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 2gz5_1_A DATA FIRST_RESID 90 DATA SEQUENCE YRYTGKLRPH YPLMPTRPVP SYIQRPDYAD HPLGMSESEQ ALKGTSQIKL DATA SEQUENCE LSSEDIEGMR LVCRLAREVL DVAAGMIKPG VTTEEIDHAV HLACIARNCY DATA SEQUENCE PSPLNYYNFP KSCCTSVNEV ICHGIPDRRP LQEGDIVNVD ITLYRNGYHG DATA SEQUENCE DLNETFFVGE VDDGARKLVQ TTYECLMQAI DAVKPGVRYR ELGNIIQKHA DATA SEQUENCE QANGFSVVRS YCGHGIHKLF HTAPNVPHYA KNKAVGVMKS GHVFTIEPMI DATA SEQUENCE CEGGWQDETW PDGWTAVTRD GKRSAQFEHT LLVTDTGCEI LTRRLDSARP DATA SEQUENCE HFMS 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 90 Y HA 0.000 nan 4.550 nan 0.000 0.201 90 Y C 0.000 175.734 175.900 -0.277 0.000 1.272 90 Y CA 0.000 57.953 58.100 -0.245 0.000 1.940 90 Y CB 0.000 38.227 38.460 -0.388 0.000 1.050 91 R N 5.535 125.462 120.500 -0.956 0.000 2.215 91 R HA 0.371 4.710 4.340 -0.003 0.000 0.337 91 R C -1.339 174.380 176.300 -0.968 0.000 1.010 91 R CA -0.459 55.236 56.100 -0.675 0.000 0.871 91 R CB 0.331 30.403 30.300 -0.379 0.000 1.134 91 R HN 0.721 nan 8.270 nan 0.000 0.477 92 Y N 1.281 121.301 120.300 -0.466 0.000 2.578 92 Y HA -0.089 4.459 4.550 -0.003 0.000 0.339 92 Y C 2.038 177.896 175.900 -0.071 0.000 1.231 92 Y CA 0.770 58.767 58.100 -0.172 0.000 1.461 92 Y CB 1.160 39.593 38.460 -0.045 0.000 1.323 92 Y HN 0.626 nan 8.280 nan 0.000 0.590 93 T N -1.721 112.979 114.554 0.244 0.000 3.057 93 T HA 0.398 4.746 4.350 -0.003 0.000 0.254 93 T C 0.774 175.565 174.700 0.152 0.000 1.094 93 T CA 0.487 62.679 62.100 0.153 0.000 1.088 93 T CB -0.142 68.829 68.868 0.172 0.000 0.934 93 T HN 0.774 nan 8.240 nan 0.000 0.497 94 G N 0.345 109.269 108.800 0.206 0.000 2.976 94 G HA2 0.452 4.410 3.960 -0.003 0.000 0.276 94 G HA3 0.452 4.410 3.960 -0.003 0.000 0.276 94 G C -0.083 174.893 174.900 0.127 0.000 1.207 94 G CA -0.655 44.533 45.100 0.147 0.000 0.803 94 G HN 0.060 nan 8.290 nan 0.000 0.572 95 K N -0.919 119.538 120.400 0.095 0.000 2.262 95 K HA 0.185 4.503 4.320 -0.003 0.000 0.200 95 K C 0.717 177.346 176.600 0.047 0.000 1.049 95 K CA -0.178 56.141 56.287 0.053 0.000 0.979 95 K CB 0.027 32.552 32.500 0.043 0.000 0.773 95 K HN 0.151 nan 8.250 nan 0.000 0.474 96 L N 1.991 123.289 121.223 0.125 0.000 2.456 96 L HA 0.006 4.344 4.340 -0.003 0.000 0.272 96 L C -0.140 176.757 176.870 0.046 0.000 1.189 96 L CA 0.730 55.673 54.840 0.171 0.000 0.846 96 L CB 0.342 42.585 42.059 0.306 0.000 1.111 96 L HN 0.012 nan 8.230 nan 0.000 0.475 97 R N 4.270 124.747 120.500 -0.039 0.000 2.837 97 R HA 0.559 4.897 4.340 -0.003 0.000 0.271 97 R C -2.598 173.637 176.300 -0.109 0.000 0.993 97 R CA -1.983 53.860 56.100 -0.429 0.000 0.931 97 R CB 1.248 31.225 30.300 -0.537 0.000 1.206 97 R HN 0.409 nan 8.270 nan 0.000 0.474 98 P HA 0.197 nan 4.420 nan 0.000 0.275 98 P C -0.847 176.209 177.300 -0.407 0.000 1.228 98 P CA -0.239 62.697 63.100 -0.273 0.000 0.786 98 P CB 0.528 31.830 31.700 -0.664 0.000 0.927 99 H N 1.430 120.247 119.070 -0.422 0.000 2.725 99 H HA 0.381 4.935 4.556 -0.003 0.000 0.283 99 H C -0.264 174.983 175.328 -0.135 0.000 1.110 99 H CA -0.111 55.790 56.048 -0.245 0.000 1.289 99 H CB -0.271 29.433 29.762 -0.096 0.000 1.400 99 H HN 0.275 nan 8.280 nan 0.000 0.493 100 Y N 2.238 122.575 120.300 0.062 0.000 2.458 100 Y HA 0.383 4.932 4.550 -0.002 0.000 0.322 100 Y C -1.575 174.338 175.900 0.022 0.000 1.259 100 Y CA -2.857 55.267 58.100 0.039 0.000 1.302 100 Y CB 0.186 38.658 38.460 0.020 0.000 1.314 100 Y HN 0.479 nan 8.280 nan 0.000 0.509 101 P HA 0.277 nan 4.420 nan 0.000 0.276 101 P C -0.972 176.421 177.300 0.154 0.000 1.244 101 P CA -0.328 62.864 63.100 0.153 0.000 0.801 101 P CB 1.070 32.800 31.700 0.050 0.000 1.006 102 L N 1.319 122.605 121.223 0.104 0.000 2.395 102 L HA 0.288 4.626 4.340 -0.003 0.000 0.269 102 L C 1.304 178.174 176.870 -0.001 0.000 1.133 102 L CA -0.731 54.147 54.840 0.062 0.000 0.812 102 L CB 0.105 42.179 42.059 0.026 0.000 1.125 102 L HN 0.340 nan 8.230 nan 0.000 0.452 103 M N 2.234 121.821 119.600 -0.022 0.000 2.250 103 M HA 0.143 4.621 4.480 -0.003 0.000 0.325 103 M C -1.982 174.277 176.300 -0.068 0.000 1.084 103 M CA -1.273 53.995 55.300 -0.054 0.000 1.161 103 M CB -0.169 32.377 32.600 -0.089 0.000 1.481 103 M HN 0.313 nan 8.290 nan 0.000 0.449 104 P HA 0.008 nan 4.420 nan 0.000 0.268 104 P C -0.791 176.454 177.300 -0.091 0.000 1.208 104 P CA 0.067 63.127 63.100 -0.068 0.000 0.777 104 P CB 0.201 31.866 31.700 -0.057 0.000 0.875 105 T N 3.115 117.622 114.554 -0.077 0.000 2.933 105 T HA 0.022 4.370 4.350 -0.003 0.000 0.306 105 T C 0.539 175.171 174.700 -0.113 0.000 1.045 105 T CA 0.071 62.118 62.100 -0.087 0.000 1.143 105 T CB -0.041 68.803 68.868 -0.040 0.000 1.003 105 T HN 0.255 nan 8.240 nan 0.000 0.540 106 R N 3.895 124.280 120.500 -0.192 0.000 2.308 106 R HA 0.295 4.633 4.340 -0.003 0.000 0.305 106 R C -2.119 174.122 176.300 -0.098 0.000 1.053 106 R CA -1.663 54.274 56.100 -0.271 0.000 0.957 106 R CB 0.463 30.324 30.300 -0.733 0.000 1.022 106 R HN 0.483 nan 8.270 nan 0.000 0.461 107 P HA 0.104 nan 4.420 nan 0.000 0.277 107 P C -0.670 176.734 177.300 0.174 0.000 1.240 107 P CA -0.352 62.794 63.100 0.076 0.000 0.798 107 P CB 0.996 32.723 31.700 0.045 0.000 0.979 108 V N 3.615 123.587 119.914 0.097 0.000 2.370 108 V HA 0.268 4.387 4.120 -0.003 0.000 0.283 108 V C -2.009 174.044 176.094 -0.068 0.000 1.023 108 V CA -1.830 60.469 62.300 -0.003 0.000 0.857 108 V CB 0.762 32.568 31.823 -0.029 0.000 0.985 108 V HN 0.551 nan 8.190 nan 0.000 0.443 109 P HA 0.039 nan 4.420 nan 0.000 0.265 109 P C 0.982 178.087 177.300 -0.325 0.000 1.187 109 P CA 0.136 63.065 63.100 -0.285 0.000 0.766 109 P CB 0.524 31.888 31.700 -0.560 0.000 0.820 110 S N 1.462 117.078 115.700 -0.141 0.000 2.507 110 S HA -0.206 4.262 4.470 -0.003 0.000 0.235 110 S C 1.626 176.206 174.600 -0.033 0.000 0.988 110 S CA 0.733 58.898 58.200 -0.057 0.000 0.944 110 S CB -1.288 61.921 63.200 0.014 0.000 0.762 110 S HN 0.594 nan 8.310 nan 0.000 0.526 111 Y N 1.188 121.510 120.300 0.037 0.000 2.509 111 Y HA 0.406 4.954 4.550 -0.004 0.000 0.293 111 Y C 0.709 176.631 175.900 0.036 0.000 1.133 111 Y CA -1.062 57.056 58.100 0.029 0.000 1.283 111 Y CB -0.554 37.919 38.460 0.022 0.000 1.001 111 Y HN 0.150 nan 8.280 nan 0.000 0.555 112 I N 3.429 123.885 120.570 -0.189 0.000 2.416 112 I HA 0.051 4.220 4.170 -0.003 0.000 0.288 112 I C 0.148 176.294 176.117 0.048 0.000 1.051 112 I CA -0.434 60.848 61.300 -0.030 0.000 1.375 112 I CB 0.733 38.673 38.000 -0.100 0.000 1.407 112 I HN 0.348 nan 8.210 nan 0.000 0.516 113 Q N 6.310 126.157 119.800 0.078 0.000 2.337 113 Q HA 0.209 4.547 4.340 -0.003 0.000 0.270 113 Q C -0.461 175.596 176.000 0.095 0.000 1.002 113 Q CA 0.065 55.910 55.803 0.070 0.000 0.888 113 Q CB 0.842 29.607 28.738 0.046 0.000 1.222 113 Q HN 0.458 nan 8.270 nan 0.000 0.400 114 R N 2.867 123.343 120.500 -0.039 0.000 2.589 114 R HA 0.461 4.799 4.340 -0.003 0.000 0.293 114 R C -2.326 173.678 176.300 -0.494 0.000 0.963 114 R CA -2.003 53.861 56.100 -0.392 0.000 0.905 114 R CB 1.060 31.148 30.300 -0.354 0.000 1.144 114 R HN 0.456 nan 8.270 nan 0.000 0.459 115 P HA -0.005 nan 4.420 nan 0.000 0.274 115 P C -0.304 176.542 177.300 -0.758 0.000 1.246 115 P CA -0.269 62.152 63.100 -1.131 0.000 0.795 115 P CB 0.662 31.418 31.700 -1.573 0.000 1.006 116 D N 1.369 121.517 120.400 -0.420 0.000 2.133 116 D HA -0.275 4.363 4.640 -0.003 0.000 0.195 116 D C 1.659 177.854 176.300 -0.176 0.000 0.997 116 D CA 1.980 55.862 54.000 -0.198 0.000 0.840 116 D CB -1.624 39.148 40.800 -0.046 0.000 0.947 116 D HN 0.590 nan 8.370 nan 0.000 0.452 117 Y N -0.713 119.533 120.300 -0.091 0.000 2.509 117 Y HA 0.461 5.009 4.550 -0.002 0.000 0.293 117 Y C 2.441 178.322 175.900 -0.032 0.000 1.133 117 Y CA 0.156 58.206 58.100 -0.084 0.000 1.283 117 Y CB -0.869 37.514 38.460 -0.129 0.000 1.001 117 Y HN 0.077 nan 8.280 nan 0.000 0.555 118 A N 0.789 123.394 122.820 -0.359 0.000 1.978 118 A HA -0.161 4.157 4.320 -0.003 0.000 0.220 118 A C 1.548 179.130 177.584 -0.003 0.000 1.170 118 A CA 1.916 53.854 52.037 -0.165 0.000 0.636 118 A CB -0.548 18.164 19.000 -0.481 0.000 0.810 118 A HN 0.551 nan 8.150 nan 0.000 0.448 119 D N -1.990 118.393 120.400 -0.029 0.000 2.395 119 D HA 0.055 4.693 4.640 -0.003 0.000 0.213 119 D C -0.052 176.267 176.300 0.031 0.000 1.110 119 D CA -0.133 53.869 54.000 0.004 0.000 0.835 119 D CB -0.082 40.700 40.800 -0.030 0.000 0.965 119 D HN 0.525 nan 8.370 nan 0.000 0.505 120 H N 2.543 121.599 119.070 -0.025 0.000 2.610 120 H HA 0.076 4.633 4.556 0.001 0.000 0.336 120 H C -1.483 173.831 175.328 -0.022 0.000 1.087 120 H CA -1.242 54.788 56.048 -0.031 0.000 1.405 120 H CB 2.108 31.839 29.762 -0.051 0.000 1.460 120 H HN -0.158 nan 8.280 nan 0.000 0.538 121 P HA -0.097 nan 4.420 nan 0.000 0.220 121 P C 1.176 178.503 177.300 0.044 0.000 1.148 121 P CA 0.927 63.971 63.100 -0.093 0.000 0.803 121 P CB 0.464 32.069 31.700 -0.159 0.000 0.782 122 L N -1.743 119.592 121.223 0.186 0.000 2.628 122 L HA 0.337 4.675 4.340 -0.003 0.000 0.229 122 L C 1.342 178.245 176.870 0.055 0.000 1.137 122 L CA 0.419 55.357 54.840 0.162 0.000 0.909 122 L CB -0.840 41.316 42.059 0.161 0.000 1.137 122 L HN 0.066 nan 8.230 nan 0.000 0.470 123 G N 0.843 109.711 108.800 0.113 0.000 2.179 123 G HA2 -0.317 3.642 3.960 -0.003 0.000 0.257 123 G HA3 -0.317 3.642 3.960 -0.003 0.000 0.257 123 G C 0.278 174.757 174.900 -0.702 0.000 1.010 123 G CA 0.180 45.212 45.100 -0.114 0.000 0.736 123 G HN 0.306 nan 8.290 nan 0.000 0.513 124 M N 0.446 119.495 119.600 -0.919 0.000 2.250 124 M HA 0.424 4.902 4.480 -0.003 0.000 0.344 124 M C 0.783 176.662 176.300 -0.701 0.000 1.150 124 M CA 0.060 54.634 55.300 -1.211 0.000 1.147 124 M CB 1.575 33.551 32.600 -1.040 0.000 1.498 124 M HN 0.157 nan 8.290 nan 0.000 0.461 125 S N 1.494 116.956 115.700 -0.397 0.000 2.520 125 S HA 0.209 4.678 4.470 -0.003 0.000 0.324 125 S C 0.674 175.256 174.600 -0.030 0.000 1.069 125 S CA -0.648 57.529 58.200 -0.038 0.000 1.121 125 S CB 0.435 63.747 63.200 0.185 0.000 0.971 125 S HN 0.748 nan 8.310 nan 0.000 0.463 126 E N 2.442 122.621 120.200 -0.035 0.000 2.208 126 E HA -0.100 4.249 4.350 -0.003 0.000 0.193 126 E C 1.947 178.561 176.600 0.024 0.000 0.988 126 E CA 1.179 57.574 56.400 -0.009 0.000 0.828 126 E CB 0.026 29.730 29.700 0.008 0.000 0.763 126 E HN 0.854 nan 8.360 nan 0.000 0.478 127 S N 1.228 116.956 115.700 0.047 0.000 2.383 127 S HA -0.164 4.304 4.470 -0.003 0.000 0.227 127 S C 1.837 176.465 174.600 0.047 0.000 1.026 127 S CA 0.834 59.067 58.200 0.056 0.000 0.981 127 S CB -0.203 63.044 63.200 0.079 0.000 0.818 127 S HN 0.220 nan 8.310 nan 0.000 0.472 128 E N 1.270 121.499 120.200 0.049 0.000 2.110 128 E HA -0.160 4.188 4.350 -0.003 0.000 0.193 128 E C 