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 1s0z_1_A DATA FIRST_RESID 120 DATA SEQUENCE LRPKLSEEQQ RIIAILLDAH HKTYDPTYSD FCQFRPPVRV NDGGGXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXSVTL DATA SEQUENCE ELSQLSMLPH LADLVSYSIQ KVIGFAKMIP GFRDLTSEDQ IVLLKSSAIE DATA SEQUENCE VIMLRSNESF TMDDMSWTCG NQDYKYRVSD VTKAGHSLEL IEPLIKFQVG DATA SEQUENCE LKKLNLHEEE HVLLMAICIV SPDRPGVQDA ALIEAIQDRL SNTLQTYIRC DATA SEQUENCE RHPPPGSHLL YAKMIQKLAD LRSLNEEHSK QYRCLSFQPE CSMKLTPLVL DATA SEQUENCE EVFG 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 120 L HA 0.000 nan 4.340 nan 0.000 0.249 120 L C 0.000 176.836 176.870 -0.057 0.000 1.165 120 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 120 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 121 R N 2.040 122.510 120.500 -0.050 0.000 2.681 121 R HA 0.312 4.654 4.340 0.004 0.000 0.277 121 R C -2.366 173.907 176.300 -0.046 0.000 1.563 121 R CA -1.381 54.685 56.100 -0.057 0.000 1.673 121 R CB 0.650 30.917 30.300 -0.055 0.000 1.258 121 R HN 0.323 nan 8.270 nan 0.000 0.650 122 P HA -0.038 nan 4.420 nan 0.000 0.266 122 P C -0.653 176.629 177.300 -0.030 0.000 1.193 122 P CA 0.095 63.176 63.100 -0.033 0.000 0.770 122 P CB 1.008 32.689 31.700 -0.031 0.000 0.836 123 K N 1.350 121.738 120.400 -0.021 0.000 2.154 123 K HA 0.314 4.636 4.320 0.004 0.000 0.264 123 K C 0.313 176.911 176.600 -0.004 0.000 1.008 123 K CA -0.790 55.488 56.287 -0.015 0.000 0.937 123 K CB 0.364 32.858 32.500 -0.010 0.000 1.002 123 K HN 0.379 nan 8.250 nan 0.000 0.469 124 L N 2.486 123.714 121.223 0.008 0.000 2.499 124 L HA -0.033 4.309 4.340 0.004 0.000 0.273 124 L C 0.908 177.792 176.870 0.023 0.000 1.195 124 L CA -0.079 54.778 54.840 0.028 0.000 0.882 124 L CB 0.347 42.443 42.059 0.061 0.000 1.133 124 L HN 0.798 nan 8.230 nan 0.000 0.483 125 S N 1.389 117.101 115.700 0.020 0.000 2.617 125 S HA 0.034 4.506 4.470 0.004 0.000 0.259 125 S C 0.886 175.499 174.600 0.021 0.000 1.301 125 S CA -0.464 57.746 58.200 0.015 0.000 0.984 125 S CB 1.161 64.368 63.200 0.011 0.000 0.954 125 S HN 0.667 nan 8.310 nan 0.000 0.572 126 E N 0.512 120.722 120.200 0.017 0.000 2.077 126 E HA -0.173 4.179 4.350 0.004 0.000 0.193 126 E C 1.983 178.595 176.600 0.020 0.000 0.989 126 E CA 1.804 58.215 56.400 0.018 0.000 0.800 126 E CB -0.373 29.335 29.700 0.014 0.000 0.746 126 E HN 0.829 nan 8.360 nan 0.000 0.452 127 E N -0.138 120.071 120.200 0.016 0.000 2.118 127 E HA -0.276 4.076 4.350 0.004 0.000 0.195 127 E C 2.036 178.647 176.600 0.019 0.000 0.992 127 E CA 1.295 57.704 56.400 0.014 0.000 0.804 127 E CB -0.029 29.677 29.700 0.010 0.000 0.741 127 E HN 0.395 nan 8.360 nan 0.000 0.458 128 Q N -0.036 119.778 119.800 0.024 0.000 2.079 128 Q HA -0.171 4.171 4.340 0.004 0.000 0.200 128 Q C 2.323 178.350 176.000 0.045 0.000 0.974 128 Q CA 1.385 57.208 55.803 0.034 0.000 0.840 128 Q CB -0.018 28.744 28.738 0.041 0.000 0.898 128 Q HN 0.375 nan 8.270 nan 0.000 0.430 129 Q N 0.265 120.095 119.800 0.049 0.000 2.096 129 Q HA -0.193 4.149 4.340 0.004 0.000 0.204 129 Q C 2.116 178.142 176.000 0.043 0.000 0.982 129 Q CA 1.247 57.085 55.803 0.058 0.000 0.850 129 Q CB -0.122 28.648 28.738 0.053 0.000 0.901 129 Q HN 0.217 nan 8.270 nan 0.000 0.422 130 R N 0.605 121.123 120.500 0.030 0.000 2.092 130 R HA -0.108 4.234 4.340 0.004 0.000 0.231 130 R C 2.071 178.379 176.300 0.014 0.000 1.119 130 R CA 0.965 57.078 56.100 0.022 0.000 0.970 130 R CB -0.120 30.190 30.300 0.016 0.000 0.864 130 R HN 0.232 nan 8.270 nan 0.000 0.440 131 I N 0.609 121.186 120.570 0.011 0.000 2.179 131 I HA -0.312 3.860 4.170 0.004 0.000 0.242 131 I C 2.246 178.359 176.117 -0.007 0.000 1.088 131 I CA 1.394 62.693 61.300 -0.002 0.000 1.357 131 I CB -0.230 37.771 38.000 0.001 0.000 1.051 131 I HN 0.220 nan 8.210 nan 0.000 0.409 132 I N 0.814 121.386 120.570 0.003 0.000 2.163 132 I HA -0.315 3.857 4.170 0.004 0.000 0.243 132 I C 2.812 178.930 176.117 0.001 0.000 1.085 132 I CA 1.471 62.765 61.300 -0.010 0.000 1.347 132 I CB -0.523 37.477 38.000 0.000 0.000 1.044 132 I HN 0.198 nan 8.210 nan 0.000 0.408 133 A N 0.854 123.687 122.820 0.021 0.000 1.940 133 A HA -0.187 4.135 4.320 0.004 0.000 0.219 133 A C 2.305 179.903 177.584 0.022 0.000 1.176 133 A CA 1.572 53.628 52.037 0.032 0.000 0.631 133 A CB -0.808 18.215 19.000 0.039 0.000 0.814 133 A HN 0.416 nan 8.150 nan 0.000 0.446 134 I N -0.533 120.041 120.570 0.006 0.000 2.252 134 I HA -0.222 3.950 4.170 0.004 0.000 0.245 134 I C 2.341 178.447 176.117 -0.017 0.000 1.102 134 I CA 0.963 62.259 61.300 -0.007 0.000 1.385 134 I CB -0.278 37.707 38.000 -0.024 0.000 1.064 134 I HN 0.301 nan 8.210 nan 0.000 0.414 135 L N 0.148 121.357 121.223 -0.022 0.000 2.056 135 L HA -0.212 4.130 4.340 0.004 0.000 0.207 135 L C 2.547 179.446 176.870 0.049 0.000 1.078 135 L CA 1.270 56.114 54.840 0.008 0.000 0.749 135 L CB -0.499 41.564 42.059 0.006 0.000 0.901 135 L HN 0.272 nan 8.230 nan 0.000 0.433 136 L N -0.212 120.995 121.223 -0.026 0.000 2.017 136 L HA -0.271 4.071 4.340 0.004 0.000 0.208 136 L C 2.227 178.937 176.870 -0.266 0.000 1.073 136 L CA 1.703 56.448 54.840 -0.159 0.000 0.745 136 L CB -0.520 41.504 42.059 -0.058 0.000 0.894 136 L HN 0.310 nan 8.230 nan 0.000 0.432 137 D N -0.278 120.107 120.400 -0.026 0.000 2.144 137 D HA -0.176 4.466 4.640 0.004 0.000 0.199 137 D C 2.135 178.485 176.300 0.083 0.000 0.984 137 D CA 1.219 55.262 54.000 0.073 0.000 0.834 137 D CB 0.164 41.012 40.800 0.079 0.000 0.955 137 D HN 0.280 nan 8.370 nan 0.000 0.465 138 A N -0.597 122.277 122.820 0.089 0.000 1.930 138 A HA -0.217 4.105 4.320 0.004 0.000 0.217 138 A C 2.210 179.977 177.584 0.306 0.000 1.175 138 A CA 1.550 53.686 52.037 0.164 0.000 0.627 138 A CB -0.992 18.057 19.000 0.082 0.000 0.815 138 A HN 0.519 nan 8.150 nan 0.000 0.443 139 H N -1.647 117.520 119.070 0.162 0.000 2.428 139 H HA -0.118 4.441 4.556 0.004 0.000 0.296 139 H C 1.662 177.055 175.328 0.108 0.000 1.062 139 H CA 1.419 57.502 56.048 0.059 0.000 1.350 139 H CB 0.013 29.710 29.762 -0.109 0.000 1.403 139 H HN 0.574 nan 8.280 nan 0.000 0.533 140 H N 0.570 119.698 119.070 0.098 0.000 2.495 140 H HA 0.010 4.568 4.556 0.003 0.000 0.287 140 H C 1.870 177.210 175.328 0.019 0.000 1.033 140 H CA 0.629 56.694 56.048 0.028 0.000 1.307 140 H CB 0.248 30.049 29.762 0.064 0.000 1.401 140 H HN 0.384 nan 8.280 nan 0.000 0.555 141 K N 0.018 120.511 120.400 0.155 0.000 2.361 141 K HA 0.009 4.332 4.320 0.004 0.000 0.196 141 K C 1.414 178.052 176.600 0.064 0.000 1.039 141 K CA 1.209 57.554 56.287 0.098 0.000 1.001 141 K CB 0.524 33.077 32.500 0.089 0.000 0.795 141 K HN 0.276 nan 8.250 nan 0.000 0.495 142 T N -3.012 111.582 114.554 0.066 0.000 3.044 142 T HA 0.073 4.425 4.350 0.004 0.000 0.260 142 T C -0.267 174.436 174.700 0.006 0.000 1.019 142 T CA -0.338 61.783 62.100 0.035 0.000 0.921 142 T CB -0.035 68.892 68.868 0.098 0.000 1.053 142 T HN 0.036 nan 8.240 nan 0.000 0.533 143 Y N 2.401 122.593 120.300 -0.179 0.000 2.426 143 Y HA 0.506 5.059 4.550 0.004 0.000 0.325 143 Y C -1.201 174.622 175.900 -0.128 0.000 0.989 143 Y CA -2.022 55.960 58.100 -0.196 0.000 1.284 143 Y CB 1.066 39.195 38.460 -0.551 0.000 1.104 143 Y HN 0.024 nan 8.280 nan 0.000 0.481 144 D N 8.255 128.516 120.400 -0.231 0.000 2.352 144 D HA 0.192 4.834 4.640 0.004 0.000 0.245 144 D C -1.855 174.146 176.300 -0.498 0.000 1.224 144 D CA -2.331 51.539 54.000 -0.217 0.000 0.879 144 D CB 1.500 42.227 40.800 -0.122 0.000 1.057 144 D HN 0.341 nan 8.370 nan 0.000 0.491 145 P HA -0.042 nan 4.420 nan 0.000 0.245 145 P C 0.789 177.639 177.300 -0.749 0.000 1.212 145 P CA 0.582 63.423 63.100 -0.431 0.000 0.774 145 P CB 0.128 31.805 31.700 -0.037 0.000 0.999 146 T N -5.727 108.452 114.554 -0.626 0.000 3.014 146 T HA 0.003 4.355 4.350 0.004 0.000 0.250 146 T C 0.710 175.164 174.700 -0.411 0.000 1.060 146 T CA -0.123 61.744 62.100 -0.387 0.000 1.040 146 T CB -1.056 67.701 68.868 -0.185 0.000 0.971 146 T HN 0.002 nan 8.240 nan 0.000 0.497 147 Y N 1.825 121.944 120.300 -0.302 0.000 3.825 147 Y HA -0.278 4.274 4.550 0.003 0.000 0.221 147 Y C 1.764 177.374 175.900 -0.483 0.000 1.195 147 Y CA 0.273 57.964 58.100 -0.681 0.000 1.699 147 Y CB -2.932 34.817 38.460 -1.185 0.000 1.531 147 Y HN 0.532 nan 8.280 nan 0.000 0.640 148 S N -1.783 113.816 115.700 -0.167 0.000 2.507 148 S HA -0.129 4.343 4.470 0.004 0.000 0.235 148 S C 1.256 175.802 174.600 -0.089 0.000 0.988 148 S CA 1.205 59.348 58.200 -0.095 0.000 0.944 148 S CB 0.133 63.295 63.200 -0.063 0.000 0.762 148 S HN 0.521 nan 8.310 nan 0.000 0.526 149 D N 0.350 120.699 120.400 -0.085 0.000 2.354 149 D HA 0.187 4.829 4.640 0.004 0.000 0.209 149 D C 0.864 176.807 176.300 -0.596 0.000 1.015 149 D CA 0.156 54.030 54.000 -0.209 0.000 0.867 149 D CB -0.262 40.453 40.800 -0.141 0.000 0.933 149 D HN 0.352 nan 8.370 nan 0.000 0.520 