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 2e37_1_G DATA FIRST_RESID 2 DATA SEQUENCE KVGIVGSGXV GSATAYALAL LGVAREVVLV DLDRKLAQAH AEDILHATPF DATA SEQUENCE AHPVWVRAGS YGDLEGARAV VLAAGVAQRP GETRLQLLDR NAQVFAQVVP DATA SEQUENCE RVLEAAPEAV LLVATNPVDV XTQVAYRLSG LPPGRVVGSG TILDTARFRA DATA SEQUENCE LLAEYLRVAP QSVHAYVLGE HGDSEVLVWS SAQVGGVPLL EFAEARGRAL DATA SEQUENCE SPEDRARIDE GVRRAAYRII EGKGATYYGI GAGLARLVRA ILTDEKGVYT DATA SEQUENCE VSAFTPEVEG VLEVSLSLPR ILGAGGVEGT VYPSLSPEER EALRRSAEIL DATA SEQUENCE KEAAFALGF 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.594 176.600 -0.010 0.000 0.988 2 K CA 0.000 56.293 56.287 0.010 0.000 0.838 2 K CB 0.000 32.507 32.500 0.012 0.000 1.064 3 V N 2.315 122.215 119.914 -0.024 0.000 2.656 3 V HA 0.792 4.912 4.120 -0.000 0.000 0.307 3 V C 0.288 176.351 176.094 -0.051 0.000 1.051 3 V CA -0.316 61.965 62.300 -0.032 0.000 0.893 3 V CB 1.814 33.620 31.823 -0.028 0.000 0.999 3 V HN 0.867 nan 8.190 nan 0.000 0.426 4 G N 3.351 112.121 108.800 -0.050 0.000 2.432 4 G HA2 0.825 4.785 3.960 -0.000 0.000 0.331 4 G HA3 0.825 4.785 3.960 -0.000 0.000 0.331 4 G C -1.150 173.712 174.900 -0.064 0.000 1.170 4 G CA -0.598 44.462 45.100 -0.066 0.000 0.943 4 G HN 0.608 nan 8.290 nan 0.000 0.483 5 I N 1.157 121.678 120.570 -0.082 0.000 2.529 5 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 5 I C -0.734 175.323 176.117 -0.100 0.000 1.088 5 I CA -0.787 60.467 61.300 -0.078 0.000 1.062 5 I CB 2.391 40.347 38.000 -0.072 0.000 1.218 5 I HN 0.075 nan 8.210 nan 0.000 0.442 6 V N 5.076 124.934 119.914 -0.094 0.000 2.350 6 V HA 0.790 4.910 4.120 -0.000 0.000 0.276 6 V C 0.550 176.595 176.094 -0.082 0.000 1.028 6 V CA -0.303 61.930 62.300 -0.111 0.000 0.860 6 V CB 0.995 32.768 31.823 -0.084 0.000 0.990 6 V HN 1.043 nan 8.190 nan 0.000 0.453 7 G N 3.332 112.085 108.800 -0.079 0.000 2.768 7 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.666 7 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.666 7 G C -0.015 174.848 174.900 -0.061 0.000 1.162 7 G CA -0.097 44.975 45.100 -0.046 0.000 1.226 7 G HN 0.848 nan 8.290 nan 0.000 0.535 8 S N 1.063 116.731 115.700 -0.054 0.000 2.699 8 S HA 0.548 5.018 4.470 -0.000 0.000 0.251 8 S C 1.417 175.980 174.600 -0.060 0.000 1.179 8 S CA 0.810 58.971 58.200 -0.066 0.000 1.200 8 S CB -0.648 62.553 63.200 0.002 0.000 0.848 8 S HN 1.577 nan 8.310 nan 0.000 0.472 12 G N 1.423 110.173 108.800 -0.083 0.000 2.476 12 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 12 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 12 G C 1.698 176.503 174.900 -0.158 0.000 1.164 12 G CA 2.074 47.112 45.100 -0.104 0.000 0.768 12 G HN 0.801 nan 8.290 nan 0.000 0.560 13 S N 0.815 116.328 115.700 -0.311 0.000 2.436 13 S HA 0.324 4.794 4.470 -0.000 0.000 0.228 13 S C 2.531 177.045 174.600 -0.143 0.000 1.014 13 S CA 1.210 59.173 58.200 -0.395 0.000 0.950 13 S CB -0.188 62.362 63.200 -1.083 0.000 0.784 13 S HN 0.581 nan 8.310 nan 0.000 0.504 14 A N 1.992 124.773 122.820 -0.066 0.000 1.930 14 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 14 A C 2.374 180.061 177.584 0.172 0.000 1.175 14 A CA 1.905 54.027 52.037 0.141 0.000 0.627 14 A CB -1.555 17.571 19.000 0.211 0.000 0.815 14 A HN 0.532 nan 8.150 nan 0.000 0.443 15 T N 0.353 114.956 114.554 0.081 0.000 2.746 15 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 15 T C 2.203 176.942 174.700 0.065 0.000 1.039 15 T CA 1.521 63.659 62.100 0.064 0.000 1.142 15 T CB -0.399 68.481 68.868 0.020 0.000 0.866 15 T HN 0.580 nan 8.240 nan 0.000 0.444 16 A N 0.431 123.281 122.820 0.050 0.000 1.930 16 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 16 A C 2.103 179.777 177.584 0.151 0.000 1.175 16 A CA 1.290 53.363 52.037 0.059 0.000 0.627 16 A CB -0.922 18.087 19.000 0.015 0.000 0.815 16 A HN 0.529 nan 8.150 nan 0.000 0.443 17 Y N 0.679 120.998 120.300 0.031 0.000 2.181 17 Y HA -0.076 4.474 4.550 -0.000 0.000 0.288 17 Y C 2.685 178.633 175.900 0.079 0.000 1.146 17 Y CA 0.930 59.072 58.100 0.071 0.000 1.164 17 Y CB -0.735 37.785 38.460 0.100 0.000 0.982 17 Y HN 0.309 nan 8.280 nan 0.000 0.515 18 A N 0.135 123.026 122.820 0.117 0.000 1.877 18 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 18 A C 2.364 179.947 177.584 -0.003 0.000 1.186 18 A CA 1.792 53.834 52.037 0.009 0.000 0.620 18 A CB -1.222 17.815 19.000 0.062 0.000 0.822 18 A HN 0.511 nan 8.150 nan 0.000 0.443 19 L N -0.711 120.528 121.223 0.026 0.000 2.043 19 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 19 L C 3.086 179.969 176.870 