2.424 179.019 176.600 -0.008 0.000 0.988 128 E CA 1.291 57.688 56.400 -0.006 0.000 0.804 128 E CB -0.216 29.467 29.700 -0.028 0.000 0.745 128 E HN 0.647 nan 8.360 nan 0.000 0.458 129 Q N 0.134 119.943 119.800 0.015 0.000 2.119 129 Q HA -0.106 4.232 4.340 -0.003 0.000 0.201 129 Q C 2.140 178.145 176.000 0.008 0.000 0.972 129 Q CA 1.322 57.132 55.803 0.011 0.000 0.847 129 Q CB -0.096 28.648 28.738 0.010 0.000 0.903 129 Q HN 0.244 nan 8.270 nan 0.000 0.433 130 A N 0.235 123.063 122.820 0.013 0.000 2.019 130 A HA -0.117 4.201 4.320 -0.003 0.000 0.219 130 A C 1.669 179.261 177.584 0.013 0.000 1.164 130 A CA 1.058 53.104 52.037 0.015 0.000 0.644 130 A CB -0.264 18.750 19.000 0.022 0.000 0.805 130 A HN 0.329 nan 8.150 nan 0.000 0.449 131 L N -0.857 120.372 121.223 0.009 0.000 2.667 131 L HA 0.132 4.470 4.340 -0.003 0.000 0.232 131 L C 0.649 177.514 176.870 -0.009 0.000 1.138 131 L CA -0.311 54.532 54.840 0.006 0.000 0.921 131 L CB -0.057 42.011 42.059 0.015 0.000 1.180 131 L HN 0.223 nan 8.230 nan 0.000 0.487 132 K N 1.293 121.687 120.400 -0.011 0.000 2.447 132 K HA 0.291 4.609 4.320 -0.003 0.000 0.281 132 K C 0.898 177.492 176.600 -0.010 0.000 1.031 132 K CA 1.119 57.397 56.287 -0.016 0.000 1.019 132 K CB 0.366 32.860 32.500 -0.009 0.000 0.918 132 K HN 0.167 nan 8.250 nan 0.000 0.476 133 G N 1.813 110.605 108.800 -0.013 0.000 2.173 133 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.142 133 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.142 133 G C -0.115 174.779 174.900 -0.010 0.000 1.019 133 G CA -0.048 45.047 45.100 -0.009 0.000 0.699 133 G HN 0.906 nan 8.290 nan 0.000 0.495 134 T N -0.757 113.789 114.554 -0.014 0.000 2.900 134 T HA 0.639 4.987 4.350 -0.003 0.000 0.303 134 T C 1.109 175.793 174.700 -0.026 0.000 1.142 134 T CA 0.950 63.041 62.100 -0.014 0.000 1.007 134 T CB 1.593 70.458 68.868 -0.005 0.000 1.156 134 T HN 0.987 nan 8.240 nan 0.000 0.490 135 S N 2.255 117.938 115.700 -0.028 0.000 2.539 135 S HA 0.221 4.689 4.470 -0.003 0.000 0.221 135 S C 0.622 175.192 174.600 -0.049 0.000 0.987 135 S CA -0.330 57.842 58.200 -0.047 0.000 0.929 135 S CB -0.184 62.991 63.200 -0.042 0.000 0.832 135 S HN 0.765 nan 8.310 nan 0.000 0.492 136 Q N 1.464 121.249 119.800 -0.024 0.000 2.311 136 Q HA 0.385 4.723 4.340 -0.003 0.000 0.272 136 Q C -0.935 175.047 176.000 -0.029 0.000 1.012 136 Q CA 0.127 55.922 55.803 -0.013 0.000 0.891 136 Q CB 0.359 29.102 28.738 0.007 0.000 1.201 136 Q HN 0.533 nan 8.270 nan 0.000 0.391 137 I N 4.014 124.551 120.570 -0.057 0.000 2.377 137 I HA 0.273 4.441 4.170 -0.003 0.000 0.293 137 I C 0.057 176.152 176.117 -0.035 0.000 0.987 137 I CA -0.802 60.417 61.300 -0.134 0.000 1.185 137 I CB 1.497 39.212 38.000 -0.475 0.000 1.341 137 I HN 0.570 nan 8.210 nan 0.000 0.455 138 K N 6.244 126.653 120.400 0.014 0.000 2.436 138 K HA 0.266 4.584 4.320 -0.003 0.000 0.275 138 K C -0.885 175.763 176.600 0.081 0.000 0.999 138 K CA -0.218 56.065 56.287 -0.007 0.000 0.980 138 K CB 0.576 32.945 32.500 -0.217 0.000 0.919 138 K HN 0.553 nan 8.250 nan 0.000 0.484 139 L N 5.957 127.238 121.223 0.098 0.000 2.259 139 L HA 0.197 4.536 4.340 -0.003 0.000 0.288 139 L C -0.506 176.398 176.870 0.057 0.000 1.051 139 L CA -0.971 53.948 54.840 0.131 0.000 0.824 139 L CB 0.628 42.748 42.059 0.101 0.000 1.206 139 L HN 0.521 nan 8.230 nan 0.000 0.429 140 L N 2.788 124.045 121.223 0.057 0.000 2.426 140 L HA 0.151 4.490 4.340 -0.003 0.000 0.271 140 L C 0.922 177.807 176.870 0.025 0.000 1.169 140 L CA 0.574 55.428 54.840 0.023 0.000 0.836 140 L CB 1.217 43.295 42.059 0.032 0.000 1.112 140 L HN 0.681 nan 8.230 nan 0.000 0.465 141 S N 0.983 116.698 115.700 0.024 0.000 2.608 141 S HA 0.152 4.620 4.470 -0.003 0.000 0.261 141 S C 1.236 175.839 174.600 0.005 0.000 1.314 141 S CA -0.154 58.058 58.200 0.020 0.000 0.992 141 S CB 0.752 63.970 63.200 0.031 0.000 0.935 141 S HN 0.551 nan 8.310 nan 0.000 0.564 142 S N 0.424 116.125 115.700 0.001 0.000 2.399 142 S HA -0.139 4.330 4.470 -0.003 0.000 0.231 142 S C 1.841 176.426 174.600 -0.026 0.000 1.022 142 S CA 1.278 59.469 58.200 -0.013 0.000 0.983 142 S CB -0.648 62.546 63.200 -0.010 0.000 0.803 142 S HN 0.886 nan 8.310 nan 0.000 0.480 143 E N 1.396 121.591 120.200 -0.008 0.000 2.058 143 E HA -0.247 4.101 4.350 -0.003 0.000 0.194 143 E C 1.055 177.619 176.600 -0.060 0.000 0.997 143 E CA 1.581 57.977 56.400 -0.007 0.000 0.801 143 E CB -0.205 29.521 29.700 0.044 0.000 0.746 143 E HN 0.357 nan 8.360 nan 0.000 0.450 144 D N 0.678 121.064 120.400 -0.024 0.000 2.117 144 D HA -0.130 4.509 4.640 -0.003 0.000 0.197 144 D C 2.179 178.300 176.300 -0.298 0.000 0.987 144 D CA 0.980 54.903 54.000 -0.128 0.000 0.829 144 D CB -0.253 40.594 40.800 0.079 0.000 0.961 144 D HN 0.335 nan 8.370 nan 0.000 0.460 145 I N 1.221 121.705 120.570 -0.142 0.000 2.226 145 I HA -0.234 3.935 4.170 -0.003 0.000 0.245 145 I C 2.270 178.289 176.117 -0.163 0.000 1.100 145 I CA 1.042 62.269 61.300 -0.121 0.000 1.374 145 I CB -0.020 37.946 38.000 -0.056 0.000 1.057 145 I HN -0.130 nan 8.210 nan 0.000 0.413 146 E N 0.691 120.797 120.200 -0.157 0.000 2.106 146 E HA -0.137 4.211 4.350 -0.003 0.000 0.192 146 E C 2.271 178.736 176.600 -0.226 0.000 0.984 146 E CA 1.329 57.643 56.400 -0.143 0.000 0.806 146 E CB -0.715 28.929 29.700 -0.094 0.000 0.750 146 E HN 0.536 nan 8.360 nan 0.000 0.458 147 G N 0.528 109.071 108.800 -0.429 0.000 2.422 147 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.218 147 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.218 147 G C 1.522 176.118 174.900 -0.507 0.000 1.140 147 G CA 0.573 45.318 45.100 -0.591 0.000 0.775 147 G HN 0.105 nan 8.290 nan 0.000 0.545 148 M N 0.237 119.543 119.600 -0.491 0.000 2.156 148 M HA 0.096 4.574 4.480 -0.003 0.000 0.264 148 M C 2.595 178.834 176.300 -0.102 0.000 1.067 148 M CA 0.898 56.080 55.300 -0.196 0.000 1.131 148 M CB -0.952 31.585 32.600 -0.105 0.000 1.368 148 M HN 0.194 nan 8.290 nan 0.000 0.416 149 R N -0.031 120.402 120.500 -0.112 0.000 2.091 149 R HA -0.190 4.148 4.340 -0.003 0.000 0.238 149 R C 2.179 178.448 176.300 -0.051 0.000 1.136 149 R CA 1.274 57.334 56.100 -0.066 0.000 0.959 149 R CB -0.693 29.569 30.300 -0.064 0.000 0.856 149 R HN 0.212 nan 8.270 nan 0.000 0.437 150 L N 0.371 121.553 121.223 -0.068 0.000 1.988 150 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 150 L C 2.152 179.009 176.870 -0.021 0.000 1.071 150 L CA 1.577 56.392 54.840 -0.043 0.000 0.744 150 L CB -0.725 41.304 42.059 -0.050 0.000 0.893 150 L HN -0.020 nan 8.230 nan 0.000 0.433 151 V N -0.962 118.939 119.914 -0.021 0.000 2.515 151 V HA -0.295 3.824 4.120 -0.003 0.000 0.250 151 V C 2.471 178.582 176.094 0.028 0.000 1.058 151 V CA 2.025 64.331 62.300 0.010 0.000 1.064 151 V CB -0.258 31.581 31.823 0.027 0.000 0.675 151 V HN 0.745 nan 8.190 nan 0.000 0.461 152 C N -0.316 119.000 119.300 0.026 0.000 2.457 152 C HA -0.051 4.407 4.460 -0.003 0.000 0.278 152 C C 2.745 177.759 174.990 0.041 0.000 1.309 152 C CA 1.307 60.350 59.018 0.043 0.000 1.735 152 C CB -1.240 26.523 27.740 0.037 0.000 1.992 152 C HN 0.641 nan 8.230 nan 0.000 0.493 153 R N 0.696 121.209 120.500 0.023 0.000 2.081 153 R HA -0.083 4.256 4.340 -0.003 0.000 0.235 153 R C 2.041 178.361 176.300 0.033 0.000 1.131 153 R CA 1.418 57.533 56.100 0.025 0.000 0.960 153 R CB -0.285 30.020 30.300 0.009 0.000 0.856 153 R HN 0.487 nan 8.270 nan 0.000 0.436 154 L N 0.099 121.338 121.223 0.027 0.000 2.093 154 L HA -0.099 4.240 4.340 -0.003 0.000 0.208 154 L C 2.715 179.609 176.870 0.040 0.000 1.085 154 L CA 1.189 56.046 54.840 0.028 0.000 0.755 154 L CB -0.575 41.496 42.059 0.020 0.000 0.904 154 L HN 0.319 nan 8.230 nan 0.000 0.435 155 A N 0.468 123.317 122.820 0.048 0.000 1.902 155 A HA -0.265 4.053 4.320 -0.003 0.000 0.217 155 A C 2.338 179.967 177.584 0.075 0.000 1.181 155 A CA 1.935 54.008 52.037 0.060 0.000 0.623 155 A CB -0.501 18.538 19.000 0.066 0.000 0.818 155 A HN 0.329 nan 8.150 nan 0.000 0.443 156 R N 0.594 121.145 120.500 0.085 0.000 2.091 156 R HA -0.151 4.188 4.340 -0.003 0.000 0.238 156 R C 1.786 178.146 176.300 0.101 0.000 1.136 156 R CA 2.288 58.453 56.100 0.109 0.000 0.959 156 R CB -0.807 29.558 30.300 0.109 0.000 0.856 156 R HN 0.684 nan 8.270 nan 0.000 0.437 157 E N -0.510 119.734 120.200 0.072 0.000 2.085 157 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 157 E C 1.914 178.546 176.600 0.053 0.000 0.994 157 E CA 1.620 58.056 56.400 0.060 0.000 0.801 157 E CB -0.052 29.672 29.700 0.040 0.000 0.743 157 E HN 0.169 nan 8.360 nan 0.000 0.453 158 V N 1.902 121.845 119.914 0.049 0.000 2.358 158 V HA -0.207 3.911 4.120 -0.003 0.000 0.246 158 V C 2.240 178.361 176.094 0.045 0.000 1.047 158 V CA 1.055 63.377 62.300 0.037 0.000 1.035 158 V CB -0.413 31.430 31.823 0.033 0.000 0.658 158 V HN 0.353 nan 8.190 nan 0.000 0.452 159 L N 0.538 121.807 121.223 0.076 0.000 2.042 159 L HA -0.195 4.144 4.340 -0.003 0.000 0.210 159 L C 2.158 179.070 176.870 0.070 0.000 1.076 159 L CA 2.266 57.168 54.840 0.104 0.000 0.749 159 L CB -1.222 40.931 42.059 0.157 0.000 0.893 159 L HN 0.362 nan 8.230 nan 0.000 0.432 160 D N -0.549 119.906 120.400 0.093 0.000 2.178 160 D HA -0.131 4.507 4.640 -0.003 0.000 0.202 160 D C 2.351 178.618 176.300 -0.055 0.000 0.974 160 D CA 1.014 55.050 54.000 0.061 0.000 0.841 160 D CB -0.056 40.848 40.800 0.173 0.000 0.953 160 D HN 0.241 nan 8.370 nan 0.000 0.478 161 V N 1.456 121.353 119.914 -0.028 0.000 2.295 161 V HA -0.244 3.874 4.120 -0.003 0.000 0.246 161 V C 2.548 178.578 176.094 -0.108 0.000 1.049 161 V CA 1.833 64.100 62.300 -0.055 0.000 1.024 161 V CB -0.782 31.024 31.823 -0.027 0.000 0.648 161 V HN 0.190 nan 8.190 nan 0.000 0.447 162 A N -0.043 122.714 122.820 -0.106 0.000 1.933 162 A HA -0.113 4.205 4.320 -0.003 0.000 0.218 162 A C 2.431 179.796 177.584 -0.364 0.000 1.175 162 A CA 2.007 53.950 52.037 -0.157 0.000 0.628 162 A CB -0.776 18.184 19.000 -0.067 0.000 0.814 162 A HN 0.581 nan 8.150 nan 0.000 0.444 163 A N -0.490 122.021 122.820 -0.515 0.000 1.940 163 A HA 0.078 4.396 4.320 -0.003 0.000 0.219 163 A C 2.288 179.524 177.584 -0.580 0.000 1.176 163 A CA 1.843 53.312 52.037 -0.948 0.000 0.631 163 A CB -1.246 17.015 19.000 -1.231 0.000 0.814 163 A HN 0.811 nan 8.150 nan 0.000 0.446 164 G N -1.549 107.047 108.800 -0.340 0.000 2.679 164 G HA2 0.046 4.004 3.960 -0.003 0.000 0.212 164 G HA3 0.046 4.004 3.960 -0.003 0.000 0.212 164 G C 1.186 175.987 174.900 -0.164 0.000 1.137 164 G CA 0.745 45.728 45.100 -0.195 0.000 0.787 164 G HN 0.418 nan 8.290 nan 0.000 0.534 165 M N 0.551 120.030 119.600 -0.202 0.000 2.441 165 M HA 0.292 4.770 4.480 -0.003 0.000 0.244 165 M C 0.147 176.356 176.300 -0.152 0.000 1.122 165 M CA 0.135 55.346 55.300 -0.148 0.000 1.041 165 M CB 0.168 32.694 32.600 -0.123 0.000 1.438 165 M HN -0.034 nan 8.290 nan 0.000 0.484 166 I N 3.856 124.293 120.570 -0.222 0.000 2.494 166 I HA 0.114 4.283 4.170 -0.003 0.000 0.289 166 I C 0.424 176.487 176.117 -0.090 0.000 1.106 166 I CA 0.498 61.691 61.300 -0.179 0.000 1.369 166 I CB -0.919 36.906 38.000 -0.292 0.000 1.410 166 I HN 0.320 nan 8.210 nan 0.000 0.523 167 K N 6.723 127.093 120.400 -0.051 0.000 2.597 167 K HA 0.618 4.937 4.320 -0.003 0.000 0.282 167 K C -3.309 173.285 176.600 -0.010 0.000 0.975 167 K CA -1.754 54.521 56.287 -0.020 0.000 0.867 167 K CB 1.581 34.068 32.500 -0.022 0.000 1.465 167 K HN -0.038 nan 8.250 nan 0.000 0.417 168 P HA 0.060 nan 4.420 nan 0.000 0.265 168 P C 0.576 177.873 177.300 -0.006 0.000 1.193 168 P CA 1.514 64.615 63.100 0.001 0.000 0.765 168 P CB 0.670 32.374 31.700 0.007 0.000 0.823 169 G N 1.112 109.906 108.800 -0.010 0.000 2.234 169 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.235 169 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.235 169 G C 0.075 174.966 174.900 -0.015 0.000 0.997 169 G CA -0.141 44.952 45.100 -0.011 0.000 0.623 169 G HN 0.538 nan 8.290 nan 0.000 0.514 170 V N 3.030 122.933 119.914 -0.019 0.000 2.614 170 V HA 0.516 4.634 4.120 -0.003 0.000 0.291 170 V C 1.340 177.420 176.094 -0.024 0.000 1.049 170 V CA 0.442 62.730 62.300 -0.020 0.000 1.038 170 V CB 1.160 32.965 31.823 -0.030 0.000 0.980 170 V HN 0.795 nan 8.190 nan 0.000 0.481 171 T N 0.648 115.192 114.554 -0.017 0.000 2.882 171 T HA 0.168 4.516 4.350 -0.003 0.000 0.287 171 T C 1.384 176.076 174.700 -0.013 0.000 1.014 171 T CA 0.112 62.198 62.100 -0.023 0.000 1.049 171 T CB 1.271 70.132 68.868 -0.012 0.000 1.001 171 T HN 0.874 nan 8.240 nan 0.000 0.525 172 T N -0.911 113.633 114.554 -0.016 0.000 2.867 172 T HA -0.087 4.261 4.350 -0.003 0.000 0.268 172 T C 1.545 176.257 174.700 0.021 0.000 1.057 172 T CA 1.135 63.238 62.100 0.004 0.000 1.136 172 T CB -0.582 68.290 68.868 0.007 0.000 0.874 172 T HN 0.761 nan 8.240 nan 0.000 0.466 173 E N 1.234 121.446 120.200 0.020 0.000 2.118 173 E HA -0.159 4.189 4.350 -0.003 0.000 0.195 173 E C 2.349 178.980 176.600 0.050 0.000 0.992 173 E CA 1.359 57.775 56.400 0.027 0.000 0.804 173 E CB -0.119 29.591 29.700 0.017 0.000 0.741 173 E HN 0.708 nan 8.360 nan 0.000 0.458 174 E N 0.381 120.609 120.200 0.048 0.000 2.110 174 E HA -0.169 4.179 4.350 -0.003 0.000 0.193 174 E C 2.092 178.725 176.600 0.054 0.000 0.988 174 E CA 0.759 57.200 56.400 0.068 0.000 0.804 174 E CB -0.040 29.681 29.700 0.036 0.000 0.745 174 E HN 0.280 nan 8.360 nan 0.000 0.458 175 I N 1.158 121.744 120.570 0.027 0.000 2.179 175 I HA -0.283 3.885 4.170 -0.003 0.000 0.242 175 I C 2.316 178.462 176.117 0.048 0.000 1.088 175 I CA 1.541 62.849 61.300 0.014 0.000 1.357 175 I CB -0.255 37.743 38.000 -0.003 0.000 1.051 175 I HN 0.097 nan 8.210 nan 0.000 0.409 176 D N 0.034 120.475 120.400 0.069 0.000 2.117 176 D HA -0.294 4.344 4.640 -0.003 0.000 0.197 176 D C 2.180 178.568 176.300 0.147 0.000 0.987 176 D CA 1.479 55.534 54.000 0.091 0.000 0.829 176 D CB -0.102 40.737 40.800 0.066 0.000 0.961 176 D HN 0.418 nan 8.370 nan 0.000 0.460 177 H N -0.934 118.145 119.070 0.014 0.000 2.353 177 H HA -0.107 4.447 4.556 -0.003 0.000 0.300 177 H C 1.974 177.338 175.328 0.060 0.000 1.090 177 H CA 1.093 57.155 56.048 0.024 0.000 1.327 177 H CB 0.043 29.805 29.762 -0.001 0.000 1.383 177 H HN 0.257 nan 8.280 nan 0.000 0.508 178 A N 0.328 123.177 122.820 0.049 0.000 1.933 178 A HA -0.117 4.202 4.320 -0.003 0.000 0.218 178 A C 2.644 180.241 177.584 0.022 0.000 1.175 178 A CA 1.440 53.456 52.037 -0.035 0.000 0.628 178 A CB -0.783 18.185 19.000 -0.054 0.000 0.814 178 A HN 0.324 nan 8.150 nan 0.000 0.444 179 V N -0.619 119.331 119.914 0.061 0.000 2.295 179 V HA -0.292 3.827 4.120 -0.003 0.000 0.246 179 V C 2.446 178.590 176.094 0.084 0.000 1.049 179 V CA 2.528 64.865 62.300 0.063 0.000 1.024 179 V CB -0.975 30.891 31.823 0.071 0.000 0.648 179 V HN 0.839 nan 8.190 nan 0.000 0.447 180 H N -0.109 118.981 119.070 0.034 0.000 2.319 180 H HA -0.157 4.397 4.556 -0.004 0.000 0.299 180 H C 2.055 177.394 175.328 0.019 0.000 1.092 180 H CA 2.091 58.152 56.048 0.022 0.000 1.302 180 H CB -0.177 29.617 29.762 0.054 0.000 1.373 180 H HN 0.322 nan 8.280 nan 0.000 0.497 181 L N -0.556 120.742 121.223 0.125 0.000 2.141 181 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 181 L C 2.777 179.637 176.870 -0.016 0.000 1.094 181 L CA 0.780 55.641 54.840 0.035 0.000 0.763 181 L CB -0.518 41.557 42.059 0.026 0.000 0.908 181 L HN 0.420 nan 8.230 nan 0.000 0.437 182 A N -0.951 121.862 122.820 -0.012 0.000 1.930 182 A HA -0.246 4.073 4.320 -0.003 0.000 0.217 182 A C 2.481 180.053 177.584 -0.021 0.000 1.175 182 A CA 1.592 53.621 52.037 -0.012 0.000 0.627 182 A CB -1.143 17.854 19.000 -0.004 0.000 0.815 182 A HN 0.549 nan 8.150 nan 0.000 0.443 183 C N -0.323 118.948 119.300 -0.047 0.000 2.436 183 C HA -0.097 4.361 4.460 -0.003 0.000 0.277 183 C C 2.557 177.506 174.990 -0.068 0.000 1.241 183 C CA 1.226 60.206 59.018 -0.063 0.000 1.721 183 C CB -1.359 26.311 27.740 -0.117 0.000 2.043 183 C HN 0.604 nan 8.230 nan 0.000 0.472 184 I N 1.460 121.956 120.570 -0.123 0.000 2.286 184 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 184 I C 2.777 178.907 176.117 0.021 0.000 1.115 184 I CA 1.587 62.839 61.300 -0.080 0.000 1.392 184 I CB -0.516 37.405 38.000 -0.131 0.000 1.065 184 I HN 0.423 nan 8.210 nan 0.000 0.418 185 A N 0.634 123.463 122.820 0.015 0.000 2.070 185 A HA -0.143 4.175 4.320 -0.003 0.000 0.220 185 A C 2.157 179.763 177.584 0.036 0.000 1.159 185 A CA 1.289 53.347 52.037 0.035 0.000 0.656 185 A CB -0.469 18.542 19.000 0.017 0.000 0.800 185 A HN 0.380 nan 8.150 nan 0.000 0.453 186 R N -0.506 120.010 120.500 0.026 0.000 2.388 186 R HA 0.156 4.494 4.340 -0.003 0.000 0.247 186 R C -0.184 176.139 176.300 0.039 0.000 0.931 186 R CA 0.023 56.139 56.100 0.026 0.000 1.082 186 R CB -0.096 30.214 30.300 0.017 0.000 1.135 186 R HN 0.494 nan 8.270 nan 0.000 0.525 187 N N 0.091 118.831 118.700 0.067 0.000 2.735 187 N HA -0.178 4.561 4.740 -0.003 0.000 0.248 187 N C -1.029 174.519 175.510 0.063 0.000 1.083 187 N CA 0.871 53.980 53.050 0.098 0.000 0.703 187 N CB -1.262 37.286 38.487 0.101 0.000 1.005 187 N HN 0.233 nan 8.380 nan 0.000 0.550 188 C N 0.167 119.492 119.300 0.042 0.000 2.614 188 C HA 0.495 4.953 4.460 -0.003 0.000 0.320 188 C C 0.465 175.499 174.990 0.074 0.000 1.200 188 C CA -1.013 58.039 59.018 0.057 0.000 1.700 188 C CB 1.342 29.105 27.740 0.038 0.000 2.275 188 C HN 0.375 nan 8.230 nan 0.000 0.492 189 Y N 3.855 124.177 120.300 0.036 0.000 2.308 189 Y HA 0.418 4.966 4.550 -0.003 0.000 0.329 189 Y C -2.080 173.850 175.900 0.051 0.000 1.111 189 Y CA -1.944 56.177 58.100 0.034 0.000 1.179 189 Y CB 1.247 39.757 38.460 0.083 0.000 1.201 189 Y HN 0.472 nan 8.280 nan 0.000 0.483 190 P HA 0.099 nan 4.420 nan 0.000 0.280 190 P C -0.014 177.325 177.300 0.066 0.000 1.386 190 P CA 0.182 63.210 63.100 -0.121 0.000 0.899 190 P CB 1.281 32.891 31.700 -0.150 0.000 1.098 191 S N 4.994 120.835 115.700 0.236 0.000 2.392 191 S HA -0.127 4.341 4.470 -0.003 0.000 0.232 191 S C -0.688 174.167 174.600 0.425 0.000 1.041 191 S CA 1.724 60.141 58.200 0.362 0.000 1.026 191 S CB -1.769 61.374 63.200 -0.096 0.000 0.845 191 S HN 0.492 nan 8.310 nan 0.000 0.465 192 P HA 0.010 nan 4.420 nan 0.000 0.220 192 P C 0.352 177.897 177.300 0.409 0.000 1.148 192 P CA 0.418 63.653 63.100 0.224 0.000 0.803 192 P CB -0.026 31.669 31.700 -0.010 0.000 0.782 193 L N 0.459 121.927 121.223 0.408 0.000 2.500 193 L HA 0.145 4.483 4.340 -0.003 0.000 0.272 193 L C 0.694 177.868 176.870 0.506 0.000 1.149 193 L CA 0.424 55.482 54.840 0.365 0.000 0.897 193 L CB -1.347 40.796 42.059 0.140 0.000 1.178 193 L HN -0.004 nan 8.230 nan 0.000 0.473 194 N N 2.999 121.935 118.700 0.394 0.000 2.878 194 N HA -0.332 4.406 4.740 -0.003 0.000 0.247 194 N C -0.632 175.127 175.510 0.414 0.000 1.021 194 N CA 1.198 54.469 53.050 0.368 0.000 0.873 194 N CB -1.806 36.883 38.487 0.337 0.000 1.128 194 N HN 0.641 nan 8.380 nan 0.000 0.571 195 Y N 1.109 121.570 120.300 0.268 0.000 2.587 195 Y HA 0.254 4.802 4.550 -0.003 0.000 0.344 195 Y C 0.128 176.167 175.900 0.230 0.000 1.061 195 Y CA 0.269 58.350 58.100 -0.031 0.000 1.370 195 Y CB -0.454 37.900 38.460 -0.177 0.000 1.163 195 Y HN 0.236 nan 8.280 nan 0.000 0.527 196 Y N 4.835 124.957 120.300 -0.298 0.000 3.491 196 Y HA -0.409 4.141 4.550 0.000 0.000 0.215 196 Y C 0.846 176.930 175.900 0.305 0.000 1.219 196 Y CA 1.006 59.094 58.100 -0.021 0.000 1.485 196 Y CB -1.845 36.593 38.460 -0.036 0.000 1.450 196 Y HN 0.862 nan 8.280 nan 0.000 0.603 197 N N -2.747 116.119 118.700 0.276 0.000 2.800 197 N HA -0.262 4.477 4.740 -0.003 0.000 0.250 197 N C -0.031 175.674 175.510 0.324 0.000 1.078 197 N CA 1.206 54.422 53.050 0.277 0.000 0.804 197 N CB -1.567 37.058 38.487 0.229 0.000 1.135 197 N HN 0.526 nan 8.380 nan 0.000 0.565 198 F N 2.806 122.831 119.950 0.125 0.000 2.608 198 F HA 0.098 4.622 4.527 -0.004 0.000 0.380 198 F C -0.968 174.776 175.800 -0.093 0.000 1.083 198 F CA -1.004 56.832 58.000 -0.273 0.000 1.266 198 F CB 0.857 39.437 39.000 -0.700 0.000 1.076 198 F HN -0.028 nan 8.300 nan 0.000 0.574 199 P HA 0.023 nan 4.420 nan 0.000 0.255 199 P C -0.485 176.648 177.300 -0.279 0.000 1.248 199 P CA 0.691 63.587 63.100 -0.341 0.000 0.807 199 P CB 0.511 32.025 31.700 -0.309 0.000 1.150 200 K N -1.012 119.180 120.400 -0.347 0.000 2.349 200 K HA 0.438 4.756 4.320 -0.003 0.000 0.243 200 K C 0.694 177.425 176.600 0.217 0.000 1.058 200 K CA -0.694 55.556 56.287 -0.063 0.000 0.871 200 K CB 1.028 33.466 32.500 -0.104 0.000 1.337 200 K HN -0.351 nan 8.250 nan 0.000 0.469 201 S N -0.119 115.689 115.700 0.180 0.000 2.540 201 S HA 0.096 4.564 4.470 -0.003 0.000 0.218 201 S C 0.457 175.158 174.600 0.169 0.000 0.977 201 S CA -0.391 57.924 58.200 0.191 0.000 0.918 201 S CB -0.453 62.889 63.200 0.236 0.000 0.806 201 S HN 0.653 nan 8.310 nan 0.000 0.496 202 C N -0.970 118.452 119.300 0.203 0.000 3.321 202 C HA 0.761 5.219 4.460 -0.003 0.000 0.329 202 C C -0.955 174.146 174.990 0.184 0.000 1.394 202 C CA -1.591 57.508 59.018 0.135 0.000 1.291 202 C CB 0.490 28.289 27.740 0.099 0.000 1.606 202 C HN 0.226 nan 8.230 nan 0.000 0.463 203 C N 2.137 121.485 119.300 0.081 0.000 2.351 203 C HA 0.881 5.339 4.460 -0.003 0.000 0.326 203 C C 0.464 175.494 174.990 0.067 0.000 1.272 203 C CA -0.022 59.057 59.018 0.103 0.000 1.650 203 C CB 0.791 28.535 27.740 0.006 0.000 2.257 203 C HN 1.078 nan 8.230 nan 0.000 0.505 204 T N -0.012 114.587 114.554 0.074 0.000 2.833 204 T HA 0.553 4.901 4.350 -0.003 0.000 0.297 204 T