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 2g6p_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 0.000 175.701 175.900 -0.332 0.000 1.272 90 Y CA 0.000 57.936 58.100 -0.274 0.000 1.940 90 Y CB 0.000 38.208 38.460 -0.420 0.000 1.050 91 R N 5.788 125.675 120.500 -1.022 0.000 2.215 91 R HA 0.432 4.759 4.340 -0.023 0.000 0.336 91 R C -1.313 174.345 176.300 -1.069 0.000 0.996 91 R CA -0.372 55.274 56.100 -0.758 0.000 0.847 91 R CB 0.370 30.437 30.300 -0.388 0.000 1.127 91 R HN 0.649 nan 8.270 nan 0.000 0.465 92 Y N 1.554 121.502 120.300 -0.586 0.000 2.550 92 Y HA -0.073 4.456 4.550 -0.035 0.000 0.343 92 Y C 1.981 177.808 175.900 -0.123 0.000 1.245 92 Y CA 0.899 58.819 58.100 -0.299 0.000 1.462 92 Y CB 1.245 39.628 38.460 -0.128 0.000 1.340 92 Y HN 0.695 nan 8.280 nan 0.000 0.604 93 T N -1.847 112.857 114.554 0.250 0.000 3.065 93 T HA 0.411 4.747 4.350 -0.023 0.000 0.252 93 T C 0.719 175.508 174.700 0.148 0.000 1.099 93 T CA 0.484 62.676 62.100 0.154 0.000 1.063 93 T CB -0.204 68.763 68.868 0.167 0.000 0.948 93 T HN 0.753 nan 8.240 nan 0.000 0.506 94 G N 0.322 109.243 108.800 0.201 0.000 2.947 94 G HA2 0.461 4.407 3.960 -0.023 0.000 0.293 94 G HA3 0.461 4.407 3.960 -0.023 0.000 0.293 94 G C -0.092 174.875 174.900 0.112 0.000 1.243 94 G CA -0.711 44.471 45.100 0.135 0.000 0.802 94 G HN 0.058 nan 8.290 nan 0.000 0.560 95 K N -0.940 119.507 120.400 0.078 0.000 2.228 95 K HA 0.144 4.450 4.320 -0.023 0.000 0.202 95 K C 0.795 177.410 176.600 0.025 0.000 1.051 95 K CA -0.069 56.242 56.287 0.039 0.000 0.960 95 K CB -0.098 32.422 32.500 0.033 0.000 0.743 95 K HN 0.134 nan 8.250 nan 0.000 0.458 96 L N 1.887 123.167 121.223 0.095 0.000 2.514 96 L HA -0.024 4.303 4.340 -0.023 0.000 0.280 96 L C -0.043 176.826 176.870 -0.001 0.000 1.223 96 L CA 1.029 55.952 54.840 0.138 0.000 0.864 96 L CB 0.232 42.450 42.059 0.266 0.000 1.118 96 L HN 0.075 nan 8.230 nan 0.000 0.494 97 R N 3.980 124.443 120.500 -0.061 0.000 2.707 97 R HA 0.508 4.835 4.340 -0.023 0.000 0.272 97 R C -2.658 173.559 176.300 -0.137 0.000 1.011 97 R CA -1.740 54.043 56.100 -0.528 0.000 0.893 97 R CB 1.536 31.498 30.300 -0.563 0.000 1.233 97 R HN 0.385 nan 8.270 nan 0.000 0.464 98 P HA 0.197 nan 4.420 nan 0.000 0.275 98 P C -0.834 176.329 177.300 -0.228 0.000 1.228 98 P CA -0.229 62.745 63.100 -0.211 0.000 0.786 98 P CB 0.583 31.934 31.700 -0.582 0.000 0.927 99 H N 1.528 120.430 119.070 -0.279 0.000 2.725 99 H HA 0.373 4.916 4.556 -0.021 0.000 0.283 99 H C -0.163 175.187 175.328 0.038 0.000 1.110 99 H CA -0.157 55.804 56.048 -0.144 0.000 1.289 99 H CB -0.273 29.467 29.762 -0.037 0.000 1.400 99 H HN 0.265 nan 8.280 nan 0.000 0.493 100 Y N 2.147 122.482 120.300 0.058 0.000 2.480 100 Y HA 0.398 4.936 4.550 -0.021 0.000 0.323 100 Y C -1.513 174.393 175.900 0.011 0.000 1.267 100 Y CA -2.854 55.266 58.100 0.034 0.000 1.336 100 Y CB -0.063 38.407 38.460 0.017 0.000 1.361 100 Y HN 0.458 nan 8.280 nan 0.000 0.518 101 P HA 0.316 nan 4.420 nan 0.000 0.278 101 P C -0.978 176.367 177.300 0.075 0.000 1.266 101 P CA -0.394 62.761 63.100 0.091 0.000 0.807 101 P CB 1.154 32.860 31.700 0.010 0.000 1.094 102 L N 0.892 122.103 121.223 -0.020 0.000 2.375 102 L HA 0.269 4.596 4.340 -0.023 0.000 0.271 102 L C 1.203 178.045 176.870 -0.048 0.000 1.107 102 L CA -0.917 53.913 54.840 -0.016 0.000 0.806 102 L CB 0.429 42.444 42.059 -0.073 0.000 1.146 102 L HN 0.290 nan 8.230 nan 0.000 0.447 103 M N 1.950 121.517 119.600 -0.055 0.000 2.240 103 M HA 0.184 4.650 4.480 -0.023 0.000 0.317 103 M C -1.991 174.251 176.300 -0.096 0.000 1.087 103 M CA -1.669 53.582 55.300 -0.080 0.000 1.176 103 M CB -0.696 31.833 32.600 -0.117 0.000 1.439 103 M HN 0.222 nan 8.290 nan 0.000 0.452 104 P HA 0.060 nan 4.420 nan 0.000 0.266 104 P C -0.515 176.721 177.300 -0.107 0.000 1.195 104 P CA -0.008 63.040 63.100 -0.086 0.000 0.768 104 P CB 0.006 31.665 31.700 -0.069 0.000 0.838 105 T N 1.577 116.073 114.554 -0.096 0.000 2.934 105 T HA 0.022 4.359 4.350 -0.023 0.000 0.321 105 T C 0.317 174.942 174.700 -0.125 0.000 1.080 105 T CA -0.372 61.663 62.100 -0.109 0.000 1.132 105 T CB 0.144 68.971 68.868 -0.069 0.000 1.039 105 T HN 0.278 nan 8.240 nan 0.000 0.543 106 R N 3.244 123.625 120.500 -0.198 0.000 2.254 106 R HA 0.411 4.738 4.340 -0.023 0.000 0.318 106 R C -2.078 174.156 176.300 -0.111 0.000 1.031 106 R CA -1.706 54.230 56.100 -0.274 0.000 0.905 106 R CB 0.622 30.459 30.300 -0.771 0.000 1.050 106 R HN 0.598 nan 8.270 nan 0.000 0.456 107 P HA 0.198 nan 4.420 nan 0.000 0.282 107 P C -0.777 176.610 177.300 0.145 0.000 1.259 107 P CA -0.504 62.637 63.100 0.068 0.000 0.826 107 P CB 1.318 33.043 31.700 0.042 0.000 1.064 108 V N 3.304 123.270 119.914 0.086 0.000 2.384 108 V HA 0.266 4.373 4.120 -0.023 0.000 0.287 108 V C -2.074 173.981 176.094 -0.065 0.000 1.020 108 V CA -1.851 60.452 62.300 0.005 0.000 0.850 108 V CB 0.898 32.731 31.823 0.018 0.000 0.987 108 V HN 0.558 nan 8.190 nan 0.000 0.436 109 P HA -0.009 nan 4.420 nan 0.000 0.263 109 P C 1.007 178.157 177.300 -0.249 0.000 1.175 109 P CA 0.334 63.290 63.100 -0.241 0.000 0.761 109 P CB 0.484 31.854 31.700 -0.551 0.000 0.794 110 S N 1.776 117.435 115.700 -0.067 0.000 2.469 110 S HA -0.238 4.218 4.470 -0.023 0.000 0.238 110 S C 1.616 176.222 174.600 0.010 0.000 0.998 110 S CA 1.139 59.333 58.200 -0.011 0.000 0.957 110 S CB -1.278 61.948 63.200 0.043 0.000 0.764 110 S HN 0.642 nan 8.310 nan 0.000 0.514 111 Y N 1.313 121.634 120.300 0.035 0.000 2.509 111 Y HA 0.370 4.907 4.550 -0.022 0.000 0.293 111 Y C 0.665 176.584 175.900 0.033 0.000 1.133 111 Y CA -0.966 57.150 58.100 0.027 0.000 1.283 111 Y CB -0.556 37.914 38.460 0.018 0.000 1.001 111 Y HN 0.100 nan 8.280 nan 0.000 0.555 112 I N 3.378 123.802 120.570 -0.244 0.000 2.533 112 I HA -0.005 4.152 4.170 -0.023 0.000 0.284 112 I C 0.571 176.705 176.117 0.027 0.000 1.109 112 I CA -0.227 61.021 61.300 -0.087 0.000 1.412 112 I CB 0.332 38.257 38.000 -0.125 0.000 1.396 112 I HN 0.399 nan 8.210 nan 0.000 0.543 113 Q N 6.662 126.500 119.800 0.064 0.000 2.364 113 Q HA 0.168 4.494 4.340 -0.023 0.000 0.267 113 Q C -0.664 175.388 176.000 0.087 0.000 0.999 113 Q CA -0.085 55.757 55.803 0.065 0.000 0.886 113 Q CB 0.881 29.648 28.738 0.048 0.000 1.243 113 Q HN 0.550 nan 8.270 nan 0.000 0.415 114 R N 3.276 123.746 120.500 -0.051 0.000 2.778 114 R HA 0.562 4.888 4.340 -0.023 0.000 0.277 114 R C -2.230 173.712 176.300 -0.596 0.000 0.977 114 R CA -1.743 54.108 56.100 -0.416 0.000 0.950 114 R CB 1.196 31.231 30.300 -0.442 0.000 1.165 114 R HN 0.525 nan 8.270 nan 0.000 0.474 115 P HA 0.047 nan 4.420 nan 0.000 0.278 115 P C -0.484 176.336 177.300 -0.800 0.000 1.258 115 P CA -0.379 61.980 63.100 -1.235 0.000 0.811 115 P CB 0.750 31.443 31.700 -1.679 0.000 1.063 116 D N 0.980 121.114 120.400 -0.445 0.000 2.149 116 D HA -0.274 4.353 4.640 -0.023 0.000 0.198 116 D C 1.602 177.799 176.300 -0.171 0.000 0.990 116 D CA 1.864 55.736 54.000 -0.213 0.000 0.839 116 D CB -1.616 39.154 40.800 -0.050 0.000 0.948 116 D HN 0.574 nan 8.370 nan 0.000 0.460 117 Y N -0.965 119.288 120.300 -0.079 0.000 2.616 117 Y HA 0.489 5.026 4.550 -0.022 0.000 0.296 117 Y C 2.319 178.209 175.900 -0.017 0.000 1.154 117 Y CA -0.018 58.048 58.100 -0.057 0.000 1.325 117 Y CB -0.834 37.579 38.460 -0.077 0.000 1.007 117 Y HN 0.074 nan 8.280 nan 0.000 0.542 118 A N 0.877 123.468 122.820 -0.381 0.000 1.940 118 A HA -0.166 4.141 4.320 -0.023 0.000 0.219 118 A C 1.531 179.127 177.584 0.020 0.000 1.176 118 A CA 1.979 53.912 52.037 -0.173 0.000 0.631 118 A CB -0.531 18.177 19.000 -0.488 0.000 0.814 118 A HN 0.520 nan 8.150 nan 0.000 0.446 119 D N -1.968 118.427 120.400 -0.008 0.000 2.395 119 D HA 0.066 4.692 4.640 -0.023 0.000 0.213 119 D C 0.090 176.425 176.300 0.058 0.000 1.110 119 D CA -0.160 53.856 54.000 0.026 0.000 0.835 119 D CB -0.186 40.608 40.800 -0.010 0.000 0.965 119 D HN 0.548 nan 8.370 nan 0.000 0.505 120 H N 2.687 121.761 119.070 0.007 0.000 2.764 120 H HA 0.042 4.584 4.556 -0.023 0.000 0.341 120 H C -1.367 173.967 175.328 0.011 0.000 1.072 120 H CA -1.050 55.000 56.048 0.004 0.000 1.444 120 H CB 1.964 31.724 29.762 -0.003 0.000 1.458 120 H HN -0.151 nan 8.280 nan 0.000 0.572 121 P HA -0.128 nan 4.420 nan 0.000 0.218 121 P C 1.193 178.544 177.300 0.086 0.000 1.148 121 P CA 1.090 64.149 63.100 -0.068 0.000 0.822 121 P CB 0.444 32.049 31.700 -0.159 0.000 0.784 122 L N -2.122 119.264 121.223 0.272 0.000 2.640 122 L HA 0.353 4.679 4.340 -0.023 0.000 0.230 122 L C 1.235 178.169 176.870 0.106 0.000 1.123 122 L CA 0.403 55.366 54.840 0.204 0.000 0.900 122 L CB -0.623 41.553 42.059 0.194 0.000 1.146 122 L HN 0.068 nan 8.230 nan 0.000 0.484 123 G N 1.000 109.903 108.800 0.171 0.000 2.176 123 G HA2 -0.299 3.648 3.960 -0.023 0.000 0.252 123 G HA3 -0.299 3.648 3.960 -0.023 0.000 0.252 123 G C 0.162 174.705 174.900 -0.596 0.000 1.024 123 G CA 0.088 45.150 45.100 -0.063 0.000 0.755 123 G HN 0.275 nan 8.290 nan 0.000 0.507 124 M N 0.374 119.525 119.600 -0.750 0.000 2.255 124 M HA 0.476 4.942 4.480 -0.023 0.000 0.336 124 M C 0.808 176.764 176.300 -0.573 0.000 1.135 124 M CA -0.130 54.586 55.300 -0.973 0.000 1.145 124 M CB 1.678 33.797 32.600 -0.802 0.000 1.473 124 M HN 0.175 nan 8.290 nan 0.000 0.462 125 S N 0.848 116.375 115.700 -0.288 0.000 2.461 125 S HA 0.191 4.648 4.470 -0.023 0.000 0.322 125 S C 0.583 175.200 174.600 0.028 0.000 1.063 125 S CA -0.558 57.663 58.200 0.035 0.000 1.120 125 S CB 0.633 63.998 63.200 0.276 0.000 0.968 125 S HN 0.729 nan 8.310 nan 0.000 0.467 126 E N 2.911 123.117 120.200 0.009 0.000 2.049 126 E HA -0.147 4.189 4.350 -0.023 0.000 0.198 126 E C 2.131 178.768 176.600 0.062 0.000 1.007 126 E CA 2.278 58.696 56.400 0.030 0.000 0.809 126 E CB -0.179 29.547 29.700 0.044 0.000 0.749 126 E HN 0.821 nan 8.360 nan 0.000 0.450 127 S N 0.034 115.784 115.700 0.083 0.000 2.400 127 S HA -0.193 4.263 4.470 -0.023 0.000 0.232 127 S C 1.882 176.550 174.600 0.112 0.000 1.025 127 S CA 1.337 59.594 58.200 0.096 0.000 0.993 127 S CB -0.278 62.985 63.200 0.105 0.000 0.808 127 S HN 0.257 nan 8.310 nan 0.000 0.478 128 E N 0.948 121.230 120.200 0.137 0.000 2.158 128 E HA -0.042 4.295 4.350 -0.023 0.000 0.191 128 E C 2.343 179.003 176.600 0.099 0.000 0.982 128 E CA 0.704 57.189 56.400 0.141 0.000 0.823 128 E CB -0.093 29.732 29.700 0.208 0.000 0.766 128 E HN 0.648 nan 8.360 nan 0.000 0.468 129 Q N -0.107 119.744 119.800 0.085 0.000 2.230 129 Q HA -0.030 4.296 4.340 -0.023 0.000 0.202 129 Q C 2.002 178.029 176.000 0.045 0.000 0.963 129 Q CA 0.968 56.805 55.803 0.056 0.000 0.866 129 Q CB 0.071 28.836 28.738 