150 F N 1.380 120.735 119.950 -0.992 0.000 2.307 150 F HA -0.163 4.366 4.527 0.003 0.000 0.301 150 F C 2.496 177.638 175.800 -1.097 0.000 1.076 150 F CA 0.276 57.366 58.000 -1.517 0.000 1.383 150 F CB -1.244 37.052 39.000 -1.173 0.000 1.055 150 F HN 0.163 nan 8.300 nan 0.000 0.526 151 C N -1.192 117.891 119.300 -0.362 0.000 2.472 151 C HA -0.039 4.424 4.460 0.004 0.000 0.278 151 C C 2.146 177.087 174.990 -0.080 0.000 1.447 151 C CA 0.026 59.015 59.018 -0.049 0.000 1.773 151 C CB -1.580 26.200 27.740 0.067 0.000 1.793 151 C HN 0.479 nan 8.230 nan 0.000 0.544 152 Q N 0.102 119.759 119.800 -0.239 0.000 2.389 152 Q HA 0.203 4.545 4.340 0.004 0.000 0.204 152 Q C 0.453 176.497 176.000 0.073 0.000 0.944 152 Q CA 0.379 56.133 55.803 -0.082 0.000 0.908 152 Q CB -0.009 28.684 28.738 -0.075 0.000 1.002 152 Q HN 0.779 nan 8.270 nan 0.000 0.493 153 F N 1.024 120.940 119.950 -0.057 0.000 2.435 153 F HA 0.153 4.682 4.527 0.004 0.000 0.316 153 F C 1.041 176.881 175.800 0.066 0.000 1.220 153 F CA -1.021 56.939 58.000 -0.067 0.000 1.241 153 F CB 0.449 39.317 39.000 -0.221 0.000 1.234 153 F HN -0.146 nan 8.300 nan 0.000 0.569 154 R N 1.974 122.645 120.500 0.285 0.000 2.537 154 R HA 0.122 4.464 4.340 0.004 0.000 0.280 154 R C -2.283 174.224 176.300 0.344 0.000 1.058 154 R CA -1.459 54.776 56.100 0.225 0.000 1.057 154 R CB -0.018 30.368 30.300 0.143 0.000 0.973 154 R HN 0.231 nan 8.270 nan 0.000 0.438 155 P HA -0.002 nan 4.420 nan 0.000 0.266 155 P C -2.506 174.859 177.300 0.109 0.000 1.195 155 P CA -0.956 62.258 63.100 0.190 0.000 0.768 155 P CB 0.220 31.985 31.700 0.109 0.000 0.838 156 P HA 0.132 nan 4.420 nan 0.000 0.280 156 P C -0.746 176.537 177.300 -0.028 0.000 1.244 156 P CA -0.089 62.920 63.100 -0.153 0.000 0.784 156 P CB 0.774 32.236 31.700 -0.397 0.000 0.913 157 V N 5.453 125.381 119.914 0.023 0.000 2.407 157 V HA 0.369 4.491 4.120 0.004 0.000 0.291 157 V C 0.470 176.582 176.094 0.029 0.000 1.018 157 V CA -0.584 61.729 62.300 0.022 0.000 0.842 157 V CB 1.499 33.342 31.823 0.032 0.000 0.996 157 V HN 0.455 nan 8.190 nan 0.000 0.426 158 R N 3.524 124.036 120.500 0.019 0.000 2.310 158 R HA 0.584 4.926 4.340 0.004 0.000 0.316 158 R C -0.290 176.022 176.300 0.020 0.000 1.004 158 R CA -0.455 55.661 56.100 0.027 0.000 0.900 158 R CB 1.822 32.137 30.300 0.025 0.000 1.152 158 R HN 0.688 nan 8.270 nan 0.000 0.513 159 V N -0.275 119.652 119.914 0.022 0.000 3.295 159 V HA 0.313 4.435 4.120 0.004 0.000 0.308 159 V C 0.290 176.394 176.094 0.018 0.000 1.068 159 V CA -1.119 61.191 62.300 0.017 0.000 1.062 159 V CB 1.038 32.871 31.823 0.016 0.000 1.162 159 V HN 0.552 nan 8.190 nan 0.000 0.456 160 N N 2.188 120.896 118.700 0.014 0.000 2.399 160 N HA 0.216 4.958 4.740 0.004 0.000 0.259 160 N C -0.592 174.927 175.510 0.016 0.000 1.160 160 N CA 0.372 53.431 53.050 0.014 0.000 0.946 160 N CB 0.639 39.132 38.487 0.010 0.000 1.156 160 N HN 0.942 nan 8.380 nan 0.000 0.489 161 D N 0.688 121.099 120.400 0.020 0.000 2.992 161 D HA 0.200 4.842 4.640 0.004 0.000 0.372 161 D C 1.333 177.647 176.300 0.023 0.000 1.374 161 D CA -0.523 53.490 54.000 0.021 0.000 0.769 161 D CB -0.177 40.637 40.800 0.024 0.000 1.215 161 D HN 0.496 nan 8.370 nan 0.000 0.473 162 G N -0.080 108.733 108.800 0.020 0.000 2.475 162 G HA2 -0.206 3.756 3.960 0.004 0.000 0.220 162 G HA3 -0.206 3.756 3.960 0.004 0.000 0.220 162 G C 1.383 176.296 174.900 0.022 0.000 1.125 162 G CA 0.758 45.871 45.100 0.021 0.000 0.755 162 G HN 0.425 nan 8.290 nan 0.000 0.565 163 G N -0.119 108.692 108.800 0.019 0.000 2.813 163 G HA2 0.412 4.374 3.960 0.004 0.000 0.209 163 G HA3 0.412 4.374 3.960 0.004 0.000 0.209 163 G C 1.078 175.991 174.900 0.021 0.000 1.150 163 G CA 0.562 45.673 45.100 0.018 0.000 0.785 163 G HN 1.254 nan 8.290 nan 0.000 0.535 217 V N 4.593 124.512 119.914 0.008 0.000 2.332 217 V HA -0.161 3.961 4.120 0.004 0.000 0.248 217 V C 2.663 178.755 176.094 -0.003 0.000 1.055 217 V CA 2.762 65.063 62.300 0.002 0.000 1.038 217 V CB -1.251 30.573 31.823 0.003 0.000 0.651 217 V HN 0.926 nan 8.190 nan 0.000 0.450 218 T N 0.521 115.075 114.554 -0.000 0.000 2.674 218 T HA -0.199 4.153 4.350 0.004 0.000 0.265 218 T C 1.908 176.606 174.700 -0.003 0.000 1.039 218 T CA 1.950 64.049 62.100 -0.002 0.000 1.150 218 T CB -0.407 68.461 68.868 -0.000 0.000 0.864 218 T HN 0.327 nan 8.240 nan 0.000 0.427 219 L N 1.514 122.737 121.223 0.001 0.000 1.989 219 L HA -0.102 4.240 4.340 0.004 0.000 0.211 219 L C 2.310 179.180 176.870 -0.000 0.000 1.071 219 L CA 1.878 56.719 54.840 0.002 0.000 0.749 219 L CB -0.801 41.262 42.059 0.006 0.000 0.890 219 L HN 0.288 nan 8.230 nan 0.000 0.431 220 E N -0.545 119.654 120.200 -0.000 0.000 2.118 220 E HA -0.250 4.102 4.350 0.004 0.000 0.195 220 E C 2.283 178.872 176.600 -0.018 0.000 0.992 220 E CA 1.639 58.036 56.400 -0.004 0.000 0.804 220 E CB -0.318 29.381 29.700 -0.002 0.000 0.741 220 E HN 0.526 nan 8.360 nan 0.000 0.458 221 L N 0.772 121.982 121.223 -0.022 0.000 2.156 221 L HA -0.112 4.230 4.340 0.004 0.000 0.208 221 L C 2.574 179.430 176.870 -0.023 0.000 1.095 221 L CA 1.102 55.923 54.840 -0.032 0.000 0.770 221 L CB -0.256 41.786 42.059 -0.028 0.000 0.914 221 L HN 0.198 nan 8.230 nan 0.000 0.439 222 S N -1.565 114.127 115.700 -0.013 0.000 2.461 222 S HA -0.123 4.349 4.470 0.004 0.000 0.228 222 S C 1.722 176.317 174.600 -0.007 0.000 1.005 222 S CA 0.555 58.749 58.200 -0.009 0.000 0.942 222 S CB 0.082 63.279 63.200 -0.005 0.000 0.776 222 S HN 0.479 nan 8.310 nan 0.000 0.514 223 Q N 0.113 119.909 119.800 -0.007 0.000 2.481 223 Q HA 0.445 4.787 4.340 0.004 0.000 0.219 223 Q C 0.140 176.138 176.000 -0.003 0.000 0.920 223 Q CA 0.160 55.962 55.803 -0.002 0.000 0.915 223 Q CB 0.144 28.884 28.738 0.004 0.000 1.057 223 Q HN 0.392 nan 8.270 nan 0.000 0.581 224 L N 2.320 123.538 121.223 -0.009 0.000 3.739 224 L HA -0.278 4.064 4.340 0.004 0.000 0.442 224 L C 1.229 178.104 176.870 0.007 0.000 1.241 224 L CA 0.100 54.931 54.840 -0.014 0.000 0.819 224 L CB -1.788 40.252 42.059 -0.032 0.000 1.679 224 L HN 0.309 nan 8.230 nan 0.000 0.889 225 S N -1.455 114.256 115.700 0.019 0.000 2.419 225 S HA -0.114 4.358 4.470 0.004 0.000 0.235 225 S C 1.506 176.139 174.600 0.055 0.000 1.019 225 S CA 1.256 59.476 58.200 0.033 0.000 0.982 225 S CB -0.002 63.217 63.200 0.031 0.000 0.789 225 S HN 0.548 nan 8.310 nan 0.000 0.490 226 M N 0.263 119.900 119.600 0.062 0.000 2.428 226 M HA 0.386 4.868 4.480 0.004 0.000 0.239 226 M C 1.570 177.921 176.300 0.085 0.000 1.121 226 M CA 0.057 55.417 55.300 0.101 0.000 1.019 226 M CB -0.560 32.108 32.600 0.114 0.000 1.485 226 M HN 0.369 nan 8.290 nan 0.000 0.484 227 L N 1.908 123.154 121.223 0.039 0.000 2.017 227 L HA -0.042 4.300 4.340 0.004 0.000 0.208 227 L C -0.859 176.018 176.870 0.012 0.000 1.073 227 L CA 2.352 57.197 54.840 0.008 0.000 0.745 227 L CB -1.611 40.436 42.059 -0.020 0.000 0.894 227 L HN 0.072 nan 8.230 nan 0.000 0.432 228 P HA -0.183 nan 4.420 nan 0.000 0.215 228 P C 1.218 178.535 177.300 0.028 0.000 1.157 228 P CA 1.680 64.799 63.100 0.032 0.000 0.868 228 P CB -0.095 31.639 31.700 0.057 0.000 0.788 229 H N -0.420 118.653 119.070 0.005 0.000 2.321 229 H HA -0.038 4.520 4.556 0.003 0.000 0.300 229 H C 1.804 177.069 175.328 -0.106 0.000 1.087 229 H CA 1.507 57.566 56.048 0.019 0.000 1.319 229 H CB -0.945 28.892 29.762 0.125 0.000 1.379 229 H HN -0.061 nan 8.280 nan 0.000 0.501 230 L N -0.327 120.810 121.223 -0.144 0.000 2.141 230 L HA -0.075 4.267 4.340 0.004 0.000 0.209 230 L C 2.783 179.472 176.870 -0.302 0.000 1.094 230 L CA 0.806 55.471 54.840 -0.292 0.000 0.763 230 L CB -0.649 41.314 42.059 -0.159 0.000 0.908 230 L HN 0.434 nan 8.230 nan 0.000 0.437 231 A N -0.024 122.679 122.820 -0.195 0.000 1.933 231 A HA -0.223 4.099 4.320 0.004 0.000 0.218 231 A C 1.901 179.321 177.584 -0.273 0.000 1.175 231 A CA 1.926 53.871 52.037 -0.154 0.000 0.628 231 A CB -0.412 18.548 19.000 -0.068 0.000 0.814 231 A HN 0.323 nan 8.150 nan 0.000 0.444 232 D N -0.535 119.617 120.400 -0.413 0.000 2.117 232 D HA -0.102 4.540 4.640 0.004 0.000 0.198 232 D C 1.865 177.497 176.300 -1.113 0.000 0.982 232 D CA 1.177 54.781 54.000 -0.661 0.000 0.828 232 D CB -0.390 40.007 40.800 -0.670 0.000 0.967 232 D HN 0.348 nan 8.370 nan 0.000 0.464 233 L N 0.604 121.111 121.223 -1.194 0.000 2.017 233 L HA -0.137 4.205 4.340 0.004 0.000 0.208 233 L C 2.140 178.697 176.870 -0.521 0.000 1.073 233 L CA 1.435 55.626 54.840 -1.081 0.000 0.745 233 L CB -0.532 41.033 42.059 -0.823 0.000 0.894 233 L HN -0.120 nan 8.230 nan 0.000 0.432 234 V N -1.118 118.565 119.914 -0.385 0.000 2.358 234 V HA -0.236 3.886 4.120 0.004 0.000 0.246 234 V C 2.746 178.760 176.094 -0.135 0.000 1.047 234 V CA 1.747 63.927 62.300 -0.200 0.000 1.035 234 V CB -0.581 31.162 31.823 -0.134 0.000 0.658 234 V HN 0.626 nan 8.190 nan 0.000 0.452 