0.022 0.000 1.075 19 L CA 1.272 56.120 54.840 0.014 0.000 0.752 19 L CB -0.514 41.554 42.059 0.016 0.000 0.891 19 L HN 0.468 nan 8.230 nan 0.000 0.432 20 A N -0.191 122.655 122.820 0.043 0.000 1.873 20 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 20 A C 2.221 179.845 177.584 0.067 0.000 1.186 20 A CA 1.234 53.313 52.037 0.070 0.000 0.616 20 A CB -0.669 18.397 19.000 0.111 0.000 0.823 20 A HN 0.340 nan 8.150 nan 0.000 0.442 21 L N -0.684 120.511 121.223 -0.046 0.000 2.141 21 L HA -0.098 4.242 4.340 -0.000 0.000 0.209 21 L C 2.022 178.969 176.870 0.129 0.000 1.094 21 L CA 0.849 55.659 54.840 -0.050 0.000 0.763 21 L CB -0.337 41.553 42.059 -0.281 0.000 0.908 21 L HN 0.359 nan 8.230 nan 0.000 0.437 22 L N -0.667 120.601 121.223 0.075 0.000 2.592 22 L HA 0.190 4.530 4.340 -0.000 0.000 0.227 22 L C 1.266 178.076 176.870 -0.100 0.000 1.127 22 L CA 0.253 55.125 54.840 0.054 0.000 0.884 22 L CB -0.382 41.675 42.059 -0.003 0.000 1.065 22 L HN 0.387 nan 8.230 nan 0.000 0.457 23 G N 0.539 109.295 108.800 -0.072 0.000 2.323 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.292 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.292 23 G C 0.699 175.479 174.900 -0.200 0.000 1.040 23 G CA 0.434 45.362 45.100 -0.286 0.000 0.942 23 G HN 0.146 nan 8.290 nan 0.000 0.506 24 V N -0.330 119.528 119.914 -0.093 0.000 2.283 24 V HA 0.293 4.413 4.120 -0.000 0.000 0.243 24 V C 2.050 178.117 176.094 -0.045 0.000 1.039 24 V CA 2.473 64.733 62.300 -0.067 0.000 1.016 24 V CB -0.574 31.224 31.823 -0.041 0.000 0.650 24 V HN 1.262 nan 8.190 nan 0.000 0.449 25 A N -1.105 121.702 122.820 -0.022 0.000 2.322 25 A HA 0.611 4.931 4.320 -0.000 0.000 0.327 25 A C 0.974 178.571 177.584 0.022 0.000 1.134 25 A CA -0.526 51.509 52.037 -0.002 0.000 0.831 25 A CB 1.164 20.165 19.000 0.001 0.000 1.288 25 A HN 0.185 nan 8.150 nan 0.000 0.472 26 R N -0.743 119.782 120.500 0.042 0.000 2.173 26 R HA 0.120 4.460 4.340 -0.000 0.000 0.208 26 R C 0.077 176.460 176.300 0.138 0.000 1.035 26 R CA 0.900 57.047 56.100 0.080 0.000 1.004 26 R CB 0.314 30.658 30.300 0.073 0.000 0.917 26 R HN 0.804 nan 8.270 nan 0.000 0.462 27 E N 0.116 120.379 120.200 0.104 0.000 2.275 27 E HA 0.302 4.652 4.350 -0.000 0.000 0.270 27 E C -1.724 174.867 176.600 -0.014 0.000 0.882 27 E CA -0.638 55.816 56.400 0.091 0.000 0.758 27 E CB 2.214 31.990 29.700 0.128 0.000 1.195 27 E HN -0.178 nan 8.360 nan 0.000 0.419 28 V N 4.237 124.102 119.914 -0.080 0.000 2.483 28 V HA 0.374 4.494 4.120 -0.000 0.000 0.297 28 V C -0.634 175.353 176.094 -0.177 0.000 1.027 28 V CA -0.801 61.443 62.300 -0.094 0.000 0.855 28 V CB 1.787 33.583 31.823 -0.044 0.000 0.995 28 V HN 0.509 nan 8.190 nan 0.000 0.424 29 V N 6.378 126.193 119.914 -0.165 0.000 2.384 29 V HA 0.497 4.617 4.120 -0.000 0.000 0.287 29 V C -0.236 175.767 176.094 -0.152 0.000 1.020 29 V CA -0.494 61.688 62.300 -0.197 0.000 0.850 29 V CB 1.736 33.440 31.823 -0.199 0.000 0.987 29 V HN 0.647 nan 8.190 nan 0.000 0.436 30 L N 5.556 126.690 121.223 -0.149 0.000 2.282 30 L HA 0.669 5.008 4.340 -0.000 0.000 0.288 30 L C -0.623 176.157 176.870 -0.149 0.000 1.033 30 L CA -0.513 54.252 54.840 -0.125 0.000 0.807 30 L CB 1.815 43.823 42.059 -0.085 0.000 1.209 30 L HN 0.371 nan 8.230 nan 0.000 0.423 31 V N 2.567 122.375 119.914 -0.176 0.000 2.656 31 V HA 0.580 4.700 4.120 -0.000 0.000 0.307 31 V C -0.744 175.228 176.094 -0.203 0.000 1.051 31 V CA -0.578 61.573 62.300 -0.248 0.000 0.893 31 V CB 2.133 33.704 31.823 -0.420 0.000 0.999 31 V HN 0.739 nan 8.190 nan 0.000 0.426 32 D N 2.181 122.475 120.400 -0.176 0.000 2.663 32 D HA 0.314 4.954 4.640 -0.000 0.000 0.233 32 D C 0.565 176.816 176.300 -0.082 0.000 1.240 32 D CA -0.586 53.350 54.000 -0.106 0.000 0.774 32 D CB 2.649 43.414 40.800 -0.057 0.000 1.443 32 D HN 0.329 nan 8.370 nan 0.000 0.441 33 L N 0.450 121.650 121.223 -0.039 0.000 2.042 33 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 33 L C 1.097 177.956 176.870 -0.020 0.000 1.076 33 L CA 1.155 55.987 54.840 -0.014 0.000 0.749 33 L CB -0.075 41.990 42.059 0.010 0.000 0.893 33 L HN 0.391 nan 8.230 nan 0.000 0.432 34 D N 0.275 120.663 120.400 -0.021 0.000 2.498 34 D HA -0.001 4.639 4.640 -0.000 0.000 0.229 34 D C 1.283 177.564 176.300 -0.031 0.000 1.188 34 D CA 0.107 54.094 54.000 -0.022 0.000 1.028 34 D CB 0.526 41.315 40.800 -0.019 0.000 1.087 34 D HN 0.094 nan 8.370 nan 0.000 0.510 35 R N 1.726 122.206 120.500 -0.034 0.000 2.117 35 R HA -0.155 4.185 4.340 -0.000 0.000 0.243 35 R C 1.704 177.982 176.300 -0.038 0.000 1.143 35 