan 8.310 nan 0.000 0.485 172 V N 3.927 123.792 119.914 -0.081 0.000 2.398 172 V HA 0.463 4.547 4.120 -0.059 0.000 0.286 172 V C -0.661 175.302 176.094 -0.218 0.000 1.026 172 V CA -0.516 61.697 62.300 -0.146 0.000 0.868 172 V CB 0.938 32.706 31.823 -0.091 0.000 0.982 172 V HN 0.689 nan 8.190 nan 0.000 0.443 173 L N 4.456 125.443 121.223 -0.394 0.000 2.319 173 L HA 0.546 4.850 4.340 -0.059 0.000 0.281 173 L C 0.132 176.828 176.870 -0.291 0.000 1.005 173 L CA -0.333 54.210 54.840 -0.495 0.000 0.828 173 L CB 1.813 43.171 42.059 -1.168 0.000 1.227 173 L HN 0.638 nan 8.230 nan 0.000 0.415 174 E N 2.561 122.695 120.200 -0.110 0.000 2.289 174 E HA 0.350 4.665 4.350 -0.059 0.000 0.278 174 E C -1.075 175.564 176.600 0.065 0.000 1.032 174 E CA -0.573 55.819 56.400 -0.015 0.000 0.854 174 E CB 1.448 31.152 29.700 0.008 0.000 1.046 174 E HN 0.311 nan 8.360 nan 0.000 0.409 175 V N 3.820 123.796 119.914 0.103 0.000 2.481 175 V HA 0.470 4.555 4.120 -0.059 0.000 0.286 175 V C 0.850 177.013 176.094 0.115 0.000 1.042 175 V CA -0.267 62.130 62.300 0.162 0.000 0.928 175 V CB 1.480 33.425 31.823 0.204 0.000 0.986 175 V HN 0.818 nan 8.190 nan 0.000 0.462 182 Q N 1.457 120.683 119.800 -0.956 0.000 2.230 182 Q HA -0.128 4.177 4.340 -0.059 0.000 0.202 182 Q C 1.596 177.393 176.000 -0.337 0.000 0.963 182 Q CA 2.023 57.316 55.803 -0.851 0.000 0.866 182 Q CB -0.125 28.045 28.738 -0.946 0.000 0.931 182 Q HN 0.048 nan 8.270 nan 0.000 0.452 183 D N -0.081 120.180 120.400 -0.230 0.000 2.144 183 D HA -0.111 4.493 4.640 -0.059 0.000 0.200 183 D C 1.702 177.957 176.300 -0.074 0.000 0.978 183 D CA 0.643 54.574 54.000 -0.115 0.000 0.833 183 D CB 0.197 40.951 40.800 -0.077 0.000 0.961 183 D HN 0.006 nan 8.370 nan 0.000 0.470 184 V N -0.054 119.835 119.914 -0.042 0.000 2.358 184 V HA -0.186 3.899 4.120 -0.059 0.000 0.246 184 V C 2.568 178.632 176.094 -0.049 0.000 1.047 184 V CA 1.802 64.094 62.300 -0.015 0.000 1.035 184 V CB -0.663 31.192 31.823 0.052 0.000 0.658 184 V HN 0.221 nan 8.190 nan 0.000 0.452 185 S N -0.718 114.961 115.700 -0.035 0.000 2.382 185 S HA -0.165 4.270 4.470 -0.059 0.000 0.228 185 S C 1.875 176.437 174.600 -0.063 0.000 1.027 185 S CA 1.663 59.840 58.200 -0.039 0.000 0.991 185 S CB -0.279 62.928 63.200 0.011 0.000 0.823 185 S HN 0.532 nan 8.310 nan 0.000 0.469 186 M N 0.622 120.172 119.600 -0.082 0.000 2.595 186 M HA 0.104 4.549 4.480 -0.059 0.000 0.248 186 M C 2.099 178.309 176.300 -0.151 0.000 1.119 186 M CA 0.265 55.516 55.300 -0.081 0.000 1.079 186 M CB -0.113 32.473 32.600 -0.022 0.000 1.472 186 M HN 0.327 nan 8.290 nan 0.000 0.501 187 R N 1.103 121.506 120.500 -0.162 0.000 2.083 187 R HA -0.209 4.095 4.340 -0.059 0.000 0.237 187 R C 2.217 178.325 176.300 -0.321 0.000 1.137 187 R CA 1.942 57.928 56.100 -0.189 0.000 0.951 187 R CB -0.196 30.025 30.300 -0.133 0.000 0.851 187 R HN 0.289 nan 8.270 nan 0.000 0.434 188 R N -0.140 120.065 120.500 -0.493 0.000 2.070 188 R HA -0.122 4.183 4.340 -0.059 0.000 0.233 188 R C 2.236 178.345 176.300 -0.318 0.000 1.137 188 R CA 1.962 57.618 56.100 -0.740 0.000 0.945 188 R CB -0.146 29.737 30.300 -0.696 0.000 0.845 188 R HN 0.230 nan 8.270 nan 0.000 0.430 189 M N 0.878 120.348 119.600 -0.217 0.000 2.159 189 M HA -0.143 4.302 4.480 -0.059 0.000 0.263 189 M C 2.186 178.343 176.300 -0.238 0.000 1.063 189 M CA 1.644 56.852 55.300 -0.153 0.000 1.110 189 M CB -1.008 31.519 32.600 -0.123 0.000 1.374 189 M HN 0.385 nan 8.290 nan 0.000 0.411 190 E N 0.550 120.492 120.200 -0.429 0.000 2.047 190 E HA -0.176 4.138 4.350 -0.059 0.000 0.191 190 E C 2.010 178.445 176.600 -0.275 0.000 0.987 190 E CA 1.195 57.171 56.400 -0.707 0.000 0.799 190 E CB -0.009 29.234 29.700 -0.760 0.000 0.752 190 E HN 0.463 nan 8.360 nan 0.000 0.449 191 M N 0.286 119.817 119.600 -0.114 0.000 2.200 191 M HA -0.048 4.396 4.480 -0.059 0.000 0.265 191 M C 2.407 178.802 176.300 0.158 0.000 1.066 191 M CA 1.027 56.385 55.300 0.097 0.000 1.127 191 M CB -0.140 32.573 32.600 0.187 0.000 1.379 191 M HN 0.194 nan 8.290 nan 0.000 0.420 192 I N -0.554 120.061 120.570 0.075 0.000 2.315 192 I HA -0.256 3.879 4.170 -0.059 0.000 0.248 192 I C 2.745 178.959 176.117 0.163 0.000 1.117 192 I CA 1.019 62.435 61.300 0.193 0.000 1.404 192 I CB -0.407 37.704 38.000 0.185 0.000 1.071 192 I HN 0.303 nan 8.210 nan 0.000 0.419 193 S N 0.815 116.536 115.700 0.035 0.000 2.359 193 S HA -0.281 4.154 4.470 -0.059 0.000 0.224 193 S C 1.892 176.464 174.600 -0.046 0.000 1.035 193 S CA 2.223 60.421 58.200 -0.004 0.000 1.018 193 S CB -0.306 62.871 63.200 -0.038 0.000 0.876 193 S HN 0.516 nan 8.310 nan 0.000 0.448 194 D N -0.161 120.183 120.400 -0.093 0.000 2.097 194 D HA -0.092 4.513 4.640 -0.059 0.000 0.195 194 D C 1.673 177.732 176.300 -0.403 0.000 0.989 194 D CA 1.289 55.145 54.000 -0.239 0.000 0.827 194 D CB -0.566 40.079 40.800 -0.258 0.000 0.966 194 D HN 0.459 nan 8.370 nan 0.000 0.456 195 F N 0.980 120.781 119.950 -0.248 0.000 2.234 195 F HA -0.075 4.416 4.527 -0.060 0.000 0.299 195 F C 2.767 178.066 175.800 -0.836 0.000 1.087 195 F CA 1.410 59.014 58.000 -0.660 0.000 1.340 195 F CB -0.562 37.999 39.000 -0.731 0.000 1.031 195 F HN 0.042 nan 8.300 nan 0.000 0.500 196 S N -0.012 115.625 115.700 -0.105 0.000 2.481 196 S HA -0.175 4.260 4.470 -0.059 0.000 0.231 196 S C 1.495 176.120 174.600 0.043 0.000 0.996 196 S CA 1.059 59.390 58.200 0.219 0.000 0.942 196 S CB -0.781 62.582 63.200 0.273 0.000 0.768 196 S HN 0.700 nan 8.310 nan 0.000 0.520 197 E N 0.194 120.342 120.200 -0.087 0.000 2.479 197 E HA 0.214 4.529 4.350 -0.059 0.000 0.193 197 E C 1.522 178.051 176.600 -0.117 0.000 1.049 197 E CA -0.341 56.009 56.400 -0.084 0.000 0.870 197 E CB 0.140 29.786 29.700 -0.091 0.000 0.944 197 E HN 0.441 nan 8.360 nan 0.000 0.492 198 R N 0.483 120.871 120.500 -0.187 0.000 2.051 198 R HA 0.381 4.685 4.340 -0.059 0.000 0.121 198 R C 2.115 178.355 176.300 -0.100 0.000 