C -0.516 174.183 174.700 -0.002 0.000 1.015 204 T CA -0.272 61.848 62.100 0.034 0.000 0.963 204 T CB 0.837 69.732 68.868 0.045 0.000 0.955 204 T HN 0.527 nan 8.240 nan 0.000 0.449 205 S N 2.933 118.607 115.700 -0.044 0.000 2.601 205 S HA 0.479 4.947 4.470 -0.003 0.000 0.312 205 S C 0.080 174.633 174.600 -0.079 0.000 1.107 205 S CA -0.696 57.451 58.200 -0.088 0.000 1.129 205 S CB 0.846 63.963 63.200 -0.139 0.000 0.982 205 S HN 0.726 nan 8.310 nan 0.000 0.469 206 V N 4.950 124.830 119.914 -0.057 0.000 2.509 206 V HA 0.331 4.449 4.120 -0.003 0.000 0.284 206 V C 0.875 176.950 176.094 -0.032 0.000 1.047 206 V CA -0.411 61.870 62.300 -0.031 0.000 0.952 206 V CB 0.700 32.518 31.823 -0.008 0.000 0.988 206 V HN 0.928 nan 8.190 nan 0.000 0.469 207 N N 3.353 122.039 118.700 -0.023 0.000 1.518 207 N HA -0.292 4.446 4.740 -0.003 0.000 0.146 207 N C 1.540 177.037 175.510 -0.022 0.000 0.621 207 N CA 1.947 54.991 53.050 -0.010 0.000 1.108 207 N CB -0.730 37.768 38.487 0.019 0.000 1.310 207 N HN 0.952 nan 8.380 nan 0.000 0.457 208 E N 2.259 122.462 120.200 0.006 0.000 2.478 208 E HA 0.005 4.353 4.350 -0.003 0.000 0.198 208 E C 0.181 176.756 176.600 -0.041 0.000 1.046 208 E CA 0.452 56.856 56.400 0.007 0.000 0.870 208 E CB -0.210 29.529 29.700 0.066 0.000 0.818 208 E HN 0.364 nan 8.360 nan 0.000 0.527 209 V N 2.586 122.444 119.914 -0.092 0.000 2.446 209 V HA 0.010 4.128 4.120 -0.003 0.000 0.276 209 V C 1.748 177.744 176.094 -0.163 0.000 1.030 209 V CA -0.028 62.166 62.300 -0.177 0.000 1.033 209 V CB 0.578 32.266 31.823 -0.226 0.000 0.993 209 V HN 0.148 nan 8.190 nan 0.000 0.477 210 I N 4.040 124.506 120.570 -0.172 0.000 2.233 210 I HA -0.029 4.139 4.170 -0.003 0.000 0.243 210 I C 1.009 176.950 176.117 -0.293 0.000 1.093 210 I CA 1.312 62.500 61.300 -0.186 0.000 1.380 210 I CB 0.120 38.044 38.000 -0.127 0.000 1.067 210 I HN 0.873 nan 8.210 nan 0.000 0.413 211 C N -2.702 116.370 119.300 -0.381 0.000 3.275 211 C HA 0.370 4.828 4.460 -0.003 0.000 0.340 211 C C 0.241 175.013 174.990 -0.363 0.000 1.366 211 C CA -0.923 57.793 59.018 -0.504 0.000 1.227 211 C CB 1.009 28.217 27.740 -0.887 0.000 1.512 211 C HN 0.695 nan 8.230 nan 0.000 0.461 212 H N -0.716 118.245 119.070 -0.182 0.000 2.899 212 H HA -0.113 4.442 4.556 -0.002 0.000 0.282 212 H C 0.938 176.308 175.328 0.070 0.000 1.198 212 H CA 0.609 56.611 56.048 -0.077 0.000 1.140 212 H CB -1.322 28.467 29.762 0.045 0.000 1.317 212 H HN 1.278 nan 8.280 nan 0.000 0.375 213 G N 0.716 109.564 108.800 0.080 0.000 2.432 213 G HA2 0.373 4.331 3.960 -0.003 0.000 0.239 213 G HA3 0.373 4.331 3.960 -0.003 0.000 0.239 213 G C 0.243 175.254 174.900 0.184 0.000 1.291 213 G CA -0.370 44.764 45.100 0.057 0.000 0.863 213 G HN 0.330 nan 8.290 nan 0.000 0.560 214 I N 3.602 124.269 120.570 0.162 0.000 2.315 214 I HA 0.173 4.341 4.170 -0.003 0.000 0.291 214 I C -1.926 174.243 176.117 0.087 0.000 1.006 214 I CA -1.922 59.440 61.300 0.104 0.000 1.265 214 I CB 1.996 40.020 38.000 0.040 0.000 1.387 214 I HN 0.241 nan 8.210 nan 0.000 0.475 215 P HA -0.021 nan 4.420 nan 0.000 0.262 215 P C -1.211 176.120 177.300 0.052 0.000 1.182 215 P CA 0.328 63.459 63.100 0.051 0.000 0.761 215 P CB 0.415 32.142 31.700 0.045 0.000 0.795 216 D N 1.259 121.690 120.400 0.052 0.000 2.895 216 D HA 0.208 4.846 4.640 -0.003 0.000 0.320 216 D C 0.256 176.580 176.300 0.041 0.000 1.249 216 D CA -0.688 53.357 54.000 0.076 0.000 0.997 216 D CB 0.563 41.432 40.800 0.115 0.000 1.430 216 D HN 0.068 nan 8.370 nan 0.000 0.558 217 R N -0.945 119.598 120.500 0.072 0.000 2.313 217 R HA 0.160 4.498 4.340 -0.003 0.000 0.199 217 R C 0.669 176.948 176.300 -0.034 0.000 0.958 217 R CA -0.197 55.935 56.100 0.054 0.000 1.047 217 R CB -0.012 30.353 30.300 0.110 0.000 0.955 217 R HN 0.178 nan 8.270 nan 0.000 0.481 218 R N 2.750 123.119 120.500 -0.218 0.000 2.316 218 R HA 0.109 4.447 4.340 -0.003 0.000 0.314 218 R C -2.332 173.828 176.300 -0.235 0.000 1.069 218 R CA -1.708 54.069 56.100 -0.538 0.000 0.959 218 R CB 0.542 30.334 30.300 -0.846 0.000 0.987 218 R HN -0.143 nan 8.270 nan 0.000 0.446 219 P HA 0.019 nan 4.420 nan 0.000 0.271 219 P C -0.333 176.920 177.300 -0.078 0.000 1.216 219 P CA -0.028 63.025 63.100 -0.078 0.000 0.771 219 P CB 0.570 32.246 31.700 -0.039 0.000 0.864 220 L N 2.773 123.967 121.223 -0.049 0.000 2.514 220 L HA 0.013 4.352 4.340 -0.003 0.000 0.280 220 L C 1.160 178.019 176.870 -0.017 0.000 1.223 220 L CA 0.522 55.344 54.840 -0.029 0.000 0.864 220 L CB -0.302 41.749 42.059 -0.013 0.000 1.118 220 L HN 0.329 nan 8.230 nan 0.000 0.494 221 Q N 1.830 121.626 119.800 -0.007 0.000 2.274 221 Q HA 0.266 4.605 4.340 -0.003 0.000 0.260 221 Q C -0.661 175.347 176.000 0.014 0.000 0.974 221 Q CA -0.821 54.983 55.803 0.002 0.000 0.876 221 Q CB 2.194 30.933 28.738 0.003 0.000 1.297 221 Q HN 0.441 nan 8.270 nan 0.000 0.446 222 E N 0.201 120.409 120.200 0.014 0.000 2.502 222 E HA 0.087 4.435 4.350 -0.003 0.000 0.261 222 E C 0.670 177.280 176.600 0.016 0.000 0.974 222 E CA 1.521 57.932 56.400 0.018 0.000 0.936 222 E CB 0.007 29.714 29.700 0.012 0.000 0.926 222 E HN 0.780 nan 8.360 nan 0.000 0.459 223 G N 3.717 112.529 108.800 0.019 0.000 2.234 223 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.235 223 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.235 223 G C -0.175 174.741 174.900 0.027 0.000 0.997 223 G CA 0.050 45.155 45.100 0.009 0.000 0.623 223 G HN 0.650 nan 8.290 nan 0.000 0.514 224 D N 1.074 121.498 120.400 0.041 0.000 2.400 224 D HA 0.466 5.104 4.640 -0.003 0.000 0.238 224 D C 1.241 177.598 176.300 0.095 0.000 1.157 224 D CA 0.645 54.675 54.000 0.051 0.000 0.889 224 D CB 0.849 41.672 40.800 0.039 0.000 1.199 224 D HN 0.828 nan 8.370 nan 0.000 0.436 225 I N -1.736 118.883 120.570 0.082 0.000 2.562 225 I HA 0.651 4.819 4.170 -0.003 0.000 0.301 225 I C -0.720 175.419 176.117 0.037 0.000 1.003 225 I CA -0.976 60.385 61.300 0.101 0.000 1.127 225 I CB 2.053 40.105 38.000 0.088 0.000 1.304 225 I HN 0.030 nan 8.210 nan 0.000 0.446 226 V N 5.475 125.410 119.914 0.036 0.000 2.668 226 V HA 0.414 4.533 4.120 -0.003 0.000 0.304 226 V C -1.227 174.846 176.094 -0.035 0.000 1.071 226 V CA -0.417 61.894 62.300 0.018 0.000 0.894 226 V CB 1.868 33.733 31.823 0.069 0.000 1.008 226 V HN 0.970 nan 8.190 nan 0.000 0.425 227 N N 4.979 123.606 118.700 -0.121 0.000 2.456 227 N HA 0.512 5.250 4.740 -0.003 0.000 0.288 227 N C -1.248 174.217 175.510 -0.076 0.000 1.059 227 N CA -0.182 52.736 53.050 -0.220 0.000 0.946 227 N CB 1.973 40.287 38.487 -0.289 0.000 1.150 227 N HN 0.504 nan 8.380 nan 0.000 0.479 228 V N 2.921 122.820 119.914 -0.026 0.000 2.384 228 V HA 0.228 4.346 4.120 -0.003 0.000 0.287 228 V C -0.380 175.712 176.094 -0.003 0.000 1.020 228 V CA -0.834 61.503 62.300 0.062 0.000 0.850 228 V CB 1.300 33.250 31.823 0.213 0.000 0.987 228 V HN 0.701 nan 8.190 nan 0.000 0.436 229 D N 4.824 125.222 120.400 -0.004 0.000 2.344 229 D HA 0.542 5.180 4.640 -0.003 0.000 0.239 229 D C -0.871 175.449 176.300 0.033 0.000 1.064 229 D CA -0.386 53.612 54.000 -0.003 0.000 0.829 229 D CB 1.031 41.814 40.800 -0.027 0.000 1.129 229 D HN 0.258 nan 8.370 nan 0.000 0.506 230 I N 3.341 123.940 120.570 0.047 0.000 2.433 230 I HA 0.400 4.568 4.170 -0.003 0.000 0.292 230 I C -0.241 175.905 176.117 0.049 0.000 1.001 230 I CA -0.577 60.754 61.300 0.053 0.000 1.119 230 I CB 1.474 39.510 38.000 0.061 0.000 1.289 230 I HN 0.463 nan 8.210 nan 0.000 0.438 231 T N 6.536 121.101 114.554 0.017 0.000 2.971 231 T HA 0.656 5.004 4.350 -0.003 0.000 0.304 231 T C -0.608 174.081 174.700 -0.018 0.000 1.038 231 T CA -0.446 61.623 62.100 -0.052 0.000 1.007 231 T CB 2.110 70.800 68.868 -0.296 0.000 1.055 231 T HN 0.099 nan 8.240 nan 0.000 0.451 232 L N 2.505 123.748 121.223 0.033 0.000 2.333 232 L HA 0.652 4.990 4.340 -0.003 0.000 0.269 232 L C -1.029 175.925 176.870 0.139 0.000 1.010 232 L CA -0.973 53.919 54.840 0.086 0.000 0.818 232 L CB 1.276 43.371 42.059 0.058 0.000 1.306 232 L HN 0.695 nan 8.230 nan 0.000 0.430 233 Y N 2.140 122.432 120.300 -0.013 0.000 2.338 233 Y HA 0.728 5.276 4.550 -0.003 0.000 0.333 233 Y C -0.726 175.134 175.900 -0.067 0.000 0.968 233 Y CA -0.815 57.184 58.100 -0.167 0.000 1.123 233 Y CB 1.290 39.600 38.460 -0.249 0.000 1.165 233 Y HN 0.628 nan 8.280 nan 0.000 0.452 234 R N 4.513 124.755 120.500 -0.430 0.000 2.533 234 R HA 0.344 4.682 4.340 -0.003 0.000 0.288 234 R C -0.579 175.497 176.300 -0.374 0.000 1.039 234 R CA -0.440 55.481 56.100 -0.299 0.000 0.909 234 R CB 0.726 30.968 30.300 -0.098 0.000 1.195 234 R HN 0.744 nan 8.270 nan 0.000 0.438 235 N N 2.960 121.462 118.700 -0.331 0.000 2.721 235 N HA -0.206 4.533 4.740 -0.003 0.000 0.249 235 N C 0.445 175.761 175.510 -0.324 0.000 1.072 235 N CA 2.274 55.207 53.050 -0.195 0.000 0.710 235 N CB -1.099 37.385 38.487 -0.006 0.000 0.993 235 N HN 1.209 nan 8.380 nan 0.000 0.547 236 G N -2.802 105.536 108.800 -0.770 0.000 2.176 236 G HA2 -0.310 3.649 3.960 -0.003 0.000 0.253 236 G HA3 -0.310 3.649 3.960 -0.003 0.000 0.253 236 G C -0.296 174.143 174.900 -0.769 0.000 0.979 236 G CA 0.460 45.132 45.100 -0.714 0.000 0.641 236 G HN 0.498 nan 8.290 nan 0.000 0.530 237 Y N 0.775 120.809 120.300 -0.443 0.000 2.446 237 Y HA 0.697 5.246 4.550 -0.001 0.000 0.345 237 Y C 0.609 176.411 175.900 -0.164 0.000 0.984 237 Y CA -1.052 56.972 58.100 -0.126 0.000 1.058 237 Y CB 1.411 39.837 38.460 -0.057 0.000 1.220 237 Y HN 0.189 nan 8.280 nan 0.000 0.455 238 H N 0.842 120.084 119.070 0.286 0.000 2.499 238 H HA 0.678 5.232 4.556 -0.004 0.000 0.340 238 H C -0.302 175.099 175.328 0.122 0.000 1.148 238 H CA -0.853 55.299 56.048 0.174 0.000 1.215 238 H CB 2.124 31.930 29.762 0.073 0.000 1.529 238 H HN 0.883 nan 8.280 nan 0.000 0.510 239 G N 1.147 110.054 108.800 0.178 0.000 2.643 239 G HA2 0.310 4.269 3.960 -0.003 0.000 0.305 239 G HA3 0.310 4.269 3.960 -0.003 0.000 0.305 239 G C -1.418 173.539 174.900 0.095 0.000 1.387 239 G CA -0.420 44.756 45.100 0.127 0.000 0.982 239 G HN 0.520 nan 8.290 nan 0.000 0.501 240 D N 0.957 121.424 120.400 0.112 0.000 2.896 240 D HA 0.666 5.305 4.640 -0.003 0.000 0.241 240 D C -0.282 176.085 176.300 0.111 0.000 1.188 240 D CA -0.339 53.736 54.000 0.125 0.000 0.879 240 D CB 1.776 42.711 40.800 0.224 0.000 1.553 240 D HN 0.611 nan 8.370 nan 0.000 0.515 241 L N 0.931 122.208 121.223 0.091 0.000 2.671 241 L HA 0.806 5.144 4.340 -0.003 0.000 0.259 241 L C -1.779 175.102 176.870 0.018 0.000 1.021 241 L CA -1.073 53.801 54.840 0.057 0.000 0.871 241 L CB 2.130 44.238 42.059 0.081 0.000 1.472 241 L HN 0.426 nan 8.230 nan 0.000 0.410 242 N N -1.470 117.203 118.700 -0.046 0.000 2.710 242 N HA 0.630 5.369 4.740 -0.003 0.000 0.257 242 N C -1.973 173.408 175.510 -0.214 