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 2p0y_1_A DATA FIRST_RESID 10 DATA SEQUENCE RPKIVVIGGG TGLPVVLNGL RKQAVDITAV VTXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXIRNVXV ALSSWPDLYK DIFQXXXXXX XXXXXXXXXG NLIXXXXXXX DATA SEQUENCE XXGVFDAVQE LSNXXQVDGH VYPXXXXALT LHGKFSDGTX XXXXXXXXXX DATA SEQUENCE HKSLERVWVT XXXXXXPQAV QPVIDAIXAA DQIVLGPGSL FTSILPNLTI DATA SEQUENCE GNIGRAVCES DAEVVYICNI XTXXGETDNF SDADHVRVLN RHLXXXXINT DATA SEQUENCE VLVNTEKVPE DYXDFHXXXX XSKQVSHDFR GLREQNCRVI SSNFLKLXXX DATA SEQUENCE XXXHDGDQVV AELXNLVGHS DVFR 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.368 176.300 0.113 0.000 0.893 10 R CA 0.000 56.234 56.100 0.224 0.000 0.921 10 R CB 0.000 30.363 30.300 0.106 0.000 0.687 11 P HA -0.048 nan 4.420 nan 0.000 0.269 11 P C -1.089 176.085 177.300 -0.210 0.000 1.205 11 P CA 0.197 62.954 63.100 -0.572 0.000 0.780 11 P CB 0.812 32.027 31.700 -0.809 0.000 0.858 12 K N 1.937 122.247 120.400 -0.150 0.000 2.507 12 K HA 0.426 4.747 4.320 0.000 0.000 0.253 12 K C -0.612 175.924 176.600 -0.106 0.000 0.969 12 K CA -0.731 55.498 56.287 -0.097 0.000 0.908 12 K CB 0.677 33.152 32.500 -0.042 0.000 1.127 12 K HN 0.313 nan 8.250 nan 0.000 0.437 13 I N 3.063 123.562 120.570 -0.118 0.000 2.359 13 I HA 0.221 4.391 4.170 0.000 0.000 0.294 13 I C -0.436 175.626 176.117 -0.091 0.000 0.987 13 I CA -0.693 60.543 61.300 -0.107 0.000 1.225 13 I CB 1.800 39.728 38.000 -0.120 0.000 1.366 13 I HN 0.183 nan 8.210 nan 0.000 0.466 14 V N 7.065 126.937 119.914 -0.069 0.000 2.448 14 V HA 0.565 4.685 4.120 0.000 0.000 0.295 14 V C -0.206 175.857 176.094 -0.051 0.000 1.025 14 V CA -0.692 61.578 62.300 -0.051 0.000 0.859 14 V CB 1.896 33.706 31.823 -0.023 0.000 0.988 14 V HN 0.416 nan 8.190 nan 0.000 0.431 15 V N 5.967 125.849 119.914 -0.054 0.000 2.715 15 V HA 0.620 4.740 4.120 0.000 0.000 0.310 15 V C -0.387 175.683 176.094 -0.040 0.000 1.054 15 V CA -0.570 61.696 62.300 -0.058 0.000 0.928 15 V CB 2.165 33.941 31.823 -0.079 0.000 1.007 15 V HN 0.726 nan 8.190 nan 0.000 0.437 16 I N 2.812 123.359 120.570 -0.038 0.000 2.588 16 I HA 0.674 4.844 4.170 0.000 0.000 0.278 16 I C 0.209 176.309 176.117 -0.028 0.000 1.144 16 I CA -0.024 61.261 61.300 -0.025 0.000 1.074 16 I CB 1.533 39.526 38.000 -0.011 0.000 1.235 16 I HN 0.841 nan 8.210 nan 0.000 0.472 17 G N 3.138 111.917 108.800 -0.036 0.000 2.664 17 G HA2 0.884 4.844 3.960 0.000 0.000 0.303 17 G HA3 0.884 4.844 3.960 0.000 0.000 0.303 17 G C -0.929 173.950 174.900 -0.034 0.000 1.243 17 G CA -0.086 44.992 45.100 -0.036 0.000 0.826 17 G HN 0.776 nan 8.290 nan 0.000 0.498 18 G N -2.585 106.195 108.800 -0.034 0.000 2.428 18 G HA2 0.761 4.721 3.960 0.000 0.000 0.305 18 G HA3 0.761 4.721 3.960 0.000 0.000 0.305 18 G C 0.314 175.202 174.900 -0.021 0.000 1.260 18 G CA 1.022 46.106 45.100 -0.027 0.000 0.853 18 G HN 2.474 nan 8.290 nan 0.000 0.480 19 G N -1.860 106.933 108.800 -0.013 0.000 2.888 19 G HA2 0.196 4.156 3.960 0.000 0.000 0.441 19 G HA3 0.196 4.156 3.960 0.000 0.000 0.441 19 G C 1.195 176.089 174.900 -0.009 0.000 1.461 19 G CA 0.729 45.826 45.100 -0.005 0.000 0.897 19 G HN 2.241 nan 8.290 nan 0.000 0.547 20 T N -1.965 112.588 114.554 -0.002 0.000 3.052 20 T HA 0.100 4.450 4.350 0.000 0.000 0.270 20 T C 2.346 177.044 174.700 -0.004 0.000 1.147 20 T CA 1.783 63.880 62.100 -0.004 0.000 1.089 20 T CB -0.250 68.620 68.868 0.002 0.000 0.875 20 T HN 1.838 nan 8.240 nan 0.000 0.541 21 G N 0.833 109.633 108.800 0.001 0.000 2.464 21 G HA2 0.069 4.029 3.960 0.000 0.000 0.217 21 G HA3 0.069 4.029 3.960 0.000 0.000 0.217 21 G C 1.279 176.151 174.900 -0.047 0.000 1.138 21 G CA 0.346 45.447 45.100 0.001 0.000 0.793 21 G HN 0.433 nan 8.290 nan 0.000 0.539 22 L N 2.087 123.278 121.223 -0.053 0.000 2.017 22 L HA 0.033 4.373 4.340 0.000 0.000 0.208 22 L C 0.063 176.889 176.870 -0.074 0.000 1.073 22 L CA 1.863 56.659 54.840 -0.073 0.000 0.745 22 L CB -0.934 41.087 42.059 -0.064 0.000 0.894 22 L HN 0.122 nan 8.230 nan 0.000 0.432 23 P HA -0.067 nan 4.420 nan 0.000 0.234 23 P C 1.673 178.938 177.300 -0.058 0.000 1.167 23 P CA 0.887 63.947 63.100 -0.066 0.000 0.763 23 P CB 0.189 31.852 31.700 -0.061 0.000 0.835 24 V N 0.104 119.987 119.914 -0.052 0.000 2.283 24 V HA -0.131 3.989 4.120 0.000 0.000 0.239 24 V C 2.761 178.818 176.094 -0.062 0.000 1.035 24 V CA 1.464 63.738 62.300 -0.043 0.000 1.018 24 V CB -1.107 30.701 31.823 -0.025 0.000 0.658 24 V HN -0.078 nan 8.190 nan 0.000 0.459 25 V N -0.223 119.637 119.914 -0.089 0.000 2.515 25 V HA -0.178 3.942 4.120 0.000 0.000 0.250 25 V C 2.361 178.394 176.094 -0.103 0.000 1.058 25 V CA 1.519 63.751 62.300 -0.114 0.000 1.064 25 V CB -0.497 31.224 31.823 -0.171 0.000 0.675 25 V HN 0.416 nan 8.190 nan 0.000 0.461 26 L N 0.743 121.908 121.223 -0.097 0.000 2.056 26 L HA -0.086 4.254 4.340 0.000 0.000 0.207 26 L C 2.187 179.008 176.870 -0.083 0.000 1.078 26 L CA 1.806 56.589 54.840 -0.094 0.000 0.749 26 L CB -1.079 40.923 42.059 -0.095 0.000 0.901 26 L HN 0.316 nan 8.230 nan 0.000 0.433 27 N N -0.450 118.206 118.700 -0.073 0.000 2.520 27 N HA -0.102 4.638 4.740 0.000 0.000 0.185 27 N C 1.638 177.115 175.510 -0.054 0.000 1.068 27 N CA 0.991 54.005 53.050 -0.060 0.000 0.911 27 N CB 0.124 38.581 38.487 -0.049 0.000 0.961 27 N HN 0.502 nan 8.380 nan 0.000 0.446 28 G N 0.297 109.061 108.800 -0.061 0.000 2.411 28 G HA2 -0.071 3.889 3.960 0.000 0.000 0.213 28 G HA3 -0.071 3.889 3.960 0.000 0.000 0.213 28 G C 1.341 176.204 174.900 -0.061 0.000 1.166 28 G CA 0.037 45.103 45.100 -0.056 0.000 0.802 28 G HN 0.190 nan 8.290 nan 0.000 0.533 29 L N 0.680 121.858 121.223 -0.075 0.000 2.362 29 L HA 0.166 4.506 4.340 0.000 0.000 0.219 29 L C 2.534 179.362 176.870 -0.070 0.000 1.134 29 L CA 0.837 55.629 54.840 -0.079 0.000 0.807 29 L CB -1.042 40.960 42.059 -0.094 0.000 0.927 29 L HN 0.244 nan 8.230 nan 0.000 0.447 30 R N 0.568 121.031 120.500 -0.063 0.000 2.066 30 R HA -0.143 4.197 4.340 0.000 0.000 0.232 30 R C 2.102 178.377 176.300 -0.041 0.000 1.131 30 R CA 1.242 57.310 56.100 -0.054 0.000 0.955 30 R CB 0.055 30.325 30.300 -0.051 0.000 0.851 30 R HN 0.257 nan 8.270 nan 0.000 0.432 31 K N 0.091 120.470 120.400 -0.036 0.000 2.360 31 K HA -0.097 4.223 4.320 0.000 0.000 0.201 31 K C 0.566 177.149 176.600 -0.028 0.000 1.046 31 K CA 0.648 56.919 56.287 -0.027 0.000 0.945 31 K CB 0.054 32.541 32.500 -0.023 0.000 0.750 31 K HN 0.174 nan 8.250 nan 0.000 0.464 32 Q N -0.033 119.744 119.800 -0.039 0.000 2.256 32 Q HA 0.301 4.641 4.340 0.000 0.000 0.232 32 Q C -0.442 175.532 176.000 -0.043 0.000 0.965 32 Q CA -0.269 55.509 55.803 -0.042 0.000 0.908 32 Q CB 1.231 29.936 28.738 -0.055 0.000 1.209 32 Q HN 0.131 nan 8.270 nan 0.000 0.489 33 A N 1.390 124.186 122.820 -0.040 0.000 2.805 33 A HA 0.485 4.805 4.320 0.000 0.000 0.301 33 A C -0.198 177.351 177.584 -0.058 0.000 1.557 33 A CA -0.271 51.744 52.037 -0.036 0.000 1.254 33 A CB -0.727 18.262 19.000 -0.018 0.000 1.114 33 A HN 0.429 nan 8.150 nan 0.000 0.553 34 V N -1.434 118.440 119.914 -0.066 0.000 3.204 34 V HA 0.493 4.613 4.120 0.000 0.000 0.298 34 V C -1.501 174.541 176.094 -0.088 