R CA 0.947 57.023 56.100 -0.040 0.000 0.968 35 R CB 0.174 30.453 30.300 -0.035 0.000 0.863 35 R HN 0.222 nan 8.270 nan 0.000 0.444 36 K N 0.707 121.085 120.400 -0.037 0.000 2.097 36 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 36 K C 2.024 178.587 176.600 -0.062 0.000 1.050 36 K CA 0.684 56.944 56.287 -0.045 0.000 0.938 36 K CB -0.471 32.003 32.500 -0.044 0.000 0.718 36 K HN 0.112 nan 8.250 nan 0.000 0.442 37 L N 1.166 122.353 121.223 -0.059 0.000 2.046 37 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 37 L C 2.119 178.970 176.870 -0.032 0.000 1.077 37 L CA 2.009 56.803 54.840 -0.078 0.000 0.747 37 L CB -0.806 41.232 42.059 -0.034 0.000 0.896 37 L HN 0.138 nan 8.230 nan 0.000 0.432 38 A N -1.171 121.651 122.820 0.003 0.000 1.898 38 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 38 A C 2.157 179.749 177.584 0.013 0.000 1.181 38 A CA 1.631 53.685 52.037 0.029 0.000 0.620 38 A CB -0.551 18.432 19.000 -0.028 0.000 0.819 38 A HN 0.660 nan 8.150 nan 0.000 0.442 39 Q N -0.463 119.324 119.800 -0.021 0.000 2.124 39 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 39 Q C 2.396 178.384 176.000 -0.021 0.000 0.977 39 Q CA 1.307 57.099 55.803 -0.019 0.000 0.850 39 Q CB -0.403 28.322 28.738 -0.023 0.000 0.901 39 Q HN 0.679 nan 8.270 nan 0.000 0.429 40 A N 0.941 123.722 122.820 -0.065 0.000 1.877 40 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 40 A C 1.820 179.344 177.584 -0.101 0.000 1.186 40 A CA 1.425 53.392 52.037 -0.116 0.000 0.620 40 A CB -0.726 18.152 19.000 -0.203 0.000 0.822 40 A HN 0.325 nan 8.150 nan 0.000 0.443 41 H N -0.199 118.837 119.070 -0.056 0.000 2.290 41 H HA -0.101 4.455 4.556 -0.000 0.000 0.298 41 H C 2.606 177.917 175.328 -0.027 0.000 1.087 41 H CA 1.637 57.651 56.048 -0.057 0.000 1.291 41 H CB -0.718 29.005 29.762 -0.065 0.000 1.369 41 H HN 0.482 nan 8.280 nan 0.000 0.492 42 A N 0.687 123.577 122.820 0.117 0.000 1.908 42 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 42 A C 2.406 180.045 177.584 0.090 0.000 1.181 42 A CA 2.017 54.094 52.037 0.067 0.000 0.627 42 A CB -0.483 18.522 19.000 0.008 0.000 0.818 42 A HN 0.570 nan 8.150 nan 0.000 0.445 43 E N -0.625 119.622 120.200 0.079 0.000 2.107 43 E HA -0.210 4.140 4.350 -0.000 0.000 0.191 43 E C 1.628 178.310 176.600 0.137 0.000 0.982 43 E CA 1.139 57.609 56.400 0.117 0.000 0.809 43 E CB -0.125 29.618 29.700 0.072 0.000 0.756 43 E HN 0.540 nan 8.360 nan 0.000 0.459 44 D N 0.247 120.678 120.400 0.051 0.000 2.097 44 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 44 D C 1.895 178.278 176.300 0.138 0.000 0.984 44 D CA 1.126 55.136 54.000 0.017 0.000 0.826 44 D CB -0.082 40.701 40.800 -0.028 0.000 0.973 44 D HN 0.270 nan 8.370 nan 0.000 0.460 45 I N 0.057 120.719 120.570 0.154 0.000 2.226 45 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 45 I C 2.359 178.636 176.117 0.266 0.000 1.100 45 I CA 0.546 61.987 61.300 0.235 0.000 1.374 45 I CB -0.197 37.932 38.000 0.215 0.000 1.057 45 I HN 0.094 nan 8.210 nan 0.000 0.413 46 L N 0.008 121.368 121.223 0.227 0.000 2.353 46 L HA -0.220 4.120 4.340 -0.000 0.000 0.220 46 L C 2.271 179.273 176.870 0.219 0.000 1.133 46 L CA 1.769 56.736 54.840 0.211 0.000 0.798 46 L CB -0.617 41.560 42.059 0.196 0.000 0.922 46 L HN 0.199 nan 8.230 nan 0.000 0.445 47 H N -1.033 118.125 119.070 0.147 0.000 2.457 47 H HA 0.084 4.640 4.556 -0.000 0.000 0.294 47 H C 2.131 177.623 175.328 0.273 0.000 1.064 47 H CA 1.145 57.296 56.048 0.172 0.000 1.330 47 H CB 0.080 29.935 29.762 0.154 0.000 1.395 47 H HN 0.490 nan 8.280 nan 0.000 0.541 48 A N -0.324 122.737 122.820 0.401 0.000 2.072 48 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 48 A C 2.405 180.177 177.584 0.314 0.000 1.156 48 A CA 1.199 53.510 52.037 0.456 0.000 0.701 48 A CB -0.712 18.578 19.000 0.482 0.000 0.816 48 A HN 0.551 nan 8.150 nan 0.000 0.458 49 T N -1.588 113.072 114.554 0.176 0.000 2.849 49 T HA -0.076 4.274 4.350 -0.000 0.000 0.270 49 T C -0.476 174.185 174.700 -0.065 0.000 1.066 49 T CA 1.498 63.642 62.100 0.074 0.000 1.130 49 T CB -1.433 67.486 68.868 0.085 0.000 0.864 49 T HN 0.361 nan 8.240 nan 0.000 0.481 50 P HA 0.133 nan 4.420 nan 0.000 0.233 50 P C 0.321 177.258 177.300 -0.605 0.000 1.167 50 P CA 0.517 63.326 63.100 -0.485 0.000 0.770 50 P CB -0.292 30.975 31.700 -0.721 0.000 0.837 51 F N -1.784 118.157 119.950 -0.015 0.000 2.639 51 F HA 0.516 5.043 4.527 -0.000 0.000 0.300 51 F C 1.431 177.181 175.800 -0.082 0.000 1.109 51 F CA -0.237 57.744 58.000 -0.032 0.000 1.335 51 F CB -0.231 38.770 