0.000 1.327 242 N CA -0.752 52.232 53.050 -0.111 0.000 0.861 242 N CB 2.209 40.617 38.487 -0.133 0.000 1.532 242 N HN 0.869 nan 8.380 nan 0.000 0.499 243 E N -0.394 119.564 120.200 -0.403 0.000 2.383 243 E HA 0.471 4.819 4.350 -0.003 0.000 0.275 243 E C -1.150 174.727 176.600 -1.205 0.000 0.918 243 E CA -0.994 54.945 56.400 -0.769 0.000 0.764 243 E CB 2.221 31.645 29.700 -0.460 0.000 1.252 243 E HN 0.601 nan 8.360 nan 0.000 0.449 244 T N 1.870 115.504 114.554 -1.532 0.000 2.837 244 T HA 0.501 4.849 4.350 -0.003 0.000 0.285 244 T C -0.800 173.363 174.700 -0.894 0.000 0.984 244 T CA -0.300 61.160 62.100 -1.065 0.000 1.049 244 T CB 0.150 68.484 68.868 -0.891 0.000 0.947 244 T HN 0.165 nan 8.240 nan 0.000 0.472 245 F N 1.409 121.215 119.950 -0.239 0.000 2.561 245 F HA 0.640 5.165 4.527 -0.003 0.000 0.321 245 F C -0.361 175.396 175.800 -0.070 0.000 1.065 245 F CA -1.678 56.224 58.000 -0.163 0.000 0.934 245 F CB 1.012 39.968 39.000 -0.072 0.000 1.215 245 F HN 0.377 nan 8.300 nan 0.000 0.471 246 F N 1.199 121.298 119.950 0.247 0.000 2.394 246 F HA 0.518 5.043 4.527 -0.003 0.000 0.340 246 F C 0.063 175.931 175.800 0.114 0.000 1.105 246 F CA -1.523 56.563 58.000 0.145 0.000 1.124 246 F CB 0.892 39.979 39.000 0.145 0.000 1.145 246 F HN -0.030 nan 8.300 nan 0.000 0.505 247 V N 3.596 123.665 119.914 0.259 0.000 2.304 247 V HA 0.589 4.707 4.120 -0.003 0.000 0.269 247 V C 0.696 176.852 176.094 0.103 0.000 1.036 247 V CA -0.181 62.201 62.300 0.138 0.000 0.840 247 V CB 0.165 32.039 31.823 0.085 0.000 1.036 247 V HN 1.114 nan 8.190 nan 0.000 0.466 248 G N 5.228 114.086 108.800 0.097 0.000 2.582 248 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.288 248 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.288 248 G C -0.099 174.833 174.900 0.053 0.000 1.247 248 G CA -0.200 44.939 45.100 0.065 0.000 0.972 248 G HN 0.628 nan 8.290 nan 0.000 0.557 249 E N 0.596 120.804 120.200 0.013 0.000 2.313 249 E HA 0.478 4.826 4.350 -0.003 0.000 0.276 249 E C 0.782 177.341 176.600 -0.069 0.000 1.031 249 E CA 0.222 56.604 56.400 -0.030 0.000 0.857 249 E CB 1.434 31.120 29.700 -0.023 0.000 1.040 249 E HN 1.305 nan 8.360 nan 0.000 0.408 250 V N -0.953 118.863 119.914 -0.164 0.000 3.046 250 V HA 0.510 4.629 4.120 -0.003 0.000 0.316 250 V C -0.200 175.793 176.094 -0.169 0.000 1.104 250 V CA -1.241 60.946 62.300 -0.187 0.000 1.006 250 V CB 1.935 33.553 31.823 -0.342 0.000 1.058 250 V HN 0.570 nan 8.190 nan 0.000 0.440 251 D N 0.262 120.596 120.400 -0.111 0.000 2.383 251 D HA 0.199 4.837 4.640 -0.003 0.000 0.248 251 D C 0.517 176.775 176.300 -0.071 0.000 1.170 251 D CA -0.203 53.755 54.000 -0.070 0.000 0.977 251 D CB 0.563 41.345 40.800 -0.030 0.000 1.120 251 D HN 0.508 nan 8.370 nan 0.000 0.481 252 D N 0.581 120.964 120.400 -0.029 0.000 2.149 252 D HA -0.076 4.562 4.640 -0.003 0.000 0.198 252 D C 2.106 178.427 176.300 0.036 0.000 0.990 252 D CA 1.731 55.730 54.000 -0.001 0.000 0.839 252 D CB -0.631 40.179 40.800 0.017 0.000 0.948 252 D HN 0.690 nan 8.370 nan 0.000 0.460 253 G N 0.677 109.503 108.800 0.044 0.000 2.418 253 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.217 253 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.217 253 G C 1.717 176.663 174.900 0.077 0.000 1.158 253 G CA 1.177 46.332 45.100 0.092 0.000 0.771 253 G HN 0.404 nan 8.290 nan 0.000 0.545 254 A N 0.696 123.529 122.820 0.020 0.000 1.898 254 A HA 0.039 4.358 4.320 -0.003 0.000 0.216 254 A C 2.436 180.064 177.584 0.074 0.000 1.181 254 A CA 1.524 53.573 52.037 0.020 0.000 0.620 254 A CB -0.355 18.629 19.000 -0.028 0.000 0.819 254 A HN 0.349 nan 8.150 nan 0.000 0.442 255 R N -0.441 120.061 120.500 0.003 0.000 2.073 255 R HA -0.141 4.197 4.340 -0.003 0.000 0.234 255 R C 2.394 178.815 176.300 0.202 0.000 1.134 255 R CA 1.728 57.897 56.100 0.115 0.000 0.952 255 R CB -0.296 30.018 30.300 0.024 0.000 0.850 255 R HN 0.594 nan 8.270 nan 0.000 0.433 256 K N 0.824 121.328 120.400 0.174 0.000 2.057 256 K HA -0.158 4.160 4.320 -0.003 0.000 0.207 256 K C 2.101 178.848 176.600 0.245 0.000 1.049 256 K CA 1.010 57.442 56.287 0.242 0.000 0.931 256 K CB -0.096 32.570 32.500 0.277 0.000 0.714 256 K HN 0.015 nan 8.250 nan 0.000 0.440 257 L N 0.964 122.228 121.223 0.068 0.000 1.989 257 L HA -0.162 4.177 4.340 -0.003 0.000 0.211 257 L C 2.024 178.793 176.870 -0.169 0.000 1.071 257 L CA 1.542 56.166 54.840 -0.361 0.000 0.749 257 L CB -0.491 41.320 42.059 -0.412 0.000 0.890 257 L HN -0.005 nan 8.230 nan 0.000 0.431 258 V N -0.494 119.387 119.914 -0.055 0.000 2.358 258 V HA -0.297 3.821 4.120 -0.003 0.000 0.246 258 V C 2.591 178.580 176.094 -0.176 0.000 1.047 258 V CA 1.823 64.037 62.300 -0.144 0.000 1.035 258 V CB -0.643 31.027 31.823 -0.254 0.000 0.658 258 V HN 0.621 nan 8.190 nan 0.000 0.452 259 Q N 0.343 120.146 119.800 0.005 0.000 2.061 259 Q HA -0.204 4.134 4.340 -0.003 0.000 0.204 259 Q C 2.162 178.306 176.000 0.240 0.000 0.984 259 Q CA 2.736 58.677 55.803 0.229 0.000 0.846 259 Q CB -0.635 28.309 28.738 0.343 0.000 0.902 259 Q HN 0.619 nan 8.270 nan 0.000 0.421 260 T N -0.250 114.437 114.554 0.222 0.000 2.746 260 T HA -0.137 4.211 4.350 -0.003 0.000 0.267 260 T C 1.743 176.580 174.700 0.229 0.000 1.039 260 T CA 1.718 63.981 62.100 0.273 0.000 1.142 260 T CB -0.609 68.455 68.868 0.326 0.000 0.866 260 T HN 0.422 nan 8.240 nan 0.000 0.444 261 T N 0.955 115.586 114.554 0.129 0.000 2.746 261 T HA -0.109 4.239 4.350 -0.003 0.000 0.267 261 T C 1.630 176.406 174.700 0.127 0.000 1.039 261 T CA 1.204 63.387 62.100 0.138 0.000 1.142 261 T CB -0.510 68.448 68.868 0.150 0.000 0.866 261 T HN 0.442 nan 8.240 nan 0.000 0.444 262 Y N 2.044 122.259 120.300 -0.143 0.000 2.181 262 Y HA -0.140 4.408 4.550 -0.003 0.000 0.288 262 Y C 2.274 178.082 175.900 -0.153 0.000 1.146 262 Y CA 1.404 59.220 58.100 -0.473 0.000 1.164 262 Y CB -0.330 37.711 38.460 -0.698 0.000 0.982 262 Y HN 0.305 nan 8.280 nan 0.000 0.515 263 E N -1.062 119.104 120.200 -0.057 0.000 2.110 263 E HA -0.240 4.109 4.350 -0.003 0.000 0.193 263 E C 2.345 178.851 176.600 -0.158 0.000 0.988 263 E CA 1.409 57.740 56.400 -0.115 0.000 0.804 263 E CB -0.420 29.309 29.700 0.048 0.000 0.745 263 E HN 0.472 nan 8.360 nan 0.000 0.458 264 C N 0.589 119.902 119.300 0.020 0.000 2.413 264 C HA -0.146 4.312 4.460 -0.003 0.000 0.277 264 C C 2.607 177.567 174.990 -0.051 0.000 1.228 264 C CA 0.425 59.463 59.018 0.033 0.000 1.731 264 C CB -0.895 26.921 27.740 0.126 0.000 2.042 264 C HN 0.443 nan 8.230 nan 0.000 0.468 265 L N 0.690 121.853 121.223 -0.101 0.000 1.990 265 L HA -0.166 4.172 4.340 -0.003 0.000 0.213 265 L C 2.412 179.193 176.870 -0.149 0.000 1.072 265 L CA 2.177 56.954 54.840 -0.105 0.000 0.755 265 L CB -0.684 41.301 42.059 -0.124 0.000 0.889 265 L HN 0.268 nan 8.230 nan 0.000 0.432 266 M N -1.356 118.061 119.600 -0.306 0.000 2.229 266 M HA -0.172 4.306 4.480 -0.003 0.000 0.264 266 M C 2.246 178.451 176.300 -0.159 0.000 1.063 266 M CA 1.378 56.520 55.300 -0.264 0.000 1.114 266 M CB -0.805 31.551 32.600 -0.406 0.000 1.387 266 M HN 0.452 nan 8.290 nan 0.000 0.420 267 Q N 0.110 119.814 119.800 -0.159 0.000 2.124 267 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 267 Q C 2.260 178.227 176.000 -0.055 0.000 0.977 267 Q CA 1.702 57.437 55.803 -0.114 0.000 0.850 267 Q CB -0.253 28.399 28.738 -0.143 0.000 0.901 267 Q HN 0.567 nan 8.270 nan 0.000 0.429 268 A N 1.020 123.825 122.820 -0.026 0.000 1.877 268 A HA -0.170 4.148 4.320 -0.003 0.000 0.216 268 A C 2.038 179.640 177.584 0.031 0.000 1.186 268 A CA 1.098 53.151 52.037 0.027 0.000 0.620 268 A CB -0.642 18.406 19.000 0.080 0.000 0.822 268 A HN 0.295 nan 8.150 nan 0.000 0.443 269 I N 0.128 120.700 120.570 0.004 0.000 2.208 269 I HA -0.261 3.907 4.170 -0.003 0.000 0.245 269 I C 1.456 177.561 176.117 -0.019 0.000 1.097 269 I CA 1.541 62.836 61.300 -0.008 0.000 1.363 269 I CB -0.462 37.514 38.000 -0.040 0.000 1.051 269 I HN 0.239 nan 8.210 nan 0.000 0.413 270 D N 0.844 121.222 120.400 -0.036 0.000 2.350 270 D HA -0.071 4.567 4.640 -0.003 0.000 0.216 270 D C 1.938 178.224 176.300 -0.023 0.000 0.968 270 D CA 1.041 55.019 54.000 -0.037 0.000 0.894 270 D CB 0.038 40.809 40.800 -0.050 0.000 0.909 270 D HN 0.372 nan 8.370 nan 0.000 0.520 271 A N 0.030 122.844 122.820 -0.011 0.000 2.195 271 A HA 0.121 4.439 4.320 -0.003 0.000 0.210 271 A C 0.983 178.567 177.584 -0.001 0.000 1.165 271 A CA -0.126 51.906 52.037 -0.008 0.000 0.806 271 A CB 0.343 19.340 19.000 -0.005 0.000 0.847 271 A HN 0.021 nan 8.150 nan 0.000 0.482 272 V N 2.256 122.185 119.914 0.024 0.000 2.479 272 V HA 0.335 4.453 4.120 -0.003 0.000 0.281 272 V C 0.171 176.275 176.094 0.017 0.000 1.031 272 V CA 0.450 62.781 62.300 0.053 0.000 1.038 272 V CB -0.134 31.766 31.823 0.127 0.000 0.981 272 V HN 0.706 nan 8.190 nan 0.000 0.478 273 K N 4.447 124.842 120.400 -0.007 0.000 2.642 273 K HA 0.525 4.844 4.320 -0.003 0.000 0.290 273 K C -3.403 173.167 176.600 -0.051 0.000 1.006 273 K CA -2.002 54.271 56.287 -0.022 0.000 0.869 273 K CB 1.494 33.978 32.500 -0.026 0.000 1.499 273 K HN 0.182 nan 8.250 nan 0.000 0.403 274 P HA 0.032 nan 4.420 nan 0.000 0.264 274 P C 0.568 177.821 177.300 -0.078 0.000 1.183 274 P CA 1.807 64.860 63.100 -0.079 0.000 0.763 274 P CB 0.560 32.219 31.700 -0.067 0.000 0.807 275 G N 0.913 109.656 108.800 -0.094 0.000 2.213 275 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.236 275 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.236 275 G C 0.036 174.880 174.900 -0.093 0.000 0.991 275 G CA -0.207 44.846 45.100 -0.079 0.000 0.629 275 G HN 0.530 nan 8.290 nan 0.000 0.517 276 V N 2.515 122.351 119.914 -0.129 0.000 2.498 276 V HA 0.419 4.537 4.120 -0.003 0.000 0.279 276 V C 1.202 177.165 176.094 -0.219 0.000 1.048 276 V CA -0.540 61.674 62.300 -0.143 0.000 0.967 276 V CB 1.231 32.973 31.823 -0.134 0.000 0.988 276 V HN 0.391 nan 8.190 nan 0.000 0.473 277 R N 3.094 123.503 120.500 -0.151 0.000 2.543 277 R HA 0.141 4.479 4.340 -0.003 0.000 0.277 277 R C 0.438 176.622 176.300 -0.194 0.000 1.074 277 R CA -0.162 55.853 56.100 -0.141 0.000 1.076 277 R CB 0.433 30.698 30.300 -0.059 0.000 0.993 277 R HN 0.666 nan 8.270 nan 0.000 0.459 278 Y N 2.120 122.354 120.300 -0.111 0.000 2.256 278 Y HA -0.252 4.296 4.550 -0.002 0.000 0.288 278 Y C 2.425 178.242 175.900 -0.139 0.000 1.155 278 Y CA 1.802 59.800 58.100 -0.171 0.000 1.203 278 Y CB -0.237 38.083 38.460 -0.233 0.000 0.980 278 Y HN 0.571 nan 8.280 nan 0.000 0.530 279 R N 0.214 120.720 120.500 0.010 0.000 2.237 279 R HA -0.147 4.192 4.340 -0.003 0.000 0.219 279 R C 1.653 177.921 176.300 -0.053 0.000 1.080 279 R CA 1.500 57.572 56.100 -0.047 0.000 0.995 279 R CB -0.352 29.920 30.300 -0.046 0.000 0.875 279 R HN 0.202 nan 8.270 