0.000 1.328 34 V CA -1.244 61.002 62.300 -0.090 0.000 1.035 34 V CB 2.011 33.761 31.823 -0.122 0.000 1.095 34 V HN 0.371 nan 8.190 nan 0.000 0.442 35 D N 2.969 123.309 120.400 -0.100 0.000 2.441 35 D HA 0.509 5.149 4.640 0.000 0.000 0.221 35 D C 0.143 176.352 176.300 -0.151 0.000 1.156 35 D CA 0.273 54.198 54.000 -0.124 0.000 0.896 35 D CB 1.179 41.903 40.800 -0.127 0.000 1.028 35 D HN 0.585 nan 8.370 nan 0.000 0.509 36 I N 1.221 121.704 120.570 -0.146 0.000 2.720 36 I HA 0.127 4.297 4.170 0.000 0.000 0.287 36 I C 0.501 176.510 176.117 -0.180 0.000 1.090 36 I CA 0.328 61.541 61.300 -0.144 0.000 1.384 36 I CB 0.902 38.830 38.000 -0.120 0.000 1.420 36 I HN 0.083 nan 8.210 nan 0.000 0.575 37 T N 4.589 119.053 114.554 -0.149 0.000 3.293 37 T HA 0.529 4.879 4.350 0.000 0.000 0.320 37 T C -0.769 173.874 174.700 -0.095 0.000 0.995 37 T CA -0.536 61.477 62.100 -0.144 0.000 1.041 37 T CB 1.487 70.289 68.868 -0.110 0.000 1.058 37 T HN 0.663 nan 8.240 nan 0.000 0.453 38 A N 2.600 125.358 122.820 -0.103 0.000 2.303 38 A HA 0.750 5.070 4.320 0.000 0.000 0.320 38 A C -0.197 177.369 177.584 -0.030 0.000 1.192 38 A CA -0.635 51.359 52.037 -0.072 0.000 0.821 38 A CB 0.964 19.909 19.000 -0.092 0.000 1.188 38 A HN 0.680 nan 8.150 nan 0.000 0.492 39 V N 4.936 124.850 119.914 0.001 0.000 2.284 39 V HA 0.293 4.413 4.120 0.000 0.000 0.260 39 V C 0.444 176.544 176.094 0.010 0.000 1.084 39 V CA -0.077 62.245 62.300 0.037 0.000 0.894 39 V CB 0.297 32.145 31.823 0.042 0.000 1.119 39 V HN 0.833 nan 8.190 nan 0.000 0.484 40 V N 2.873 122.788 119.914 0.001 0.000 3.109 40 V HA 0.986 5.106 4.120 0.000 0.000 0.317 40 V C -0.119 175.978 176.094 0.004 0.000 1.074 40 V CA 0.061 62.355 62.300 -0.010 0.000 1.033 40 V CB 1.951 33.755 31.823 -0.032 0.000 1.111 40 V HN 0.712 nan 8.190 nan 0.000 0.458 65 R N 1.032 121.484 120.500 -0.080 0.000 2.080 65 R HA -0.137 4.203 4.340 0.000 0.000 0.236 65 R C 1.633 177.789 176.300 -0.240 0.000 1.137 65 R CA 2.400 58.408 56.100 -0.153 0.000 0.943 65 R CB -0.213 30.068 30.300 -0.032 0.000 0.846 65 R HN 0.472 nan 8.270 nan 0.000 0.431 66 N N 0.220 118.834 118.700 -0.144 0.000 2.084 66 N HA -0.099 4.641 4.740 0.000 0.000 0.190 66 N C 0.986 176.404 175.510 -0.154 0.000 1.030 66 N CA 0.778 53.748 53.050 -0.135 0.000 0.849 66 N CB -0.653 37.786 38.487 -0.080 0.000 1.012 66 N HN -0.040 nan 8.380 nan 0.000 0.423 70 A N 0.782 123.512 122.820 -0.151 0.000 1.841 70 A HA -0.098 4.222 4.320 0.000 0.000 0.216 70 A C 1.841 179.366 177.584 -0.099 0.000 1.199 70 A CA 2.375 54.348 52.037 -0.106 0.000 0.621 70 A CB -0.548 18.390 19.000 -0.104 0.000 0.835 70 A HN 0.506 nan 8.150 nan 0.000 0.445 71 L N 0.204 121.353 121.223 -0.123 0.000 2.599 71 L HA 0.058 4.398 4.340 0.000 0.000 0.230 71 L C 1.289 178.093 176.870 -0.110 0.000 1.141 71 L CA 0.091 54.865 54.840 -0.110 0.000 0.877 71 L CB -0.363 41.624 42.059 -0.121 0.000 1.009 71 L HN 0.383 nan 8.230 nan 0.000 0.447 72 S N -0.748 114.871 115.700 -0.135 0.000 2.564 72 S HA 0.021 4.491 4.470 0.000 0.000 0.278 72 S C 1.151 175.735 174.600 -0.026 0.000 1.333 72 S CA -0.206 57.909 58.200 -0.141 0.000 1.048 72 S CB 1.419 64.485 63.200 -0.224 0.000 0.900 72 S HN 0.146 nan 8.310 nan 0.000 0.505 73 S N 4.028 119.741 115.700 0.020 0.000 2.535 73 S HA 0.169 4.639 4.470 0.000 0.000 0.214 73 S C 0.070 174.795 174.600 0.208 0.000 0.980 73 S CA -0.624 57.628 58.200 0.085 0.000 0.907 73 S CB -0.210 63.031 63.200 0.069 0.000 0.790 73 S HN 0.740 nan 8.310 nan 0.000 0.510 74 W N 3.052 124.377 121.300 0.041 0.000 2.456 74 W HA 0.108 4.768 4.660 -0.000 0.000 0.343 74 W C -1.555 174.962 176.519 -0.004 0.000 1.211 74 W CA -1.758 55.638 57.345 0.084 0.000 1.353 74 W CB -0.756 28.817 29.460 0.189 0.000 1.189 74 W HN 0.187 nan 8.180 nan 0.000 0.587 75 P HA -0.246 nan 4.420 nan 0.000 0.220 75 P C 0.665 177.949 177.300 -0.026 0.000 0.963 75 P CA 2.280 65.271 63.100 -0.182 0.000 1.015 75 P CB 0.401 31.723 31.700 -0.629 0.000 0.609 76 D N -4.635 115.741 120.400 -0.040 0.000 1.756 76 D HA 0.006 4.646 4.640 0.000 0.000 0.648 76 D C 1.477 177.812 176.300 0.058 0.000 0.769 76 D CA -0.147 53.881 54.000 0.046 0.000 1.133 76 D CB -0.549 40.258 40.800 0.013 0.000 1.444 76 D HN -0.001 nan 8.370 nan 0.000 0.482 77 L N 1.038 122.248 121.223 -0.022 0.000 2.046 77 L HA -0.185 4.155 4.340 0.000 0.000 0.208 77 L C 2.270 179.241 176.870 0.169 0.000 1.077 77 L CA 1.526 56.384 54.840 0.030 0.000 0.747 77 L CB -0.200 41.835 42.059 -0.039 0.000 0.896 77 L HN 0.035 nan 8.230 nan 0.000 0.432 78 Y N 0.809 121.050 120.300 -0.098 0.000 2.163 78 Y HA -0.215 4.335 4.550 0.000 0.000 0.288 78 Y C 2.654 178.670 175.900 0.194 0.000 1.136 78 Y CA 1.047 59.031 58.100 -0.193 0.000 1.147 78 Y CB -0.873 37.151 38.460 -0.726 0.000 0.987 78 Y HN 0.218 nan 8.280 nan 0.000 0.509 79 K N -0.063 120.628 120.400 0.484 0.000 2.147 79 K HA -0.188 4.132 4.320 0.000 0.000 0.205 79 K C 1.578 178.371 176.600 0.322 0.000 1.049 79 K CA 1.578 58.137 56.287 0.453 0.000 0.936 79 K CB -0.227 32.441 32.500 0.279 0.000 0.722 79 K HN 0.217 nan 8.250 nan 0.000 0.446 80 D N 1.126 121.663 120.400 0.228 0.000 2.092 80 D HA -0.122 4.518 4.640 0.000 0.000 0.193 80 D C 1.772 178.177 176.300 0.175 0.000 0.994 80 D CA 1.031 55.127 54.000 0.160 0.000 0.828 80 D CB -0.101 40.764 40.800 0.109 0.000 0.963 80 D HN 0.077 nan 8.370 nan 0.000 0.450 81 I N -0.156 120.519 120.570 0.174 0.000 2.208 81 I HA -0.272 3.898 4.170 0.000 0.000 0.245 81 I C 1.898 178.115 176.117 0.166 0.000 1.097 81 I CA 0.601 61.975 61.300 0.123 0.000 1.363 81 I CB -0.180 37.852 38.000 0.054 0.000 1.051 81 I HN -0.005 nan 8.210 nan 0.000 0.413 82 F N 1.180 121.237 119.950 0.178 0.000 2.411 82 F HA -0.185 4.342 4.527 -0.000 0.000 0.299 82 F C 1.159 177.016 175.800 0.094 0.000 1.077 82 F CA 1.133 59.232 58.000 0.166 0.000 1.439 82 F CB -0.115 39.010 39.000 0.207 0.000 1.085 82 F HN 0.208 nan 8.300 nan 0.000 0.564 100 N N 0.338 119.036 118.700 -0.004 0.000 2.171 100 N HA 0.090 4.830 4.740 0.000 0.000 0.212 100 N C 1.591 177.103 175.510 0.003 0.000 1.184 100 N CA -0.084 52.992 53.050 0.044 0.000 0.888 100 N CB 1.570 40.097 38.487 0.068 0.000 1.038 100 N HN 0.212 nan 8.380 nan 0.000 0.517 101 L N 1.672 122.876 121.223 -0.032 0.000 2.549 101 L HA 0.140 4.480 4.340 0.000 0.000 0.230 101 L C 0.590 177.436 176.870 -0.039 0.000 1.162 101 L CA 0.897 55.718 54.840 -0.030 0.000 0.834 101 L CB -0.307 41.729 42.059 -0.037 0.000 0.947 101 L HN 0.018 nan 8.230 nan 0.000 0.452 113 V N 0.178 120.152 119.914 0.099 0.000 2.240 113 V HA -0.328 3.792 4.120 0.000 0.000 0.257 113 V C 2.428 178.619 176.094 0.162 0.000 1.067 113 V CA 3.292 65.656 62.300 0.106 0.000 1.067 113 V CB -1.078 30.800 31.823 0.093 0.000 0.683 113 V HN 0.772 nan 8.190 nan 0.000 0.461 114 F N 1.875 121.845 119.950 0.034 0.000 2.085 114 F HA -0.268 4.259 4.527 0.001 0.000 0.299 114 F C 1.970 177.798 175.800 0.045 0.000 1.096 114 F CA 2.319 60.350 58.000 0.052 0.000 1.227 114 F CB -0.855 38.170 39.000 0.042 0.000 0.983 114 F HN 0.384 nan 8.300 nan 0.000 0.482 115 D N 0.493 121.163 120.400 0.450 0.000 2.077 115 D HA -0.161 4.479 4.640 