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 2xti_1_A DATA FIRST_RESID 112 DATA SEQUENCE TGVKIRDLVK HRNERVCIKG WIHRMRRQGK SLMFFILRDG TGFLQVLLMD DATA SEQUENCE KLCQTYDALT VNTECTVEIY GAIKEVXXXX EAPNGHELIA DFWKIIGNAP DATA SEQUENCE PGGIDNVLNE EASVDKMLDN RHLVIRGENA AALLRLRAAA TRAMREHFYN DATA SEQUENCE AGYVEVAPPT LVQTQVEGGS TLFNLDYFGE QSFLTQSSQL YLETCIPTLG DATA SEQUENCE DVFCIAQSYR AEKSRTRRHL AEYAHVEAEC PFITLDDLME KIEELVCDTV DATA SEQUENCE DRLLADEEAK KLLEHINPKF QPPERPFLRM EYKDAIKWLQ EHNVENEFGN DATA SEQUENCE TFTYGEDIAE AAERFMTDTI NKPILLNRFP SEIKAFYMQR DAKDNTLTES DATA SEQUENCE VDLLMPGVGE IVGGSMRIWK FDELSKAFKN VEIDPKPYYW YLDQRLYGTC DATA SEQUENCE PHGGYGLGLE RFICWLTNTN HIRDVCLYPR FVGRCVP 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 112 T HA 0.000 nan 4.350 nan 0.000 0.228 112 T C 0.000 174.651 174.700 -0.082 0.000 1.109 112 T CA 0.000 62.068 62.100 -0.054 0.000 1.349 112 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 113 G N 2.040 110.791 108.800 -0.082 0.000 4.101 113 G HA2 0.541 4.500 3.960 -0.002 0.000 0.262 113 G HA3 0.541 4.500 3.960 -0.002 0.000 0.262 113 G C -0.758 174.093 174.900 -0.081 0.000 1.181 113 G CA -0.270 44.784 45.100 -0.077 0.000 0.640 113 G HN 0.335 nan 8.290 nan 0.000 0.467 114 V N 0.633 120.476 119.914 -0.119 0.000 2.732 114 V HA 0.621 4.740 4.120 -0.002 0.000 0.310 114 V C -0.314 175.725 176.094 -0.092 0.000 1.053 114 V CA -1.176 61.048 62.300 -0.128 0.000 0.957 114 V CB 2.097 33.771 31.823 -0.249 0.000 1.018 114 V HN 0.255 nan 8.190 nan 0.000 0.452 115 K N 1.857 122.222 120.400 -0.058 0.000 2.118 115 K HA 0.566 4.885 4.320 -0.002 0.000 0.254 115 K C 0.973 177.560 176.600 -0.023 0.000 0.961 115 K CA -0.736 55.530 56.287 -0.036 0.000 0.876 115 K CB 2.329 34.818 32.500 -0.020 0.000 1.077 115 K HN 0.483 nan 8.250 nan 0.000 0.440 116 I N 1.367 121.923 120.570 -0.024 0.000 2.248 116 I HA -0.329 3.840 4.170 -0.002 0.000 0.248 116 I C 2.491 178.633 176.117 0.041 0.000 1.107 116 I CA 1.421 62.721 61.300 -0.001 0.000 1.373 116 I CB -0.187 37.797 38.000 -0.026 0.000 1.055 116 I HN 0.589 nan 8.210 nan 0.000 0.418 117 R N 0.800 121.312 120.500 0.021 0.000 2.193 117 R HA -0.186 4.153 4.340 -0.002 0.000 0.229 117 R C 0.813 177.154 176.300 0.068 0.000 1.110 117 R CA 1.773 57.896 56.100 0.038 0.000 0.988 117 R CB -0.221 30.088 30.300 0.014 0.000 0.871 117 R HN 0.342 nan 8.270 nan 0.000 0.458 118 D N 0.335 120.781 120.400 0.075 0.000 2.369 118 D HA 0.071 4.710 4.640 -0.002 0.000 0.211 118 D C 1.711 178.137 176.300 0.210 0.000 1.077 118 D CA 0.040 54.112 54.000 0.119 0.000 0.842 118 D CB 0.341 41.199 40.800 0.096 0.000 0.947 118 D HN 0.251 nan 8.370 nan 0.000 0.509 119 L N 0.382 121.715 121.223 0.185 0.000 2.191 119 L HA -0.123 4.216 4.340 -0.002 0.000 0.212 119 L C 2.324 179.393 176.870 0.330 0.000 1.103 119 L CA 0.333 55.307 54.840 0.223 0.000 0.769 119 L CB -0.561 41.536 42.059 0.063 0.000 0.908 119 L HN -0.077 nan 8.230 nan 0.000 0.438 120 V N 0.591 120.693 119.914 0.313 0.000 2.285 120 V HA -0.415 3.704 4.120 -0.002 0.000 0.260 120 V C 2.370 178.539 176.094 0.126 0.000 1.089 120 V CA 2.464 64.878 62.300 0.191 0.000 1.082 120 V CB -0.766 31.111 31.823 0.090 0.000 0.681 120 V HN 0.514 nan 8.190 nan 0.000 0.452 121 K N -1.355 119.095 120.400 0.083 0.000 2.305 121 K HA 0.017 4.336 4.320 -0.002 0.000 0.199 121 K C 1.152 177.576 176.600 -0.292 0.000 1.047 121 K CA 0.725 56.927 56.287 -0.141 0.000 0.976 121 K CB -0.033 32.295 32.500 -0.287 0.000 0.765 121 K HN 0.673 nan 8.250 nan 0.000 0.474 122 H N -0.009 119.088 119.070 0.045 0.000 2.490 122 H HA 0.247 4.802 4.556 -0.002 0.000 0.285 122 H C -0.647 174.693 175.328 0.020 0.000 1.127 122 H CA -0.487 55.575 56.048 0.024 0.000 0.993 122 H CB 0.210 29.977 29.762 0.007 0.000 1.653 122 H HN -0.109 nan 8.280 nan 0.000 0.557 123 R N 0.481 121.041 120.500 0.100 0.000 2.539 123 R HA 0.115 4.454 4.340 -0.002 0.000 0.275 123 R C 0.292 176.628 176.300 0.060 0.000 1.077 123 R CA -0.048 56.104 56.100 0.087 0.000 1.097 123 R CB 0.172 30.541 30.300 0.116 0.000 1.018 123 R HN 0.515 nan 8.270 nan 0.000 0.483 124 N N -0.153 118.577 118.700 0.051 0.000 2.753 124 N HA -0.225 4.514 4.740 -0.002 0.000 0.251 124 N C -1.224 174.313 175.510 0.045 0.000 1.097 124 N CA 1.077 54.152 53.050 0.041 0.000 0.786 124 N CB -0.574 37.934 38.487 0.035 0.000 1.137 124 N HN 0.613 nan 8.380 nan 0.000 0.566 125 E N 0.148 120.383 120.200 0.058 0.000 2.343 125 E HA 0.354 4.703 4.350 -0.002 0.000 0.270 125 E C -0.457 176.180 176.600 0.061 0.000 0.895 125 E CA -0.895 55.547 56.400 0.069 0.000 0.767 125 E CB 2.250 32.014 29.700 0.105 0.000 1.248 125 E HN 0.122 nan 8.360 nan 0.000 0.440 126 R N 1.407 121.943 120.500 0.060 0.000 2.441 126 R HA 0.466 4.805 4.340 -0.002 0.000 0.284 126 R C -1.061 175.263 176.300 0.040 0.000 1.070 126 R CA -0.184 55.952 56.100 0.059 0.000 1.047 126 R CB 0.726 31.073 30.300 0.078 0.000 1.016 126 R HN 0.296 nan 8.270 nan 0.000 0.477 127 V N 3.026 122.950 119.914 0.016 0.000 3.087 127 V HA 0.309 4.428 4.120 -0.002 0.000 0.306 127 V C -0.952 175.067 176.094 -0.125 0.000 1.187 127 V CA -1.113 61.150 62.300 -0.061 0.000 0.999 127 V CB 1.853 33.617 31.823 -0.099 0.000 1.049 127 V HN 0.963 nan 8.190 nan 0.000 0.431 128 C N 5.046 124.191 119.300 -0.259 0.000 2.351 128 C HA 0.859 5.318 4.460 -0.002 0.000 0.326 128 C C -0.623 174.183 174.990 -0.306 0.000 1.272 128 C CA -0.194 58.520 59.018 -0.507 0.000 1.650 128 C CB -0.874 26.322 27.740 -0.908 0.000 2.257 128 C HN 0.767 nan 8.230 nan 0.000 0.505 129 I N 5.093 125.518 120.570 -0.243 0.000 2.722 129 I HA 0.482 4.651 4.170 -0.002 0.000 0.295 129 I C -0.647 175.402 176.117 -0.114 0.000 1.161 129 I CA -0.644 60.568 61.300 -0.146 0.000 1.032 129 I CB 2.168 40.108 38.000 -0.100 0.000 1.244 129 I HN 0.592 nan 8.210 nan 0.000 0.421 130 K N 2.655 122.996 120.400 -0.098 0.000 2.328 130 K HA 0.906 5.225 4.320 -0.002 0.000 0.246 130 K C -0.313 176.226 176.600 -0.101 0.000 0.955 130 K CA -0.741 55.480 56.287 -0.110 0.000 0.817 130 K CB 2.873 35.299 32.500 -0.123 0.000 1.208 130 K HN 0.904 nan 8.250 nan 0.000 0.432 131 G N 0.452 109.145 108.800 -0.179 0.000 2.323 131 G HA2 0.162 4.121 3.960 -0.002 0.000 0.291 131 G HA3 0.162 4.121 3.960 -0.002 0.000 0.291 131 G C -1.960 172.811 174.900 -0.216 0.000 1.278 131 G CA -0.937 44.107 45.100 -0.093 0.000 0.860 131 G HN 0.407 nan 8.290 nan 0.000 0.504 132 W N 0.520 121.784 121.300 -0.061 0.000 2.469 132 W HA 0.435 5.094 4.660 -0.001 0.000 0.320 132 W C -0.054 176.429 176.519 -0.060 0.000 1.086 132 W CA -0.749 56.566 57.345 -0.050 0.000 1.211 132 W CB 1.516 30.969 29.460 -0.012 0.000 1.298 132 W HN 0.161 nan 8.180 nan 0.000 0.525 133 I N 3.688 124.272 120.570 0.023 0.000 2.460 133 I HA -0.124 4.045 4.170 -0.002 0.000 0.297 133 I C 1.263 177.440 176.117 0.101 0.000 1.139 133 I CA 0.579 61.829 61.300 -0.083 0.000 1.340 133 I CB -0.663 37.140 38.000 -0.328 0.000 1.444 133 I HN 0.573 nan 8.210 nan 0.000 0.557 134 H N 7.359 126.491 119.070 0.103 0.000 2.307 134 H HA 0.131 4.686 4.556 -0.002 0.000 0.303 134 H C 0.532 175.920 175.328 0.100 0.000 1.073 134 H CA 1.622 57.758 56.048 0.148 0.000 1.338 134 H CB 0.490 30.421 29.762 0.281 0.000 1.389 134 H HN 0.499 nan 8.280 nan 0.000 0.503 135 R N -0.408 120.185 120.500 0.154 0.000 2.771 135 R HA 0.459 4.798 4.340 -0.002 0.000 0.274 135 R C -1.188 175.195 176.300 0.139 0.000 0.987 135 R CA -0.672 55.472 56.100 0.073 0.000 0.908 135 R CB 2.522 32.870 30.300 0.079 0.000 1.213 135 R HN 0.324 nan 8.270 nan 0.000 0.468 136 M N -0.062 119.614 119.600 0.127 0.000 2.622 136 M HA 0.663 5.142 4.480 -0.002 0.000 0.276 136 M C -1.545 174.845 176.300 0.150 0.000 1.265 136 M CA -1.039 54.392 55.300 0.218 0.000 0.850 136 M CB 3.081 35.853 32.600 0.287 0.000 1.720 136 M HN 0.650 nan 8.290 nan 0.000 0.465 137 R N 0.317 120.920 120.500 0.173 0.000 2.643 137 R HA 0.762 5.101 4.340 -0.002 0.000 0.269 137 R C -1.853 174.530 176.300 0.138 0.000 1.037 137 R CA -1.067 55.108 56.100 0.124 0.000 0.894 137 R CB 1.890 32.240 30.300 0.083 0.000 1.238 137 R HN 0.959 nan 8.270 nan 0.000 0.459 138 R N 1.835 122.393 120.500 0.097 0.000 2.532 138 R HA 0.283 4.623 4.340 -0.002 0.000 0.295 138 R C -0.921 175.425 176.300 0.077 0.000 0.968 138 R CA -1.066 55.080 56.100 0.076 0.000 0.916 138 R CB 1.614 31.945 30.300 0.051 0.000 1.124 138 R HN 0.806 nan 8.270 nan 0.000 0.463 139 Q N 1.390 121.238 119.800 0.080 0.000 2.771 139 Q HA 0.490 4.829 4.340 -0.002 0.000 0.247 139 Q C -0.409 175.618 176.000 0.044 0.000 0.986 139 Q CA -0.720 55.123 55.803 0.067 0.000 0.713 139 Q CB 1.574 30.365 28.738 0.088 0.000 1.241 139 Q HN 0.967 nan 8.270 nan 0.000 0.488 140 G N 1.583 110.401 108.800 0.031 0.000 2.619 140 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.686 140 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.686 140 G C -0.378 174.531 174.900 0.014 0.000 1.256 140 G CA -0.481 44.631 45.100 0.021 0.000 0.826 140 G HN 0.462 nan 8.290 nan 0.000 0.619 141 K N -0.680 119.728 120.400 0.013 0.000 2.555 141 K HA 0.239 4.558 4.320 -0.002 0.000 0.193 141 K C 1.860 178.464 176.600 0.008 0.000 1.032 141 K CA 1.123 57.419 56.287 0.014 0.000 1.004 141 K CB -0.116 32.393 32.500 0.016 0.000 0.804 141 K HN 0.309 nan 8.250 nan 0.000 0.496 142 S N 0.058 115.757 115.700 -0.003 0.000 2.603 142 S HA 0.189 4.658 4.470 -0.002 0.000 0.232 142 S C -0.981 173.589 174.600 -0.050 0.000 1.016 142 S CA -0.442 57.748 58.200 -0.016 0.000 0.976 142 S CB 0.464 63.659 63.200 -0.009 0.000 0.921 142 S HN 0.096 nan 8.310 nan 0.000 0.516 143 L N 1.688 122.875 121.223 -0.060 0.000 2.505 143 L HA 0.701 5.040 4.340 -0.002 0.000 0.266 143 L C -1.152 175.628 176.870 -0.149 0.000 0.954 143 L CA -0.185 54.579 54.840 -0.127 0.000 0.852 143 L CB 1.716 43.738 42.059 -0.061 0.000 1.282 143 L HN 0.161 nan 8.230 nan 0.000 0.403 144 M N 3.886 123.288 119.600 -0.329 0.000 2.550 144 M HA 0.654 5.133 4.480 -0.002 0.000 0.292 144 M C -1.925 174.013 176.300 -0.603 0.000 1.221 144 M CA -0.346 54.763 55.300 -0.318 0.000 0.873 144 M CB 2.278 34.681 32.600 -0.328 0.000 1.727 144 M HN 0.502 nan 8.290 nan 0.000 0.459 145 F N 2.630 122.429 119.950 -0.252 0.000 2.539 145 F HA 0.592 5.118 4.527 -0.002 0.000 0.318 145 F C -1.107 174.631 175.800 -0.103 0.000 1.135 145 F CA -0.449 57.420 58.000 -0.218 0.000 0.915 145 F CB 1.528 40.483 39.000 -0.075 0.000 1.176 145 F HN 0.289 nan 8.300 nan 0.000 0.440 146 F N 3.704 123.681 119.950 0.045 0.000 2.432 146 F HA 0.525 5.051 4.527 -0.001 0.000 0.329 146 F C -0.015 175.842 175.800 0.095 0.000 1.076 146 F CA -1.656 56.358 58.000 0.024 0.000 1.018 146 F CB 1.109 40.061 39.000 -0.080 0.000 1.201 146 F HN 0.076 nan 8.300 nan 0.000 0.489 147 I N 4.165 124.931 120.570 0.326 0.000 2.330 147 I HA 0.221 4.390 4.170 -0.002 0.000 0.286 147 I C -0.519 175.764 176.117 0.275 0.000 1.025 147 I CA -0.657 60.814 61.300 0.285 0.000 1.197 147 I CB 0.859 39.029 38.000 0.284 0.000 1.358 147 I HN 0.333 nan 8.210 nan 0.000 0.467 148 L N 8.706 130.060 121.223 0.217 0.000 2.334 148 L HA 0.547 4.886 4.340 -0.002 0.000 0.277 148 L C 0.181 177.099 176.870 0.079 0.000 1.075 148 L CA -0.056 54.862 54.840 0.131 0.000 0.804 148 L CB 0.697 42.809 42.059 0.088 0.000 1.174 148 L HN 0.697 nan 8.230 nan 0.000 0.438 149 R N 1.291 121.805 120.500 0.023 0.000 2.807 149 R HA 0.686 5.025 4.340 -0.002 0.000 0.276 149 R C -1.013 175.255 176.300 -0.053 0.000 0.979 149 R CA -0.582 55.378 56.100 -0.233 0.000 0.928 149 R CB 1.466 31.441 30.300 -0.542 0.000 1.191 149 R HN 0.570 nan 8.270 nan 0.000 0.471 150 D N 0.265 120.582 120.400 -0.138 0.000 2.539 150 D HA 0.176 4.815 4.640 -0.002 0.000 0.232 150 D C 0.974 177.229 176.300 -0.075 0.000 1.256 150 D CA 0.141 54.148 54.000 0.012 0.000 0.810 150 D CB 0.855 41.665 40.800 0.016 0.000 1.090 150 D HN 0.873 nan 8.370 nan 0.000 0.519 151 G N 0.660 109.329 108.800 -0.218 0.000 2.258 151 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.233 151 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.233 151 G C 1.122 175.918 174.900 -0.174 0.000 1.006 151 G CA 0.654 45.633 45.100 -0.201 0.000 0.620 151 G HN 0.782 nan 8.290 nan 0.000 0.511 152 T N -1.159 113.302 114.554 -0.155 0.000 3.163 152 T HA 0.593 4.942 4.350 -0.002 0.000 0.252 152 T C 1.395 176.020 174.700 -0.126 0.000 1.056 152 T CA 1.330 63.367 62.100 -0.105 0.000 0.947 152 T CB 0.570 69.405 68.868 -0.055 0.000 1.016 152 T HN 2.351 nan 8.240 nan 0.000 0.554 153 G N 0.613 109.248 108.800 -0.275 0.000 2.250 153 G HA2 0.304 4.263 3.960 -0.002 0.000 0.252 153 G HA3 0.304 4.263 3.960 -0.002 0.000 0.252 153 G C -1.742 172.792 174.900 -0.611 0.000 1.325 153 G CA -1.042 43.902 45.100 -0.260 0.000 1.091 153 G HN 0.269 nan 8.290 nan 0.000 0.476 154 F N -0.506 119.424 119.950 -0.034 0.000 2.588 154 F HA 0.829 5.355 4.527 -0.002 0.000 0.310 154 F C -0.269 175.550 175.800 0.032 0.000 1.082 154 F CA -0.812 57.172 58.000 -0.025 0.000 0.929 154 F CB 2.386 41.341 39.000 -0.074 0.000 1.254 154 F HN 0.569 nan 8.300 nan 0.000 0.455 155 L N 2.474 123.824 121.223 0.211 0.000 2.493 155 L HA 0.447 4.786 4.340 -0.002 0.000 0.265 155 L C -1.089 175.885 176.870 0.173 0.000 0.954 155 L CA -0.368 54.572 54.840 0.167 0.000 0.844 155 L CB 2.107 44.223 42.059 0.095 0.000 1.302 155 L HN 0.696 nan 8.230 nan 0.000 0.405 156 Q N 3.337 123.238 119.800 0.168 0.000 2.279 156 Q HA 0.641 4.980 4.340 -0.002 0.000 0.256 156 Q C -1.603 174.478 176.000 0.135 0.000 0.937 156 Q CA -0.553 55.355 55.803 0.175 0.000 0.933 156 Q CB 1.275 30.118 28.738 0.174 0.000 1.189 156 Q HN 0.639 nan 8.270 nan 0.000 0.417 157 V N 5.449 125.437 119.914 0.124 0.000 2.409 157 V HA 0.316 4.435 4.120 -0.002 0.000 0.291 157 V C -0.598 175.389 176.094 -0.178 0.000 1.020 157 V CA -0.926 61.360 62.300 -0.023 0.000 0.848 157 V CB 1.311 33.109 31.823 -0.041 0.000 0.990 157 V HN 0.708 nan 8.190 nan 0.000 0.430 158 L N 6.744 127.818 121.223 -0.249 0.000 2.292 158 L HA 0.689 5.029 4.340 -0.002 0.000 0.284 158 L C -0.864 175.702 176.870 -0.507 0.000 1.065 158 L CA 0.152 54.675 54.840 -0.529 0.000 0.806 158 L CB 1.061 42.910 42.059 -0.351 0.000 1.175 158 L HN 0.523 nan 8.230 nan 0.000 0.431 159 L N 6.190 127.025 121.223 -0.647 0.000 2.362 159 L HA 0.642 4.981 4.340 -0.002 0.000 0.275 159 L C -0.356 176.298 176.870 -0.359 0.000 0.998 159 L CA -0.076 54.471 54.840 -0.489 0.000 0.820 159 L CB 1.884 43.537 42.059 -0.677 0.000 1.270 159 L HN 0.614 nan 8.230 nan 0.000 0.415 160 M N 1.644 121.126 119.600 -0.197 0.000 2.518 160 M HA 0.425 4.904 4.480 -0.002 0.000 0.300 160 M C -0.544 175.727 176.300 -0.047 0.000 1.175 160 M CA -0.627 54.595 55.300 -0.131 0.000 0.890 160 M CB 2.198 34.731 32.600 -0.113 0.000 1.710 160 M HN 0.739 nan 8.290 nan 0.000 0.453 161 D N 1.180 121.560 120.400 -0.033 0.000 3.845 161 D HA -0.300 4.339 4.640 -0.002 0.000 0.144 161 D C 0.975 177.291 176.300 0.027 0.000 0.889 161 D CA 1.946 55.946 54.000 -0.001 0.000 1.096 161 D CB -0.745 40.057 40.800 0.002 0.000 0.515 161 D HN 0.872 nan 8.370 nan 0.000 0.525 162 K N 1.590 122.015 120.400 0.041 0.000 2.173 162 K HA -0.170 4.149 4.320 -0.002 0.000 0.207 162 K C 2.387 179.044 176.600 0.095 0.000 1.046 162 K CA 2.042 58.364 56.287 0.059 0.000 0.929 162 K CB -0.485 32.049 32.500 0.057 0.000 0.720 162 K HN 0.475 nan 8.250 nan 0.000 0.453 163 L N 0.637 