235 S N -1.124 114.473 115.700 -0.172 0.000 2.355 235 S HA -0.244 4.228 4.470 0.004 0.000 0.222 235 S C 2.016 176.556 174.600 -0.101 0.000 1.031 235 S CA 1.862 59.990 58.200 -0.120 0.000 0.993 235 S CB -0.434 62.688 63.200 -0.130 0.000 0.859 235 S HN 0.685 nan 8.310 nan 0.000 0.453 236 Y N 2.022 122.136 120.300 -0.311 0.000 2.128 236 Y HA -0.118 4.434 4.550 0.004 0.000 0.284 236 Y C 2.508 178.335 175.900 -0.122 0.000 1.154 236 Y CA 2.087 60.060 58.100 -0.211 0.000 1.149 236 Y CB -0.772 37.510 38.460 -0.297 0.000 0.976 236 Y HN 0.273 nan 8.280 nan 0.000 0.505 237 S N 0.638 116.315 115.700 -0.038 0.000 2.382 237 S HA -0.170 4.303 4.470 0.004 0.000 0.228 237 S C 2.009 176.543 174.600 -0.111 0.000 1.027 237 S CA 1.578 59.731 58.200 -0.078 0.000 0.991 237 S CB -0.485 62.713 63.200 -0.003 0.000 0.823 237 S HN 0.513 nan 8.310 nan 0.000 0.469 238 I N 1.621 122.131 120.570 -0.100 0.000 2.226 238 I HA -0.247 3.925 4.170 0.004 0.000 0.245 238 I C 2.624 178.675 176.117 -0.109 0.000 1.100 238 I CA 1.220 62.461 61.300 -0.098 0.000 1.374 238 I CB -0.400 37.534 38.000 -0.110 0.000 1.057 238 I HN 0.352 nan 8.210 nan 0.000 0.413 239 Q N 0.441 120.159 119.800 -0.136 0.000 2.170 239 Q HA -0.189 4.153 4.340 0.004 0.000 0.203 239 Q C 2.138 178.051 176.000 -0.146 0.000 0.976 239 Q CA 1.053 56.776 55.803 -0.134 0.000 0.858 239 Q CB 0.006 28.656 28.738 -0.145 0.000 0.907 239 Q HN 0.370 nan 8.270 nan 0.000 0.433 240 K N 0.113 120.390 120.400 -0.205 0.000 2.103 240 K HA -0.037 4.285 4.320 0.004 0.000 0.204 240 K C 2.114 178.695 176.600 -0.030 0.000 1.052 240 K CA 0.658 56.851 56.287 -0.157 0.000 0.945 240 K CB -0.419 31.942 32.500 -0.231 0.000 0.722 240 K HN 0.068 nan 8.250 nan 0.000 0.443 241 V N 2.058 121.954 119.914 -0.030 0.000 2.343 241 V HA -0.217 3.905 4.120 0.004 0.000 0.247 241 V C 2.357 178.472 176.094 0.035 0.000 1.051 241 V CA 1.425 63.744 62.300 0.032 0.000 1.036 241 V CB -0.419 31.397 31.823 -0.011 0.000 0.654 241 V HN 0.174 nan 8.190 nan 0.000 0.451 242 I N 0.712 121.263 120.570 -0.030 0.000 2.163 242 I HA -0.207 3.966 4.170 0.004 0.000 0.243 242 I C 2.633 178.717 176.117 -0.054 0.000 1.085 242 I CA 1.867 63.134 61.300 -0.054 0.000 1.347 242 I CB -1.038 36.937 38.000 -0.043 0.000 1.044 242 I HN 0.415 nan 8.210 nan 0.000 0.408 243 G N 0.548 109.336 108.800 -0.020 0.000 2.442 243 G HA2 -0.319 3.643 3.960 0.004 0.000 0.219 243 G HA3 -0.319 3.643 3.960 0.004 0.000 0.219 243 G C 1.601 176.506 174.900 0.008 0.000 1.141 243 G CA 0.626 45.721 45.100 -0.008 0.000 0.763 243 G HN 0.345 nan 8.290 nan 0.000 0.554 244 F N 2.453 122.340 119.950 -0.104 0.000 2.102 244 F HA 0.096 4.625 4.527 0.003 0.000 0.298 244 F C 2.767 178.451 175.800 -0.193 0.000 1.105 244 F CA 1.308 59.247 58.000 -0.101 0.000 1.239 244 F CB -0.473 38.490 39.000 -0.061 0.000 0.991 244 F HN 0.223 nan 8.300 nan 0.000 0.474 245 A N 0.561 123.153 122.820 -0.379 0.000 1.908 245 A HA -0.244 4.078 4.320 0.004 0.000 0.218 245 A C 2.223 179.305 177.584 -0.837 0.000 1.181 245 A CA 2.007 53.551 52.037 -0.822 0.000 0.627 245 A CB -0.820 17.600 19.000 -0.968 0.000 0.818 245 A HN 0.497 nan 8.150 nan 0.000 0.445 246 K N -0.922 119.225 120.400 -0.422 0.000 2.281 246 K HA -0.050 4.273 4.320 0.004 0.000 0.203 246 K C 1.559 178.098 176.600 -0.103 0.000 1.046 246 K CA 1.463 57.688 56.287 -0.102 0.000 0.938 246 K CB -0.232 32.259 32.500 -0.015 0.000 0.737 246 K HN 0.531 nan 8.250 nan 0.000 0.458 247 M N 0.591 120.052 119.600 -0.231 0.000 2.495 247 M HA 0.120 4.603 4.480 0.004 0.000 0.237 247 M C 0.106 176.258 176.300 -0.248 0.000 1.131 247 M CA 0.160 55.342 55.300 -0.196 0.000 1.032 247 M CB 0.269 32.761 32.600 -0.180 0.000 1.513 247 M HN -0.004 nan 8.290 nan 0.000 0.488 248 I N 2.373 122.745 120.570 -0.331 0.000 2.533 248 I HA 0.099 4.271 4.170 0.004 0.000 0.284 248 I C -2.028 174.046 176.117 -0.073 0.000 1.109 248 I CA -1.846 59.295 61.300 -0.266 0.000 1.412 248 I CB 0.279 38.098 38.000 -0.302 0.000 1.396 248 I HN -0.224 nan 8.210 nan 0.000 0.543 249 P HA 0.004 nan 4.420 nan 0.000 0.258 249 P C 0.806 178.116 177.300 0.018 0.000 1.187 249 P CA 0.836 63.927 63.100 -0.015 0.000 0.767 249 P CB 0.488 32.177 31.700 -0.020 0.000 0.770 250 G N 2.960 111.778 108.800 0.031 0.000 2.254 250 G HA2 -0.369 3.593 3.960 0.004 0.000 0.225 250 G HA3 -0.369 3.593 3.960 0.004 0.000 0.225 250 G C 0.896 175.823 174.900 0.046 0.000 1.003 250 G CA 0.087 45.203 45.100 0.028 0.000 0.622 250 G HN 0.468 nan 8.290 nan 0.000 0.507 251 F N 2.114 122.026 119.950 -0.064 0.000 2.126 251 F HA 0.040 4.570 4.527 0.004 0.000 0.299 251 F C 2.686 178.456 175.800 -0.051 0.000 1.096 251 F CA 2.378 60.340 58.000 -0.063 0.000 1.255 251 F CB -0.102 38.846 39.000 -0.087 0.000 0.997 251 F HN 0.191 nan 8.300 nan 0.000 0.479 252 R N 0.030 120.558 120.500 0.047 0.000 2.280 252 R HA -0.100 4.242 4.340 0.004 0.000 0.207 252 R C 1.272 177.519 176.300 -0.087 0.000 1.043 252 R CA 1.014 57.096 56.100 -0.030 0.000 1.006 252 R CB -0.423 29.896 30.300 0.031 0.000 0.885 252 R HN 0.367 nan 8.270 nan 0.000 0.467 253 D N 0.660 121.007 120.400 -0.088 0.000 2.317 253 D HA 0.004 4.646 4.640 0.004 0.000 0.211 253 D C 0.836 177.066 176.300 -0.117 0.000 0.966 253 D CA 0.544 54.495 54.000 -0.081 0.000 0.876 253 D CB 0.194 40.961 40.800 -0.054 0.000 0.927 253 D HN 0.141 nan 8.370 nan 0.000 0.519 254 L N 1.085 122.191 121.223 -0.195 0.000 2.472 254 L HA 0.117 4.459 4.340 0.004 0.000 0.260 254 L C 1.193 177.946 176.870 -0.195 0.000 1.209 254 L CA -0.404 54.304 54.840 -0.220 0.000 0.817 254 L CB 0.319 42.163 42.059 -0.358 0.000 1.106 254 L HN -0.054 nan 8.230 nan 0.000 0.479 255 T N -2.677 111.783 114.554 -0.156 0.000 2.898 255 T HA 0.059 4.411 4.350 0.004 0.000 0.301 255 T C 1.210 175.824 174.700 -0.143 0.000 1.049 255 T CA -0.242 61.786 62.100 -0.119 0.000 1.095 255 T CB 1.235 70.050 68.868 -0.087 0.000 0.976 255 T HN 0.756 nan 8.240 nan 0.000 0.539 256 S N 0.463 116.100 115.700 -0.105 0.000 2.400 256 S HA -0.220 4.252 4.470 0.004 0.000 0.232 256 S C 1.790 176.341 174.600 -0.082 0.000 1.025 256 S CA 1.250 59.394 58.200 -0.092 0.000 0.993 256 S CB -0.743 62.425 63.200 -0.053 0.000 0.808 256 S HN 0.879 nan 8.310 nan 0.000 0.478 257 E N 1.158 121.315 120.200 -0.071 0.000 2.058 257 E HA -0.226 4.126 4.350 0.004 0.000 0.194 257 E C 1.383 177.943 176.600 -0.067 0.000 0.997 257 E CA 1.620 57.986 56.400 -0.057 0.000 0.801 257 E CB -0.239 29.432 29.700 -0.048 0.000 0.746 257 E HN 0.496 nan 8.360 nan 0.000 0.450 258 D N 0.027 120.371 120.400 -0.094 0.000 2.178 258 D HA -0.118 4.524 4.640 0.004 0.000 0.202 258 D C 1.997 178.218 176.300 -0.132 0.000 0.974 258 D CA 0.761 54.699 54.000 -0.104 0.000 0.841 258 D CB -0.063 40.662 40.800 -0.125 0.000 0.953 258 D HN 0.321 nan 8.370 nan 0.000 0.478 259 Q N -0.070 119.608 119.800 -0.203 0.000 2.050 259 Q HA -0.108 4.234 4.340 0.004 0.000 0.202 259 Q C 2.189 178.209 176.000 0.033 0.000 0.980 259 Q CA 0.710 56.376 55.803 -0.228 0.000 0.840 259 Q CB 0.106 28.667 28.738 -0.295 0.000 0.898 259 Q HN 0.279 nan 8.270 nan 0.000 0.424 260 I N 0.415 120.983 120.570 -0.002 0.000 2.163 260 I HA -0.226 3.946 4.170 0.004 0.000 0.243 260 I C 2.404 178.521 176.117 0.001 0.000 1.085 260 I CA 1.145 62.450 61.300 0.008 0.000 1.347 260 I CB -1.241 36.749 38.000 -0.018 0.000 1.044 260 I HN 0.063 nan 8.210 nan 0.000 0.408 261 V N 1.167 121.074 119.914 -0.013 0.000 2.332 261 V HA -0.270 3.852 4.120 0.004 0.000 0.248 261 V C 2.625 178.723 176.094 0.006 0.000 1.055 261 V CA 1.609 63.901 62.300 -0.013 0.000 1.038 261 V CB -0.584 31.228 31.823 -0.020 0.000 0.651 261 V HN 0.343 nan 8.190 nan 0.000 0.450 262 L N -1.071 120.176 121.223 0.040 0.000 2.093 262 L HA -0.135 4.207 4.340 0.004 0.000 0.208 262 L C 2.379 179.295 176.870 0.078 0.000 1.085 262 L CA 1.284 56.173 54.840 0.081 0.000 0.755 262 L CB -0.469 41.690 42.059 0.167 0.000 0.904 262 L HN 0.299 nan 8.230 nan 0.000 0.435 263 L N -0.393 120.885 121.223 0.092 0.000 2.056 263 L HA -0.192 4.151 4.340 0.004 0.000 0.207 263 L C 2.653 179.494 176.870 -0.049 0.000 1.078 263 L CA 1.332 56.191 54.840 0.032 0.000 0.749 263 L CB -0.369 41.719 42.059 0.048 0.000 0.901 263 L HN 0.194 nan 8.230 nan 0.000 0.433 264 K N -0.172 120.187 120.400 -0.067 0.000 2.057 264 K HA -0.115 4.208 4.320 0.004 0.000 0.206 264 K C 2.245 178.775 176.600 -0.118 0.000 1.050 264 K CA 1.721 57.924 56.287 -0.141 0.000 0.935 264 K CB -0.111 32.313 32.500 -0.126 0.000 0.715 264 K HN 0.352 nan 8.250 nan 0.000 0.439 265 S N 0.196 115.864 115.700 -0.053 0.000 2.489 265 S HA -0.056 4.416 4.470 0.004 0.000 0.228 265 S C 1.854 176.444 174.600 -0.017 0.000 0.995 265 S CA 1.020 59.205 58.200 -0.025 0.000 0.934 265 S CB 0.068 63.263 63.200 -0.010 0.000 0.771 265 S HN 0.249 nan 8.310 nan 0.000 0.522 266 S N 0.752 116.439 115.700 -0.021 0.000 2.512 266 S HA 0.538 