0.045 0.000 0.931 129 Q HN 0.183 nan 8.270 nan 0.000 0.452 130 A N 0.300 123.151 122.820 0.052 0.000 2.070 130 A HA -0.085 4.221 4.320 -0.023 0.000 0.220 130 A C 1.538 179.148 177.584 0.044 0.000 1.159 130 A CA 0.958 53.022 52.037 0.046 0.000 0.656 130 A CB -0.115 18.916 19.000 0.051 0.000 0.800 130 A HN 0.318 nan 8.150 nan 0.000 0.453 131 L N -1.172 120.082 121.223 0.051 0.000 2.959 131 L HA 0.181 4.508 4.340 -0.023 0.000 0.259 131 L C 0.674 177.562 176.870 0.031 0.000 1.185 131 L CA -0.336 54.531 54.840 0.046 0.000 0.998 131 L CB -0.041 42.056 42.059 0.065 0.000 1.337 131 L HN 0.244 nan 8.230 nan 0.000 0.555 132 K N 1.261 121.676 120.400 0.024 0.000 2.489 132 K HA 0.170 4.476 4.320 -0.023 0.000 0.278 132 K C 1.265 177.862 176.600 -0.004 0.000 1.000 132 K CA 1.133 57.423 56.287 0.005 0.000 1.012 132 K CB 0.446 32.945 32.500 -0.003 0.000 0.903 132 K HN 0.222 nan 8.250 nan 0.000 0.485 133 G N 2.533 111.324 108.800 -0.015 0.000 2.205 133 G HA2 -0.256 3.690 3.960 -0.023 0.000 0.261 133 G HA3 -0.256 3.690 3.960 -0.023 0.000 0.261 133 G C 0.166 175.058 174.900 -0.013 0.000 0.980 133 G CA 0.562 45.651 45.100 -0.018 0.000 0.632 133 G HN 0.671 nan 8.290 nan 0.000 0.533 134 T N 0.959 115.510 114.554 -0.005 0.000 2.907 134 T HA 0.505 4.841 4.350 -0.023 0.000 0.298 134 T C 1.340 176.031 174.700 -0.014 0.000 1.017 134 T CA 0.593 62.692 62.100 -0.001 0.000 1.118 134 T CB 1.534 70.409 68.868 0.013 0.000 0.948 134 T HN 0.131 nan 8.240 nan 0.000 0.531 135 S N 1.581 117.271 115.700 -0.017 0.000 2.502 135 S HA 0.076 4.532 4.470 -0.023 0.000 0.215 135 S C 0.914 175.491 174.600 -0.038 0.000 1.009 135 S CA -0.157 58.022 58.200 -0.035 0.000 0.908 135 S CB 0.129 63.313 63.200 -0.027 0.000 0.801 135 S HN 0.704 nan 8.310 nan 0.000 0.505 136 Q N 1.219 121.011 119.800 -0.013 0.000 2.349 136 Q HA 0.203 4.529 4.340 -0.023 0.000 0.287 136 Q C -1.008 174.976 176.000 -0.027 0.000 1.044 136 Q CA 0.595 56.395 55.803 -0.004 0.000 0.918 136 Q CB 0.363 29.112 28.738 0.018 0.000 1.242 136 Q HN 0.334 nan 8.270 nan 0.000 0.405 137 I N 3.998 124.537 120.570 -0.053 0.000 2.389 137 I HA 0.262 4.419 4.170 -0.023 0.000 0.288 137 I C -0.092 175.991 176.117 -0.056 0.000 0.999 137 I CA -0.774 60.440 61.300 -0.143 0.000 1.129 137 I CB 1.502 39.210 38.000 -0.487 0.000 1.288 137 I HN 0.590 nan 8.210 nan 0.000 0.444 138 K N 6.389 126.788 120.400 -0.002 0.000 2.518 138 K HA 0.189 4.495 4.320 -0.023 0.000 0.276 138 K C -1.070 175.575 176.600 0.073 0.000 0.974 138 K CA 0.175 56.451 56.287 -0.020 0.000 0.986 138 K CB 0.550 32.906 32.500 -0.239 0.000 0.901 138 K HN 0.552 nan 8.250 nan 0.000 0.497 139 L N 5.422 126.701 121.223 0.093 0.000 2.298 139 L HA 0.266 4.593 4.340 -0.023 0.000 0.284 139 L C -0.580 176.327 176.870 0.062 0.000 1.013 139 L CA -1.079 53.851 54.840 0.150 0.000 0.824 139 L CB 1.189 43.318 42.059 0.116 0.000 1.221 139 L HN 0.545 nan 8.230 nan 0.000 0.418 140 L N 2.406 123.667 121.223 0.064 0.000 2.452 140 L HA 0.245 4.571 4.340 -0.023 0.000 0.267 140 L C 0.803 177.693 176.870 0.034 0.000 1.188 140 L CA 0.651 55.512 54.840 0.035 0.000 0.821 140 L CB 1.302 43.390 42.059 0.049 0.000 1.102 140 L HN 0.726 nan 8.230 nan 0.000 0.470 141 S N -0.047 115.673 115.700 0.033 0.000 2.730 141 S HA 0.330 4.787 4.470 -0.023 0.000 0.284 141 S C 1.018 175.623 174.600 0.010 0.000 1.153 141 S CA -0.238 57.978 58.200 0.026 0.000 0.995 141 S CB 1.243 64.464 63.200 0.035 0.000 1.058 141 S HN 0.509 nan 8.310 nan 0.000 0.552 142 S N 0.552 116.254 115.700 0.003 0.000 2.419 142 S HA -0.129 4.328 4.470 -0.023 0.000 0.233 142 S C 1.803 176.389 174.600 -0.024 0.000 1.016 142 S CA 1.317 59.510 58.200 -0.012 0.000 0.974 142 S CB -0.595 62.600 63.200 -0.008 0.000 0.786 142 S HN 0.902 nan 8.310 nan 0.000 0.492 143 E N 1.658 121.855 120.200 -0.005 0.000 2.072 143 E HA -0.183 4.153 4.350 -0.023 0.000 0.190 143 E C 0.981 177.548 176.600 -0.054 0.000 0.982 143 E CA 1.273 57.670 56.400 -0.004 0.000 0.803 143 E CB -0.240 29.486 29.700 0.044 0.000 0.755 143 E HN 0.248 nan 8.360 nan 0.000 0.453 144 D N 1.292 121.682 120.400 -0.016 0.000 2.084 144 D HA -0.145 4.481 4.640 -0.023 0.000 0.194 144 D C 2.194 178.318 176.300 -0.292 0.000 0.990 144 D CA 1.295 55.236 54.000 -0.098 0.000 0.826 144 D CB -0.301 40.551 40.800 0.087 0.000 0.971 144 D HN 0.302 nan 8.370 nan 0.000 0.453 145 I N 1.283 121.773 120.570 -0.133 0.000 2.151 145 I HA -0.250 3.907 4.170 -0.023 0.000 0.243 145 I C 2.328 178.345 176.117 -0.168 0.000 1.080 145 I CA 1.135 62.365 61.300 -0.115 0.000 1.339 145 I CB -0.166 37.803 38.000 -0.052 0.000 1.039 145 I HN -0.057 nan 8.210 nan 0.000 0.409 146 E N 0.778 120.883 120.200 -0.159 0.000 2.110 146 E HA -0.168 4.169 4.350 -0.023 0.000 0.193 146 E C 2.239 178.697 176.600 -0.238 0.000 0.988 146 E CA 1.404 57.714 56.400 -0.151 0.000 0.804 146 E CB -0.541 29.098 29.700 -0.102 0.000 0.745 146 E HN 0.597 nan 8.360 nan 0.000 0.458 147 G N 0.642 109.178 108.800 -0.440 0.000 2.408 147 G HA2 -0.208 3.739 3.960 -0.023 0.000 0.217 147 G HA3 -0.208 3.739 3.960 -0.023 0.000 0.217 147 G C 1.549 176.102 174.900 -0.579 0.000 1.150 147 G CA 0.558 45.243 45.100 -0.691 0.000 0.776 147 G HN 0.108 nan 8.290 nan 0.000 0.542 148 M N 0.236 119.527 119.600 -0.516 0.000 2.132 148 M HA 0.080 4.546 4.480 -0.023 0.000 0.263 148 M C 2.568 178.798 176.300 -0.117 0.000 1.065 148 M CA 0.919 56.089 55.300 -0.218 0.000 1.122 148 M CB -0.932 31.604 32.600 -0.107 0.000 1.365 148 M HN 0.193 nan 8.290 nan 0.000 0.411 149 R N -0.101 120.326 120.500 -0.122 0.000 2.091 149 R HA -0.180 4.146 4.340 -0.023 0.000 0.238 149 R C 2.171 178.434 176.300 -0.062 0.000 1.136 149 R CA 1.221 57.276 56.100 -0.074 0.000 0.959 149 R CB -0.558 29.700 30.300 -0.071 0.000 0.856 149 R HN 0.216 nan 8.270 nan 0.000 0.437 150 L N 0.179 121.351 121.223 -0.085 0.000 2.023 150 L HA -0.085 4.242 4.340 -0.023 0.000 0.205 150 L C 2.107 178.952 176.870 -0.042 0.000 1.073 150 L CA 1.496 56.300 54.840 -0.060 0.000 0.745 150 L CB -0.648 41.370 42.059 -0.069 0.000 0.900 150 L HN -0.042 nan 8.230 nan 0.000 0.435 151 V N -0.874 119.010 119.914 -0.050 0.000 2.427 151 V HA -0.300 3.806 4.120 -0.023 0.000 0.248 151 V C 2.480 178.575 176.094 0.002 0.000 1.051 151 V CA 2.074 64.360 62.300 -0.024 0.000 1.048 151 V CB -0.261 31.550 31.823 -0.020 0.000 0.666 151 V HN 0.740 nan 8.190 nan 0.000 0.456 152 C N -0.096 119.208 119.300 0.006 0.000 2.435 152 C HA -0.062 4.384 4.460 -0.023 0.000 0.279 152 C C 2.743 177.753 174.990 0.032 0.000 1.321 152 C CA 1.305 60.341 59.018 0.030 0.000 1.752 152 C CB -1.340 26.419 27.740 0.031 0.000 1.959 152 C HN 0.668 nan 8.230 nan 0.000 0.500 153 R N 0.804 121.312 120.500 0.013 0.000 2.092 153 R HA -0.049 4.277 4.340 -0.023 0.000 0.231 153 R C 2.002 178.317 176.300 0.024 0.000 1.119 153 R CA 1.343 57.454 56.100 0.018 0.000 0.970 153 R CB -0.277 30.024 30.300 0.002 0.000 0.864 153 R HN 0.469 nan 8.270 nan 0.000 0.440 154 L N 0.424 121.655 121.223 0.014 0.000 2.056 154 L HA -0.078 4.248 4.340 -0.023 0.000 0.207 154 L C 2.774 179.659 176.870 0.025 0.000 1.078 154 L CA 1.199 56.047 54.840 0.013 0.000 0.749 154 L CB -0.622 41.438 42.059 0.001 0.000 0.901 154 L HN 0.329 nan 8.230 nan 0.000 0.433 155 A N 0.577 123.416 122.820 0.032 0.000 1.883 155 A HA -0.278 4.029 4.320 -0.023 0.000 0.217 155 A C 2.341 179.963 177.584 0.064 0.000 1.186 155 A CA 2.049 54.114 52.037 0.046 0.000 0.624 155 A CB -0.535 18.498 19.000 0.054 0.000 0.822 155 A HN 0.339 nan 8.150 nan 0.000 0.444 156 R N 0.674 121.220 120.500 0.077 0.000 2.091 156 R HA -0.154 4.172 4.340 -0.023 0.000 0.238 156 R C 1.772 178.128 176.300 0.092 0.000 1.136 156 R CA 2.284 58.446 56.100 0.104 0.000 0.959 156 R CB -0.803 29.561 30.300 0.107 0.000 0.856 156 R HN 0.704 nan 8.270 nan 0.000 0.437 157 E N -0.429 119.809 120.200 0.062 0.000 2.110 157 E HA -0.135 4.201 4.350 -0.023 0.000 0.193 157 E C 1.905 178.529 176.600 0.040 0.000 0.988 157 E CA 1.576 58.006 56.400 0.049 0.000 0.804 157 E CB -0.066 29.652 29.700 0.029 0.000 0.745 157 E HN 0.176 nan 8.360 nan 0.000 0.458 158 V N 1.370 121.304 119.914 0.034 0.000 2.548 158 V HA -0.193 3.914 4.120 -0.023 0.000 0.249 158 V C 2.248 178.360 176.094 0.030 0.000 1.055 158 V CA 1.067 63.379 62.300 0.020 0.000 1.065 158 V CB -0.277 31.555 31.823 0.015 0.000 0.681 158 V HN 0.191 nan 8.190 nan 0.000 0.462 159 L N 0.159 121.420 121.223 0.063 0.000 2.093 159 L HA -0.141 4.185 4.340 -0.023 0.000 0.208 159 L C 2.099 178.994 176.870 0.042 0.000 1.085 159 L CA 1.937 56.830 54.840 0.088 0.000 0.755 159 L CB -0.597 41.551 42.059 0.147 0.000 0.904 159 L HN 0.262 nan 8.230 nan 0.000 0.435 160 D N -0.818 119.622 120.400 0.066 0.000 2.178 160 D HA -0.165 4.462 4.640 -0.023 0.000 0.201 160 D C 2.336 178.593 176.300 -0.072 0.000 0.980 160 D CA 1.424 55.441 54.000 0.027 0.000 0.842 160 D CB -0.164 40.721 40.800 0.142 0.000 0.948 160 D HN 0.279 nan 8.370 nan 0.000 0.472 161 V N 1.317 121.204 119.914 -0.044 0.000 2.307 161 V HA -0.225 3.881 4.120 -0.023 0.000 0.245 161 V C 2.540 178.561 176.094 -0.121 0.000 1.045 161 V CA 1.755 64.015 62.300 -0.067 0.000 1.024 161 V CB -0.749 31.050 31.823 -0.041 0.000 0.651 161 V HN 0.182 nan 8.190 nan 0.000 0.449 162 A N 0.111 122.860 122.820 -0.119 0.000 1.883 162 A HA -0.208 4.099 4.320 -0.023 0.000 0.217 162 A C 2.470 179.833 177.584 -0.369 0.000 1.186 162 A CA 2.388 54.324 52.037 -0.169 0.000 0.624 162 A CB -1.024 17.924 19.000 -0.087 0.000 0.822 162 A HN 0.611 nan 8.150 nan 0.000 0.444 163 A N -0.505 121.984 122.820 -0.552 0.000 1.903 163 A HA -0.052 4.255 4.320 -0.023 0.000 0.219 163 A C 2.469 179.722 177.584 -0.553 0.000 1.191 163 A CA 2.321 53.780 52.037 -0.963 0.000 0.638 163 A CB -1.623 16.713 19.000 -1.107 0.000 0.823 163 A HN 0.986 nan 8.150 nan 0.000 0.451 164 G N -1.171 107.435 108.800 -0.323 0.000 2.479 164 G HA2 -0.172 3.774 3.960 -0.023 0.000 0.220 164 G HA3 -0.172 3.774 3.960 -0.023 0.000 0.220 164 G C 1.413 176.213 174.900 -0.167 0.000 1.115 164 G CA 1.179 46.168 45.100 -0.184 0.000 0.757 164 G HN 0.548 nan 8.290 nan 0.000 0.560 165 M N 0.646 120.125 119.600 -0.202 0.000 2.428 165 M HA 0.277 4.743 4.480 -0.023 0.000 0.239 165 M C -0.075 176.135 176.300 -0.151 0.000 1.121 165 M CA -0.005 55.207 55.300 -0.146 0.000 1.019 165 M CB 0.611 33.142 32.600 -0.116 0.000 1.485 165 M HN -0.058 nan 8.290 nan 0.000 0.484 166 I N 3.353 123.785 120.570 -0.228 0.000 2.357 166 I HA 0.079 4.236 4.170 -0.023 0.000 0.300 166 I C 0.188 176.258 176.117 -0.079 0.000 1.159 166 I CA 0.471 61.664 61.300 -0.177 0.000 1.339 166 I CB -1.548 36.280 38.000 -0.287 0.000 1.458 166 I HN 