121.938 121.223 0.130 0.000 2.291 163 L HA -0.108 4.231 4.340 -0.002 0.000 0.214 163 L C 2.093 179.149 176.870 0.309 0.000 1.120 163 L CA 0.449 55.451 54.840 0.269 0.000 0.799 163 L CB -0.200 42.031 42.059 0.286 0.000 0.925 163 L HN 0.343 nan 8.230 nan 0.000 0.446 164 C N -0.641 118.740 119.300 0.135 0.000 2.626 164 C HA 0.049 4.508 4.460 -0.002 0.000 0.266 164 C C 2.055 177.107 174.990 0.104 0.000 1.317 164 C CA 0.056 59.134 59.018 0.100 0.000 1.716 164 C CB -0.869 26.875 27.740 0.006 0.000 1.819 164 C HN 0.536 nan 8.230 nan 0.000 0.578 165 Q N -0.076 119.785 119.800 0.101 0.000 2.164 165 Q HA 0.054 4.393 4.340 -0.002 0.000 0.226 165 Q C 0.968 177.005 176.000 0.061 0.000 0.813 165 Q CA -0.007 55.836 55.803 0.066 0.000 0.978 165 Q CB 0.638 29.405 28.738 0.048 0.000 1.149 165 Q HN 0.716 nan 8.270 nan 0.000 0.489 166 T N -2.568 112.024 114.554 0.064 0.000 2.748 166 T HA -0.010 4.339 4.350 -0.002 0.000 0.304 166 T C 0.795 175.525 174.700 0.051 0.000 1.041 166 T CA -0.426 61.694 62.100 0.033 0.000 1.033 166 T CB 0.564 69.394 68.868 -0.063 0.000 0.995 166 T HN 0.184 nan 8.240 nan 0.000 0.536 167 Y N 1.067 121.339 120.300 -0.047 0.000 2.081 167 Y HA -0.221 4.328 4.550 -0.002 0.000 0.280 167 Y C 2.185 178.064 175.900 -0.035 0.000 1.163 167 Y CA 2.462 60.541 58.100 -0.034 0.000 1.135 167 Y CB -0.567 37.865 38.460 -0.047 0.000 0.970 167 Y HN 0.711 nan 8.280 nan 0.000 0.498 168 D N -0.043 120.382 120.400 0.041 0.000 2.123 168 D HA -0.190 4.449 4.640 -0.002 0.000 0.196 168 D C 2.232 178.576 176.300 0.074 0.000 0.992 168 D CA 1.484 55.444 54.000 -0.067 0.000 0.833 168 D CB -0.621 39.929 40.800 -0.417 0.000 0.954 168 D HN 0.500 nan 8.370 nan 0.000 0.455 169 A N -0.105 122.794 122.820 0.130 0.000 2.015 169 A HA -0.061 4.259 4.320 -0.002 0.000 0.219 169 A C 2.086 179.796 177.584 0.210 0.000 1.163 169 A CA 0.815 53.114 52.037 0.437 0.000 0.646 169 A CB -0.357 18.877 19.000 0.391 0.000 0.806 169 A HN 0.235 nan 8.150 nan 0.000 0.448 170 L N -0.671 120.574 121.223 0.036 0.000 2.640 170 L HA 0.083 4.422 4.340 -0.002 0.000 0.230 170 L C 1.765 178.572 176.870 -0.105 0.000 1.123 170 L CA 1.003 55.824 54.840 -0.032 0.000 0.900 170 L CB 0.476 42.495 42.059 -0.067 0.000 1.146 170 L HN 0.519 nan 8.230 nan 0.000 0.484 171 T N -5.451 109.026 114.554 -0.129 0.000 3.004 171 T HA 0.183 4.532 4.350 -0.002 0.000 0.266 171 T C 0.474 175.168 174.700 -0.009 0.000 0.986 171 T CA -0.120 61.895 62.100 -0.143 0.000 0.902 171 T CB 0.175 68.840 68.868 -0.338 0.000 1.118 171 T HN -0.092 nan 8.240 nan 0.000 0.522 172 V N 2.665 122.630 119.914 0.086 0.000 2.811 172 V HA 0.436 4.555 4.120 -0.002 0.000 0.302 172 V C -0.751 175.381 176.094 0.064 0.000 1.063 172 V CA -0.159 62.214 62.300 0.121 0.000 1.088 172 V CB 0.738 32.725 31.823 0.273 0.000 0.982 172 V HN 0.523 nan 8.190 nan 0.000 0.485 173 N N 1.697 120.410 118.700 0.021 0.000 2.697 173 N HA 0.380 5.119 4.740 -0.002 0.000 0.272 173 N C -0.837 174.659 175.510 -0.023 0.000 1.381 173 N CA -0.170 52.885 53.050 0.009 0.000 0.797 173 N CB 1.806 40.301 38.487 0.014 0.000 1.523 173 N HN 0.809 nan 8.380 nan 0.000 0.518 174 T N -0.493 114.053 114.554 -0.012 0.000 2.928 174 T HA 0.117 4.466 4.350 -0.002 0.000 0.305 174 T C 0.320 175.028 174.700 0.013 0.000 1.035 174 T CA 0.458 62.547 62.100 -0.018 0.000 1.145 174 T CB 0.418 69.269 68.868 -0.028 0.000 0.963 174 T HN 0.519 nan 8.240 nan 0.000 0.545 175 E N -0.714 119.519 120.200 0.054 0.000 4.217 175 E HA -0.163 4.186 4.350 -0.002 0.000 0.365 175 E C 0.411 177.109 176.600 0.165 0.000 0.647 175 E CA 0.478 56.981 56.400 0.171 0.000 1.399 175 E CB -2.494 27.289 29.700 0.138 0.000 1.766 175 E HN 0.858 nan 8.360 nan 0.000 0.394 176 C N 2.073 121.384 119.300 0.018 0.000 2.703 176 C HA 0.301 4.760 4.460 -0.002 0.000 0.411 176 C C 1.460 176.322 174.990 -0.213 0.000 1.290 176 C CA 0.676 59.656 59.018 -0.064 0.000 2.054 176 C CB -0.011 27.683 27.740 -0.076 0.000 2.732 176 C HN 0.429 nan 8.230 nan 0.000 0.650 177 T N 0.688 115.043 114.554 -0.332 0.000 2.867 177 T HA 0.654 5.003 4.350 -0.002 0.000 0.282 177 T C -0.563 173.970 174.700 -0.278 0.000 1.000 177 T CA -0.576 61.197 62.100 -0.545 0.000 1.042 177 T CB 1.075 69.493 68.868 -0.750 0.000 0.973 177 T HN 0.914 nan 8.240 nan 0.000 0.465 178 V N -0.371 119.400 119.914 -0.238 0.000 3.007 178 V HA 0.711 4.830 4.120 -0.002 0.000 0.311 178 V C -0.632 175.434 176.094 -0.046 0.000 1.120 178 V CA -1.204 61.065 62.300 -0.051 0.000 0.980 178 V CB 1.842 33.686 31.823 0.035 0.000 1.033 178 V HN 1.101 nan 8.190 nan 0.000 0.429 179 E N 2.475 122.694 120.200 0.031 0.000 2.156 179 E HA 0.678 5.027 4.350 -0.002 0.000 0.279 179 E C -1.426 175.246 176.600 0.120 0.000 0.965 179 E CA -0.748 55.669 56.400 0.028 0.000 0.789 179 E CB 1.575 31.309 29.700 0.058 0.000 1.098 179 E HN 0.777 nan 8.360 nan 0.000 0.397 180 I N 4.832 125.438 120.570 0.060 0.000 2.447 180 I HA 0.250 4.419 4.170 -0.002 0.000 0.287 180 I C -1.168 174.988 176.117 0.066 0.000 1.023 180 I CA -0.778 60.603 61.300 0.136 0.000 1.083 180 I CB 1.224 39.277 38.000 0.087 0.000 1.245 180 I HN 0.559 nan 8.210 nan 0.000 0.434 181 Y N 4.069 124.454 120.300 0.142 0.000 2.342 181 Y HA 0.786 5.335 4.550 -0.001 0.000 0.334 181 Y C 0.787 176.753 175.900 0.109 0.000 1.067 181 Y CA -0.038 58.148 58.100 0.144 0.000 1.128 181 Y CB 2.084 40.690 38.460 0.242 0.000 1.200 181 Y HN 0.704 nan 8.280 nan 0.000 0.464 182 G N 0.578 109.490 108.800 0.187 0.000 2.324 182 G HA2 0.481 4.440 3.960 -0.002 0.000 0.293 182 G HA3 0.481 4.440 3.960 -0.002 0.000 0.293 182 G C -2.086 172.845 174.900 0.053 0.000 1.297 182 G CA -0.458 44.710 45.100 0.113 0.000 0.853 182 G HN 0.723 nan 8.290 nan 0.000 0.535 183 A N -0.153 122.686 122.820 0.033 0.000 2.305 183 A HA 0.714 5.033 4.320 -0.002 0.000 0.322 183 A C -0.085 177.491 177.584 -0.014 0.000 1.187 183 A CA -0.591 51.456 52.037 0.018 0.000 0.825 183 A CB 0.607 19.623 19.000 0.027 0.000 1.164 183 A HN 0.682 nan 8.150 nan 0.000 0.498 184 I N 3.001 123.555 120.570 -0.027 0.000 2.308 184 I HA 0.247 4.416 4.170 -0.002 0.000 0.293 184 I C 0.246 176.355 176.117 -0.014 0.000 1.078 184 I CA 0.362 61.615 61.300 -0.079 0.000 1.292 184 I CB 0.041 37.961 38.000 -0.134 0.000 1.423 184 I HN 0.602 nan 8.210 nan 0.000 0.493 185 K N 5.273 125.676 120.400 0.006 0.000 2.385 185 K HA 0.499 4.818 4.320 -0.002 0.000 0.248 185 K C -0.124 176.532 176.600 0.092 0.000 0.955 185 K CA -0.842 55.474 56.287 0.048 0.000 0.816 185 K CB 2.686 35.208 32.500 0.037 0.000 1.250 185 K HN 0.460 nan 8.250 nan 0.000 0.434 186 E N 0.514 120.773 120.200 0.098 0.000 2.622 186 E HA 0.287 4.636 4.350 -0.002 0.000 0.255 186 E C -0.218 176.433 176.600 0.086 0.000 1.313 186 E CA -0.680 55.788 56.400 0.113 0.000 1.011 186 E CB 0.970 30.719 29.700 0.081 0.000 1.173 186 E HN 0.117 nan 8.360 nan 0.000 0.601 193 A N 2.279 125.107 122.820 0.013 0.000 2.539 193 A HA 0.992 5.311 4.320 -0.002 0.000 0.296 193 A C -2.927 174.676 177.584 0.032 0.000 1.073 193 A CA -1.657 50.403 52.037 0.037 0.000 0.700 193 A CB 1.461 20.511 19.000 0.082 0.000 1.296 193 A HN 0.423 nan 8.150 nan 0.000 0.405 194 P HA 0.182 nan 4.420 nan 0.000 0.264 194 P C -0.147 177.160 177.300 0.011 0.000 1.193 194 P CA 0.713 63.840 63.100 0.045 0.000 0.763 194 P CB 0.200 31.963 31.700 0.105 0.000 0.810 195 N N 2.611 121.263 118.700 -0.080 0.000 2.741 195 N HA -0.177 4.562 4.740 -0.002 0.000 0.251 195 N C 0.918 176.161 175.510 -0.446 0.000 1.112 195 N CA 1.787 54.678 53.050 -0.265 0.000 0.750 195 N CB -1.780 36.521 38.487 -0.310 0.000 1.119 195 N HN 0.828 nan 8.380 nan 0.000 0.561 196 G N -0.554 108.133 108.800 -0.187 0.000 2.168 196 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.257 196 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.257 196 G C -0.121 174.778 174.900 -0.001 0.000 0.997 196 G CA 1.351 46.390 45.100 -0.102 0.000 0.708 196 G HN 1.186 nan 8.290 nan 0.000 0.520 197 H N -3.113 115.979 119.070 0.038 0.000 2.990 197 H HA 0.805 5.360 4.556 -0.002 0.000 0.336 197 H C -0.969 174.391 175.328 0.052 0.000 1.306 197 H CA -1.087 54.987 56.048 0.043 0.000 1.118 197 H CB 1.375 31.163 29.762 0.042 0.000 1.856 197 H HN 0.212 nan 8.280 nan 0.000 0.538 198 E N 0.785 121.082 120.200 0.162 0.000 2.312 198 E HA 0.242 4.591 4.350 -0.002 0.000 0.267 198 E C -1.414 175.168 176.600 -0.031 0.000 0.894 198 E CA -1.325 55.119 56.400 0.074 0.000 0.773 198 E CB 3.198 32.951 29.700 0.088 0.000 1.241 198 E HN 0.323 nan 8.360 nan 0.000 0.432 199 L N 3.285 124.488 121.223 -0.033 0.000 2.270 199 L HA 0.360 4.699 4.340 -0.002 0.000 0.286 199 L C -1.195 175.645 176.870 -0.050 0.000 1.059 199 L CA -0.350 54.458 54.840 -0.054 0.000 0.839 199 L CB 0.066 42.095 42.059 -0.051 0.000 1.221 199 L HN 0.426 nan 8.230 nan 0.000 0.431 200 I N 5.418 125.966 120.570 -0.037 0.000 2.483 200 I HA 0.262 4.432 4.170 -0.002 0.000 0.291 200 I C 0.912 177.014 176.117 -0.025 0.000 1.112 200 I CA 0.506 61.779 61.300 -0.046 0.000 1.350 200 I CB 0.566 38.553 38.000 -0.021 0.000 1.419 200 I HN 0.772 nan 8.210 nan 0.000 0.523 201 A N 5.307 128.094 122.820 -0.054 0.000 2.440 201 A HA 0.256 4.576 4.320 -0.002 0.000 0.251 201 A C 0.695 178.326 177.584 0.079 0.000 1.089 201 A CA -0.345 51.699 52.037 0.012 0.000 0.779 201 A CB 0.148 19.109 19.000 -0.064 0.000 1.022 201 A HN 0.730 nan 8.150 nan 0.000 0.492 202 D N 0.210 120.711 120.400 0.168 0.000 2.394 202 D HA 0.197 4.836 4.640 -0.002 0.000 0.226 202 D C -0.287 176.204 176.300 0.318 0.000 0.990 202 D CA 1.170 55.285 54.000 0.192 0.000 0.902 202 D CB 0.253 41.154 40.800 0.170 0.000 1.038 202 D HN 0.446 nan 8.370 nan 0.000 0.499 203 F N 0.857 120.926 119.950 0.199 0.000 2.631 203 F HA 0.493 5.019 4.527 -0.002 0.000 0.308 203 F C -1.950 174.102 175.800 0.420 0.000 1.097 203 F CA -0.995 57.129 58.000 0.206 0.000 0.952 203 F CB 1.731 40.747 39.000 0.026 0.000 1.307 203 F HN -0.038 nan 8.300 nan 0.000 0.450 204 W N 4.468 125.280 121.300 -0.812 0.000 3.153 204 W HA 0.554 5.213 4.660 -0.002 0.000 0.316 204 W C -2.418 173.694 176.519 -0.679 0.000 1.255 204 W CA -1.105 55.882 57.345 -0.598 0.000 1.192 204 W CB 1.025 30.392 29.460 -0.155 0.000 1.400 204 W HN 0.841 nan 8.180 nan 0.000 0.568 205 K N 1.843 121.987 120.400 -0.427 0.000 2.502 205 K HA 0.650 4.969 4.320 -0.002 0.000 0.257 205 K C -1.256 175.275 176.600 -0.115 0.000 0.938 205 K CA -0.945 55.049 56.287 -0.489 0.000 0.819 205 K CB 2.743 35.037 32.500 -0.343 0.000 1.333 205 K HN 0.511 nan 8.250 nan 0.000 0.434 206 I N 3.787 124.276 120.570 -0.135 0.000 2.598 206 I HA -0.020 4.149 4.170 -0.002 0.000 0.284 206 I C 1.083 177.176 176.117 -0.041 0.000 1.140 206 I CA -0.047 61.255 61.300 0.003 0.000 1.420 206 I CB 0.511 38.523 38.000 0.020 0.000 1.387 206 I HN 0.660 nan 8.210 nan 0.000 0.553 207 I N 4.736 125.270 120.570 -0.059 0.000 2.556 207 I HA 0.149 4.318 4.170 -0.002 0.000 0.251 207 I C 1.134 177.210 176.117 -0.068 0.000 1.105 207 I CA 0.324 61.579 61.300 -0.075 0.000 1.436 207 I CB 0.136 38.065 38.000 -0.119 0.000 1.139 207 I HN 0.630 nan 8.210 nan 0.000 0.438 208 G N 0.562 109.310 108.800 -0.087 0.000 2.662 208 G HA2 0.364 4.323 3.960 -0.002 0.000 0.302 208 G HA3 0.364 4.323 3.960 -0.002 0.000 0.302 208 G C -1.098 173.785 174.900 -0.028 0.000 1.389 208 G CA -0.518 44.553 45.100 -0.049 0.000 0.998 208 G HN -0.121 nan 8.290 nan 0.000 0.502 209 N N -0.353 118.352 118.700 0.009 0.000 2.379 209 N HA 0.682 5.421 4.740 -0.002 0.000 0.260 209 N C -0.177 175.355 175.510 0.036 0.000 1.254 209 N CA 0.121 53.187 53.050 0.025 0.000 0.958 209 N CB 1.906 40.417 38.487 0.041 0.000 1.208 209 N HN 0.826 nan 8.380 nan 0.000 0.532 210 A N 0.672 123.515 122.820 0.039 0.000 2.540 210 A HA 0.445 4.764 4.320 -0.002 0.000 0.297 210 A C -2.776 174.831 177.584 0.038 0.000 1.056 210 A CA -1.072 50.994 52.037 0.049 0.000 0.700 210 A CB 1.317 20.355 19.000 0.063 0.000 1.280 210 A HN 0.392 nan 8.150 nan 0.000 0.398 211 P HA 0.263 nan 4.420 nan 0.000 0.269 211 P C -2.662 174.651 177.300 0.022 0.000 1.209 211 P CA -0.689 62.429 63.100 0.029 0.000 0.776 211 P CB -0.227 31.490 31.700 0.029 0.000 0.876 212 P HA 0.035 nan 4.420 nan 0.000 0.271 212 P C 0.808 178.113 177.300 0.009 0.000 1.220 212 P CA 0.642 63.749 63.100 0.012 0.000 0.768 212 P CB 0.059 31.766 31.700 0.011 0.000 0.848 213 G N 3.115 111.917 108.800 0.003 0.000 2.321 213 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.287 213 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.287 213 G C 1.106 176.006 174.900 -0.001 0.000 1.018 213 G CA 0.303 45.401 45.100 -0.002 0.000 0.855 213 G HN 0.736 nan 8.290 nan 0.000 0.507 214 G N -0.082 108.719 108.800 0.003 0.000 2.402 214 G HA2 -0.019 3.940 3.960 -0.002 0.000 0.216 214 G HA3 -0.019 3.940 3.960 -0.002 0.000 0.216 214 G C 1.764 176.660 174.900 -0.005 0.000 1.162 214 G CA 1.111 46.215 45.100 0.006 0.000 0.777 214 G HN 0.592 nan 8.290 nan 0.000 0.539 215 I N 0.919 121.479 120.570 -0.017 0.000 2.202 215 I HA -0.117 4.052 4.170 -0.002 0.000 0.242 215 I C 2.136 178.237 176.117 -0.028 0.000 1.091 215 I CA 1.139 62.419 61.300 -0.034 0.000 1.368 215 I CB -0.226 37.745 38.000 -0.048 0.000 1.058 215 I HN 0.047 nan 8.210 nan 0.000 0.410 216 D N 0.654 121.040 120.400 -0.023 0.000 2.218 216 D HA -0.177 4.462 4.640 -0.002 0.000 0.204 216 D C 1.828 178.123 176.300 -0.010 0.000 0.976 216 D CA 1.069 55.058 54.000 -0.018 0.000 0.853 216 D CB -0.386 40.403 40.800 -0.018 0.000 0.939 216 D HN 0.276 nan 8.370 nan 0.000 0.481 217 N N 0.067 118.763 118.700 -0.005 0.000 2.188 217 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 217 N C 1.638 177.150 175.510 0.003 0.000 1.018 217 N CA 0.758 53.809 53.050 0.001 0.000 0.858 217 N CB 0.075 38.566 38.487 0.006 0.000 0.989 217 N HN -0.044 nan 8.380 nan 0.000 0.426 218 V N 0.488 120.402 119.914 0.001 0.000 2.331 218 V HA 0.000 4.120 4.120 -0.002 0.000 0.242 218 V C 1.308 177.403 176.094 0.002 0.000 1.034 218 V CA 0.937 63.240 62.300 0.005 0.000 1.027 218 V CB -0.394 31.431 31.823 0.003 0.000 0.667 218 V HN 0.228 nan 8.190 nan 0.000 0.457 219 L N 2.709 123.926 121.223 -0.009 0.000 2.934 219 L HA 0.242 4.582 4.340 -0.002 0.000 0.233 219 L C 0.439 177.305 176.870 -0.007 0.000 1.358 219 L CA -0.336 54.499 54.840 -0.009 0.000 1.233 219 L CB -1.418 40.628 42.059 -0.020 0.000 1.594 219 L HN 0.536 nan 8.230 nan 0.000 0.439 220 N N -1.442 117.256 118.700 -0.002 0.000 2.371 220 N HA -0.060 4.679 4.740 -0.002 0.000 0.243 220 N C 0.720 176.229 175.510 -0.001 0.000 1.287 220 N CA -0.551 52.498 53.050 -0.002 0.000 0.911 220 N CB 0.860 39.348 38.487 0.001 0.000 1.142 220 N HN 0.153 nan 8.380 nan 0.000 0.451 221 E N -0.530 119.668 120.200 -0.002 0.000 2.511 221 E HA -0.123 4.226 4.350 -0.002 0.000 0.196 221 E C -0.225 176.375 176.600 0.001 0.000 1.066 221 E CA 0.392 56.791 56.400 -0.002 0.000 0.871 221 E CB 0.047 29.745 29.700 -0.004 0.000 0.863 221 E HN 0.636 nan 8.360 nan 0.000 0.520 222 E N 0.390 120.592 120.200 0.003 0.000 2.320 222 E HA 0.187 4.536 4.350 -0.002 0.000 0.234 222 E C -0.610 175.995 176.600 0.008 0.000 1.290 222 E CA -0.420 55.983 56.400 0.005 0.000 1.545 222 E CB 0.760 30.463 29.700 0.006 0.000 1.379 222 E HN 0.085 nan 8.360 nan 0.000 0.437 223 A N 1.760 124.584 122.820 0.007 0.000 2.269 223 A HA 0.290 4.609 4.320 -0.002 0.000 0.302 223 A C 0.516 178.107 177.584 