0.000 0.000 0.193 115 D C 2.466 178.869 176.300 0.171 0.000 0.989 115 D CA 1.851 56.027 54.000 0.292 0.000 0.831 115 D CB -1.064 39.819 40.800 0.139 0.000 0.979 115 D HN 0.359 nan 8.370 nan 0.000 0.449 116 A N 0.831 123.720 122.820 0.114 0.000 1.848 116 A HA -0.253 4.067 4.320 0.000 0.000 0.217 116 A C 2.505 180.112 177.584 0.038 0.000 1.220 116 A CA 2.525 54.601 52.037 0.065 0.000 0.645 116 A CB -1.274 17.759 19.000 0.055 0.000 0.842 116 A HN 0.122 nan 8.150 nan 0.000 0.451 117 V N -0.282 119.643 119.914 0.019 0.000 2.226 117 V HA -0.398 3.722 4.120 0.000 0.000 0.254 117 V C 2.739 178.787 176.094 -0.076 0.000 1.065 117 V CA 2.763 65.037 62.300 -0.043 0.000 1.039 117 V CB -1.079 30.697 31.823 -0.079 0.000 0.653 117 V HN 0.721 nan 8.190 nan 0.000 0.450 118 Q N -0.439 119.314 119.800 -0.078 0.000 2.297 118 Q HA -0.228 4.112 4.340 0.000 0.000 0.208 118 Q C 1.956 177.939 176.000 -0.027 0.000 0.981 118 Q CA 2.039 57.792 55.803 -0.083 0.000 0.876 118 Q CB -0.257 28.490 28.738 0.015 0.000 0.921 118 Q HN 0.833 nan 8.270 nan 0.000 0.446 119 E N -0.898 119.307 120.200 0.008 0.000 2.030 119 E HA -0.112 4.238 4.350 0.000 0.000 0.189 119 E C 1.576 178.166 176.600 -0.017 0.000 0.974 119 E CA 0.755 57.162 56.400 0.012 0.000 0.807 119 E CB -0.778 28.942 29.700 0.033 0.000 0.771 119 E HN 0.302 nan 8.360 nan 0.000 0.451 120 L N 0.940 122.148 121.223 -0.024 0.000 1.989 120 L HA -0.133 4.207 4.340 0.000 0.000 0.211 120 L C 2.388 179.193 176.870 -0.109 0.000 1.071 120 L CA 2.207 57.019 54.840 -0.046 0.000 0.749 120 L CB -1.258 40.787 42.059 -0.024 0.000 0.890 120 L HN 0.181 nan 8.230 nan 0.000 0.431 121 S N -0.258 115.364 115.700 -0.129 0.000 2.381 121 S HA -0.197 4.273 4.470 0.000 0.000 0.230 121 S C 0.914 175.427 174.600 -0.144 0.000 1.052 121 S CA 1.369 59.469 58.200 -0.167 0.000 1.068 121 S CB -0.688 62.404 63.200 -0.181 0.000 0.918 121 S HN 0.579 nan 8.310 nan 0.000 0.448 126 V N 1.715 121.579 119.914 -0.082 0.000 2.257 126 V HA 0.287 4.408 4.120 0.000 0.000 0.269 126 V C -0.342 175.724 176.094 -0.046 0.000 1.040 126 V CA -0.731 61.516 62.300 -0.090 0.000 0.813 126 V CB 1.039 32.779 31.823 -0.138 0.000 1.065 126 V HN 0.416 nan 8.190 nan 0.000 0.457 127 D N 4.878 125.264 120.400 -0.023 0.000 2.346 127 D HA 0.476 5.116 4.640 0.000 0.000 0.267 127 D C 0.716 177.013 176.300 -0.005 0.000 1.320 127 D CA 1.283 55.283 54.000 -0.000 0.000 0.951 127 D CB 1.027 41.825 40.800 -0.004 0.000 1.079 127 D HN 0.842 nan 8.370 nan 0.000 0.509 128 G N 1.981 110.818 108.800 0.062 0.000 2.351 128 G HA2 0.030 3.991 3.960 0.000 0.000 0.353 128 G HA3 0.030 3.991 3.960 0.000 0.000 0.353 128 G C -1.577 173.454 174.900 0.218 0.000 1.358 128 G CA -1.119 44.007 45.100 0.044 0.000 0.995 128 G HN 0.574 nan 8.290 nan 0.000 0.611 129 H N -1.115 117.791 119.070 -0.273 0.000 2.589 129 H HA 0.544 5.101 4.556 0.000 0.000 0.351 129 H C -0.304 174.713 175.328 -0.519 0.000 1.074 129 H CA -0.815 54.946 56.048 -0.479 0.000 1.203 129 H CB 2.437 31.774 29.762 -0.708 0.000 1.558 129 H HN 0.784 nan 8.280 nan 0.000 0.522 130 V N 1.172 120.851 119.914 -0.392 0.000 2.257 130 V HA 0.317 4.437 4.120 0.000 0.000 0.269 130 V C -0.760 175.131 176.094 -0.339 0.000 1.040 130 V CA -0.760 61.360 62.300 -0.300 0.000 0.813 130 V CB -0.907 30.792 31.823 -0.208 0.000 1.065 130 V HN 0.510 nan 8.190 nan 0.000 0.457 131 Y N 5.667 125.876 120.300 -0.151 0.000 2.289 131 Y HA 0.636 5.186 4.550 0.000 0.000 0.332 131 Y C -1.578 174.224 175.900 -0.164 0.000 1.324 131 Y CA -2.120 55.837 58.100 -0.238 0.000 1.478 131 Y CB 0.567 38.930 38.460 -0.162 0.000 1.378 131 Y HN 0.401 nan 8.280 nan 0.000 0.558 138 L N -1.021 120.208 121.223 0.009 0.000 3.490 138 L HA 0.487 4.827 4.340 0.000 0.000 0.238 138 L C -0.932 175.915 176.870 -0.039 0.000 0.998 138 L CA -0.082 54.756 54.840 -0.003 0.000 1.044 138 L CB 1.899 43.959 42.059 0.002 0.000 1.618 138 L HN 1.111 nan 8.230 nan 0.000 0.438 139 T N 2.189 116.688 114.554 -0.091 0.000 2.952 139 T HA 0.616 4.966 4.350 0.000 0.000 0.305 139 T C -1.313 173.154 174.700 -0.388 0.000 1.064 139 T CA -0.410 61.594 62.100 -0.159 0.000 1.008 139 T CB 1.490 70.302 68.868 -0.092 0.000 1.078 139 T HN 0.402 nan 8.240 nan 0.000 0.459 140 L N 5.503 126.525 121.223 -0.334 0.000 2.426 140 L HA 0.453 4.793 4.340 0.000 0.000 0.271 140 L C -0.062 176.477 176.870 -0.553 0.000 1.169 140 L CA 0.521 55.118 54.840 -0.405 0.000 0.836 140 L CB 0.222 42.169 42.059 -0.187 0.000 1.112 140 L HN 0.713 nan 8.230 nan 0.000 0.465 141 H N 2.143 120.969 119.070 -0.407 0.000 2.869 141 H HA 0.822 5.378 4.556 -0.000 0.000 0.342 141 H C -0.410 174.571 175.328 -0.578 0.000 1.250 141 H CA -0.754 54.932 56.048 -0.603 0.000 1.217 141 H CB 1.757 30.795 29.762 -1.206 0.000 1.917 141 H HN 0.644 nan 8.280 nan 0.000 0.586 142 G N 0.467 109.056 108.800 -0.352 0.000 2.739 142 G HA2 0.379 4.339 3.960 0.000 0.000 0.292 142 G HA3 0.379 4.339 3.960 0.000 0.000 0.292 142 G C -1.113 173.761 174.900 -0.043 0.000 1.444 142 G CA -0.644 44.325 45.100 -0.219 0.000 1.144 142 G HN 0.351 nan 8.290 nan 0.000 0.550 143 K N 2.919 123.317 120.400 -0.004 0.000 2.423 143 K HA 0.411 4.731 4.320 0.000 0.000 0.234 143 K C -0.181 176.528 176.600 0.181 0.000 1.051 143 K CA -0.621 55.816 56.287 0.249 0.000 1.021 143 K CB 0.207 33.032 32.500 0.541 0.000 1.474 143 K HN 0.324 nan 8.250 nan 0.000 0.474 144 F N 0.166 120.099 119.950 -0.028 0.000 2.579 144 F HA -0.092 4.435 4.527 -0.000 0.000 0.311 144 F C 1.762 177.555 175.800 -0.011 0.000 1.272 144 F CA 0.461 58.433 58.000 -0.047 0.000 1.335 144 F CB 0.326 39.299 39.000 -0.046 0.000 1.191 144 F HN 0.344 nan 8.300 nan 0.000 0.575 145 S N 0.180 115.996 115.700 0.193 0.000 2.803 145 S HA 0.072 4.542 4.470 0.000 0.000 0.228 145 S C -1.036 173.638 174.600 0.124 0.000 0.953 145 S CA 0.276 58.545 58.200 0.116 0.000 0.983 145 S CB -1.014 62.237 63.200 0.085 0.000 0.784 145 S HN 0.538 nan 8.310 nan 0.000 0.498 146 D N -0.487 120.015 120.400 0.170 0.000 9.551 146 D HA 0.150 4.790 4.640 0.000 0.000 0.263 146 D C -0.229 176.105 176.300 0.057 0.000 2.648 146 D CA 0.904 54.974 54.000 0.118 0.000 2.594 146 D CB -0.597 40.245 40.800 0.071 0.000 1.074 146 D HN 0.538 nan 8.370 nan 0.000 0.665 147 G N 0.914 109.738 108.800 0.040 0.000 2.784 147 G HA2 0.339 4.300 3.960 0.000 0.000 0.686 147 G HA3 0.339 4.300 3.960 0.000 0.000 0.686 147 G C 0.025 174.904 174.900 -0.035 0.000 1.156 147 G CA 0.089 45.167 45.100 -0.037 0.000 0.757 147 G HN 0.903 nan 8.290 nan 0.000 0.642 161 K N -0.158 120.379 120.400 0.227 0.000 3.862 161 K HA 0.637 4.957 4.320 0.000 0.000 0.243 161 K C -0.500 176.142 176.600 0.070 0.000 1.020 161 K CA 0.161 56.543 56.287 0.157 0.000 1.799 161 K CB 0.490 33.196 32.500 0.344 0.000 2.987 161 K HN 0.012 nan 8.250 nan 0.000 0.818 162 S N 0.953 116.681 115.700 0.047 0.000 2.664 162 S HA 0.398 4.868 4.470 0.000 0.000 0.262 162 S C -0.744 173.594 174.600 -0.437 0.000 1.229 162 S CA -0.680 57.431 58.200 -0.149 0.000 1.151 162 S CB 0.039 63.224 63.200 -0.025 0.000 1.054 162 S HN 0.244 nan 8.310 nan 0.000 0.483 163 L N 3.169 123.864 121.223 -0.881 0.000 2.700 163 L HA 0.007 