0.222 nan 8.210 nan 0.000 0.577 167 K N 7.275 127.648 120.400 -0.044 0.000 2.512 167 K HA 0.751 5.057 4.320 -0.023 0.000 0.263 167 K C -3.216 173.382 176.600 -0.003 0.000 0.966 167 K CA -1.824 54.455 56.287 -0.013 0.000 0.851 167 K CB 2.060 34.551 32.500 -0.016 0.000 1.395 167 K HN -0.081 nan 8.250 nan 0.000 0.440 168 P HA 0.087 nan 4.420 nan 0.000 0.264 168 P C 0.392 177.694 177.300 0.003 0.000 1.193 168 P CA 1.261 64.367 63.100 0.010 0.000 0.763 168 P CB 0.818 32.527 31.700 0.015 0.000 0.810 169 G N 1.170 109.971 108.800 0.001 0.000 2.258 169 G HA2 -0.214 3.733 3.960 -0.023 0.000 0.233 169 G HA3 -0.214 3.733 3.960 -0.023 0.000 0.233 169 G C 0.114 175.013 174.900 -0.002 0.000 1.006 169 G CA -0.157 44.943 45.100 0.001 0.000 0.620 169 G HN 0.534 nan 8.290 nan 0.000 0.511 170 V N 2.836 122.747 119.914 -0.006 0.000 2.686 170 V HA 0.551 4.657 4.120 -0.023 0.000 0.295 170 V C 1.278 177.367 176.094 -0.008 0.000 1.055 170 V CA 0.419 62.715 62.300 -0.006 0.000 1.050 170 V CB 1.309 33.122 31.823 -0.016 0.000 0.984 170 V HN 0.801 nan 8.190 nan 0.000 0.482 171 T N 0.103 114.657 114.554 -0.001 0.000 2.918 171 T HA 0.200 4.536 4.350 -0.023 0.000 0.283 171 T C 1.325 176.027 174.700 0.004 0.000 1.001 171 T CA 0.116 62.214 62.100 -0.004 0.000 1.041 171 T CB 1.312 70.184 68.868 0.007 0.000 1.028 171 T HN 0.868 nan 8.240 nan 0.000 0.511 172 T N -1.240 113.316 114.554 0.003 0.000 2.881 172 T HA -0.130 4.207 4.350 -0.023 0.000 0.270 172 T C 1.571 176.292 174.700 0.036 0.000 1.068 172 T CA 1.341 63.453 62.100 0.020 0.000 1.131 172 T CB -0.548 68.337 68.868 0.027 0.000 0.871 172 T HN 0.825 nan 8.240 nan 0.000 0.479 173 E N 1.290 121.510 120.200 0.034 0.000 2.150 173 E HA -0.164 4.172 4.350 -0.023 0.000 0.193 173 E C 2.141 178.775 176.600 0.056 0.000 0.985 173 E CA 1.003 57.424 56.400 0.035 0.000 0.814 173 E CB -0.095 29.618 29.700 0.021 0.000 0.752 173 E HN 0.697 nan 8.360 nan 0.000 0.466 174 E N 0.219 120.453 120.200 0.056 0.000 2.072 174 E HA -0.165 4.172 4.350 -0.023 0.000 0.191 174 E C 2.067 178.716 176.600 0.081 0.000 0.985 174 E CA 0.949 57.401 56.400 0.087 0.000 0.801 174 E CB 0.034 29.766 29.700 0.054 0.000 0.750 174 E HN 0.312 nan 8.360 nan 0.000 0.452 175 I N 1.544 122.139 120.570 0.041 0.000 2.127 175 I HA -0.281 3.875 4.170 -0.023 0.000 0.241 175 I C 2.280 178.429 176.117 0.052 0.000 1.075 175 I CA 1.713 63.026 61.300 0.021 0.000 1.334 175 I CB -1.090 36.912 38.000 0.004 0.000 1.040 175 I HN 0.171 nan 8.210 nan 0.000 0.405 176 D N -0.069 120.376 120.400 0.076 0.000 2.123 176 D HA -0.281 4.345 4.640 -0.023 0.000 0.196 176 D C 2.333 178.723 176.300 0.150 0.000 0.992 176 D CA 1.568 55.628 54.000 0.099 0.000 0.833 176 D CB -0.190 40.659 40.800 0.081 0.000 0.954 176 D HN 0.450 nan 8.370 nan 0.000 0.455 177 H N -0.857 118.226 119.070 0.022 0.000 2.319 177 H HA -0.150 4.393 4.556 -0.022 0.000 0.299 177 H C 1.952 177.316 175.328 0.060 0.000 1.092 177 H CA 1.256 57.322 56.048 0.029 0.000 1.302 177 H CB 0.009 29.774 29.762 0.005 0.000 1.373 177 H HN 0.277 nan 8.280 nan 0.000 0.497 178 A N 0.335 123.149 122.820 -0.010 0.000 1.898 178 A HA -0.103 4.204 4.320 -0.023 0.000 0.216 178 A C 2.697 180.261 177.584 -0.033 0.000 1.181 178 A CA 1.378 53.357 52.037 -0.097 0.000 0.620 178 A CB -0.815 18.145 19.000 -0.068 0.000 0.819 178 A HN 0.319 nan 8.150 nan 0.000 0.442 179 V N -0.465 119.462 119.914 0.021 0.000 2.343 179 V HA -0.296 3.811 4.120 -0.023 0.000 0.247 179 V C 2.466 178.586 176.094 0.043 0.000 1.051 179 V CA 2.579 64.897 62.300 0.030 0.000 1.036 179 V CB -0.942 30.914 31.823 0.054 0.000 0.654 179 V HN 0.850 nan 8.190 nan 0.000 0.451 180 H N -0.030 119.038 119.070 -0.005 0.000 2.319 180 H HA -0.156 4.387 4.556 -0.022 0.000 0.299 180 H C 2.064 177.371 175.328 -0.035 0.000 1.092 180 H CA 2.134 58.173 56.048 -0.015 0.000 1.302 180 H CB -0.232 29.551 29.762 0.035 0.000 1.373 180 H HN 0.318 nan 8.280 nan 0.000 0.497 181 L N -0.418 120.814 121.223 0.015 0.000 2.083 181 L HA -0.151 4.176 4.340 -0.023 0.000 0.209 181 L C 2.810 179.630 176.870 -0.082 0.000 1.083 181 L CA 0.988 55.792 54.840 -0.060 0.000 0.752 181 L CB -0.726 41.283 42.059 -0.084 0.000 0.899 181 L HN 0.443 nan 8.230 nan 0.000 0.433 182 A N -0.777 122.003 122.820 -0.066 0.000 1.969 182 A HA -0.184 4.122 4.320 -0.023 0.000 0.218 182 A C 2.406 179.954 177.584 -0.060 0.000 1.169 182 A CA 1.615 53.621 52.037 -0.051 0.000 0.635 182 A CB -0.931 18.048 19.000 -0.034 0.000 0.810 182 A HN 0.531 nan 8.150 nan 0.000 0.445 183 C N -0.287 118.955 119.300 -0.097 0.000 2.453 183 C HA -0.065 4.381 4.460 -0.023 0.000 0.277 183 C C 2.512 177.433 174.990 -0.116 0.000 1.262 183 C CA 0.635 59.590 59.018 -0.105 0.000 1.718 183 C CB -1.113 26.534 27.740 -0.154 0.000 2.031 183 C HN 0.579 nan 8.230 nan 0.000 0.480 184 I N 2.287 122.744 120.570 -0.188 0.000 2.118 184 I HA -0.243 3.914 4.170 -0.023 0.000 0.241 184 I C 2.810 178.918 176.117 -0.016 0.000 1.070 184 I CA 2.278 63.491 61.300 -0.144 0.000 1.327 184 I CB -1.894 36.004 38.000 -0.169 0.000 1.034 184 I HN 0.295 nan 8.210 nan 0.000 0.405 185 A N 0.387 123.200 122.820 -0.013 0.000 2.076 185 A HA -0.180 4.126 4.320 -0.023 0.000 0.220 185 A C 2.212 179.809 177.584 0.022 0.000 1.160 185 A CA 1.332 53.381 52.037 0.020 0.000 0.653 185 A CB -0.609 18.390 19.000 -0.001 0.000 0.801 185 A HN 0.454 nan 8.150 nan 0.000 0.455 186 R N -0.549 119.955 120.500 0.007 0.000 2.466 186 R HA 0.152 4.479 4.340 -0.023 0.000 0.279 186 R C -0.295 176.019 176.300 0.023 0.000 0.976 186 R CA -0.027 56.079 56.100 0.010 0.000 1.081 186 R CB -0.016 30.282 30.300 -0.003 0.000 1.215 186 R HN 0.500 nan 8.270 nan 0.000 0.546 187 N N 0.233 118.965 118.700 0.054 0.000 2.740 187 N HA -0.179 4.548 4.740 -0.023 0.000 0.248 187 N C -0.979 174.553 175.510 0.037 0.000 1.062 187 N CA 0.875 53.979 53.050 0.091 0.000 0.704 187 N CB -1.388 37.164 38.487 0.108 0.000 0.968 187 N HN 0.233 nan 8.380 nan 0.000 0.547 188 C N 0.253 119.557 119.300 0.006 0.000 2.707 188 C HA 0.510 4.956 4.460 -0.023 0.000 0.313 188 C C 0.423 175.434 174.990 0.035 0.000 1.209 188 C CA -1.029 58.000 59.018 0.018 0.000 1.635 188 C CB 1.490 29.230 27.740 -0.000 0.000 2.206 188 C HN 0.411 nan 8.230 nan 0.000 0.485 189 Y N 3.943 124.242 120.300 -0.003 0.000 2.334 189 Y HA 0.455 4.992 4.550 -0.023 0.000 0.328 189 Y C -2.107 173.799 175.900 0.010 0.000 1.130 189 Y CA -1.954 56.145 58.100 -0.002 0.000 1.163 189 Y CB 1.357 39.850 38.460 0.055 0.000 1.207 189 Y HN 0.467 nan 8.280 nan 0.000 0.471 190 P HA 0.109 nan 4.420 nan 0.000 0.280 190 P C -0.027 177.306 177.300 0.055 0.000 1.386 190 P CA 0.084 63.103 63.100 -0.135 0.000 0.899 190 P CB 1.372 32.990 31.700 -0.137 0.000 1.098 191 S N 5.065 120.880 115.700 0.191 0.000 2.389 191 S HA -0.155 4.302 4.470 -0.023 0.000 0.231 191 S C -0.711 174.064 174.600 0.292 0.000 1.052 191 S CA 1.825 60.148 58.200 0.205 0.000 1.053 191 S CB -1.914 61.050 63.200 -0.392 0.000 0.886 191 S HN 0.500 nan 8.310 nan 0.000 0.456 192 P HA 0.032 nan 4.420 nan 0.000 0.222 192 P C 0.359 177.903 177.300 0.407 0.000 1.147 192 P CA 0.335 63.586 63.100 0.252 0.000 0.790 192 P CB -0.037 31.677 31.700 0.024 0.000 0.780 193 L N 0.701 122.157 121.223 0.389 0.000 2.597 193 L HA 0.082 4.408 4.340 -0.023 0.000 0.271 193 L C 0.741 177.900 176.870 0.482 0.000 1.157 193 L CA 0.539 55.590 54.840 0.352 0.000 0.928 193 L CB -1.619 40.515 42.059 0.124 0.000 1.216 193 L HN 0.028 nan 8.230 nan 0.000 0.481 194 N N 3.056 121.981 118.700 0.376 0.000 2.863 194 N HA -0.338 4.389 4.740 -0.023 0.000 0.245 194 N C -0.511 175.224 175.510 0.375 0.000 1.001 194 N CA 1.277 54.532 53.050 0.342 0.000 0.901 194 N CB -1.787 36.891 38.487 0.318 0.000 1.124 194 N HN 0.636 nan 8.380 nan 0.000 0.582 195 Y N 1.328 121.757 120.300 0.214 0.000 2.650 195 Y HA 0.230 4.767 4.550 -0.023 0.000 0.342 195 Y C 0.153 176.115 175.900 0.105 0.000 1.110 195 Y CA 0.472 58.475 58.100 -0.161 0.000 1.438 195 Y CB -0.613 37.749 38.460 -0.163 0.000 1.181 195 Y HN 0.239 nan 8.280 nan 0.000 0.526 196 Y N 4.496 124.636 120.300 -0.266 0.000 3.491 196 Y HA -0.446 4.090 4.550 -0.023 0.000 0.215 196 Y C 0.888 176.968 175.900 0.300 0.000 1.219 196 Y CA 1.249 59.320 58.100 -0.047 0.000 1.485 196 Y CB -1.913 36.470 38.460 -0.128 0.000 1.450 196 Y HN 0.929 nan 8.280 nan 0.000 0.603 197 N N -3.244 115.613 118.700 0.262 0.000 2.800 197 N HA -0.288 4.439 4.740 -0.023 0.000 0.250 197 N C -0.030 175.682 175.510 0.336 0.000 1.078 197 N CA 0.394 53.622 53.050 0.296 0.000 0.804 197 N CB -1.007 37.639 38.487 0.264 0.000 1.135 197 N HN 0.392 nan 8.380 nan 0.000 0.565 198 F N 3.040 123.039 119.950 0.082 0.000 2.602 198 F HA 0.090 4.603 4.527 -0.023 0.000 0.385 198 F C -0.993 174.716 175.800 -0.151 0.000 1.063 198 F CA -1.591 56.154 58.000 -0.425 0.000 1.233 198 F CB 0.815 39.376 39.000 -0.733 0.000 1.067 198 F HN -0.039 nan 8.300 nan 0.000 0.564 199 P HA -0.065 nan 4.420 nan 0.000 0.241 199 P C -0.333 176.764 177.300 -0.339 0.000 1.191 199 P CA 1.095 63.964 63.100 -0.384 0.000 0.771 199 P CB 0.352 31.853 31.700 -0.333 0.000 0.929 200 K N -1.128 118.996 120.400 -0.460 0.000 2.246 200 K HA 0.431 4.737 4.320 -0.023 0.000 0.239 200 K C 0.890 177.623 176.600 0.221 0.000 1.089 200 K CA -0.659 55.575 56.287 -0.089 0.000 0.892 200 K CB 0.601 33.042 32.500 -0.099 0.000 1.334 200 K HN -0.311 nan 8.250 nan 0.000 0.507 201 S N -0.142 115.675 115.700 0.194 0.000 2.540 201 S HA 0.102 4.559 4.470 -0.023 0.000 0.218 201 S C 0.464 175.171 174.600 0.178 0.000 0.977 201 S CA -0.406 57.913 58.200 0.197 0.000 0.918 201 S CB -0.364 62.969 63.200 0.222 0.000 0.806 201 S HN 0.649 nan 8.310 nan 0.000 0.496 202 C N -1.035 118.398 119.300 0.223 0.000 3.295 202 C HA 0.752 5.199 4.460 -0.023 0.000 0.341 202 C C -1.018 174.089 174.990 0.195 0.000 1.418 202 C CA -1.520 57.586 59.018 0.145 0.000 1.240 202 C CB 0.530 28.334 27.740 0.107 0.000 1.562 202 C HN 0.203 nan 8.230 nan 0.000 0.457 203 C N 2.295 121.650 119.300 0.092 0.000 2.322 203 C HA 0.863 5.309 4.460 -0.023 0.000 0.324 203 C C 0.493 175.539 174.990 0.094 0.000 1.284 203 C CA 0.055 59.145 59.018 0.119 0.000 1.606 203 C CB 0.696 28.446 27.740 0.017 0.000 2.251 203 C HN 1.067 nan 8.230 nan 0.000 0.502 204 T N 0.440 115.056 114.554 0.103 0.000 2.791 204 T HA 0.574 4.910 4.350 -0.023 0.000 0.288 204 T C -0.475 174.240 174.700 0.024 0.000 0.999 204 T CA -0.323 61.812 62.100 0.059 0.000 0.952 204 T CB 0.969 69.875 68.868 0.064 0.000 0.938 204 T HN 0.506 nan 8.240 nan 0.000 0.444 205 S N 2.887 118.575 115.700 -0.019 0.000 2.667 205 S HA 0.468 4.925 4.470 -0.023 0.000 0.304 205 S C 0.061 174.620 