39.000 0.001 0.000 1.014 51 F HN -0.069 nan 8.300 nan 0.000 0.537 52 A N -1.557 121.238 122.820 -0.043 0.000 2.196 52 A HA 0.414 4.734 4.320 -0.000 0.000 0.174 52 A C -0.633 176.719 177.584 -0.387 0.000 1.272 52 A CA -0.350 51.558 52.037 -0.215 0.000 2.185 52 A CB 0.693 19.633 19.000 -0.099 0.000 2.596 52 A HN 0.087 nan 8.150 nan 0.000 1.043 53 H N 0.734 119.808 119.070 0.007 0.000 2.529 53 H HA 0.455 5.011 4.556 -0.000 0.000 0.348 53 H C -2.598 172.735 175.328 0.008 0.000 1.152 53 H CA -1.872 54.178 56.048 0.003 0.000 1.202 53 H CB 1.442 31.208 29.762 0.006 0.000 1.562 53 H HN 0.310 nan 8.280 nan 0.000 0.515 54 P HA 0.069 nan 4.420 nan 0.000 0.268 54 P C -0.529 176.834 177.300 0.106 0.000 1.485 54 P CA -0.052 63.094 63.100 0.076 0.000 1.102 54 P CB 0.029 31.752 31.700 0.039 0.000 1.501 55 V N 4.492 124.484 119.914 0.130 0.000 2.540 55 V HA 0.259 4.379 4.120 -0.000 0.000 0.302 55 V C -0.364 175.866 176.094 0.227 0.000 1.035 55 V CA -0.693 61.699 62.300 0.153 0.000 0.873 55 V CB 2.234 34.134 31.823 0.127 0.000 0.992 55 V HN 0.465 nan 8.190 nan 0.000 0.428 56 W N 6.392 127.705 121.300 0.022 0.000 2.433 56 W HA 0.582 5.242 4.660 -0.000 0.000 0.331 56 W C -0.704 175.831 176.519 0.027 0.000 1.110 56 W CA -0.813 56.544 57.345 0.020 0.000 1.450 56 W CB 0.682 30.149 29.460 0.011 0.000 1.348 56 W HN 0.342 nan 8.180 nan 0.000 0.415 57 V N 8.378 128.336 119.914 0.072 0.000 2.427 57 V HA 0.631 4.751 4.120 -0.000 0.000 0.286 57 V C -0.122 175.855 176.094 -0.195 0.000 1.034 57 V CA -0.707 61.547 62.300 -0.078 0.000 0.893 57 V CB 1.093 32.942 31.823 0.044 0.000 0.982 57 V HN 0.495 nan 8.190 nan 0.000 0.452 58 R N 3.613 123.922 120.500 -0.319 0.000 2.692 58 R HA 0.881 5.221 4.340 -0.000 0.000 0.269 58 R C -1.010 175.156 176.300 -0.223 0.000 1.030 58 R CA -0.727 55.197 56.100 -0.294 0.000 0.882 58 R CB 1.687 31.664 30.300 -0.538 0.000 1.250 58 R HN 0.690 nan 8.270 nan 0.000 0.465 59 A N 0.500 123.233 122.820 -0.144 0.000 2.293 59 A HA 0.891 5.211 4.320 -0.000 0.000 0.302 59 A C 0.040 177.542 177.584 -0.138 0.000 1.119 59 A CA 0.041 52.006 52.037 -0.119 0.000 0.823 59 A CB 0.993 19.951 19.000 -0.069 0.000 1.097 59 A HN 1.055 nan 8.150 nan 0.000 0.491 60 G N -0.608 108.106 108.800 -0.143 0.000 2.554 60 G HA2 0.593 4.553 3.960 -0.000 0.000 0.306 60 G HA3 0.593 4.553 3.960 -0.000 0.000 0.306 60 G C -0.420 174.389 174.900 -0.153 0.000 1.320 60 G CA 0.265 45.286 45.100 -0.133 0.000 0.800 60 G HN 1.570 nan 8.290 nan 0.000 0.481 61 S N -1.493 114.132 115.700 -0.125 0.000 2.767 61 S HA 0.511 4.981 4.470 -0.000 0.000 0.300 61 S C 0.823 175.341 174.600 -0.137 0.000 1.123 61 S CA -0.516 57.598 58.200 -0.144 0.000 0.992 61 S CB 1.096 64.273 63.200 -0.038 0.000 1.138 61 S HN 0.499 nan 8.310 nan 0.000 0.550 62 Y N 0.966 121.242 120.300 -0.041 0.000 2.193 62 Y HA 0.002 4.552 4.550 -0.000 0.000 0.285 62 Y C 2.729 178.607 175.900 -0.037 0.000 1.166 62 Y CA 1.757 59.831 58.100 -0.043 0.000 1.181 62 Y CB -1.098 37.338 38.460 -0.041 0.000 0.976 62 Y HN 0.883 nan 8.280 nan 0.000 0.520 63 G N -0.598 108.276 108.800 0.123 0.000 2.470 63 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.220 63 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.220 63 G C 1.182 176.099 174.900 0.029 0.000 1.121 63 G CA 1.163 46.301 45.100 0.064 0.000 0.766 63 G HN 0.334 nan 8.290 nan 0.000 0.553 64 D N 0.086 120.486 120.400 -0.001 0.000 2.349 64 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 64 D C 1.989 178.266 176.300 -0.040 0.000 1.029 64 D CA 0.092 54.073 54.000 -0.032 0.000 0.879 64 D CB 0.328 41.081 40.800 -0.078 0.000 0.906 64 D HN 0.323 nan 8.370 nan 0.000 0.528 65 L N 0.693 121.909 121.223 -0.012 0.000 2.592 65 L HA 0.097 4.437 4.340 -0.000 0.000 0.227 65 L C 0.568 177.440 176.870 0.004 0.000 1.127 65 L CA 0.100 54.934 54.840 -0.010 0.000 0.884 65 L CB 0.009 42.080 42.059 0.020 0.000 1.065 65 L HN -0.222 nan 8.230 nan 0.000 0.457 66 E N 0.740 120.947 120.200 0.011 0.000 2.415 66 E HA 0.137 4.487 4.350 -0.000 0.000 0.260 66 E C 1.088 177.696 176.600 0.014 0.000 1.016 66 E CA 0.713 57.122 56.400 0.015 0.000 0.924 66 E CB 0.452 30.163 29.700 0.020 0.000 0.961 66 E HN 0.353 nan 8.360 nan 0.000 0.459 67 G N 2.528 111.336 108.800 0.012 0.000 2.213 67 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.236 67 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.236 67 G C 0.448 175.354 174.900 0.009 0.000 0.991 67 G CA -0.187 44.922 45.100 0.014 0.000 0.629 67 G HN 0.818 nan 8.290 nan 0.000 0.517 68 A N 0.673 123.494 122.820 0.002 0.000 