4.347 4.340 0.000 0.000 0.276 163 L C 1.321 177.608 176.870 -0.971 0.000 1.200 163 L CA 0.548 54.608 54.840 -1.301 0.000 0.951 163 L CB 0.133 41.198 42.059 -1.655 0.000 1.226 163 L HN 0.695 nan 8.230 nan 0.000 0.489 164 E N 4.488 124.395 120.200 -0.488 0.000 2.501 164 E HA 0.140 4.490 4.350 0.000 0.000 0.200 164 E C -0.100 176.562 176.600 0.103 0.000 1.016 164 E CA -0.097 56.249 56.400 -0.090 0.000 0.921 164 E CB 0.619 30.324 29.700 0.008 0.000 1.034 164 E HN 0.524 nan 8.360 nan 0.000 0.468 165 R N 0.104 120.645 120.500 0.068 0.000 6.104 165 R HA 0.002 4.342 4.340 0.000 0.000 0.281 165 R C -1.658 174.842 176.300 0.334 0.000 0.830 165 R CA -0.228 56.091 56.100 0.364 0.000 1.582 165 R CB -0.641 29.737 30.300 0.129 0.000 1.270 165 R HN -0.027 nan 8.270 nan 0.000 0.726 166 V N 1.580 121.799 119.914 0.507 0.000 2.975 166 V HA 1.030 5.150 4.120 0.000 0.000 0.318 166 V C -0.641 175.717 176.094 0.439 0.000 1.077 166 V CA -0.410 62.018 62.300 0.213 0.000 1.000 166 V CB 1.348 33.212 31.823 0.068 0.000 1.066 166 V HN 0.849 nan 8.190 nan 0.000 0.452 167 W N 0.740 122.156 121.300 0.192 0.000 3.213 167 W HA 0.841 5.501 4.660 -0.000 0.000 0.318 167 W C -2.032 174.534 176.519 0.079 0.000 1.248 167 W CA -1.266 56.175 57.345 0.161 0.000 1.187 167 W CB 0.874 30.431 29.460 0.163 0.000 1.403 167 W HN 0.521 nan 8.180 nan 0.000 0.556 168 V N 2.610 122.678 119.914 0.257 0.000 2.581 168 V HA 0.879 4.999 4.120 0.000 0.000 0.303 168 V C 0.159 176.375 176.094 0.203 0.000 1.041 168 V CA -0.212 62.124 62.300 0.059 0.000 0.907 168 V CB 1.076 32.916 31.823 0.029 0.000 0.994 168 V HN 0.866 nan 8.190 nan 0.000 0.442 177 Q N 1.274 121.092 119.800 0.030 0.000 2.314 177 Q HA 0.672 5.012 4.340 0.000 0.000 0.259 177 Q C -0.340 175.672 176.000 0.020 0.000 0.951 177 Q CA -0.330 55.486 55.803 0.021 0.000 0.909 177 Q CB 1.299 30.042 28.738 0.009 0.000 1.236 177 Q HN 0.649 nan 8.270 nan 0.000 0.444 178 A N 3.693 126.525 122.820 0.021 0.000 2.546 178 A HA 0.277 4.597 4.320 0.000 0.000 0.243 178 A C -0.291 177.296 177.584 0.005 0.000 1.063 178 A CA -0.389 51.659 52.037 0.018 0.000 0.757 178 A CB 0.116 19.125 19.000 0.016 0.000 0.991 178 A HN 0.678 nan 8.150 nan 0.000 0.503 179 V N 4.263 124.181 119.914 0.008 0.000 2.421 179 V HA -0.012 4.108 4.120 0.000 0.000 0.271 179 V C 1.626 177.693 176.094 -0.046 0.000 1.031 179 V CA 0.258 62.555 62.300 -0.005 0.000 1.032 179 V CB 0.251 32.116 31.823 0.070 0.000 1.009 179 V HN 1.116 nan 8.190 nan 0.000 0.477 180 Q N 7.611 127.385 119.800 -0.043 0.000 2.188 180 Q HA -0.233 4.107 4.340 0.000 0.000 0.217 180 Q C -0.238 175.724 176.000 -0.063 0.000 1.018 180 Q CA 3.193 58.971 55.803 -0.041 0.000 0.910 180 Q CB -1.220 27.498 28.738 -0.034 0.000 0.979 180 Q HN 0.690 nan 8.270 nan 0.000 0.413 181 P HA -0.156 nan 4.420 nan 0.000 0.215 181 P C 1.332 178.488 177.300 -0.241 0.000 1.153 181 P CA 1.703 64.675 63.100 -0.213 0.000 0.853 181 P CB -0.135 31.307 31.700 -0.429 0.000 0.788 182 V N 1.619 121.356 119.914 -0.295 0.000 2.223 182 V HA -0.263 3.857 4.120 0.000 0.000 0.244 182 V C 2.793 178.890 176.094 0.005 0.000 1.045 182 V CA 2.476 64.725 62.300 -0.084 0.000 1.000 182 V CB -1.661 30.138 31.823 -0.040 0.000 0.635 182 V HN 0.040 nan 8.190 nan 0.000 0.445 183 I N -0.244 120.321 120.570 -0.008 0.000 2.300 183 I HA -0.263 3.907 4.170 0.000 0.000 0.252 183 I C 1.867 177.995 176.117 0.019 0.000 1.119 183 I CA 1.934 63.239 61.300 0.009 0.000 1.384 183 I CB -1.079 36.923 38.000 0.004 0.000 1.062 183 I HN 0.263 nan 8.210 nan 0.000 0.426 184 D N 1.402 121.814 120.400 0.020 0.000 2.144 184 D HA -0.103 4.537 4.640 0.000 0.000 0.200 184 D C 2.306 178.636 176.300 0.050 0.000 0.978 184 D CA 1.732 55.754 54.000 0.036 0.000 0.833 184 D CB -0.013 40.813 40.800 0.044 0.000 0.961 184 D HN 0.582 nan 8.370 nan 0.000 0.470 185 A N 1.221 124.084 122.820 0.071 0.000 1.854 185 A HA -0.035 4.285 4.320 0.000 0.000 0.214 185 A C 1.600 179.206 177.584 0.037 0.000 1.192 185 A CA 0.322 52.401 52.037 0.069 0.000 0.611 185 A CB -0.582 18.493 19.000 0.126 0.000 0.832 185 A HN 0.094 nan 8.150 nan 0.000 0.442 189 A N 0.652 123.481 122.820 0.015 0.000 2.466 189 A HA 0.451 4.771 4.320 0.000 0.000 0.238 189 A C 0.526 178.119 177.584 0.014 0.000 1.074 189 A CA 0.930 52.969 52.037 0.003 0.000 0.774 189 A CB 0.037 19.033 19.000 -0.008 0.000 1.015 189 A HN 0.298 nan 8.150 nan 0.000 0.498 190 D N -0.791 119.611 120.400 0.003 0.000 2.338 190 D HA 0.117 4.757 4.640 0.000 0.000 0.224 190 D C 0.695 176.989 176.300 -0.010 0.000 0.967 190 D CA 1.147 55.158 54.000 0.018 0.000 0.896 190 D CB 0.250 41.053 40.800 0.006 0.000 1.028 190 D HN 0.639 nan 8.370 nan 0.000 0.493 191 Q N 0.627 120.400 119.800 -0.044 0.000 2.292 191 Q HA 0.449 4.789 4.340 0.000 0.000 0.270 191 Q C -1.630 174.343 176.000 -0.045 0.000 1.024 191 Q CA -0.420 55.355 55.803 -0.047 0.000 0.768 191 Q CB 1.408 30.100 28.738 -0.077 0.000 1.250 191 Q HN 0.028 nan 8.270 nan 0.000 0.447 192 I N 4.407 124.960 120.570 -0.029 0.000 2.312 192 I HA 0.358 4.528 4.170 0.000 0.000 0.290 192 I C -0.584 175.516 176.117 -0.029 0.000 1.008 192 I CA -0.900 60.385 61.300 -0.025 0.000 1.226 192 I CB 1.582 39.576 38.000 -0.010 0.000 1.371 192 I HN 0.399 nan 8.210 nan 0.000 0.468 193 V N 7.550 127.438 119.914 -0.043 0.000 2.547 193 V HA 0.463 4.583 4.120 0.000 0.000 0.299 193 V C -0.349 175.726 176.094 -0.032 0.000 1.040 193 V CA -0.660 61.609 62.300 -0.052 0.000 0.913 193 V CB 2.015 33.783 31.823 -0.092 0.000 0.992 193 V HN 0.360 nan 8.190 nan 0.000 0.449 194 L N 3.783 125.004 121.223 -0.002 0.000 2.404 194 L HA 0.921 5.261 4.340 0.000 0.000 0.272 194 L C 0.292 177.193 176.870 0.051 0.000 0.980 194 L CA 0.537 55.397 54.840 0.034 0.000 0.836 194 L CB 1.153 43.255 42.059 0.071 0.000 1.238 194 L HN 1.050 nan 8.230 nan 0.000 0.408 195 G N 3.661 112.455 108.800 -0.010 0.000 2.603 195 G HA2 -0.031 3.929 3.960 0.000 0.000 0.686 195 G HA3 -0.031 3.929 3.960 0.000 0.000 0.686 195 G C -3.088 171.709 174.900 -0.173 0.000 1.286 195 G CA -1.160 43.905 45.100 -0.059 0.000 0.871 195 G HN 0.402 nan 8.290 nan 0.000 0.568 196 P HA 0.506 nan 4.420 nan 0.000 0.273 196 P C 0.798 178.071 177.300 -0.045 0.000 1.258 196 P CA 1.481 64.490 63.100 -0.153 0.000 0.802 196 P CB 0.439 32.053 31.700 -0.143 0.000 1.040 197 G N -1.820 106.984 108.800 0.006 0.000 2.406 197 G HA2 0.067 4.027 3.960 0.000 0.000 0.680 197 G HA3 0.067 4.027 3.960 0.000 0.000 0.680 197 G C -0.806 174.110 174.900 0.028 0.000 1.338 197 G CA -0.796 44.311 45.100 0.012 0.000 0.941 197 G HN 0.415 nan 8.290 nan 0.000 0.633 198 S N -0.234 115.473 115.700 0.012 0.000 2.572 198 S HA 0.274 4.744 4.470 0.000 0.000 0.279 198 S C 1.711 176.274 174.600 -0.061 0.000 1.341 198 S CA -0.354 57.843 58.200 -0.004 0.000 1.043 198 S CB 1.123 64.328 63.200 0.008 0.000 0.887 198 S HN 0.630 nan 8.310 nan 0.000 0.516 199 L N 1.830 122.951 121.223 -0.169 0.000 2.005 199 L HA 0.020 4.360 4.340 0.000 0.000 0.207 199 L C 1.774 178.376 176.870 -0.447 0.000 1.072 199 L CA 1.913 56.519 54.840 -0.390 0.000 0.744 199 L CB -0.898 40.738 42.059 -0.705 0.000 0.895 199 L HN 0.701 nan 8.230 nan 