174.600 -0.068 0.000 1.135 205 S CA -0.702 57.458 58.200 -0.067 0.000 1.125 205 S CB 0.858 63.991 63.200 -0.111 0.000 0.996 205 S HN 0.731 nan 8.310 nan 0.000 0.474 206 V N 4.987 124.869 119.914 -0.053 0.000 2.546 206 V HA 0.273 4.379 4.120 -0.023 0.000 0.284 206 V C 1.003 177.075 176.094 -0.037 0.000 1.050 206 V CA -0.388 61.893 62.300 -0.031 0.000 0.981 206 V CB 0.637 32.454 31.823 -0.010 0.000 0.990 206 V HN 0.922 nan 8.190 nan 0.000 0.474 207 N N 3.541 122.227 118.700 -0.025 0.000 1.691 207 N HA -0.309 4.417 4.740 -0.023 0.000 0.146 207 N C 1.550 177.042 175.510 -0.030 0.000 0.436 207 N CA 2.177 55.217 53.050 -0.016 0.000 1.237 207 N CB -0.726 37.767 38.487 0.011 0.000 1.356 207 N HN 0.962 nan 8.380 nan 0.000 0.422 208 E N 2.334 122.529 120.200 -0.009 0.000 2.516 208 E HA 0.018 4.354 4.350 -0.023 0.000 0.199 208 E C 0.215 176.776 176.600 -0.064 0.000 1.069 208 E CA 0.354 56.748 56.400 -0.010 0.000 0.876 208 E CB -0.190 29.536 29.700 0.043 0.000 0.843 208 E HN 0.353 nan 8.360 nan 0.000 0.530 209 V N 2.597 122.443 119.914 -0.114 0.000 2.439 209 V HA 0.031 4.138 4.120 -0.023 0.000 0.271 209 V C 1.731 177.723 176.094 -0.170 0.000 1.040 209 V CA -0.099 62.081 62.300 -0.199 0.000 1.002 209 V CB 0.647 32.324 31.823 -0.243 0.000 1.000 209 V HN 0.143 nan 8.190 nan 0.000 0.477 210 I N 4.206 124.669 120.570 -0.179 0.000 2.202 210 I HA -0.052 4.104 4.170 -0.023 0.000 0.242 210 I C 1.012 176.969 176.117 -0.267 0.000 1.091 210 I CA 1.383 62.574 61.300 -0.180 0.000 1.368 210 I CB 0.076 37.988 38.000 -0.146 0.000 1.058 210 I HN 0.853 nan 8.210 nan 0.000 0.410 211 C N -2.704 116.381 119.300 -0.359 0.000 3.275 211 C HA 0.365 4.811 4.460 -0.023 0.000 0.340 211 C C 0.218 175.015 174.990 -0.322 0.000 1.366 211 C CA -0.908 57.848 59.018 -0.438 0.000 1.227 211 C CB 1.039 28.327 27.740 -0.753 0.000 1.512 211 C HN 0.701 nan 8.230 nan 0.000 0.461 212 H N -0.637 118.339 119.070 -0.156 0.000 2.899 212 H HA -0.122 4.420 4.556 -0.023 0.000 0.282 212 H C 0.921 176.308 175.328 0.098 0.000 1.198 212 H CA 0.513 56.539 56.048 -0.037 0.000 1.140 212 H CB -1.278 28.520 29.762 0.060 0.000 1.317 212 H HN 1.251 nan 8.280 nan 0.000 0.375 213 G N 0.686 109.559 108.800 0.122 0.000 2.491 213 G HA2 0.401 4.347 3.960 -0.023 0.000 0.242 213 G HA3 0.401 4.347 3.960 -0.023 0.000 0.242 213 G C 0.259 175.285 174.900 0.210 0.000 1.266 213 G CA -0.439 44.711 45.100 0.083 0.000 0.844 213 G HN 0.308 nan 8.290 nan 0.000 0.571 214 I N 3.217 123.901 120.570 0.191 0.000 2.325 214 I HA 0.177 4.333 4.170 -0.023 0.000 0.291 214 I C -1.909 174.273 176.117 0.107 0.000 1.019 214 I CA -1.898 59.474 61.300 0.119 0.000 1.302 214 I CB 1.997 40.019 38.000 0.037 0.000 1.401 214 I HN 0.234 nan 8.210 nan 0.000 0.485 215 P HA -0.021 nan 4.420 nan 0.000 0.262 215 P C -1.232 176.110 177.300 0.071 0.000 1.182 215 P CA 0.328 63.469 63.100 0.069 0.000 0.761 215 P CB 0.411 32.146 31.700 0.058 0.000 0.795 216 D N 1.493 121.941 120.400 0.080 0.000 3.009 216 D HA 0.209 4.835 4.640 -0.023 0.000 0.318 216 D C 0.395 176.742 176.300 0.079 0.000 1.273 216 D CA -0.622 53.447 54.000 0.115 0.000 1.001 216 D CB 0.498 41.419 40.800 0.202 0.000 1.411 216 D HN 0.062 nan 8.370 nan 0.000 0.577 217 R N -0.984 119.590 120.500 0.124 0.000 2.313 217 R HA 0.149 4.475 4.340 -0.023 0.000 0.199 217 R C 0.742 177.060 176.300 0.030 0.000 0.958 217 R CA -0.179 55.980 56.100 0.099 0.000 1.047 217 R CB -0.045 30.345 30.300 0.150 0.000 0.955 217 R HN 0.205 nan 8.270 nan 0.000 0.481 218 R N 2.741 123.138 120.500 -0.172 0.000 2.421 218 R HA 0.081 4.408 4.340 -0.023 0.000 0.305 218 R C -2.389 173.811 176.300 -0.166 0.000 1.039 218 R CA -1.561 54.285 56.100 -0.424 0.000 1.003 218 R CB 0.446 30.274 30.300 -0.787 0.000 0.959 218 R HN -0.154 nan 8.270 nan 0.000 0.427 219 P HA 0.024 nan 4.420 nan 0.000 0.275 219 P C -0.490 176.781 177.300 -0.047 0.000 1.227 219 P CA -0.165 62.910 63.100 -0.041 0.000 0.781 219 P CB 0.601 32.293 31.700 -0.013 0.000 0.906 220 L N 2.781 123.988 121.223 -0.027 0.000 2.456 220 L HA 0.076 4.402 4.340 -0.023 0.000 0.272 220 L C 0.962 177.830 176.870 -0.004 0.000 1.189 220 L CA 0.360 55.191 54.840 -0.014 0.000 0.846 220 L CB -0.106 41.952 42.059 -0.002 0.000 1.111 220 L HN 0.324 nan 8.230 nan 0.000 0.475 221 Q N 2.240 122.042 119.800 0.003 0.000 2.293 221 Q HA 0.235 4.561 4.340 -0.023 0.000 0.261 221 Q C -0.603 175.410 176.000 0.022 0.000 0.960 221 Q CA -0.715 55.094 55.803 0.010 0.000 0.882 221 Q CB 2.305 31.047 28.738 0.008 0.000 1.275 221 Q HN 0.453 nan 8.270 nan 0.000 0.445 222 E N 0.541 120.754 120.200 0.022 0.000 2.502 222 E HA 0.074 4.410 4.350 -0.023 0.000 0.261 222 E C 0.715 177.330 176.600 0.025 0.000 0.974 222 E CA 1.467 57.883 56.400 0.027 0.000 0.936 222 E CB 0.053 29.765 29.700 0.020 0.000 0.926 222 E HN 0.785 nan 8.360 nan 0.000 0.459 223 G N 3.816 112.634 108.800 0.030 0.000 2.258 223 G HA2 -0.229 3.718 3.960 -0.023 0.000 0.233 223 G HA3 -0.229 3.718 3.960 -0.023 0.000 0.233 223 G C -0.112 174.812 174.900 0.040 0.000 1.006 223 G CA 0.073 45.184 45.100 0.019 0.000 0.620 223 G HN 0.653 nan 8.290 nan 0.000 0.511 224 D N 1.175 121.607 120.400 0.053 0.000 2.357 224 D HA 0.520 5.146 4.640 -0.023 0.000 0.242 224 D C 1.139 177.504 176.300 0.108 0.000 1.153 224 D CA 0.598 54.635 54.000 0.061 0.000 0.918 224 D CB 1.006 41.834 40.800 0.047 0.000 1.181 224 D HN 0.804 nan 8.370 nan 0.000 0.435 225 I N -1.850 118.775 120.570 0.092 0.000 2.530 225 I HA 0.651 4.807 4.170 -0.023 0.000 0.297 225 I C -0.814 175.328 176.117 0.042 0.000 1.011 225 I CA -0.985 60.384 61.300 0.114 0.000 1.107 225 I CB 2.115 40.171 38.000 0.093 0.000 1.285 225 I HN 0.017 nan 8.210 nan 0.000 0.436 226 V N 5.452 125.393 119.914 0.045 0.000 2.733 226 V HA 0.439 4.545 4.120 -0.023 0.000 0.306 226 V C -1.258 174.829 176.094 -0.012 0.000 1.084 226 V CA -0.402 61.914 62.300 0.027 0.000 0.905 226 V CB 1.965 33.835 31.823 0.078 0.000 1.010 226 V HN 0.965 nan 8.190 nan 0.000 0.424 227 N N 4.972 123.612 118.700 -0.100 0.000 2.430 227 N HA 0.530 5.256 4.740 -0.023 0.000 0.292 227 N C -1.386 174.099 175.510 -0.042 0.000 1.051 227 N CA -0.183 52.747 53.050 -0.200 0.000 0.917 227 N CB 2.003 40.324 38.487 -0.276 0.000 1.164 227 N HN 0.492 nan 8.380 nan 0.000 0.484 228 V N 2.844 122.769 119.914 0.019 0.000 2.448 228 V HA 0.248 4.355 4.120 -0.023 0.000 0.295 228 V C -0.460 175.655 176.094 0.035 0.000 1.025 228 V CA -0.804 61.554 62.300 0.097 0.000 0.859 228 V CB 1.498 33.458 31.823 0.228 0.000 0.988 228 V HN 0.636 nan 8.190 nan 0.000 0.431 229 D N 4.799 125.218 120.400 0.032 0.000 2.408 229 D HA 0.456 5.083 4.640 -0.023 0.000 0.243 229 D C -0.886 175.453 176.300 0.065 0.000 1.075 229 D CA -0.330 53.690 54.000 0.033 0.000 0.832 229 D CB 1.276 42.093 40.800 0.027 0.000 1.162 229 D HN 0.199 nan 8.370 nan 0.000 0.515 230 I N 2.647 123.261 120.570 0.074 0.000 2.493 230 I HA 0.409 4.566 4.170 -0.023 0.000 0.298 230 I C 0.119 176.283 176.117 0.080 0.000 0.998 230 I CA -0.456 60.889 61.300 0.073 0.000 1.137 230 I CB 1.695 39.736 38.000 0.068 0.000 1.310 230 I HN 0.314 nan 8.210 nan 0.000 0.445 231 T N 6.419 121.001 114.554 0.046 0.000 2.971 231 T HA 0.630 4.967 4.350 -0.023 0.000 0.304 231 T C -0.598 174.080 174.700 -0.036 0.000 1.038 231 T CA -0.414 61.674 62.100 -0.021 0.000 1.007 231 T CB 2.048 70.808 68.868 -0.180 0.000 1.055 231 T HN 0.126 nan 8.240 nan 0.000 0.451 232 L N 2.557 123.779 121.223 -0.002 0.000 2.319 232 L HA 0.685 5.012 4.340 -0.023 0.000 0.267 232 L C -1.109 175.790 176.870 0.049 0.000 1.011 232 L CA -0.927 53.931 54.840 0.030 0.000 0.818 232 L CB 1.434 43.503 42.059 0.017 0.000 1.316 232 L HN 0.698 nan 8.230 nan 0.000 0.432 233 Y N 2.041 122.283 120.300 -0.097 0.000 2.361 233 Y HA 0.737 5.274 4.550 -0.022 0.000 0.337 233 Y C -0.761 175.062 175.900 -0.128 0.000 0.965 233 Y CA -0.838 57.106 58.100 -0.261 0.000 1.091 233 Y CB 1.357 39.617 38.460 -0.334 0.000 1.182 233 Y HN 0.635 nan 8.280 nan 0.000 0.450 234 R N 4.622 124.748 120.500 -0.625 0.000 2.548 234 R HA 0.342 4.668 4.340 -0.023 0.000 0.280 234 R C -0.692 175.332 176.300 -0.460 0.000 1.061 234 R CA -0.366 55.479 56.100 -0.425 0.000 0.915 234 R CB 0.826 31.029 30.300 -0.162 0.000 1.210 234 R HN 0.745 nan 8.270 nan 0.000 0.442 235 N N 2.860 121.331 118.700 -0.382 0.000 2.708 235 N HA -0.201 4.525 4.740 -0.023 0.000 0.249 235 N C 0.491 175.789 175.510 -0.352 0.000 1.097 235 N CA 2.353 55.267 53.050 -0.227 0.000 0.710 235 N CB -1.056 37.416 38.487 -0.024 0.000 1.032 235 N HN 1.232 nan 8.380 nan 0.000 0.551 236 G N -2.977 105.362 108.800 -0.770 0.000 2.175 236 G HA2 -0.303 3.644 3.960 -0.023 0.000 0.244 236 G HA3 -0.303 3.644 3.960 -0.023 0.000 0.244 236 G C -0.278 174.155 174.900 -0.778 0.000 0.982 236 G CA 0.415 45.123 45.100 -0.654 0.000 0.641 236 G HN 0.496 nan 8.290 nan 0.000 0.527 237 Y N 0.699 120.682 120.300 -0.529 0.000 2.462 237 Y HA 0.697 5.233 4.550 -0.023 0.000 0.346 237 Y C 0.508 176.241 175.900 -0.279 0.000 0.976 237 Y CA -1.101 56.870 58.100 -0.215 0.000 1.044 237 Y CB 1.402 39.800 38.460 -0.104 0.000 1.230 237 Y HN 0.162 nan 8.280 nan 0.000 0.455 238 H N 0.985 120.188 119.070 0.221 0.000 2.463 238 H HA 0.602 5.145 4.556 -0.022 0.000 0.332 238 H C -0.257 175.112 175.328 0.069 0.000 1.127 238 H CA -0.712 55.394 56.048 0.097 0.000 1.238 238 H CB 1.975 31.726 29.762 -0.018 0.000 1.478 238 H HN 0.901 nan 8.280 nan 0.000 0.499 239 G N 1.554 110.428 108.800 0.123 0.000 2.609 239 G HA2 0.297 4.244 3.960 -0.023 0.000 0.308 239 G HA3 0.297 4.244 3.960 -0.023 0.000 0.308 239 G C -1.285 173.667 174.900 0.087 0.000 1.369 239 G CA -0.443 44.714 45.100 0.096 0.000 0.958 239 G HN 0.531 nan 8.290 nan 0.000 0.499 240 D N 1.422 121.891 120.400 0.114 0.000 2.757 240 D HA 0.648 5.275 4.640 -0.023 0.000 0.249 240 D C -0.261 176.110 176.300 0.118 0.000 1.168 240 D CA -0.397 53.686 54.000 0.139 0.000 0.870 240 D CB 1.631 42.576 40.800 0.242 0.000 1.411 240 D HN 0.576 nan 8.370 nan 0.000 0.525 241 L N 1.063 122.345 121.223 0.098 0.000 2.568 241 L HA 0.821 5.148 4.340 -0.023 0.000 0.257 241 L C -1.786 175.099 176.870 0.024 0.000 1.024 241 L CA -1.066 53.804 54.840 0.050 0.000 0.854 241 L CB 2.171 44.264 42.059 0.057 0.000 1.460 241 L HN 0.453 nan 8.230 nan 0.000 0.409 242 N N -1.392 117.281 118.700 -0.043 0.000 2.710 242 N HA 0.638 5.365 4.740 -0.023 0.000 0.257 242 N C -1.962 173.419 175.510 -0.215 0.000 1.327 242 N CA -0.776 52.216 53.050 -0.097 0.000 0.861 242 N CB 2.180 40.604 38.487 -0.104 0.000 1.532 242 N HN 0.863 nan 8.380 nan 0.000 0.499 243 E N -0.451 119.499 120.200 -0.417 0.000 2.390 243 E HA 0.456 