0.012 0.000 1.266 223 A CA -0.633 51.410 52.037 0.011 0.000 0.894 223 A CB 0.459 19.464 19.000 0.009 0.000 1.147 223 A HN 0.268 nan 8.150 nan 0.000 0.537 224 S N 2.485 118.195 115.700 0.017 0.000 2.573 224 S HA 0.172 4.641 4.470 -0.002 0.000 0.277 224 S C 1.260 175.873 174.600 0.021 0.000 1.346 224 S CA -0.058 58.154 58.200 0.019 0.000 1.034 224 S CB 0.687 63.901 63.200 0.023 0.000 0.879 224 S HN 0.801 nan 8.310 nan 0.000 0.528 225 V N 2.131 122.055 119.914 0.018 0.000 2.282 225 V HA -0.214 3.905 4.120 -0.002 0.000 0.249 225 V C 2.403 178.523 176.094 0.042 0.000 1.057 225 V CA 2.427 64.738 62.300 0.018 0.000 1.032 225 V CB -1.023 30.800 31.823 0.000 0.000 0.645 225 V HN 0.898 nan 8.190 nan 0.000 0.447 226 D N -0.219 120.213 120.400 0.053 0.000 2.116 226 D HA -0.229 4.410 4.640 -0.002 0.000 0.193 226 D C 2.199 178.535 176.300 0.060 0.000 0.998 226 D CA 1.747 55.788 54.000 0.068 0.000 0.836 226 D CB -0.248 40.590 40.800 0.063 0.000 0.951 226 D HN 0.440 nan 8.370 nan 0.000 0.449 227 K N -0.051 120.378 120.400 0.047 0.000 2.103 227 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 227 K C 2.102 178.735 176.600 0.054 0.000 1.048 227 K CA 0.917 57.232 56.287 0.047 0.000 0.930 227 K CB 0.048 32.570 32.500 0.036 0.000 0.716 227 K HN 0.032 nan 8.250 nan 0.000 0.444 228 M N 0.474 120.101 119.600 0.046 0.000 2.175 228 M HA -0.108 4.371 4.480 -0.002 0.000 0.264 228 M C 2.113 178.453 176.300 0.066 0.000 1.063 228 M CA 1.286 56.611 55.300 0.042 0.000 1.119 228 M CB -0.508 32.107 32.600 0.024 0.000 1.377 228 M HN 0.183 nan 8.290 nan 0.000 0.415 229 L N -0.397 120.873 121.223 0.079 0.000 2.095 229 L HA -0.164 4.175 4.340 -0.002 0.000 0.204 229 L C 2.043 178.992 176.870 0.132 0.000 1.080 229 L CA 0.692 55.596 54.840 0.108 0.000 0.759 229 L CB -0.680 41.446 42.059 0.113 0.000 0.914 229 L HN 0.198 nan 8.230 nan 0.000 0.439 230 D N 0.391 120.852 120.400 0.102 0.000 2.133 230 D HA -0.165 4.474 4.640 -0.002 0.000 0.195 230 D C 1.205 177.607 176.300 0.170 0.000 0.997 230 D CA 1.217 55.275 54.000 0.096 0.000 0.840 230 D CB -0.217 40.623 40.800 0.067 0.000 0.947 230 D HN 0.287 nan 8.370 nan 0.000 0.452 231 N N 0.420 119.232 118.700 0.187 0.000 2.376 231 N HA 0.037 4.776 4.740 -0.002 0.000 0.249 231 N C 1.199 176.833 175.510 0.207 0.000 1.140 231 N CA -0.081 53.124 53.050 0.259 0.000 0.870 231 N CB 0.708 39.261 38.487 0.110 0.000 1.124 231 N HN 0.151 nan 8.380 nan 0.000 0.505 232 R N 1.007 121.687 120.500 0.299 0.000 2.241 232 R HA -0.113 4.226 4.340 -0.002 0.000 0.224 232 R C 2.057 178.484 176.300 0.212 0.000 1.101 232 R CA 1.158 57.382 56.100 0.206 0.000 0.995 232 R CB -0.100 30.323 30.300 0.205 0.000 0.870 232 R HN 0.374 nan 8.270 nan 0.000 0.463 233 H N -0.513 118.695 119.070 0.230 0.000 2.456 233 H HA -0.091 4.464 4.556 -0.002 0.000 0.296 233 H C 1.583 176.945 175.328 0.057 0.000 1.079 233 H CA 1.120 57.276 56.048 0.180 0.000 1.322 233 H CB -0.289 29.582 29.762 0.183 0.000 1.388 233 H HN 0.311 nan 8.280 nan 0.000 0.538 234 L N 0.245 121.208 121.223 -0.434 0.000 2.298 234 L HA 0.011 4.350 4.340 -0.002 0.000 0.209 234 L C 2.707 179.495 176.870 -0.138 0.000 1.084 234 L CA 0.265 54.909 54.840 -0.327 0.000 0.816 234 L CB -0.006 41.812 42.059 -0.402 0.000 0.967 234 L HN 0.038 nan 8.230 nan 0.000 0.460 235 V N 1.534 121.394 119.914 -0.090 0.000 2.490 235 V HA -0.271 3.848 4.120 -0.002 0.000 0.250 235 V C 2.304 178.377 176.094 -0.035 0.000 1.061 235 V CA 2.023 64.297 62.300 -0.043 0.000 1.064 235 V CB -0.480 31.330 31.823 -0.021 0.000 0.670 235 V HN 0.514 nan 8.190 nan 0.000 0.461 236 I N -1.825 118.713 120.570 -0.054 0.000 3.176 236 I HA -0.058 4.111 4.170 -0.002 0.000 0.275 236 I C 2.261 178.352 176.117 -0.043 0.000 1.298 236 I CA 1.120 62.385 61.300 -0.059 0.000 1.445 236 I CB -0.491 37.447 38.000 -0.103 0.000 1.075 236 I HN 0.144 nan 8.210 nan 0.000 0.482 237 R N 1.908 122.385 120.500 -0.038 0.000 2.240 237 R HA 0.176 4.515 4.340 -0.002 0.000 0.203 237 R C 1.303 177.689 176.300 0.142 0.000 1.011 237 R CA 0.442 56.539 56.100 -0.004 0.000 1.007 237 R CB -0.101 30.171 30.300 -0.047 0.000 0.911 237 R HN 0.490 nan 8.270 nan 0.000 0.468 238 G N 0.943 109.811 108.800 0.113 0.000 2.491 238 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.242 238 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.242 238 G C 0.494 175.495 174.900 0.169 0.000 1.266 238 G CA -0.332 44.875 45.100 0.178 0.000 0.844 238 G HN 0.242 nan 8.290 nan 0.000 0.571 239 E N 1.693 121.998 120.200 0.175 0.000 2.058 239 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 239 E C 1.950 178.585 176.600 0.059 0.000 0.997 239 E CA 1.762 58.190 56.400 0.048 0.000 0.801 239 E CB -0.042 29.515 29.700 -0.238 0.000 0.746 239 E HN 0.507 nan 8.360 nan 0.000 0.450 240 N N 0.549 119.302 118.700 0.088 0.000 2.084 240 N HA -0.137 4.602 4.740 -0.002 0.000 0.190 240 N C 1.702 177.247 175.510 0.060 0.000 1.030 240 N CA 1.649 54.764 53.050 0.108 0.000 0.849 240 N CB -0.734 37.806 38.487 0.089 0.000 1.012 240 N HN 0.347 nan 8.380 nan 0.000 0.423 241 A N 0.923 123.766 122.820 0.039 0.000 1.902 241 A HA 0.013 4.332 4.320 -0.002 0.000 0.217 241 A C 2.349 179.937 177.584 0.006 0.000 1.181 241 A CA 1.996 54.040 52.037 0.013 0.000 0.623 241 A CB -0.967 18.032 19.000 -0.001 0.000 0.818 241 A HN 0.319 nan 8.150 nan 0.000 0.443 242 A N 0.018 122.850 122.820 0.019 0.000 1.892 242 A HA 0.062 4.381 4.320 -0.002 0.000 0.218 242 A C 2.532 180.124 177.584 0.013 0.000 1.188 242 A CA 2.420 54.462 52.037 0.008 0.000 0.631 242 A CB -1.141 17.877 19.000 0.030 0.000 0.822 242 A HN 1.161 nan 8.150 nan 0.000 0.447 243 A N -0.478 122.364 122.820 0.036 0.000 1.908 243 A HA -0.083 4.236 4.320 -0.002 0.000 0.218 243 A C 2.199 179.794 177.584 0.018 0.000 1.181 243 A CA 1.590 53.649 52.037 0.036 0.000 0.627 243 A CB -0.602 18.442 19.000 0.074 0.000 0.818 243 A HN 0.494 nan 8.150 nan 0.000 0.445 244 L N -0.799 120.431 121.223 0.013 0.000 2.046 244 L HA -0.182 4.157 4.340 -0.002 0.000 0.208 244 L C 2.557 179.428 176.870 0.001 0.000 1.077 244 L CA 1.169 56.009 54.840 0.000 0.000 0.747 244 L CB -0.488 41.570 42.059 -0.002 0.000 0.896 244 L HN 0.393 nan 8.230 nan 0.000 0.432 245 L N -0.886 120.333 121.223 -0.007 0.000 2.093 245 L HA -0.181 4.158 4.340 -0.002 0.000 0.208 245 L C 2.721 179.589 176.870 -0.003 0.000 1.085 245 L CA 1.165 55.998 54.840 -0.011 0.000 0.755 245 L CB -0.503 41.535 42.059 -0.034 0.000 0.904 245 L HN 0.166 nan 8.230 nan 0.000 0.435 246 R N -0.592 119.905 120.500 -0.005 0.000 2.115 246 R HA -0.130 4.209 4.340 -0.002 0.000 0.230 246 R C 2.144 178.448 176.300 0.007 0.000 1.111 246 R CA 0.842 56.941 56.100 -0.002 0.000 0.976 246 R CB -0.244 30.053 30.300 -0.005 0.000 0.870 246 R HN 0.163 nan 8.270 nan 0.000 0.445 247 L N 0.895 122.122 121.223 0.006 0.000 2.044 247 L HA -0.092 4.247 4.340 -0.002 0.000 0.205 247 L C 2.387 179.276 176.870 0.032 0.000 1.075 247 L CA 1.592 56.435 54.840 0.006 0.000 0.747 247 L CB -0.904 41.145 42.059 -0.017 0.000 0.903 247 L HN 0.067 nan 8.230 nan 0.000 0.435 248 R N -0.361 120.163 120.500 0.039 0.000 2.136 248 R HA -0.268 4.071 4.340 -0.002 0.000 0.242 248 R C 2.151 178.487 176.300 0.060 0.000 1.131 248 R CA 2.276 58.415 56.100 0.065 0.000 0.937 248 R CB -0.460 29.873 30.300 0.056 0.000 0.863 248 R HN 0.375 nan 8.270 nan 0.000 0.435 249 A N 0.324 123.168 122.820 0.040 0.000 1.908 249 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 249 A C 2.411 180.018 177.584 0.037 0.000 1.181 249 A CA 2.029 54.087 52.037 0.035 0.000 0.627 249 A CB -1.002 18.010 19.000 0.020 0.000 0.818 249 A HN 0.640 nan 8.150 nan 0.000 0.445 250 A N -0.361 122.479 122.820 0.033 0.000 1.902 250 A HA 0.166 4.485 4.320 -0.002 0.000 0.217 250 A C 2.493 180.105 177.584 0.045 0.000 1.181 250 A CA 2.163 54.219 52.037 0.032 0.000 0.623 250 A CB -0.968 18.045 19.000 0.023 0.000 0.818 250 A HN 1.022 nan 8.150 nan 0.000 0.443 251 A N -0.933 121.927 122.820 0.068 0.000 1.832 251 A HA -0.053 4.266 4.320 -0.002 0.000 0.214 251 A C 2.277 179.884 177.584 0.037 0.000 1.200 251 A CA 2.277 54.371 52.037 0.094 0.000 0.610 251 A CB -1.526 17.597 19.000 0.205 0.000 0.842 251 A HN 0.410 nan 8.150 nan 0.000 0.444 252 T N -0.301 114.284 114.554 0.052 0.000 2.624 252 T HA -0.306 4.043 4.350 -0.002 0.000 0.266 252 T C 2.034 176.767 174.700 0.055 0.000 1.050 252 T CA 2.194 64.326 62.100 0.055 0.000 1.163 252 T CB -0.367 68.545 68.868 0.072 0.000 0.861 252 T HN 0.595 nan 8.240 nan 0.000 0.443 253 R N 0.984 121.513 120.500 0.048 0.000 2.073 253 R HA -0.045 4.295 4.340 -0.002 0.000 0.234 253 R C 2.637 178.956 176.300 0.031 0.000 1.134 253 R CA 1.518 57.645 56.100 0.045 0.000 0.952 253 R CB -0.544 29.777 30.300 0.034 0.000 0.850 253 R HN 0.392 nan 8.270 nan 0.000 0.433 254 A N 0.845 123.674 122.820 0.015 0.000 1.940 254 A HA -0.179 4.140 4.320 -0.002 0.000 0.219 254 A C 2.237 179.788 177.584 -0.056 0.000 1.176 254 A CA 1.700 53.735 52.037 -0.004 0.000 0.631 254 A CB -0.465 18.537 19.000 0.003 0.000 0.814 254 A HN 0.405 nan 8.150 nan 0.000 0.446 255 M N -1.197 118.345 119.600 -0.097 0.000 2.117 255 M HA -0.154 4.325 4.480 -0.002 0.000 0.262 255 M C 2.354 178.579 176.300 -0.125 0.000 1.065 255 M CA 1.501 56.681 55.300 -0.201 0.000 1.114 255 M CB -0.342 32.155 32.600 -0.171 0.000 1.361 255 M HN 0.353 nan 8.290 nan 0.000 0.408 256 R N -0.067 120.465 120.500 0.053 0.000 2.148 256 R HA -0.091 4.248 4.340 -0.002 0.000 0.227 256 R C 1.855 178.197 176.300 0.071 0.000 1.103 256 R CA 0.806 56.979 56.100 0.122 0.000 0.983 256 R CB -0.158 30.276 30.300 0.224 0.000 0.874 256 R HN 0.394 nan 8.270 nan 0.000 0.451 257 E N -0.456 119.777 120.200 0.056 0.000 2.299 257 E HA -0.125 4.224 4.350 -0.002 0.000 0.193 257 E C 1.562 178.221 176.600 0.099 0.000 0.998 257 E CA 0.731 57.196 56.400 0.108 0.000 0.851 257 E CB -0.088 29.662 29.700 0.083 0.000 0.795 257 E HN 0.431 nan 8.360 nan 0.000 0.492 258 H N 0.821 119.822 119.070 -0.115 0.000 2.253 258 H HA -0.130 4.426 4.556 -0.002 0.000 0.299 258 H C 1.681 176.902 175.328 -0.178 0.000 1.064 258 H CA 1.774 57.697 56.048 -0.208 0.000 1.264 258 H CB -0.538 28.972 29.762 -0.420 0.000 1.371 258 H HN -0.026 nan 8.280 nan 0.000 0.493 259 F N -0.162 119.460 119.950 -0.546 0.000 2.115 259 F HA -0.246 4.280 4.527 -0.001 0.000 0.300 259 F C 2.541 178.158 175.800 -0.306 0.000 1.092 259 F CA 1.651 59.207 58.000 -0.741 0.000 1.245 259 F CB -1.436 36.774 39.000 -1.317 0.000 0.995 259 F HN 0.306 nan 8.300 nan 0.000 0.481 260 Y N 1.295 121.555 120.300 -0.068 0.000 2.114 260 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 260 Y C 2.285 178.200 175.900 0.025 0.000 1.143 260 Y CA 2.001 60.120 58.100 0.032 0.000 1.135 260 Y CB -0.846 37.643 38.460 0.049 0.000 0.980 260 Y HN -0.015 nan 8.280 nan 0.000 0.499 261 N N 0.233 118.893 118.700 -0.066 0.000 2.459 261 N HA -0.050 4.689 4.740 -0.002 0.000 0.181 261 N C 1.185 176.617 175.510 -0.131 0.000 1.046 261 N CA 0.980 53.932 53.050 -0.164 0.000 0.904 261 N CB -0.208 38.267 38.487 -0.020 0.000 0.964 261 N HN 0.441 nan 8.380 nan 0.000 0.444 262 A N 0.069 122.823 122.820 -0.110 0.000 2.370 262 A HA 0.427 4.746 4.320 -0.002 0.000 0.238 262 A C 1.415 179.081 177.584 0.136 0.000 1.289 262 A CA 0.367 52.403 52.037 -0.003 0.000 0.885 262 A CB -0.375 18.570 19.000 -0.091 0.000 0.961 262 A HN 0.236 nan 8.150 nan 0.000 0.499 263 G N -1.368 107.447 108.800 0.024 0.000 2.168 263 G HA2 -0.342 3.617 3.960 -0.002 0.000 0.257 263 G HA3 -0.342 3.617 3.960 -0.002 0.000 0.257 263 G C 0.160 175.092 174.900 0.053 0.000 0.997 263 G CA 0.674 45.769 45.100 -0.008 0.000 0.708 263 G HN 0.572 nan 8.290 nan 0.000 0.520 264 Y N -1.344 118.953 120.300 -0.006 0.000 2.296 264 Y HA 0.431 4.980 4.550 -0.001 0.000 0.343 264 Y C 1.043 177.022 175.900 0.131 0.000 1.292 264 Y CA -0.488 57.640 58.100 0.047 0.000 1.490 264 Y CB 0.971 39.424 38.460 -0.011 0.000 1.359 264 Y HN 0.055 nan 8.280 nan 0.000 0.599 265 V N 1.134 121.230 119.914 0.304 0.000 2.588 265 V HA 0.170 4.289 4.120 -0.002 0.000 0.304 265 V C -0.454 175.761 176.094 0.200 0.000 1.042 265 V CA -1.194 61.245 62.300 0.233 0.000 0.877 265 V CB 1.658 33.535 31.823 0.088 0.000 0.996 265 V HN 0.704 nan 8.190 nan 0.000 0.425 266 E N 2.917 123.185 120.200 0.113 0.000 2.354 266 E HA 0.564 4.913 4.350 -0.002 0.000 0.269 266 E C -1.431 175.012 176.600 -0.262 0.000 1.036 266 E CA -0.199 55.982 56.400 -0.366 0.000 0.876 266 E CB 1.676 31.151 29.700 -0.375 0.000 1.009 266 E HN 0.445 nan 8.360 nan 0.000 0.416 267 V N 2.261 121.957 119.914 -0.363 0.000 2.876 267 V HA 0.600 4.719 4.120 -0.002 0.000 0.312 267 V C -0.947 175.003 176.094 -0.240 0.000 1.085 267 V CA -0.582 61.579 62.300 -0.231 0.000 0.945 267 V CB 1.950 33.664 31.823 -0.181 0.000 1.017 267 V HN 0.795 nan 8.190 nan 0.000 0.428 268 A N 5.723 128.433 122.820 -0.184 0.000 2.508 268 A HA 0.802 5.121 4.320 -0.002 0.000 0.336 268 A C -2.168 175.307 177.584 -0.182 0.000 1.360 268 A CA -1.215 50.720 52.037 -0.169 0.000 0.841 268 A CB 0.145 19.063 19.000 -0.137 0.000 1.136 268 A HN 0.611 nan 8.150 nan 0.000 0.489 269 P HA 0.460 nan 4.420 nan 0.000 0.276 269 P C -2.728 174.403 177.300 -0.282 0.000 1.252 269 P CA -1.113 61.833 63.100 -0.256 0.000 0.802 269 P CB 0.365 31.986 31.700 -0.131 0.000 1.035 270 P HA 0.102 nan 4.420 nan 0.000 0.274 270 P C 0.378 177.569 177.300 -0.181 0.000 1.237 270 P CA -0.032 62.866 63.100 -0.338 0.000 0.793 270 P CB 0.523 31.929 31.700 -0.489 0.000 0.977 271 T N -2.284 112.218 114.554 -0.086 0.000 3.040 271 T HA 0.264 4.613 4.350 -0.002 0.000 0.266 271 T C 0.512 175.205 174.700 -0.012 0.000 1.005 271 T CA -0.156 61.953 62.100 0.015 0.000 0.906 271 T CB -0.248 68.662 68.868 0.071 0.000 1.082 271 T HN 0.195 nan 8.240 nan 0.000 0.531 272 L N 3.177 124.351 121.223 -0.082 0.000 2.272 272 L HA 0.806 5.146 4.340 -0.002 0.000 0.289 272 L C -0.274 176.516 176.870 -0.134 0.000 1.032 272 L CA -1.185 53.576 54.840 -0.132 0.000 0.810 272 L CB 1.645 43.568 42.059 -0.227 0.000 1.205 272 L HN 0.173 nan 8.230 nan 0.000 0.422 273 V N 0.815 120.701 119.914 -0.046 0.000 3.160 273 V HA 0.467 4.586 4.120 -0.002 0.000 0.310 273 V C -0.373 175.713 176.094 -0.014 0.000 1.181 273 V CA -0.695 61.624 62.300 0.031 0.000 1.047 273 V CB 2.206 34.151 31.823 0.202 0.000 1.068 273 V HN 0.774 nan 8.190 nan 0.000 0.441 274 Q N 0.604 120.414 119.800 0.016 0.000 2.155 274 Q HA 0.321 4.660 4.340 -0.002 0.000 0.220 274 Q C -0.056 176.011 176.000 0.112 0.000 0.819 274 Q CA 0.360 56.139 55.803 -0.039 0.000 1.032 274 Q CB 1.162 29.853 28.738 -0.078 0.000 1.151 274 Q HN 1.018 nan 8.270 nan 0.000 0.487 275 T N -1.969 112.681 114.554 0.160 0.000 2.890 275 T HA 0.380 4.729 4.350 -0.002 0.000 0.295 275 T C -0.373 174.444 174.700 0.195 0.000 0.993 275 T CA -0.988 61.099 62.100 -0.021 0.000 0.979 275 T CB 1.432 70.026 68.868 -0.456 0.000 0.967 275 T HN 0.176 nan 8.240 nan 0.000 0.441 276 Q N 2.427 122.379 119.800 0.253 0.000 2.364 276 Q HA 0.485 4.824 4.340 -0.002 0.000 0.267 276 Q C -0.206 175.993 176.000 0.331 0.000 0.999 276 Q CA -0.717 55.198 55.803 0.186 0.000 0.886 276 Q CB 1.146 29.920 28.738 0.060 0.000 1.243 276 Q HN 0.430 nan 8.270 nan 0.000 0.415 277 V N 0.884 120.957 119.914 0.264 0.000 3.151 277 V HA 0.056 4.175 4.120 -0.002 0.000 0.241 277 V C 0.358 176.654 176.094 0.336 0.000 1.173 