0.000 0.433 200 F N -1.393 118.467 119.950 -0.150 0.000 2.293 200 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 200 F C 2.362 178.095 175.800 -0.112 0.000 1.089 200 F CA 1.147 59.054 58.000 -0.155 0.000 1.377 200 F CB -1.273 37.630 39.000 -0.162 0.000 1.051 200 F HN -0.006 nan 8.300 nan 0.000 0.511 201 T N -2.025 112.579 114.554 0.083 0.000 2.976 201 T HA -0.057 4.293 4.350 0.000 0.000 0.257 201 T C 2.070 176.772 174.700 0.003 0.000 1.051 201 T CA 1.323 63.444 62.100 0.034 0.000 1.141 201 T CB -0.080 68.805 68.868 0.029 0.000 0.881 201 T HN 0.209 nan 8.240 nan 0.000 0.461 202 S N 0.307 116.000 115.700 -0.012 0.000 2.541 202 S HA 0.200 4.670 4.470 0.000 0.000 0.219 202 S C 1.973 176.556 174.600 -0.029 0.000 1.025 202 S CA -0.130 58.059 58.200 -0.018 0.000 0.917 202 S CB -0.392 62.800 63.200 -0.014 0.000 0.859 202 S HN 0.352 nan 8.310 nan 0.000 0.584 203 I N 2.343 122.885 120.570 -0.047 0.000 2.142 203 I HA -0.125 4.045 4.170 0.000 0.000 0.240 203 I C 2.288 178.361 176.117 -0.073 0.000 1.078 203 I CA 0.823 62.089 61.300 -0.056 0.000 1.343 203 I CB -0.372 37.589 38.000 -0.066 0.000 1.046 203 I HN 0.316 nan 8.210 nan 0.000 0.405 204 L N 1.465 122.615 121.223 -0.121 0.000 1.994 204 L HA -0.097 4.243 4.340 0.000 0.000 0.208 204 L C -0.105 176.760 176.870 -0.008 0.000 1.071 204 L CA 2.401 57.173 54.840 -0.112 0.000 0.745 204 L CB -2.754 39.167 42.059 -0.230 0.000 0.892 204 L HN 0.171 nan 8.230 nan 0.000 0.431 205 P HA -0.162 nan 4.420 nan 0.000 0.223 205 P C 0.787 178.104 177.300 0.027 0.000 1.140 205 P CA 1.331 64.445 63.100 0.023 0.000 0.783 205 P CB 0.037 31.738 31.700 0.001 0.000 0.759 206 N N -1.293 117.417 118.700 0.017 0.000 2.454 206 N HA 0.121 4.861 4.740 0.000 0.000 0.177 206 N C 1.817 177.344 175.510 0.029 0.000 1.049 206 N CA 0.288 53.351 53.050 0.022 0.000 0.887 206 N CB -0.313 38.181 38.487 0.011 0.000 1.095 206 N HN 0.184 nan 8.380 nan 0.000 0.446 207 L N 0.250 121.488 121.223 0.024 0.000 2.130 207 L HA -0.028 4.312 4.340 0.000 0.000 0.200 207 L C 2.342 179.252 176.870 0.068 0.000 1.075 207 L CA 1.028 55.887 54.840 0.033 0.000 0.768 207 L CB -0.762 41.303 42.059 0.010 0.000 0.933 207 L HN 0.128 nan 8.230 nan 0.000 0.451 208 T N 0.582 115.197 114.554 0.102 0.000 2.774 208 T HA -0.258 4.092 4.350 0.000 0.000 0.264 208 T C 0.988 175.770 174.700 0.136 0.000 1.037 208 T CA 1.013 63.216 62.100 0.171 0.000 1.152 208 T CB -0.626 68.392 68.868 0.251 0.000 0.842 208 T HN 0.153 nan 8.240 nan 0.000 0.483 209 I N 2.076 122.708 120.570 0.103 0.000 2.593 209 I HA 0.096 4.266 4.170 0.000 0.000 0.304 209 I C 2.050 178.205 176.117 0.063 0.000 1.176 209 I CA 0.090 61.441 61.300 0.084 0.000 1.533 209 I CB -0.420 37.620 38.000 0.067 0.000 1.492 209 I HN 0.347 nan 8.210 nan 0.000 0.704 210 G N 5.774 114.611 108.800 0.060 0.000 2.927 210 G HA2 -0.400 3.560 3.960 0.000 0.000 0.229 210 G HA3 -0.400 3.560 3.960 0.000 0.000 0.229 210 G C 1.376 176.294 174.900 0.030 0.000 1.102 210 G CA 1.310 46.434 45.100 0.040 0.000 0.742 210 G HN 0.647 nan 8.290 nan 0.000 0.652 211 N N -0.037 118.680 118.700 0.028 0.000 2.244 211 N HA -0.008 4.732 4.740 0.000 0.000 0.183 211 N C 2.160 177.682 175.510 0.020 0.000 1.016 211 N CA 1.121 54.183 53.050 0.020 0.000 0.866 211 N CB 0.103 38.601 38.487 0.017 0.000 0.980 211 N HN 0.502 nan 8.380 nan 0.000 0.430 212 I N 0.578 121.164 120.570 0.026 0.000 3.030 212 I HA 0.031 4.201 4.170 0.000 0.000 0.270 212 I C 1.975 178.107 176.117 0.025 0.000 1.211 212 I CA 0.301 61.615 61.300 0.024 0.000 1.479 212 I CB 0.010 38.027 38.000 0.028 0.000 1.105 212 I HN -0.023 nan 8.210 nan 0.000 0.447 213 G N 0.309 109.127 108.800 0.030 0.000 2.534 213 G HA2 -0.131 3.829 3.960 0.000 0.000 0.217 213 G HA3 -0.131 3.829 3.960 0.000 0.000 0.217 213 G C 1.673 176.587 174.900 0.023 0.000 1.128 213 G CA 0.085 45.203 45.100 0.030 0.000 0.784 213 G HN 0.303 nan 8.290 nan 0.000 0.542 214 R N -0.060 120.451 120.500 0.019 0.000 2.254 214 R HA 0.277 4.617 4.340 0.000 0.000 0.195 214 R C 2.768 179.075 176.300 0.013 0.000 0.957 214 R CA 0.619 56.728 56.100 0.015 0.000 1.024 214 R CB 0.051 30.359 30.300 0.012 0.000 0.952 214 R HN 0.297 nan 8.270 nan 0.000 0.484 215 A N 0.792 123.621 122.820 0.015 0.000 1.897 215 A HA -0.054 4.266 4.320 0.000 0.000 0.215 215 A C 2.191 179.783 177.584 0.013 0.000 1.181 215 A CA 0.877 52.922 52.037 0.014 0.000 0.620 215 A CB -0.320 18.689 19.000 0.015 0.000 0.821 215 A HN 0.064 nan 8.150 nan 0.000 0.443 216 V N -0.653 119.269 119.914 0.013 0.000 2.469 216 V HA -0.303 3.817 4.120 0.000 0.000 0.251 216 V C 2.257 178.357 176.094 0.009 0.000 1.064 216 V CA 2.038 64.344 62.300 0.010 0.000 1.066 216 V CB -0.870 30.958 31.823 0.009 0.000 0.667 216 V HN 0.722 nan 8.190 nan 0.000 0.461 217 C N -0.616 118.690 119.300 0.010 0.000 2.696 217 C HA 0.148 4.608 4.460 0.000 0.000 0.264 217 C C 2.015 177.011 174.990 0.009 0.000 1.288 217 C CA -0.217 58.806 59.018 0.009 0.000 1.717 217 C CB -0.900 26.846 27.740 0.009 0.000 1.893 217 C HN 0.605 nan 8.230 nan 0.000 0.577 218 E N 0.291 120.497 120.200 0.010 0.000 2.498 218 E HA 0.085 4.435 4.350 0.000 0.000 0.203 218 E C 0.538 177.145 176.600 0.012 0.000 1.013 218 E CA -0.085 56.321 56.400 0.010 0.000 0.927 218 E CB 0.367 30.073 29.700 0.010 0.000 1.012 218 E HN 0.269 nan 8.360 nan 0.000 0.482 219 S N 1.283 116.990 115.700 0.012 0.000 2.562 219 S HA -0.001 4.469 4.470 0.000 0.000 0.281 219 S C 0.560 175.170 174.600 0.016 0.000 1.333 219 S CA -0.250 57.959 58.200 0.014 0.000 1.052 219 S CB 0.534 63.742 63.200 0.013 0.000 0.884 219 S HN 0.122 nan 8.310 nan 0.000 0.506 220 D N 1.828 122.239 120.400 0.019 0.000 2.328 220 D HA 0.181 4.821 4.640 0.000 0.000 0.226 220 D C 0.410 176.727 176.300 0.028 0.000 1.066 220 D CA 0.154 54.167 54.000 0.023 0.000 0.861 220 D CB 0.177 40.992 40.800 0.025 0.000 0.912 220 D HN 0.507 nan 8.370 nan 0.000 0.521 221 A N 0.693 123.527 122.820 0.022 0.000 2.316 221 A HA 0.227 4.547 4.320 0.000 0.000 0.284 221 A C 0.347 177.941 177.584 0.016 0.000 1.115 221 A CA -0.412 51.637 52.037 0.020 0.000 0.812 221 A CB 1.146 20.152 19.000 0.010 0.000 1.064 221 A HN -0.007 nan 8.150 nan 0.000 0.489 222 E N 1.453 121.662 120.200 0.015 0.000 2.289 222 E HA 0.409 4.759 4.350 0.000 0.000 0.278 222 E C -0.984 175.619 176.600 0.005 0.000 1.032 222 E CA -0.329 56.079 56.400 0.013 0.000 0.854 222 E CB 0.816 30.526 29.700 0.018 0.000 1.046 222 E HN 0.408 nan 8.360 nan 0.000 0.409 223 V N 4.709 124.628 119.914 0.008 0.000 2.465 223 V HA 0.270 4.390 4.120 0.000 0.000 0.279 223 V C 0.008 176.111 176.094 0.016 0.000 1.045 223 V CA -0.561 61.744 62.300 0.008 0.000 0.938 223 V CB 1.437 33.266 31.823 0.010 0.000 0.986 223 V HN 0.426 nan 8.190 nan 0.000 0.467 224 V N 4.883 124.805 119.914 0.014 0.000 2.638 224 V HA 0.434 4.554 4.120 0.000 0.000 0.306 224 V C -1.278 174.845 176.094 0.048 0.000 1.052 224 V CA -0.767 61.541 62.300 0.014 0.000 0.885 224 V CB 1.953 33.755 31.823 -0.034 0.000 0.999 224 V HN 0.785 nan 8.190 nan 0.000 0.424 225 Y N 5.436 125.689 120.300 -0.079 0.000 2.331 225 Y HA 0.668 5.218 4.550 0.000 0.000 0.334 225 Y C -0.438 175.389 