4.793 4.350 -0.023 0.000 0.277 243 E C -1.233 174.623 176.600 -1.241 0.000 0.939 243 E CA -0.938 54.989 56.400 -0.789 0.000 0.769 243 E CB 2.312 31.706 29.700 -0.510 0.000 1.251 243 E HN 0.600 nan 8.360 nan 0.000 0.450 244 T N 1.804 115.401 114.554 -1.595 0.000 2.875 244 T HA 0.540 4.877 4.350 -0.023 0.000 0.284 244 T C -0.899 173.245 174.700 -0.927 0.000 0.995 244 T CA -0.288 61.158 62.100 -1.089 0.000 1.060 244 T CB 0.197 68.487 68.868 -0.963 0.000 0.967 244 T HN 0.163 nan 8.240 nan 0.000 0.476 245 F N 1.368 121.166 119.950 -0.254 0.000 2.561 245 F HA 0.665 5.178 4.527 -0.023 0.000 0.321 245 F C -0.455 175.286 175.800 -0.098 0.000 1.065 245 F CA -1.538 56.356 58.000 -0.176 0.000 0.934 245 F CB 1.131 40.083 39.000 -0.079 0.000 1.215 245 F HN 0.384 nan 8.300 nan 0.000 0.471 246 F N 1.004 121.122 119.950 0.280 0.000 2.399 246 F HA 0.601 5.114 4.527 -0.023 0.000 0.334 246 F C -0.070 175.806 175.800 0.127 0.000 1.097 246 F CA -1.490 56.605 58.000 0.158 0.000 1.076 246 F CB 1.219 40.312 39.000 0.155 0.000 1.162 246 F HN -0.042 nan 8.300 nan 0.000 0.495 247 V N 3.055 123.137 119.914 0.279 0.000 2.328 247 V HA 0.640 4.747 4.120 -0.023 0.000 0.278 247 V C 0.585 176.752 176.094 0.123 0.000 1.021 247 V CA -0.139 62.253 62.300 0.152 0.000 0.838 247 V CB 0.351 32.231 31.823 0.095 0.000 0.999 247 V HN 1.105 nan 8.190 nan 0.000 0.447 248 G N 5.400 114.265 108.800 0.108 0.000 2.547 248 G HA2 -0.180 3.767 3.960 -0.023 0.000 0.271 248 G HA3 -0.180 3.767 3.960 -0.023 0.000 0.271 248 G C -0.207 174.734 174.900 0.068 0.000 1.209 248 G CA -0.196 44.948 45.100 0.073 0.000 0.959 248 G HN 0.627 nan 8.290 nan 0.000 0.563 249 E N 0.414 120.627 120.200 0.021 0.000 2.231 249 E HA 0.541 4.878 4.350 -0.023 0.000 0.277 249 E C 0.625 177.184 176.600 -0.068 0.000 0.999 249 E CA 0.020 56.402 56.400 -0.030 0.000 0.827 249 E CB 1.765 31.451 29.700 -0.023 0.000 1.101 249 E HN 1.325 nan 8.360 nan 0.000 0.393 250 V N -1.220 118.587 119.914 -0.178 0.000 3.113 250 V HA 0.512 4.618 4.120 -0.023 0.000 0.316 250 V C -0.298 175.696 176.094 -0.167 0.000 1.125 250 V CA -1.225 60.969 62.300 -0.176 0.000 1.026 250 V CB 1.823 33.479 31.823 -0.277 0.000 1.080 250 V HN 0.622 nan 8.190 nan 0.000 0.444 251 D N 0.140 120.480 120.400 -0.100 0.000 2.377 251 D HA 0.188 4.814 4.640 -0.023 0.000 0.245 251 D C 0.600 176.859 176.300 -0.069 0.000 1.196 251 D CA -0.156 53.806 54.000 -0.064 0.000 0.962 251 D CB 0.443 41.229 40.800 -0.023 0.000 1.127 251 D HN 0.521 nan 8.370 nan 0.000 0.471 252 D N 0.843 121.226 120.400 -0.029 0.000 2.133 252 D HA -0.125 4.501 4.640 -0.023 0.000 0.195 252 D C 2.114 178.440 176.300 0.043 0.000 0.997 252 D CA 1.751 55.752 54.000 0.002 0.000 0.840 252 D CB -0.619 40.193 40.800 0.020 0.000 0.947 252 D HN 0.704 nan 8.370 nan 0.000 0.452 253 G N 0.897 109.730 108.800 0.055 0.000 2.418 253 G HA2 -0.178 3.768 3.960 -0.023 0.000 0.217 253 G HA3 -0.178 3.768 3.960 -0.023 0.000 0.217 253 G C 1.760 176.716 174.900 0.094 0.000 1.158 253 G CA 1.296 46.461 45.100 0.107 0.000 0.771 253 G HN 0.401 nan 8.290 nan 0.000 0.545 254 A N 0.655 123.498 122.820 0.039 0.000 1.865 254 A HA -0.043 4.263 4.320 -0.023 0.000 0.217 254 A C 2.378 180.025 177.584 0.105 0.000 1.191 254 A CA 1.807 53.871 52.037 0.045 0.000 0.623 254 A CB -0.513 18.485 19.000 -0.004 0.000 0.826 254 A HN 0.331 nan 8.150 nan 0.000 0.444 255 R N -0.586 119.928 120.500 0.024 0.000 2.083 255 R HA -0.189 4.138 4.340 -0.023 0.000 0.237 255 R C 2.421 178.850 176.300 0.214 0.000 1.137 255 R CA 2.023 58.201 56.100 0.129 0.000 0.951 255 R CB -0.251 30.058 30.300 0.016 0.000 0.851 255 R HN 0.630 nan 8.270 nan 0.000 0.434 256 K N 0.393 120.905 120.400 0.185 0.000 2.097 256 K HA -0.164 4.142 4.320 -0.023 0.000 0.206 256 K C 2.061 178.800 176.600 0.232 0.000 1.049 256 K CA 1.130 57.572 56.287 0.258 0.000 0.933 256 K CB -0.125 32.565 32.500 0.316 0.000 0.717 256 K HN 0.057 nan 8.250 nan 0.000 0.442 257 L N 0.704 121.949 121.223 0.037 0.000 2.027 257 L HA -0.117 4.210 4.340 -0.023 0.000 0.206 257 L C 1.960 178.699 176.870 -0.217 0.000 1.074 257 L CA 1.401 55.984 54.840 -0.429 0.000 0.745 257 L CB -0.343 41.455 42.059 -0.435 0.000 0.898 257 L HN -0.005 nan 8.230 nan 0.000 0.433 258 V N -0.413 119.450 119.914 -0.085 0.000 2.358 258 V HA -0.293 3.814 4.120 -0.023 0.000 0.246 258 V C 2.584 178.535 176.094 -0.239 0.000 1.047 258 V CA 1.839 64.031 62.300 -0.180 0.000 1.035 258 V CB -0.606 31.048 31.823 -0.283 0.000 0.658 258 V HN 0.598 nan 8.190 nan 0.000 0.452 259 Q N 0.354 120.131 119.800 -0.038 0.000 2.020 259 Q HA -0.186 4.140 4.340 -0.023 0.000 0.202 259 Q C 2.206 178.341 176.000 0.225 0.000 0.982 259 Q CA 2.718 58.639 55.803 0.196 0.000 0.838 259 Q CB -0.689 28.251 28.738 0.338 0.000 0.899 259 Q HN 0.616 nan 8.270 nan 0.000 0.423 260 T N -0.080 114.606 114.554 0.220 0.000 2.684 260 T HA -0.172 4.164 4.350 -0.023 0.000 0.267 260 T C 1.787 176.629 174.700 0.237 0.000 1.036 260 T CA 1.832 64.104 62.100 0.286 0.000 1.148 260 T CB -0.777 68.296 68.868 0.342 0.000 0.863 260 T HN 0.424 nan 8.240 nan 0.000 0.436 261 T N 0.973 115.602 114.554 0.125 0.000 2.665 261 T HA -0.157 4.179 4.350 -0.023 0.000 0.268 261 T C 1.621 176.413 174.700 0.154 0.000 1.035 261 T CA 1.498 63.686 62.100 0.146 0.000 1.151 261 T CB -0.537 68.429 68.868 0.164 0.000 0.862 261 T HN 0.452 nan 8.240 nan 0.000 0.438 262 Y N 1.937 122.161 120.300 -0.126 0.000 2.145 262 Y HA -0.123 4.413 4.550 -0.023 0.000 0.286 262 Y C 2.318 178.134 175.900 -0.139 0.000 1.145 262 Y CA 1.387 59.224 58.100 -0.439 0.000 1.148 262 Y CB -0.416 37.671 38.460 -0.620 0.000 0.981 262 Y HN 0.312 nan 8.280 nan 0.000 0.507 263 E N -0.971 119.203 120.200 -0.044 0.000 2.085 263 E HA -0.283 4.053 4.350 -0.023 0.000 0.194 263 E C 2.368 178.862 176.600 -0.177 0.000 0.994 263 E CA 1.614 57.932 56.400 -0.136 0.000 0.801 263 E CB -0.534 29.180 29.700 0.024 0.000 0.743 263 E HN 0.467 nan 8.360 nan 0.000 0.453 264 C N 0.530 119.846 119.300 0.027 0.000 2.401 264 C HA -0.157 4.290 4.460 -0.023 0.000 0.276 264 C C 2.650 177.612 174.990 -0.047 0.000 1.233 264 C CA 0.574 59.622 59.018 0.051 0.000 1.753 264 C CB -0.856 26.967 27.740 0.138 0.000 2.029 264 C HN 0.433 nan 8.230 nan 0.000 0.478 265 L N 0.240 121.403 121.223 -0.100 0.000 2.027 265 L HA -0.077 4.250 4.340 -0.023 0.000 0.206 265 L C 2.317 179.077 176.870 -0.184 0.000 1.074 265 L CA 2.118 56.891 54.840 -0.113 0.000 0.745 265 L CB -0.643 41.352 42.059 -0.107 0.000 0.898 265 L HN 0.173 nan 8.230 nan 0.000 0.433 266 M N -0.994 118.388 119.600 -0.364 0.000 2.319 266 M HA -0.128 4.338 4.480 -0.023 0.000 0.265 266 M C 2.204 178.389 176.300 -0.192 0.000 1.068 266 M CA 1.347 56.451 55.300 -0.326 0.000 1.118 266 M CB -1.112 31.195 32.600 -0.489 0.000 1.395 266 M HN 0.446 nan 8.290 nan 0.000 0.435 267 Q N -0.368 119.324 119.800 -0.180 0.000 2.172 267 Q HA -0.017 4.309 4.340 -0.023 0.000 0.200 267 Q C 2.206 178.168 176.000 -0.065 0.000 0.964 267 Q CA 1.461 57.188 55.803 -0.128 0.000 0.855 267 Q CB -0.151 28.492 28.738 -0.160 0.000 0.918 267 Q HN 0.552 nan 8.270 nan 0.000 0.444 268 A N 1.046 123.843 122.820 -0.038 0.000 1.897 268 A HA -0.140 4.166 4.320 -0.023 0.000 0.215 268 A C 1.968 179.565 177.584 0.022 0.000 1.181 268 A CA 0.869 52.918 52.037 0.019 0.000 0.620 268 A CB -0.337 18.705 19.000 0.070 0.000 0.821 268 A HN 0.206 nan 8.150 nan 0.000 0.443 269 I N 0.767 121.329 120.570 -0.013 0.000 2.208 269 I HA -0.230 3.926 4.170 -0.023 0.000 0.245 269 I C 2.021 178.121 176.117 -0.028 0.000 1.097 269 I CA 1.479 62.765 61.300 -0.024 0.000 1.363 269 I CB -1.488 36.471 38.000 -0.067 0.000 1.051 269 I HN 0.362 nan 8.210 nan 0.000 0.413 270 D N 0.764 121.136 120.400 -0.047 0.000 2.190 270 D HA -0.149 4.477 4.640 -0.023 0.000 0.200 270 D C 1.971 178.255 176.300 -0.027 0.000 0.992 270 D CA 1.536 55.508 54.000 -0.046 0.000 0.854 270 D CB 0.372 41.136 40.800 -0.059 0.000 0.936 270 D HN 0.359 nan 8.370 nan 0.000 0.462 271 A N 0.183 122.994 122.820 -0.014 0.000 2.178 271 A HA 0.090 4.396 4.320 -0.023 0.000 0.211 271 A C 1.043 178.626 177.584 -0.001 0.000 1.157 271 A CA -0.064 51.968 52.037 -0.009 0.000 0.780 271 A CB 0.297 19.294 19.000 -0.005 0.000 0.828 271 A HN 0.015 nan 8.150 nan 0.000 0.476 272 V N 2.200 122.129 119.914 0.024 0.000 2.479 272 V HA 0.326 4.432 4.120 -0.023 0.000 0.281 272 V C 0.157 176.262 176.094 0.018 0.000 1.031 272 V CA 0.496 62.828 62.300 0.054 0.000 1.038 272 V CB -0.180 31.718 31.823 0.126 0.000 0.981 272 V HN 0.710 nan 8.190 nan 0.000 0.478 273 K N 4.326 124.723 120.400 -0.005 0.000 2.660 273 K HA 0.471 4.778 4.320 -0.023 0.000 0.285 273 K C -3.407 173.162 176.600 -0.050 0.000 0.997 273 K CA -1.955 54.320 56.287 -0.020 0.000 0.861 273 K CB 1.370 33.854 32.500 -0.026 0.000 1.469 273 K HN 0.188 nan 8.250 nan 0.000 0.395 274 P HA -0.011 nan 4.420 nan 0.000 0.263 274 P C 0.659 177.913 177.300 -0.076 0.000 1.175 274 P CA 1.999 65.053 63.100 -0.076 0.000 0.761 274 P CB 0.491 32.152 31.700 -0.065 0.000 0.794 275 G N 0.892 109.638 108.800 -0.090 0.000 2.258 275 G HA2 -0.212 3.734 3.960 -0.023 0.000 0.233 275 G HA3 -0.212 3.734 3.960 -0.023 0.000 0.233 275 G C 0.083 174.930 174.900 -0.089 0.000 1.006 275 G CA -0.136 44.919 45.100 -0.075 0.000 0.620 275 G HN 0.542 nan 8.290 nan 0.000 0.511 276 V N 2.715 122.555 119.914 -0.123 0.000 2.583 276 V HA 0.436 4.543 4.120 -0.023 0.000 0.287 276 V C 1.191 177.160 176.094 -0.210 0.000 1.051 276 V CA -0.486 61.731 62.300 -0.138 0.000 1.010 276 V CB 1.287 33.033 31.823 -0.128 0.000 0.988 276 V HN 0.397 nan 8.190 nan 0.000 0.478 277 R N 2.657 123.069 120.500 -0.147 0.000 2.539 277 R HA 0.190 4.516 4.340 -0.023 0.000 0.275 277 R C 0.338 176.529 176.300 -0.182 0.000 1.077 277 R CA -0.236 55.785 56.100 -0.132 0.000 1.097 277 R CB 0.539 30.807 30.300 -0.053 0.000 1.018 277 R HN 0.673 nan 8.270 nan 0.000 0.483 278 Y N 1.696 121.932 120.300 -0.107 0.000 2.352 278 Y HA -0.173 4.364 4.550 -0.023 0.000 0.292 278 Y C 2.389 178.213 175.900 -0.127 0.000 1.136 278 Y CA 1.448 59.451 58.100 -0.162 0.000 1.227 278 Y CB -0.170 38.145 38.460 -0.241 0.000 0.991 278 Y HN 0.563 nan 8.280 nan 0.000 0.545 279 R N 0.182 120.693 120.500 0.019 0.000 2.280 279 R HA -0.128 4.198 4.340 -0.023 0.000 0.207 279 R C 1.644 177.918 176.300 -0.044 0.000 1.043 279 R CA 1.402 57.479 56.100 -0.038 0.000 1.006 279 R CB -0.280 29.996 30.300 -0.040 0.000 0.885 279 R HN 0.182 nan 8.270 nan 0.000 0.467 280 E N 1.874 122.053 120.200 -0.034 0.000 2.152 280 E HA -0.078 4.259 4.350 -0.023 0.000 0.192 280 E C 1.866 178.462 176.600 -0.007 0.000 0.983 280 E CA 1.064 57.449 56.400 -0.026 