2.548 68 A HA 0.528 4.848 4.320 -0.000 0.000 0.247 68 A C 1.556 179.137 177.584 -0.003 0.000 1.067 68 A CA 0.908 52.942 52.037 -0.005 0.000 0.757 68 A CB 0.192 19.185 19.000 -0.012 0.000 0.996 68 A HN 0.314 nan 8.150 nan 0.000 0.504 69 R N 1.146 121.643 120.500 -0.004 0.000 2.193 69 R HA 0.182 4.522 4.340 -0.000 0.000 0.213 69 R C 0.510 176.805 176.300 -0.009 0.000 1.055 69 R CA 1.305 57.403 56.100 -0.004 0.000 0.995 69 R CB -0.377 29.921 30.300 -0.003 0.000 0.893 69 R HN 0.897 nan 8.270 nan 0.000 0.459 70 A N -0.203 122.609 122.820 -0.014 0.000 2.574 70 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 70 A C -1.371 176.199 177.584 -0.024 0.000 1.062 70 A CA -0.545 51.481 52.037 -0.019 0.000 0.686 70 A CB 2.075 21.060 19.000 -0.025 0.000 1.285 70 A HN -0.095 nan 8.150 nan 0.000 0.403 71 V N 1.696 121.595 119.914 -0.025 0.000 2.569 71 V HA 0.419 4.539 4.120 -0.000 0.000 0.301 71 V C -0.341 175.731 176.094 -0.037 0.000 1.044 71 V CA -0.628 61.653 62.300 -0.032 0.000 0.874 71 V CB 1.650 33.458 31.823 -0.026 0.000 1.002 71 V HN 0.765 nan 8.190 nan 0.000 0.424 72 V N 6.128 126.018 119.914 -0.040 0.000 2.530 72 V HA 0.355 4.475 4.120 -0.000 0.000 0.282 72 V C 0.082 176.147 176.094 -0.048 0.000 1.048 72 V CA -0.324 61.955 62.300 -0.035 0.000 0.997 72 V CB 1.386 33.191 31.823 -0.030 0.000 0.987 72 V HN 0.626 nan 8.190 nan 0.000 0.477 73 L N 4.851 126.051 121.223 -0.039 0.000 2.297 73 L HA 0.573 4.913 4.340 -0.000 0.000 0.277 73 L C 0.594 177.482 176.870 0.031 0.000 1.040 73 L CA -0.215 54.577 54.840 -0.080 0.000 0.867 73 L CB 1.008 42.944 42.059 -0.205 0.000 1.244 73 L HN 0.764 nan 8.230 nan 0.000 0.433 74 A N 2.530 125.359 122.820 0.015 0.000 2.749 74 A HA 0.680 5.000 4.320 -0.000 0.000 0.299 74 A C 0.540 178.158 177.584 0.056 0.000 1.105 74 A CA -0.214 51.854 52.037 0.052 0.000 0.987 74 A CB 0.325 19.333 19.000 0.014 0.000 1.180 74 A HN 0.596 nan 8.150 nan 0.000 0.528 75 A N -0.138 122.730 122.820 0.081 0.000 2.306 75 A HA 0.843 5.163 4.320 -0.000 0.000 0.314 75 A C 0.421 178.117 177.584 0.186 0.000 1.164 75 A CA 0.173 52.263 52.037 0.088 0.000 0.822 75 A CB 0.751 19.774 19.000 0.038 0.000 1.130 75 A HN 1.546 nan 8.150 nan 0.000 0.496 76 G N -0.644 108.228 108.800 0.121 0.000 2.451 76 G HA2 0.628 4.588 3.960 -0.000 0.000 0.292 76 G HA3 0.628 4.588 3.960 -0.000 0.000 0.292 76 G C -0.919 174.019 174.900 0.063 0.000 1.427 76 G CA 0.176 45.342 45.100 0.111 0.000 0.792 76 G HN 1.913 nan 8.290 nan 0.000 0.498 77 V N -2.074 117.867 119.914 0.046 0.000 2.881 77 V HA 0.957 5.077 4.120 -0.000 0.000 0.316 77 V C 0.561 176.666 176.094 0.018 0.000 1.070 77 V CA -0.457 61.861 62.300 0.030 0.000 0.976 77 V CB 1.343 33.184 31.823 0.030 0.000 1.038 77 V HN 2.073 nan 8.190 nan 0.000 0.446 78 A N 2.011 124.839 122.820 0.013 0.000 2.327 78 A HA 0.534 4.854 4.320 -0.000 0.000 0.283 78 A C 0.094 177.682 177.584 0.007 0.000 1.127 78 A CA -0.473 51.569 52.037 0.008 0.000 0.810 78 A CB 0.625 19.628 19.000 0.005 0.000 1.066 78 A HN 1.053 nan 8.150 nan 0.000 0.492 79 Q N 1.052 120.855 119.800 0.005 0.000 2.392 79 Q HA 0.204 4.544 4.340 -0.000 0.000 0.262 79 Q C -0.320 175.683 176.000 0.005 0.000 1.003 79 Q CA 0.160 55.966 55.803 0.005 0.000 0.888 79 Q CB 0.452 29.192 28.738 0.003 0.000 1.260 79 Q HN 0.682 nan 8.270 nan 0.000 0.435 80 R N 4.286 124.789 120.500 0.006 0.000 2.254 80 R HA 0.283 4.623 4.340 -0.000 0.000 0.318 80 R C -2.280 174.023 176.300 0.005 0.000 1.031 80 R CA -1.892 54.211 56.100 0.006 0.000 0.905 80 R CB 0.728 31.032 30.300 0.007 0.000 1.050 80 R HN 0.493 nan 8.270 nan 0.000 0.456 81 P HA -0.016 nan 4.420 nan 0.000 0.254 81 P C 0.484 177.787 177.300 0.005 0.000 1.186 81 P CA 0.912 64.015 63.100 0.004 0.000 0.868 81 P CB 0.493 32.195 31.700 0.003 0.000 0.856 82 G N 2.381 111.184 108.800 0.006 0.000 2.336 82 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.194 82 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.194 82 G C 0.118 175.022 174.900 0.007 0.000 0.999 82 G CA -0.108 44.995 45.100 0.006 0.000 0.669 82 G HN 0.608 nan 8.290 nan 0.000 0.482 83 E N 1.535 121.739 120.200 0.007 0.000 2.349 83 E HA 0.561 4.911 4.350 -0.000 0.000 0.262 83 E C 0.680 177.285 176.600 0.009 0.000 1.088 83 E CA 0.098 56.503 56.400 0.008 0.000 0.899 83 E CB 0.653 30.358 29.700 0.009 0.000 1.044 83 E HN 0.382 nan 8.360 nan 0.000 0.420 84 T N -0.477 114.083 114.554 0.010 0.000 2.816 84 T HA 0.143 4.493 4.350 -0.000 0.000 0.282 84 T C 0.969 175.675 174.700 0.010 0.000 0.993 84 T CA -0.495 61.611 62.100 0.010 0.000 0.994 