nan 0.000 0.462 280 E N 1.673 121.847 120.200 -0.044 0.000 2.274 280 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 280 E C 1.812 178.401 176.600 -0.018 0.000 0.996 280 E CA 0.809 57.189 56.400 -0.034 0.000 0.840 280 E CB -0.128 29.547 29.700 -0.041 0.000 0.772 280 E HN 0.473 nan 8.360 nan 0.000 0.491 281 L N -0.719 120.498 121.223 -0.009 0.000 2.093 281 L HA -0.026 4.313 4.340 -0.003 0.000 0.208 281 L C 2.392 179.284 176.870 0.036 0.000 1.085 281 L CA 1.165 56.025 54.840 0.033 0.000 0.755 281 L CB -0.652 41.458 42.059 0.085 0.000 0.904 281 L HN 0.302 nan 8.230 nan 0.000 0.435 282 G N -0.302 108.488 108.800 -0.016 0.000 2.443 282 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.219 282 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.219 282 G C 1.379 176.291 174.900 0.020 0.000 1.131 282 G CA 0.349 45.439 45.100 -0.016 0.000 0.775 282 G HN 0.304 nan 8.290 nan 0.000 0.547 283 N N 0.823 119.526 118.700 0.006 0.000 2.120 283 N HA -0.059 4.679 4.740 -0.003 0.000 0.188 283 N C 2.199 177.735 175.510 0.044 0.000 1.024 283 N CA 0.818 53.883 53.050 0.025 0.000 0.852 283 N CB -0.230 38.264 38.487 0.011 0.000 1.003 283 N HN 0.351 nan 8.380 nan 0.000 0.424 284 I N 0.869 121.464 120.570 0.041 0.000 2.202 284 I HA -0.207 3.961 4.170 -0.003 0.000 0.242 284 I C 2.048 178.215 176.117 0.082 0.000 1.091 284 I CA 0.847 62.176 61.300 0.049 0.000 1.368 284 I CB -0.192 37.826 38.000 0.030 0.000 1.058 284 I HN 0.024 nan 8.210 nan 0.000 0.410 285 I N 0.284 120.910 120.570 0.094 0.000 2.142 285 I HA -0.345 3.824 4.170 -0.003 0.000 0.240 285 I C 2.722 178.929 176.117 0.149 0.000 1.078 285 I CA 1.568 62.945 61.300 0.128 0.000 1.343 285 I CB -0.398 37.689 38.000 0.145 0.000 1.046 285 I HN 0.317 nan 8.210 nan 0.000 0.405 286 Q N 1.288 121.165 119.800 0.129 0.000 2.124 286 Q HA -0.273 4.066 4.340 -0.003 0.000 0.202 286 Q C 2.245 178.313 176.000 0.114 0.000 0.977 286 Q CA 1.658 57.536 55.803 0.125 0.000 0.850 286 Q CB -0.016 28.789 28.738 0.112 0.000 0.901 286 Q HN 0.341 nan 8.270 nan 0.000 0.429 287 K N -0.707 119.758 120.400 0.108 0.000 2.032 287 K HA -0.285 4.033 4.320 -0.003 0.000 0.209 287 K C 2.005 178.685 176.600 0.135 0.000 1.048 287 K CA 1.943 58.291 56.287 0.101 0.000 0.927 287 K CB -0.270 32.282 32.500 0.086 0.000 0.712 287 K HN 0.326 nan 8.250 nan 0.000 0.441 288 H N -0.236 118.869 119.070 0.058 0.000 2.363 288 H HA 0.093 4.647 4.556 -0.003 0.000 0.301 288 H C 1.672 177.059 175.328 0.098 0.000 1.074 288 H CA 1.669 57.757 56.048 0.066 0.000 1.354 288 H CB -0.151 29.648 29.762 0.061 0.000 1.397 288 H HN 0.354 nan 8.280 nan 0.000 0.516 289 A N 0.259 123.157 122.820 0.129 0.000 1.883 289 A HA -0.268 4.050 4.320 -0.003 0.000 0.217 289 A C 2.333 179.955 177.584 0.064 0.000 1.186 289 A CA 2.006 54.126 52.037 0.138 0.000 0.624 289 A CB -0.788 18.330 19.000 0.196 0.000 0.822 289 A HN 0.637 nan 8.150 nan 0.000 0.444 290 Q N -0.836 118.993 119.800 0.050 0.000 2.172 290 Q HA 0.009 4.348 4.340 -0.003 0.000 0.200 290 Q C 2.051 178.019 176.000 -0.053 0.000 0.964 290 Q CA 1.261 57.074 55.803 0.016 0.000 0.855 290 Q CB -0.347 28.416 28.738 0.042 0.000 0.918 290 Q HN 0.604 nan 8.270 nan 0.000 0.444 291 A N 0.703 123.486 122.820 -0.061 0.000 2.070 291 A HA -0.141 4.177 4.320 -0.003 0.000 0.220 291 A C 1.505 178.986 177.584 -0.172 0.000 1.159 291 A CA 1.388 53.370 52.037 -0.091 0.000 0.656 291 A CB -0.273 18.689 19.000 -0.063 0.000 0.800 291 A HN 0.421 nan 8.150 nan 0.000 0.453 292 N N -1.130 117.414 118.700 -0.261 0.000 2.230 292 N HA 0.183 4.921 4.740 -0.003 0.000 0.202 292 N C 0.888 175.951 175.510 -0.746 0.000 1.119 292 N CA 0.829 53.633 53.050 -0.411 0.000 0.851 292 N CB 0.663 38.952 38.487 -0.329 0.000 0.990 292 N HN 0.580 nan 8.380 nan 0.000 0.497 293 G N 0.734 109.239 108.800 -0.492 0.000 2.137 293 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.237 293 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.237 293 G C -0.294 174.373 174.900 -0.389 0.000 1.002 293 G CA -0.074 44.761 45.100 -0.441 0.000 0.702 293 G HN 0.194 nan 8.290 nan 0.000 0.515 294 F N 0.562 120.522 119.950 0.017 0.000 2.594 294 F HA 0.843 5.368 4.527 -0.003 0.000 0.335 294 F C 0.733 176.573 175.800 0.066 0.000 1.058 294 F CA -1.208 56.815 58.000 0.039 0.000 0.981 294 F CB 1.818 40.836 39.000 0.029 0.000 1.289 294 F HN 0.022 nan 8.300 nan 0.000 0.490 295 S N -0.071 115.819 115.700 0.317 0.000 2.664 295 S HA 0.777 5.245 4.470 -0.003 0.000 0.304 295 S C -1.109 173.626 174.600 0.224 0.000 1.099 295 S CA -0.756 57.598 58.200 0.256 0.000 1.003 295 S CB 2.136 65.519 63.200 0.304 0.000 1.092 295 S HN 0.266 nan 8.310 nan 0.000 0.525 296 V N 2.116 122.147 119.914 0.196 0.000 2.409 296 V HA 0.329 4.447 4.120 -0.003 0.000 0.291 296 V C -0.117 176.088 176.094 0.185 0.000 1.020 296 V CA -0.811 61.593 62.300 0.174 0.000 0.848 296 V CB 1.516 33.442 31.823 0.172 0.000 0.990 296 V HN 0.698 nan 8.190 nan 0.000 0.430 297 V N 6.384 126.433 119.914 0.224 0.000 2.694 297 V HA 0.074 4.192 4.120 -0.003 0.000 0.306 297 V C 1.376 177.610 176.094 0.233 0.000 1.054 297 V CA 0.586 63.048 62.300 0.270 0.000 1.161 297 V CB 0.517 32.493 31.823 0.256 0.000 0.916 297 V HN 0.872 nan 8.190 nan 0.000 0.490 298 R N 1.877 122.450 120.500 0.122 0.000 2.307 298 R HA 0.100 4.438 4.340 -0.003 0.000 0.200 298 R C 1.774 178.115 176.300 0.069 0.000 0.893 298 R CA 0.344 56.404 56.100 -0.067 0.000 1.042 298 R CB 0.181 30.035 30.300 -0.744 0.000 1.059 298 R HN 0.659 nan 8.270 nan 0.000 0.530 299 S N -0.058 115.681 115.700 0.064 0.000 2.593 299 S HA 0.129 4.597 4.470 -0.003 0.000 0.217 299 S C -0.557 173.755 174.600 -0.479 0.000 0.966 299 S CA 0.511 58.596 58.200 -0.193 0.000 0.914 299 S CB 0.107 63.141 63.200 -0.277 0.000 0.776 299 S HN 0.151 nan 8.310 nan 0.000 0.523 300 Y N -0.861 119.500 120.300 0.102 0.000 2.545 300 Y HA 0.589 5.137 4.550 -0.003 0.000 0.348 300 Y C -0.007 175.974 175.900 0.135 0.000 1.002 300 Y CA -1.229 56.919 58.100 0.080 0.000 1.039 300 Y CB 1.307 39.787 38.460 0.035 0.000 1.271 300 Y HN -0.070 nan 8.280 nan 0.000 0.467 301 C N 0.250 119.703 119.300 0.255 0.000 3.241 301 C HA 0.766 5.224 4.460 -0.003 0.000 0.312 301 C C 0.658 175.771 174.990 0.205 0.000 1.350 301 C CA -1.108 57.961 59.018 0.084 0.000 1.415 301 C CB 1.650 29.371 27.740 -0.033 0.000 1.770 301 C HN 1.098 nan 8.230 nan 0.000 0.466 302 G N -0.115 108.723 108.800 0.063 0.000 2.667 302 G HA2 0.537 4.495 3.960 -0.003 0.000 0.250 302 G HA3 0.537 4.495 3.960 -0.003 0.000 0.250 302 G C -0.844 174.156 174.900 0.166 0.000 1.212 302 G CA 0.168 45.380 45.100 0.187 0.000 0.874 302 G HN 1.086 nan 8.290 nan 0.000 0.561 303 H N -2.852 116.306 119.070 0.146 0.000 3.046 303 H HA 0.590 5.145 4.556 -0.003 0.000 0.363 303 H C 0.249 175.670 175.328 0.155 0.000 1.203 303 H CA -0.702 55.407 56.048 0.102 0.000 1.169 303 H CB 0.630 30.456 29.762 0.106 0.000 1.851 303 H HN 0.775 nan 8.280 nan 0.000 0.546 304 G N 1.089 109.972 108.800 0.138 0.000 2.484 304 G HA2 0.357 4.315 3.960 -0.003 0.000 0.235 304 G HA3 0.357 4.315 3.960 -0.003 0.000 0.235 304 G C -0.553 174.438 174.900 0.151 0.000 1.282 304 G CA -0.079 45.094 45.100 0.123 0.000 0.857 304 G HN 0.881 nan 8.290 nan 0.000 0.571 305 I N 1.408 122.026 120.570 0.081 0.000 2.743 305 I HA 0.550 4.718 4.170 -0.003 0.000 0.292 305 I C -0.142 176.024 176.117 0.082 0.000 1.343 305 I CA -0.776 60.578 61.300 0.090 0.000 1.038 305 I CB 1.597 39.751 38.000 0.256 0.000 1.311 305 I HN 1.009 nan 8.210 nan 0.000 0.426 306 H N 4.547 123.811 119.070 0.323 0.000 5.343 306 H HA 0.290 4.844 4.556 -0.003 0.000 0.103 306 H C -0.116 175.453 175.328 0.401 0.000 1.318 306 H CA -0.250 56.020 56.048 0.371 0.000 0.237 306 H CB -0.269 29.681 29.762 0.315 0.000 1.687 306 H HN 0.222 nan 8.280 nan 0.000 0.139 307 K N 1.023 121.744 120.400 0.536 0.000 2.283 307 K HA 0.167 4.485 4.320 -0.003 0.000 0.202 307 K C 0.019 176.844 176.600 0.375 0.000 1.048 307 K CA 0.870 57.337 56.287 0.299 0.000 0.948 307 K CB 0.058 32.671 32.500 0.189 0.000 0.742 307 K HN 0.153 nan 8.250 nan 0.000 0.458 308 L N 0.026 121.402 121.223 0.255 0.000 2.331 308 L HA 0.196 4.534 4.340 -0.003 0.000 0.275 308 L C 0.814 177.733 176.870 0.082 0.000 1.022 308 L CA -0.722 54.214 54.840 0.161 0.000 0.812 308 L CB 0.727 42.786 42.059 0.000 0.000 1.257 308 L HN -0.120 nan 8.230 nan 0.000 0.435 309 F N 1.665 121.422 119.950 -0.322 0.000 2.113 309 F HA -0.047 4.478 4.527 -0.004 0.000 0.297 309 F C 1.032 176.745 175.800 -0.145 0.000 1.103 309 F CA 0.752 58.448 58.000 -0.507 0.000 1.248 309 F CB -0.182 38.383 39.000 -0.726 0.000 0.999 309 F HN 0.639 nan 8.300 nan 0.000 0.475 310 H N -2.659 116.384 119.070 -0.046 0.000 2.679 310 H HA 0.599 5.153 4.556 -0.003 0.000 0.360 310 H C -0.553 174.761 175.328 -0.024 0.000 1.105 310 H CA -0.472 55.530 56.048 -0.077 0.000 1.196 310 H CB 1.983 31.531 29.762 -0.357 0.000 1.636 310 H HN -0.011 nan 8.280 nan 0.000 0.531 311 T N 0.995 115.532 114.554 -0.027 0.000 2.648 311 T HA 0.631 4.979 4.350 -0.003 0.000 0.304 311 T C -0.877 173.814 174.700 -0.015 0.000 1.312 311 T CA -0.172 61.877 62.100 -0.085 0.000 1.023 311 T CB 0.478 69.274 68.868 -0.121 0.000 1.612 311 T HN 1.114 nan 8.240 nan 0.000 0.487 312 A N 2.710 125.507 122.820 -0.039 0.000 2.462 312 A HA 0.601 4.919 4.320 -0.003 0.000 0.243 312 A C -2.322 175.177 177.584 -0.141 0.000 1.076 312 A CA -0.735 51.246 52.037 -0.094 0.000 0.773 312 A CB -0.386 18.555 19.000 -0.098 0.000 1.010 312 A HN 0.597 nan 8.150 nan 0.000 0.493 313 P HA 0.222 nan 4.420 nan 0.000 0.282 313 P C -0.964 176.181 177.300 -0.258 0.000 1.259 313 P CA -0.815 62.031 63.100 -0.424 0.000 0.826 313 P CB 0.804 31.881 31.700 -1.037 0.000 1.064 314 N N 0.278 118.855 118.700 -0.205 0.000 2.488 314 N HA 0.243 4.981 4.740 -0.003 0.000 0.274 314 N C -0.664 174.727 175.510 -0.198 0.000 1.111 314 N CA -0.162 52.810 53.050 -0.131 0.000 0.974 314 N CB 0.449 38.879 38.487 -0.094 0.000 1.089 314 N HN 0.096 nan 8.380 nan 0.000 0.465 315 V N 4.509 124.323 119.914 -0.166 0.000 2.320 315 V HA 0.298 4.416 4.120 -0.003 0.000 0.268 315 V C -2.200 173.672 176.094 -0.369 0.000 1.021 315 V CA -1.681 60.500 62.300 -0.199 0.000 0.813 315 V CB 1.131 32.913 31.823 -0.069 0.000 1.054 315 V HN 0.502 nan 8.190 nan 0.000 0.444 316 P HA 0.206 nan 4.420 nan 0.000 0.269 316 P C 0.022 176.974 177.300 -0.581 0.000 1.215 316 P CA 0.120 62.886 63.100 -0.558 0.000 0.780 316 P CB 0.573 31.814 31.700 -0.765 0.000 0.898 317 H N -0.864 118.110 119.070 -0.160 0.000 2.652 317 H HA 0.165 4.719 4.556 -0.003 0.000 0.274 317 H C 0.100 175.429 175.328 0.002 0.000 1.021 317 H CA -0.154 55.875 56.048 -0.032 0.000 1.187 317 H CB -0.299 29.506 29.762 0.072 0.000 1.505 317 H HN 0.450 nan 8.280 nan 