0.000 0.818 280 E CB -0.195 29.484 29.700 -0.034 0.000 0.758 280 E HN 0.469 nan 8.360 nan 0.000 0.467 281 L N -0.259 120.969 121.223 0.009 0.000 2.043 281 L HA -0.139 4.188 4.340 -0.023 0.000 0.212 281 L C 2.513 179.414 176.870 0.052 0.000 1.075 281 L CA 1.424 56.295 54.840 0.052 0.000 0.752 281 L CB -0.993 41.135 42.059 0.116 0.000 0.891 281 L HN 0.326 nan 8.230 nan 0.000 0.432 282 G N -0.096 108.706 108.800 0.003 0.000 2.442 282 G HA2 -0.260 3.686 3.960 -0.023 0.000 0.219 282 G HA3 -0.260 3.686 3.960 -0.023 0.000 0.219 282 G C 1.409 176.326 174.900 0.028 0.000 1.141 282 G CA 0.742 45.835 45.100 -0.012 0.000 0.763 282 G HN 0.342 nan 8.290 nan 0.000 0.554 283 N N 0.735 119.444 118.700 0.014 0.000 2.120 283 N HA -0.065 4.662 4.740 -0.023 0.000 0.188 283 N C 2.222 177.762 175.510 0.050 0.000 1.024 283 N CA 0.959 54.028 53.050 0.031 0.000 0.852 283 N CB -0.259 38.238 38.487 0.016 0.000 1.003 283 N HN 0.366 nan 8.380 nan 0.000 0.424 284 I N 1.026 121.625 120.570 0.047 0.000 2.202 284 I HA -0.190 3.967 4.170 -0.023 0.000 0.242 284 I C 2.126 178.296 176.117 0.089 0.000 1.091 284 I CA 0.778 62.111 61.300 0.055 0.000 1.368 284 I CB -0.191 37.829 38.000 0.034 0.000 1.058 284 I HN 0.012 nan 8.210 nan 0.000 0.410 285 I N 0.202 120.831 120.570 0.098 0.000 2.127 285 I HA -0.360 3.797 4.170 -0.023 0.000 0.241 285 I C 2.711 178.921 176.117 0.155 0.000 1.075 285 I CA 1.664 63.043 61.300 0.133 0.000 1.334 285 I CB -0.438 37.651 38.000 0.147 0.000 1.040 285 I HN 0.337 nan 8.210 nan 0.000 0.405 286 Q N 1.149 121.031 119.800 0.137 0.000 2.124 286 Q HA -0.259 4.067 4.340 -0.023 0.000 0.202 286 Q C 2.274 178.344 176.000 0.117 0.000 0.977 286 Q CA 1.543 57.426 55.803 0.133 0.000 0.850 286 Q CB 0.009 28.819 28.738 0.120 0.000 0.901 286 Q HN 0.328 nan 8.270 nan 0.000 0.429 287 K N -0.653 119.813 120.400 0.110 0.000 2.032 287 K HA -0.273 4.034 4.320 -0.023 0.000 0.209 287 K C 2.003 178.684 176.600 0.134 0.000 1.048 287 K CA 1.884 58.231 56.287 0.100 0.000 0.927 287 K CB -0.222 32.331 32.500 0.088 0.000 0.712 287 K HN 0.308 nan 8.250 nan 0.000 0.441 288 H N -0.162 118.946 119.070 0.063 0.000 2.363 288 H HA 0.052 4.594 4.556 -0.022 0.000 0.301 288 H C 1.670 177.064 175.328 0.110 0.000 1.074 288 H CA 1.796 57.888 56.048 0.073 0.000 1.354 288 H CB -0.159 29.643 29.762 0.067 0.000 1.397 288 H HN 0.331 nan 8.280 nan 0.000 0.516 289 A N 0.222 123.113 122.820 0.118 0.000 1.877 289 A HA -0.246 4.061 4.320 -0.023 0.000 0.216 289 A C 2.343 179.974 177.584 0.078 0.000 1.186 289 A CA 1.880 54.003 52.037 0.144 0.000 0.620 289 A CB -0.798 18.328 19.000 0.209 0.000 0.822 289 A HN 0.611 nan 8.150 nan 0.000 0.443 290 Q N -0.710 119.125 119.800 0.058 0.000 2.061 290 Q HA -0.128 4.199 4.340 -0.023 0.000 0.204 290 Q C 2.173 178.144 176.000 -0.049 0.000 0.984 290 Q CA 1.785 57.600 55.803 0.020 0.000 0.846 290 Q CB -0.411 28.348 28.738 0.036 0.000 0.902 290 Q HN 0.632 nan 8.270 nan 0.000 0.421 291 A N 0.539 123.326 122.820 -0.055 0.000 2.084 291 A HA -0.180 4.126 4.320 -0.023 0.000 0.221 291 A C 1.433 178.921 177.584 -0.160 0.000 1.161 291 A CA 1.581 53.568 52.037 -0.084 0.000 0.653 291 A CB -0.320 18.648 19.000 -0.054 0.000 0.802 291 A HN 0.419 nan 8.150 nan 0.000 0.457 292 N N -1.538 117.020 118.700 -0.237 0.000 2.214 292 N HA 0.209 4.935 4.740 -0.023 0.000 0.214 292 N C 1.002 176.067 175.510 -0.741 0.000 1.132 292 N CA 0.845 53.658 53.050 -0.395 0.000 0.856 292 N CB 0.798 39.097 38.487 -0.313 0.000 1.020 292 N HN 0.581 nan 8.380 nan 0.000 0.509 293 G N 0.610 109.135 108.800 -0.457 0.000 2.176 293 G HA2 -0.262 3.685 3.960 -0.023 0.000 0.253 293 G HA3 -0.262 3.685 3.960 -0.023 0.000 0.253 293 G C -0.129 174.592 174.900 -0.298 0.000 0.979 293 G CA -0.037 44.819 45.100 -0.406 0.000 0.641 293 G HN 0.213 nan 8.290 nan 0.000 0.530 294 F N 1.696 121.656 119.950 0.017 0.000 2.440 294 F HA 0.755 5.268 4.527 -0.023 0.000 0.328 294 F C 0.976 176.816 175.800 0.066 0.000 1.070 294 F CA -0.906 57.118 58.000 0.041 0.000 1.011 294 F CB 1.617 40.638 39.000 0.034 0.000 1.226 294 F HN 0.271 nan 8.300 nan 0.000 0.491 295 S N -0.166 115.723 115.700 0.315 0.000 2.681 295 S HA 0.857 5.313 4.470 -0.023 0.000 0.299 295 S C -1.099 173.643 174.600 0.238 0.000 1.113 295 S CA -0.804 57.549 58.200 0.255 0.000 1.013 295 S CB 1.713 65.090 63.200 0.294 0.000 1.076 295 S HN 0.345 nan 8.310 nan 0.000 0.534 296 V N 1.959 122.009 119.914 0.228 0.000 2.384 296 V HA 0.356 4.463 4.120 -0.023 0.000 0.287 296 V C 0.004 176.258 176.094 0.266 0.000 1.020 296 V CA -0.892 61.541 62.300 0.223 0.000 0.850 296 V CB 1.374 33.328 31.823 0.219 0.000 0.987 296 V HN 0.835 nan 8.190 nan 0.000 0.436 297 V N 6.279 126.367 119.914 0.291 0.000 2.763 297 V HA 0.105 4.211 4.120 -0.023 0.000 0.306 297 V C 1.320 177.616 176.094 0.337 0.000 1.059 297 V CA 0.536 63.048 62.300 0.354 0.000 1.138 297 V CB 0.693 32.696 31.823 0.300 0.000 0.940 297 V HN 0.885 nan 8.190 nan 0.000 0.489 298 R N 1.550 122.231 120.500 0.301 0.000 2.344 298 R HA 0.106 4.432 4.340 -0.023 0.000 0.209 298 R C 1.745 178.127 176.300 0.137 0.000 0.886 298 R CA 0.368 56.513 56.100 0.075 0.000 1.040 298 R CB 0.235 30.182 30.300 -0.589 0.000 1.114 298 R HN 0.683 nan 8.270 nan 0.000 0.547 299 S N -0.058 115.722 115.700 0.133 0.000 2.558 299 S HA 0.115 4.572 4.470 -0.023 0.000 0.217 299 S C -0.434 173.905 174.600 -0.436 0.000 0.975 299 S CA 0.499 58.610 58.200 -0.149 0.000 0.912 299 S CB 0.073 63.111 63.200 -0.271 0.000 0.776 299 S HN 0.151 nan 8.310 nan 0.000 0.526 300 Y N -0.295 120.070 120.300 0.107 0.000 2.462 300 Y HA 0.559 5.095 4.550 -0.024 0.000 0.346 300 Y C 0.084 176.053 175.900 0.115 0.000 0.976 300 Y CA -1.229 56.916 58.100 0.075 0.000 1.044 300 Y CB 1.260 39.736 38.460 0.028 0.000 1.230 300 Y HN -0.013 nan 8.280 nan 0.000 0.455 301 C N 0.384 119.804 119.300 0.201 0.000 3.154 301 C HA 0.833 5.280 4.460 -0.023 0.000 0.312 301 C C 0.827 175.939 174.990 0.203 0.000 1.349 301 C CA -1.081 57.943 59.018 0.011 0.000 1.518 301 C CB 1.584 29.264 27.740 -0.100 0.000 1.934 301 C HN 1.078 nan 8.230 nan 0.000 0.462 302 G N -0.444 108.406 108.800 0.083 0.000 2.651 302 G HA2 0.576 4.523 3.960 -0.023 0.000 0.260 302 G HA3 0.576 4.523 3.960 -0.023 0.000 0.260 302 G C -0.868 174.173 174.900 0.236 0.000 1.216 302 G CA 0.120 45.385 45.100 0.274 0.000 0.913 302 G HN 1.095 nan 8.290 nan 0.000 0.535 303 H N -3.530 115.655 119.070 0.191 0.000 3.042 303 H HA 0.586 5.129 4.556 -0.022 0.000 0.346 303 H C 0.148 175.562 175.328 0.144 0.000 1.294 303 H CA -0.677 55.442 56.048 0.120 0.000 1.141 303 H CB 0.585 30.443 29.762 0.160 0.000 1.872 303 H HN 0.807 nan 8.280 nan 0.000 0.541 304 G N 0.389 109.273 108.800 0.141 0.000 2.594 304 G HA2 0.433 4.380 3.960 -0.023 0.000 0.243 304 G HA3 0.433 4.380 3.960 -0.023 0.000 0.243 304 G C -0.676 174.305 174.900 0.135 0.000 1.229 304 G CA -0.264 44.910 45.100 0.123 0.000 0.843 304 G HN 0.893 nan 8.290 nan 0.000 0.578 305 I N 0.657 121.268 120.570 0.068 0.000 2.743 305 I HA 0.562 4.718 4.170 -0.023 0.000 0.292 305 I C -0.172 175.972 176.117 0.045 0.000 1.343 305 I CA -0.757 60.555 61.300 0.019 0.000 1.038 305 I CB 1.674 39.782 38.000 0.179 0.000 1.311 305 I HN 1.000 nan 8.210 nan 0.000 0.426 306 H N 4.387 123.630 119.070 0.288 0.000 5.351 306 H HA 0.265 4.808 4.556 -0.022 0.000 0.088 306 H C -0.028 175.522 175.328 0.370 0.000 1.319 306 H CA -0.303 55.948 56.048 0.338 0.000 0.326 306 H CB -0.273 29.663 29.762 0.291 0.000 1.671 306 H HN 0.231 nan 8.280 nan 0.000 0.099 307 K N 0.642 121.390 120.400 0.580 0.000 2.288 307 K HA 0.226 4.533 4.320 -0.023 0.000 0.201 307 K C 0.014 176.834 176.600 0.366 0.000 1.048 307 K CA 0.683 57.151 56.287 0.302 0.000 0.956 307 K CB 0.115 32.741 32.500 0.211 0.000 0.746 307 K HN 0.130 nan 8.250 nan 0.000 0.461 308 L N -0.170 121.197 121.223 0.241 0.000 2.334 308 L HA 0.171 4.497 4.340 -0.023 0.000 0.270 308 L C 0.792 177.669 176.870 0.012 0.000 1.018 308 L CA -0.673 54.258 54.840 0.153 0.000 0.811 308 L CB 0.687 42.788 42.059 0.070 0.000 1.271 308 L HN -0.078 nan 8.230 nan 0.000 0.443 309 F N 0.785 120.480 119.950 -0.425 0.000 2.149 309 F HA 0.058 4.571 4.527 -0.022 0.000 0.294 309 F C 0.647 176.000 175.800 -0.744 0.000 1.095 309 F CA 0.690 58.165 58.000 -0.875 0.000 1.276 309 F CB -0.071 38.233 39.000 -1.160 0.000 1.023 309 F HN 0.403 nan 8.300 nan 0.000 0.480 310 H N -0.839 118.184 119.070 -0.078 0.000 2.906 310 H HA 0.482 5.025 4.556 -0.022 0.000 0.324 310 H C -0.313 174.996 175.328 -0.031 0.000 0.973 310 H CA -0.234 55.708 56.048 -0.178 0.000 1.321 310 H CB 1.659 31.167 29.762 -0.423 0.000 1.535 310 H HN -0.059 nan 8.280 nan 0.000 0.518 311 T N 1.034 115.650 114.554 0.104 0.000 2.647 311 T HA 0.725 5.061 4.350 -0.023 0.000 0.295 311 T C -0.726 173.994 174.700 0.035 0.000 1.126 311 T CA -0.307 61.823 62.100 0.050 0.000 1.040 311 T CB 0.682 69.557 68.868 0.011 0.000 1.472 311 T HN 0.634 nan 8.240 nan 0.000 0.500 312 A N 2.746 125.568 122.820 0.004 0.000 2.483 312 A HA 0.577 4.883 4.320 -0.023 0.000 0.238 312 A C -2.294 175.213 177.584 -0.128 0.000 1.070 312 A CA -0.766 51.227 52.037 -0.074 0.000 0.770 312 A CB -0.422 18.531 19.000 -0.080 0.000 1.008 312 A HN 0.621 nan 8.150 nan 0.000 0.497 313 P HA 0.201 nan 4.420 nan 0.000 0.282 313 P C -0.902 176.250 177.300 -0.247 0.000 1.259 313 P CA -0.705 62.150 63.100 -0.408 0.000 0.826 313 P CB 0.850 31.979 31.700 -0.952 0.000 1.064 314 N N 0.738 119.321 118.700 -0.196 0.000 2.472 314 N HA 0.273 4.999 4.740 -0.023 0.000 0.277 314 N C -1.111 174.297 175.510 -0.170 0.000 1.081 314 N CA -0.342 52.638 53.050 -0.116 0.000 0.973 314 N CB 0.307 38.736 38.487 -0.098 0.000 1.105 314 N HN 0.021 nan 8.380 nan 0.000 0.470 315 V N 5.630 125.462 119.914 -0.136 0.000 2.289 315 V HA 0.384 4.490 4.120 -0.023 0.000 0.272 315 V C -2.187 173.699 176.094 -0.347 0.000 1.026 315 V CA -1.613 60.587 62.300 -0.167 0.000 0.807 315 V CB 0.938 32.750 31.823 -0.018 0.000 1.044 315 V HN 0.728 nan 8.190 nan 0.000 0.443 316 P HA 0.167 nan 4.420 nan 0.000 0.269 316 P C 0.272 177.218 177.300 -0.590 0.000 1.209 316 P CA 0.057 62.794 63.100 -0.605 0.000 0.776 316 P CB 0.455 31.632 31.700 -0.872 0.000 0.876 317 H N 0.524 119.497 119.070 -0.162 0.000 2.549 317 H HA 0.127 4.669 4.556 -0.023 0.000 0.279 317 H C 0.231 175.556 175.328 -0.005 0.000 1.018 317 H CA 0.186 56.217 56.048 -0.028 0.000 1.175 317 H CB -0.386 29.427 29.762 0.086 0.000 1.485 317 H HN 0.481 nan 8.280 nan 0.000 0.543 318 Y N -0.494 119.839 120.300 0.055 0.000 2.528 318 Y HA 0.727 5.264 4.550 -0.022 0.000 0.335 318 Y C 0.196 176.088 175.900 -0.015 0.000 1.093 318 