1.832 198 R CA -0.213 55.776 56.100 -0.185 0.000 1.595 198 R CB 0.042 30.142 30.300 -0.332 0.000 1.315 198 R HN -0.130 nan 8.270 nan 0.000 0.472 199 R N 0.529 120.953 120.500 -0.126 0.000 2.132 199 R HA -0.171 4.133 4.340 -0.059 0.000 0.233 199 R C 2.240 178.609 176.300 0.115 0.000 1.125 199 R CA 1.990 58.090 56.100 -0.001 0.000 0.914 199 R CB -0.760 29.544 30.300 0.006 0.000 0.845 199 R HN 0.191 nan 8.270 nan 0.000 0.431 200 F N 1.063 120.949 119.950 -0.107 0.000 2.082 200 F HA -0.248 4.244 4.527 -0.059 0.000 0.298 200 F C 2.378 178.152 175.800 -0.043 0.000 1.091 200 F CA 1.170 59.093 58.000 -0.130 0.000 1.230 200 F CB -1.325 37.600 39.000 -0.126 0.000 0.983 200 F HN 0.106 nan 8.300 nan 0.000 0.485 201 L N -0.087 121.245 121.223 0.182 0.000 2.265 201 L HA -0.163 4.142 4.340 -0.059 0.000 0.215 201 L C 2.028 178.936 176.870 0.064 0.000 1.117 201 L CA 1.939 56.835 54.840 0.093 0.000 0.782 201 L CB -0.828 41.258 42.059 0.046 0.000 0.914 201 L HN 0.070 nan 8.230 nan 0.000 0.441 202 S N -1.177 114.567 115.700 0.073 0.000 2.468 202 S HA 0.053 4.487 4.470 -0.059 0.000 0.226 202 S C 1.572 176.221 174.600 0.081 0.000 1.051 202 S CA 0.512 58.749 58.200 0.062 0.000 0.943 202 S CB -0.159 63.073 63.200 0.053 0.000 0.810 202 S HN 0.563 nan 8.310 nan 0.000 0.509 203 E N 1.300 121.568 120.200 0.115 0.000 2.385 203 E HA 0.140 4.454 4.350 -0.059 0.000 0.194 203 E C 0.429 177.111 176.600 0.136 0.000 1.013 203 E CA 0.324 56.808 56.400 0.140 0.000 0.866 203 E CB 0.390 30.196 29.700 0.178 0.000 0.832 203 E HN 0.471 nan 8.360 nan 0.000 0.500 204 V N -2.604 117.372 119.914 0.104 0.000 3.147 204 V HA 0.244 4.328 4.120 -0.059 0.000 0.306 204 V C -0.535 175.574 176.094 0.024 0.000 1.209 204 V CA -0.894 61.457 62.300 0.085 0.000 1.023 204 V CB 2.393 34.272 31.823 0.094 0.000 1.059 204 V HN -0.216 nan 8.190 nan 0.000 0.435 205 D N 0.211 120.612 120.400 0.001 0.000 2.262 205 D HA 0.168 4.773 4.640 -0.059 0.000 0.212 205 D C -0.417 175.630 176.300 -0.422 0.000 0.964 205 D CA 1.732 55.622 54.000 -0.184 0.000 0.875 205 D CB 0.415 41.122 40.800 -0.154 0.000 0.996 205 D HN 0.646 nan 8.370 nan 0.000 0.497 206 Y N -0.179 120.161 120.300 0.068 0.000 2.512 206 Y HA 0.483 4.998 4.550 -0.059 0.000 0.348 206 Y C -0.184 175.741 175.900 0.042 0.000 0.990 206 Y CA -0.829 57.314 58.100 0.073 0.000 1.033 206 Y CB 2.174 40.687 38.460 0.087 0.000 1.259 206 Y HN -0.326 nan 8.280 nan 0.000 0.461 207 L N 2.952 124.281 121.223 0.177 0.000 2.346 207 L HA 0.802 5.107 4.340 -0.059 0.000 0.274 207 L C -1.185 175.743 176.870 0.096 0.000 1.007 207 L CA -1.128 53.742 54.840 0.050 0.000 0.818 207 L CB 1.936 43.959 42.059 -0.059 0.000 1.284 207 L HN 0.340 nan 8.230 nan 0.000 0.424 208 V N 1.309 121.268 119.914 0.076 0.000 2.588 208 V HA 0.395 4.479 4.120 -0.059 0.000 0.304 208 V C -0.367 175.662 176.094 -0.107 0.000 1.042 208 V CA -0.538 61.814 62.300 0.086 0.000 0.877 208 V CB 2.018 34.043 31.823 0.337 0.000 0.996 208 V HN 0.752 nan 8.190 nan 0.000 0.425 209 S N 3.987 119.471 115.700 -0.359 0.000 2.456 209 S HA 0.815 5.249 4.470 -0.059 0.000 0.316 209 S C -0.690 173.692 174.600 -0.362 0.000 1.089 209 S CA -0.430 57.494 58.200 -0.460 0.000 1.101 209 S CB 1.075 63.654 63.200 -1.035 0.000 0.995 209 S HN 1.102 nan 8.310 nan 0.000 0.468 210 V N 1.786 121.593 119.914 -0.179 0.000 3.102 210 V HA 0.727 4.811 4.120 -0.059 0.000 0.312 210 V C -0.913 175.177 176.094 -0.006 0.000 1.135 210 V CA -1.101 61.148 62.300 -0.086 0.000 1.022 210 V CB 1.763 33.518 31.823 -0.113 0.000 1.056 210 V HN 0.638 nan 8.190 nan 0.000 0.436 211 D N 0.590 121.007 120.400 0.029 0.000 2.312 211 D HA 0.416 5.021 4.640 -0.059 0.000 0.248 211 D C 0.653 176.870 176.300 -0.138 0.000 1.086 211 D CA -0.128 53.834 54.000 -0.064 0.000 0.948 211 D CB 2.129 42.872 40.800 -0.094 0.000 1.162 211 D HN 0.443 nan 8.370 nan 0.000 0.446 212 V N 0.899 120.667 119.914 -0.244 0.000 2.788 212 V HA -0.096 3.988 4.120 -0.059 0.000 0.251 212 V C 0.408 176.387 176.094 -0.191 0.000 1.068 212 V CA 0.894 62.977 62.300 -0.362 0.000 1.090 212 V CB -0.228 31.453 31.823 -0.236 0.000 0.710 212 V HN 0.531 nan 8.190 nan 0.000 0.467 213 D N 0.913 121.089 120.400 -0.375 0.000 2.934 213 D HA 0.148 4.752 4.640 -0.059 0.000 0.237 213 D C 0.046 176.073 176.300 -0.456 0.000 1.158 213 D CA 0.154 53.644 54.000 -0.850 0.000 0.971 213 D CB -0.018 40.152 40.800 -1.049 0.000 1.123 213 D HN 0.279 nan 8.370 nan 0.000 0.467 214 M N 0.564 120.039 119.600 -0.208 0.000 2.622 214 M HA 0.361 4.805 4.480 -0.059 0.000 0.276 214 M C -0.734 175.530 176.300 -0.061 0.000 1.265 214 M CA -0.507 54.609 55.300 -0.307 0.000 0.850 214 M CB 2.562 34.729 32.600 -0.723 0.000 1.720 214 M HN 0.183 nan 8.290 nan 0.000 0.465 215 E N 0.457 120.554 120.200 -0.173 0.000 2.356 215 E HA 0.670 4.984 4.350 -0.059 0.000 0.275 215 E C -1.745 174.867 176.600 0.020 0.000 0.904 215 E CA -0.685 55.732 56.400 0.027 0.000 0.757 215 E CB 1.930 31.683 29.700 0.089 0.000 1.232 215 E HN 0.341 nan 8.360 nan 0.000 0.442 216 F N 1.495 121.584 119.950 0.230 0.000 2.438 216 F HA 0.346 4.838 4.527 -0.057 0.000 0.356 216 F C 1.542 177.374 175.800 0.054 0.000 1.099 216 F CA -0.367 57.753 58.000 0.200 0.000 1.185 216 F CB 1.050 40.150 39.000 0.165 0.000 1.115 216 F HN 0.413 nan 8.300 nan 0.000 0.526 217 R N 0.469 120.974 120.500 0.009 0.000 2.373 217 R HA 0.164 4.468 4.340 -0.059 0.000 0.221 217 R C -0.406 175.565 176.300 -0.549 0.000 0.893 217 R CA 0.073 56.063 56.100 -0.184 0.000 1.049 217 R CB 0.461 30.713 30.300 -0.080 0.000 1.119 217 R HN 0.573 nan 8.270 nan 0.000 0.535 218 D N -0.952 119.087 120.400 -0.602 0.000 2.692 218 D HA 0.028 4.633 4.640 -0.059 0.000 0.303 218 D C -1.417 174.814 176.300 -0.115 0.000 1.278 218 D CA -0.797 52.959 54.000 -0.407 0.000 0.852 218 D CB 1.028 41.758 40.800 -0.117 0.000 1.375 218 D HN -0.024 nan 8.370 nan 0.000 0.453 219 H N -0.156 118.932 119.070 0.030 0.000 