277 V CA 0.510 63.001 62.300 0.317 0.000 1.154 277 V CB 0.260 32.184 31.823 0.168 0.000 0.898 277 V HN 0.870 nan 8.190 nan 0.000 0.473 278 E N 1.190 121.528 120.200 0.230 0.000 4.044 278 E HA 0.480 4.829 4.350 -0.002 0.000 0.216 278 E C 0.393 177.058 176.600 0.109 0.000 1.104 278 E CA 0.525 57.030 56.400 0.175 0.000 1.383 278 E CB 0.907 30.709 29.700 0.170 0.000 1.195 278 E HN 0.496 nan 8.360 nan 0.000 0.442 279 G N -0.386 108.477 108.800 0.106 0.000 2.721 279 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.686 279 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.686 279 G C 0.597 175.491 174.900 -0.009 0.000 1.236 279 G CA -0.481 44.645 45.100 0.043 0.000 0.786 279 G HN 0.342 nan 8.290 nan 0.000 0.616 280 G N -0.329 108.443 108.800 -0.047 0.000 3.042 280 G HA2 0.356 4.315 3.960 -0.002 0.000 0.212 280 G HA3 0.356 4.315 3.960 -0.002 0.000 0.212 280 G C 1.911 176.746 174.900 -0.108 0.000 1.166 280 G CA 1.380 46.408 45.100 -0.121 0.000 0.767 280 G HN 1.940 nan 8.290 nan 0.000 0.546 281 S N 0.481 116.142 115.700 -0.065 0.000 2.402 281 S HA -0.095 4.375 4.470 -0.002 0.000 0.229 281 S C 1.709 176.256 174.600 -0.087 0.000 1.021 281 S CA 1.522 59.685 58.200 -0.062 0.000 0.974 281 S CB -0.450 62.728 63.200 -0.037 0.000 0.800 281 S HN 0.404 nan 8.310 nan 0.000 0.484 282 T N -0.116 114.390 114.554 -0.081 0.000 3.255 282 T HA 0.608 4.957 4.350 -0.002 0.000 0.243 282 T C -0.396 174.231 174.700 -0.121 0.000 1.057 282 T CA -0.653 61.385 62.100 -0.103 0.000 1.121 282 T CB -0.543 68.310 68.868 -0.024 0.000 1.104 282 T HN 0.271 nan 8.240 nan 0.000 0.571 283 L N 1.895 123.009 121.223 -0.181 0.000 2.313 283 L HA 0.576 4.915 4.340 -0.002 0.000 0.283 283 L C -0.778 176.019 176.870 -0.121 0.000 1.013 283 L CA -1.233 53.516 54.840 -0.152 0.000 0.816 283 L CB 1.481 43.339 42.059 -0.335 0.000 1.236 283 L HN 0.329 nan 8.230 nan 0.000 0.419 284 F N 3.090 123.103 119.950 0.106 0.000 2.444 284 F HA 0.199 4.725 4.527 -0.002 0.000 0.360 284 F C 0.964 176.882 175.800 0.196 0.000 1.106 284 F CA -0.401 57.675 58.000 0.126 0.000 1.170 284 F CB 0.367 39.428 39.000 0.103 0.000 1.113 284 F HN 0.441 nan 8.300 nan 0.000 0.521 285 N N 4.270 123.188 118.700 0.364 0.000 2.492 285 N HA 0.232 4.971 4.740 -0.002 0.000 0.262 285 N C -1.063 174.575 175.510 0.214 0.000 1.202 285 N CA -0.183 53.067 53.050 0.333 0.000 0.926 285 N CB 1.590 40.214 38.487 0.229 0.000 1.078 285 N HN 0.364 nan 8.380 nan 0.000 0.454 286 L N 1.609 122.906 121.223 0.123 0.000 2.438 286 L HA 0.237 4.576 4.340 -0.002 0.000 0.270 286 L C -0.643 176.229 176.870 0.003 0.000 0.972 286 L CA -0.648 54.216 54.840 0.041 0.000 0.831 286 L CB 1.751 43.819 42.059 0.016 0.000 1.273 286 L HN 0.457 nan 8.230 nan 0.000 0.405 287 D N 3.659 124.055 120.400 -0.008 0.000 2.374 287 D HA 0.018 4.658 4.640 -0.002 0.000 0.240 287 D C -1.437 174.832 176.300 -0.051 0.000 1.229 287 D CA -0.128 53.858 54.000 -0.023 0.000 0.895 287 D CB 0.347 41.121 40.800 -0.043 0.000 1.046 287 D HN 0.579 nan 8.370 nan 0.000 0.498 288 Y N 5.246 125.462 120.300 -0.140 0.000 2.700 288 Y HA 0.200 4.749 4.550 -0.001 0.000 0.333 288 Y C -0.229 175.667 175.900 -0.007 0.000 1.036 288 Y CA -0.815 57.185 58.100 -0.166 0.000 1.287 288 Y CB -0.562 37.875 38.460 -0.038 0.000 1.132 288 Y HN 0.344 nan 8.280 nan 0.000 0.510 289 F N 2.892 122.709 119.950 -0.222 0.000 3.090 289 F HA -0.237 4.289 4.527 -0.002 0.000 0.282 289 F C 1.325 177.080 175.800 -0.075 0.000 0.923 289 F CA 1.041 58.930 58.000 -0.186 0.000 0.977 289 F CB -1.524 37.303 39.000 -0.289 0.000 0.954 289 F HN 0.787 nan 8.300 nan 0.000 0.695 290 G N -0.639 108.195 108.800 0.056 0.000 2.165 290 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.226 290 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.226 290 G C -0.126 174.810 174.900 0.061 0.000 1.035 290 G CA 0.035 45.164 45.100 0.049 0.000 0.744 290 G HN 0.503 nan 8.290 nan 0.000 0.501 291 E N -0.861 119.384 120.200 0.076 0.000 2.445 291 E HA 0.439 4.788 4.350 -0.002 0.000 0.273 291 E C -0.717 175.887 176.600 0.007 0.000 0.961 291 E CA -0.958 55.480 56.400 0.062 0.000 0.807 291 E CB 0.975 30.751 29.700 0.126 0.000 1.362 291 E HN 0.093 nan 8.360 nan 0.000 0.453 292 Q N 0.989 120.753 119.800 -0.060 0.000 2.421 292 Q HA 0.393 4.732 4.340 -0.002 0.000 0.242 292 Q C -0.677 175.097 176.000 -0.377 0.000 1.024 292 Q CA -0.069 55.622 55.803 -0.187 0.000 0.891 292 Q CB 1.231 29.861 28.738 -0.179 0.000 1.222 292 Q HN 0.331 nan 8.270 nan 0.000 0.483 293 S N 1.829 117.311 115.700 -0.363 0.000 2.739 293 S HA 0.786 5.255 4.470 -0.002 0.000 0.306 293 S C -0.759 173.518 174.600 -0.539 0.000 1.115 293 S CA -0.406 57.500 58.200 -0.491 0.000 0.985 293 S CB 0.826 63.856 63.200 -0.284 0.000 1.133 293 S HN 0.352 nan 8.310 nan 0.000 0.541 294 F N 0.354 120.307 119.950 0.005 0.000 2.613 294 F HA 0.535 5.061 4.527 -0.002 0.000 0.314 294 F C -0.539 175.267 175.800 0.011 0.000 1.075 294 F CA -1.109 56.915 58.000 0.040 0.000 0.945 294 F CB 0.653 39.695 39.000 0.070 0.000 1.310 294 F HN 0.249 nan 8.300 nan 0.000 0.467 295 L N 1.248 122.610 121.223 0.230 0.000 2.380 295 L HA 0.299 4.638 4.340 -0.002 0.000 0.273 295 L C 0.802 177.812 176.870 0.234 0.000 1.138 295 L CA -0.390 54.483 54.840 0.055 0.000 0.832 295 L CB 0.773 42.674 42.059 -0.262 0.000 1.124 295 L HN 0.654 nan 8.230 nan 0.000 0.454 296 T N 1.443 116.134 114.554 0.229 0.000 2.923 296 T HA -0.121 4.228 4.350 -0.002 0.000 0.304 296 T C 0.772 175.657 174.700 0.309 0.000 1.044 296 T CA 0.530 62.786 62.100 0.260 0.000 1.141 296 T CB 0.499 69.500 68.868 0.221 0.000 1.023 296 T HN 0.734 nan 8.240 nan 0.000 0.533 297 Q N 2.278 122.224 119.800 0.244 0.000 2.391 297 Q HA 0.272 4.611 4.340 -0.002 0.000 0.211 297 Q C 0.116 176.258 176.000 0.237 0.000 0.908 297 Q CA -0.008 55.939 55.803 0.240 0.000 0.920 297 Q CB 0.433 29.290 28.738 0.198 0.000 1.056 297 Q HN 0.635 nan 8.270 nan 0.000 0.523 298 S N -1.897 113.906 115.700 0.171 0.000 2.608 298 S HA 0.254 4.723 4.470 -0.002 0.000 0.285 298 S C -1.116 173.487 174.600 0.005 0.000 1.108 298 S CA -0.675 57.567 58.200 0.070 0.000 0.858 298 S CB 1.171 64.433 63.200 0.104 0.000 1.077 298 S HN -0.032 nan 8.310 nan 0.000 0.450 299 S N 2.744 118.391 115.700 -0.088 0.000 2.562 299 S HA 0.160 4.629 4.470 -0.002 0.000 0.246 299 S C 1.251 175.817 174.600 -0.057 0.000 1.056 299 S CA -0.278 57.929 58.200 0.012 0.000 1.042 299 S CB 0.431 63.648 63.200 0.028 0.000 0.822 299 S HN 0.659 nan 8.310 nan 0.000 0.465 300 Q N 1.081 120.793 119.800 -0.146 0.000 2.016 300 Q HA -0.107 4.232 4.340 -0.002 0.000 0.200 300 Q C 1.391 177.303 176.000 -0.146 0.000 0.978 300 Q CA 1.332 57.028 55.803 -0.180 0.000 0.833 300 Q CB -0.134 28.430 28.738 -0.291 0.000 0.895 300 Q HN 0.382 nan 8.270 nan 0.000 0.427 301 L N 0.239 121.313 121.223 -0.248 0.000 2.043 301 L HA -0.216 4.124 4.340 -0.002 0.000 0.212 301 L C 2.203 179.077 176.870 0.006 0.000 1.075 301 L CA 1.762 56.460 54.840 -0.235 0.000 0.752 301 L CB -1.369 40.416 42.059 -0.457 0.000 0.891 301 L HN 0.337 nan 8.230 nan 0.000 0.432 302 Y N -1.145 119.202 120.300 0.078 0.000 2.263 302 Y HA -0.073 4.476 4.550 -0.001 0.000 0.292 302 Y C 2.407 178.290 175.900 -0.029 0.000 1.130 302 Y CA 0.372 58.456 58.100 -0.028 0.000 1.179 302 Y CB -0.646 37.726 38.460 -0.147 0.000 0.998 302 Y HN 0.042 nan 8.280 nan 0.000 0.532 303 L N -0.196 121.080 121.223 0.089 0.000 2.131 303 L HA -0.210 4.129 4.340 -0.002 0.000 0.210 303 L C 2.114 179.001 176.870 0.029 0.000 1.092 303 L CA 1.485 56.336 54.840 0.017 0.000 0.759 303 L CB -0.522 41.512 42.059 -0.041 0.000 0.903 303 L HN 0.297 nan 8.230 nan 0.000 0.435 304 E N -0.252 119.997 120.200 0.081 0.000 2.204 304 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 304 E C 2.080 178.709 176.600 0.049 0.000 0.989 304 E CA 1.697 58.146 56.400 0.082 0.000 0.824 304 E CB 0.005 29.862 29.700 0.261 0.000 0.756 304 E HN 0.577 nan 8.360 nan 0.000 0.477 305 T N -2.272 112.362 114.554 0.134 0.000 3.055 305 T HA -0.044 4.305 4.350 -0.002 0.000 0.265 305 T C 1.995 176.712 174.700 0.029 0.000 1.111 305 T CA 0.448 62.617 62.100 0.115 0.000 1.118 305 T CB -0.274 68.694 68.868 0.167 0.000 0.909 305 T HN 0.129 nan 8.240 nan 0.000 0.501 306 C N 1.422 120.724 119.300 0.003 0.000 2.504 306 C HA 0.336 4.795 4.460 -0.002 0.000 0.279 306 C C 2.603 177.566 174.990 -0.045 0.000 1.358 306 C CA -0.294 58.709 59.018 -0.025 0.000 1.747 306 C CB -1.038 26.682 27.740 -0.033 0.000 2.037 306 C HN 0.792 nan 8.230 nan 0.000 0.503 307 I N 1.468 121.995 120.570 -0.072 0.000 2.315 307 I HA -0.093 4.076 4.170 -0.002 0.000 0.251 307 I C -0.991 175.077 176.117 -0.081 0.000 1.125 307 I CA 1.701 62.941 61.300 -0.100 0.000 1.392 307 I CB -2.107 35.794 38.000 -0.165 0.000 1.065 307 I HN 0.157 nan 8.210 nan 0.000 0.424 308 P HA -0.035 nan 4.420 nan 0.000 0.233 308 P C 1.474 178.774 177.300 0.000 0.000 1.167 308 P CA 1.175 64.260 63.100 -0.026 0.000 0.770 308 P CB 0.152 31.843 31.700 -0.014 0.000 0.837 309 T N -2.163 112.383 114.554 -0.013 0.000 3.058 309 T HA 0.211 4.560 4.350 -0.002 0.000 0.247 309 T C 1.185 175.877 174.700 -0.012 0.000 0.987 309 T CA 0.244 62.339 62.100 -0.008 0.000 1.062 309 T CB -0.266 68.594 68.868 -0.013 0.000 1.048 309 T HN -0.111 nan 8.240 nan 0.000 0.468 310 L N 0.484 121.693 121.223 -0.023 0.000 2.590 310 L HA 0.458 4.797 4.340 -0.002 0.000 0.227 310 L C 1.586 178.432 176.870 -0.039 0.000 1.099 310 L CA 0.270 55.095 54.840 -0.025 0.000 0.872 310 L CB 0.007 42.051 42.059 -0.025 0.000 1.088 310 L HN 0.524 nan 8.230 nan 0.000 0.479 311 G N 0.212 108.983 108.800 -0.048 0.000 2.496 311 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.243 311 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.243 311 G C -0.697 174.126 174.900 -0.129 0.000 1.176 311 G CA -0.353 44.705 45.100 -0.070 0.000 0.940 311 G HN 0.161 nan 8.290 nan 0.000 0.573 312 D N 1.615 121.876 120.400 -0.232 0.000 2.502 312 D HA 0.347 4.986 4.640 -0.002 0.000 0.249 312 D C 0.878 177.012 176.300 -0.277 0.000 1.188 312 D CA 1.351 55.068 54.000 -0.472 0.000 0.890 312 D CB 0.834 41.005 40.800 -1.049 0.000 1.140 312 D HN 1.313 nan 8.370 nan 0.000 0.505 313 V N 0.500 120.373 119.914 -0.067 0.000 2.962 313 V HA 0.871 4.990 4.120 -0.002 0.000 0.313 313 V C -0.752 175.442 176.094 0.167 0.000 1.099 313 V CA -1.126 61.222 62.300 0.080 0.000 0.971 313 V CB 2.039 33.850 31.823 -0.020 0.000 1.028 313 V HN 0.360 nan 8.190 nan 0.000 0.430 314 F N 2.545 122.375 119.950 -0.199 0.000 2.601 314 F HA 0.925 5.451 4.527 -0.002 0.000 0.309 314 F C -0.352 175.279 175.800 -0.282 0.000 1.089 314 F CA -0.614 57.118 58.000 -0.447 0.000 0.940 314 F CB 1.254 39.530 39.000 -1.206 0.000 1.273 314 F HN 0.960 nan 8.300 nan 0.000 0.450 315 C N 2.827 121.847 119.300 -0.467 0.000 2.707 315 C HA 0.861 5.320 4.460 -0.002 0.000 0.313 315 C C -0.681 174.175 174.990 -0.223 0.000 1.209 315 C CA -1.042 57.677 59.018 -0.499 0.000 1.635 315 C CB 1.181 28.738 27.740 -0.306 0.000 2.206 315 C HN 0.927 nan 8.230 nan 0.000 0.485 316 I N 2.788 123.259 120.570 -0.165 0.000 2.411 316 I HA 0.670 4.839 4.170 -0.002 0.000 0.284 316 I C 0.333 176.430 176.117 -0.034 0.000 1.012 316 I CA 0.011 61.318 61.300 0.011 0.000 1.119 316 I CB 1.184 39.257 38.000 0.122 0.000 1.261 316 I HN 1.113 nan 8.210 nan 0.000 0.448 317 A N 5.539 128.339 122.820 -0.033 0.000 2.609 317 A HA 0.676 4.995 4.320 -0.002 0.000 0.291 317 A C -1.301 176.241 177.584 -0.070 0.000 1.096 317 A CA -0.714 51.294 52.037 -0.049 0.000 0.684 317 A CB 1.776 20.736 19.000 -0.067 0.000 1.282 317 A HN 0.476 nan 8.150 nan 0.000 0.412 318 Q N 0.733 120.482 119.800 -0.085 0.000 2.327 318 Q HA 0.555 4.894 4.340 -0.002 0.000 0.254 318 Q C -0.418 175.387 176.000 -0.325 0.000 0.952 318 Q CA 0.243 55.894 55.803 -0.253 0.000 0.884 318 Q CB 1.435 30.001 28.738 -0.288 0.000 1.224 318 Q HN 0.609 nan 8.270 nan 0.000 0.422 319 S N 1.564 116.901 115.700 -0.605 0.000 2.536 319 S HA 0.624 5.093 4.470 -0.002 0.000 0.298 319 S C -1.225 173.038 174.600 -0.562 0.000 1.083 319 S CA -0.539 57.397 58.200 -0.440 0.000 0.995 319 S CB 0.697 63.679 63.200 -0.364 0.000 1.058 319 S HN 0.355 nan 8.310 nan 0.000 0.488 320 Y N 1.763 122.117 120.300 0.092 0.000 2.326 320 Y HA 0.546 5.095 4.550 -0.002 0.000 0.331 320 Y C 0.388 176.523 175.900 0.391 0.000 0.962 320 Y CA -0.901 57.356 58.100 0.261 0.000 1.167 320 Y CB 1.081 39.691 38.460 0.250 0.000 1.148 320 Y HN 0.267 nan 8.280 nan 0.000 0.463 321 R N 2.015 122.843 120.500 0.545 0.000 2.561 321 R HA 0.629 4.969 4.340 -0.002 0.000 0.297 321 R C -0.660 175.801 176.300 0.269 0.000 0.969 321 R CA -1.089 55.219 56.100 0.348 0.000 0.879 321 R CB 1.979 32.467 30.300 0.313 0.000 1.178 321 R HN 0.739 nan 8.270 nan 0.000 0.445 322 A N 3.075 125.793 122.820 -0.171 0.000 3.202 322 A HA 0.134 4.453 4.320 -0.002 0.000 0.258 322 A C 0.070 177.574 177.584 -0.133 0.000 1.572 322 A CA -0.393 51.355 52.037 -0.482 0.000 1.241 322 A CB -0.135 18.306 19.000 -0.931 0.000 1.127 322 A HN 0.447 nan 8.150 nan 0.000 0.648 323 E N 1.062 121.281 120.200 0.032 0.000 2.366 323 E HA -0.013 4.336 4.350 -0.002 0.000 0.266 323 E C 0.725 177.330 176.600 0.007 0.000 1.015 323 E CA 0.128 56.539 56.400 0.017 0.000 0.906 323 E CB 0.747 30.484 29.700 0.063 0.000 0.979 323 E HN 0.740 nan 8.360 nan 0.000 0.443 324 K N 0.482 120.862 120.400 -0.034 0.000 2.486 324 K HA 0.100 4.419 4.320 -0.002 0.000 0.194 324 K C 0.485 177.077 176.600 -0.014 0.000 1.033 324 K CA 0.186 56.464 56.287 -0.015 0.000 1.004 324 K CB 0.438 32.922 32.500 -0.027 0.000 0.798 324 K HN -0.015 nan 8.250 nan 0.000 0.495 325 S N 0.814 116.483 115.700 -0.052 0.000 2.473 325 S HA 0.387 4.856 4.470 -0.002 0.000 0.307 325 S C -0.818 173.741 174.600 -0.068 0.000 1.094 325 S CA -0.912 57.245 58.200 -0.073 0.000 1.070 325 S CB 1.431 64.551 63.200 -0.133 0.000 1.019 325 S HN 0.151 nan 8.310 nan 0.000 0.480 326 R N 1.612 122.075 120.500 -0.061 0.000 2.491 326 R HA 0.561 4.900 4.340 -0.002 0.000 0.283 326 R C 0.092 176.336 176.300 -0.094 0.000 1.072 326 R CA 0.456 56.488 56.100 -0.114 0.000 1.048 326 R CB 0.670 30.882 30.300 -0.146 0.000 0.983 326 R HN 0.539 nan 8.270 nan 0.000 0.450 327 T N 1.189 115.688 114.554 -0.091 0.000 2.792 327 T HA 0.273 4.622 4.350 -0.002 0.000 0.303 327 T C 0.200 174.751 174.700 -0.248 0.000 1.310 327 T CA -0.823 61.233 62.100 -0.073 0.000 1.007 327 T CB 1.345 70.263 68.868 0.083 0.000 1.335 327 T HN 0.559 nan 8.240 nan 0.000 0.504 328 R N 0.724 121.025 120.500 -0.331 0.000 2.319 328 R HA 0.137 4.476 4.340 -0.002 0.000 0.204 328 R C 1.515 177.556 176.300 -0.432 0.000 0.954 328 R CA 0.453 56.145 56.100 -0.680 0.000 1.066 328 R CB 0.072 30.141 30.300 -0.385 0.000 0.991 328 R HN 0.414 nan 8.270 nan 0.000 0.486 329 R N -1.851 118.502 120.500 -0.245 0.000 2.526 329 R HA 0.132 4.471 4.340 -0.002 0.000 0.346 329 R C -0.661 175.437 176.300 -0.336 0.000 0.926 329 R CA -0.306 55.642 56.100 -0.253 0.000 1.147 329 R CB 0.167 30.307 30.300 -0.267 0.000 1.629 329 R HN 0.127 nan 8.270 nan 0.000 0.516 330 H N 1.504 120.504 119.070 -0.116 0.000 2.691 330 H HA 0.392 4.947 4.556 -0.002 0.000 0.281 330 H C -0.688 174.673 175.328 0.054 0.000 1.121 330 H CA -0.344 55.669 56.048 -0.057 0.000 1.254 330 H CB 1.161 30.896 29.762 -0.044 0.000 1.390 330 H HN -0.013 nan 8.280 nan 0.000 0.491 331 L