5.010 4.470 0.004 0.000 0.216 266 S C 1.910 176.492 174.600 -0.031 0.000 1.006 266 S CA 0.226 58.414 58.200 -0.019 0.000 0.915 266 S CB -0.209 62.990 63.200 -0.001 0.000 0.824 266 S HN 0.574 nan 8.310 nan 0.000 0.497 267 A N 2.548 125.338 122.820 -0.051 0.000 1.896 267 A HA -0.149 4.173 4.320 0.004 0.000 0.220 267 A C 2.080 179.652 177.584 -0.020 0.000 1.206 267 A CA 2.069 54.069 52.037 -0.061 0.000 0.647 267 A CB -1.047 17.859 19.000 -0.157 0.000 0.828 267 A HN 0.589 nan 8.150 nan 0.000 0.455 268 I N -0.208 120.376 120.570 0.023 0.000 2.493 268 I HA -0.145 4.027 4.170 0.004 0.000 0.254 268 I C 2.123 178.162 176.117 -0.130 0.000 1.160 268 I CA 1.632 62.890 61.300 -0.071 0.000 1.445 268 I CB -0.320 37.542 38.000 -0.229 0.000 1.086 268 I HN 0.472 nan 8.210 nan 0.000 0.433 269 E N -0.568 119.574 120.200 -0.098 0.000 2.072 269 E HA -0.148 4.204 4.350 0.004 0.000 0.190 269 E C 2.243 178.800 176.600 -0.072 0.000 0.982 269 E CA 1.451 57.783 56.400 -0.113 0.000 0.803 269 E CB -0.082 29.564 29.700 -0.090 0.000 0.755 269 E HN 0.344 nan 8.360 nan 0.000 0.453 270 V N 1.372 121.258 119.914 -0.047 0.000 2.515 270 V HA -0.217 3.906 4.120 0.004 0.000 0.250 270 V C 2.167 178.254 176.094 -0.011 0.000 1.058 270 V CA 1.258 63.536 62.300 -0.036 0.000 1.064 270 V CB -0.335 31.467 31.823 -0.036 0.000 0.675 270 V HN 0.262 nan 8.190 nan 0.000 0.461 271 I N -0.608 119.950 120.570 -0.020 0.000 2.252 271 I HA -0.277 3.895 4.170 0.004 0.000 0.245 271 I C 2.472 178.609 176.117 0.033 0.000 1.102 271 I CA 1.753 63.053 61.300 -0.000 0.000 1.385 271 I CB -0.204 37.762 38.000 -0.056 0.000 1.064 271 I HN 0.272 nan 8.210 nan 0.000 0.414 272 M N -0.218 119.379 119.600 -0.006 0.000 2.175 272 M HA -0.191 4.291 4.480 0.004 0.000 0.264 272 M C 2.295 178.733 176.300 0.231 0.000 1.063 272 M CA 1.689 57.026 55.300 0.062 0.000 1.119 272 M CB -0.245 32.300 32.600 -0.092 0.000 1.377 272 M HN 0.248 nan 8.290 nan 0.000 0.415 273 L N 0.197 121.526 121.223 0.176 0.000 1.988 273 L HA -0.195 4.148 4.340 0.004 0.000 0.207 273 L C 2.846 179.874 176.870 0.263 0.000 1.071 273 L CA 1.429 56.410 54.840 0.234 0.000 0.744 273 L CB -0.644 41.459 42.059 0.074 0.000 0.893 273 L HN 0.364 nan 8.230 nan 0.000 0.433 274 R N 0.103 120.716 120.500 0.188 0.000 2.152 274 R HA -0.136 4.206 4.340 0.004 0.000 0.232 274 R C 2.168 178.735 176.300 0.445 0.000 1.117 274 R CA 1.625 57.903 56.100 0.296 0.000 0.981 274 R CB -0.794 29.667 30.300 0.269 0.000 0.870 274 R HN 0.401 nan 8.270 nan 0.000 0.451 275 S N 0.680 116.629 115.700 0.416 0.000 2.474 275 S HA -0.168 4.304 4.470 0.004 0.000 0.235 275 S C 1.751 176.726 174.600 0.625 0.000 0.997 275 S CA 1.006 59.517 58.200 0.520 0.000 0.949 275 S CB -0.646 62.777 63.200 0.373 0.000 0.766 275 S HN 0.535 nan 8.310 nan 0.000 0.517 276 N N 1.511 120.487 118.700 0.461 0.000 2.348 276 N HA -0.205 4.537 4.740 0.004 0.000 0.185 276 N C 1.762 177.438 175.510 0.277 0.000 1.019 276 N CA 1.355 54.604 53.050 0.331 0.000 0.880 276 N CB -0.227 38.374 38.487 0.190 0.000 0.965 276 N HN 0.760 nan 8.380 nan 0.000 0.437 277 E N 0.129 120.476 120.200 0.246 0.000 2.204 277 E HA -0.099 4.253 4.350 0.004 0.000 0.194 277 E C 1.516 178.327 176.600 0.352 0.000 0.989 277 E CA 1.301 57.802 56.400 0.169 0.000 0.824 277 E CB 0.070 29.770 29.700 -0.001 0.000 0.756 277 E HN 0.412 nan 8.360 nan 0.000 0.477 278 S N -0.770 115.237 115.700 0.512 0.000 2.540 278 S HA 0.081 4.553 4.470 0.004 0.000 0.218 278 S C 0.285 175.107 174.600 0.370 0.000 0.977 278 S CA -0.734 57.740 58.200 0.457 0.000 0.918 278 S CB -0.109 63.350 63.200 0.433 0.000 0.806 278 S HN 0.209 nan 8.310 nan 0.000 0.496 279 F N 3.124 123.182 119.950 0.180 0.000 2.443 279 F HA 0.543 5.072 4.527 0.003 0.000 0.353 279 F C 0.255 176.000 175.800 -0.093 0.000 1.101 279 F CA 0.133 58.053 58.000 -0.134 0.000 1.226 279 F CB 1.303 40.120 39.000 -0.305 0.000 1.140 279 F HN 0.050 nan 8.300 nan 0.000 0.557 280 T N 7.050 121.075 114.554 -0.880 0.000 2.848 280 T HA 0.305 4.657 4.350 0.004 0.000 0.285 280 T C 0.603 174.831 174.700 -0.787 0.000 0.995 280 T CA -0.734 61.020 62.100 -0.576 0.000 0.970 280 T CB 1.016 69.699 68.868 -0.308 0.000 0.976 280 T HN 0.764 nan 8.240 nan 0.000 0.441 281 M N 2.831 122.185 119.600 -0.410 0.000 2.618 281 M HA 0.081 4.563 4.480 0.004 0.000 0.240 281 M C 0.845 177.030 176.300 -0.191 0.000 1.123 281 M CA 0.232 55.374 55.300 -0.264 0.000 1.060 281 M CB 0.016 32.572 32.600 -0.074 0.000 1.535 281 M HN 0.609 nan 8.290 nan 0.000 0.507 282 D N 1.741 122.020 120.400 -0.201 0.000 2.097 282 D HA -0.137 4.505 4.640 0.004 0.000 0.195 282 D C 1.002 177.224 176.300 -0.129 0.000 0.989 282 D CA 1.487 55.408 54.000 -0.132 0.000 0.827 282 D CB -0.058 40.672 40.800 -0.115 0.000 0.966 282 D HN 0.520 nan 8.370 nan 0.000 0.456 283 D N -1.316 118.978 120.400 -0.177 0.000 2.582 283 D HA 0.012 4.654 4.640 0.004 0.000 0.246 283 D C 0.180 176.380 176.300 -0.166 0.000 1.334 283 D CA -0.194 53.726 54.000 -0.134 0.000 0.805 283 D CB 0.087 40.827 40.800 -0.099 0.000 1.087 283 D HN -0.184 nan 8.370 nan 0.000 0.499 284 M N 0.601 120.024 119.600 -0.295 0.000 2.297 284 M HA -0.167 4.315 4.480 0.004 0.000 0.200 284 M C -0.472 175.637 176.300 -0.317 0.000 0.414 284 M CA 0.654 55.768 55.300 -0.309 0.000 0.449 284 M CB -3.037 29.550 32.600 -0.022 0.000 1.436 284 M HN 0.484 nan 8.290 nan 0.000 0.912 285 S N -1.901 113.466 115.700 -0.555 0.000 2.661 285 S HA 0.815 5.287 4.470 0.004 0.000 0.285 285 S C -0.950 173.483 174.600 -0.278 0.000 1.138 285 S CA -0.916 57.154 58.200 -0.216 0.000 0.855 285 S CB 2.371 65.556 63.200 -0.025 0.000 1.136 285 S HN 0.466 nan 8.310 nan 0.000 0.484 286 W N 1.804 123.203 121.300 0.165 0.000 2.291 286 W HA 0.386 5.049 4.660 0.004 0.000 0.312 286 W C -0.649 175.919 176.519 0.080 0.000 1.061 286 W CA -0.485 56.996 57.345 0.227 0.000 1.296 286 W CB 1.483 31.199 29.460 0.428 0.000 1.223 286 W HN 0.570 nan 8.180 nan 0.000 0.421 287 T N 3.018 117.661 114.554 0.148 0.000 2.743 287 T HA 0.217 4.569 4.350 0.004 0.000 0.292 287 T C -0.063 174.565 174.700 -0.120 0.000 0.972 287 T CA -0.169 61.931 62.100 -0.001 0.000 0.967 287 T CB 0.661 69.509 68.868 -0.034 0.000 0.926 287 T HN 0.320 nan 8.240 nan 0.000 0.459 288 C N 4.236 123.396 119.300 -0.234 0.000 2.878 288 C HA 0.755 5.217 4.460 0.004 0.000 0.313 288 C C 1.555 176.405 174.990 -0.233 0.000 1.397 288 C CA -0.342 58.281 59.018 -0.658 0.000 1.636 288 C CB -1.605 25.676 27.740 -0.765 0.000 2.075 288 C HN 1.296 nan 8.230 nan 0.000 0.518 289 G N 2.997 111.779 108.800 -0.030 0.000 2.936 289 G HA2 -0.182 3.780 3.960 0.004 0.000 0.237 289 G HA3 -0.182 3.780 3.960 0.004 0.000 0.237 289 G C -0.202 174.700 174.900 0.004 0.000 1.403 289 G CA 0.083 45.218 45.100 0.058 0.000 1.011 289 G HN 0.710 nan 8.290 nan 0.000 0.568 290 N N 0.404 119.094 118.700 -0.016 0.000 2.405 290 N HA 0.457 5.199 4.740 0.004 0.000 0.269 290 N C 1.122 176.531 175.510 -0.168 0.000 1.249 290 N CA -0.030 52.960 53.050 -0.101 0.000 0.974 290 N CB 0.691 39.093 38.487 -0.142 0.000 1.204 290 N HN 0.435 nan 8.380 nan 0.000 0.565 291 Q N 0.148 119.846 119.800 -0.170 0.000 2.181 291 Q HA -0.164 4.178 4.340 0.004 0.000 0.205 291 Q C 0.885 176.732 176.000 -0.255 0.000 0.980 291 Q CA 1.493 57.192 55.803 -0.173 0.000 0.862 291 Q CB -0.578 28.081 28.738 -0.132 0.000 0.905 291 Q HN 0.668 nan 8.270 nan 0.000 0.429 292 D N -0.504 119.661 120.400 -0.391 0.000 2.178 292 D HA -0.136 4.506 4.640 0.004 0.000 0.201 292 D C 0.482 176.438 176.300 -0.574 0.000 0.980 292 D CA 1.006 54.677 54.000 -0.549 0.000 0.842 292 D CB -0.091 40.215 40.800 -0.823 0.000 0.948 292 D HN 0.449 nan 8.370 nan 0.000 0.472 293 Y N -0.105 120.073 120.300 -0.205 0.000 2.801 293 Y HA 0.228 4.779 4.550 0.003 0.000 0.318 293 Y C 0.590 176.066 175.900 -0.708 0.000 1.073 293 Y CA -0.711 57.176 58.100 -0.354 0.000 1.360 293 Y CB 0.390 38.828 38.460 -0.036 0.000 1.220 293 Y HN -0.327 nan 8.280 nan 0.000 0.536 294 K N 1.279 121.365 120.400 -0.523 0.000 2.307 294 K HA 0.349 4.671 4.320 0.004 0.000 0.263 294 K C -1.759 174.624 176.600 -0.362 0.000 0.973 294 K CA -0.564 55.508 56.287 -0.358 0.000 0.846 294 K CB 0.740 33.149 32.500 -0.152 0.000 1.100 294 K HN 0.191 nan 8.250 nan 0.000 0.438 295 Y N 3.487 123.959 120.300 0.286 0.000 2.328 295 Y HA 0.410 4.962 4.550 0.003 0.000 0.337 295 Y C 0.332 176.485 175.900 0.421 0.000 0.966 295 Y CA -0.963 57.328 58.100 0.318 0.000 1.136 295 Y CB 1.390 40.021 38.460 0.284 0.000 1.170 295 Y HN 0.377 nan 8.280 nan 0.000 0.470 296 R N 0.885 121.636 120.500 0.419 0.000 2.810 296 R HA 0.472 4.814 4.340 0.004 0.000 0.245 296 R C 0.765 177.279 176.300 0.357 0.000 1.168 296 R CA -0.942 55.365 56.100 0.344 0.000 1.096 296 R CB 0.770 31.183 30.300 0.189 0.000 1.259 296 R HN 0.475 nan 8.270 nan 0.000 0.518 297 V N 0.753 120.838 119.914 0.285 0.000 2.287 297 V