Y CA -2.001 56.103 58.100 0.006 0.000 1.134 318 Y CB 0.649 39.063 38.460 -0.077 0.000 1.253 318 Y HN -0.040 nan 8.280 nan 0.000 0.478 319 A N 2.026 124.949 122.820 0.172 0.000 2.425 319 A HA 0.302 4.608 4.320 -0.023 0.000 0.242 319 A C 0.393 178.042 177.584 0.108 0.000 1.077 319 A CA -0.338 51.753 52.037 0.090 0.000 0.781 319 A CB -0.304 18.740 19.000 0.074 0.000 1.020 319 A HN 0.944 nan 8.150 nan 0.000 0.494 320 K N -0.395 120.029 120.400 0.040 0.000 3.148 320 K HA -0.237 4.069 4.320 -0.023 0.000 0.267 320 K C -0.207 176.424 176.600 0.052 0.000 0.996 320 K CA 1.055 57.364 56.287 0.036 0.000 0.737 320 K CB -1.628 30.897 32.500 0.042 0.000 1.308 320 K HN 1.023 nan 8.250 nan 0.000 0.470 321 N N 0.060 118.745 118.700 -0.025 0.000 2.478 321 N HA 0.356 5.083 4.740 -0.023 0.000 0.275 321 N C 0.012 175.493 175.510 -0.048 0.000 1.221 321 N CA -0.977 52.041 53.050 -0.052 0.000 0.979 321 N CB 0.710 38.952 38.487 -0.409 0.000 1.202 321 N HN 0.110 nan 8.380 nan 0.000 0.564 322 K N -1.070 119.308 120.400 -0.037 0.000 2.699 322 K HA 0.549 4.855 4.320 -0.023 0.000 0.210 322 K C -0.355 176.219 176.600 -0.044 0.000 1.076 322 K CA -0.711 55.559 56.287 -0.028 0.000 1.109 322 K CB 0.223 32.718 32.500 -0.008 0.000 0.862 322 K HN 0.599 nan 8.250 nan 0.000 0.470 323 A N 0.567 123.343 122.820 -0.074 0.000 2.561 323 A HA 0.228 4.535 4.320 -0.023 0.000 0.234 323 A C -0.050 177.514 177.584 -0.033 0.000 1.055 323 A CA -0.239 51.755 52.037 -0.073 0.000 0.756 323 A CB 0.210 19.160 19.000 -0.083 0.000 0.986 323 A HN 0.251 nan 8.150 nan 0.000 0.505 324 V N 2.430 122.319 119.914 -0.043 0.000 2.407 324 V HA 0.682 4.789 4.120 -0.023 0.000 0.278 324 V C 0.794 176.892 176.094 0.007 0.000 1.037 324 V CA 1.019 63.307 62.300 -0.019 0.000 0.900 324 V CB 0.288 32.091 31.823 -0.034 0.000 0.983 324 V HN 1.985 nan 8.190 nan 0.000 0.459 325 G N 3.697 112.539 108.800 0.071 0.000 2.406 325 G HA2 0.166 4.113 3.960 -0.023 0.000 0.680 325 G HA3 0.166 4.113 3.960 -0.023 0.000 0.680 325 G C -1.570 173.481 174.900 0.253 0.000 1.338 325 G CA -0.529 44.671 45.100 0.166 0.000 0.941 325 G HN 0.744 nan 8.290 nan 0.000 0.633 326 V N 1.785 121.841 119.914 0.237 0.000 2.656 326 V HA 0.629 4.736 4.120 -0.023 0.000 0.307 326 V C 0.802 176.940 176.094 0.074 0.000 1.051 326 V CA -0.706 61.632 62.300 0.063 0.000 0.893 326 V CB 1.888 33.724 31.823 0.022 0.000 0.999 326 V HN 0.867 nan 8.190 nan 0.000 0.426 327 M N 3.983 123.407 119.600 -0.295 0.000 2.248 327 M HA 0.289 4.756 4.480 -0.023 0.000 0.345 327 M C -0.159 176.046 176.300 -0.158 0.000 1.243 327 M CA 0.861 56.028 55.300 -0.221 0.000 1.090 327 M CB 0.242 32.621 32.600 -0.367 0.000 1.683 327 M HN 0.496 nan 8.290 nan 0.000 0.450 328 K N 1.094 121.257 120.400 -0.394 0.000 2.468 328 K HA 0.291 4.598 4.320 -0.023 0.000 0.252 328 K C -0.830 175.540 176.600 -0.383 0.000 0.932 328 K CA -0.613 55.380 56.287 -0.491 0.000 0.794 328 K CB 2.183 34.271 32.500 -0.687 0.000 1.241 328 K HN 0.667 nan 8.250 nan 0.000 0.428 329 S N 1.007 116.601 115.700 -0.176 0.000 2.593 329 S HA 0.171 4.628 4.470 -0.023 0.000 0.300 329 S C 1.112 175.672 174.600 -0.066 0.000 1.267 329 S CA 1.770 59.922 58.200 -0.079 0.000 1.065 329 S CB -0.254 62.915 63.200 -0.051 0.000 0.807 329 S HN 0.897 nan 8.310 nan 0.000 0.499 330 G N 3.565 112.377 108.800 0.020 0.000 2.195 330 G HA2 -0.183 3.763 3.960 -0.023 0.000 0.224 330 G HA3 -0.183 3.763 3.960 -0.023 0.000 0.224 330 G C -0.003 175.026 174.900 0.215 0.000 0.990 330 G CA 0.149 45.295 45.100 0.077 0.000 0.639 330 G HN 0.869 nan 8.290 nan 0.000 0.514 331 H N -0.225 118.944 119.070 0.165 0.000 2.610 331 H HA 0.515 5.057 4.556 -0.022 0.000 0.336 331 H C -0.477 175.048 175.328 0.329 0.000 1.087 331 H CA -0.405 55.796 56.048 0.255 0.000 1.405 331 H CB 1.879 31.848 29.762 0.344 0.000 1.460 331 H HN 0.086 nan 8.280 nan 0.000 0.538 332 V N 5.532 125.721 119.914 0.458 0.000 2.531 332 V HA 0.325 4.432 4.120 -0.023 0.000 0.301 332 V C -0.701 175.651 176.094 0.430 0.000 1.034 332 V CA -0.552 61.967 62.300 0.365 0.000 0.865 332 V CB 0.788 32.771 31.823 0.268 0.000 0.995 332 V HN 0.660 nan 8.190 nan 0.000 0.424 333 F N 1.722 121.749 119.950 0.128 0.000 2.779 333 F HA 0.865 5.378 4.527 -0.023 0.000 0.316 333 F C -0.388 175.414 175.800 0.002 0.000 1.164 333 F CA -0.762 57.261 58.000 0.040 0.000 0.924 333 F CB 1.793 40.824 39.000 0.050 0.000 1.348 333 F HN 0.454 nan 8.300 nan 0.000 0.467 334 T N -0.049 114.482 114.554 -0.038 0.000 2.918 334 T HA 0.803 5.140 4.350 -0.023 0.000 0.286 334 T C -0.860 173.910 174.700 0.118 0.000 1.026 334 T CA -0.638 61.389 62.100 -0.123 0.000 1.031 334 T CB 1.596 70.300 68.868 -0.273 0.000 1.046 334 T HN 0.729 nan 8.240 nan 0.000 0.479 335 I N 2.358 122.992 120.570 0.107 0.000 2.436 335 I HA 0.410 4.566 4.170 -0.023 0.000 0.289 335 I C -0.077 176.128 176.117 0.147 0.000 1.010 335 I CA -0.729 60.730 61.300 0.264 0.000 1.098 335 I CB 1.893 40.023 38.000 0.216 0.000 1.266 335 I HN 0.942 nan 8.210 nan 0.000 0.434 336 E N 6.504 126.765 120.200 0.101 0.000 3.544 336 E HA 0.279 4.616 4.350 -0.023 0.000 0.264 336 E C -2.900 173.387 176.600 -0.520 0.000 1.225 336 E CA -1.599 54.742 56.400 -0.099 0.000 1.045 336 E CB 0.853 30.607 29.700 0.090 0.000 1.338 336 E HN 0.203 nan 8.360 nan 0.000 0.395 337 P HA 0.029 nan 4.420 nan 0.000 0.268 337 P C -0.495 176.676 177.300 -0.215 0.000 1.204 337 P CA 0.063 62.775 63.100 -0.648 0.000 0.768 337 P CB 0.831 32.342 31.700 -0.314 0.000 0.842 338 M N 4.286 123.831 119.600 -0.092 0.000 2.114 338 M HA 0.378 4.845 4.480 -0.023 0.000 0.332 338 M C -0.286 176.033 176.300 0.032 0.000 1.014 338 M CA -0.551 54.733 55.300 -0.028 0.000 0.956 338 M CB 1.169 33.781 32.600 0.020 0.000 1.551 338 M HN 0.151 nan 8.290 nan 0.000 0.427 339 I N 2.381 122.945 120.570 -0.011 0.000 2.530 339 I HA 0.504 4.661 4.170 -0.023 0.000 0.297 339 I C -0.524 175.565 176.117 -0.047 0.000 1.011 339 I CA -0.725 60.577 61.300 0.004 0.000 1.107 339 I CB 1.668 39.644 38.000 -0.040 0.000 1.285 339 I HN 0.686 nan 8.210 nan 0.000 0.436 340 C N 3.899 123.214 119.300 0.025 0.000 2.561 340 C HA 0.367 4.813 4.460 -0.023 0.000 0.319 340 C C 1.831 176.878 174.990 0.094 0.000 1.198 340 C CA -0.649 58.384 59.018 0.025 0.000 1.665 340 C CB 1.774 29.564 27.740 0.083 0.000 2.258 340 C HN 0.863 nan 8.230 nan 0.000 0.493 341 E N 0.946 121.192 120.200 0.076 0.000 2.051 341 E HA -0.073 4.264 4.350 -0.023 0.000 0.192 341 E C 1.537 178.280 176.600 0.237 0.000 0.991 341 E CA 1.681 58.223 56.400 0.237 0.000 0.799 341 E CB 0.093 29.878 29.700 0.141 0.000 0.748 341 E HN 0.904 nan 8.360 nan 0.000 0.449 342 G N -0.110 108.773 108.800 0.139 0.000 3.329 342 G HA2 0.375 4.322 3.960 -0.023 0.000 0.180 342 G HA3 0.375 4.322 3.960 -0.023 0.000 0.180 342 G C 0.278 175.243 174.900 0.108 0.000 1.640 342 G CA 0.008 45.171 45.100 0.105 0.000 1.018 342 G HN 0.321 nan 8.290 nan 0.000 0.581 343 G N -1.087 107.744 108.800 0.052 0.000 2.634 343 G HA2 0.339 4.286 3.960 -0.023 0.000 0.255 343 G HA3 0.339 4.286 3.960 -0.023 0.000 0.255 343 G C 0.756 175.679 174.900 0.039 0.000 1.205 343 G CA 0.143 45.259 45.100 0.027 0.000 0.884 343 G HN 0.677 nan 8.290 nan 0.000 0.549 344 W N -0.470 120.852 121.300 0.037 0.000 3.003 344 W HA 0.173 4.823 4.660 -0.017 0.000 0.257 344 W C -0.152 176.385 176.519 0.030 0.000 1.308 344 W CA -0.476 56.891 57.345 0.037 0.000 1.529 344 W CB -0.381 29.093 29.460 0.023 0.000 1.115 344 W HN 0.323 nan 8.180 nan 0.000 0.659 345 Q N 3.122 122.350 119.800 -0.952 0.000 2.330 345 Q HA 0.033 4.360 4.340 -0.023 0.000 0.279 345 Q C 0.201 176.022 176.000 -0.298 0.000 1.024 345 Q CA 0.930 56.188 55.803 -0.908 0.000 0.900 345 Q CB 0.653 28.891 28.738 -0.834 0.000 1.221 345 Q HN 0.161 nan 8.270 nan 0.000 0.396 346 D N 0.761 121.068 120.400 -0.154 0.000 2.419 346 D HA 0.436 5.063 4.640 -0.023 0.000 0.234 346 D C -0.595 175.715 176.300 0.016 0.000 1.014 346 D CA -0.778 53.223 54.000 0.002 0.000 0.919 346 D CB 1.907 42.791 40.800 0.140 0.000 1.366 346 D HN 0.686 nan 8.370 nan 0.000 0.490 347 E N -0.620 119.618 120.200 0.064 0.000 2.446 347 E HA 0.523 4.859 4.350 -0.023 0.000 0.276 347 E C -1.351 175.319 176.600 0.115 0.000 0.969 347 E CA -0.928 55.527 56.400 0.091 0.000 0.800 347 E CB 1.654 31.427 29.700 0.121 0.000 1.341 347 E HN 0.292 nan 8.360 nan 0.000 0.460 348 T N 1.025 115.643 114.554 0.107 0.000 2.779 348 T HA 0.246 4.583 4.350 -0.023 0.000 0.280 348 T C -0.776 173.974 174.700 0.083 0.000 0.987 348 T CA -0.649 61.506 62.100 0.091 0.000 0.966 348 T CB 0.272 69.175 68.868 0.058 0.000 0.933 348 T HN 0.291 nan 8.240 nan 0.000 0.442 349 W N 3.234 124.469 121.300 -0.109 0.000 2.160 349 W HA 0.214 4.869 4.660 -0.008 0.000 0.352 349 W C -1.657 174.646 176.519 -0.360 0.000 1.288 349 W CA -1.682 55.458 57.345 -0.343 0.000 1.279 349 W CB -0.505 28.942 29.460 -0.021 0.000 1.181 349 W HN 0.547 nan 8.180 nan 0.000 0.593 350 P HA -0.196 nan 4.420 nan 0.000 0.221 350 P C 0.827 178.137 177.300 0.018 0.000 1.145 350 P CA 1.948 64.931 63.100 -0.195 0.000 0.795 350 P CB 0.072 31.626 31.700 -0.243 0.000 0.775 351 D N -1.785 118.721 120.400 0.178 0.000 2.392 351 D HA 0.009 4.636 4.640 -0.023 0.000 0.228 351 D C 1.504 177.910 176.300 0.176 0.000 1.003 351 D CA 0.909 55.057 54.000 0.247 0.000 0.917 351 D CB -1.152 39.899 40.800 0.418 0.000 0.890 351 D HN 0.203 nan 8.370 nan 0.000 0.532 352 G N -1.173 107.662 108.800 0.059 0.000 2.179 352 G HA2 -0.332 3.614 3.960 -0.023 0.000 0.260 352 G HA3 -0.332 3.614 3.960 -0.023 0.000 0.260 352 G C 0.611 175.336 174.900 -0.292 0.000 0.977 352 G CA 0.398 45.409 45.100 -0.149 0.000 0.641 352 G HN 0.439 nan 8.290 nan 0.000 0.533 353 W N -0.319 121.081 121.300 0.166 0.000 3.772 353 W HA 0.316 4.962 4.660 -0.024 0.000 0.224 353 W C 1.174 177.794 176.519 0.167 0.000 1.009 353 W CA 0.546 58.015 57.345 0.207 0.000 1.889 353 W CB 0.003 29.637 29.460 0.290 0.000 0.909 353 W HN 0.130 nan 8.180 nan 0.000 0.794 354 T N 2.553 117.317 114.554 0.349 0.000 2.793 354 T HA 0.360 4.697 4.350 -0.023 0.000 0.289 354 T C 0.037 174.666 174.700 -0.118 0.000 0.956 354 T CA 0.128 62.231 62.100 0.005 0.000 1.177 354 T CB 0.377 69.051 68.868 -0.323 0.000 0.897 354 T HN 0.093 nan 8.240 nan 0.000 0.533 355 A N 3.897 126.628 122.820 -0.148 0.000 2.276 355 A HA 0.714 5.020 4.320 -0.023 0.000 0.316 355 A C 0.170 177.637 177.584 -0.195 0.000 1.229 355 A CA -0.736 51.233 52.037 -0.114 0.000 0.851 355 A CB 0.498 19.386 19.000 -0.187 0.000 1.165 355 A HN 0.863 nan 8.150 nan 0.000 0.513 356 V N 0.118 119.961 119.914 -0.118 0.000 3.102 356 V HA 0.844 4.951 4.120 -0.023 0.000 0.312 356 V C 0.185 