3.070 219 H HA 0.374 4.894 4.556 -0.060 0.000 0.313 219 H C -0.850 174.547 175.328 0.115 0.000 0.997 219 H CA 0.637 56.762 56.048 0.129 0.000 1.438 219 H CB 0.320 30.162 29.762 0.132 0.000 1.455 219 H HN -0.074 nan 8.280 nan 0.000 0.575 220 V N 6.199 125.942 119.914 -0.285 0.000 2.419 220 V HA 0.522 4.607 4.120 -0.059 0.000 0.287 220 V C 0.620 176.374 176.094 -0.565 0.000 1.017 220 V CA 0.204 62.451 62.300 -0.088 0.000 0.844 220 V CB 1.182 33.233 31.823 0.380 0.000 1.011 220 V HN 1.055 nan 8.190 nan 0.000 0.429 221 G N 2.237 110.655 108.800 -0.636 0.000 3.166 221 G HA2 0.513 4.438 3.960 -0.059 0.000 0.267 221 G HA3 0.513 4.438 3.960 -0.059 0.000 0.267 221 G C 0.787 175.326 174.900 -0.601 0.000 1.256 221 G CA 0.240 44.947 45.100 -0.656 0.000 0.859 221 G HN 0.806 nan 8.290 nan 0.000 0.590 222 V N -0.321 119.196 119.914 -0.662 0.000 3.241 222 V HA -0.005 4.079 4.120 -0.059 0.000 0.269 222 V C 2.258 177.793 176.094 -0.931 0.000 1.151 222 V CA 2.165 63.839 62.300 -1.043 0.000 1.158 222 V CB -0.588 30.378 31.823 -1.428 0.000 0.764 222 V HN 0.749 nan 8.190 nan 0.000 0.508 223 E N 2.971 122.771 120.200 -0.667 0.000 2.219 223 E HA -0.281 4.033 4.350 -0.059 0.000 0.198 223 E C 2.017 178.206 176.600 -0.685 0.000 0.998 223 E CA 2.326 58.301 56.400 -0.709 0.000 0.818 223 E CB -0.691 28.228 29.700 -1.302 0.000 0.741 223 E HN 0.874 nan 8.360 nan 0.000 0.477 224 I N -1.337 118.767 120.570 -0.778 0.000 3.059 224 I HA 0.112 4.247 4.170 -0.059 0.000 0.270 224 I C 0.958 176.549 176.117 -0.877 0.000 1.238 224 I CA -0.093 60.633 61.300 -0.957 0.000 1.478 224 I CB -0.115 37.196 38.000 -1.147 0.000 1.097 224 I HN -0.139 nan 8.210 nan 0.000 0.455 225 L N 1.734 122.486 121.223 -0.786 0.000 2.371 225 L HA 0.470 4.775 4.340 -0.059 0.000 0.272 225 L C 0.213 176.896 176.870 -0.311 0.000 1.124 225 L CA 0.180 54.573 54.840 -0.746 0.000 0.816 225 L CB 1.166 42.429 42.059 -1.326 0.000 1.129 225 L HN 0.221 nan 8.230 nan 0.000 0.448 226 T N 1.472 115.993 114.554 -0.054 0.000 2.717 226 T HA 0.211 4.526 4.350 -0.059 0.000 0.315 226 T C -2.400 172.554 174.700 0.422 0.000 1.746 226 T CA -0.650 61.585 62.100 0.225 0.000 1.001 226 T CB 1.402 70.357 68.868 0.146 0.000 1.673 226 T HN 0.204 nan 8.240 nan 0.000 0.498 227 P HA 0.146 nan 4.420 nan 0.000 0.216 227 P C -0.266 177.183 177.300 0.247 0.000 1.150 227 P CA 0.703 63.972 63.100 0.281 0.000 0.837 227 P CB 0.175 31.989 31.700 0.191 0.000 0.786 228 L N -1.189 120.179 121.223 0.242 0.000 2.543 228 L HA 0.524 4.829 4.340 -0.059 0.000 0.265 228 L C -1.544 175.460 176.870 0.223 0.000 0.945 228 L CA -1.284 53.658 54.840 0.171 0.000 0.869 228 L CB 1.048 43.191 42.059 0.139 0.000 1.294 228 L HN -0.131 nan 8.230 nan 0.000 0.405 229 F N 2.223 122.215 119.950 0.070 0.000 2.599 229 F HA 1.022 5.512 4.527 -0.062 0.000 0.311 229 F C -0.078 175.715 175.800 -0.013 0.000 1.076 229 F CA -0.425 57.574 58.000 -0.002 0.000 0.937 229 F CB 1.583 40.535 39.000 -0.082 0.000 1.282 229 F HN 0.651 nan 8.300 nan 0.000 0.460 230 G N 0.086 108.940 108.800 0.091 0.000 2.714 230 G HA2 0.627 4.551 3.960 -0.059 0.000 0.292 230 G HA3 0.627 4.551 3.960 -0.059 0.000 0.292 230 G C -1.796 173.242 174.900 0.230 0.000 1.308 230 G CA -1.136 43.974 45.100 0.016 0.000 0.964 230 G HN 0.759 nan 8.290 nan 0.000 0.484 231 T N 1.006 115.729 114.554 0.281 0.000 2.848 231 T HA 0.410 4.724 4.350 -0.059 0.000 0.285 231 T C 0.146 174.986 174.700 0.233 0.000 0.995 231 T CA -0.331 61.860 62.100 0.151 0.000 0.970 231 T CB 1.275 70.195 68.868 0.088 0.000 0.976 231 T HN 0.342 nan 8.240 nan 0.000 0.441 232 L N 3.879 125.155 121.223 0.089 0.000 2.513 232 L HA 0.128 4.432 4.340 -0.059 0.000 0.272 232 L C 1.116 178.126 176.870 0.232 0.000 1.187 232 L CA -0.450 54.447 54.840 0.095 0.000 0.895 232 L CB 0.109 42.161 42.059 -0.011 0.000 1.147 232 L HN 0.617 nan 8.230 nan 0.000 0.483 233 H N 7.086 126.287 119.070 0.219 0.000 2.964 233 H HA 0.044 4.567 4.556 -0.056 0.000 0.328 233 H C -1.675 173.848 175.328 0.324 0.000 1.030 233 H CA -1.634 54.591 56.048 0.294 0.000 1.445 233 H CB 1.453 31.502 29.762 0.477 0.000 1.449 233 H HN 0.389 nan 8.280 nan 0.000 0.581 234 P HA -0.056 nan 4.420 nan 0.000 0.226 234 P C 0.966 178.444 177.300 0.297 0.000 1.153 234 P CA 0.628 63.915 63.100 0.312 0.000 0.777 234 P CB 0.473 32.042 31.700 -0.218 0.000 0.794 235 S N -1.479 114.393 115.700 0.285 0.000 2.528 235 S HA 0.155 4.589 4.470 -0.059 0.000 0.219 235 S C 0.880 175.082 174.600 -0.663 0.000 0.985 235 S CA 0.462 58.452 58.200 -0.350 0.000 0.914 235 S CB -0.503 62.284 63.200 -0.688 0.000 0.776 235 S HN 0.168 nan 8.310 nan 0.000 0.526 236 F N -0.623 119.387 119.950 0.100 0.000 2.798 236 F HA 0.240 4.729 4.527 -0.063 0.000 0.328 236 F C 1.323 177.240 175.800 0.195 0.000 1.098 236 F CA -0.985 57.042 58.000 0.044 0.000 1.172 236 F CB -0.096 38.838 39.000 -0.111 0.000 1.072 236 F HN 0.241 nan 8.300 nan 0.000 0.555 237 Y N -0.913 119.594 120.300 0.346 0.000 2.352 237 Y HA 0.181 4.752 4.550 0.035 0.000 0.292 237 Y C 1.866 177.977 175.900 0.353 0.000 1.136 237 Y CA 1.136 59.451 58.100 0.359 0.000 1.227 237 Y CB -1.060 37.599 38.460 0.331 0.000 0.991 237 Y HN -0.026 nan 8.280 nan 0.000 0.545 238 G N 0.030 108.661 108.800 -0.282 0.000 3.189 238 G HA2 0.186 4.110 3.960 -0.059 0.000 0.225 238 G HA3 0.186 4.110 3.960 -0.059 0.000 0.225 238 G C -0.182 174.718 174.900 -0.000 0.000 1.159 238 G CA -0.174 44.843 45.100 -0.138 0.000 0.763 238 G HN 0.266 nan 8.290 nan 0.000 0.549 239 S N 0.334 116.108 115.700 0.124 0.000 2.616 239 S HA 0.525 4.960 4.470 -0.059 0.000 0.277 239 S C 0.447 175.014 174.600 -0.054 0.000 1.234 239 S CA -0.498 57.757 58.200 0.092 0.000 1.028 239 S CB 1.616 64.968 63.200 0.255 0.000 0.988 239 S HN 0.232 nan 8.310 nan 0.000 0.522 240 S N 1.430 117.009 115.700 -0.202 0.000 2.593 240 S HA 0.098 4.532 4.470 -0.059 0.000 0.269 240 S C 1.668 175.757 174.600 -0.853 0.000 1.334 