HA -0.296 3.827 4.120 0.004 0.000 0.248 297 V C 2.382 178.590 176.094 0.190 0.000 1.053 297 V CA 2.583 65.031 62.300 0.246 0.000 1.027 297 V CB -0.762 31.167 31.823 0.177 0.000 0.646 297 V HN 0.982 nan 8.190 nan 0.000 0.447 298 S N -0.252 115.541 115.700 0.156 0.000 2.400 298 S HA -0.261 4.211 4.470 0.004 0.000 0.232 298 S C 1.616 176.295 174.600 0.131 0.000 1.025 298 S CA 1.693 59.966 58.200 0.122 0.000 0.993 298 S CB -0.545 62.712 63.200 0.095 0.000 0.808 298 S HN 0.645 nan 8.310 nan 0.000 0.478 299 D N 1.282 121.786 120.400 0.173 0.000 2.183 299 D HA 0.020 4.662 4.640 0.004 0.000 0.203 299 D C 2.054 178.448 176.300 0.157 0.000 0.969 299 D CA 0.922 55.031 54.000 0.182 0.000 0.842 299 D CB -0.163 40.802 40.800 0.275 0.000 0.957 299 D HN 0.395 nan 8.370 nan 0.000 0.484 300 V N 1.442 121.454 119.914 0.164 0.000 2.548 300 V HA -0.172 3.950 4.120 0.004 0.000 0.249 300 V C 2.761 178.935 176.094 0.134 0.000 1.055 300 V CA 1.966 64.349 62.300 0.139 0.000 1.065 300 V CB -0.900 31.010 31.823 0.146 0.000 0.681 300 V HN 0.321 nan 8.190 nan 0.000 0.462 301 T N -1.830 112.795 114.554 0.118 0.000 2.951 301 T HA -0.158 4.195 4.350 0.004 0.000 0.268 301 T C 1.693 176.424 174.700 0.053 0.000 1.073 301 T CA 1.036 63.188 62.100 0.086 0.000 1.134 301 T CB -0.326 68.588 68.868 0.077 0.000 0.884 301 T HN 0.423 nan 8.240 nan 0.000 0.479 302 K N 1.029 121.467 120.400 0.063 0.000 2.504 302 K HA 0.324 4.646 4.320 0.004 0.000 0.195 302 K C 2.033 178.650 176.600 0.028 0.000 1.036 302 K CA 0.592 56.906 56.287 0.045 0.000 0.984 302 K CB -0.047 32.490 32.500 0.062 0.000 0.788 302 K HN 0.487 nan 8.250 nan 0.000 0.488 303 A N 0.018 122.854 122.820 0.027 0.000 2.308 303 A HA 0.285 4.607 4.320 0.004 0.000 0.217 303 A C 1.280 178.793 177.584 -0.118 0.000 1.216 303 A CA 0.611 52.643 52.037 -0.009 0.000 0.864 303 A CB 0.137 19.160 19.000 0.038 0.000 0.902 303 A HN 0.335 nan 8.150 nan 0.000 0.499 304 G N -1.407 107.322 108.800 -0.118 0.000 2.179 304 G HA2 -0.161 3.801 3.960 0.004 0.000 0.220 304 G HA3 -0.161 3.801 3.960 0.004 0.000 0.220 304 G C 0.060 174.783 174.900 -0.295 0.000 0.990 304 G CA 0.113 45.083 45.100 -0.215 0.000 0.646 304 G HN 0.587 nan 8.290 nan 0.000 0.517 305 H N 0.845 119.896 119.070 -0.031 0.000 2.496 305 H HA 0.715 5.274 4.556 0.004 0.000 0.342 305 H C 0.706 176.029 175.328 -0.008 0.000 1.170 305 H CA 0.477 56.505 56.048 -0.033 0.000 1.274 305 H CB 1.711 31.457 29.762 -0.026 0.000 1.538 305 H HN 0.484 nan 8.280 nan 0.000 0.542 306 S N 0.572 116.356 115.700 0.139 0.000 2.718 306 S HA 0.183 4.656 4.470 0.004 0.000 0.300 306 S C 1.028 175.676 174.600 0.080 0.000 1.117 306 S CA -0.779 57.471 58.200 0.082 0.000 1.002 306 S CB 1.152 64.383 63.200 0.051 0.000 1.092 306 S HN 0.306 nan 8.310 nan 0.000 0.542 307 L N 1.241 122.503 121.223 0.065 0.000 2.261 307 L HA -0.022 4.320 4.340 0.004 0.000 0.216 307 L C 2.454 179.355 176.870 0.051 0.000 1.114 307 L CA 1.628 56.505 54.840 0.063 0.000 0.777 307 L CB -1.425 40.667 42.059 0.055 0.000 0.910 307 L HN 0.821 nan 8.230 nan 0.000 0.440 308 E N -1.007 119.218 120.200 0.041 0.000 2.160 308 E HA -0.251 4.101 4.350 0.004 0.000 0.195 308 E C 2.019 178.633 176.600 0.024 0.000 0.991 308 E CA 1.218 57.636 56.400 0.030 0.000 0.810 308 E CB -0.139 29.575 29.700 0.024 0.000 0.742 308 E HN 0.363 nan 8.360 nan 0.000 0.466 309 L N -0.027 121.210 121.223 0.023 0.000 2.286 309 L HA 0.105 4.447 4.340 0.004 0.000 0.203 309 L C 1.880 178.763 176.870 0.021 0.000 1.068 309 L CA 0.898 55.737 54.840 -0.002 0.000 0.811 309 L CB 0.051 42.078 42.059 -0.053 0.000 0.989 309 L HN 0.016 nan 8.230 nan 0.000 0.467 310 I N 0.085 120.687 120.570 0.053 0.000 2.127 310 I HA -0.289 3.883 4.170 0.004 0.000 0.241 310 I C 2.338 178.523 176.117 0.113 0.000 1.075 310 I CA 1.720 63.083 61.300 0.105 0.000 1.334 310 I CB -0.512 37.565 38.000 0.129 0.000 1.040 310 I HN 0.348 nan 8.210 nan 0.000 0.405 311 E N 0.713 120.965 120.200 0.085 0.000 2.058 311 E HA -0.211 4.141 4.350 0.004 0.000 0.194 311 E C -0.430 176.211 176.600 0.069 0.000 0.997 311 E CA 1.392 57.837 56.400 0.076 0.000 0.801 311 E CB -1.244 28.491 29.700 0.059 0.000 0.746 311 E HN 0.468 nan 8.360 nan 0.000 0.450 312 P HA -0.131 nan 4.420 nan 0.000 0.218 312 P C 1.546 178.899 177.300 0.088 0.000 1.149 312 P CA 0.834 63.969 63.100 0.059 0.000 0.817 312 P CB 0.013 31.733 31.700 0.033 0.000 0.785 313 L N -0.818 120.457 121.223 0.088 0.000 2.017 313 L HA -0.140 4.203 4.340 0.004 0.000 0.208 313 L C 1.984 178.940 176.870 0.143 0.000 1.073 313 L CA 1.645 56.565 54.840 0.132 0.000 0.745 313 L CB -0.539 41.613 42.059 0.156 0.000 0.894 313 L HN -0.084 nan 8.230 nan 0.000 0.432 314 I N 0.153 120.775 120.570 0.087 0.000 2.252 314 I HA -0.315 3.857 4.170 0.004 0.000 0.245 314 I C 2.481 178.552 176.117 -0.078 0.000 1.102 314 I CA 1.333 62.603 61.300 -0.050 0.000 1.385 314 I CB -1.075 36.951 38.000 0.045 0.000 1.064 314 I HN 0.316 nan 8.210 nan 0.000 0.414 315 K N 0.526 120.935 120.400 0.015 0.000 2.063 315 K HA -0.245 4.077 4.320 0.004 0.000 0.208 315 K C 2.276 178.873 176.600 -0.006 0.000 1.048 315 K CA 1.554 57.849 56.287 0.012 0.000 0.928 315 K CB -0.324 32.202 32.500 0.043 0.000 0.713 315 K HN 0.141 nan 8.250 nan 0.000 0.442 316 F N 1.676 121.570 119.950 -0.093 0.000 2.134 316 F HA -0.221 4.308 4.527 0.003 0.000 0.299 316 F C 2.203 177.908 175.800 -0.160 0.000 1.097 316 F CA 1.382 59.325 58.000 -0.094 0.000 1.264 316 F CB -0.063 38.899 39.000 -0.063 0.000 1.001 316 F HN 0.081 nan 8.300 nan 0.000 0.479 317 Q N 0.269 119.891 119.800 -0.297 0.000 2.084 317 Q HA -0.127 4.215 4.340 0.004 0.000 0.202 317 Q C 2.576 178.250 176.000 -0.543 0.000 0.978 317 Q CA 1.739 57.152 55.803 -0.649 0.000 0.844 317 Q CB -1.011 26.847 28.738 -1.468 0.000 0.898 317 Q HN 0.416 nan 8.270 nan 0.000 0.426 318 V N 0.405 120.110 119.914 -0.347 0.000 2.358 318 V HA -0.172 3.950 4.120 0.004 0.000 0.246 318 V C 2.332 178.351 176.094 -0.124 0.000 1.047 318 V CA 1.926 64.173 62.300 -0.089 0.000 1.035 318 V CB -1.209 30.610 31.823 -0.006 0.000 0.658 318 V HN 0.434 nan 8.190 nan 0.000 0.452 319 G N -0.341 108.344 108.800 -0.192 0.000 2.422 319 G HA2 -0.231 3.731 3.960 0.004 0.000 0.218 319 G HA3 -0.231 3.731 3.960 0.004 0.000 0.218 319 G C 1.565 176.326 174.900 -0.232 0.000 1.146 319 G CA 1.041 46.030 45.100 -0.184 0.000 0.769 319 G HN 0.432 nan 8.290 nan 0.000 0.547 320 L N 0.204 121.200 121.223 -0.378 0.000 2.109 320 L HA 0.193 4.535 4.340 0.004 0.000 0.207 320 L C 2.562 179.339 176.870 -0.155 0.000 1.086 320 L CA 1.508 56.148 54.840 -0.333 0.000 0.760 320 L CB -0.290 41.459 42.059 -0.518 0.000 0.910 320 L HN -0.063 nan 8.230 nan 0.000 0.437 321 K N 0.155 120.485 120.400 -0.116 0.000 2.057 321 K HA -0.174 4.148 4.320 0.004 0.000 0.207 321 K C 2.060 178.653 176.600 -0.011 0.000 1.049 321 K CA 1.357 57.633 56.287 -0.018 0.000 0.931 321 K CB -0.179 32.359 32.500 0.063 0.000 0.714 321 K HN 0.386 nan 8.250 nan 0.000 0.440 322 K N 0.640 121.023 120.400 -0.028 0.000 2.362 322 K HA -0.002 4.320 4.320 0.004 0.000 0.200 322 K C 1.906 178.503 176.600 -0.005 0.000 1.046 322 K CA 0.444 56.723 56.287 -0.013 0.000 0.952 322 K CB 0.003 32.489 32.500 -0.022 0.000 0.753 322 K HN 0.095 nan 8.250 nan 0.000 0.466 323 L N 0.412 121.624 121.223 -0.019 0.000 2.478 323 L HA -0.039 4.303 4.340 0.004 0.000 0.223 323 L C -0.315 176.588 176.870 0.056 0.000 1.140 323 L CA 0.144 54.983 54.840 -0.002 0.000 0.842 323 L CB -0.690 41.351 42.059 -0.031 0.000 0.953 323 L HN 0.264 nan 8.230 nan 0.000 0.452 324 N N 0.792 119.528 118.700 0.060 0.000 2.686 324 N HA -0.191 4.551 4.740 0.004 0.000 0.261 324 N C -0.516 175.104 175.510 0.185 0.000 1.001 324 N CA 0.380 53.493 53.050 0.104 0.000 0.764 324 N CB -1.302 37.256 38.487 0.118 0.000 0.898 324 N HN 0.254 nan 8.380 nan 0.000 0.544 325 L N 0.466 121.771 121.223 0.138 0.000 2.461 325 L HA 0.138 4.480 4.340 0.004 0.000 0.272 325 L C 1.374 178.400 176.870 0.260 0.000 1.197 325 L CA -0.144 54.803 54.840 0.178 0.000 0.836 325 L CB 0.361 42.487 42.059 0.111 0.000 1.105 325 L HN 0.402 nan 8.230 nan 0.000 0.477 326 H N 0.760 119.922 119.070 0.153 0.000 2.603 326 H HA -0.016 4.542 4.556 0.004 0.000 0.370 326 H C 0.542 175.895 175.328 0.042 0.000 1.225 326 H CA -0.508 55.597 56.048 0.096 0.000 1.410 326 H CB 1.339 31.199 29.762 0.163 0.000 1.495 326 H HN 0.651 nan 8.280 nan 0.000 0.602 327 E N 1.190 121.479 120.200 0.149 0.000 2.153 327 E HA -0.200 4.152 4.350 0.004 0.000 0.194 327 E C 1.156 177.766 176.600 0.017 0.000 0.988 327 E CA 1.143 57.588 56.400 0.074 0.000 0.811 327 E CB 0.211 29.964 29.700 0.088 0.000 0.746 327 E HN 0.575 nan 8.360 nan 0.000 0.466 328 E N 0.642 120.819 120.200 -0.039 0.000 2.110 328 E HA -0.188 4.164 4.350 0.004 0.000 0.193 328 E C 1.782 178.227 176.600 -0.258 0.000 0.988 328 E CA 1.487 57.747 56.400 -0.233 0.000 0.804 328 E CB 0.004 29.361 29.700 -0.572 0.000 0.745 328 E HN 0.367 nan 8.360 nan 0.000 0.458 329 E N -0.904 119.190 120.200 -0.176 0.000 2.158 329 E HA -0.150 4.202 4.350 0.004 0.000 0.191 329 E C 1.830 178.422 176.600 -0.013 0.000 0.982 329 E CA 0.818 57.169 56.400 -0.082 0.000 0.823 329 E CB -0.072 29.633 29.700 0.009 0.000 0.766 329 E HN 0.312 nan 8.360 nan 0.000 0.468 330 H N 0.698 119.711 119.070 -0.095 0.000 2.293 330 H HA -0.113 4.445 4.556 0.003 0.000 0.300 330 H C 2.087 177.307 175.328 -0.179 0.000 1.082 330 H CA 2.045 58.016 56.048 -0.128 0.000 1.308 330 H CB -0.184 29.483 29.762 -0.159 0.000 1.375 330 H HN 0.101 nan 8.280 nan 0.000 0.495 331 V N -1.082 118.692 119.914 -0.232 0.000 2.626 331 V HA -0.114 4.008 4.120 0.004 0.000 0.252 331 V C 2.388 178.444 176.094 -0.063 0.000 1.067 331 V CA 1.679 63.837 62.300 -0.237 0.000 1.081 331 V CB -0.868 30.883 31.823 -0.121 0.000 0.686 331 V HN 0.371 nan 8.190 nan 0.000 0.468 332 L N -0.890 120.291 121.223 -0.070 0.000 2.109 332 L HA -0.026 4.316 4.340 0.004 0.000 0.207 332 L C 2.514 179.376 176.870 -0.015 0.000 1.086 332 L CA 1.381 56.206 54.840 -0.026 0.000 0.760 332 L CB -0.380 41.657 42.059 -0.036 0.000 0.910 332 L HN 0.371 nan 8.230 nan 0.000 0.437 333 L N -0.453 120.737 121.223 -0.055 0.000 2.056 333 L HA -0.203 4.140 4.340 0.004 0.000 0.207 333 L C 2.440 179.277 176.870 -0.056 0.000 1.078 333 L CA 1.795 56.606 54.840 -0.048 0.000 0.749 333 L CB -0.309 41.713 42.059 -0.061 0.000 0.901 333 L HN 0.171 nan 8.230 nan 0.000 0.433 334 M N -1.364 118.160 119.600 -0.126 0.000 2.159 334 M HA -0.185 4.297 4.480 0.004 0.000 0.263 334 M C 2.264 178.619 176.300 0.091 0.000 1.063 334 M CA 1.685 56.937 55.300 -0.080 0.000 1.110 334 M CB -0.602 31.842 32.600 -0.260 0.000 1.374 334 M HN 0.418 nan 8.290 nan 0.000 0.411 335 A N 0.769 123.678 122.820 0.148 0.000 1.877 335 A HA -0.125 4.198 4.320 0.004 0.000 0.216 335 A C 2.057 179.671 177.584 0.050 0.000 1.186 335 A CA 1.415 53.515 52.037 0.106 0.000 0.620 335 A CB -0.865 18.155 19.000 0.034 0.000 0.822 335 A HN 0.443 nan 8.150 nan 0.000 0.443 336 I N -0.683 119.911 120.570 0.040 0.000 2.286 336 I HA -0.304 3.868 4.170 0.004 0.000 0.248 336 I C 2.696 178.833 176.117 0.034 0.000 1.115 336 I CA 1.226 62.550 61.300 0.039 0.000 1.392 336 I CB -0.384 37.641 38.000 0.042 0.000 1.065 336 I HN 0.596 nan 8.210 nan 0.000 0.418 337 C N 1.219 120.534 119.300 0.025 0.000 2.429 337 C HA -0.142 4.321 4.460 0.004 0.000 0.277 337 C C 2.707 177.713 174.990 0.027 0.000 1.262 337 C CA 0.792 59.819 59.018 0.016 0.000 1.733 337 C CB -0.834 26.907 27.740 0.002 0.000 2.010 337 C HN 0.412 nan 8.230 nan 0.000 0.483 338 I N 0.964 121.558 120.570 0.041 0.000 2.202 338 I HA -0.079 4.093 4.170 0.004 0.000 0.242 338 I C 1.151 177.322 176.117 0.090 0.000 1.091 338 I CA 1.172 62.503 61.300 0.052 0.000 1.368 338 I CB -0.285 37.729 38.000 0.023 0.000 1.058 338 I HN 0.083 nan 8.210 nan 0.000 0.410 339 V N 2.000 121.970 119.914 0.093 0.000 2.052 339 V HA 0.097 4.219 4.120 0.004 0.000 0.281 339 V C 0.116 176.248 176.094 0.063 0.000 1.668 339 V CA 0.059 62.424 62.300 0.108 0.000 1.621 339 V CB -0.987 30.904 31.823 0.113 0.000 1.488 339 V HN 0.160 nan 8.190 nan 0.000 0.513 340 S N 4.834 120.564 115.700 0.051 0.000 2.442 340 S HA 0.347 4.820 4.470 0.004 0.000 0.297 340 S C -1.074 173.540 174.600 0.024 0.000 1.131 340 S CA -0.895 57.324 58.200 0.031 0.000 1.092 340 S CB 1.788 65.001 63.200 0.022 0.000 0.998 340 S HN 0.457 nan 8.310 nan 0.000 0.478 341 P HA -0.060 nan 4.420 nan 0.000 0.225 341 P C 0.153 177.457 177.300 0.006 0.000 1.156 341 P CA 0.841 63.947 63.100 0.009 0.000 0.787 341 P CB -0.083 31.622 31.700 0.010 0.000 0.802 342 D N -0.242 120.162 120.400 0.007 0.000 2.889 342 D HA 0.061 4.704 4.640 0.004 0.000 0.243 342 D C 0.144 176.446 176.300 0.003 0.000 1.270 342 D CA -0.385 53.618 54.000 0.004 0.000 0.838 342 D CB -0.273 40.530 40.800 0.005 0.000 1.040 342 D HN -0.083 nan 8.370 nan 0.000 0.480 343 R N 1.840 122.342 120.500 0.003 0.000 2.346 343 R HA 0.363 4.705 4.340 0.004 0.000 0.311 343 R C -2.403 173.897 176.300 -0.000 0.000 0.983 343 R CA -2.132 53.969 56.100 0.003 0.000 0.880 343 R CB 0.815 31.119 30.300 0.006 0.000 1.100 343 R HN 0.190 nan 8.270 nan 0.000 0.453 344 P HA 0.004 nan 4.420 nan 0.000 0.261 344 P C 0.466 177.764 177.300 -0.004 0.000 1.203 344 P CA 0.608 63.707 63.100 -0.001 0.000 0.767 344 P CB 0.526 32.227 31.700 0.002 0.000 0.785 345 G N 2.088 110.885 108.800 -0.006 0.000 2.184 345 G HA2 -0.182 3.780 3.960 0.004 0.000 0.206 345 G HA3 -0.182 3.780 3.960 0.004 0.000 0.206 345 G C -0.007 174.884 174.900 -0.015 0.000 0.995 345 G CA -0.067 45.027 45.100 -0.010 0.000 0.651 345 G HN 0.687 nan 8.290 nan 0.000 0.511 346 V N -0.975 118.930 119.914 -0.015 0.000 2.637 346 V HA 0.628 4.750 4.120 0.004 0.000 0.296 346 V C 1.259 177.340 176.094 -0.022 0.000 1.046 346 V CA 0.098 62.386 62.300 -0.021 0.000 1.066 346 V CB 1.561 33.373 31.823 -0.017 0.000 0.968 346 V HN 0.175 nan 8.190 nan 0.000 0.483 347 Q N 1.846 121.628 119.800 -0.030 0.000 2.159 347 Q HA 0.086 4.428 4.340 0.004 0.000 0.194 347 Q C 0.719 176.702 176.000 -0.028 0.000 0.968 347 Q CA 1.101 56.887 55.803 -0.028 0.000 0.837 347 Q CB -0.100 28.618 28.738 -0.033 0.000 0.920 347 Q HN 0.971 nan 8.270 nan 0.000 0.485 348 D N 0.549 120.927 120.400 -0.036 0.000 2.638 348 D HA 0.335 4.978 4.640 0.004 0.000 0.245 348 D C 0.483 176.765 176.300 -0.030 0.000 1.176 348 D CA -0.168 53.812 54.000 -0.034 0.000 0.996 348 D CB 0.502 41.277 40.800 -0.043 0.000 1.012 348 D HN 0.121 nan 8.370 nan 0.000 0.515 349 A N 2.260 125.068 122.820 -0.021 0.000 2.019 349 A HA -0.038 4.284 4.320 0.004 0.000 0.219 349 A C 2.132 179.709 177.584 -0.011 0.000 1.164 349 A CA 1.609 53.638 52.037 -0.014 0.000 0.644 349 A CB -0.190 18.805 19.000 -0.009 0.000 0.805 349 A HN 0.506 nan 8.150 nan 0.000 0.449 350 A N -0.328 122.484 122.820 -0.012 0.000 1.873 350 A HA -0.011 4.311 4.320 0.004 0.000 0.215 350 A C 2.186 179.764 177.584 -0.011 0.000 1.186 350 A CA 1.361 53.392 52.037 -0.009 0.000 0.616 350 A CB -0.580 18.414 19.000 -0.010 0.000 0.823 350 A HN 0.497 nan 8.150 nan 0.000 0.442 351 L N -0.265 120.946 121.223 -0.019 0.000 1.994 351 L HA -0.185 4.157 4.340 0.004 0.000 0.208 351 L C 2.489 179.347 176.870 -0.019 0.000 1.071 351 L CA 1.761 56.587 54.840 -0.024 0.000 0.745 351 L CB -0.365 41.671 42.059 -0.038 0.000 0.892 351 L HN 0.439 nan 8.230 nan 0.000 0.431 352 I N -0.271 120.286 120.570 -0.022 0.000 2.208 352 I HA -0.362 3.810 4.170 0.004 0.000 0.245 352 I C 2.522 178.643 176.117 0.007 0.000 1.097 352 I CA 1.591 62.885 61.300 -0.010 0.000 1.363 352 I CB -0.406 37.588 38.000 -0.010 0.000 1.051 352 I HN 0.406 nan 8.210 nan 0.000 0.413 353 E N 1.098 121.302 120.200 0.005 0.000 2.110 353 E HA -0.231 4.121 4.350 0.004 0.000 0.193 353 E C 2.296 178.904 176.600 0.014 0.000 0.988 353 E CA 1.198 57.606 56.400 0.013 0.000 0.804 353 E CB 0.014 29.720 29.700 0.010 0.000 0.745 353 E HN 0.504 nan 8.360 nan 0.000 0.458 354 A N 1.062 123.887 122.820 0.007 0.000 1.902 354 A HA -0.164 4.158 4.320 0.004 0.000 0.217 354 A C 2.118 179.709 177.584 0.011 0.000 1.181 354 A CA 1.197 53.238 52.037 0.007 0.000 0.623 354 A CB -0.550 18.449 19.000 -0.000 0.000 0.818 354 A HN 0.290 nan 8.150 nan 0.000 0.443 355 I N -0.862 119.715 120.570 0.011 0.000 2.252 355 I HA -0.273 3.899 4.170 0.004 0.000 0.245 355 I C 2.801 178.935 176.117 0.028 0.000 1.102 355 I CA 1.683 62.994 61.300 0.019 0.000 1.385 355 I CB -0.353 37.662 38.000 0.025 0.000 1.064 355 I HN 0.507 nan 8.210 nan 0.000 0.414 356 Q N 0.781 120.601 119.800 0.033 0.000 2.119 356 Q HA -0.224 4.118 4.340 0.004 0.000 0.201 356 Q C 1.639 177.665 176.000 0.044 0.000 0.972 356 Q CA 1.577 57.405 55.803 0.041 0.000 0.847 356 Q CB 0.120 28.884 28.738 0.043 0.000 0.903 356 Q HN 0.426 nan 8.270 nan 0.000 0.433 357 D N 0.071 120.493 120.400 0.036 0.000 2.144 357 D HA -0.174 4.468 4.640 0.004 0.000 0.199 357 D C 1.800 178.117 176.300 0.028 0.000 0.984 357 D CA 0.972 54.994 54.000 0.036 0.000 0.834 357 D CB -0.196 40.619 40.800 0.026 0.000 0.955 357 D HN 0.221 nan 8.370 nan 0.000 0.465 358 R N 0.228 120.741 120.500 0.022 0.000 2.120 358 R HA -0.041 4.301 4.340 0.004 0.000 0.234 358 R C 2.183 178.496 176.300 0.021 0.000 1.123 358 R CA 0.698 56.808 56.100 0.016 0.000 0.975 358 R CB -0.103 30.204 30.300 0.012 0.000 0.866 358 R HN 0.195 nan 8.270 nan 0.000 0.446 359 L N -0.498 120.742 121.223 0.029 0.000 2.131 359 L HA -0.035 4.307 4.340 0.004 0.000 0.206 359 L C 2.376 179.278 176.870 0.053 0.000 1.087 359 L CA 0.868 55.728 54.840 0.033 0.000 0.767 359 L CB -0.225 41.853 42.059 0.033 0.000 0.917 359 L HN 0.144 nan 8.230 nan 0.000 0.441 360 S N 0.120 115.863 115.700 0.070 0.000 2.368 360 S HA -0.124 4.348 4.470 0.004 0.000 