176.279 176.094 0.001 0.000 1.135 356 V CA -0.434 61.809 62.300 -0.095 0.000 1.022 356 V CB 1.220 33.004 31.823 -0.065 0.000 1.056 356 V HN 1.049 nan 8.190 nan 0.000 0.436 357 T N -0.006 114.550 114.554 0.005 0.000 2.916 357 T HA 0.303 4.640 4.350 -0.023 0.000 0.303 357 T C 0.966 175.680 174.700 0.022 0.000 1.025 357 T CA -0.266 61.838 62.100 0.006 0.000 1.142 357 T CB 0.542 69.414 68.868 0.007 0.000 0.947 357 T HN 0.786 nan 8.240 nan 0.000 0.544 358 R N 1.619 122.107 120.500 -0.021 0.000 2.189 358 R HA -0.055 4.272 4.340 -0.023 0.000 0.223 358 R C 1.251 177.547 176.300 -0.006 0.000 1.092 358 R CA 1.356 57.449 56.100 -0.011 0.000 0.989 358 R CB -0.216 30.041 30.300 -0.073 0.000 0.876 358 R HN 0.833 nan 8.270 nan 0.000 0.457 359 D N -0.972 119.419 120.400 -0.015 0.000 2.349 359 D HA 0.047 4.674 4.640 -0.023 0.000 0.214 359 D C 1.144 177.459 176.300 0.024 0.000 1.063 359 D CA 0.639 54.637 54.000 -0.003 0.000 0.847 359 D CB 0.211 41.003 40.800 -0.014 0.000 0.933 359 D HN 0.204 nan 8.370 nan 0.000 0.513 360 G N 0.225 109.051 108.800 0.044 0.000 2.162 360 G HA2 -0.344 3.602 3.960 -0.023 0.000 0.260 360 G HA3 -0.344 3.602 3.960 -0.023 0.000 0.260 360 G C 0.279 175.208 174.900 0.050 0.000 0.976 360 G CA 0.494 45.632 45.100 0.064 0.000 0.655 360 G HN 0.496 nan 8.290 nan 0.000 0.533 361 K N -0.180 120.242 120.400 0.037 0.000 2.127 361 K HA 0.609 4.915 4.320 -0.023 0.000 0.240 361 K C 1.093 177.707 176.600 0.024 0.000 1.024 361 K CA -0.766 55.543 56.287 0.036 0.000 0.918 361 K CB 0.602 33.129 32.500 0.045 0.000 1.108 361 K HN 0.250 nan 8.250 nan 0.000 0.485 362 R N 0.183 120.694 120.500 0.018 0.000 2.582 362 R HA 0.216 4.542 4.340 -0.023 0.000 0.271 362 R C -0.270 176.006 176.300 -0.040 0.000 1.078 362 R CA -0.135 55.959 56.100 -0.010 0.000 1.127 362 R CB 1.281 31.575 30.300 -0.010 0.000 1.038 362 R HN 0.392 nan 8.270 nan 0.000 0.500 363 S N -0.227 115.433 115.700 -0.067 0.000 2.549 363 S HA 0.792 5.248 4.470 -0.023 0.000 0.280 363 S C -1.576 172.942 174.600 -0.137 0.000 1.109 363 S CA -0.501 57.642 58.200 -0.095 0.000 0.905 363 S CB 1.776 64.932 63.200 -0.073 0.000 1.081 363 S HN 0.690 nan 8.310 nan 0.000 0.477 364 A N 2.372 125.092 122.820 -0.167 0.000 2.527 364 A HA 0.884 5.190 4.320 -0.023 0.000 0.293 364 A C -1.129 176.321 177.584 -0.224 0.000 1.117 364 A CA -0.617 51.285 52.037 -0.225 0.000 0.723 364 A CB 1.936 20.801 19.000 -0.226 0.000 1.313 364 A HN 0.800 nan 8.150 nan 0.000 0.411 365 Q N -0.012 119.571 119.800 -0.361 0.000 2.435 365 Q HA 0.703 5.030 4.340 -0.023 0.000 0.282 365 Q C -2.242 173.423 176.000 -0.559 0.000 1.020 365 Q CA -0.451 55.173 55.803 -0.298 0.000 0.820 365 Q CB 1.722 30.312 28.738 -0.245 0.000 1.436 365 Q HN 0.648 nan 8.270 nan 0.000 0.395 366 F N 0.607 120.475 119.950 -0.135 0.000 2.599 366 F HA 0.561 5.075 4.527 -0.022 0.000 0.311 366 F C -0.548 175.177 175.800 -0.125 0.000 1.076 366 F CA -0.546 57.384 58.000 -0.116 0.000 0.937 366 F CB 2.469 41.471 39.000 0.005 0.000 1.282 366 F HN 0.583 nan 8.300 nan 0.000 0.460 367 E N 1.335 121.541 120.200 0.009 0.000 2.352 367 E HA 0.367 4.703 4.350 -0.023 0.000 0.280 367 E C -2.016 174.491 176.600 -0.156 0.000 0.930 367 E CA -0.655 55.727 56.400 -0.031 0.000 0.765 367 E CB 1.588 31.290 29.700 0.002 0.000 1.219 367 E HN 0.629 nan 8.360 nan 0.000 0.434 368 H N 1.250 120.351 119.070 0.051 0.000 2.821 368 H HA 0.386 4.929 4.556 -0.022 0.000 0.373 368 H C -0.957 174.342 175.328 -0.048 0.000 1.165 368 H CA -0.516 55.543 56.048 0.018 0.000 1.154 368 H CB 2.417 32.178 29.762 -0.001 0.000 1.765 368 H HN 0.418 nan 8.280 nan 0.000 0.549 369 T N 3.924 118.547 114.554 0.114 0.000 2.767 369 T HA 0.517 4.854 4.350 -0.023 0.000 0.288 369 T C 0.274 174.927 174.700 -0.077 0.000 0.963 369 T CA -0.578 61.517 62.100 -0.009 0.000 1.019 369 T CB 0.324 69.215 68.868 0.039 0.000 0.923 369 T HN 0.205 nan 8.240 nan 0.000 0.468 370 L N 3.066 124.149 121.223 -0.233 0.000 2.341 370 L HA 0.756 5.082 4.340 -0.023 0.000 0.267 370 L C -0.983 175.789 176.870 -0.163 0.000 1.009 370 L CA -1.347 53.340 54.840 -0.255 0.000 0.819 370 L CB 1.666 43.470 42.059 -0.425 0.000 1.323 370 L HN 0.377 nan 8.230 nan 0.000 0.425 371 L N 1.912 123.097 121.223 -0.063 0.000 2.343 371 L HA 0.535 4.862 4.340 -0.023 0.000 0.278 371 L C -0.597 176.308 176.870 0.058 0.000 0.996 371 L CA -0.359 54.504 54.840 0.038 0.000 0.831 371 L CB 1.762 43.836 42.059 0.026 0.000 1.232 371 L HN 0.296 nan 8.230 nan 0.000 0.413 372 V N 4.290 124.293 119.914 0.149 0.000 2.529 372 V HA 0.373 4.479 4.120 -0.023 0.000 0.292 372 V C 0.893 177.016 176.094 0.049 0.000 1.028 372 V CA 0.431 62.802 62.300 0.119 0.000 1.074 372 V CB 0.448 32.373 31.823 0.171 0.000 0.958 372 V HN 0.960 nan 8.190 nan 0.000 0.481 373 T N 0.099 114.664 114.554 0.017 0.000 2.905 373 T HA 0.350 4.686 4.350 -0.023 0.000 0.283 373 T C 0.609 175.302 174.700 -0.012 0.000 1.031 373 T CA -0.746 61.354 62.100 -0.001 0.000 1.002 373 T CB 1.641 70.504 68.868 -0.009 0.000 1.200 373 T HN 0.471 nan 8.240 nan 0.000 0.560 374 D N 0.740 121.129 120.400 -0.017 0.000 2.264 374 D HA -0.046 4.581 4.640 -0.023 0.000 0.208 374 D C 2.084 178.372 176.300 -0.021 0.000 0.966 374 D CA 1.888 55.875 54.000 -0.021 0.000 0.864 374 D CB -0.149 40.639 40.800 -0.020 0.000 0.933 374 D HN 0.835 nan 8.370 nan 0.000 0.499 375 T N -3.572 110.970 114.554 -0.019 0.000 3.037 375 T HA 0.407 4.744 4.350 -0.023 0.000 0.251 375 T C 1.173 175.860 174.700 -0.020 0.000 1.079 375 T CA 0.762 62.850 62.100 -0.020 0.000 1.067 375 T CB 1.234 70.090 68.868 -0.020 0.000 0.948 375 T HN 0.186 nan 8.240 nan 0.000 0.496 376 G N 0.657 109.447 108.800 -0.017 0.000 2.307 376 G HA2 0.335 4.281 3.960 -0.023 0.000 0.077 376 G HA3 0.335 4.281 3.960 -0.023 0.000 0.077 376 G C -0.772 174.126 174.900 -0.005 0.000 0.867 376 G CA 0.104 45.195 45.100 -0.014 0.000 1.246 376 G HN 1.201 nan 8.290 nan 0.000 0.489 377 C N -0.531 118.759 119.300 -0.016 0.000 3.239 377 C HA 0.854 5.300 4.460 -0.023 0.000 0.317 377 C C -0.827 174.136 174.990 -0.044 0.000 1.310 377 C CA -0.584 58.423 59.018 -0.019 0.000 1.371 377 C CB 1.309 29.036 27.740 -0.021 0.000 1.714 377 C HN 0.996 nan 8.230 nan 0.000 0.473 378 E N 1.019 121.191 120.200 -0.047 0.000 2.151 378 E HA 0.600 4.937 4.350 -0.023 0.000 0.275 378 E C -1.147 175.397 176.600 -0.092 0.000 0.936 378 E CA -0.640 55.723 56.400 -0.061 0.000 0.777 378 E CB 0.948 30.623 29.700 -0.042 0.000 1.108 378 E HN 0.581 nan 8.360 nan 0.000 0.401 379 I N 6.642 127.136 120.570 -0.126 0.000 2.260 379 I HA 0.038 4.195 4.170 -0.023 0.000 0.297 379 I C 0.979 177.017 176.117 -0.132 0.000 1.143 379 I CA 0.236 61.421 61.300 -0.191 0.000 1.271 379 I CB 0.349 38.141 38.000 -0.345 0.000 1.461 379 I HN 0.724 nan 8.210 nan 0.000 0.530 380 L N 3.085 124.264 121.223 -0.073 0.000 2.127 380 L HA -0.174 4.153 4.340 -0.023 0.000 0.211 380 L C 1.863 178.740 176.870 0.012 0.000 1.089 380 L CA 1.458 56.281 54.840 -0.028 0.000 0.757 380 L CB -0.832 41.221 42.059 -0.012 0.000 0.899 380 L HN 0.709 nan 8.230 nan 0.000 0.434 381 T N -2.495 112.099 114.554 0.066 0.000 3.186 381 T HA 0.124 4.461 4.350 -0.023 0.000 0.257 381 T C 0.743 175.576 174.700 0.221 0.000 1.029 381 T CA -0.681 61.523 62.100 0.174 0.000 0.916 381 T CB -0.396 68.640 68.868 0.280 0.000 1.041 381 T HN 0.333 nan 8.240 nan 0.000 0.562 382 R N 1.214 121.736 120.500 0.037 0.000 2.640 382 R HA 0.222 4.549 4.340 -0.023 0.000 0.270 382 R C 0.116 176.468 176.300 0.087 0.000 1.024 382 R CA -0.678 55.430 56.100 0.013 0.000 1.085 382 R CB 0.643 30.880 30.300 -0.104 0.000 0.963 382 R HN 0.209 nan 8.270 nan 0.000 0.426 383 R N 2.547 123.112 120.500 0.109 0.000 2.537 383 R HA 0.030 4.357 4.340 -0.023 0.000 0.280 383 R C 0.600 176.914 176.300 0.023 0.000 1.058 383 R CA -0.083 56.059 56.100 0.070 0.000 1.057 383 R CB 0.530 30.844 30.300 0.025 0.000 0.973 383 R HN 0.829 nan 8.270 nan 0.000 0.438 384 L N 2.686 123.921 121.223 0.021 0.000 2.408 384 L HA 0.021 4.347 4.340 -0.023 0.000 0.215 384 L C 1.275 178.143 176.870 -0.004 0.000 1.081 384 L CA 0.441 55.284 54.840 0.005 0.000 0.840 384 L CB -0.001 42.064 42.059 0.009 0.000 1.002 384 L HN 0.764 nan 8.230 nan 0.000 0.468 385 D N -1.277 119.122 120.400 -0.002 0.000 2.325 385 D HA 0.012 4.639 4.640 -0.023 0.000 0.225 385 D C 0.408 176.690 176.300 -0.029 0.000 1.096 385 D CA 0.230 54.224 54.000 -0.009 0.000 0.844 385 D CB 0.774 41.577 40.800 0.004 0.000 0.925 385 D HN 0.068 nan 8.370 nan 0.000 0.513 386 S N -1.383 114.291 115.700 -0.044 0.000 2.565 386 S HA 0.489 4.945 4.470 -0.023 0.000 0.274 386 S C -0.305 174.253 174.600 -0.069 0.000 1.144 386 S CA -0.069 58.090 58.200 -0.068 0.000 0.849 386 S CB 1.195 64.328 63.200 -0.112 0.000 1.103 386 S HN 0.054 nan 8.310 nan 0.000 0.455 387 A N 2.823 125.601 122.820 -0.070 0.000 2.169 387 A HA 0.372 4.678 4.320 -0.023 0.000 0.212 387 A C 0.848 178.386 177.584 -0.076 0.000 1.153 387 A CA 0.379 52.382 52.037 -0.057 0.000 0.756 387 A CB -0.100 18.872 19.000 -0.047 0.000 0.813 387 A HN 0.679 nan 8.150 nan 0.000 0.471 388 R N -0.260 120.156 120.500 -0.140 0.000 2.854 388 R HA 0.445 4.771 4.340 -0.023 0.000 0.271 388 R C -2.913 173.196 176.300 -0.318 0.000 0.996 388 R CA -2.237 53.724 56.100 -0.232 0.000 0.961 388 R CB 1.192 31.321 30.300 -0.285 0.000 1.182 388 R HN 0.051 nan 8.270 nan 0.000 0.479 389 P HA 0.068 nan 4.420 nan 0.000 0.274 389 P C -0.193 176.897 177.300 -0.351 0.000 1.246 389 P CA -0.155 62.725 63.100 -0.366 0.000 0.795 389 P CB 0.629 32.006 31.700 -0.538 0.000 1.006 390 H N 0.402 119.487 119.070 0.025 0.000 2.387 390 H HA -0.150 4.392 4.556 -0.022 0.000 0.299 390 H C 1.698 177.053 175.328 0.045 0.000 1.099 390 H CA 2.248 58.359 56.048 0.105 0.000 1.315 390 H CB -1.026 28.961 29.762 0.375 0.000 1.380 390 H HN 0.506 nan 8.280 nan 0.000 0.513 391 F N 1.138 121.102 119.950 0.024 0.000 2.202 391 F HA -0.117 4.397 4.527 -0.021 0.000 0.301 391 F C 1.230 177.010 175.800 -0.034 0.000 1.082 391 F CA 0.369 58.263 58.000 -0.177 0.000 1.313 391 F CB -0.660 37.964 39.000 -0.628 0.000 1.024 391 F HN 0.025 nan 8.300 nan 0.000 0.495 392 M N 1.705 120.743 119.600 -0.936 0.000 3.266 392 M HA 0.622 5.088 4.480 -0.023 0.000 0.260 392 M C -0.687 175.434 176.300 -0.298 0.000 1.319 392 M CA -0.286 54.645 55.300 -0.615 0.000 1.412 392 M CB 0.017 32.069 32.600 -0.914 0.000 1.113 392 M HN 0.259 nan 8.290 nan 0.000 0.588 393 S N 0.000 115.638 115.700 -0.104 0.000 2.498 393 S HA 0.000 4.456 4.470 -0.023 0.000 0.327 393 S CA 0.000 58.171 58.200 -0.049 0.000 1.107 393 S CB 0.000 63.141 63.200 -0.099 0.000 0.593 393 S HN 0.000 nan 8.310 nan 0.000 0.517