240 S CA -0.750 57.228 58.200 -0.370 0.000 1.015 240 S CB 0.513 63.579 63.200 -0.223 0.000 0.912 240 S HN 0.790 nan 8.310 nan 0.000 0.541 241 R N 1.621 121.551 120.500 -0.951 0.000 2.120 241 R HA -0.072 4.233 4.340 -0.059 0.000 0.234 241 R C 1.071 176.952 176.300 -0.699 0.000 1.123 241 R CA 1.302 56.612 56.100 -1.317 0.000 0.975 241 R CB -0.383 29.599 30.300 -0.530 0.000 0.866 241 R HN 0.561 nan 8.270 nan 0.000 0.446 242 E N 1.228 121.198 120.200 -0.383 0.000 2.209 242 E HA -0.164 4.151 4.350 -0.059 0.000 0.196 242 E C 1.939 178.424 176.600 -0.193 0.000 0.993 242 E CA 1.442 57.719 56.400 -0.205 0.000 0.819 242 E CB -0.089 29.536 29.700 -0.126 0.000 0.745 242 E HN 0.607 nan 8.360 nan 0.000 0.477 243 A N 0.895 123.560 122.820 -0.258 0.000 2.072 243 A HA 0.056 4.340 4.320 -0.059 0.000 0.216 243 A C 0.981 178.491 177.584 -0.123 0.000 1.156 243 A CA -0.211 51.751 52.037 -0.125 0.000 0.701 243 A CB -0.379 18.586 19.000 -0.057 0.000 0.816 243 A HN 0.092 nan 8.150 nan 0.000 0.458 244 F N 1.224 120.936 119.950 -0.396 0.000 2.607 244 F HA 0.040 4.524 4.527 -0.071 0.000 0.374 244 F C 1.522 176.856 175.800 -0.777 0.000 1.104 244 F CA 0.416 57.903 58.000 -0.854 0.000 1.296 244 F CB 0.651 39.011 39.000 -1.067 0.000 1.085 244 F HN 0.159 nan 8.300 nan 0.000 0.584 245 T N 0.994 115.015 114.554 -0.888 0.000 3.467 245 T HA 0.205 4.519 4.350 -0.059 0.000 0.232 245 T C -0.151 174.585 174.700 0.060 0.000 0.876 245 T CA -0.424 61.464 62.100 -0.353 0.000 0.939 245 T CB -1.193 67.525 68.868 -0.250 0.000 1.165 245 T HN 0.352 nan 8.240 nan 0.000 0.615 246 Y N 0.930 121.319 120.300 0.148 0.000 2.511 246 Y HA 0.167 4.690 4.550 -0.045 0.000 0.347 246 Y C 1.197 177.182 175.900 0.141 0.000 1.257 246 Y CA -1.157 57.068 58.100 0.209 0.000 1.469 246 Y CB 0.425 38.968 38.460 0.140 0.000 1.353 246 Y HN 0.259 nan 8.280 nan 0.000 0.617 247 E N 1.760 122.126 120.200 0.277 0.000 2.415 247 E HA -0.027 4.287 4.350 -0.059 0.000 0.260 247 E C -0.022 176.709 176.600 0.219 0.000 1.016 247 E CA 0.078 56.575 56.400 0.161 0.000 0.924 247 E CB 0.459 30.194 29.700 0.059 0.000 0.961 247 E HN 0.390 nan 8.360 nan 0.000 0.459 248 R N 3.829 124.466 120.500 0.229 0.000 2.397 248 R HA 0.184 4.489 4.340 -0.059 0.000 0.241 248 R C -0.057 176.446 176.300 0.338 0.000 0.914 248 R CA -0.032 56.264 56.100 0.327 0.000 1.071 248 R CB 0.103 30.529 30.300 0.211 0.000 1.116 248 R HN 0.380 nan 8.270 nan 0.000 0.524 249 R N 1.681 122.288 120.500 0.177 0.000 2.216 249 R HA 0.168 4.473 4.340 -0.059 0.000 0.332 249 R C -1.716 174.463 176.300 -0.202 0.000 1.056 249 R CA -1.660 54.430 56.100 -0.017 0.000 0.901 249 R CB 0.684 30.978 30.300 -0.009 0.000 1.039 249 R HN -0.189 nan 8.270 nan 0.000 0.456 250 P HA -0.185 nan 4.420 nan 0.000 0.222 250 P C 0.482 177.586 177.300 -0.327 0.000 1.142 250 P CA 1.128 63.678 63.100 -0.917 0.000 0.788 250 P CB 0.331 31.590 31.700 -0.736 0.000 0.767 251 Q N -1.285 118.407 119.800 -0.180 0.000 2.369 251 Q HA 0.021 4.326 4.340 -0.059 0.000 0.206 251 Q C 0.953 176.942 176.000 -0.019 0.000 0.963 251 Q CA 0.564 56.319 55.803 -0.080 0.000 0.894 251 Q CB -0.372 28.332 28.738 -0.056 0.000 0.965 251 Q HN 0.107 nan 8.270 nan 0.000 0.475 252 S N -0.338 115.367 115.700 0.008 0.000 2.554 252 S HA 0.092 4.527 4.470 -0.059 0.000 0.278 252 S C 0.785 175.444 174.600 0.097 0.000 1.242 252 S CA -0.684 57.555 58.200 0.064 0.000 1.051 252 S CB 0.850 64.089 63.200 0.065 0.000 0.986 252 S HN 0.071 nan 8.310 nan 0.000 0.502 253 Q N 2.775 122.651 119.800 0.125 0.000 2.297 253 Q HA -0.037 4.268 4.340 -0.059 0.000 0.208 253 Q C 1.825 177.888 176.000 0.104 0.000 0.981 253 Q CA 1.459 57.347 55.803 0.142 0.000 0.876 253 Q CB -0.678 28.174 28.738 0.190 0.000 0.921 253 Q HN 0.780 nan 8.270 nan 0.000 0.446 254 A N -0.338 122.468 122.820 -0.023 0.000 2.251 254 A HA -0.033 4.251 4.320 -0.059 0.000 0.209 254 A C 0.348 177.900 177.584 -0.053 0.000 1.187 254 A CA -0.458 51.462 52.037 -0.196 0.000 0.823 254 A CB -0.528 18.109 19.000 -0.605 0.000 0.846 254 A HN 0.284 nan 8.150 nan 0.000 0.486 255 Y N 0.795 121.051 120.300 -0.074 0.000 2.717 255 Y HA 0.294 4.809 4.550 -0.058 0.000 0.330 255 Y C -0.320 175.537 175.900 -0.071 0.000 1.217 255 Y CA -0.128 57.943 58.100 -0.047 0.000 1.506 255 Y CB -0.035 38.411 38.460 -0.023 0.000 1.268 255 Y HN 0.208 nan 8.280 nan 0.000 0.561 256 I N 9.519 129.697 120.570 -0.652 0.000 2.439 256 I HA 0.301 4.435 4.170 -0.059 0.000 0.285 256 I C -2.313 173.347 176.117 -0.762 0.000 1.021 256 I CA -2.342 58.534 61.300 -0.708 0.000 1.091 256 I CB 1.852 39.483 38.000 -0.614 0.000 1.242 256 I HN 0.527 nan 8.210 nan 0.000 0.439 257 P HA -0.000 nan 4.420 nan 0.000 0.269 257 P C 0.236 177.487 177.300 -0.081 0.000 1.211 257 P CA -0.277 62.614 63.100 -0.347 0.000 0.781 257 P CB 0.471 32.065 31.700 -0.177 0.000 0.877 258 K N 1.708 122.118 120.400 0.017 0.000 2.209 258 K HA -0.130 4.154 4.320 -0.059 0.000 0.204 258 K C 0.738 177.349 176.600 0.019 0.000 1.048 258 K CA 1.605 57.916 56.287 0.041 0.000 0.940 258 K CB -0.903 31.623 32.500 0.043 0.000 0.729 258 K HN 0.537 nan 8.250 nan 0.000 0.451 259 D N 0.728 121.132 120.400 0.007 0.000 2.328 259 D HA 0.026 4.630 4.640 -0.059 0.000 0.221 259 D C -0.139 176.162 176.300 0.003 0.000 1.072 259 D CA -0.098 53.901 54.000 -0.001 0.000 0.850 259 D CB 0.036 40.835 40.800 -0.002 0.000 0.922 259 D HN 0.242 nan 8.370 nan 0.000 0.516 260 E N -0.427 119.781 120.200 0.013 0.000 2.263 260 E HA 0.649 4.964 4.350 -0.059 0.000 0.264 260 E C -0.258 176.417 176.600 0.125 0.000 0.923 260 E CA -1.133 55.273 56.400 0.010 0.000 0.802 260 E CB 2.080 31.734 29.700 -0.076 0.000 1.228 260 E HN 0.191 nan 8.360 nan 0.000 0.417 261 G N 1.479 110.347 108.800 0.113 0.000 2.764 261 G HA2 -0.091 3.833 3.960 -0.059 0.000 0.678 261 G HA3 -0.091 3.833 3.960 -0.059 0.000 0.678 261 G C -0.557 174.489 174.900 0.244 0.000 1.341 261 G CA -0.685 44.589 45.100 0.289 