175.900 -0.122 0.000 0.960 225 Y CA -1.147 56.899 58.100 -0.091 0.000 1.130 225 Y CB 1.490 39.916 38.460 -0.056 0.000 1.164 225 Y HN 0.590 nan 8.280 nan 0.000 0.458 226 I N 7.401 127.537 120.570 -0.723 0.000 2.269 226 I HA 0.138 4.308 4.170 0.000 0.000 0.293 226 I C 0.202 175.648 176.117 -1.118 0.000 1.106 226 I CA -0.273 60.550 61.300 -0.794 0.000 1.248 226 I CB 0.072 37.644 38.000 -0.712 0.000 1.444 226 I HN 0.657 nan 8.210 nan 0.000 0.497 227 C N 7.452 126.130 119.300 -1.036 0.000 2.657 227 C HA 0.069 4.529 4.460 0.000 0.000 0.420 227 C C 0.948 175.798 174.990 -0.234 0.000 1.323 227 C CA -0.475 58.082 59.018 -0.767 0.000 1.894 227 C CB -0.637 26.931 27.740 -0.286 0.000 2.681 227 C HN 0.702 nan 8.230 nan 0.000 0.613 228 N N 4.863 123.464 118.700 -0.164 0.000 2.416 228 N HA 0.126 4.866 4.740 0.000 0.000 0.246 228 N C 0.279 175.725 175.510 -0.108 0.000 1.260 228 N CA -0.029 53.005 53.050 -0.027 0.000 0.897 228 N CB 0.451 38.941 38.487 0.005 0.000 1.110 228 N HN 0.527 nan 8.380 nan 0.000 0.439 235 E N 0.571 120.705 120.200 -0.110 0.000 2.023 235 E HA -0.071 4.279 4.350 0.000 0.000 0.196 235 E C 1.431 177.923 176.600 -0.181 0.000 1.003 235 E CA 1.699 58.033 56.400 -0.110 0.000 0.809 235 E CB -0.126 29.635 29.700 0.103 0.000 0.755 235 E HN 0.300 nan 8.360 nan 0.000 0.449 236 T N 1.147 115.466 114.554 -0.392 0.000 3.174 236 T HA 0.052 4.402 4.350 0.000 0.000 0.269 236 T C -0.588 173.793 174.700 -0.531 0.000 1.017 236 T CA -0.292 61.165 62.100 -1.071 0.000 0.899 236 T CB 0.131 68.505 68.868 -0.823 0.000 1.077 236 T HN 0.022 nan 8.240 nan 0.000 0.552 237 D N 3.938 124.266 120.400 -0.120 0.000 2.472 237 D HA 0.029 4.670 4.640 0.000 0.000 0.248 237 D C 0.538 176.991 176.300 0.256 0.000 1.174 237 D CA 0.507 54.553 54.000 0.076 0.000 0.883 237 D CB 0.268 41.102 40.800 0.057 0.000 1.149 237 D HN 0.143 nan 8.370 nan 0.000 0.488 238 N N 0.789 119.632 118.700 0.238 0.000 2.925 238 N HA -0.206 4.535 4.740 0.000 0.000 0.244 238 N C -0.047 175.658 175.510 0.325 0.000 1.000 238 N CA 0.471 53.663 53.050 0.238 0.000 0.895 238 N CB -1.563 37.024 38.487 0.167 0.000 1.119 238 N HN 0.270 nan 8.380 nan 0.000 0.569 239 F N 1.486 121.487 119.950 0.084 0.000 2.380 239 F HA 0.426 4.953 4.527 0.000 0.000 0.295 239 F C 1.722 177.637 175.800 0.192 0.000 1.292 239 F CA 0.020 58.082 58.000 0.103 0.000 1.248 239 F CB 0.369 39.366 39.000 -0.004 0.000 1.338 239 F HN 0.114 nan 8.300 nan 0.000 0.524 240 S N -1.585 114.368 115.700 0.422 0.000 2.638 240 S HA 0.348 4.818 4.470 0.000 0.000 0.274 240 S C -0.063 174.781 174.600 0.407 0.000 1.157 240 S CA -0.442 57.951 58.200 0.321 0.000 0.826 240 S CB 1.393 64.698 63.200 0.174 0.000 1.139 240 S HN 0.447 nan 8.310 nan 0.000 0.474 241 D N 2.021 122.580 120.400 0.265 0.000 2.133 241 D HA -0.174 4.466 4.640 0.000 0.000 0.192 241 D C 2.045 178.503 176.300 0.263 0.000 1.001 241 D CA 1.926 56.068 54.000 0.236 0.000 0.844 241 D CB -1.038 39.889 40.800 0.212 0.000 0.944 241 D HN 0.730 nan 8.370 nan 0.000 0.447 242 A N 1.220 124.149 122.820 0.181 0.000 1.849 242 A HA -0.288 4.032 4.320 0.000 0.000 0.217 242 A C 1.989 179.619 177.584 0.077 0.000 1.202 242 A CA 2.295 54.389 52.037 0.095 0.000 0.629 242 A CB -0.971 18.053 19.000 0.040 0.000 0.834 242 A HN 0.171 nan 8.150 nan 0.000 0.447 243 D N -1.067 119.358 120.400 0.042 0.000 2.149 243 D HA -0.210 4.430 4.640 0.000 0.000 0.194 243 D C 1.713 178.041 176.300 0.048 0.000 1.001 243 D CA 2.073 55.992 54.000 -0.134 0.000 0.849 243 D CB -0.518 39.952 40.800 -0.550 0.000 0.939 243 D HN 0.700 nan 8.370 nan 0.000 0.449 244 H N 0.250 119.434 119.070 0.191 0.000 2.267 244 H HA -0.086 4.470 4.556 0.000 0.000 0.297 244 H C 2.418 177.675 175.328 -0.118 0.000 1.080 244 H CA 1.238 57.362 56.048 0.127 0.000 1.278 244 H CB -0.605 29.264 29.762 0.178 0.000 1.365 244 H HN -0.060 nan 8.280 nan 0.000 0.489 245 V N 0.675 120.590 119.914 0.002 0.000 2.252 245 V HA -0.342 3.778 4.120 0.000 0.000 0.249 245 V C 2.503 178.547 176.094 -0.084 0.000 1.056 245 V CA 2.320 64.539 62.300 -0.135 0.000 1.022 245 V CB -0.596 31.209 31.823 -0.031 0.000 0.641 245 V HN 0.350 nan 8.190 nan 0.000 0.445 246 R N -0.274 120.207 120.500 -0.031 0.000 2.113 246 R HA -0.190 4.150 4.340 0.000 0.000 0.244 246 R C 2.235 178.534 176.300 -0.001 0.000 1.142 246 R CA 2.154 58.239 56.100 -0.025 0.000 0.953 246 R CB -0.499 29.776 30.300 -0.042 0.000 0.860 246 R HN 0.399 nan 8.270 nan 0.000 0.438 247 V N 1.177 121.097 119.914 0.011 0.000 2.392 247 V HA -0.268 3.852 4.120 0.000 0.000 0.249 247 V C 2.355 178.471 176.094 0.037 0.000 1.059 247 V CA 1.750 64.091 62.300 0.069 0.000 1.051 247 V CB -0.371 31.485 31.823 0.054 0.000 0.658 247 V HN 0.331 nan 8.190 nan 0.000 0.455 248 L N -0.299 120.864 121.223 -0.101 0.000 1.937 248 L HA -0.163 4.177 4.340 0.000 0.000 0.213 248 L C 2.548 179.419 176.870 0.001 0.000 1.077 248 L CA 1.797 56.559 54.840 -0.129 0.000 0.758 248 L CB -0.849 41.062 42.059 -0.246 0.000 0.888 248 L HN 0.323 nan 8.230 nan 0.000 0.433 249 N N 0.177 118.862 118.700 -0.024 0.000 2.073 249 N HA -0.311 4.429 4.740 0.000 0.000 0.199 249 N C 1.828 177.364 175.510 0.044 0.000 1.023 249 N CA 1.825 54.877 53.050 0.004 0.000 0.880 249 N CB -0.582 37.898 38.487 -0.011 0.000 1.052 249 N HN 0.255 nan 8.380 nan 0.000 0.449 250 R N 0.301 120.835 120.500 0.057 0.000 2.153 250 R HA -0.189 4.151 4.340 0.000 0.000 0.252 250 R C 1.546 177.878 176.300 0.054 0.000 1.158 250 R CA 1.662 57.795 56.100 0.055 0.000 0.975 250 R CB -0.319 30.026 30.300 0.075 0.000 0.871 250 R HN 0.404 nan 8.270 nan 0.000 0.450 251 H N -1.312 117.771 119.070 0.021 0.000 2.545 251 H HA 0.105 4.661 4.556 -0.000 0.000 0.282 251 H C -0.341 175.003 175.328 0.025 0.000 1.020 251 H CA 0.704 56.777 56.048 0.041 0.000 1.243 251 H CB 0.196 29.983 29.762 0.042 0.000 1.377 251 H HN 0.025 nan 8.280 nan 0.000 0.581 258 N N 1.959 120.669 118.700 0.016 0.000 2.349 258 N HA 0.136 4.876 4.740 0.000 0.000 0.180 258 N C 0.085 175.605 175.510 0.017 0.000 1.024 258 N CA 0.903 53.962 53.050 0.014 0.000 0.869 258 N CB 0.489 38.984 38.487 0.015 0.000 1.022 258 N HN 0.549 nan 8.380 nan 0.000 0.433 259 T N 0.292 114.863 114.554 0.028 0.000 2.906 259 T HA 0.478 4.828 4.350 0.000 0.000 0.295 259 T C -0.995 173.737 174.700 0.052 0.000 1.061 259 T CA -0.519 61.599 62.100 0.029 0.000 1.000 259 T CB 3.099 71.978 68.868 0.018 0.000 1.103 259 T HN -0.222 nan 8.240 nan 0.000 0.486 260 V N 2.545 122.490 119.914 0.052 0.000 2.656 260 V HA 0.618 4.738 4.120 0.000 0.000 0.307 260 V C -1.519 174.586 176.094 0.017 0.000 1.051 260 V CA -0.949 61.388 62.300 0.062 0.000 0.893 260 V CB 1.701 33.603 31.823 0.131 0.000 0.999 260 V HN 0.721 nan 8.190 nan 0.000 0.426 261 L N 7.252 128.423 121.223 -0.086 0.000 2.287 261 L HA 0.472 4.812 4.340 0.000 0.000 0.280 261 L C -0.162 176.764 176.870 0.093 0.000 1.055 261 L CA 0.030 54.848 54.840 -0.037 0.000 0.863 261 L CB 1.411 43.196 42.059 -0.457 0.000 1.245 261 L HN 0.592 nan 8.230 nan 0.000 0.432 262 V N 0.636 120.694 119.914 0.240 0.000 2.407 262 V HA 0.470 4.590 4.120 0.000 0.000 0.278 262 V C 0.345 176.526 176.094 0.145 