0.000 0.530 318 Y N -0.671 119.655 120.300 0.044 0.000 2.534 318 Y HA 0.775 5.323 4.550 -0.003 0.000 0.329 318 Y C 0.105 175.992 175.900 -0.022 0.000 1.154 318 Y CA -2.146 55.947 58.100 -0.011 0.000 1.192 318 Y CB 0.708 39.107 38.460 -0.102 0.000 1.275 318 Y HN -0.056 nan 8.280 nan 0.000 0.491 319 A N 1.545 124.465 122.820 0.166 0.000 2.351 319 A HA 0.384 4.703 4.320 -0.003 0.000 0.257 319 A C 0.300 177.945 177.584 0.101 0.000 1.087 319 A CA -0.561 51.524 52.037 0.079 0.000 0.798 319 A CB -0.221 18.821 19.000 0.070 0.000 1.033 319 A HN 0.944 nan 8.150 nan 0.000 0.488 320 K N -0.510 119.911 120.400 0.035 0.000 3.096 320 K HA -0.233 4.086 4.320 -0.003 0.000 0.266 320 K C -0.142 176.485 176.600 0.045 0.000 1.043 320 K CA 1.021 57.328 56.287 0.033 0.000 0.758 320 K CB -1.714 30.812 32.500 0.044 0.000 1.260 320 K HN 1.033 nan 8.250 nan 0.000 0.481 321 N N 0.005 118.682 118.700 -0.037 0.000 2.413 321 N HA 0.271 5.009 4.740 -0.003 0.000 0.266 321 N C -0.144 175.331 175.510 -0.058 0.000 1.238 321 N CA -0.768 52.235 53.050 -0.079 0.000 0.972 321 N CB 0.620 38.831 38.487 -0.460 0.000 1.210 321 N HN -0.017 nan 8.380 nan 0.000 0.547 322 K N -0.412 119.960 120.400 -0.046 0.000 2.699 322 K HA 0.439 4.757 4.320 -0.003 0.000 0.210 322 K C -0.442 176.132 176.600 -0.044 0.000 1.076 322 K CA -0.476 55.794 56.287 -0.028 0.000 1.109 322 K CB 0.583 33.080 32.500 -0.005 0.000 0.862 322 K HN 0.608 nan 8.250 nan 0.000 0.470 323 A N 0.642 123.417 122.820 -0.074 0.000 2.483 323 A HA 0.251 4.569 4.320 -0.003 0.000 0.238 323 A C 0.128 177.692 177.584 -0.033 0.000 1.070 323 A CA -0.268 51.726 52.037 -0.071 0.000 0.770 323 A CB 0.313 19.260 19.000 -0.089 0.000 1.008 323 A HN 0.125 nan 8.150 nan 0.000 0.497 324 V N 1.946 121.836 119.914 -0.040 0.000 2.481 324 V HA 0.710 4.828 4.120 -0.003 0.000 0.286 324 V C 0.810 176.915 176.094 0.019 0.000 1.042 324 V CA 0.885 63.176 62.300 -0.015 0.000 0.928 324 V CB 0.386 32.191 31.823 -0.030 0.000 0.986 324 V HN 1.989 nan 8.190 nan 0.000 0.462 325 G N 3.318 112.167 108.800 0.082 0.000 2.459 325 G HA2 0.156 4.114 3.960 -0.003 0.000 0.685 325 G HA3 0.156 4.114 3.960 -0.003 0.000 0.685 325 G C -1.505 173.548 174.900 0.256 0.000 1.303 325 G CA -0.508 44.699 45.100 0.178 0.000 0.907 325 G HN 0.823 nan 8.290 nan 0.000 0.632 326 V N 1.855 121.903 119.914 0.224 0.000 2.588 326 V HA 0.630 4.748 4.120 -0.003 0.000 0.304 326 V C 0.820 176.948 176.094 0.058 0.000 1.042 326 V CA -0.722 61.604 62.300 0.043 0.000 0.877 326 V CB 1.870 33.704 31.823 0.018 0.000 0.996 326 V HN 0.847 nan 8.190 nan 0.000 0.425 327 M N 4.311 123.740 119.600 -0.284 0.000 2.239 327 M HA 0.335 4.813 4.480 -0.003 0.000 0.348 327 M C -0.158 176.031 176.300 -0.186 0.000 1.239 327 M CA 0.716 55.882 55.300 -0.222 0.000 1.114 327 M CB 0.263 32.652 32.600 -0.352 0.000 1.641 327 M HN 0.550 nan 8.290 nan 0.000 0.453 328 K N 1.072 121.201 120.400 -0.452 0.000 2.477 328 K HA 0.373 4.691 4.320 -0.003 0.000 0.255 328 K C -0.800 175.578 176.600 -0.370 0.000 0.952 328 K CA -0.810 55.206 56.287 -0.452 0.000 0.826 328 K CB 2.218 34.411 32.500 -0.511 0.000 1.331 328 K HN 0.590 nan 8.250 nan 0.000 0.437 329 S N 0.119 115.713 115.700 -0.176 0.000 2.552 329 S HA 0.268 4.736 4.470 -0.003 0.000 0.289 329 S C 1.110 175.671 174.600 -0.065 0.000 1.304 329 S CA 1.711 59.862 58.200 -0.081 0.000 1.063 329 S CB -0.180 62.989 63.200 -0.052 0.000 0.848 329 S HN 0.866 nan 8.310 nan 0.000 0.499 330 G N 3.409 112.222 108.800 0.021 0.000 2.213 330 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.226 330 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.226 330 G C -0.009 175.026 174.900 0.224 0.000 0.992 330 G CA 0.145 45.294 45.100 0.082 0.000 0.632 330 G HN 0.852 nan 8.290 nan 0.000 0.511 331 H N -0.090 119.077 119.070 0.161 0.000 2.732 331 H HA 0.469 5.023 4.556 -0.003 0.000 0.351 331 H C -0.326 175.196 175.328 0.323 0.000 1.090 331 H CA -0.112 56.092 56.048 0.260 0.000 1.431 331 H CB 1.645 31.619 29.762 0.354 0.000 1.447 331 H HN 0.112 nan 8.280 nan 0.000 0.582 332 V N 5.181 125.370 119.914 0.458 0.000 2.588 332 V HA 0.374 4.492 4.120 -0.003 0.000 0.304 332 V C -0.667 175.680 176.094 0.421 0.000 1.042 332 V CA -0.618 61.892 62.300 0.350 0.000 0.877 332 V CB 0.988 32.967 31.823 0.260 0.000 0.996 332 V HN 0.696 nan 8.190 nan 0.000 0.425 333 F N 1.194 121.218 119.950 0.123 0.000 2.773 333 F HA 0.805 5.330 4.527 -0.003 0.000 0.314 333 F C -0.349 175.451 175.800 0.000 0.000 1.160 333 F CA -0.815 57.207 58.000 0.038 0.000 0.920 333 F CB 1.614 40.641 39.000 0.045 0.000 1.323 333 F HN 0.480 nan 8.300 nan 0.000 0.457 334 T N -0.096 114.430 114.554 -0.048 0.000 2.943 334 T HA 0.816 5.165 4.350 -0.003 0.000 0.284 334 T C -0.762 174.016 174.700 0.130 0.000 1.015 334 T CA -0.622 61.410 62.100 -0.112 0.000 1.042 334 T CB 1.554 70.256 68.868 -0.277 0.000 1.055 334 T HN 0.708 nan 8.240 nan 0.000 0.500 335 I N 2.172 122.817 120.570 0.124 0.000 2.466 335 I HA 0.398 4.566 4.170 -0.003 0.000 0.289 335 I C -0.111 176.124 176.117 0.198 0.000 1.026 335 I CA -0.690 60.774 61.300 0.273 0.000 1.078 335 I CB 1.926 40.070 38.000 0.240 0.000 1.249 335 I HN 0.959 nan 8.210 nan 0.000 0.429 336 E N 6.173 126.518 120.200 0.241 0.000 3.990 336 E HA 0.271 4.619 4.350 -0.003 0.000 0.246 336 E C -2.916 173.410 176.600 -0.458 0.000 1.179 336 E CA -1.539 54.844 56.400 -0.028 0.000 1.287 336 E CB 0.727 30.484 29.700 0.096 0.000 1.241 336 E HN 0.194 nan 8.360 nan 0.000 0.406 337 P HA 0.024 nan 4.420 nan 0.000 0.268 337 P C -0.483 176.644 177.300 -0.288 0.000 1.204 337 P CA 0.158 62.816 63.100 -0.737 0.000 0.768 337 P CB 0.751 32.258 31.700 -0.322 0.000 0.842 338 M N 4.232 123.724 119.600 -0.181 0.000 2.072 338 M HA 0.387 4.865 4.480 -0.003 0.000 0.331 338 M C -0.268 176.024 176.300 -0.014 0.000 1.004 338 M CA -0.495 54.756 55.300 -0.082 0.000 0.952 338 M CB 1.228 33.799 32.600 -0.047 0.000 1.511 338 M HN 0.128 nan 8.290 nan 0.000 0.422 339 I N 2.228 122.773 120.570 -0.041 0.000 2.530 339 I HA 0.509 4.677 4.170 -0.003 0.000 0.297 339 I C -0.558 175.513 176.117 -0.077 0.000 1.011 339 I CA -0.711 60.575 61.300 -0.023 0.000 1.107 339 I CB 1.736 39.705 38.000 -0.051 0.000 1.285 339 I HN 0.700 nan 8.210 nan 0.000 0.436 340 C N 4.038 123.334 119.300 -0.007 0.000 2.634 340 C HA 0.333 4.791 4.460 -0.003 0.000 0.313 340 C C 1.794 176.816 174.990 0.054 0.000 1.198 340 C CA -0.616 58.402 59.018 -0.000 0.000 1.605 340 C CB 1.928 29.716 27.740 0.081 0.000 2.196 340 C HN 0.851 nan 8.230 nan 0.000 0.486 341 E N 0.835 121.055 120.200 0.034 0.000 2.106 341 E HA -0.046 4.302 4.350 -0.003 0.000 0.192 341 E C 1.448 178.187 176.600 0.232 0.000 0.984 341 E CA 1.429 57.954 56.400 0.207 0.000 0.806 341 E CB 0.191 29.961 29.700 0.117 0.000 0.750 341 E HN 0.899 nan 8.360 nan 0.000 0.458 342 G N 0.036 108.918 108.800 0.136 0.000 3.392 342 G HA2 0.406 4.364 3.960 -0.003 0.000 0.188 342 G HA3 0.406 4.364 3.960 -0.003 0.000 0.188 342 G C 0.262 175.225 174.900 0.104 0.000 1.485 342 G CA 0.006 45.166 45.100 0.102 0.000 0.943 342 G HN 0.279 nan 8.290 nan 0.000 0.627 343 G N -1.152 107.674 108.800 0.043 0.000 2.580 343 G HA2 0.376 4.334 3.960 -0.003 0.000 0.278 343 G HA3 0.376 4.334 3.960 -0.003 0.000 0.278 343 G C 0.701 175.627 174.900 0.042 0.000 1.212 343 G CA 0.063 45.166 45.100 0.006 0.000 0.939 343 G HN 0.681 nan 8.290 nan 0.000 0.513 344 W N -0.891 120.429 121.300 0.033 0.000 3.197 344 W HA 0.228 4.886 4.660 -0.003 0.000 0.274 344 W C -0.221 176.314 176.519 0.026 0.000 1.297 344 W CA -0.510 56.853 57.345 0.032 0.000 1.662 344 W CB -0.248 29.222 29.460 0.018 0.000 1.106 344 W HN 0.258 nan 8.180 nan 0.000 0.663 345 Q N 3.120 122.606 119.800 -0.523 0.000 2.337 345 Q HA 0.044 4.382 4.340 -0.003 0.000 0.270 345 Q C 0.187 176.121 176.000 -0.110 0.000 1.002 345 Q CA 0.839 56.329 55.803 -0.522 0.000 0.888 345 Q CB 0.796 29.137 28.738 -0.661 0.000 1.222 345 Q HN 0.150 nan 8.270 nan 0.000 0.400 346 D N 0.954 121.360 120.400 0.010 0.000 2.350 346 D HA 0.445 5.083 4.640 -0.003 0.000 0.238 346 D C -0.575 175.770 176.300 0.076 0.000 0.989 346 D CA -0.733 53.319 54.000 0.086 0.000 0.921 346 D CB 1.869 42.786 40.800 0.195 0.000 1.297 346 D HN 0.660 nan 8.370 nan 0.000 0.490 347 E N -0.564 119.701 120.200 0.109 0.000 2.449 347 E HA 0.523 4.872 4.350 -0.003 0.000 0.278 347 E C -1.330 175.362 176.600 0.155 0.000 0.992 347 E CA -0.929 55.548 56.400 0.129 0.000 0.807 347 E CB 1.612 31.403 29.700 0.152 0.000 1.350 347 E HN 0.313 nan 8.360 nan 0.000 0.462 348 T N 0.786 115.430 114.554 0.150 0.000 2.823 348 T HA 0.294 4.642 4.350 -0.003 0.000 0.279 348 T C -0.763 174.023 174.700 0.143 0.000 0.998 348 T CA -0.664 61.511 62.100 0.125 0.000 0.994 348 T CB 0.405 69.322 68.868 0.081 0.000 0.960 348 T HN 0.295 nan 8.240 nan 0.000 0.448 349 W N 2.577 123.807 121.300 -0.115 0.000 2.079 349 W HA 0.254 4.912 4.660 -0.004 0.000 0.354 349 W C -1.674 174.632 176.519 -0.355 0.000 1.302 349 W CA -1.860 55.248 57.345 -0.395 0.000 1.281 349 W CB -0.685 28.695 29.460 -0.135 0.000 1.165 349 W HN 0.541 nan 8.180 nan 0.000 0.603 350 P HA -0.189 nan 4.420 nan 0.000 0.223 350 P C 0.906 178.214 177.300 0.014 0.000 1.144 350 P CA 1.863 64.867 63.100 -0.159 0.000 0.783 350 P CB 0.083 31.662 31.700 -0.202 0.000 0.771 351 D N -1.662 118.831 120.400 0.154 0.000 2.348 351 D HA -0.015 4.623 4.640 -0.003 0.000 0.216 351 D C 1.558 177.955 176.300 0.162 0.000 0.970 351 D CA 1.073 55.204 54.000 0.219 0.000 0.889 351 D CB -1.086 39.946 40.800 0.387 0.000 0.912 351 D HN 0.211 nan 8.370 nan 0.000 0.524 352 G N -1.078 107.757 108.800 0.059 0.000 2.176 352 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.253 352 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.253 352 G C 0.640 175.359 174.900 -0.301 0.000 0.979 352 G CA 0.329 45.340 45.100 -0.150 0.000 0.641 352 G HN 0.416 nan 8.290 nan 0.000 0.530 353 W N -0.189 121.206 121.300 0.158 0.000 3.772 353 W HA 0.330 4.987 4.660 -0.005 0.000 0.224 353 W C 1.158 177.764 176.519 0.146 0.000 1.009 353 W CA 0.585 58.046 57.345 0.194 0.000 1.889 353 W CB 0.020 29.660 29.460 0.298 0.000 0.909 353 W HN 0.122 nan 8.180 nan 0.000 0.794 354 T N 2.595 117.333 114.554 0.307 0.000 2.793 354 T HA 0.379 4.727 4.350 -0.003 0.000 0.289 354 T C 0.062 174.661 174.700 -0.168 0.000 0.956 354 T CA 0.042 62.114 62.100 -0.047 0.000 1.177 354 T CB 0.284 68.885 68.868 -0.444 0.000 0.897 354 T HN 0.092 nan 8.240 nan 0.000 0.533 355 A N 3.954 126.692 122.820 -0.136 0.000 2.274 355 A HA 0.687 5.005 4.320 -0.003 0.000 0.309 355 A C 0.247 177.729 177.584 -0.170 0.000 1.226 355 A CA -0.726 51.260 52.037 -0.085 0.000 0.853 355 A CB 0.381 19.328 19.000 -0.089 0.000 1.146 355 A HN 0.866 nan 8.150 nan 0.000 0.518 