84 T CB 1.497 70.373 68.868 0.012 0.000 1.025 84 T HN 0.676 nan 8.240 nan 0.000 0.529 85 R N 0.126 120.631 120.500 0.009 0.000 2.073 85 R HA -0.023 4.317 4.340 -0.000 0.000 0.234 85 R C 2.200 178.505 176.300 0.008 0.000 1.134 85 R CA 1.643 57.746 56.100 0.006 0.000 0.952 85 R CB -1.449 28.854 30.300 0.005 0.000 0.850 85 R HN 0.644 nan 8.270 nan 0.000 0.433 86 L N 0.755 121.987 121.223 0.015 0.000 2.043 86 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 86 L C 2.324 179.209 176.870 0.023 0.000 1.075 86 L CA 2.254 57.108 54.840 0.023 0.000 0.752 86 L CB -0.822 41.254 42.059 0.030 0.000 0.891 86 L HN 0.382 nan 8.230 nan 0.000 0.432 87 Q N -0.852 118.960 119.800 0.020 0.000 2.050 87 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 87 Q C 2.104 178.114 176.000 0.016 0.000 0.980 87 Q CA 2.301 58.116 55.803 0.020 0.000 0.840 87 Q CB -0.624 28.124 28.738 0.017 0.000 0.898 87 Q HN 0.528 nan 8.270 nan 0.000 0.424 88 L N -0.579 120.650 121.223 0.009 0.000 2.046 88 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 88 L C 1.761 178.627 176.870 -0.006 0.000 1.077 88 L CA 1.572 56.413 54.840 0.003 0.000 0.747 88 L CB -0.798 41.260 42.059 -0.001 0.000 0.896 88 L HN 0.312 nan 8.230 nan 0.000 0.432 89 L N -0.019 121.198 121.223 -0.010 0.000 2.046 89 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 89 L C 2.346 179.207 176.870 -0.015 0.000 1.077 89 L CA 2.096 56.918 54.840 -0.030 0.000 0.747 89 L CB -1.364 40.682 42.059 -0.021 0.000 0.896 89 L HN 0.478 nan 8.230 nan 0.000 0.432 90 D N -0.933 119.482 120.400 0.024 0.000 2.144 90 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 90 D C 2.346 178.674 176.300 0.046 0.000 0.984 90 D CA 1.035 55.069 54.000 0.056 0.000 0.834 90 D CB 0.126 40.962 40.800 0.061 0.000 0.955 90 D HN 0.129 nan 8.370 nan 0.000 0.465 91 R N -0.220 120.297 120.500 0.029 0.000 2.096 91 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 91 R C 1.929 178.249 176.300 0.033 0.000 1.127 91 R CA 1.016 57.136 56.100 0.034 0.000 0.968 91 R CB -0.199 30.117 30.300 0.027 0.000 0.861 91 R HN 0.291 nan 8.270 nan 0.000 0.440 92 N N 0.619 119.317 118.700 -0.003 0.000 2.171 92 N HA -0.083 4.657 4.740 -0.000 0.000 0.184 92 N C 1.670 177.147 175.510 -0.054 0.000 1.021 92 N CA 1.245 54.279 53.050 -0.027 0.000 0.854 92 N CB -0.199 38.220 38.487 -0.113 0.000 0.994 92 N HN 0.168 nan 8.380 nan 0.000 0.426 93 A N 1.525 124.288 122.820 -0.095 0.000 1.917 93 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 93 A C 2.104 179.747 177.584 0.097 0.000 1.182 93 A CA 1.295 53.277 52.037 -0.091 0.000 0.633 93 A CB -0.439 18.560 19.000 -0.002 0.000 0.819 93 A HN 0.207 nan 8.150 nan 0.000 0.448 94 Q N -0.402 119.464 119.800 0.111 0.000 2.170 94 Q HA -0.091 4.249 4.340 -0.000 0.000 0.203 94 Q C 2.281 178.365 176.000 0.139 0.000 0.976 94 Q CA 1.455 57.333 55.803 0.125 0.000 0.858 94 Q CB -0.838 27.954 28.738 0.091 0.000 0.907 94 Q HN 0.500 nan 8.270 nan 0.000 0.433 95 V N 0.232 120.244 119.914 0.165 0.000 2.427 95 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 95 V C 1.926 178.169 176.094 0.248 0.000 1.051 95 V CA 1.319 63.733 62.300 0.191 0.000 1.048 95 V CB -0.580 31.372 31.823 0.215 0.000 0.666 95 V HN 0.149 nan 8.190 nan 0.000 0.456 96 F N 0.774 120.727 119.950 0.005 0.000 2.234 96 F HA -0.022 4.505 4.527 -0.000 0.000 0.299 96 F C 2.363 178.164 175.800 0.002 0.000 1.087 96 F CA 0.927 58.922 58.000 -0.009 0.000 1.340 96 F CB -0.876 38.092 39.000 -0.054 0.000 1.031 96 F HN 0.104 nan 8.300 nan 0.000 0.500 97 A N -0.753 122.194 122.820 0.211 0.000 2.070 97 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 97 A C 2.129 179.744 177.584 0.052 0.000 1.159 97 A CA 1.247 53.362 52.037 0.131 0.000 0.656 97 A CB -0.350 18.738 19.000 0.146 0.000 0.800 97 A HN 0.305 nan 8.150 nan 0.000 0.453 98 Q N -0.770 119.058 119.800 0.047 0.000 2.165 98 Q HA 0.026 4.366 4.340 -0.000 0.000 0.197 98 Q C 2.264 178.216 176.000 -0.079 0.000 0.952 98 Q CA 1.369 57.169 55.803 -0.006 0.000 0.848 98 Q CB -0.563 28.194 28.738 0.031 0.000 0.931 98 Q HN 0.477 nan 8.270 nan 0.000 0.470 99 V N 0.436 120.308 119.914 -0.069 0.000 2.379 99 V HA -0.132 3.988 4.120 -0.000 0.000 0.243 99 V C 2.476 178.457 176.094 -0.187 0.000 1.035 99 V CA 0.900 63.128 62.300 -0.120 0.000 1.035 99 V CB -0.464 31.282 31.823 -0.129 0.000 0.673 99 V HN 0.030 nan 8.190 nan 0.000 0.457 100 V N 1.528 121.334 119.914 -0.179 0.000 2.252 100 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 100 V C 0.387 176.403 176.094 -0.130 0.000 1.056 100 V CA 2.828 