0.000 1.037 262 V CA -0.868 61.498 62.300 0.109 0.000 0.900 262 V CB 1.332 33.095 31.823 -0.101 0.000 0.983 262 V HN 0.702 nan 8.190 nan 0.000 0.459 263 N N 3.381 122.169 118.700 0.147 0.000 2.401 263 N HA 0.083 4.824 4.740 0.000 0.000 0.255 263 N C 0.796 176.231 175.510 -0.126 0.000 1.110 263 N CA 0.406 53.476 53.050 0.034 0.000 0.949 263 N CB 1.774 40.302 38.487 0.069 0.000 1.110 263 N HN 0.899 nan 8.380 nan 0.000 0.490 264 T N 1.656 116.086 114.554 -0.206 0.000 3.081 264 T HA -0.014 4.336 4.350 0.000 0.000 0.255 264 T C 0.315 174.945 174.700 -0.117 0.000 1.113 264 T CA 0.205 62.206 62.100 -0.165 0.000 1.082 264 T CB -0.008 68.758 68.868 -0.171 0.000 0.939 264 T HN 0.527 nan 8.240 nan 0.000 0.506 265 E N 2.401 122.523 120.200 -0.130 0.000 2.376 265 E HA 0.155 4.505 4.350 0.000 0.000 0.266 265 E C -0.267 176.283 176.600 -0.084 0.000 1.009 265 E CA 0.178 56.516 56.400 -0.103 0.000 0.902 265 E CB 0.533 30.166 29.700 -0.110 0.000 0.972 265 E HN 0.207 nan 8.360 nan 0.000 0.439 266 K N 3.447 123.806 120.400 -0.067 0.000 2.316 266 K HA 0.206 4.527 4.320 0.000 0.000 0.289 266 K C -1.047 175.509 176.600 -0.073 0.000 1.070 266 K CA -0.576 55.679 56.287 -0.053 0.000 0.928 266 K CB 0.588 33.069 32.500 -0.031 0.000 1.039 266 K HN 0.327 nan 8.250 nan 0.000 0.480 267 V N 7.218 127.084 119.914 -0.080 0.000 2.488 267 V HA 0.157 4.277 4.120 0.000 0.000 0.277 267 V C -2.003 174.057 176.094 -0.056 0.000 1.046 267 V CA -1.608 60.620 62.300 -0.121 0.000 0.986 267 V CB 0.746 32.495 31.823 -0.123 0.000 0.989 267 V HN 0.780 nan 8.190 nan 0.000 0.475 268 P HA 0.176 nan 4.420 nan 0.000 0.276 268 P C 0.811 178.174 177.300 0.106 0.000 1.230 268 P CA -0.287 62.838 63.100 0.042 0.000 0.776 268 P CB 0.880 32.620 31.700 0.066 0.000 0.888 269 E N 2.687 122.936 120.200 0.081 0.000 2.017 269 E HA -0.339 4.011 4.350 0.000 0.000 0.220 269 E C 0.695 177.367 176.600 0.119 0.000 1.032 269 E CA 2.042 58.494 56.400 0.087 0.000 0.888 269 E CB -0.310 29.425 29.700 0.059 0.000 0.801 269 E HN 0.441 nan 8.360 nan 0.000 0.503 270 D N -0.527 119.932 120.400 0.098 0.000 2.332 270 D HA -0.210 4.430 4.640 0.000 0.000 0.209 270 D C 0.923 177.302 176.300 0.132 0.000 0.988 270 D CA 0.915 54.971 54.000 0.093 0.000 0.912 270 D CB -0.463 40.368 40.800 0.052 0.000 0.899 270 D HN 0.210 nan 8.370 nan 0.000 0.477 274 F N 2.556 122.416 119.950 -0.150 0.000 2.063 274 F HA -0.174 4.353 4.527 0.000 0.000 0.298 274 F C 1.268 176.854 175.800 -0.357 0.000 1.105 274 F CA 2.055 59.860 58.000 -0.325 0.000 1.215 274 F CB -0.288 38.364 39.000 -0.581 0.000 0.972 274 F HN 0.077 nan 8.300 nan 0.000 0.483 282 K N 0.730 121.162 120.400 0.054 0.000 2.491 282 K HA 0.454 4.774 4.320 0.000 0.000 0.275 282 K C -1.961 174.672 176.600 0.055 0.000 0.982 282 K CA -0.661 55.661 56.287 0.058 0.000 0.794 282 K CB 1.360 33.901 32.500 0.069 0.000 1.488 282 K HN 0.720 nan 8.250 nan 0.000 0.360 283 Q N 1.477 121.310 119.800 0.056 0.000 2.316 283 Q HA 0.427 4.767 4.340 0.000 0.000 0.264 283 Q C -1.090 174.955 176.000 0.076 0.000 0.987 283 Q CA -0.889 54.941 55.803 0.044 0.000 0.852 283 Q CB 1.855 30.605 28.738 0.019 0.000 1.287 283 Q HN 0.373 nan 8.270 nan 0.000 0.448 284 V N 3.378 123.337 119.914 0.076 0.000 2.625 284 V HA -0.042 4.078 4.120 0.000 0.000 0.305 284 V C 0.416 176.580 176.094 0.118 0.000 1.055 284 V CA 0.379 62.752 62.300 0.122 0.000 1.209 284 V CB 0.490 32.325 31.823 0.020 0.000 0.877 284 V HN 0.823 nan 8.190 nan 0.000 0.489 285 S N 2.352 118.151 115.700 0.165 0.000 2.634 285 S HA 0.318 4.788 4.470 0.000 0.000 0.261 285 S C -0.219 174.508 174.600 0.212 0.000 1.271 285 S CA -0.288 58.006 58.200 0.157 0.000 0.985 285 S CB 0.434 63.718 63.200 0.140 0.000 0.968 285 S HN 0.909 nan 8.310 nan 0.000 0.568 286 H N 1.039 120.155 119.070 0.075 0.000 2.800 286 H HA 0.496 5.052 4.556 0.000 0.000 0.322 286 H C -1.650 173.734 175.328 0.095 0.000 0.979 286 H CA -1.068 55.030 56.048 0.083 0.000 1.277 286 H CB 0.612 30.419 29.762 0.074 0.000 1.484 286 H HN 0.450 nan 8.280 nan 0.000 0.512 287 D N 4.451 124.853 120.400 0.003 0.000 2.462 287 D HA 0.051 4.691 4.640 0.000 0.000 0.245 287 D C 0.360 176.610 176.300 -0.082 0.000 1.122 287 D CA -0.576 53.376 54.000 -0.080 0.000 0.864 287 D CB 0.189 40.994 40.800 0.008 0.000 1.098 287 D HN 0.392 nan 8.370 nan 0.000 0.541 288 F N 4.111 123.865 119.950 -0.327 0.000 2.031 288 F HA -0.032 4.495 4.527 0.000 0.000 0.295 288 F C 2.190 177.962 175.800 -0.046 0.000 1.133 288 F CA 1.415 59.319 58.000 -0.161 0.000 1.188 288 F CB 0.080 38.981 39.000 -0.166 0.000 0.974 288 F HN 0.337 nan 8.300 nan 0.000 0.473 289 R N -0.002 120.614 120.500 0.193 0.000 2.122 289 R HA -0.208 4.132 4.340 0.000 0.000 0.236 289 R C 2.508 178.795 176.300 -0.022 0.000 1.129 289 R CA 1.777 57.936 56.100 0.099 0.000 0.925 289 R CB -1.453 28.911 30.300 0.108 0.000 0.850 289 R HN 0.534 nan 8.270 nan 0.000 0.431 290 G N 0.693 109.485 108.800 -0.013 0.000 2.507 290 G HA2 -0.273 3.687 3.960 0.000 0.000 0.221 290 G HA3 -0.273 3.687 3.960 0.000 0.000 0.221 290 G C 1.234 176.107 174.900 -0.046 0.000 1.119 290 G CA 0.590 45.676 45.100 -0.024 0.000 0.751 290 G HN 0.169 nan 8.290 nan 0.000 0.574 291 L N 0.060 121.237 121.223 -0.078 0.000 2.095 291 L HA 0.185 4.525 4.340 0.000 0.000 0.204 291 L C 2.852 179.631 176.870 -0.152 0.000 1.080 291 L CA 1.145 55.928 54.840 -0.094 0.000 0.759 291 L CB -0.431 41.570 42.059 -0.097 0.000 0.914 291 L HN 0.035 nan 8.230 nan 0.000 0.439 292 R N 0.325 120.675 120.500 -0.251 0.000 2.061 292 R HA -0.095 4.245 4.340 0.000 0.000 0.230 292 R C 1.796 178.041 176.300 -0.093 0.000 1.140 292 R CA 1.342 57.311 56.100 -0.219 0.000 0.940 292 R CB -0.932 29.216 30.300 -0.254 0.000 0.839 292 R HN 0.497 nan 8.270 nan 0.000 0.429 293 E N 1.038 121.203 120.200 -0.058 0.000 2.483 293 E HA -0.216 4.134 4.350 0.000 0.000 0.205 293 E C 0.943 177.527 176.600 -0.027 0.000 1.075 293 E CA 0.576 56.961 56.400 -0.026 0.000 0.889 293 E CB -0.162 29.530 29.700 -0.013 0.000 0.816 293 E HN 0.371 nan 8.360 nan 0.000 0.567 294 Q N 0.385 120.161 119.800 -0.039 0.000 2.157 294 Q HA 0.062 4.402 4.340 0.000 0.000 0.229 294 Q C -0.408 175.576 176.000 -0.027 0.000 0.827 294 Q CA -0.281 55.504 55.803 -0.030 0.000 1.055 294 Q CB 0.333 29.053 28.738 -0.030 0.000 1.157 294 Q HN 0.135 nan 8.270 nan 0.000 0.482 295 N N -0.408 118.275 118.700 -0.027 0.000 2.735 295 N HA -0.201 4.539 4.740 0.000 0.000 0.248 295 N C -1.676 173.821 175.510 -0.022 0.000 1.083 295 N CA 0.595 53.633 53.050 -0.020 0.000 0.703 295 N CB -1.433 37.048 38.487 -0.010 0.000 1.005 295 N HN 0.370 nan 8.380 nan 0.000 0.550 296 C N 0.490 119.766 119.300 -0.040 0.000 2.456 296 C HA 0.704 5.164 4.460 0.000 0.000 0.325 296 C C 0.544 175.498 174.990 -0.061 0.000 1.217 296 C CA -0.936 58.061 59.018 -0.036 0.000 1.687 296 C CB 1.090 28.812 27.740 -0.030 0.000 2.270 296 C HN 0.521 nan 8.230 nan 0.000 0.499 297 R N 3.168 123.649 120.500 -0.031 0.000 2.528 297 R HA 0.709 5.049 4.340 0.000 0.000 0.271 297 R C -1.482 174.800 176.300 -0.030 0.000 1.056 297 R CA -0.297 55.786 56.100 -0.028 0.000 1.117 297 R CB 1.037 31.341 30.300 0.007 0.000 