0.000 0.836 261 G HN 0.530 nan 8.290 nan 0.000 0.632 262 D N 0.212 120.725 120.400 0.189 0.000 2.369 262 D HA 0.250 4.855 4.640 -0.059 0.000 0.231 262 D C 0.695 176.794 176.300 -0.336 0.000 0.967 262 D CA 1.274 55.233 54.000 -0.068 0.000 0.905 262 D CB 0.418 41.275 40.800 0.096 0.000 1.044 262 D HN 0.343 nan 8.370 nan 0.000 0.487 263 F N -1.270 118.772 119.950 0.154 0.000 2.685 263 F HA 0.326 4.810 4.527 -0.072 0.000 0.315 263 F C -1.030 174.309 175.800 -0.768 0.000 1.126 263 F CA -1.372 56.471 58.000 -0.261 0.000 0.950 263 F CB 1.752 40.444 39.000 -0.514 0.000 1.360 263 F HN -0.306 nan 8.300 nan 0.000 0.469 264 Y N 1.778 121.450 120.300 -1.047 0.000 2.385 264 Y HA 0.487 5.005 4.550 -0.053 0.000 0.341 264 Y C -1.294 174.399 175.900 -0.345 0.000 0.965 264 Y CA -1.035 56.540 58.100 -0.876 0.000 1.180 264 Y CB 0.296 37.938 38.460 -1.364 0.000 1.139 264 Y HN 0.369 nan 8.280 nan 0.000 0.502 265 Y N 5.553 125.641 120.300 -0.355 0.000 2.352 265 Y HA 0.382 4.904 4.550 -0.047 0.000 0.326 265 Y C 0.275 176.084 175.900 -0.151 0.000 1.166 265 Y CA -0.913 57.123 58.100 -0.106 0.000 1.182 265 Y CB 1.302 39.735 38.460 -0.045 0.000 1.216 265 Y HN 0.519 nan 8.280 nan 0.000 0.474 266 M N 1.315 121.048 119.600 0.222 0.000 2.277 266 M HA 0.344 4.788 4.480 -0.059 0.000 0.350 266 M C 1.162 177.580 176.300 0.197 0.000 1.180 266 M CA -0.025 55.379 55.300 0.173 0.000 1.103 266 M CB 1.190 33.805 32.600 0.026 0.000 1.577 266 M HN 0.971 nan 8.290 nan 0.000 0.459 267 G N 2.046 110.951 108.800 0.174 0.000 2.535 267 G HA2 -0.077 3.848 3.960 -0.059 0.000 0.218 267 G HA3 -0.077 3.848 3.960 -0.059 0.000 0.218 267 G C 0.941 176.038 174.900 0.329 0.000 1.122 267 G CA 0.820 46.064 45.100 0.240 0.000 0.769 267 G HN 0.844 nan 8.290 nan 0.000 0.549 268 A N -0.687 122.275 122.820 0.237 0.000 2.238 268 A HA 0.533 4.817 4.320 -0.059 0.000 0.208 268 A C 0.308 178.072 177.584 0.301 0.000 1.177 268 A CA -0.043 52.108 52.037 0.190 0.000 0.804 268 A CB -0.119 18.927 19.000 0.076 0.000 0.823 268 A HN 0.398 nan 8.150 nan 0.000 0.482 269 F N 0.481 120.559 119.950 0.213 0.000 3.152 269 F HA 0.463 4.954 4.527 -0.059 0.000 0.367 269 F C -1.330 174.608 175.800 0.229 0.000 1.272 269 F CA -1.501 56.621 58.000 0.204 0.000 1.172 269 F CB 0.890 40.077 39.000 0.312 0.000 1.552 269 F HN 0.184 nan 8.300 nan 0.000 0.616 270 F N 2.879 123.018 119.950 0.315 0.000 2.664 270 F HA 1.038 5.528 4.527 -0.061 0.000 0.317 270 F C -0.390 175.071 175.800 -0.566 0.000 1.108 270 F CA -0.747 57.130 58.000 -0.206 0.000 0.957 270 F CB 1.583 40.467 39.000 -0.193 0.000 1.365 270 F HN 0.519 nan 8.300 nan 0.000 0.475 271 G N -0.949 107.190 108.800 -1.102 0.000 2.348 271 G HA2 0.675 4.599 3.960 -0.059 0.000 0.296 271 G HA3 0.675 4.599 3.960 -0.059 0.000 0.296 271 G C -0.870 173.683 174.900 -0.579 0.000 1.258 271 G CA 0.042 44.673 45.100 -0.781 0.000 0.868 271 G HN 2.100 nan 8.290 nan 0.000 0.488 272 G N -1.337 107.469 108.800 0.009 0.000 2.345 272 G HA2 0.606 4.530 3.960 -0.059 0.000 0.285 272 G HA3 0.606 4.530 3.960 -0.059 0.000 0.285 272 G C 0.064 175.191 174.900 0.379 0.000 1.297 272 G CA 0.837 46.094 45.100 0.261 0.000 0.875 272 G HN 2.148 nan 8.290 nan 0.000 0.506 273 S N -0.750 115.118 115.700 0.279 0.000 2.589 273 S HA 0.388 4.822 4.470 -0.059 0.000 0.265 273 S C 1.587 176.193 174.600 0.011 0.000 1.342 273 S CA 0.262 58.465 58.200 0.006 0.000 1.005 273 S CB 1.473 64.636 63.200 -0.061 0.000 0.909 273 S HN 1.365 nan 8.310 nan 0.000 0.555 274 V N 1.822 121.708 119.914 -0.047 0.000 2.287 274 V HA -0.233 3.852 4.120 -0.059 0.000 0.248 274 V C 2.954 179.064 176.094 0.025 0.000 1.053 274 V CA 2.463 64.772 62.300 0.016 0.000 1.027 274 V CB -1.243 30.589 31.823 0.015 0.000 0.646 274 V HN 1.026 nan 8.190 nan 0.000 0.447 275 Q N -0.443 119.359 119.800 0.004 0.000 2.061 275 Q HA -0.256 4.049 4.340 -0.059 0.000 0.204 275 Q C 2.252 178.263 176.000 0.018 0.000 0.984 275 Q CA 1.948 57.758 55.803 0.011 0.000 0.846 275 Q CB -0.083 28.658 28.738 0.004 0.000 0.902 275 Q HN 0.596 nan 8.270 nan 0.000 0.421 276 E N -0.314 119.905 120.200 0.032 0.000 2.150 276 E HA -0.114 4.201 4.350 -0.059 0.000 0.193 276 E C 2.110 178.717 176.600 0.012 0.000 0.985 276 E CA 0.892 57.316 56.400 0.040 0.000 0.814 276 E CB -0.046 29.701 29.700 0.079 0.000 0.752 276 E HN 0.268 nan 8.360 nan 0.000 0.466 277 V N 1.483 121.415 119.914 0.030 0.000 2.358 277 V HA -0.251 3.834 4.120 -0.059 0.000 0.246 277 V C 2.401 178.500 176.094 0.008 0.000 1.047 277 V CA 1.547 63.867 62.300 0.035 0.000 1.035 277 V CB -0.494 31.378 31.823 0.082 0.000 0.658 277 V HN 0.236 nan 8.190 nan 0.000 0.452 278 Q N -0.177 119.636 119.800 0.021 0.000 2.077 278 Q HA -0.254 4.050 4.340 -0.059 0.000 0.206 278 Q C 2.504 178.472 176.000 -0.053 0.000 0.989 278 Q CA 1.975 57.780 55.803 0.002 0.000 0.853 278 Q CB -0.247 28.496 28.738 0.008 0.000 0.907 278 Q HN 0.583 nan 8.270 nan 0.000 0.418 279 R N 0.243 120.704 120.500 -0.065 0.000 2.075 279 R HA -0.092 4.213 4.340 -0.059 0.000 0.232 279 R C 2.399 178.535 176.300 -0.274 0.000 1.126 279 R CA 1.038 57.080 56.100 -0.097 0.000 0.963 279 R CB -0.367 29.913 30.300 -0.033 0.000 0.858 279 R HN 0.260 nan 8.270 nan 0.000 0.435 280 L N 0.921 121.871 121.223 -0.454 0.000 2.027 280 L HA -0.157 4.147 4.340 -0.059 0.000 0.206 280 L C 2.401 178.890 176.870 -0.635 0.000 1.074 280 L CA 1.989 56.193 54.840 -1.060 0.000 0.745 280 L CB -0.484 41.099 42.059 -0.793 0.000 0.898 280 L HN 0.309 nan 8.230 nan 0.000 0.433 281 T N -2.677 111.690 114.554 -0.311 0.000 2.821 281 T HA -0.249 4.065 4.350 -0.059 0.000 0.267 281 T C 1.992 176.622 174.700 -0.116 0.000 1.046 281 T CA 1.262 63.256 62.100 -0.177 0.000 1.139 281 T CB -0.470 68.372 68.868 -0.043 0.000 0.871 281 T HN 0.391 nan 8.240 nan 0.000 0.454 282 R N 1.471 121.913 120.500 -0.097 0.000 2.081 282 R HA 0.057 4.361 4.340 -0.059 0.000 0.235 282 R C 2.684 178.948 176.300 -0.060 0.000 