N 1.191 122.514 121.223 0.168 0.000 2.375 331 L HA 0.353 4.693 4.340 -0.002 0.000 0.271 331 L C 1.265 178.336 176.870 0.336 0.000 1.107 331 L CA -0.580 54.442 54.840 0.303 0.000 0.806 331 L CB 1.085 43.302 42.059 0.263 0.000 1.146 331 L HN 0.630 nan 8.230 nan 0.000 0.447 332 A N 1.681 124.729 122.820 0.380 0.000 2.238 332 A HA 0.049 4.368 4.320 -0.002 0.000 0.208 332 A C 0.554 178.356 177.584 0.363 0.000 1.177 332 A CA 0.525 52.819 52.037 0.428 0.000 0.804 332 A CB -0.299 19.000 19.000 0.498 0.000 0.823 332 A HN 0.810 nan 8.150 nan 0.000 0.482 333 E N -0.797 119.546 120.200 0.238 0.000 2.343 333 E HA 0.519 4.868 4.350 -0.002 0.000 0.286 333 E C -1.563 175.096 176.600 0.098 0.000 0.915 333 E CA -0.838 55.551 56.400 -0.018 0.000 0.784 333 E CB 1.001 30.655 29.700 -0.076 0.000 1.251 333 E HN 0.428 nan 8.360 nan 0.000 0.407 334 Y N 0.819 121.032 120.300 -0.145 0.000 2.638 334 Y HA 0.781 5.330 4.550 -0.002 0.000 0.335 334 Y C -1.244 174.630 175.900 -0.043 0.000 1.155 334 Y CA -1.210 56.856 58.100 -0.057 0.000 1.046 334 Y CB 0.850 39.298 38.460 -0.020 0.000 1.303 334 Y HN 0.471 nan 8.280 nan 0.000 0.460 335 A N 1.730 124.626 122.820 0.128 0.000 2.396 335 A HA 0.245 4.564 4.320 -0.002 0.000 0.279 335 A C -1.125 176.584 177.584 0.208 0.000 1.165 335 A CA -0.124 51.964 52.037 0.085 0.000 0.824 335 A CB -0.833 18.246 19.000 0.132 0.000 1.100 335 A HN 0.915 nan 8.150 nan 0.000 0.516 336 H N 2.808 121.834 119.070 -0.073 0.000 2.673 336 H HA 0.438 4.993 4.556 -0.002 0.000 0.293 336 H C -1.026 174.353 175.328 0.086 0.000 1.065 336 H CA -0.770 55.300 56.048 0.036 0.000 1.236 336 H CB 0.828 30.466 29.762 -0.207 0.000 1.389 336 H HN 0.398 nan 8.280 nan 0.000 0.481 337 V N 5.801 125.938 119.914 0.371 0.000 2.405 337 V HA 0.078 4.197 4.120 -0.002 0.000 0.264 337 V C 0.145 176.400 176.094 0.268 0.000 1.048 337 V CA 0.312 62.796 62.300 0.306 0.000 0.966 337 V CB 0.771 32.809 31.823 0.358 0.000 1.015 337 V HN 0.835 nan 8.190 nan 0.000 0.477 338 E N 3.070 123.307 120.200 0.061 0.000 2.248 338 E HA 0.787 5.136 4.350 -0.002 0.000 0.267 338 E C -0.699 175.769 176.600 -0.221 0.000 0.877 338 E CA -0.626 55.702 56.400 -0.121 0.000 0.759 338 E CB 2.321 31.860 29.700 -0.268 0.000 1.182 338 E HN 0.770 nan 8.360 nan 0.000 0.418 339 A N 2.955 125.522 122.820 -0.422 0.000 2.422 339 A HA 0.631 4.950 4.320 -0.002 0.000 0.302 339 A C -1.129 176.286 177.584 -0.282 0.000 1.041 339 A CA -0.597 51.210 52.037 -0.383 0.000 0.708 339 A CB 1.767 20.482 19.000 -0.475 0.000 1.257 339 A HN 0.560 nan 8.150 nan 0.000 0.414 340 E N 0.255 120.408 120.200 -0.078 0.000 2.266 340 E HA 0.706 5.055 4.350 -0.002 0.000 0.268 340 E C -1.504 175.107 176.600 0.018 0.000 0.879 340 E CA -0.241 56.147 56.400 -0.020 0.000 0.762 340 E CB 1.802 31.494 29.700 -0.014 0.000 1.199 340 E HN 0.751 nan 8.360 nan 0.000 0.422 341 C N 5.195 124.520 119.300 0.042 0.000 2.609 341 C HA 0.698 5.158 4.460 -0.002 0.000 0.313 341 C C -2.548 172.444 174.990 0.002 0.000 1.175 341 C CA -1.260 57.764 59.018 0.009 0.000 1.434 341 C CB 1.802 29.586 27.740 0.074 0.000 2.005 341 C HN 0.609 nan 8.230 nan 0.000 0.471 342 P HA 0.567 nan 4.420 nan 0.000 0.290 342 P C -0.845 176.402 177.300 -0.088 0.000 1.283 342 P CA -0.215 62.760 63.100 -0.209 0.000 0.869 342 P CB 0.658 32.158 31.700 -0.333 0.000 1.100 343 F N -0.434 119.499 119.950 -0.028 0.000 2.905 343 F HA -0.214 4.311 4.527 -0.002 0.000 0.311 343 F C 0.449 176.222 175.800 -0.045 0.000 1.005 343 F CA 0.739 58.702 58.000 -0.062 0.000 1.029 343 F CB -2.103 36.861 39.000 -0.060 0.000 1.151 343 F HN 0.273 nan 8.300 nan 0.000 0.805 344 I N -2.830 117.778 120.570 0.063 0.000 3.279 344 I HA 0.934 5.103 4.170 -0.002 0.000 0.315 344 I C 0.066 176.194 176.117 0.018 0.000 1.187 344 I CA -0.740 60.593 61.300 0.055 0.000 0.953 344 I CB 2.516 40.559 38.000 0.072 0.000 1.279 344 I HN 0.036 nan 8.210 nan 0.000 0.465 345 T N -0.472 114.102 114.554 0.033 0.000 2.940 345 T HA 0.432 4.781 4.350 -0.002 0.000 0.288 345 T C 0.618 175.346 174.700 0.047 0.000 1.045 345 T CA -0.694 61.423 62.100 0.029 0.000 1.018 345 T CB 1.805 70.691 68.868 0.030 0.000 1.151 345 T HN 0.786 nan 8.240 nan 0.000 0.529 346 L N 0.693 121.945 121.223 0.049 0.000 2.042 346 L HA -0.048 4.291 4.340 -0.002 0.000 0.210 346 L C 2.009 178.916 176.870 0.061 0.000 1.076 346 L CA 2.068 56.946 54.840 0.063 0.000 0.749 346 L CB -1.019 41.078 42.059 0.062 0.000 0.893 346 L HN 0.747 nan 8.230 nan 0.000 0.432 347 D N -0.263 120.166 120.400 0.049 0.000 2.123 347 D HA -0.193 4.446 4.640 -0.002 0.000 0.196 347 D C 1.746 178.073 176.300 0.044 0.000 0.992 347 D CA 1.552 55.577 54.000 0.041 0.000 0.833 347 D CB -0.183 40.636 40.800 0.032 0.000 0.954 347 D HN 0.465 nan 8.370 nan 0.000 0.455 348 D N 0.533 120.964 120.400 0.052 0.000 2.123 348 D HA -0.145 4.494 4.640 -0.002 0.000 0.196 348 D C 2.222 178.574 176.300 0.086 0.000 0.992 348 D CA 0.357 54.396 54.000 0.064 0.000 0.833 348 D CB -0.323 40.521 40.800 0.072 0.000 0.954 348 D HN 0.155 nan 8.370 nan 0.000 0.455 349 L N 0.579 121.862 121.223 0.101 0.000 1.994 349 L HA -0.138 4.202 4.340 -0.002 0.000 0.208 349 L C 2.345 179.270 176.870 0.091 0.000 1.071 349 L CA 1.573 56.499 54.840 0.143 0.000 0.745 349 L CB -0.592 41.559 42.059 0.154 0.000 0.892 349 L HN -0.024 nan 8.230 nan 0.000 0.431 350 M N -0.895 118.740 119.600 0.057 0.000 2.065 350 M HA -0.257 4.222 4.480 -0.002 0.000 0.259 350 M C 2.136 178.417 176.300 -0.031 0.000 1.069 350 M CA 2.091 57.401 55.300 0.017 0.000 1.110 350 M CB -0.657 31.961 32.600 0.030 0.000 1.328 350 M HN 0.324 nan 8.290 nan 0.000 0.405 351 E N 0.351 120.540 120.200 -0.018 0.000 2.097 351 E HA -0.230 4.119 4.350 -0.002 0.000 0.196 351 E C 1.996 178.560 176.600 -0.060 0.000 1.000 351 E CA 1.338 57.707 56.400 -0.053 0.000 0.804 351 E CB -0.192 29.498 29.700 -0.016 0.000 0.740 351 E HN 0.503 nan 8.360 nan 0.000 0.454 352 K N 0.418 120.826 120.400 0.013 0.000 2.057 352 K HA -0.100 4.219 4.320 -0.002 0.000 0.207 352 K C 2.156 178.708 176.600 -0.081 0.000 1.049 352 K CA 0.970 57.298 56.287 0.069 0.000 0.931 352 K CB -0.071 32.576 32.500 0.246 0.000 0.714 352 K HN 0.131 nan 8.250 nan 0.000 0.440 353 I N 0.952 121.388 120.570 -0.223 0.000 2.439 353 I HA -0.230 3.939 4.170 -0.002 0.000 0.251 353 I C 2.575 178.509 176.117 -0.304 0.000 1.139 353 I CA 1.030 62.070 61.300 -0.433 0.000 1.438 353 I CB -0.158 37.607 38.000 -0.391 0.000 1.085 353 I HN 0.286 nan 8.210 nan 0.000 0.427 354 E N 1.260 121.279 120.200 -0.302 0.000 2.106 354 E HA -0.304 4.045 4.350 -0.002 0.000 0.192 354 E C 2.008 178.327 176.600 -0.468 0.000 0.984 354 E CA 1.512 57.579 56.400 -0.555 0.000 0.806 354 E CB 0.092 29.312 29.700 -0.801 0.000 0.750 354 E HN 0.391 nan 8.360 nan 0.000 0.458 355 E N 0.704 120.715 120.200 -0.314 0.000 2.046 355 E HA -0.170 4.179 4.350 -0.002 0.000 0.190 355 E C 2.120 178.476 176.600 -0.406 0.000 0.982 355 E CA 0.985 57.232 56.400 -0.254 0.000 0.800 355 E CB -0.533 29.111 29.700 -0.093 0.000 0.756 355 E HN 0.315 nan 8.360 nan 0.000 0.449 356 L N 0.142 121.089 121.223 -0.460 0.000 2.010 356 L HA -0.210 4.130 4.340 -0.002 0.000 0.219 356 L C 2.259 178.814 176.870 -0.524 0.000 1.077 356 L CA 2.018 56.407 54.840 -0.751 0.000 0.773 356 L CB -0.797 41.015 42.059 -0.413 0.000 0.892 356 L HN 0.175 nan 8.230 nan 0.000 0.436 357 V N -1.336 118.414 119.914 -0.273 0.000 2.358 357 V HA -0.295 3.824 4.120 -0.002 0.000 0.246 357 V C 2.503 178.658 176.094 0.102 0.000 1.047 357 V CA 1.853 64.146 62.300 -0.011 0.000 1.035 357 V CB -0.618 31.247 31.823 0.070 0.000 0.658 357 V HN 0.678 nan 8.190 nan 0.000 0.452 358 C N -0.191 119.098 119.300 -0.018 0.000 2.464 358 C HA -0.030 4.429 4.460 -0.002 0.000 0.278 358 C C 2.448 177.435 174.990 -0.005 0.000 1.375 358 C CA 0.825 59.874 59.018 0.052 0.000 1.761 358 C CB -0.741 26.978 27.740 -0.035 0.000 1.944 358 C HN 0.680 nan 8.230 nan 0.000 0.509 359 D N 0.334 120.638 120.400 -0.159 0.000 2.271 359 D HA -0.060 4.579 4.640 -0.002 0.000 0.206 359 D C 2.056 178.281 176.300 -0.125 0.000 0.967 359 D CA 1.098 55.007 54.000 -0.152 0.000 0.867 359 D CB 0.060 40.723 40.800 -0.227 0.000 0.960 359 D HN 0.278 nan 8.370 nan 0.000 0.509 360 T N -0.541 113.905 114.554 -0.180 0.000 2.674 360 T HA -0.131 4.218 4.350 -0.002 0.000 0.265 360 T C 2.081 176.842 174.700 0.102 0.000 1.039 360 T CA 1.320 63.379 62.100 -0.069 0.000 1.150 360 T CB -0.467 68.325 68.868 -0.127 0.000 0.864 360 T HN -0.029 nan 8.240 nan 0.000 0.427 361 V N 2.476 122.524 119.914 0.223 0.000 2.252 361 V HA -0.237 3.882 4.120 -0.002 0.000 0.249 361 V C 2.394 178.577 176.094 0.149 0.000 1.056 361 V CA 1.993 64.438 62.300 0.243 0.000 1.022 361 V CB -0.681 31.376 31.823 0.390 0.000 0.641 361 V HN 0.465 nan 8.190 nan 0.000 0.445 362 D N -0.362 120.107 120.400 0.115 0.000 2.182 362 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 362 D C 2.370 178.706 176.300 0.060 0.000 0.986 362 D CA 1.300 55.349 54.000 0.081 0.000 0.847 362 D CB -0.260 40.573 40.800 0.055 0.000 0.942 362 D HN 0.441 nan 8.370 nan 0.000 0.467 363 R N -0.380 120.149 120.500 0.048 0.000 2.119 363 R HA 0.011 4.350 4.340 -0.002 0.000 0.222 363 R C 2.154 178.478 176.300 0.040 0.000 1.088 363 R CA 0.181 56.304 56.100 0.039 0.000 0.984 363 R CB -0.098 30.219 30.300 0.028 0.000 0.884 363 R HN 0.083 nan 8.270 nan 0.000 0.447 364 L N 0.479 121.730 121.223 0.047 0.000 2.056 364 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 364 L C 1.968 178.855 176.870 0.028 0.000 1.078 364 L CA 1.607 56.467 54.840 0.034 0.000 0.749 364 L CB -0.308 41.768 42.059 0.029 0.000 0.901 364 L HN 0.147 nan 8.230 nan 0.000 0.433 365 L N -1.334 119.915 121.223 0.043 0.000 2.376 365 L HA -0.066 4.273 4.340 -0.002 0.000 0.219 365 L C 2.266 179.160 176.870 0.040 0.000 1.133 365 L CA 0.695 55.563 54.840 0.047 0.000 0.816 365 L CB -0.606 41.500 42.059 0.079 0.000 0.933 365 L HN 0.238 nan 8.230 nan 0.000 0.449 366 A N -1.462 121.381 122.820 0.038 0.000 2.178 366 A HA -0.066 4.254 4.320 -0.002 0.000 0.211 366 A C 0.861 178.461 177.584 0.027 0.000 1.157 366 A CA 0.081 52.137 52.037 0.032 0.000 0.780 366 A CB -0.143 18.877 19.000 0.034 0.000 0.828 366 A HN 0.255 nan 8.150 nan 0.000 0.476 367 D N 0.182 120.597 120.400 0.025 0.000 2.339 367 D HA 0.148 4.787 4.640 -0.002 0.000 0.241 367 D C 0.781 177.092 176.300 0.017 0.000 1.183 367 D CA -0.073 53.939 54.000 0.021 0.000 0.859 367 D CB 1.138 41.950 40.800 0.020 0.000 1.067 367 D HN 0.144 nan 8.370 nan 0.000 0.484 368 E N 3.361 123.570 120.200 0.016 0.000 2.110 368 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 368 E C 1.491 178.098 176.600 0.011 0.000 0.988 368 E CA 1.240 57.648 56.400 0.013 0.000 0.804 368 E CB 0.045 29.752 29.700 0.011 0.000 0.745 368 E HN 0.732 nan 8.360 nan 0.000 0.458 369 E N -0.642 119.564 120.200 0.011 0.000 2.031 369 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 369 E C 1.928 178.532 176.600 0.007 0.000 0.994 369 E CA 1.157 57.562 56.400 0.009 0.000 0.800 369 E CB -0.228 29.478 29.700 0.009 0.000 0.752 369 E HN 0.298 nan 8.360 nan 0.000 0.447 370 A N 1.532 124.356 122.820 0.006 0.000 1.902 370 A HA -0.200 4.119 4.320 -0.002 0.000 0.217 370 A C 2.146 179.725 177.584 -0.008 0.000 1.181 370 A CA 1.516 53.553 52.037 -0.000 0.000 0.623 370 A CB -0.503 18.499 19.000 0.003 0.000 0.818 370 A HN 0.116 nan 8.150 nan 0.000 0.443 371 K N 0.147 120.547 120.400 0.000 0.000 2.032 371 K HA -0.194 4.126 4.320 -0.002 0.000 0.209 371 K C 2.008 178.611 176.600 0.004 0.000 1.048 371 K CA 1.936 58.224 56.287 0.002 0.000 0.927 371 K CB -0.269 32.240 32.500 0.015 0.000 0.712 371 K HN 0.495 nan 8.250 nan 0.000 0.441 372 K N 0.536 120.941 120.400 0.009 0.000 2.063 372 K HA -0.111 4.209 4.320 -0.002 0.000 0.208 372 K C 2.295 178.910 176.600 0.024 0.000 1.048 372 K CA 1.298 57.594 56.287 0.014 0.000 0.928 372 K CB -0.152 32.354 32.500 0.009 0.000 0.713 372 K HN 0.140 nan 8.250 nan 0.000 0.442 373 L N 0.511 121.743 121.223 0.015 0.000 1.989 373 L HA -0.230 4.109 4.340 -0.002 0.000 0.211 373 L C 2.494 179.385 176.870 0.035 0.000 1.071 373 L CA 0.859 55.714 54.840 0.026 0.000 0.749 373 L CB -0.509 41.556 42.059 0.009 0.000 0.890 373 L HN 0.193 nan 8.230 nan 0.000 0.431 374 L N 0.011 121.222 121.223 -0.021 0.000 2.046 374 L HA -0.215 4.124 4.340 -0.002 0.000 0.208 374 L C 2.423 179.266 176.870 -0.045 0.000 1.077 374 L CA 1.712 56.506 54.840 -0.077 0.000 0.747 374 L CB -0.526 41.437 42.059 -0.161 0.000 0.896 374 L HN 0.201 nan 8.230 nan 0.000 0.432 375 E N -1.468 118.728 120.200 -0.006 0.000 2.130 375 E HA -0.348 4.001 4.350 -0.002 0.000 0.196 375 E C 2.049 178.664 176.600 0.025 0.000 0.998 375 E CA 1.592 57.999 56.400 0.012 0.000 0.806 375 E CB -0.170 29.545 29.700 0.025 0.000 0.738 375 E HN 0.701 nan 8.360 nan 0.000 0.459 376 H N -0.080 118.963 119.070 -0.045 0.000 2.363 376 H HA -0.009 4.546 4.556 -0.002 0.000 0.301 376 H C 1.896 177.191 175.328 -0.055 0.000 1.074 376 H CA 1.279 57.298 56.048 -0.049 0.000 1.354 376 H CB 0.142 29.874 29.762 -0.049 0.000 1.397 376 H HN 0.053 nan 8.280 nan 0.000 0.516 377 I N -0.044 120.481 120.570 -0.075 0.000 2.480 377 I HA -0.079 4.090 4.170 -0.002 0.000 0.251 377 I C 0.352 176.380 176.117 -0.148 0.000 1.124 377 I CA 0.733 61.953 61.300 -0.133 0.000 1.444 377 I CB -0.335 37.640 38.000 -0.041 0.000 1.098 377 I HN 0.316 nan 8.210 nan 0.000 0.428 378 N N 0.804 119.429 118.700 -0.123 0.000 2.752 378 N HA 0.200 4.939 4.740 -0.002 0.000 0.260 378 N C -2.112 173.362 175.510 -0.061 0.000 1.562 378 N CA -1.653 51.331 53.050 -0.110 0.000 0.788 378 N CB 0.924 39.319 38.487 -0.153 0.000 1.192 378 N HN -0.129 nan 8.380 nan 0.000 0.503 379 P HA -0.064 nan 4.420 nan 0.000 0.221 379 P C 0.375 177.665 177.300 -0.016 0.000 1.145 379 P CA 1.179 64.257 63.100 -0.037 0.000 0.795 379 P CB 0.348 32.015 31.700 -0.055 0.000 0.775 380 K N -1.748 118.638 120.400 -0.022 0.000 2.417 380 K HA 0.104 4.423 4.320 -0.002 0.000 0.196 380 K C 0.276 176.863 176.600 -0.022 0.000 1.023 380 K CA -0.470 55.799 56.287 -0.030 0.000 1.122 380 K CB -0.289 32.181 32.500 -0.050 0.000 0.850 380 K HN 0.106 nan 8.250 nan 0.000 0.521 381 F N 2.664 122.529 119.950 -0.142 0.000 2.529 381 F HA 0.002 4.528 4.527 -0.002 0.000 0.365 381 F C 0.209 175.940 175.800 -0.115 0.000 1.102 381 F CA 0.274 58.170 58.000 -0.173 0.000 1.271 381 F CB 0.512 39.374 39.000 -0.230 0.000 1.120 381 F HN -0.049 nan 8.300 nan 0.000 0.579 382 Q N 6.536 125.822 119.800 -0.857 0.000 2.377 382 Q HA 0.383 4.722 4.340 -0.002 0.000 0.271 382 Q C -2.509 172.838 176.000 -1.089 0.000 1.077 382 Q CA -2.134 53.282 55.803 -0.646 0.000 0.820 382 Q CB 1.799 30.331 28.738 -0.343 0.000 1.347 382 Q HN 0.392 nan 8.270 nan 0.000 0.444 383 P HA 0.086 nan 4.420 nan 0.000 0.268 383 P C -2.278 174.964 177.300 -0.097 0.000 1.205 383 P CA -0.737 62.282 63.100 -0.136 0.000 0.771 383 P CB -0.266 31.481 31.700 0.077 0.000 0.858 384 P HA 0.023 nan 4.420 nan 0.000 0.268 384 P C -0.255 177.127 177.300 0.137 0.000 1.208 384 P CA 0.218 63.388 63.100 0.116 0.000 0.777 384 P CB 0.612 32.460 31.700 0.246 0.000 0.875 385 E N 2.167 122.420 120.200 0.088 0.000 2.373 385 E HA 0.264 4.613 4.350 -0.002 0.000 0.263 385 E C 0.274 177.002 176.600 0.214 0.000 1.073 385 E CA -0.101 56.358 56.400 0.098 0.000 0.894 385 E CB 0.872 30.595 29.700 0.039 0.000 