0.225 360 S C 1.745 176.359 174.600 0.024 0.000 1.030 360 S CA 1.172 59.439 58.200 0.112 0.000 0.999 360 S CB -0.300 62.988 63.200 0.147 0.000 0.844 360 S HN 0.433 nan 8.310 nan 0.000 0.459 361 N N 1.122 119.821 118.700 -0.002 0.000 2.188 361 N HA -0.051 4.691 4.740 0.004 0.000 0.184 361 N C 1.727 177.225 175.510 -0.021 0.000 1.018 361 N CA 1.293 54.319 53.050 -0.040 0.000 0.858 361 N CB -0.714 37.760 38.487 -0.022 0.000 0.989 361 N HN 0.346 nan 8.380 nan 0.000 0.426 362 T N 1.819 116.381 114.554 0.014 0.000 2.746 362 T HA -0.094 4.258 4.350 0.004 0.000 0.267 362 T C 1.995 176.738 174.700 0.072 0.000 1.039 362 T CA 0.594 62.718 62.100 0.040 0.000 1.142 362 T CB -0.261 68.628 68.868 0.036 0.000 0.866 362 T HN 0.097 nan 8.240 nan 0.000 0.444 363 L N 0.996 122.257 121.223 0.063 0.000 2.056 363 L HA 0.004 4.346 4.340 0.004 0.000 0.207 363 L C 2.528 179.446 176.870 0.081 0.000 1.078 363 L CA 1.822 56.725 54.840 0.105 0.000 0.749 363 L CB -0.743 41.405 42.059 0.149 0.000 0.901 363 L HN 0.191 nan 8.230 nan 0.000 0.433 364 Q N -1.176 118.568 119.800 -0.093 0.000 2.050 364 Q HA -0.199 4.143 4.340 0.004 0.000 0.202 364 Q C 1.959 177.898 176.000 -0.103 0.000 0.980 364 Q CA 2.622 58.268 55.803 -0.262 0.000 0.840 364 Q CB -0.154 28.289 28.738 -0.493 0.000 0.898 364 Q HN 0.576 nan 8.270 nan 0.000 0.424 365 T N -0.229 114.295 114.554 -0.049 0.000 2.746 365 T HA -0.204 4.148 4.350 0.004 0.000 0.267 365 T C 1.312 176.025 174.700 0.021 0.000 1.039 365 T CA 1.424 63.511 62.100 -0.020 0.000 1.142 365 T CB -0.544 68.325 68.868 0.001 0.000 0.866 365 T HN 0.446 nan 8.240 nan 0.000 0.444 366 Y N 1.545 121.837 120.300 -0.014 0.000 2.181 366 Y HA -0.092 4.460 4.550 0.004 0.000 0.288 366 Y C 1.987 177.907 175.900 0.034 0.000 1.146 366 Y CA 0.913 59.025 58.100 0.021 0.000 1.164 366 Y CB -0.456 38.028 38.460 0.039 0.000 0.982 366 Y HN 0.177 nan 8.280 nan 0.000 0.515 367 I N -0.025 120.629 120.570 0.140 0.000 2.179 367 I HA -0.316 3.856 4.170 0.004 0.000 0.242 367 I C 2.430 178.534 176.117 -0.023 0.000 1.088 367 I CA 1.579 62.924 61.300 0.076 0.000 1.357 367 I CB -0.406 37.644 38.000 0.082 0.000 1.051 367 I HN 0.141 nan 8.210 nan 0.000 0.409 368 R N -0.525 119.939 120.500 -0.059 0.000 2.148 368 R HA -0.147 4.195 4.340 0.004 0.000 0.227 368 R C 2.350 178.598 176.300 -0.086 0.000 1.103 368 R CA 1.289 57.339 56.100 -0.083 0.000 0.983 368 R CB -0.503 29.727 30.300 -0.117 0.000 0.874 368 R HN 0.464 nan 8.270 nan 0.000 0.451 369 C N 0.039 119.265 119.300 -0.123 0.000 2.668 369 C HA 0.110 4.572 4.460 0.004 0.000 0.283 369 C C 2.227 177.100 174.990 -0.194 0.000 1.317 369 C CA 0.363 59.295 59.018 -0.143 0.000 1.696 369 C CB -0.226 27.430 27.740 -0.139 0.000 2.138 369 C HN 0.353 nan 8.230 nan 0.000 0.520 370 R N -0.311 119.953 120.500 -0.394 0.000 2.312 370 R HA 0.160 4.502 4.340 0.004 0.000 0.205 370 R C 0.078 176.262 176.300 -0.194 0.000 0.904 370 R CA 0.152 56.010 56.100 -0.403 0.000 1.052 370 R CB -0.921 28.890 30.300 -0.815 0.000 1.014 370 R HN 0.667 nan 8.270 nan 0.000 0.503 371 H N 2.818 121.762 119.070 -0.210 0.000 2.594 371 H HA 0.219 4.777 4.556 0.004 0.000 0.304 371 H C -2.048 173.278 175.328 -0.004 0.000 1.068 371 H CA -1.621 54.393 56.048 -0.057 0.000 1.308 371 H CB 1.239 30.930 29.762 -0.120 0.000 1.409 371 H HN -0.079 nan 8.280 nan 0.000 0.460 372 P HA 0.193 nan 4.420 nan 0.000 0.281 372 P C -2.792 174.610 177.300 0.169 0.000 1.249 372 P CA -1.753 61.398 63.100 0.086 0.000 0.810 372 P CB 1.397 33.109 31.700 0.020 0.000 1.008 373 P HA 0.222 nan 4.420 nan 0.000 0.274 373 P C -2.016 175.339 177.300 0.090 0.000 1.256 373 P CA -1.028 62.135 63.100 0.105 0.000 0.795 373 P CB -1.042 30.698 31.700 0.067 0.000 1.038 374 P HA 0.203 nan 4.420 nan 0.000 0.277 374 P C 0.479 177.827 177.300 0.081 0.000 1.240 374 P CA 0.090 63.232 63.100 0.069 0.000 0.798 374 P CB 0.221 31.950 31.700 0.048 0.000 0.979 375 G N 1.024 109.859 108.800 0.058 0.000 2.142 375 G HA2 -0.267 3.695 3.960 0.004 0.000 0.225 375 G HA3 -0.267 3.695 3.960 0.004 0.000 0.225 375 G C 1.043 175.959 174.900 0.026 0.000 1.015 375 G CA 0.329 45.449 45.100 0.033 0.000 0.716 375 G HN 0.451 nan 8.290 nan 0.000 0.508 376 S N -0.935 114.809 115.700 0.073 0.000 2.369 376 S HA -0.112 4.360 4.470 0.004 0.000 0.225 376 S C 1.350 175.993 174.600 0.072 0.000 1.043 376 S CA 1.500 59.747 58.200 0.079 0.000 1.074 376 S CB -0.201 63.046 63.200 0.078 0.000 0.962 376 S HN 0.873 nan 8.310 nan 0.000 0.433 377 H N -0.578 118.481 119.070 -0.018 0.000 2.683 377 H HA 0.325 4.883 4.556 0.004 0.000 0.276 377 H C 1.122 176.442 175.328 -0.014 0.000 1.564 377 H CA -0.364 55.678 56.048 -0.011 0.000 1.590 377 H CB 0.370 30.133 29.762 0.002 0.000 1.692 377 H HN 0.104 nan 8.280 nan 0.000 0.871 378 L N -0.770 120.351 121.223 -0.170 0.000 4.596 378 L HA -0.328 4.015 4.340 0.004 0.000 0.380 378 L C 1.762 178.600 176.870 -0.053 0.000 0.745 378 L CA 1.640 56.369 54.840 -0.186 0.000 2.543 378 L CB -1.574 40.413 42.059 -0.120 0.000 0.940 378 L HN 0.616 nan 8.230 nan 0.000 0.663 379 L N -0.930 120.286 121.223 -0.012 0.000 2.043 379 L HA -0.238 4.104 4.340 0.004 0.000 0.212 379 L C 2.161 179.044 176.870 0.023 0.000 1.075 379 L CA 2.785 57.600 54.840 -0.043 0.000 0.752 379 L CB -0.780 41.184 42.059 -0.159 0.000 0.891 379 L HN 0.579 nan 8.230 nan 0.000 0.432 380 Y N 0.261 120.555 120.300 -0.011 0.000 2.097 380 Y HA -0.257 4.295 4.550 0.004 0.000 0.282 380 Y C 2.418 178.317 175.900 -0.002 0.000 1.152 380 Y CA 1.948 60.055 58.100 0.012 0.000 1.136 380 Y CB -0.836 37.663 38.460 0.065 0.000 0.975 380 Y HN 0.263 nan 8.280 nan 0.000 0.498 381 A N 0.325 123.110 122.820 -0.058 0.000 1.908 381 A HA -0.225 4.097 4.320 0.004 0.000 0.218 381 A C 2.237 179.729 177.584 -0.154 0.000 1.181 381 A CA 2.087 54.036 52.037 -0.146 0.000 0.627 381 A CB -0.624 18.333 19.000 -0.072 0.000 0.818 381 A HN 0.543 nan 8.150 nan 0.000 0.445 382 K N -1.034 119.301 120.400 -0.108 0.000 2.147 382 K HA -0.051 4.271 4.320 0.004 0.000 0.205 382 K C 2.042 178.580 176.600 -0.103 0.000 1.049 382 K CA 1.579 57.812 56.287 -0.091 0.000 0.936 382 K CB -0.253 32.203 32.500 -0.074 0.000 0.722 382 K HN 0.527 nan 8.250 nan 0.000 0.446 383 M N 0.300 119.819 119.600 -0.134 0.000 2.156 383 M HA -0.103 4.379 4.480 0.004 0.000 0.264 383 M C 1.892 178.097 176.300 -0.158 0.000 1.067 383 M CA 1.048 56.273 55.300 -0.125 0.000 1.131 383 M CB -0.082 32.454 32.600 -0.108 0.000 1.368 383 M HN 0.057 nan 8.290 nan 0.000 0.416 384 I N 0.303 120.701 120.570 -0.286 0.000 2.394 384 I HA -0.233 3.939 4.170 0.004 0.000 0.251 384 I C 2.412 178.456 176.117 -0.122 0.000 1.136 384 I CA 1.455 62.602 61.300 -0.255 0.000 1.425 384 I CB -1.314 36.459 38.000 -0.378 0.000 1.079 384 I HN 0.349 nan 8.210 nan 0.000 0.425 385 Q N 1.528 121.269 119.800 -0.100 0.000 2.167 385 Q HA -0.161 4.182 4.340 0.004 0.000 0.202 385 Q C 2.000 178.008 176.000 0.014 0.000 0.970 385 Q CA 1.544 57.322 55.803 -0.042 0.000 0.855 385 Q CB -0.039 28.674 28.738 -0.041 0.000 0.911 385 Q HN 0.193 nan 8.270 nan 0.000 0.438 386 K N 0.068 120.488 120.400 0.033 0.000 2.148 386 K HA -0.034 4.288 4.320 0.004 0.000 0.204 386 K C 1.999 178.705 176.600 0.176 0.000 1.050 386 K CA 0.798 57.188 56.287 0.172 0.000 0.942 386 K CB -0.301 32.282 32.500 0.138 0.000 0.724 386 K HN 0.336 nan 8.250 nan 0.000 0.446 387 L N 0.335 121.594 121.223 0.059 0.000 2.093 387 L HA -0.129 4.213 4.340 0.004 0.000 0.208 387 L C 2.491 179.360 176.870 -0.002 0.000 1.085 387 L CA 1.053 55.906 54.840 0.021 0.000 0.755 387 L CB -0.592 41.461 42.059 -0.011 0.000 0.904 387 L HN 0.081 nan 8.230 nan 0.000 0.435 388 A N 0.058 122.878 122.820 0.001 0.000 1.873 388 A HA -0.211 4.112 4.320 0.004 0.000 0.215 388 A C 1.877 179.455 177.584 -0.011 0.000 1.186 388 A CA 1.797 53.829 52.037 -0.008 0.000 0.616 388 A CB -0.491 18.505 19.000 -0.006 0.000 0.823 388 A HN 0.318 nan 8.150 nan 0.000 0.442 389 D N -0.015 120.398 120.400 0.021 0.000 2.133 389 D HA -0.155 4.487 4.640 0.004 0.000 0.195 389 D C 1.757 177.984 176.300 -0.121 0.000 0.997 389 D CA 0.934 54.942 54.000 0.013 0.000 0.840 389 D CB -0.362 40.541 40.800 0.172 0.000 0.947 389 D HN 0.223 nan 8.370 nan 0.000 0.452 390 L N 0.974 122.088 121.223 -0.182 0.000 2.042 390 L HA -0.147 4.195 4.340 0.004 0.000 0.210 390 L C 2.333 179.101 176.870 -0.170 0.000 1.076 390 L CA 1.439 56.104 54.840 -0.293 0.000 0.749 390 L CB -0.834 41.090 42.059 -0.225 0.000 0.893 390 L HN 0.006 nan 8.230 nan 0.000 0.432 391 R N -0.653 119.790 120.500 -0.096 0.000 2.103 391 R HA -0.128 4.214 4.340 0.004 0.000 0.242 391 R C 2.286 178.551 176.300 -0.058 0.000 1.142 391 R CA 1.559 57.622 56.100 -0.061 0.000 0.960 391 R CB -1.222 29.057 30.300 -0.035 0.000 0.858 391 R HN 0.375 nan 8.270 nan 0.000 0.439 392 S N 1.349 117.012 115.700 -0.061 0.000 2.368 392 S HA -0.037 4.435 4.470 