1.131 282 R CA 1.436 57.515 56.100 -0.035 0.000 0.960 282 R CB -0.787 29.491 30.300 -0.038 0.000 0.856 282 R HN 0.474 nan 8.270 nan 0.000 0.436 283 A N 0.119 122.865 122.820 -0.123 0.000 1.898 283 A HA -0.136 4.149 4.320 -0.059 0.000 0.216 283 A C 2.436 179.979 177.584 -0.069 0.000 1.181 283 A CA 1.436 53.439 52.037 -0.057 0.000 0.620 283 A CB -0.801 18.230 19.000 0.052 0.000 0.819 283 A HN 0.589 nan 8.150 nan 0.000 0.442 284 C N -1.758 117.452 119.300 -0.151 0.000 2.446 284 C HA -0.029 4.395 4.460 -0.059 0.000 0.277 284 C C 2.636 177.544 174.990 -0.136 0.000 1.275 284 C CA 1.175 60.115 59.018 -0.129 0.000 1.727 284 C CB -1.385 26.252 27.740 -0.172 0.000 2.010 284 C HN 0.819 nan 8.230 nan 0.000 0.486 285 H N 1.209 120.164 119.070 -0.192 0.000 2.321 285 H HA -0.124 4.396 4.556 -0.060 0.000 0.300 285 H C 2.191 177.423 175.328 -0.160 0.000 1.087 285 H CA 1.938 57.883 56.048 -0.172 0.000 1.319 285 H CB -0.405 29.279 29.762 -0.128 0.000 1.379 285 H HN 0.528 nan 8.280 nan 0.000 0.501 286 Q N -0.484 119.177 119.800 -0.232 0.000 2.119 286 Q HA -0.057 4.247 4.340 -0.059 0.000 0.201 286 Q C 2.532 178.410 176.000 -0.204 0.000 0.972 286 Q CA 1.103 56.738 55.803 -0.280 0.000 0.847 286 Q CB -0.112 28.529 28.738 -0.161 0.000 0.903 286 Q HN 0.587 nan 8.270 nan 0.000 0.433 287 A N 0.778 123.508 122.820 -0.150 0.000 1.902 287 A HA -0.177 4.108 4.320 -0.059 0.000 0.217 287 A C 2.023 179.476 177.584 -0.219 0.000 1.181 287 A CA 1.362 53.340 52.037 -0.098 0.000 0.623 287 A CB -0.427 18.604 19.000 0.052 0.000 0.818 287 A HN 0.288 nan 8.150 nan 0.000 0.443 288 M N -1.216 118.130 119.600 -0.423 0.000 2.254 288 M HA -0.038 4.406 4.480 -0.059 0.000 0.265 288 M C 2.168 178.353 176.300 -0.192 0.000 1.066 288 M CA 1.002 56.064 55.300 -0.396 0.000 1.123 288 M CB -0.255 32.132 32.600 -0.356 0.000 1.388 288 M HN 0.373 nan 8.290 nan 0.000 0.425 289 M N -0.724 118.746 119.600 -0.217 0.000 2.254 289 M HA -0.105 4.339 4.480 -0.059 0.000 0.265 289 M C 2.149 178.373 176.300 -0.126 0.000 1.066 289 M CA 1.195 56.383 55.300 -0.186 0.000 1.123 289 M CB -0.591 31.845 32.600 -0.273 0.000 1.388 289 M HN 0.144 nan 8.290 nan 0.000 0.425 290 V N 0.696 120.546 119.914 -0.107 0.000 2.358 290 V HA -0.258 3.826 4.120 -0.059 0.000 0.246 290 V C 1.796 177.870 176.094 -0.032 0.000 1.047 290 V CA 1.882 64.146 62.300 -0.059 0.000 1.035 290 V CB -0.696 31.105 31.823 -0.036 0.000 0.658 290 V HN 0.332 nan 8.190 nan 0.000 0.452 291 D N -0.575 119.819 120.400 -0.011 0.000 2.117 291 D HA -0.206 4.398 4.640 -0.059 0.000 0.197 291 D C 2.186 178.479 176.300 -0.012 0.000 0.987 291 D CA 1.493 55.507 54.000 0.024 0.000 0.829 291 D CB -0.225 40.633 40.800 0.097 0.000 0.961 291 D HN 0.527 nan 8.370 nan 0.000 0.460 292 Q N 0.205 119.974 119.800 -0.053 0.000 2.061 292 Q HA -0.181 4.124 4.340 -0.059 0.000 0.204 292 Q C 2.053 178.014 176.000 -0.065 0.000 0.984 292 Q CA 1.742 57.494 55.803 -0.085 0.000 0.846 292 Q CB -0.122 28.541 28.738 -0.126 0.000 0.902 292 Q HN 0.217 nan 8.270 nan 0.000 0.421 293 A N 1.297 124.082 122.820 -0.060 0.000 1.908 293 A HA -0.199 4.086 4.320 -0.059 0.000 0.218 293 A C 1.653 179.218 177.584 -0.031 0.000 1.181 293 A CA 1.758 53.767 52.037 -0.047 0.000 0.627 293 A CB -0.597 18.375 19.000 -0.047 0.000 0.818 293 A HN 0.489 nan 8.150 nan 0.000 0.445 294 N N -0.457 118.229 118.700 -0.023 0.000 2.449 294 N HA 0.123 4.828 4.740 -0.059 0.000 0.191 294 N C 1.011 176.519 175.510 -0.004 0.000 1.161 294 N CA 0.967 54.010 53.050 -0.012 0.000 0.863 294 N CB 0.034 38.517 38.487 -0.006 0.000 0.980 294 N HN 0.673 nan 8.380 nan 0.000 0.458 295 G N 1.090 109.886 108.800 -0.007 0.000 2.246 295 G HA2 -0.272 3.653 3.960 -0.059 0.000 0.273 295 G HA3 -0.272 3.653 3.960 -0.059 0.000 0.273 295 G C -0.189 174.729 174.900 0.030 0.000 1.055 295 G CA 0.138 45.243 45.100 0.009 0.000 0.851 295 G HN 0.355 nan 8.290 nan 0.000 0.500 296 I N -0.962 119.628 120.570 0.033 0.000 2.608 296 I HA 0.632 4.766 4.170 -0.059 0.000 0.295 296 I C -0.273 175.895 176.117 0.086 0.000 1.049 296 I CA -1.169 60.166 61.300 0.058 0.000 1.063 296 I CB 2.265 40.292 38.000 0.045 0.000 1.248 296 I HN 0.096 nan 8.210 nan 0.000 0.424 297 E N 4.247 124.526 120.200 0.131 0.000 2.191 297 E HA 0.699 5.013 4.350 -0.059 0.000 0.263 297 E C -0.726 175.953 176.600 0.132 0.000 0.881 297 E CA -0.576 55.939 56.400 0.192 0.000 0.757 297 E CB 1.710 31.640 29.700 0.383 0.000 1.147 297 E HN 0.703 nan 8.360 nan 0.000 0.414 298 A N 3.684 126.586 122.820 0.138 0.000 2.466 298 A HA 0.090 4.374 4.320 -0.059 0.000 0.238 298 A C 1.363 178.864 177.584 -0.139 0.000 1.074 298 A CA 0.222 52.268 52.037 0.016 0.000 0.774 298 A CB 0.635 19.619 19.000 -0.026 0.000 1.015 298 A HN 0.857 nan 8.150 nan 0.000 0.498 299 V N 1.023 120.827 119.914 -0.183 0.000 2.324 299 V HA -0.198 3.887 4.120 -0.059 0.000 0.250 299 V C 1.022 176.578 176.094 -0.896 0.000 1.060 299 V CA 2.093 64.136 62.300 -0.429 0.000 1.042 299 V CB -0.394 31.264 31.823 -0.276 0.000 0.650 299 V HN 0.842 nan 8.190 nan 0.000 0.450 300 W N -0.090 121.070 121.300 -0.233 0.000 2.357 300 W HA 0.432 5.060 4.660 -0.054 0.000 0.386 300 W C 0.919 177.383 176.519 -0.093 0.000 0.889 300 W CA -0.125 57.094 57.345 -0.209 0.000 2.425 300 W CB 0.086 29.592 29.460 0.077 0.000 1.244 300 W HN 0.427 nan 8.180 nan 0.000 0.646 301 H N -0.525 118.694 119.070 0.247 0.000 1.452 301 H HA -0.291 4.230 4.556 -0.058 0.000 0.090 301 H C 1.477 176.982 175.328 0.295 0.000 0.731 301 H CA 1.528 57.726 56.048 0.251 0.000 1.901 301 H CB -1.664 28.233 29.762 0.226 0.000 2.257 301 H HN 0.240 nan 8.280 nan 0.000 0.961 302 D N 1.283 121.902 120.400 0.365 0.000 2.309 302 D HA -0.103 4.502 4.640 -0.059 0.000 0.212 302 D C 1.604 178.012 176.300 0.180 0.000 0.968 302 D CA 1.751 55.892 54.000 0.235 0.000 0.882 302 D CB -0.539 40.309 40.800 0.079 0.000 0.918 302 D HN 0.690 nan 8.370 nan 0.000 0.503 303 E N 0.317 120.647 