1.008 385 E HN 0.410 nan 8.360 nan 0.000 0.420 386 R N 1.398 121.982 120.500 0.140 0.000 2.686 386 R HA 0.497 4.837 4.340 -0.002 0.000 0.283 386 R C -2.177 174.161 176.300 0.064 0.000 0.978 386 R CA -1.671 54.500 56.100 0.119 0.000 0.897 386 R CB 1.085 31.393 30.300 0.014 0.000 1.192 386 R HN 0.368 nan 8.270 nan 0.000 0.457 387 P HA 0.332 nan 4.420 nan 0.000 0.282 387 P C -0.860 176.571 177.300 0.218 0.000 1.259 387 P CA -0.635 62.502 63.100 0.061 0.000 0.826 387 P CB 0.473 32.184 31.700 0.019 0.000 1.064 388 F N 0.642 120.568 119.950 -0.041 0.000 2.529 388 F HA 0.066 4.592 4.527 -0.002 0.000 0.365 388 F C 1.096 176.867 175.800 -0.048 0.000 1.102 388 F CA -1.179 56.789 58.000 -0.054 0.000 1.271 388 F CB -0.504 38.453 39.000 -0.072 0.000 1.120 388 F HN 0.153 nan 8.300 nan 0.000 0.579 389 L N 4.745 126.023 121.223 0.092 0.000 2.653 389 L HA -0.034 4.305 4.340 -0.002 0.000 0.288 389 L C -0.070 176.817 176.870 0.028 0.000 1.243 389 L CA 0.409 55.261 54.840 0.020 0.000 0.906 389 L CB -0.137 41.891 42.059 -0.053 0.000 1.154 389 L HN 0.502 nan 8.230 nan 0.000 0.498 390 R N 5.449 125.960 120.500 0.019 0.000 2.532 390 R HA 0.760 5.099 4.340 -0.002 0.000 0.295 390 R C -0.675 175.613 176.300 -0.020 0.000 0.968 390 R CA -0.286 55.819 56.100 0.009 0.000 0.916 390 R CB 1.468 31.779 30.300 0.019 0.000 1.124 390 R HN 0.821 nan 8.270 nan 0.000 0.463 391 M N 1.016 120.592 119.600 -0.040 0.000 2.284 391 M HA 0.301 4.780 4.480 -0.002 0.000 0.281 391 M C -1.247 175.000 176.300 -0.088 0.000 1.083 391 M CA -0.406 54.854 55.300 -0.066 0.000 0.965 391 M CB 1.964 34.500 32.600 -0.108 0.000 1.717 391 M HN 0.567 nan 8.290 nan 0.000 0.479 392 E N 1.455 121.612 120.200 -0.072 0.000 2.349 392 E HA 0.090 4.439 4.350 -0.002 0.000 0.262 392 E C -0.097 176.427 176.600 -0.126 0.000 1.088 392 E CA -0.082 56.268 56.400 -0.083 0.000 0.899 392 E CB 1.129 30.819 29.700 -0.016 0.000 1.044 392 E HN 0.679 nan 8.360 nan 0.000 0.420 393 Y N 4.018 124.104 120.300 -0.357 0.000 2.114 393 Y HA -0.332 4.217 4.550 -0.001 0.000 0.282 393 Y C 2.056 177.886 175.900 -0.117 0.000 1.165 393 Y CA 2.580 60.451 58.100 -0.381 0.000 1.148 393 Y CB -0.016 38.119 38.460 -0.540 0.000 0.972 393 Y HN 0.553 nan 8.280 nan 0.000 0.504 394 K N -0.507 119.958 120.400 0.108 0.000 2.074 394 K HA -0.222 4.098 4.320 -0.002 0.000 0.209 394 K C 1.453 178.057 176.600 0.006 0.000 1.048 394 K CA 2.139 58.523 56.287 0.162 0.000 0.926 394 K CB -0.485 32.156 32.500 0.235 0.000 0.713 394 K HN 0.307 nan 8.250 nan 0.000 0.444 395 D N 0.946 121.332 120.400 -0.022 0.000 2.234 395 D HA -0.010 4.630 4.640 -0.002 0.000 0.205 395 D C 2.033 178.323 176.300 -0.016 0.000 0.962 395 D CA 1.270 55.270 54.000 -0.000 0.000 0.855 395 D CB -0.064 40.741 40.800 0.008 0.000 0.951 395 D HN 0.432 nan 8.370 nan 0.000 0.500 396 A N 1.224 123.961 122.820 -0.138 0.000 1.969 396 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 396 A C 2.140 179.599 177.584 -0.209 0.000 1.169 396 A CA 0.635 52.561 52.037 -0.185 0.000 0.635 396 A CB -0.350 18.485 19.000 -0.275 0.000 0.810 396 A HN 0.088 nan 8.150 nan 0.000 0.445 397 I N -0.182 120.203 120.570 -0.309 0.000 2.315 397 I HA -0.171 3.998 4.170 -0.002 0.000 0.248 397 I C 2.232 178.321 176.117 -0.047 0.000 1.117 397 I CA 1.431 62.591 61.300 -0.233 0.000 1.404 397 I CB -1.105 36.785 38.000 -0.183 0.000 1.071 397 I HN 0.358 nan 8.210 nan 0.000 0.419 398 K N -0.291 120.120 120.400 0.017 0.000 2.002 398 K HA -0.240 4.079 4.320 -0.002 0.000 0.209 398 K C 2.101 178.759 176.600 0.097 0.000 1.048 398 K CA 1.808 58.128 56.287 0.056 0.000 0.930 398 K CB -0.344 32.193 32.500 0.061 0.000 0.714 398 K HN 0.248 nan 8.250 nan 0.000 0.438 399 W N 1.650 122.932 121.300 -0.031 0.000 2.317 399 W HA -0.258 4.401 4.660 -0.002 0.000 0.318 399 W C 1.619 178.200 176.519 0.103 0.000 1.227 399 W CA 1.599 58.985 57.345 0.068 0.000 1.269 399 W CB -0.312 29.140 29.460 -0.014 0.000 1.155 399 W HN -0.003 nan 8.180 nan 0.000 0.484 400 L N 0.057 121.470 121.223 0.317 0.000 2.042 400 L HA -0.300 4.039 4.340 -0.002 0.000 0.210 400 L C 2.625 179.495 176.870 0.000 0.000 1.076 400 L CA 1.806 56.684 54.840 0.064 0.000 0.749 400 L CB -1.057 40.649 42.059 -0.588 0.000 0.893 400 L HN 0.112 nan 8.230 nan 0.000 0.432 401 Q N -0.635 119.171 119.800 0.011 0.000 2.084 401 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 401 Q C 2.181 178.151 176.000 -0.050 0.000 0.978 401 Q CA 1.416 57.239 55.803 0.033 0.000 0.844 401 Q CB -0.102 28.668 28.738 0.053 0.000 0.898 401 Q HN 0.443 nan 8.270 nan 0.000 0.426 402 E N 0.031 120.162 120.200 -0.115 0.000 2.150 402 E HA -0.168 4.181 4.350 -0.002 0.000 0.193 402 E C 0.775 177.097 176.600 -0.463 0.000 0.985 402 E CA 0.808 57.047 56.400 -0.269 0.000 0.814 402 E CB 0.177 29.683 29.700 -0.323 0.000 0.752 402 E HN 0.499 nan 8.360 nan 0.000 0.466 403 H N 0.179 119.008 119.070 -0.401 0.000 2.526 403 H HA 0.190 4.745 4.556 -0.002 0.000 0.274 403 H C 0.043 175.253 175.328 -0.196 0.000 0.999 403 H CA 0.134 55.963 56.048 -0.365 0.000 1.157 403 H CB 0.202 29.595 29.762 -0.616 0.000 1.407 403 H HN 0.099 nan 8.280 nan 0.000 0.568 404 N N 0.147 118.807 118.700 -0.067 0.000 2.693 404 N HA -0.171 4.568 4.740 -0.002 0.000 0.249 404 N C -0.135 175.360 175.510 -0.026 0.000 1.119 404 N CA 0.946 53.978 53.050 -0.030 0.000 0.717 404 N CB -1.493 36.970 38.487 -0.040 0.000 1.071 404 N HN 0.358 nan 8.380 nan 0.000 0.555 405 V N -1.085 118.808 119.914 -0.034 0.000 2.583 405 V HA 0.296 4.415 4.120 -0.002 0.000 0.287 405 V C 0.795 176.968 176.094 0.132 0.000 1.051 405 V CA -0.493 61.752 62.300 -0.092 0.000 1.010 405 V CB 1.295 32.958 31.823 -0.267 0.000 0.988 405 V HN 0.111 nan 8.190 nan 0.000 0.478 406 E N 4.047 124.281 120.200 0.056 0.000 2.318 406 E HA 0.299 4.648 4.350 -0.002 0.000 0.265 406 E C -0.229 176.397 176.600 0.044 0.000 1.069 406 E CA -0.593 55.837 56.400 0.050 0.000 0.893 406 E CB 0.874 30.569 29.700 -0.009 0.000 1.076 406 E HN 0.988 nan 8.360 nan 0.000 0.414 407 N N 0.401 119.004 118.700 -0.161 0.000 2.460 407 N HA -0.086 4.653 4.740 -0.002 0.000 0.296 407 N C 0.604 176.019 175.510 -0.157 0.000 1.319 407 N CA -0.156 52.751 53.050 -0.238 0.000 0.945 407 N CB -0.025 38.185 38.487 -0.460 0.000 1.096 407 N HN 0.628 nan 8.380 nan 0.000 0.538 408 E N -1.434 118.598 120.200 -0.279 0.000 2.479 408 E HA 0.057 4.406 4.350 -0.002 0.000 0.193 408 E C -0.054 176.160 176.600 -0.642 0.000 1.049 408 E CA 0.155 56.285 56.400 -0.450 0.000 0.870 408 E CB -0.465 28.904 29.700 -0.553 0.000 0.944 408 E HN 0.503 nan 8.360 nan 0.000 0.492 409 F N 0.455 120.355 119.950 -0.082 0.000 2.678 409 F HA 0.408 4.934 4.527 -0.001 0.000 0.305 409 F C 1.466 177.229 175.800 -0.061 0.000 1.090 409 F CA 0.145 58.105 58.000 -0.067 0.000 1.272 409 F CB 1.331 40.287 39.000 -0.073 0.000 1.060 409 F HN 0.169 nan 8.300 nan 0.000 0.576 410 G N 0.753 109.580 108.800 0.044 0.000 2.130 410 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.216 410 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.216 410 G C -0.330 174.580 174.900 0.016 0.000 0.999 410 G CA -0.453 44.658 45.100 0.017 0.000 0.686 410 G HN 0.255 nan 8.290 nan 0.000 0.515 411 N N -0.223 118.483 118.700 0.010 0.000 2.335 411 N HA 0.603 5.342 4.740 -0.002 0.000 0.304 411 N C -0.112 175.371 175.510 -0.044 0.000 1.135 411 N CA -0.241 52.804 53.050 -0.009 0.000 0.817 411 N CB 1.588 40.073 38.487 -0.005 0.000 1.294 411 N HN 0.069 nan 8.380 nan 0.000 0.497 412 T N 0.754 115.307 114.554 -0.001 0.000 2.898 412 T HA 0.285 4.635 4.350 -0.002 0.000 0.301 412 T C 0.103 174.835 174.700 0.053 0.000 1.049 412 T CA -0.096 62.042 62.100 0.063 0.000 1.095 412 T CB -0.059 68.853 68.868 0.074 0.000 0.976 412 T HN 0.142 nan 8.240 nan 0.000 0.539 413 F N 2.240 122.213 119.950 0.038 0.000 2.572 413 F HA 0.172 4.698 4.527 -0.002 0.000 0.370 413 F C 1.464 177.300 175.800 0.061 0.000 1.103 413 F CA 0.232 58.263 58.000 0.053 0.000 1.286 413 F CB 0.601 39.627 39.000 0.044 0.000 1.105 413 F HN 0.345 nan 8.300 nan 0.000 0.583 414 T N 4.175 118.837 114.554 0.181 0.000 2.797 414 T HA 0.143 4.492 4.350 -0.002 0.000 0.279 414 T C -0.852 174.000 174.700 0.254 0.000 0.991 414 T CA -0.436 61.774 62.100 0.183 0.000 0.979 414 T CB 0.396 69.328 68.868 0.107 0.000 0.943 414 T HN 0.383 nan 8.240 nan 0.000 0.444 415 Y N 2.408 122.804 120.300 0.159 0.000 2.810 415 Y HA 0.268 4.817 4.550 -0.002 0.000 0.332 415 Y C 1.322 177.374 175.900 0.252 0.000 1.243 415 Y CA 1.893 60.116 58.100 0.205 0.000 1.537 415 Y CB -0.031 38.521 38.460 0.153 0.000 1.265 415 Y HN 0.939 nan 8.280 nan 0.000 0.572 416 G N 3.515 112.236 108.800 -0.132 0.000 2.307 416 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.210 416 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.210 416 G C 0.087 175.027 174.900 0.066 0.000 1.005 416 G CA 0.058 45.117 45.100 -0.068 0.000 0.634 416 G HN 0.878 nan 8.290 nan 0.000 0.496 417 E N 1.128 121.434 120.200 0.175 0.000 2.342 417 E HA 0.542 4.891 4.350 -0.002 0.000 0.257 417 E C -0.664 176.100 176.600 0.273 0.000 1.150 417 E CA -0.304 56.193 56.400 0.161 0.000 0.926 417 E CB 0.999 30.756 29.700 0.095 0.000 1.074 417 E HN 0.096 nan 8.360 nan 0.000 0.449 418 D N 0.755 121.279 120.400 0.207 0.000 2.304 418 D HA 0.156 4.795 4.640 -0.002 0.000 0.250 418 D C -0.614 175.883 176.300 0.328 0.000 1.107 418 D CA -0.428 53.718 54.000 0.243 0.000 0.885 418 D CB 0.660 41.541 40.800 0.133 0.000 1.192 418 D HN 0.418 nan 8.370 nan 0.000 0.436 419 I N 3.533 124.348 120.570 0.408 0.000 2.278 419 I HA 0.303 4.472 4.170 -0.002 0.000 0.296 419 I C 0.888 177.161 176.117 0.260 0.000 1.121 419 I CA -0.676 60.885 61.300 0.436 0.000 1.267 419 I CB 0.496 38.683 38.000 0.312 0.000 1.447 419 I HN 0.393 nan 8.210 nan 0.000 0.509 420 A N 5.119 128.068 122.820 0.215 0.000 2.346 420 A HA 0.089 4.408 4.320 -0.002 0.000 0.255 420 A C 1.551 179.200 177.584 0.109 0.000 1.113 420 A CA -0.102 52.006 52.037 0.117 0.000 0.798 420 A CB 0.308 19.337 19.000 0.047 0.000 1.073 420 A HN 0.831 nan 8.150 nan 0.000 0.502 421 E N -0.100 120.145 120.200 0.076 0.000 2.082 421 E HA -0.303 4.046 4.350 -0.002 0.000 0.215 421 E C 2.049 178.690 176.600 0.069 0.000 1.048 421 E CA 2.219 58.659 56.400 0.066 0.000 0.869 421 E CB -0.342 29.398 29.700 0.067 0.000 0.773 421 E HN 0.740 nan 8.360 nan 0.000 0.466 422 A N 1.065 123.925 122.820 0.067 0.000 1.851 422 A HA -0.156 4.163 4.320 -0.002 0.000 0.216 422 A C 2.492 180.162 177.584 0.143 0.000 1.195 422 A CA 2.535 54.623 52.037 0.086 0.000 0.622 422 A CB -1.233 17.801 19.000 0.056 0.000 0.831 422 A HN 0.498 nan 8.150 nan 0.000 0.444 423 A N -0.532 122.381 122.820 0.155 0.000 1.892 423 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 423 A C 2.089 179.763 177.584 0.151 0.000 1.188 423 A CA 2.102 54.254 52.037 0.192 0.000 0.631 423 A CB -0.707 18.495 19.000 0.337 0.000 0.822 423 A HN 0.710 nan 8.150 nan 0.000 0.447 424 E N -0.447 119.819 120.200 0.110 0.000 2.058 424 E HA -0.245 4.104 4.350 -0.002 0.000 0.194 424 E C 2.327 178.934 176.600 0.011 0.000 0.997 424 E CA 1.281 57.706 56.400 0.042 0.000 0.801 424 E CB -0.154 29.579 29.700 0.054 0.000 0.746 424 E HN 0.603 nan 8.360 nan 0.000 0.450 425 R N -0.510 120.017 120.500 0.046 0.000 2.083 425 R HA -0.168 4.171 4.340 -0.002 0.000 0.237 425 R C 2.396 178.719 176.300 0.039 0.000 1.137 425 R CA 1.699 57.815 56.100 0.026 0.000 0.951 425 R CB -0.541 29.784 30.300 0.042 0.000 0.851 425 R HN 0.269 nan 8.270 nan 0.000 0.434 426 F N 1.194 121.126 119.950 -0.029 0.000 2.161 426 F HA -0.263 4.263 4.527 -0.002 0.000 0.300 426 F C 2.427 178.187 175.800 -0.066 0.000 1.089 426 F CA 1.737 59.736 58.000 -0.001 0.000 1.282 426 F CB -0.064 38.978 39.000 0.071 0.000 1.010 426 F HN -0.029 nan 8.300 nan 0.000 0.485 427 M N -0.529 119.077 119.600 0.010 0.000 2.098 427 M HA -0.153 4.326 4.480 -0.002 0.000 0.262 427 M C 1.997 177.987 176.300 -0.516 0.000 1.072 427 M CA 2.221 57.194 55.300 -0.545 0.000 1.133 427 M CB -0.504 31.650 32.600 -0.743 0.000 1.344 427 M HN 0.069 nan 8.290 nan 0.000 0.414 428 T N 0.907 115.267 114.554 -0.323 0.000 2.720 428 T HA -0.169 4.180 4.350 -0.002 0.000 0.268 428 T C 1.268 175.834 174.700 -0.224 0.000 1.037 428 T CA 1.789 63.732 62.100 -0.261 0.000 1.144 428 T CB -0.627 68.135 68.868 -0.176 0.000 0.864 428 T HN 0.452 nan 8.240 nan 0.000 0.444 429 D N 0.716 120.996 120.400 -0.200 0.000 2.144 429 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 429 D C 2.359 178.533 176.300 -0.211 0.000 0.978 429 D CA 1.076 54.968 54.000 -0.180 0.000 0.833 429 D CB -0.534 40.166 40.800 -0.167 0.000 0.961 429 D HN 0.329 nan 8.370 nan 0.000 0.470 430 T N 0.947 115.332 114.554 -0.282 0.000 2.737 430 T HA -0.012 4.337 4.350 -0.002 0.000 0.265 430 T C 2.228 176.860 174.700 -0.113 0.000 1.038 430 T CA 0.458 62.431 62.100 -0.211 0.000 1.144 430 T CB -0.101 68.676 68.868 -0.152 0.000 0.866 430 T HN 0.126 nan 8.240 nan 0.000 0.434 431 I N 1.033 121.501 120.570 -0.170 0.000 2.315 431 I HA -0.111 4.058 4.170 -0.002 0.000 0.248 431 I C 1.047 177.088 176.117 -0.126 0.000 1.117 431 I CA 0.476 61.691 61.300 -0.142 0.000 1.404 431 I CB -0.268 37.575 38.000 -0.261 0.000 1.071 431 I HN 0.258 nan 8.210 nan 0.000 0.419 432 N N 1.936 120.548 118.700 -0.148 0.000 2.758 432 N HA -0.190 4.549 4.740 -0.002 0.000 0.248 432 N C -0.735 174.703 175.510 -0.120 0.000 1.076 432 N CA 0.958 53.937 53.050 -0.118 0.000 0.696 432 N CB -0.724 37.708 38.487 -0.091 0.000 0.979 432 N HN 0.610 nan 8.380 nan 0.000 0.550 433 K N -2.392 117.912 120.400 -0.160 0.000 2.578 433 K HA 0.605 4.924 4.320 -0.002 0.000 0.287 433 K C -3.169 173.255 176.600 -0.293 0.000 1.010 433 K CA -1.935 54.231 56.287 -0.202 0.000 0.889 433 K CB 0.804 33.191 32.500 -0.189 0.000 1.514 433 K HN -0.228 nan 8.250 nan 0.000 0.424 434 P HA 0.091 nan 4.420 nan 0.000 0.265 434 P C -0.870 176.171 177.300 -0.431 0.000 1.187 434 P CA 0.273 62.987 63.100 -0.644 0.000 0.766 434 P CB 0.279 31.080 31.700 -1.499 0.000 0.820 435 I N 3.149 123.548 120.570 -0.284 0.000 2.500 435 I HA 0.212 4.381 4.170 -0.002 0.000 0.286 435 I C -0.148 175.927 176.117 -0.070 0.000 1.063 435 I CA -0.671 60.532 61.300 -0.162 0.000 1.062 435 I CB 1.641 39.535 38.000 -0.176 0.000 1.223 435 I HN 0.069 nan 8.210 nan 0.000 0.435 436 L N 6.739 127.965 121.223 0.004 0.000 2.404 436 L HA 0.221 4.560 4.340 -0.002 0.000 0.277 436 L C -0.215 176.669 176.870 0.023 0.000 1.184 436 L CA -0.396 54.472 54.840 0.046 0.000 1.013 436 L CB 0.211 42.319 42.059 0.081 0.000 1.318 436 L HN 0.420 nan 8.230 nan 0.000 0.435 437 L N 4.493 125.738 121.223 0.036 0.000 2.361 437 L HA 0.245 4.585 4.340 -0.002 0.000 0.278 437 L C 0.020 176.907 176.870 0.030 0.000 1.113 437 L CA 0.352 55.191 54.840 -0.001 0.000 0.849 437 L CB 0.353 42.451 42.059 0.066 0.000 1.155 437 L HN 0.686 nan 8.230 nan 0.000 0.452 438 N N 2.510 121.129 118.700 -0.135 0.000 2.455 438 N HA 0.628 5.367 4.740 -0.002 0.000 0.278 438 N C -1.204 174.188 175.510 -0.196 0.000 1.291 438 N CA -1.014 51.997 53.050 -0.066 0.000 0.780 438 N CB 1.020 39.523 38.487 0.027 0.000 1.520 438 N HN 0.434 nan 8.380 nan 0.000 0.486 439 R N -0.844 119.640 120.500 -0.027 0.000 3.184 439 R HA -0.142 4.197 4.340 -0.002 0.000 0.257 439 R C -1.167 175.073 176.300 -0.101 0.000 0.999 439 R CA 0.157 56.250 56.100 -0.012 0.000 