65.042 62.300 -0.144 0.000 1.022 100 V CB -2.097 29.680 31.823 -0.076 0.000 0.641 100 V HN 0.527 nan 8.190 nan 0.000 0.445 101 P HA -0.181 nan 4.420 nan 0.000 0.216 101 P C 1.562 178.743 177.300 -0.197 0.000 1.153 101 P CA 1.567 64.589 63.100 -0.130 0.000 0.848 101 P CB -0.164 31.474 31.700 -0.103 0.000 0.787 102 R N -0.344 119.954 120.500 -0.337 0.000 2.096 102 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 102 R C 2.446 178.496 176.300 -0.417 0.000 1.127 102 R CA 0.985 56.753 56.100 -0.554 0.000 0.968 102 R CB -1.067 28.499 30.300 -1.224 0.000 0.861 102 R HN 0.091 nan 8.270 nan 0.000 0.440 103 V N 1.450 121.205 119.914 -0.265 0.000 2.307 103 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 103 V C 2.235 178.307 176.094 -0.036 0.000 1.045 103 V CA 1.593 63.880 62.300 -0.021 0.000 1.024 103 V CB -0.331 31.499 31.823 0.011 0.000 0.651 103 V HN 0.290 nan 8.190 nan 0.000 0.449 104 L N -0.157 121.025 121.223 -0.068 0.000 2.201 104 L HA -0.161 4.178 4.340 -0.000 0.000 0.212 104 L C 2.534 179.375 176.870 -0.047 0.000 1.105 104 L CA 1.352 56.162 54.840 -0.050 0.000 0.775 104 L CB -0.454 41.572 42.059 -0.055 0.000 0.913 104 L HN 0.404 nan 8.230 nan 0.000 0.440 105 E N 0.779 120.937 120.200 -0.069 0.000 2.031 105 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 105 E C 2.161 178.744 176.600 -0.028 0.000 0.994 105 E CA 1.664 58.031 56.400 -0.056 0.000 0.800 105 E CB -0.063 29.588 29.700 -0.082 0.000 0.752 105 E HN 0.350 nan 8.360 nan 0.000 0.447 106 A N -0.055 122.757 122.820 -0.014 0.000 1.929 106 A HA 0.307 4.627 4.320 -0.000 0.000 0.216 106 A C 1.419 179.010 177.584 0.012 0.000 1.176 106 A CA 1.232 53.278 52.037 0.016 0.000 0.628 106 A CB -0.153 18.881 19.000 0.057 0.000 0.816 106 A HN 0.314 nan 8.150 nan 0.000 0.444 107 A N -0.707 122.117 122.820 0.007 0.000 3.030 107 A HA 0.615 4.935 4.320 -0.000 0.000 0.335 107 A C -1.855 175.726 177.584 -0.005 0.000 1.089 107 A CA -1.023 51.016 52.037 0.003 0.000 0.807 107 A CB 0.456 19.460 19.000 0.006 0.000 1.099 107 A HN 0.111 nan 8.150 nan 0.000 0.474 108 P HA -0.153 nan 4.420 nan 0.000 0.218 108 P C 0.753 178.049 177.300 -0.007 0.000 1.148 108 P CA 1.276 64.370 63.100 -0.011 0.000 0.822 108 P CB 0.371 32.064 31.700 -0.011 0.000 0.784 109 E N -0.901 119.297 120.200 -0.002 0.000 2.403 109 E HA 0.250 4.600 4.350 -0.000 0.000 0.188 109 E C 0.568 177.168 176.600 0.001 0.000 1.056 109 E CA -0.183 56.218 56.400 0.001 0.000 0.892 109 E CB -0.356 29.346 29.700 0.003 0.000 1.049 109 E HN 0.145 nan 8.360 nan 0.000 0.465 110 A N 0.820 123.639 122.820 -0.002 0.000 2.327 110 A HA 0.388 4.708 4.320 -0.000 0.000 0.283 110 A C 0.330 177.914 177.584 -0.001 0.000 1.127 110 A CA -0.491 51.544 52.037 -0.003 0.000 0.810 110 A CB 0.787 19.784 19.000 -0.006 0.000 1.066 110 A HN 0.018 nan 8.150 nan 0.000 0.492 111 V N 3.273 123.185 119.914 -0.002 0.000 2.583 111 V HA 0.184 4.304 4.120 -0.000 0.000 0.287 111 V C 0.179 176.271 176.094 -0.003 0.000 1.051 111 V CA -0.032 62.268 62.300 0.001 0.000 1.010 111 V CB 0.923 32.744 31.823 -0.004 0.000 0.988 111 V HN 0.674 nan 8.190 nan 0.000 0.478 112 L N 6.093 127.320 121.223 0.007 0.000 2.264 112 L HA 0.480 4.820 4.340 -0.000 0.000 0.289 112 L C -0.428 176.447 176.870 0.009 0.000 1.044 112 L CA -0.304 54.538 54.840 0.002 0.000 0.807 112 L CB 1.070 43.135 42.059 0.010 0.000 1.192 112 L HN 0.438 nan 8.230 nan 0.000 0.425 113 L N 4.849 126.070 121.223 -0.003 0.000 2.264 113 L HA 0.348 4.688 4.340 -0.000 0.000 0.287 113 L C -0.329 176.556 176.870 0.024 0.000 1.039 113 L CA -0.620 54.219 54.840 -0.001 0.000 0.829 113 L CB 1.624 43.669 42.059 -0.022 0.000 1.211 113 L HN 0.323 nan 8.230 nan 0.000 0.427 114 V N 3.439 123.389 119.914 0.060 0.000 2.427 114 V HA 0.208 4.328 4.120 -0.000 0.000 0.268 114 V C 0.928 177.079 176.094 0.094 0.000 1.046 114 V CA 0.308 62.683 62.300 0.124 0.000 0.970 114 V CB 1.025 32.955 31.823 0.179 0.000 1.001 114 V HN 0.944 nan 8.190 nan 0.000 0.476 115 A N 3.581 126.465 122.820 0.108 0.000 2.055 115 A HA 0.185 4.505 4.320 -0.000 0.000 0.205 115 A C 1.253 178.898 177.584 0.102 0.000 1.235 115 A CA 0.142 52.226 52.037 0.079 0.000 0.822 115 A CB -0.084 18.949 19.000 0.055 0.000 0.903 115 A HN 0.625 nan 8.150 nan 0.000 0.473 116 T N 3.087 117.732 114.554 0.152 0.000 2.800 116 T HA 0.011 4.361 4.350 -0.000 0.000 0.283 116 T C -0.012 174.715 174.700 0.044 0.000 0.999 116 T CA 0.205 62.379 62.100 0.124 0.000 1.176 116 T CB -0.312 68.692 68.868 0.226 0.000 0.973 116 T HN 0.350 nan 8.240 nan 0.000 0.519 117 N N 4.949 