356 V N 0.461 120.325 119.914 -0.085 0.000 2.914 356 V HA 0.841 4.960 4.120 -0.003 0.000 0.314 356 V C 0.213 176.331 176.094 0.041 0.000 1.084 356 V CA -0.289 61.983 62.300 -0.047 0.000 0.963 356 V CB 1.172 33.005 31.823 0.017 0.000 1.025 356 V HN 1.133 nan 8.190 nan 0.000 0.432 357 T N 0.438 115.014 114.554 0.037 0.000 2.928 357 T HA 0.262 4.610 4.350 -0.003 0.000 0.305 357 T C 0.969 175.700 174.700 0.053 0.000 1.035 357 T CA -0.015 62.109 62.100 0.041 0.000 1.145 357 T CB 0.492 69.378 68.868 0.031 0.000 0.963 357 T HN 0.808 nan 8.240 nan 0.000 0.545 358 R N 1.533 122.041 120.500 0.013 0.000 2.148 358 R HA -0.049 4.289 4.340 -0.003 0.000 0.227 358 R C 1.493 177.794 176.300 0.003 0.000 1.103 358 R CA 1.486 57.589 56.100 0.005 0.000 0.983 358 R CB -0.195 30.072 30.300 -0.055 0.000 0.874 358 R HN 0.860 nan 8.270 nan 0.000 0.451 359 D N -1.170 119.227 120.400 -0.005 0.000 2.339 359 D HA 0.041 4.679 4.640 -0.003 0.000 0.217 359 D C 1.159 177.476 176.300 0.030 0.000 1.050 359 D CA 0.735 54.735 54.000 0.001 0.000 0.856 359 D CB 0.172 40.964 40.800 -0.012 0.000 0.922 359 D HN 0.214 nan 8.370 nan 0.000 0.518 360 G N 0.162 108.994 108.800 0.053 0.000 2.184 360 G HA2 -0.336 3.622 3.960 -0.003 0.000 0.264 360 G HA3 -0.336 3.622 3.960 -0.003 0.000 0.264 360 G C 0.294 175.228 174.900 0.056 0.000 0.975 360 G CA 0.474 45.618 45.100 0.073 0.000 0.642 360 G HN 0.484 nan 8.290 nan 0.000 0.536 361 K N -0.075 120.350 120.400 0.042 0.000 2.102 361 K HA 0.539 4.857 4.320 -0.003 0.000 0.244 361 K C 0.959 177.574 176.600 0.024 0.000 1.021 361 K CA -0.731 55.579 56.287 0.038 0.000 0.913 361 K CB 0.768 33.294 32.500 0.045 0.000 1.062 361 K HN 0.225 nan 8.250 nan 0.000 0.485 362 R N 0.262 120.769 120.500 0.011 0.000 2.615 362 R HA 0.189 4.528 4.340 -0.003 0.000 0.270 362 R C -0.079 176.190 176.300 -0.051 0.000 1.081 362 R CA -0.149 55.940 56.100 -0.018 0.000 1.154 362 R CB 1.233 31.519 30.300 -0.023 0.000 1.063 362 R HN 0.424 nan 8.270 nan 0.000 0.519 363 S N -0.311 115.344 115.700 -0.075 0.000 2.570 363 S HA 0.783 5.251 4.470 -0.003 0.000 0.286 363 S C -1.543 172.969 174.600 -0.146 0.000 1.099 363 S CA -0.529 57.608 58.200 -0.105 0.000 0.913 363 S CB 1.778 64.931 63.200 -0.079 0.000 1.085 363 S HN 0.682 nan 8.310 nan 0.000 0.480 364 A N 2.368 125.083 122.820 -0.176 0.000 2.469 364 A HA 0.875 5.194 4.320 -0.003 0.000 0.299 364 A C -1.073 176.382 177.584 -0.215 0.000 1.098 364 A CA -0.615 51.290 52.037 -0.220 0.000 0.737 364 A CB 1.913 20.788 19.000 -0.209 0.000 1.312 364 A HN 0.780 nan 8.150 nan 0.000 0.414 365 Q N 0.032 119.629 119.800 -0.338 0.000 2.377 365 Q HA 0.711 5.049 4.340 -0.003 0.000 0.279 365 Q C -2.216 173.471 176.000 -0.521 0.000 1.049 365 Q CA -0.438 55.188 55.803 -0.295 0.000 0.825 365 Q CB 1.813 30.384 28.738 -0.277 0.000 1.401 365 Q HN 0.654 nan 8.270 nan 0.000 0.404 366 F N 0.552 120.408 119.950 -0.156 0.000 2.599 366 F HA 0.535 5.060 4.527 -0.003 0.000 0.311 366 F C -0.544 175.167 175.800 -0.148 0.000 1.076 366 F CA -0.588 57.328 58.000 -0.141 0.000 0.937 366 F CB 2.475 41.450 39.000 -0.041 0.000 1.282 366 F HN 0.542 nan 8.300 nan 0.000 0.460 367 E N 1.296 121.487 120.200 -0.014 0.000 2.321 367 E HA 0.373 4.721 4.350 -0.003 0.000 0.278 367 E C -1.920 174.589 176.600 -0.153 0.000 0.902 367 E CA -0.663 55.713 56.400 -0.041 0.000 0.758 367 E CB 1.539 31.234 29.700 -0.008 0.000 1.213 367 E HN 0.619 nan 8.360 nan 0.000 0.426 368 H N 1.188 120.287 119.070 0.048 0.000 2.797 368 H HA 0.375 4.929 4.556 -0.003 0.000 0.372 368 H C -0.808 174.494 175.328 -0.044 0.000 1.168 368 H CA -0.597 55.459 56.048 0.014 0.000 1.163 368 H CB 2.320 32.078 29.762 -0.006 0.000 1.778 368 H HN 0.407 nan 8.280 nan 0.000 0.551 369 T N 3.150 117.766 114.554 0.104 0.000 2.771 369 T HA 0.401 4.750 4.350 -0.003 0.000 0.291 369 T C 0.143 174.786 174.700 -0.096 0.000 0.954 369 T CA -0.536 61.554 62.100 -0.018 0.000 1.045 369 T CB 0.274 69.160 68.868 0.029 0.000 0.917 369 T HN 0.114 nan 8.240 nan 0.000 0.484 370 L N 3.453 124.521 121.223 -0.258 0.000 2.346 370 L HA 0.623 4.961 4.340 -0.003 0.000 0.274 370 L C -0.678 176.061 176.870 -0.217 0.000 1.007 370 L CA -0.846 53.811 54.840 -0.306 0.000 0.818 370 L CB 1.746 43.458 42.059 -0.579 0.000 1.284 370 L HN 0.447 nan 8.230 nan 0.000 0.424 371 L N 3.383 124.550 121.223 -0.093 0.000 2.287 371 L HA 0.580 4.918 4.340 -0.003 0.000 0.287 371 L C -0.595 176.296 176.870 0.035 0.000 1.022 371 L CA -0.328 54.517 54.840 0.007 0.000 0.814 371 L CB 1.574 43.636 42.059 0.005 0.000 1.217 371 L HN 0.305 nan 8.230 nan 0.000 0.420 372 V N 4.487 124.477 119.914 0.128 0.000 2.572 372 V HA 0.366 4.484 4.120 -0.003 0.000 0.291 372 V C 0.896 177.015 176.094 0.042 0.000 1.039 372 V CA 0.215 62.578 62.300 0.105 0.000 1.055 372 V CB 0.663 32.582 31.823 0.161 0.000 0.969 372 V HN 0.980 nan 8.190 nan 0.000 0.482 373 T N 0.202 114.763 114.554 0.013 0.000 2.889 373 T HA 0.321 4.669 4.350 -0.003 0.000 0.278 373 T C 0.659 175.350 174.700 -0.015 0.000 0.995 373 T CA -0.649 61.448 62.100 -0.005 0.000 0.966 373 T CB 1.218 70.079 68.868 -0.012 0.000 1.237 373 T HN 0.470 nan 8.240 nan 0.000 0.591 374 D N 0.794 121.183 120.400 -0.019 0.000 2.218 374 D HA 0.004 4.642 4.640 -0.003 0.000 0.204 374 D C 1.805 178.090 176.300 -0.024 0.000 0.976 374 D CA 1.908 55.894 54.000 -0.024 0.000 0.853 374 D CB -0.268 40.519 40.800 -0.021 0.000 0.939 374 D HN 0.838 nan 8.370 nan 0.000 0.481 375 T N -4.148 110.393 114.554 -0.021 0.000 3.111 375 T HA 0.560 4.908 4.350 -0.003 0.000 0.284 375 T C 0.806 175.493 174.700 -0.021 0.000 0.983 375 T CA 0.131 62.218 62.100 -0.022 0.000 0.900 375 T CB 1.240 70.096 68.868 -0.021 0.000 1.132 375 T HN 0.171 nan 8.240 nan 0.000 0.531 376 G N 0.778 109.568 108.800 -0.018 0.000 2.623 376 G HA2 0.439 4.397 3.960 -0.003 0.000 0.085 376 G HA3 0.439 4.397 3.960 -0.003 0.000 0.085 376 G C -1.283 173.612 174.900 -0.009 0.000 1.116 376 G CA 0.121 45.212 45.100 -0.016 0.000 1.200 376 G HN 1.129 nan 8.290 nan 0.000 0.556 377 C N -0.655 118.633 119.300 -0.020 0.000 3.170 377 C HA 0.856 5.314 4.460 -0.003 0.000 0.319 377 C C -0.865 174.094 174.990 -0.051 0.000 1.260 377 C CA -0.657 58.344 59.018 -0.028 0.000 1.374 377 C CB 1.237 28.958 27.740 -0.031 0.000 1.739 377 C HN 0.988 nan 8.230 nan 0.000 0.479 378 E N 1.570 121.736 120.200 -0.056 0.000 2.151 378 E HA 0.585 4.933 4.350 -0.003 0.000 0.275 378 E C -0.843 175.695 176.600 -0.103 0.000 0.936 378 E CA -0.591 55.768 56.400 -0.068 0.000 0.777 378 E CB 0.956 30.626 29.700 -0.050 0.000 1.108 378 E HN 0.706 nan 8.360 nan 0.000 0.401 379 I N 7.139 127.628 120.570 -0.135 0.000 2.256 379 I HA 0.034 4.202 4.170 -0.003 0.000 0.294 379 I C 1.164 177.187 176.117 -0.157 0.000 1.127 379 I CA -0.118 61.055 61.300 -0.211 0.000 1.247 379 I CB 0.400 38.192 38.000 -0.347 0.000 1.460 379 I HN 0.659 nan 8.210 nan 0.000 0.511 380 L N 3.696 124.861 121.223 -0.095 0.000 2.191 380 L HA -0.145 4.194 4.340 -0.003 0.000 0.212 380 L C 2.165 179.031 176.870 -0.007 0.000 1.103 380 L CA 1.400 56.214 54.840 -0.043 0.000 0.769 380 L CB -0.588 41.458 42.059 -0.021 0.000 0.908 380 L HN 0.706 nan 8.230 nan 0.000 0.438 381 T N -2.740 111.831 114.554 0.028 0.000 3.145 381 T HA 0.112 4.461 4.350 -0.003 0.000 0.255 381 T C 0.821 175.624 174.700 0.171 0.000 1.039 381 T CA -0.675 61.510 62.100 0.141 0.000 0.928 381 T CB -0.289 68.734 68.868 0.259 0.000 1.029 381 T HN 0.315 nan 8.240 nan 0.000 0.554 382 R N 1.193 121.685 120.500 -0.014 0.000 2.784 382 R HA 0.258 4.596 4.340 -0.003 0.000 0.266 382 R C -0.465 175.874 176.300 0.065 0.000 1.044 382 R CA -0.654 55.437 56.100 -0.014 0.000 1.151 382 R CB 0.493 30.718 30.300 -0.125 0.000 1.037 382 R HN 0.187 nan 8.270 nan 0.000 0.478 383 R N 1.741 122.286 120.500 0.075 0.000 2.442 383 R HA 0.057 4.396 4.340 -0.003 0.000 0.291 383 R C 0.846 177.150 176.300 0.007 0.000 1.069 383 R CA -0.142 55.981 56.100 0.039 0.000 1.022 383 R CB 0.479 30.782 30.300 0.005 0.000 0.976 383 R HN 0.644 nan 8.270 nan 0.000 0.443 384 L N 1.786 123.013 121.223 0.007 0.000 2.416 384 L HA -0.045 4.293 4.340 -0.003 0.000 0.216 384 L C 1.174 178.038 176.870 -0.009 0.000 1.098 384 L CA 0.694 55.532 54.840 -0.004 0.000 0.840 384 L CB -0.082 41.977 42.059 0.000 0.000 0.981 384 L HN 0.728 nan 8.230 nan 0.000 0.462 385 D N -2.616 117.779 120.400 -0.009 0.000 2.441 385 D HA 0.065 4.704 4.640 -0.003 0.000 0.210 385 D C 0.564 176.850 176.300 -0.024 0.000 1.102 385 D CA 0.155 54.148 54.000 -0.012 0.000 0.840 385 D CB 0.778 41.576 40.800 -0.003 0.000 0.990 385 D HN -0.028 nan 8.370 nan 0.000 0.505 386 S N -1.071 114.607 115.700 -0.037 0.000 2.533 386 S HA 0.568 5.036 4.470 -0.003 0.000 0.271 386 S C 0.226 174.785 174.600 -0.067 0.000 1.143 386 S CA -0.053 58.112 58.200 -0.059 0.000 0.891 386 S CB 1.641 64.790 63.200 -0.084 0.000 1.105 386 S HN 0.105 nan 8.310 nan 0.000 0.468 387 A N 3.596 126.374 122.820 -0.070 0.000 2.015 387 A HA 0.220 4.538 4.320 -0.003 0.000 0.219 387 A C 0.908 178.441 177.584 -0.084 0.000 1.163 387 A CA 0.932 52.931 52.037 -0.064 0.000 0.646 387 A CB -0.052 18.913 19.000 -0.059 0.000 0.806 387 A HN 0.716 nan 8.150 nan 0.000 0.448 388 R N -0.838 119.577 120.500 -0.142 0.000 2.837 388 R HA 0.418 4.757 4.340 -0.003 0.000 0.271 388 R C -2.935 173.186 176.300 -0.299 0.000 0.993 388 R CA -2.320 53.644 56.100 -0.226 0.000 0.931 388 R CB 1.257 31.386 30.300 -0.285 0.000 1.206 388 R HN 0.062 nan 8.270 nan 0.000 0.474 389 P HA -0.048 nan 4.420 nan 0.000 0.271 389 P C 0.128 177.241 177.300 -0.312 0.000 1.233 389 P CA -0.047 62.852 63.100 -0.336 0.000 0.789 389 P CB 0.554 31.962 31.700 -0.487 0.000 0.951 390 H N 1.016 120.105 119.070 0.032 0.000 2.387 390 H HA -0.139 4.415 4.556 -0.003 0.000 0.299 390 H C 1.797 177.155 175.328 0.050 0.000 1.099 390 H CA 1.802 57.914 56.048 0.107 0.000 1.315 390 H CB -0.530 29.450 29.762 0.364 0.000 1.380 390 H HN 0.538 nan 8.280 nan 0.000 0.513 391 F N -0.666 119.293 119.950 0.015 0.000 2.451 391 F HA -0.029 4.497 4.527 -0.003 0.000 0.299 391 F C 1.834 177.589 175.800 -0.075 0.000 1.101 391 F CA 0.575 58.465 58.000 -0.184 0.000 1.436 391 F CB -0.134 38.497 39.000 -0.615 0.000 1.074 391 F HN -0.082 nan 8.300 nan 0.000 0.553 392 M N 0.174 119.301 119.600 -0.788 0.000 2.371 392 M HA 0.238 4.717 4.480 -0.003 0.000 0.246 392 M C 0.228 176.361 176.300 -0.279 0.000 1.103 392 M CA 0.092 55.032 55.300 -0.600 0.000 1.010 392 M CB -0.353 31.698 32.600 -0.916 0.000 1.457 392 M HN 0.050 nan 8.290 nan 0.000 0.486 393 S N 0.000 115.592 115.700 -0.181 0.000 2.498 393 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 393 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 393 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517