0.670 439 R CB -2.175 28.127 30.300 0.003 0.000 1.197 439 R HN 0.466 nan 8.270 nan 0.000 0.419 440 F N 1.207 121.115 119.950 -0.070 0.000 2.459 440 F HA 0.233 4.759 4.527 -0.002 0.000 0.346 440 F C -1.138 174.470 175.800 -0.320 0.000 1.128 440 F CA -2.087 55.739 58.000 -0.289 0.000 1.268 440 F CB 0.214 39.070 39.000 -0.241 0.000 1.161 440 F HN -0.016 nan 8.300 nan 0.000 0.583 441 P HA -0.050 nan 4.420 nan 0.000 0.267 441 P C 0.368 177.596 177.300 -0.120 0.000 1.201 441 P CA 0.276 63.245 63.100 -0.218 0.000 0.775 441 P CB 0.585 32.074 31.700 -0.352 0.000 0.854 442 S N 0.688 116.346 115.700 -0.071 0.000 2.436 442 S HA -0.127 4.342 4.470 -0.002 0.000 0.228 442 S C 1.066 175.616 174.600 -0.083 0.000 1.014 442 S CA 0.851 59.007 58.200 -0.072 0.000 0.950 442 S CB -0.880 62.288 63.200 -0.053 0.000 0.784 442 S HN 0.382 nan 8.310 nan 0.000 0.504 443 E N 1.819 121.977 120.200 -0.070 0.000 2.516 443 E HA 0.151 4.501 4.350 -0.002 0.000 0.199 443 E C 1.143 177.703 176.600 -0.067 0.000 1.069 443 E CA 0.662 57.028 56.400 -0.057 0.000 0.876 443 E CB -0.519 29.159 29.700 -0.036 0.000 0.843 443 E HN 0.966 nan 8.360 nan 0.000 0.530 444 I N -3.472 117.042 120.570 -0.094 0.000 3.426 444 I HA 0.437 4.606 4.170 -0.002 0.000 0.329 444 I C -0.439 175.597 176.117 -0.135 0.000 1.553 444 I CA -0.720 60.525 61.300 -0.093 0.000 1.019 444 I CB 0.412 38.364 38.000 -0.081 0.000 1.376 444 I HN -0.264 nan 8.210 nan 0.000 0.525 445 K N 1.674 121.984 120.400 -0.150 0.000 2.536 445 K HA 0.720 5.039 4.320 -0.002 0.000 0.269 445 K C -0.619 175.828 176.600 -0.256 0.000 0.965 445 K CA -0.495 55.665 56.287 -0.211 0.000 0.860 445 K CB 2.606 34.978 32.500 -0.213 0.000 1.423 445 K HN 0.166 nan 8.250 nan 0.000 0.438 446 A N 1.144 123.723 122.820 -0.401 0.000 2.466 446 A HA 0.182 4.501 4.320 -0.002 0.000 0.238 446 A C 1.224 178.407 177.584 -0.667 0.000 1.074 446 A CA 0.211 51.917 52.037 -0.550 0.000 0.774 446 A CB -0.441 18.031 19.000 -0.880 0.000 1.015 446 A HN 0.719 nan 8.150 nan 0.000 0.498 447 F N 0.534 120.217 119.950 -0.446 0.000 2.154 447 F HA -0.277 4.249 4.527 -0.002 0.000 0.301 447 F C 1.627 177.218 175.800 -0.348 0.000 1.087 447 F CA 1.643 59.424 58.000 -0.365 0.000 1.274 447 F CB -1.276 37.504 39.000 -0.366 0.000 1.009 447 F HN 0.649 nan 8.300 nan 0.000 0.485 448 Y N -0.072 119.558 120.300 -1.115 0.000 2.651 448 Y HA 0.184 4.733 4.550 -0.002 0.000 0.296 448 Y C 0.790 176.508 175.900 -0.303 0.000 1.150 448 Y CA -0.867 56.823 58.100 -0.685 0.000 1.348 448 Y CB -1.578 36.475 38.460 -0.679 0.000 0.983 448 Y HN 0.092 nan 8.280 nan 0.000 0.555 449 M N 2.037 121.438 119.600 -0.332 0.000 2.185 449 M HA 0.120 4.599 4.480 -0.002 0.000 0.357 449 M C 0.006 176.268 176.300 -0.064 0.000 1.260 449 M CA -0.408 54.816 55.300 -0.127 0.000 1.124 449 M CB 0.954 33.434 32.600 -0.201 0.000 1.600 449 M HN 0.127 nan 8.290 nan 0.000 0.467 450 Q N 3.330 123.130 119.800 0.001 0.000 2.337 450 Q HA 0.096 4.435 4.340 -0.002 0.000 0.270 450 Q C -0.653 175.360 176.000 0.022 0.000 1.002 450 Q CA 0.435 56.255 55.803 0.028 0.000 0.888 450 Q CB 0.624 29.418 28.738 0.094 0.000 1.222 450 Q HN 0.351 nan 8.270 nan 0.000 0.400 451 R N 3.006 123.515 120.500 0.015 0.000 2.594 451 R HA 0.095 4.434 4.340 -0.002 0.000 0.272 451 R C -0.226 176.099 176.300 0.042 0.000 1.074 451 R CA -0.189 55.921 56.100 0.016 0.000 1.105 451 R CB 0.138 30.441 30.300 0.003 0.000 1.008 451 R HN 0.824 nan 8.270 nan 0.000 0.472 452 D N 1.133 121.558 120.400 0.042 0.000 2.443 452 D HA -0.001 4.638 4.640 -0.002 0.000 0.239 452 D C 0.655 176.986 176.300 0.051 0.000 1.136 452 D CA 0.184 54.215 54.000 0.051 0.000 0.879 452 D CB 1.051 41.880 40.800 0.049 0.000 1.195 452 D HN 0.520 nan 8.370 nan 0.000 0.443 453 A N 4.481 127.336 122.820 0.059 0.000 2.066 453 A HA -0.128 4.191 4.320 -0.002 0.000 0.218 453 A C 1.915 179.527 177.584 0.047 0.000 1.157 453 A CA 1.102 53.175 52.037 0.060 0.000 0.670 453 A CB 0.072 19.115 19.000 0.071 0.000 0.804 453 A HN 0.625 nan 8.150 nan 0.000 0.453 454 K N -1.223 119.203 120.400 0.042 0.000 2.214 454 K HA 0.047 4.366 4.320 -0.002 0.000 0.201 454 K C -0.321 176.298 176.600 0.032 0.000 1.049 454 K CA 0.593 56.901 56.287 0.035 0.000 0.978 454 K CB 0.289 32.809 32.500 0.033 0.000 0.842 454 K HN 0.388 nan 8.250 nan 0.000 0.474 455 D N 0.093 120.515 120.400 0.036 0.000 2.629 455 D HA 0.129 4.768 4.640 -0.002 0.000 0.250 455 D C -0.434 175.889 176.300 0.038 0.000 1.126 455 D CA -0.453 53.569 54.000 0.036 0.000 0.852 455 D CB 1.290 42.116 40.800 0.044 0.000 1.335 455 D HN -0.116 nan 8.370 nan 0.000 0.518 456 N N 0.840 119.559 118.700 0.031 0.000 2.463 456 N HA -0.031 4.708 4.740 -0.002 0.000 0.181 456 N C 1.251 176.775 175.510 0.023 0.000 1.078 456 N CA 0.890 53.955 53.050 0.023 0.000 0.902 456 N CB 0.271 38.767 38.487 0.015 0.000 0.970 456 N HN 0.513 nan 8.380 nan 0.000 0.451 457 T N -2.028 112.548 114.554 0.037 0.000 3.065 457 T HA 0.215 4.564 4.350 -0.002 0.000 0.252 457 T C 0.630 175.353 174.700 0.038 0.000 1.099 457 T CA 0.099 62.224 62.100 0.042 0.000 1.063 457 T CB 0.017 68.930 68.868 0.075 0.000 0.948 457 T HN -0.005 nan 8.240 nan 0.000 0.506 458 L N 2.230 123.479 121.223 0.044 0.000 2.387 458 L HA 0.564 4.903 4.340 -0.002 0.000 0.266 458 L C 0.519 177.402 176.870 0.023 0.000 1.059 458 L CA -1.076 53.784 54.840 0.034 0.000 0.801 458 L CB 1.260 43.353 42.059 0.057 0.000 1.223 458 L HN 0.182 nan 8.230 nan 0.000 0.456 459 T N -3.156 111.414 114.554 0.027 0.000 2.940 459 T HA 0.303 4.652 4.350 -0.002 0.000 0.288 459 T C -0.169 174.567 174.700 0.061 0.000 1.033 459 T CA -0.917 61.201 62.100 0.029 0.000 1.033 459 T CB 1.556 70.424 68.868 0.000 0.000 1.079 459 T HN 0.493 nan 8.240 nan 0.000 0.496 460 E N 1.936 122.172 120.200 0.060 0.000 2.148 460 E HA 0.269 4.618 4.350 -0.002 0.000 0.308 460 E C 0.003 176.664 176.600 0.101 0.000 1.278 460 E CA -0.426 56.020 56.400 0.077 0.000 1.368 460 E CB -0.142 29.601 29.700 0.071 0.000 1.229 460 E HN 0.695 nan 8.360 nan 0.000 0.494 461 S N -0.158 115.626 115.700 0.139 0.000 2.600 461 S HA 0.708 5.177 4.470 -0.002 0.000 0.300 461 S C -0.559 174.198 174.600 0.262 0.000 1.087 461 S CA -0.901 57.413 58.200 0.191 0.000 0.965 461 S CB 2.522 65.854 63.200 0.220 0.000 1.089 461 S HN 0.112 nan 8.310 nan 0.000 0.496 462 V N 1.051 121.120 119.914 0.260 0.000 2.924 462 V HA 0.526 4.645 4.120 -0.002 0.000 0.300 462 V C -2.242 173.997 176.094 0.242 0.000 1.227 462 V CA -0.562 61.907 62.300 0.281 0.000 0.954 462 V CB 2.162 34.086 31.823 0.168 0.000 1.055 462 V HN 1.062 nan 8.190 nan 0.000 0.429 463 D N 4.507 125.092 120.400 0.309 0.000 2.252 463 D HA 0.526 5.165 4.640 -0.002 0.000 0.245 463 D C -0.782 175.587 176.300 0.114 0.000 1.009 463 D CA -0.181 53.916 54.000 0.161 0.000 0.870 463 D CB 2.383 43.257 40.800 0.123 0.000 1.251 463 D HN 0.499 nan 8.370 nan 0.000 0.460 464 L N 1.892 123.142 121.223 0.044 0.000 2.275 464 L HA 0.409 4.748 4.340 -0.002 0.000 0.288 464 L C -1.277 175.561 176.870 -0.053 0.000 1.046 464 L CA -0.280 54.557 54.840 -0.005 0.000 0.805 464 L CB 0.552 42.596 42.059 -0.025 0.000 1.193 464 L HN 0.262 nan 8.230 nan 0.000 0.426 465 L N 6.238 127.406 121.223 -0.092 0.000 2.296 465 L HA 0.514 4.853 4.340 -0.002 0.000 0.286 465 L C -0.539 176.199 176.870 -0.220 0.000 1.023 465 L CA -0.610 54.153 54.840 -0.128 0.000 0.812 465 L CB 1.581 43.576 42.059 -0.106 0.000 1.223 465 L HN 0.531 nan 8.230 nan 0.000 0.421 466 M N 3.772 123.233 119.600 -0.232 0.000 2.404 466 M HA 0.494 4.973 4.480 -0.002 0.000 0.338 466 M C -2.454 173.788 176.300 -0.098 0.000 1.150 466 M CA -3.127 52.005 55.300 -0.281 0.000 1.016 466 M CB 1.011 33.306 32.600 -0.508 0.000 1.672 466 M HN 0.104 nan 8.290 nan 0.000 0.448 467 P HA 0.249 nan 4.420 nan 0.000 0.266 467 P C 0.947 178.297 177.300 0.082 0.000 1.195 467 P CA 0.950 64.051 63.100 0.002 0.000 0.768 467 P CB 0.569 32.270 31.700 0.001 0.000 0.838 468 G N 0.721 109.535 108.800 0.022 0.000 2.320 468 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.242 468 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.242 468 G C 0.717 175.628 174.900 0.018 0.000 1.033 468 G CA 0.461 45.577 45.100 0.026 0.000 0.620 468 G HN 0.434 nan 8.290 nan 0.000 0.517 469 V N -0.339 119.588 119.914 0.023 0.000 2.948 469 V HA 0.639 4.758 4.120 -0.002 0.000 0.234 469 V C 2.014 178.083 176.094 -0.042 0.000 1.205 469 V CA 2.005 64.299 62.300 -0.010 0.000 1.234 469 V CB 0.000 31.830 31.823 0.011 0.000 1.020 469 V HN 2.201 nan 8.190 nan 0.000 0.491 470 G N 0.644 109.414 108.800 -0.049 0.000 2.475 470 G HA2 -0.236 3.724 3.960 -0.002 0.000 0.223 470 G HA3 -0.236 3.724 3.960 -0.002 0.000 0.223 470 G C -0.147 174.710 174.900 -0.071 0.000 1.201 470 G CA 0.121 45.187 45.100 -0.057 0.000 0.962 470 G HN 0.523 nan 8.290 nan 0.000 0.586 471 E N 0.977 121.140 120.200 -0.061 0.000 2.417 471 E HA 0.328 4.677 4.350 -0.002 0.000 0.261 471 E C 1.573 178.127 176.600 -0.077 0.000 1.000 471 E CA 0.451 56.815 56.400 -0.060 0.000 0.919 471 E CB 0.075 29.746 29.700 -0.048 0.000 0.955 471 E HN 0.822 nan 8.360 nan 0.000 0.455 472 I N 1.537 122.071 120.570 -0.060 0.000 4.312 472 I HA 0.224 4.393 4.170 -0.002 0.000 0.324 472 I C -0.483 175.643 176.117 0.015 0.000 1.298 472 I CA -0.360 60.922 61.300 -0.030 0.000 1.231 472 I CB 0.890 38.884 38.000 -0.009 0.000 1.152 472 I HN 0.117 nan 8.210 nan 0.000 0.421 473 V N 1.799 121.722 119.914 0.016 0.000 2.735 473 V HA 0.833 4.952 4.120 -0.002 0.000 0.310 473 V C 0.014 176.156 176.094 0.079 0.000 1.061 473 V CA -0.454 61.887 62.300 0.068 0.000 0.913 473 V CB 1.549 33.382 31.823 0.016 0.000 1.005 473 V HN 0.315 nan 8.190 nan 0.000 0.428 474 G N 1.172 110.061 108.800 0.148 0.000 2.643 474 G HA2 0.799 4.758 3.960 -0.002 0.000 0.305 474 G HA3 0.799 4.758 3.960 -0.002 0.000 0.305 474 G C -0.450 174.587 174.900 0.227 0.000 1.387 474 G CA -0.112 45.070 45.100 0.137 0.000 0.982 474 G HN 1.221 nan 8.290 nan 0.000 0.501 475 G N -0.409 108.515 108.800 0.206 0.000 2.550 475 G HA2 0.882 4.842 3.960 -0.002 0.000 0.293 475 G HA3 0.882 4.842 3.960 -0.002 0.000 0.293 475 G C -0.802 174.220 174.900 0.204 0.000 1.402 475 G CA 0.297 45.546 45.100 0.248 0.000 0.784 475 G HN 1.887 nan 8.290 nan 0.000 0.482 476 S N -0.867 114.952 115.700 0.198 0.000 2.597 476 S HA 0.584 5.053 4.470 -0.002 0.000 0.274 476 S C -0.699 173.974 174.600 0.122 0.000 1.132 476 S CA -0.917 57.380 58.200 0.161 0.000 0.835 476 S CB 1.360 64.665 63.200 0.176 0.000 1.092 476 S HN 0.709 nan 8.310 nan 0.000 0.457 477 M N 2.251 121.900 119.600 0.082 0.000 2.240 477 M HA 0.471 4.950 4.480 -0.002 0.000 0.333 477 M C 0.262 176.561 176.300 -0.002 0.000 1.110 477 M CA 0.004 55.313 55.300 0.016 0.000 1.173 477 M CB 0.069 32.682 32.600 0.020 0.000 1.458 477 M HN 0.687 nan 8.290 nan 0.000 0.458 478 R N 1.530 121.939 120.500 -0.153 0.000 2.540 478 R HA 0.569 4.908 4.340 -0.002 0.000 0.287 478 R C -0.381 175.870 176.300 -0.083 0.000 0.980 478 R CA -0.935 55.071 56.100 -0.156 0.000 0.966 478 R CB 0.375 30.433 30.300 -0.403 0.000 1.106 478 R HN 0.693 nan 8.270 nan 0.000 0.480 479 I N 3.711 124.272 120.570 -0.015 0.000 2.662 479 I HA -0.079 4.091 4.170 -0.002 0.000 0.285 479 I C 1.012 177.155 176.117 0.042 0.000 1.161 479 I CA 0.529 61.824 61.300 -0.008 0.000 1.415 479 I CB 0.321 38.279 38.000 -0.071 0.000 1.385 479 I HN 0.666 nan 8.210 nan 0.000 0.552 480 W N 6.208 127.468 121.300 -0.067 0.000 2.818 480 W HA 0.391 5.051 4.660 -0.000 0.000 0.403 480 W C -0.525 176.011 176.519 0.029 0.000 0.991 480 W CA -0.634 56.708 57.345 -0.004 0.000 1.925 480 W CB -0.211 29.258 29.460 0.014 0.000 1.166 480 W HN 0.325 nan 8.180 nan 0.000 0.605 481 K N 1.404 121.606 120.400 -0.330 0.000 2.413 481 K HA 0.211 4.530 4.320 -0.002 0.000 0.257 481 K C 0.187 176.738 176.600 -0.082 0.000 0.946 481 K CA -0.859 55.248 56.287 -0.301 0.000 0.823 481 K CB 1.979 34.199 32.500 -0.467 0.000 1.109 481 K HN -0.193 nan 8.250 nan 0.000 0.427 482 F N 2.923 122.814 119.950 -0.098 0.000 2.043 482 F HA -0.358 4.169 4.527 -0.000 0.000 0.297 482 F C 1.473 177.253 175.800 -0.032 0.000 1.118 482 F CA 2.129 60.105 58.000 -0.041 0.000 1.202 482 F CB 0.281 39.267 39.000 -0.024 0.000 0.965 482 F HN 0.691 nan 8.300 nan 0.000 0.482 483 D N -0.121 120.434 120.400 0.259 0.000 2.117 483 D HA -0.190 4.450 4.640 -0.002 0.000 0.197 483 D C 2.172 178.486 176.300 0.023 0.000 0.987 483 D CA 1.439 55.540 54.000 0.168 0.000 0.829 483 D CB -0.531 40.336 40.800 0.112 0.000 0.961 483 D HN 0.492 nan 8.370 nan 0.000 0.460 484 E N -0.127 120.050 120.200 -0.039 0.000 2.049 484 E HA -0.205 4.144 4.350 -0.002 0.000 0.198 484 E C 2.027 178.577 176.600 -0.083 0.000 1.007 484 E CA 0.674 57.029 56.400 -0.075 0.000 0.809 484 E CB -0.120 29.504 29.700 -0.127 0.000 0.749 484 E HN 0.070 nan 8.360 nan 0.000 0.450 485 L N 0.711 121.864 121.223 -0.117 0.000 2.127 485 L HA -0.153 4.186 4.340 -0.002 0.000 0.211 485 L C 2.206 179.042 176.870 -0.057 0.000 1.089 485 L CA 1.760 56.516 54.840 -0.140 0.000 0.757 485 L CB -0.511 41.436 42.059 -0.185 0.000 0.899 485 L HN 0.020 nan 8.230 nan 0.000 0.434 486 S N -0.708 114.972 115.700 -0.033 0.000 2.368 486 S HA -0.211 4.258 4.470 -0.002 0.000 0.224 486 S C 1.969 176.621 174.600 0.086 0.000 1.029 486 S CA 1.494 59.739 58.200 0.076 0.000 0.988 486 S CB -0.240 62.997 63.200 0.061 0.000 0.838 486 S HN 0.457 nan 8.310 nan 0.000 0.462 487 K N 1.327 121.742 120.400 0.025 0.000 2.148 487 K HA 0.052 4.371 4.320 -0.002 0.000 0.204 487 K C 2.136 178.723 176.600 -0.022 0.000 1.050 487 K CA 0.921 57.212 56.287 0.007 0.000 0.942 487 K CB -0.275 32.221 32.500 -0.006 0.000 0.724 487 K HN 0.288 nan 8.250 nan 0.000 0.446 488 A N 0.442 123.221 122.820 -0.068 0.000 1.902 488 A HA -0.125 4.195 4.320 -0.002 0.000 0.217 488 A C 1.828 179.300 177.584 -0.186 0.000 1.181 488 A CA 1.213 53.180 52.037 -0.118 0.000 0.623 488 A CB -0.713 18.207 19.000 -0.134 0.000 0.818 488 A HN 0.320 nan 8.150 nan 0.000 0.443 489 F N -0.019 119.834 119.950 -0.161 0.000 2.134 489 F HA -0.091 4.435 4.527 -0.002 0.000 0.299 489 F C 2.275 177.953 175.800 -0.204 0.000 1.097 489 F CA 1.825 59.641 58.000 -0.308 0.000 1.264 489 F CB -0.339 38.463 39.000 -0.330 0.000 1.001 489 F HN 0.154 nan 8.300 nan 0.000 0.479 490 K N 0.439 120.878 120.400 0.065 0.000 2.057 490 K HA -0.185 4.134 4.320 -0.002 0.000 0.207 490 K C 1.640 178.235 176.600 -0.008 0.000 1.049 490 K CA 1.829 58.128 56.287 0.020 0.000 0.931 490 K CB -0.271 32.240 32.500 0.020 0.000 0.714 490 K HN 0.332 nan 8.250 nan 0.000 0.440 491 N N -0.470 118.218 118.700 -0.021 0.000 2.244 491 N HA -0.113 4.626 4.740 -0.002 0.000 0.183 491 N C 1.188 176.676 175.510 -0.036 0.000 1.016 491 N CA 0.928 53.962 53.050 -0.027 0.000 0.866 491 N CB 0.247 38.716 38.487 -0.030 0.000 0.980 491 N HN -0.037 nan 8.380 nan 0.000 0.430 492 V N 0.796 120.675 119.914 -0.059 0.000 3.541 492 V HA 0.018 4.137 4.120 -0.002 0.000 0.267 492 V C 0.197 176.258 176.094 -0.056 0.000 1.213 492 V CA 0.371 62.630 62.300 -0.068 0.000 1.149 492 V CB -0.761 30.986 31.823 -0.126 0.000 0.822 492 V HN 0.281 nan 8.190 nan 0.000 0.462 493 E N 0.006 120.182 120.200 -0.040 0.000 2.389 493 E HA -0.230 4.120 4.350 -0.002 0.000 0.243 493 E C -0.088 176.494 176.600 -0.029 0.000 1.154 493 E CA 0.239 56.624 56.400 -0.025 0.000 0.723 493 E CB -1.118 28.573 29.700 -0.014 