120.200 0.218 0.000 2.150 303 E HA -0.152 4.163 4.350 -0.059 0.000 0.193 303 E C 1.525 178.194 176.600 0.116 0.000 0.985 303 E CA 1.083 57.573 56.400 0.151 0.000 0.814 303 E CB 0.052 29.884 29.700 0.220 0.000 0.752 303 E HN 0.191 nan 8.360 nan 0.000 0.466 304 S N -0.059 115.743 115.700 0.169 0.000 2.368 304 S HA -0.129 4.306 4.470 -0.059 0.000 0.224 304 S C 1.685 176.233 174.600 -0.086 0.000 1.029 304 S CA 0.870 59.111 58.200 0.069 0.000 0.988 304 S CB -0.365 62.832 63.200 -0.006 0.000 0.838 304 S HN 0.459 nan 8.310 nan 0.000 0.462 305 H N 0.513 119.614 119.070 0.052 0.000 2.389 305 H HA 0.022 4.544 4.556 -0.058 0.000 0.299 305 H C 2.250 177.567 175.328 -0.019 0.000 1.081 305 H CA 1.207 57.264 56.048 0.015 0.000 1.345 305 H CB -0.497 29.266 29.762 0.003 0.000 1.393 305 H HN 0.239 nan 8.280 nan 0.000 0.520 306 L N 1.455 122.692 121.223 0.023 0.000 2.042 306 L HA -0.155 4.149 4.340 -0.059 0.000 0.210 306 L C 1.891 178.746 176.870 -0.024 0.000 1.076 306 L CA 1.546 56.325 54.840 -0.101 0.000 0.749 306 L CB -0.561 41.363 42.059 -0.226 0.000 0.893 306 L HN 0.123 nan 8.230 nan 0.000 0.432 307 N N -0.318 118.374 118.700 -0.012 0.000 2.244 307 N HA -0.199 4.506 4.740 -0.059 0.000 0.183 307 N C 1.820 177.292 175.510 -0.063 0.000 1.016 307 N CA 1.150 54.214 53.050 0.023 0.000 0.866 307 N CB -0.023 38.467 38.487 0.005 0.000 0.980 307 N HN 0.274 nan 8.380 nan 0.000 0.430 308 K N 0.746 121.093 120.400 -0.088 0.000 2.097 308 K HA -0.129 4.156 4.320 -0.059 0.000 0.205 308 K C 1.942 178.529 176.600 -0.023 0.000 1.050 308 K CA 0.945 57.167 56.287 -0.109 0.000 0.938 308 K CB -0.633 31.821 32.500 -0.077 0.000 0.718 308 K HN 0.163 nan 8.250 nan 0.000 0.442 309 Y N 0.558 120.826 120.300 -0.053 0.000 2.181 309 Y HA -0.067 4.447 4.550 -0.061 0.000 0.288 309 Y C 1.502 177.400 175.900 -0.004 0.000 1.146 309 Y CA 1.753 59.857 58.100 0.005 0.000 1.164 309 Y CB 0.015 38.443 38.460 -0.053 0.000 0.982 309 Y HN 0.005 nan 8.280 nan 0.000 0.515 310 L N -0.515 120.716 121.223 0.013 0.000 2.395 310 L HA -0.116 4.189 4.340 -0.059 0.000 0.218 310 L C 2.136 178.942 176.870 -0.108 0.000 1.130 310 L CA 0.310 55.086 54.840 -0.106 0.000 0.826 310 L CB -0.397 41.468 42.059 -0.324 0.000 0.941 310 L HN 0.315 nan 8.230 nan 0.000 0.451 311 L N -0.183 120.983 121.223 -0.096 0.000 2.056 311 L HA -0.111 4.194 4.340 -0.059 0.000 0.207 311 L C 2.607 179.305 176.870 -0.287 0.000 1.078 311 L CA 1.687 56.432 54.840 -0.158 0.000 0.749 311 L CB -0.409 41.536 42.059 -0.190 0.000 0.901 311 L HN 0.085 nan 8.230 nan 0.000 0.433 312 R N -0.972 119.318 120.500 -0.350 0.000 2.173 312 R HA 0.129 4.433 4.340 -0.059 0.000 0.208 312 R C 0.061 175.893 176.300 -0.781 0.000 1.035 312 R CA 0.503 56.289 56.100 -0.523 0.000 1.004 312 R CB -0.724 29.261 30.300 -0.525 0.000 0.917 312 R HN 0.495 nan 8.270 nan 0.000 0.462 313 H N 0.424 119.192 119.070 -0.504 0.000 2.736 313 H HA 0.304 4.824 4.556 -0.060 0.000 0.271 313 H C -0.557 174.549 175.328 -0.370 0.000 1.184 313 H CA -0.430 55.329 56.048 -0.482 0.000 1.378 313 H CB 0.874 30.184 29.762 -0.752 0.000 1.428 313 H HN -0.252 nan 8.280 nan 0.000 0.500 314 K N 4.203 124.406 120.400 -0.327 0.000 2.350 314 K HA 0.131 4.415 4.320 -0.059 0.000 0.279 314 K C -2.298 174.254 176.600 -0.079 0.000 1.027 314 K CA -1.655 54.365 56.287 -0.446 0.000 0.969 314 K CB 0.560 32.330 32.500 -1.218 0.000 0.954 314 K HN 0.386 nan 8.250 nan 0.000 0.474 315 P HA -0.011 nan 4.420 nan 0.000 0.272 315 P C 0.403 177.961 177.300 0.429 0.000 1.223 315 P CA -0.130 63.116 63.100 0.244 0.000 0.784 315 P CB 0.721 32.534 31.700 0.188 0.000 0.923 316 T N -1.437 113.299 114.554 0.303 0.000 3.081 316 T HA 0.142 4.457 4.350 -0.059 0.000 0.255 316 T C 0.558 175.386 174.700 0.213 0.000 1.113 316 T CA 0.568 62.837 62.100 0.281 0.000 1.082 316 T CB -0.002 68.995 68.868 0.216 0.000 0.939 316 T HN 0.349 nan 8.240 nan 0.000 0.506 317 K N 0.271 120.789 120.400 0.196 0.000 2.508 317 K HA 0.692 4.977 4.320 -0.059 0.000 0.260 317 K C -1.844 174.817 176.600 0.101 0.000 0.949 317 K CA -0.926 55.409 56.287 0.079 0.000 0.834 317 K CB 3.193 35.654 32.500 -0.063 0.000 1.365 317 K HN -0.122 nan 8.250 nan 0.000 0.437 318 V N 2.955 122.863 119.914 -0.009 0.000 2.487 318 V HA 0.374 4.459 4.120 -0.059 0.000 0.298 318 V C -0.463 175.488 176.094 -0.238 0.000 1.028 318 V CA -0.948 61.334 62.300 -0.030 0.000 0.860 318 V CB 1.536 33.333 31.823 -0.044 0.000 0.991 318 V HN 0.556 nan 8.190 nan 0.000 0.427 319 L N 4.040 125.083 121.223 -0.300 0.000 2.326 319 L HA 0.451 4.755 4.340 -0.059 0.000 0.278 319 L C 1.020 177.643 176.870 -0.412 0.000 1.092 319 L CA -0.042 54.480 54.840 -0.529 0.000 0.810 319 L CB 1.552 43.133 42.059 -0.797 0.000 1.153 319 L HN 0.857 nan 8.230 nan 0.000 0.439 320 S N 2.739 118.113 115.700 -0.544 0.000 2.617 320 S HA 0.244 4.679 4.470 -0.059 0.000 0.259 320 S C -1.978 172.399 174.600 -0.373 0.000 1.301 320 S CA -1.020 56.682 58.200 -0.829 0.000 0.984 320 S CB 0.559 62.609 63.200 -1.916 0.000 0.954 320 S HN 0.456 nan 8.310 nan 0.000 0.572 321 P HA 0.123 nan 4.420 nan 0.000 0.245 321 P C 0.664 177.946 177.300 -0.030 0.000 1.212 321 P CA 0.405 63.488 63.100 -0.029 0.000 0.774 321 P CB -0.160 31.600 31.700 0.101 0.000 0.999 322 E N -0.975 119.084 120.200 -0.236 0.000 2.187 322 E HA -0.225 4.090 4.350 -0.059 0.000 0.199 322 E C 0.874 177.326 176.600 -0.247 0.000 1.004 322 E CA 1.336 57.549 56.400 -0.311 0.000 0.813 322 E CB -0.568 28.901 29.700 -0.384 0.000 0.736 322 E HN 0.456 nan 8.360 nan 0.000 0.468 323 Y N -0.829 119.467 120.300 -0.007 0.000 2.511 323 Y HA 0.187 4.700 4.550 -0.062 0.000 0.279 323 Y C 0.314 176.449 175.900 0.392 0.000 1.157 323 Y CA 0.040 58.238 58.100 0.164 0.000 1.300 323 Y CB 0.714 39.105 38.460 -0.115 0.000 1.052 323 Y HN -0.049 nan 8.280 nan 0.000 0.529 324 L N 0.135 121.572 121.223 0.356 0.000 2.617 324 L HA 0.266 4.570 4.340 -0.059 0.000 0.259 324 L C -1.622 175.378 176.870 0.217 0.000 0.995 324 L CA -0.793 54.213 54.840 0.277 0.000 0.899 324 L CB 0.826 43.052 42.059 0.277 0.000 1.181 324 L HN 0.135 nan 8.230 nan 0.000 0.437 325 W N 3.885 125.109 121.300 -0.127 0.000 2.950 325 W HA 0.460 5.074 4.660 -0.077 0.000 0.340 325 W C -1.320 175.103 176.519 -0.160 0.000 1.139 325 W CA -0.563 56.696 57.345 -0.143 0.000 1.188 325 W CB 2.394 31.736 29.460 -0.197 0.000 1.426 325 W HN 0.435 nan 8.180 nan 0.000 0.531 326 D N 3.310 123.209 120.400 -0.835 0.000 2.454 326 D HA 0.091 4.696 4.640 -0.059 0.000 0.247 326 D C 0.549 176.560 176.300 -0.482 0.000 1.129 326 D CA -0.059 53.639 54.000 -0.503 0.000 0.877 326 D CB 1.780 42.328 40.800 -0.420 0.000 1.082 326 D HN 0.519 nan 8.370 nan 0.000 0.537 327 Q N 2.448 122.184 119.800 -0.106 0.000 2.123 327 Q HA -0.099 4.205 4.340 -0.059 0.000 0.199 327 Q C 1.365 177.398 176.000 0.055 0.000 0.966 327 Q CA 0.989 56.865 55.803 0.122 0.000 0.845 327 Q CB 0.419 29.268 28.738 0.185 0.000 0.907 327 Q HN 0.560 nan 8.270 nan 0.000 0.439 328 Q N 0.095 119.892 119.800 -0.005 0.000 2.124 328 Q HA -0.147 4.157 4.340 -0.059 0.000 0.202 328 Q C 2.146 178.135 176.000 -0.019 0.000 0.977 328 Q CA 0.945 56.752 55.803 0.006 0.000 0.850 328 Q CB 0.024 28.759 28.738 -0.004 0.000 0.901 328 Q HN 0.441 nan 8.270 nan 0.000 0.429 329 L N -0.110 121.060 121.223 -0.088 0.000 2.095 329 L HA -0.064 4.240 4.340 -0.059 0.000 0.204 329 L C 1.609 178.428 176.870 -0.086 0.000 1.080 329 L CA 1.081 55.858 54.840 -0.105 0.000 0.759 329 L CB 0.168 42.121 42.059 -0.176 0.000 0.914 329 L HN 0.232 nan 8.230 nan 0.000 0.439 330 L N -1.729 119.428 121.223 -0.110 0.000 2.966 330 L HA 0.330 4.634 4.340 -0.059 0.000 0.262 330 L C 1.077 178.133 176.870 0.309 0.000 1.165 330 L CA 0.287 55.120 54.840 -0.012 0.000 0.978 330 L CB 0.608 42.425 42.059 -0.404 0.000 1.337 330 L HN 0.359 nan 8.230 nan 0.000 0.563 331 G N 0.717 109.700 108.800 0.305 0.000 2.547 331 G HA2 -0.339 3.586 3.960 -0.059 0.000 0.271 331 G HA3 -0.339 3.586 3.960 -0.059 0.000 0.271 331 G C -1.030 174.207 174.900 0.562 0.000 1.209 331 G CA 0.160 45.486 45.100 0.377 0.000 0.959 331 G HN 0.194 nan 8.290 nan 0.000 0.563 332 W N 2.741 124.173 121.300 0.219 0.000 2.387 332 W HA 0.583 5.204 4.660 -0.064 0.000 0.285 332 W C -2.260 174.272 176.519 0.021 0.000 1.011 332 W CA -2.252 55.131 57.345 0.063 0.000 1.576 332 W CB -0.211 29.264 29.460 0.024 0.000 1.540 332 W HN 0.560 nan 8.180 nan 0.000 0.383 333 P HA 0.240 nan 4.420 nan 0.000 0.272 333 P C 0.860 178.279 177.300 0.198 0.000 1.240 333 P CA 0.265 63.512 63.100 0.246 0.000 0.791 333 P CB 0.853 32.703 31.700 0.250 0.000 0.978 334 A N 1.119 124.012 122.820 0.120 0.000 1.972 334 A HA -0.145 4.139 4.320 -0.059 0.000 0.219 334 A C 2.001 179.609 177.584 0.041 0.000 1.169 334 A CA 1.747 53.819 52.037 0.059 0.000 0.635 334 A CB -1.343 17.673 19.000 0.026 0.000 0.810 334 A HN 0.442 nan 8.150 nan 0.000 0.446 335 V N -0.248 119.693 119.914 0.044 0.000 3.078 335 V HA 0.089 4.174 4.120 -0.059 0.000 0.265 335 V C 0.480 176.581 176.094 0.011 0.000 1.122 335 V CA 0.761 63.046 62.300 -0.026 0.000 1.141 335 V CB -0.496 31.316 31.823 -0.019 0.000 0.735 335 V HN 0.419 nan 8.190 nan 0.000 0.498 336 L N 0.894 122.135 121.223 0.030 0.000 2.264 336 L HA 0.450 4.755 4.340 -0.059 0.000 0.287 336 L C 1.334 178.314 176.870 0.182 0.000 1.039 336 L CA -0.236 54.600 54.840 -0.007 0.000 0.829 336 L CB 1.115 42.930 42.059 -0.405 0.000 1.211 336 L HN 0.102 nan 8.230 nan 0.000 0.427 337 R N 1.496 122.084 120.500 0.147 0.000 2.153 337 R HA 0.096 4.401 4.340 -0.059 0.000 0.218 337 R C -0.026 176.418 176.300 0.240 0.000 1.072 337 R CA 0.780 56.983 56.100 0.171 0.000 0.990 337 R CB 0.258 30.601 30.300 0.073 0.000 0.889 337 R HN 0.494 nan 8.270 nan 0.000 0.452 338 K N 0.699 121.161 120.400 0.105 0.000 2.464 338 K HA 0.386 4.671 4.320 -0.059 0.000 0.253 338 K C -1.185 175.238 176.600 -0.295 0.000 0.933 338 K CA -0.563 55.732 56.287 0.014 0.000 0.801 338 K CB 2.549 35.034 32.500 -0.025 0.000 1.271 338 K HN -0.107 nan 8.250 nan 0.000 0.430 339 L N 3.894 124.825 121.223 -0.486 0.000 2.277 339 L HA 0.430 4.735 4.340 -0.059 0.000 0.284 339 L C 0.972 177.655 176.870 -0.311 0.000 1.028 339 L CA -0.413 54.070 54.840 -0.595 0.000 0.835 339 L CB 0.978 42.498 42.059 -0.900 0.000 1.215 339 L HN 0.536 nan 8.230 nan 0.000 0.425 340 R N 2.222 122.579 120.500 -0.238 0.000 2.156 340 R HA 0.183 4.488 4.340 -0.059 0.000 0.207 340 R C -0.416 175.925 176.300 0.067 0.000 1.040 340 R CA 0.636 56.659 56.100 -0.127 0.000 1.013 340 R CB 0.538 30.677 30.300 -0.268 0.000 0.931 340 R HN 0.319 nan 8.270 nan 0.000 0.465 341 F N 1.459 121.323 119.950 -0.142 0.000 2.689 341 F HA 0.281 4.772 4.527 -0.060 0.000 0.332 341 F C -1.088 174.641 175.800 -0.119 0.000 1.209 341 F CA -0.974 56.894 58.000 -0.221 0.000 1.028 341 F CB 1.552 40.432 39.000 -0.200 0.000 1.291 341 F HN -0.109 nan 8.300 nan 0.000 0.500 342 T N 2.360 116.684 114.554 -0.383 0.000 2.906 342 T HA 0.883 5.198 4.350 -0.059 0.000 0.295 342 T C -0.264 174.213 174.700 -0.372 0.000 1.075 342 T CA -0.743 61.194 62.100 -0.271 0.000 1.005 342 T CB 1.635 70.441 68.868 -0.103 0.000 1.136 342 T HN 0.927 nan 8.240 nan 0.000 0.498 343 A N 1.498 124.147 122.820 -0.285 0.000 2.498 343 A HA 0.555 4.839 4.320 -0.059 0.000 0.239 343 A C 0.302 177.797 177.584 -0.150 0.000 1.068 343 A CA -0.531 51.356 52.037 -0.250 0.000 0.766 343 A CB -0.133 18.741 19.000 -0.211 0.000 1.003 343 A HN 0.876 nan 8.150 nan 0.000 0.497 344 V N 5.398 125.239 119.914 -0.121 0.000 2.432 344 V HA 0.310 4.395 4.120 -0.059 0.000 0.275 344 V C -1.254 174.858 176.094 0.029 0.000 1.043 344 V CA -0.814 61.489 62.300 0.006 0.000 0.925 344 V CB 0.726 32.632 31.823 0.137 0.000 0.985 344 V HN 0.991 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 63.120 63.100 0.033 0.000 0.800 345 P CB 0.000 31.715 31.700 0.026 0.000 0.726