0.004 0.000 0.225 392 S C 2.146 176.710 174.600 -0.061 0.000 1.030 392 S CA 0.917 59.088 58.200 -0.047 0.000 0.999 392 S CB -0.206 62.972 63.200 -0.036 0.000 0.844 392 S HN 0.213 nan 8.310 nan 0.000 0.459 393 L N 1.841 122.998 121.223 -0.109 0.000 2.093 393 L HA -0.120 4.222 4.340 0.004 0.000 0.208 393 L C 2.567 179.388 176.870 -0.081 0.000 1.085 393 L CA 0.903 55.670 54.840 -0.120 0.000 0.755 393 L CB -0.652 41.270 42.059 -0.228 0.000 0.904 393 L HN 0.319 nan 8.230 nan 0.000 0.435 394 N N 0.270 118.918 118.700 -0.086 0.000 2.069 394 N HA -0.219 4.523 4.740 0.004 0.000 0.191 394 N C 1.730 177.251 175.510 0.018 0.000 1.031 394 N CA 1.511 54.537 53.050 -0.040 0.000 0.852 394 N CB 0.051 38.513 38.487 -0.041 0.000 1.018 394 N HN 0.261 nan 8.380 nan 0.000 0.423 395 E N 0.638 120.838 120.200 -0.000 0.000 2.051 395 E HA -0.186 4.166 4.350 0.004 0.000 0.192 395 E C 1.788 178.394 176.600 0.010 0.000 0.991 395 E CA 0.901 57.308 56.400 0.010 0.000 0.799 395 E CB -0.362 29.338 29.700 -0.000 0.000 0.748 395 E HN 0.480 nan 8.360 nan 0.000 0.449 396 E N 0.622 120.821 120.200 -0.001 0.000 2.077 396 E HA -0.195 4.157 4.350 0.004 0.000 0.193 396 E C 2.100 178.689 176.600 -0.019 0.000 0.989 396 E CA 1.293 57.688 56.400 -0.009 0.000 0.800 396 E CB -0.391 29.299 29.700 -0.016 0.000 0.746 396 E HN 0.358 nan 8.360 nan 0.000 0.452 397 H N -0.355 118.653 119.070 -0.105 0.000 2.352 397 H HA -0.082 4.476 4.556 0.003 0.000 0.299 397 H C 2.020 177.310 175.328 -0.063 0.000 1.097 397 H CA 1.787 57.743 56.048 -0.154 0.000 1.311 397 H CB -0.217 29.392 29.762 -0.255 0.000 1.377 397 H HN 0.261 nan 8.280 nan 0.000 0.504 398 S N -0.022 115.678 115.700 -0.000 0.000 2.382 398 S HA -0.112 4.360 4.470 0.004 0.000 0.228 398 S C 2.111 176.701 174.600 -0.018 0.000 1.027 398 S CA 1.377 59.590 58.200 0.023 0.000 0.991 398 S CB -0.027 63.220 63.200 0.079 0.000 0.823 398 S HN 0.490 nan 8.310 nan 0.000 0.469 399 K N 0.445 120.825 120.400 -0.033 0.000 2.026 399 K HA -0.068 4.254 4.320 0.004 0.000 0.208 399 K C 2.536 179.086 176.600 -0.084 0.000 1.048 399 K CA 1.485 57.747 56.287 -0.043 0.000 0.929 399 K CB -0.230 32.256 32.500 -0.024 0.000 0.713 399 K HN 0.477 nan 8.250 nan 0.000 0.439 400 Q N -0.469 119.282 119.800 -0.082 0.000 2.167 400 Q HA -0.178 4.164 4.340 0.004 0.000 0.202 400 Q C 1.909 177.818 176.000 -0.152 0.000 0.970 400 Q CA 1.246 57.007 55.803 -0.070 0.000 0.855 400 Q CB -0.100 28.689 28.738 0.086 0.000 0.911 400 Q HN 0.369 nan 8.270 nan 0.000 0.438 401 Y N 1.385 121.497 120.300 -0.313 0.000 2.200 401 Y HA -0.205 4.347 4.550 0.003 0.000 0.290 401 Y C 2.425 178.144 175.900 -0.302 0.000 1.137 401 Y CA 1.579 59.479 58.100 -0.334 0.000 1.163 401 Y CB -0.053 38.167 38.460 -0.400 0.000 0.988 401 Y HN -0.094 nan 8.280 nan 0.000 0.518 402 R N -0.258 120.069 120.500 -0.289 0.000 2.080 402 R HA -0.242 4.100 4.340 0.004 0.000 0.236 402 R C 2.652 178.412 176.300 -0.901 0.000 1.137 402 R CA 1.993 57.791 56.100 -0.504 0.000 0.943 402 R CB -1.276 28.832 30.300 -0.320 0.000 0.846 402 R HN 0.616 nan 8.270 nan 0.000 0.431 403 C N 0.573 119.504 119.300 -0.615 0.000 2.413 403 C HA -0.082 4.381 4.460 0.004 0.000 0.276 403 C C 2.545 177.292 174.990 -0.405 0.000 1.248 403 C CA 0.734 59.463 59.018 -0.482 0.000 1.742 403 C CB -1.179 26.459 27.740 -0.171 0.000 2.017 403 C HN 0.650 nan 8.230 nan 0.000 0.481 404 L N 2.438 123.403 121.223 -0.430 0.000 2.083 404 L HA -0.038 4.304 4.340 0.004 0.000 0.209 404 L C 2.802 179.431 176.870 -0.402 0.000 1.083 404 L CA 2.670 57.273 54.840 -0.394 0.000 0.752 404 L CB -0.700 41.071 42.059 -0.480 0.000 0.899 404 L HN 0.641 nan 8.230 nan 0.000 0.433 405 S N -2.121 113.231 115.700 -0.580 0.000 2.607 405 S HA -0.050 4.422 4.470 0.004 0.000 0.224 405 S C 1.795 176.322 174.600 -0.122 0.000 0.969 405 S CA 0.345 58.291 58.200 -0.423 0.000 0.927 405 S CB -0.995 61.892 63.200 -0.522 0.000 0.772 405 S HN 0.499 nan 8.310 nan 0.000 0.533 406 F N 0.657 120.514 119.950 -0.155 0.000 2.615 406 F HA 0.235 4.764 4.527 0.003 0.000 0.297 406 F C 1.515 177.263 175.800 -0.087 0.000 1.124 406 F CA -0.498 57.442 58.000 -0.100 0.000 1.451 406 F CB 0.092 39.041 39.000 -0.084 0.000 1.103 406 F HN 0.279 nan 8.300 nan 0.000 0.569 407 Q N 2.391 122.234 119.800 0.071 0.000 2.286 407 Q HA 0.159 4.501 4.340 0.004 0.000 0.267 407 Q C -2.442 173.561 176.000 0.004 0.000 1.028 407 Q CA -1.969 53.843 55.803 0.015 0.000 0.901 407 Q CB 0.619 29.336 28.738 -0.035 0.000 1.183 407 Q HN -0.097 nan 8.270 nan 0.000 0.392 408 P HA -0.041 nan 4.420 nan 0.000 0.265 408 P C -0.715 176.581 177.300 -0.006 0.000 1.193 408 P CA 0.424 63.525 63.100 0.002 0.000 0.765 408 P CB 0.594 32.293 31.700 -0.002 0.000 0.823 409 E N -0.973 119.225 120.200 -0.004 0.000 3.628 409 E HA -0.262 4.090 4.350 0.004 0.000 0.309 409 E C 1.078 177.671 176.600 -0.011 0.000 0.839 409 E CA 0.710 57.107 56.400 -0.005 0.000 1.123 409 E CB -2.217 27.481 29.700 -0.003 0.000 1.568 409 E HN 0.598 nan 8.360 nan 0.000 0.440 410 C N 1.085 120.371 119.300 -0.023 0.000 2.446 410 C HA -0.130 4.332 4.460 0.004 0.000 0.277 410 C C 3.055 178.028 174.990 -0.028 0.000 1.275 410 C CA 1.735 60.728 59.018 -0.041 0.000 1.727 410 C CB -1.083 26.608 27.740 -0.082 0.000 2.010 410 C HN 0.708 nan 8.230 nan 0.000 0.486 411 S N 1.005 116.695 115.700 -0.016 0.000 2.387 411 S HA -0.255 4.217 4.470 0.004 0.000 0.230 411 S C 1.770 176.379 174.600 0.015 0.000 1.035 411 S CA 2.183 60.388 58.200 0.008 0.000 1.014 411 S CB -0.792 62.418 63.200 0.017 0.000 0.836 411 S HN 0.719 nan 8.310 nan 0.000 0.466 412 M N 0.949 120.554 119.600 0.008 0.000 2.358 412 M HA 0.021 4.503 4.480 0.004 0.000 0.264 412 M C 1.989 178.294 176.300 0.010 0.000 1.064 412 M CA 1.223 56.529 55.300 0.010 0.000 1.093 412 M CB -0.398 32.207 32.600 0.009 0.000 1.401 412 M HN 0.324 nan 8.290 nan 0.000 0.440 413 K N 0.041 120.445 120.400 0.005 0.000 2.400 413 K HA 0.181 4.503 4.320 0.004 0.000 0.194 413 K C 0.809 177.412 176.600 0.005 0.000 1.033 413 K CA 0.268 56.557 56.287 0.004 0.000 1.021 413 K CB 0.312 32.809 32.500 -0.004 0.000 0.808 413 K HN 0.298 nan 8.250 nan 0.000 0.505 414 L N -0.239 120.994 121.223 0.017 0.000 2.935 414 L HA 0.314 4.656 4.340 0.004 0.000 0.214 414 L C 0.712 177.593 176.870 0.018 0.000 1.574 414 L CA -0.772 54.087 54.840 0.032 0.000 1.628 414 L CB 0.674 42.785 42.059 0.087 0.000 2.455 414 L HN -0.007 nan 8.230 nan 0.000 0.578 415 T N -4.998 109.572 114.554 0.027 0.000 2.883 415 T HA 0.387 4.739 4.350 0.004 0.000 0.301 415 T C -2.466 172.245 174.700 0.019 0.000 1.158 415 T CA -1.645 60.460 62.100 0.008 0.000 1.007 415 T CB 1.849 70.704 68.868 -0.021 0.000 1.186 415 T HN 0.118 nan 8.240 nan 0.000 0.499 416 P HA -0.087 nan 4.420 nan 0.000 0.215 416 P C 1.726 179.021 177.300 -0.009 0.000 1.157 416 P CA 0.498 63.601 63.100 0.006 0.000 0.874 416 P CB -0.013 31.687 31.700 -0.001 0.000 0.790 417 L N -0.572 120.635 121.223 -0.027 0.000 2.042 417 L HA -0.152 4.190 4.340 0.004 0.000 0.210 417 L C 2.198 179.019 176.870 -0.082 0.000 1.076 417 L CA 1.890 56.694 54.840 -0.060 0.000 0.749 417 L CB -1.180 40.840 42.059 -0.066 0.000 0.893 417 L HN -0.177 nan 8.230 nan 0.000 0.432 418 V N -0.625 119.277 119.914 -0.020 0.000 2.427 418 V HA -0.283 3.839 4.120 0.004 0.000 0.248 418 V C 2.541 178.682 176.094 0.078 0.000 1.051 418 V CA 1.795 64.129 62.300 0.057 0.000 1.048 418 V CB -0.476 31.447 31.823 0.166 0.000 0.666 418 V HN 0.423 nan 8.190 nan 0.000 0.456 419 L N -0.196 121.082 121.223 0.092 0.000 2.083 419 L HA -0.187 4.155 4.340 0.004 0.000 0.209 419 L C 2.639 179.537 176.870 0.046 0.000 1.083 419 L CA 1.898 56.815 54.840 0.128 0.000 0.752 419 L CB -0.476 41.642 42.059 0.098 0.000 0.899 419 L HN 0.417 nan 8.230 nan 0.000 0.433 420 E N -0.092 120.090 120.200 -0.029 0.000 2.158 420 E HA -0.135 4.217 4.350 0.004 0.000 0.191 420 E C 2.184 178.692 176.600 -0.152 0.000 0.982 420 E CA 0.897 57.258 56.400 -0.064 0.000 0.823 420 E CB 0.321 29.983 29.700 -0.064 0.000 0.766 420 E HN 0.283 nan 8.360 nan 0.000 0.468 421 V N 0.168 119.905 119.914 -0.296 0.000 2.453 421 V HA -0.152 3.970 4.120 0.004 0.000 0.247 421 V C 1.524 177.196 176.094 -0.704 0.000 1.048 421 V CA 1.450 63.414 62.300 -0.559 0.000 1.049 421 V CB -0.347 30.972 31.823 -0.840 0.000 0.672 421 V HN 0.256 nan 8.190 nan 0.000 0.457 422 F N -0.443 119.366 119.950 -0.235 0.000 2.720 422 F HA 0.464 4.993 4.527 0.003 0.000 0.301 422 F C 1.498 177.177 175.800 -0.201 0.000 1.103 422 F CA 0.224 57.982 58.000 -0.404 0.000 1.291 422 F CB 0.052 38.432 39.000 -1.033 0.000 1.086 422 F HN 0.167 nan 8.300 nan 0.000 0.592 423 G N 0.000 108.859 108.800 0.098 0.000 5.446 423 G HA2 0.000 3.962 3.960 0.004 0.000 0.244 423 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 423 G CA 0.000 45.223 45.100 0.204 0.000 0.502 423 G HN 0.000 nan 8.290 nan 0.000 0.925