0.000 1.261 493 E HN 0.569 nan 8.360 nan 0.000 0.390 494 I N 1.202 121.740 120.570 -0.052 0.000 2.312 494 I HA 0.107 4.276 4.170 -0.002 0.000 0.290 494 I C 0.703 176.780 176.117 -0.067 0.000 1.008 494 I CA -0.681 60.586 61.300 -0.056 0.000 1.226 494 I CB 0.843 38.743 38.000 -0.167 0.000 1.371 494 I HN 0.009 nan 8.210 nan 0.000 0.468 495 D N 9.646 130.033 120.400 -0.022 0.000 2.487 495 D HA 0.019 4.658 4.640 -0.002 0.000 0.243 495 D C -1.533 174.674 176.300 -0.156 0.000 1.154 495 D CA -1.144 52.828 54.000 -0.047 0.000 0.876 495 D CB 1.469 42.285 40.800 0.027 0.000 1.161 495 D HN 0.297 nan 8.370 nan 0.000 0.478 496 P HA -0.018 nan 4.420 nan 0.000 0.239 496 P C 1.007 178.153 177.300 -0.257 0.000 1.188 496 P CA 0.442 63.125 63.100 -0.696 0.000 0.794 496 P CB 0.153 31.400 31.700 -0.755 0.000 0.937 497 K N 1.192 121.549 120.400 -0.071 0.000 2.211 497 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 497 K C -0.834 175.849 176.600 0.139 0.000 1.050 497 K CA 1.034 57.345 56.287 0.040 0.000 0.945 497 K CB -2.054 30.468 32.500 0.036 0.000 0.732 497 K HN 0.172 nan 8.250 nan 0.000 0.451 498 P HA -0.101 nan 4.420 nan 0.000 0.242 498 P C -0.312 176.856 177.300 -0.219 0.000 1.197 498 P CA 0.713 63.843 63.100 0.050 0.000 0.765 498 P CB -0.172 31.505 31.700 -0.038 0.000 0.936 499 Y N -1.852 118.241 120.300 -0.345 0.000 2.660 499 Y HA 0.110 4.660 4.550 -0.001 0.000 0.254 499 Y C 2.196 177.681 175.900 -0.692 0.000 1.176 499 Y CA -1.041 56.614 58.100 -0.741 0.000 1.195 499 Y CB -0.534 37.624 38.460 -0.504 0.000 1.190 499 Y HN -0.122 nan 8.280 nan 0.000 0.535 500 Y N -0.570 119.585 120.300 -0.242 0.000 2.096 500 Y HA -0.370 4.179 4.550 -0.002 0.000 0.278 500 Y C 1.944 177.838 175.900 -0.010 0.000 1.192 500 Y CA 1.573 59.639 58.100 -0.058 0.000 1.143 500 Y CB -1.314 37.191 38.460 0.074 0.000 0.963 500 Y HN 0.350 nan 8.280 nan 0.000 0.505 501 W N -1.262 119.657 121.300 -0.634 0.000 2.525 501 W HA -0.145 4.515 4.660 -0.001 0.000 0.259 501 W C 1.540 178.078 176.519 0.030 0.000 1.253 501 W CA 0.722 57.873 57.345 -0.322 0.000 1.262 501 W CB -1.469 27.696 29.460 -0.492 0.000 1.122 501 W HN 0.263 nan 8.180 nan 0.000 0.607 502 Y N 1.407 121.388 120.300 -0.532 0.000 2.230 502 Y HA 0.044 4.593 4.550 -0.001 0.000 0.294 502 Y C 2.618 178.491 175.900 -0.045 0.000 1.120 502 Y CA 1.253 59.185 58.100 -0.279 0.000 1.129 502 Y CB -0.940 37.231 38.460 -0.481 0.000 1.040 502 Y HN -0.228 nan 8.280 nan 0.000 0.519 503 L N 0.201 121.372 121.223 -0.086 0.000 2.051 503 L HA -0.308 4.031 4.340 -0.002 0.000 0.214 503 L C 1.976 178.897 176.870 0.085 0.000 1.076 503 L CA 1.814 56.552 54.840 -0.170 0.000 0.758 503 L CB -0.595 41.333 42.059 -0.219 0.000 0.890 503 L HN 0.180 nan 8.230 nan 0.000 0.433 504 D N -0.724 119.812 120.400 0.228 0.000 2.221 504 D HA -0.181 4.458 4.640 -0.002 0.000 0.204 504 D C 2.298 178.810 176.300 0.354 0.000 0.982 504 D CA 0.796 55.034 54.000 0.397 0.000 0.857 504 D CB -0.079 40.953 40.800 0.387 0.000 0.934 504 D HN 0.341 nan 8.370 nan 0.000 0.475 505 Q N -0.038 119.872 119.800 0.183 0.000 2.224 505 Q HA -0.054 4.285 4.340 -0.002 0.000 0.203 505 Q C 1.856 177.948 176.000 0.154 0.000 0.970 505 Q CA 0.807 56.689 55.803 0.131 0.000 0.865 505 Q CB -0.059 28.684 28.738 0.008 0.000 0.922 505 Q HN 0.178 nan 8.270 nan 0.000 0.445 506 R N -0.250 120.353 120.500 0.171 0.000 2.297 506 R HA 0.071 4.410 4.340 -0.002 0.000 0.197 506 R C 1.731 178.208 176.300 0.296 0.000 0.943 506 R CA 0.117 56.352 56.100 0.225 0.000 1.038 506 R CB -0.116 30.285 30.300 0.168 0.000 0.957 506 R HN 0.122 nan 8.270 nan 0.000 0.484 507 L N -1.443 119.973 121.223 0.322 0.000 2.221 507 L HA 0.177 4.516 4.340 -0.002 0.000 0.202 507 L C -0.070 176.763 176.870 -0.063 0.000 1.074 507 L CA 1.198 56.102 54.840 0.107 0.000 0.795 507 L CB 0.067 42.177 42.059 0.083 0.000 0.960 507 L HN 0.047 nan 8.230 nan 0.000 0.458 508 Y N 1.170 121.543 120.300 0.121 0.000 2.736 508 Y HA 0.522 5.072 4.550 0.000 0.000 0.339 508 Y C 1.094 177.047 175.900 0.088 0.000 1.301 508 Y CA -0.266 57.890 58.100 0.093 0.000 1.676 508 Y CB -0.187 38.327 38.460 0.089 0.000 1.725 508 Y HN 0.274 nan 8.280 nan 0.000 0.466 509 G N 1.293 110.193 108.800 0.165 0.000 2.417 509 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.291 509 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.291 509 G C 0.204 175.197 174.900 0.155 0.000 1.094 509 G CA 0.212 45.406 45.100 0.156 0.000 1.146 509 G HN 0.572 nan 8.290 nan 0.000 0.519 510 T N -0.644 114.022 114.554 0.187 0.000 2.791 510 T HA 0.445 4.794 4.350 -0.002 0.000 0.323 510 T C 1.188 175.986 174.700 0.164 0.000 1.082 510 T CA 1.156 63.385 62.100 0.214 0.000 1.084 510 T CB 0.161 69.238 68.868 0.349 0.000 0.992 510 T HN 1.883 nan 8.240 nan 0.000 0.547 511 C N 3.289 122.631 119.300 0.071 0.000 3.086 511 C HA 0.822 5.281 4.460 -0.002 0.000 0.311 511 C C -3.055 171.813 174.990 -0.203 0.000 1.260 511 C CA -2.291 56.600 59.018 -0.211 0.000 1.426 511 C CB 1.099 28.395 27.740 -0.741 0.000 1.826 511 C HN 0.631 nan 8.230 nan 0.000 0.474 512 P HA 0.369 nan 4.420 nan 0.000 0.271 512 P C -0.748 176.415 177.300 -0.228 0.000 1.216 512 P CA 0.998 63.721 63.100 -0.628 0.000 0.771 512 P CB 0.242 31.482 31.700 -0.765 0.000 0.864 513 H N 0.227 119.171 119.070 -0.212 0.000 3.024 513 H HA 0.739 5.294 4.556 -0.002 0.000 0.324 513 H C -1.310 173.997 175.328 -0.036 0.000 1.347 513 H CA -1.026 54.938 56.048 -0.141 0.000 1.182 513 H CB 1.078 30.735 29.762 -0.175 0.000 1.889 513 H HN 0.633 nan 8.280 nan 0.000 0.528 514 G N -0.873 107.959 108.800 0.054 0.000 2.649 514 G HA2 0.645 4.604 3.960 -0.002 0.000 0.290 514 G HA3 0.645 4.604 3.960 -0.002 0.000 0.290 514 G C -1.143 173.815 174.900 0.098 0.000 1.426 514 G CA -0.378 44.748 45.100 0.044 0.000 0.794 514 G HN 0.939 nan 8.290 nan 0.000 0.483 515 G N -1.758 107.098 108.800 0.092 0.000 2.619 515 G HA2 0.836 4.795 3.960 -0.002 0.000 0.305 515 G HA3 0.836 4.795 3.960 -0.002 0.000 0.305 515 G C -1.529 173.448 174.900 0.128 0.000 1.330 515 G CA 0.022 45.145 45.100 0.038 0.000 0.789 515 G HN 1.656 nan 8.290 nan 0.000 0.487 516 Y N -2.679 117.693 120.300 0.119 0.000 2.744 516 Y HA 0.834 5.383 4.550 -0.002 0.000 0.330 516 Y C -0.103 175.890 175.900 0.156 0.000 1.263 516 Y CA -1.401 56.781 58.100 0.137 0.000 1.065 516 Y CB 1.312 39.860 38.460 0.146 0.000 1.306 516 Y HN 1.166 nan 8.280 nan 0.000 0.459 517 G N 1.093 110.185 108.800 0.486 0.000 2.733 517 G HA2 0.518 4.477 3.960 -0.002 0.000 0.289 517 G HA3 0.518 4.477 3.960 -0.002 0.000 0.289 517 G C -2.526 172.697 174.900 0.538 0.000 1.473 517 G CA -0.793 44.636 45.100 0.548 0.000 1.123 517 G HN 0.950 nan 8.290 nan 0.000 0.544 518 L N 3.251 124.779 121.223 0.507 0.000 2.265 518 L HA 0.730 5.069 4.340 -0.002 0.000 0.289 518 L C 0.868 177.919 176.870 0.302 0.000 1.033 518 L CA -0.644 54.386 54.840 0.317 0.000 0.814 518 L CB 1.069 43.281 42.059 0.255 0.000 1.203 518 L HN 0.560 nan 8.230 nan 0.000 0.423 519 G N 4.447 113.345 108.800 0.164 0.000 2.272 519 G HA2 0.055 4.014 3.960 -0.002 0.000 0.274 519 G HA3 0.055 4.014 3.960 -0.002 0.000 0.274 519 G C 0.597 175.607 174.900 0.184 0.000 1.136 519 G CA -0.318 44.852 45.100 0.117 0.000 1.098 519 G HN 0.747 nan 8.290 nan 0.000 0.425 520 L N 2.729 124.098 121.223 0.244 0.000 2.083 520 L HA 0.007 4.346 4.340 -0.002 0.000 0.209 520 L C 2.491 179.502 176.870 0.235 0.000 1.083 520 L CA 1.878 56.851 54.840 0.223 0.000 0.752 520 L CB -0.431 41.740 42.059 0.187 0.000 0.899 520 L HN 0.592 nan 8.230 nan 0.000 0.433 521 E N -0.423 119.884 120.200 0.178 0.000 2.017 521 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 521 E C 2.294 178.961 176.600 0.111 0.000 0.997 521 E CA 1.587 58.066 56.400 0.131 0.000 0.804 521 E CB -0.225 29.535 29.700 0.100 0.000 0.757 521 E HN 0.367 nan 8.360 nan 0.000 0.448 522 R N -0.374 120.158 120.500 0.054 0.000 2.119 522 R HA -0.203 4.136 4.340 -0.002 0.000 0.246 522 R C 2.320 178.713 176.300 0.155 0.000 1.146 522 R CA 1.586 57.713 56.100 0.045 0.000 0.962 522 R CB -0.627 29.652 30.300 -0.035 0.000 0.863 522 R HN 0.203 nan 8.270 nan 0.000 0.442 523 F N 1.527 121.527 119.950 0.084 0.000 2.091 523 F HA -0.274 4.252 4.527 -0.001 0.000 0.299 523 F C 2.007 177.940 175.800 0.221 0.000 1.103 523 F CA 1.471 59.572 58.000 0.169 0.000 1.228 523 F CB -0.077 39.001 39.000 0.130 0.000 0.984 523 F HN -0.111 nan 8.300 nan 0.000 0.477 524 I N 0.018 120.734 120.570 0.243 0.000 2.179 524 I HA -0.307 3.862 4.170 -0.002 0.000 0.242 524 I C 2.775 178.877 176.117 -0.026 0.000 1.088 524 I CA 1.072 62.422 61.300 0.082 0.000 1.357 524 I CB -1.988 36.087 38.000 0.125 0.000 1.051 524 I HN 0.314 nan 8.210 nan 0.000 0.409 525 C N 0.072 119.389 119.300 0.028 0.000 2.398 525 C HA -0.241 4.218 4.460 -0.002 0.000 0.276 525 C C 2.795 177.775 174.990 -0.016 0.000 1.222 525 C CA 0.825 59.844 59.018 0.002 0.000 1.746 525 C CB -1.329 26.422 27.740 0.018 0.000 2.039 525 C HN 0.770 nan 8.230 nan 0.000 0.470 526 W N 1.326 122.529 121.300 -0.162 0.000 2.353 526 W HA -0.146 4.514 4.660 -0.001 0.000 0.319 526 W C 2.246 178.633 176.519 -0.221 0.000 1.207 526 W CA 1.601 58.837 57.345 -0.182 0.000 1.291 526 W CB -1.010 28.323 29.460 -0.212 0.000 1.159 526 W HN 0.262 nan 8.180 nan 0.000 0.478 527 L N 1.448 122.270 121.223 -0.669 0.000 2.043 527 L HA -0.176 4.163 4.340 -0.002 0.000 0.212 527 L C 2.396 178.751 176.870 -0.858 0.000 1.075 527 L CA 3.232 57.349 54.840 -1.205 0.000 0.752 527 L CB -1.299 40.232 42.059 -0.880 0.000 0.891 527 L HN 0.273 nan 8.230 nan 0.000 0.432 528 T N -3.874 110.394 114.554 -0.477 0.000 3.107 528 T HA 0.128 4.477 4.350 -0.002 0.000 0.249 528 T C 0.910 175.470 174.700 -0.234 0.000 1.096 528 T CA 0.316 62.224 62.100 -0.319 0.000 1.012 528 T CB -0.760 67.994 68.868 -0.191 0.000 0.977 528 T HN 0.451 nan 8.240 nan 0.000 0.527 529 N N 1.391 119.943 118.700 -0.248 0.000 2.667 529 N HA -0.148 4.591 4.740 -0.002 0.000 0.263 529 N C -1.211 174.240 175.510 -0.099 0.000 1.038 529 N CA 0.872 53.829 53.050 -0.154 0.000 0.749 529 N CB -1.447 36.961 38.487 -0.132 0.000 0.892 529 N HN 0.539 nan 8.380 nan 0.000 0.546 530 T N 0.576 115.084 114.554 -0.077 0.000 2.779 530 T HA 0.221 4.571 4.350 -0.002 0.000 0.280 530 T C 1.313 176.007 174.700 -0.009 0.000 0.987 530 T CA -0.744 61.335 62.100 -0.035 0.000 0.966 530 T CB 1.573 70.428 68.868 -0.022 0.000 0.933 530 T HN 0.383 nan 8.240 nan 0.000 0.442 531 N N 1.709 120.415 118.700 0.011 0.000 2.062 531 N HA -0.133 4.607 4.740 -0.002 0.000 0.191 531 N C 0.186 175.717 175.510 0.034 0.000 1.042 531 N CA 0.989 54.051 53.050 0.019 0.000 0.845 531 N CB 0.142 38.650 38.487 0.035 0.000 1.024 531 N HN 0.549 nan 8.380 nan 0.000 0.424 532 H N 0.738 119.801 119.070 -0.013 0.000 2.511 532 H HA 0.141 4.696 4.556 -0.001 0.000 0.328 532 H C 1.065 176.396 175.328 0.005 0.000 1.044 532 H CA -0.372 55.671 56.048 -0.009 0.000 1.212 532 H CB 1.441 31.198 29.762 -0.009 0.000 1.428 532 H HN 0.197 nan 8.280 nan 0.000 0.483 533 I N 5.311 125.937 120.570 0.092 0.000 2.300 533 I HA -0.359 3.810 4.170 -0.002 0.000 0.252 533 I C 2.596 178.859 176.117 0.244 0.000 1.119 533 I CA 1.464 62.840 61.300 0.127 0.000 1.384 533 I CB -0.039 37.974 38.000 0.022 0.000 1.062 533 I HN 0.640 nan 8.210 nan 0.000 0.426 534 R N 0.033 120.796 120.500 0.440 0.000 2.159 534 R HA -0.193 4.147 4.340 -0.002 0.000 0.237 534 R C 1.168 177.556 176.300 0.147 0.000 1.131 534 R CA 1.800 58.071 56.100 0.284 0.000 0.982 534 R CB -0.858 29.570 30.300 0.213 0.000 0.868 534 R HN 0.387 nan 8.270 nan 0.000 0.453 535 D N 1.282 121.753 120.400 0.119 0.000 2.363 535 D HA -0.037 4.602 4.640 -0.002 0.000 0.220 535 D C 1.656 177.981 176.300 0.042 0.000 0.994 535 D CA 1.045 55.079 54.000 0.057 0.000 0.890 535 D CB 0.665 41.492 40.800 0.045 0.000 0.906 535 D HN 0.350 nan 8.370 nan 0.000 0.530 536 V N -2.022 117.930 119.914 0.062 0.000 3.621 536 V HA 0.202 4.321 4.120 -0.002 0.000 0.285 536 V C 0.796 176.917 176.094 0.046 0.000 1.346 536 V CA -0.480 61.848 62.300 0.047 0.000 1.104 536 V CB -0.745 31.114 31.823 0.059 0.000 0.913 536 V HN -0.052 nan 8.190 nan 0.000 0.432 537 C N 0.338 119.669 119.300 0.052 0.000 2.443 537 C HA 0.570 5.030 4.460 -0.002 0.000 0.369 537 C C 1.558 176.519 174.990 -0.049 0.000 1.241 537 C CA -0.133 58.906 59.018 0.035 0.000 2.413 537 C CB 1.454 29.243 27.740 0.082 0.000 2.451 537 C HN 0.616 nan 8.230 nan 0.000 0.595 538 L N 1.382 122.549 121.223 -0.093 0.000 2.022 538 L HA 0.166 4.505 4.340 -0.002 0.000 0.204 538 L C -0.136 176.397 176.870 -0.562 0.000 1.076 538 L CA 1.823 56.489 54.840 -0.289 0.000 0.749 538 L CB -0.400 41.536 42.059 -0.204 0.000 0.903 538 L HN 0.707 nan 8.230 nan 0.000 0.439 539 Y N 1.081 121.391 120.300 0.017 0.000 2.426 539 Y HA 0.488 5.037 4.550 -0.002 0.000 0.325 539 Y C -2.198 173.689 175.900 -0.021 0.000 0.989 539 Y CA -3.149 54.950 58.100 -0.002 0.000 1.284 539 Y CB 0.154 38.603 38.460 -0.018 0.000 1.104 539 Y HN 0.159 nan 8.280 nan 0.000 0.481 540 P HA 0.330 nan 4.420 nan 0.000 0.274 540 P C -0.520 176.681 177.300 -0.165 0.000 1.231 540 P CA -0.533 62.593 63.100 0.044 0.000 0.790 540 P CB 1.119 32.925 31.700 0.178 0.000 0.951 541 R N 2.153 122.586 120.500 -0.111 0.000 2.494 541 R HA 0.698 5.037 4.340 -0.002 0.000 0.305 541 R C -0.381 175.883 176.300 -0.060 0.000 0.959 541 R CA -0.358 55.627 56.100 -0.193 0.000 0.864 541 R CB 1.004 31.291 30.300 -0.022 0.000 1.159 541 R HN 0.638 nan 8.270 nan 0.000 0.446 542 F N -2.409 117.632 119.950 0.152 0.000 2.858 542 F HA 0.319 4.845 4.527 -0.002 0.000 0.319 542 F C -0.505 175.390 175.800 0.158 0.000 1.166 542 F CA -1.614 56.489 58.000 0.172 0.000 0.899 542 F CB 0.063 39.159 39.000 0.160 0.000 1.332 542 F HN 0.078 nan 8.300 nan 0.000 0.461 543 V N 1.545 121.755 119.914 0.493 0.000 2.780 543 V HA 0.266 4.385 4.120 -0.002 0.000 0.301 543 V C 1.319 177.605 176.094 0.319 0.000 1.168 543 V CA 1.205 63.701 62.300 0.327 0.000 1.305 543 V CB -0.535 31.425 31.823 0.228 0.000 0.858 543 V HN 2.032 nan 8.190 nan 0.000 0.502 544 G N 3.365 112.282 108.800 0.195 0.000 2.168 544 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.263 544 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.263 544 G C 0.318 175.273 174.900 0.092 0.000 0.977 544 G CA 0.671 45.856 45.100 0.143 0.000 0.659 544 G HN 1.155 nan 8.290 nan 0.000 0.533 545 R N -1.028 119.482 120.500 0.016 0.000 2.575 545 R HA 0.515 4.854 4.340 -0.002 0.000 0.292 545 R C 0.047 176.242 176.300 -0.175 0.000 1.246 545 R CA -0.159 55.862 56.100 -0.130 0.000 0.973 545 R CB 0.309 30.407 30.300 -0.335 0.000 1.187 545 R HN 0.301 nan 8.270 nan 0.000 0.478 546 C N 5.231 124.475 119.300 -0.094 0.000 2.881 546 C HA 0.408 4.867 4.460 -0.002 0.000 0.290 546 C C -0.066 174.870 174.990 -0.091 0.000 1.362 546 C CA -0.077 58.890 59.018 -0.086 0.000 1.757 546 C CB -0.749 26.961 27.740 -0.050 0.000 2.265 546 C HN 0.517 nan 8.230 nan 0.000 0.600 547 V N -1.970 117.884 119.914 -0.101 0.000 3.078 547 V HA 0.734 4.854 4.120 -0.002 0.000 0.311 547 V C -2.775 173.258 176.094 -0.102 0.000 1.138 547 V CA -2.146 60.087 62.300 -0.111 0.000 1.007 547 V CB 0.869 32.638 31.823 -0.090 0.000 1.045 547 V HN -0.074 nan 8.190 nan 0.000 0.432 548 P HA 0.000 nan 4.420 nan 0.000 0.216 548 P CA 0.000 62.911 63.100 -0.315 0.000 0.800 548 P CB 0.000 31.370 31.700 -0.551 0.000 0.726