1.085 297 R HN 0.612 nan 8.270 nan 0.000 0.530 298 V N 5.787 125.689 119.914 -0.021 0.000 2.376 298 V HA 0.340 4.460 4.120 0.000 0.000 0.287 298 V C -0.126 176.026 176.094 0.097 0.000 1.015 298 V CA -0.529 61.786 62.300 0.025 0.000 0.834 298 V CB 1.412 33.222 31.823 -0.021 0.000 1.001 298 V HN 0.671 nan 8.190 nan 0.000 0.428 299 I N 4.173 124.801 120.570 0.096 0.000 2.337 299 I HA 0.327 4.497 4.170 0.000 0.000 0.285 299 I C 0.295 176.493 176.117 0.135 0.000 1.041 299 I CA 0.153 61.525 61.300 0.119 0.000 1.199 299 I CB 1.443 39.523 38.000 0.133 0.000 1.370 299 I HN 0.594 nan 8.210 nan 0.000 0.470 300 S N 4.827 120.558 115.700 0.052 0.000 2.437 300 S HA 0.710 5.180 4.470 0.000 0.000 0.305 300 S C -0.461 174.008 174.600 -0.218 0.000 1.109 300 S CA -0.163 57.992 58.200 -0.074 0.000 1.099 300 S CB 1.317 64.489 63.200 -0.047 0.000 1.004 300 S HN 0.655 nan 8.310 nan 0.000 0.475 301 S N 3.308 118.695 115.700 -0.522 0.000 3.003 301 S HA 0.457 4.927 4.470 0.000 0.000 0.313 301 S C -1.843 172.313 174.600 -0.740 0.000 1.230 301 S CA -0.668 57.154 58.200 -0.631 0.000 0.977 301 S CB 0.762 63.541 63.200 -0.702 0.000 1.340 301 S HN 0.719 nan 8.310 nan 0.000 0.608 302 N N 1.462 119.781 118.700 -0.636 0.000 2.609 302 N HA 0.359 5.099 4.740 0.000 0.000 0.234 302 N C -1.103 174.204 175.510 -0.338 0.000 1.001 302 N CA -0.149 52.661 53.050 -0.399 0.000 0.926 302 N CB 0.036 38.400 38.487 -0.205 0.000 1.130 302 N HN 0.461 nan 8.380 nan 0.000 0.510 303 F N 1.567 121.488 119.950 -0.049 0.000 2.678 303 F HA 0.303 4.830 4.527 0.000 0.000 0.305 303 F C 0.546 176.312 175.800 -0.057 0.000 1.090 303 F CA -0.513 57.474 58.000 -0.022 0.000 1.272 303 F CB 0.022 39.044 39.000 0.036 0.000 1.060 303 F HN 0.325 nan 8.300 nan 0.000 0.576 304 L N 1.791 123.032 121.223 0.030 0.000 2.305 304 L HA 0.414 4.754 4.340 0.000 0.000 0.281 304 L C -0.068 176.779 176.870 -0.038 0.000 1.085 304 L CA -0.206 54.606 54.840 -0.047 0.000 0.813 304 L CB 0.534 42.533 42.059 -0.099 0.000 1.157 304 L HN 0.147 nan 8.230 nan 0.000 0.436 305 K N 4.745 125.119 120.400 -0.043 0.000 2.426 305 K HA 0.797 5.117 4.320 0.000 0.000 0.251 305 K C -1.803 174.770 176.600 -0.046 0.000 0.941 305 K CA -0.663 55.608 56.287 -0.026 0.000 0.808 305 K CB 1.435 33.938 32.500 0.005 0.000 1.265 305 K HN 0.662 nan 8.250 nan 0.000 0.432 314 D N 0.104 120.598 120.400 0.156 0.000 2.081 314 D HA -0.068 4.572 4.640 0.000 0.000 0.194 314 D C 1.434 177.765 176.300 0.051 0.000 0.986 314 D CA 2.783 56.836 54.000 0.088 0.000 0.837 314 D CB 0.009 40.872 40.800 0.104 0.000 0.985 314 D HN 0.862 nan 8.370 nan 0.000 0.448 315 G N 0.549 109.367 108.800 0.029 0.000 2.905 315 G HA2 -0.216 3.744 3.960 0.000 0.000 0.199 315 G HA3 -0.216 3.744 3.960 0.000 0.000 0.199 315 G C 1.051 175.934 174.900 -0.028 0.000 1.370 315 G CA 0.547 45.632 45.100 -0.026 0.000 0.966 315 G HN 0.365 nan 8.290 nan 0.000 0.522 316 D N 0.485 120.884 120.400 -0.001 0.000 2.162 316 D HA 0.014 4.655 4.640 0.000 0.000 0.203 316 D C 2.412 178.724 176.300 0.020 0.000 0.967 316 D CA 0.984 54.984 54.000 -0.000 0.000 0.840 316 D CB 0.029 40.831 40.800 0.005 0.000 0.972 316 D HN 0.343 nan 8.370 nan 0.000 0.482 317 Q N 0.619 120.453 119.800 0.056 0.000 2.079 317 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 317 Q C 2.477 178.559 176.000 0.136 0.000 0.974 317 Q CA 0.624 56.494 55.803 0.111 0.000 0.840 317 Q CB -0.140 28.698 28.738 0.167 0.000 0.898 317 Q HN 0.197 nan 8.270 nan 0.000 0.430 318 V N 0.112 120.057 119.914 0.053 0.000 2.270 318 V HA -0.192 3.928 4.120 0.000 0.000 0.245 318 V C 2.445 178.461 176.094 -0.128 0.000 1.043 318 V CA 1.390 63.599 62.300 -0.151 0.000 1.014 318 V CB -0.771 30.887 31.823 -0.275 0.000 0.645 318 V HN 0.077 nan 8.190 nan 0.000 0.447 319 V N 0.504 120.363 119.914 -0.092 0.000 2.828 319 V HA -0.243 3.877 4.120 0.000 0.000 0.260 319 V C 2.558 178.623 176.094 -0.049 0.000 1.101 319 V CA 1.635 63.886 62.300 -0.083 0.000 1.123 319 V CB -1.167 30.616 31.823 -0.068 0.000 0.704 319 V HN 0.553 nan 8.190 nan 0.000 0.493 320 A N -0.069 122.744 122.820 -0.013 0.000 1.854 320 A HA -0.127 4.193 4.320 0.000 0.000 0.214 320 A C 2.220 179.816 177.584 0.021 0.000 1.192 320 A CA 1.334 53.380 52.037 0.015 0.000 0.611 320 A CB -0.312 18.715 19.000 0.045 0.000 0.832 320 A HN 0.499 nan 8.150 nan 0.000 0.442 321 E N 0.116 120.337 120.200 0.035 0.000 2.152 321 E HA 0.015 4.365 4.350 0.000 0.000 0.192 321 E C 1.059 177.651 176.600 -0.014 0.000 0.983 321 E CA 0.023 56.446 56.400 0.038 0.000 0.818 321 E CB -0.501 29.251 29.700 0.085 0.000 0.758 321 E HN 0.579 nan 8.360 nan 0.000 0.467 325 L N 2.214 123.475 121.223 0.064 0.000 1.976 325 L HA 0.091 4.431 4.340 0.000 0.000 0.209 325 L C 2.333 179.234 176.870 0.051 0.000 1.071 325 L CA 1.681 56.553 54.840 0.053 0.000 0.746 325 L CB -0.950 41.112 42.059 0.006 0.000 0.890 325 L HN 0.167 nan 8.230 nan 0.000 0.432 326 V N -0.402 119.496 119.914 -0.026 0.000 3.444 326 V HA -0.026 4.094 4.120 0.000 0.000 0.271 326 V C 1.950 177.984 176.094 -0.100 0.000 1.188 326 V CA 1.239 63.480 62.300 -0.099 0.000 1.168 326 V CB -0.355 31.325 31.823 -0.239 0.000 0.810 326 V HN 0.545 nan 8.190 nan 0.000 0.500 327 G N -1.481 107.329 108.800 0.017 0.000 2.545 327 G HA2 -0.074 3.886 3.960 0.000 0.000 0.212 327 G HA3 -0.074 3.886 3.960 0.000 0.000 0.212 327 G C 1.109 176.028 174.900 0.031 0.000 1.144 327 G CA 0.461 45.592 45.100 0.050 0.000 0.813 327 G HN 0.654 nan 8.290 nan 0.000 0.531 328 H N 0.330 119.465 119.070 0.108 0.000 2.648 328 H HA 0.245 4.801 4.556 0.000 0.000 0.265 328 H C 1.484 176.866 175.328 0.090 0.000 0.961 328 H CA 0.098 56.201 56.048 0.091 0.000 1.185 328 H CB 0.473 30.269 29.762 0.057 0.000 1.449 328 H HN 0.324 nan 8.280 nan 0.000 0.523 329 S N 0.783 116.603 115.700 0.201 0.000 2.549 329 S HA -0.061 4.409 4.470 0.000 0.000 0.286 329 S C 0.806 175.486 174.600 0.133 0.000 1.314 329 S CA -0.455 57.833 58.200 0.147 0.000 1.062 329 S CB 0.894 64.167 63.200 0.121 0.000 0.865 329 S HN 0.203 nan 8.310 nan 0.000 0.498 330 D N 2.470 122.925 120.400 0.091 0.000 2.149 330 D HA -0.111 4.529 4.640 0.000 0.000 0.198 330 D C 2.014 178.352 176.300 0.063 0.000 0.990 330 D CA 1.015 55.051 54.000 0.060 0.000 0.839 330 D CB -0.515 40.310 40.800 0.043 0.000 0.948 330 D HN 0.460 nan 8.370 nan 0.000 0.460 331 V N 0.913 120.878 119.914 0.085 0.000 2.380 331 V HA -0.256 3.864 4.120 0.000 0.000 0.251 331 V C 2.136 178.318 176.094 0.146 0.000 1.063 331 V CA 1.376 63.732 62.300 0.093 0.000 1.055 331 V CB -0.522 31.354 31.823 0.089 0.000 0.657 331 V HN 0.090 nan 8.190 nan 0.000 0.455 332 F N 0.818 120.766 119.950 -0.003 0.000 2.270 332 F HA 0.175 4.702 4.527 -0.000 0.000 0.295 332 F C 1.618 177.409 175.800 -0.016 0.000 1.087 332 F CA 0.425 58.418 58.000 -0.012 0.000 1.365 332 F CB -0.049 38.941 39.000 -0.017 0.000 1.056 332 F HN 0.023 nan 8.300 nan 0.000 0.506 333 R N 0.000 120.419 120.500 -0.135 0.000 2.786 333 R HA 0.000 4.340 4.340 0.000 0.000 0.208 333 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 333 R CB 0.000 30.225 30.300 -0.125 0.000 0.687 333 R HN 0.000 nan 8.270 nan 0.000 0.535