123.671 118.700 0.036 0.000 2.529 117 N HA 0.222 4.962 4.740 -0.000 0.000 0.278 117 N C -2.095 173.393 175.510 -0.036 0.000 1.146 117 N CA -1.283 51.777 53.050 0.017 0.000 0.980 117 N CB 0.816 39.320 38.487 0.028 0.000 1.124 117 N HN 0.431 nan 8.380 nan 0.000 0.458 118 P HA 0.047 nan 4.420 nan 0.000 0.282 118 P C 1.276 178.562 177.300 -0.022 0.000 1.274 118 P CA -0.396 62.686 63.100 -0.030 0.000 0.770 118 P CB 0.830 32.502 31.700 -0.048 0.000 0.867 119 V N 1.392 121.336 119.914 0.050 0.000 2.278 119 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 119 V C 1.667 177.764 176.094 0.005 0.000 1.062 119 V CA 2.073 64.398 62.300 0.042 0.000 1.038 119 V CB -1.364 30.509 31.823 0.084 0.000 0.646 119 V HN 0.361 nan 8.190 nan 0.000 0.447 120 D N 0.778 121.185 120.400 0.012 0.000 2.123 120 D HA -0.052 4.588 4.640 -0.000 0.000 0.196 120 D C 1.380 177.654 176.300 -0.044 0.000 0.992 120 D CA 1.424 55.415 54.000 -0.013 0.000 0.833 120 D CB -0.352 40.441 40.800 -0.012 0.000 0.954 120 D HN 0.482 nan 8.370 nan 0.000 0.455 124 Q N 1.815 121.645 119.800 0.051 0.000 2.050 124 Q HA -0.031 4.309 4.340 -0.000 0.000 0.202 124 Q C 2.065 178.117 176.000 0.086 0.000 0.980 124 Q CA 2.277 58.167 55.803 0.144 0.000 0.840 124 Q CB -0.518 28.269 28.738 0.080 0.000 0.898 124 Q HN 0.417 nan 8.270 nan 0.000 0.424 125 V N 0.708 120.486 119.914 -0.227 0.000 2.261 125 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 125 V C 2.310 178.333 176.094 -0.119 0.000 1.047 125 V CA 1.869 63.813 62.300 -0.593 0.000 1.015 125 V CB -1.307 29.942 31.823 -0.957 0.000 0.642 125 V HN 0.559 nan 8.190 nan 0.000 0.446 126 A N -0.958 121.914 122.820 0.087 0.000 1.940 126 A HA -0.284 4.036 4.320 -0.000 0.000 0.219 126 A C 2.157 179.829 177.584 0.146 0.000 1.176 126 A CA 2.233 54.411 52.037 0.235 0.000 0.631 126 A CB -0.756 18.444 19.000 0.334 0.000 0.814 126 A HN 0.682 nan 8.150 nan 0.000 0.446 127 Y N 0.900 121.236 120.300 0.061 0.000 2.089 127 Y HA -0.198 4.352 4.550 -0.000 0.000 0.282 127 Y C 2.482 178.379 175.900 -0.005 0.000 1.139 127 Y CA 2.048 60.161 58.100 0.023 0.000 1.123 127 Y CB -0.349 38.132 38.460 0.034 0.000 0.980 127 Y HN 0.253 nan 8.280 nan 0.000 0.493 128 R N -0.439 119.959 120.500 -0.171 0.000 2.127 128 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 128 R C 2.020 178.248 176.300 -0.120 0.000 1.134 128 R CA 1.465 57.445 56.100 -0.201 0.000 0.975 128 R CB -0.809 29.630 30.300 0.231 0.000 0.865 128 R HN 0.342 nan 8.270 nan 0.000 0.447 129 L N 1.122 122.354 121.223 0.014 0.000 2.240 129 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 129 L C 2.484 179.322 176.870 -0.053 0.000 1.106 129 L CA 1.548 56.412 54.840 0.041 0.000 0.793 129 L CB -0.401 41.728 42.059 0.117 0.000 0.927 129 L HN 0.196 nan 8.230 nan 0.000 0.446 130 S N -1.362 114.269 115.700 -0.115 0.000 2.414 130 S HA 0.090 4.560 4.470 -0.000 0.000 0.227 130 S C 1.748 176.267 174.600 -0.136 0.000 1.022 130 S CA 0.500 58.636 58.200 -0.106 0.000 0.958 130 S CB -0.515 62.640 63.200 -0.075 0.000 0.797 130 S HN 0.463 nan 8.310 nan 0.000 0.493 131 G N 1.158 109.821 108.800 -0.228 0.000 2.168 131 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 131 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 131 G C -0.070 174.751 174.900 -0.132 0.000 0.997 131 G CA 0.682 45.669 45.100 -0.187 0.000 0.708 131 G HN 0.565 nan 8.290 nan 0.000 0.520 132 L N 0.706 121.854 121.223 -0.125 0.000 2.387 132 L HA 0.541 4.881 4.340 -0.000 0.000 0.266 132 L C -1.426 175.474 176.870 0.050 0.000 1.059 132 L CA -2.511 52.313 54.840 -0.026 0.000 0.801 132 L CB 0.972 43.040 42.059 0.014 0.000 1.223 132 L HN -0.095 nan 8.230 nan 0.000 0.456 133 P HA 0.091 nan 4.420 nan 0.000 0.268 133 P C -2.295 175.140 177.300 0.225 0.000 1.205 133 P CA -1.130 62.058 63.100 0.146 0.000 0.771 133 P CB 0.111 31.860 31.700 0.083 0.000 0.858 134 P HA -0.243 nan 4.420 nan 0.000 0.219 134 P C 1.579 178.913 177.300 0.055 0.000 1.161 134 P CA 2.461 65.569 63.100 0.013 0.000 0.909 134 P CB -0.534 31.157 31.700 -0.016 0.000 0.793 135 G N -1.104 107.731 108.800 0.059 0.000 2.625 135 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.214 135 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.214 135 G C 1.380 176.309 174.900 0.050 0.000 1.132 135 G CA 0.140 45.266 45.100 0.043 0.000 0.782 135 G HN 0.293 nan 8.290 nan 0.000 0.538 136 R N -0.513 120.031 120.500 0.074 0.000 2.317 136 R HA 0.173 4.513 4.340 -0.000 0.000 0.208 136 R C -0.447 175.893 176.300 0.068 0.000 0.914 136 R CA 0.042 56.177 56.100 0.060 0.000 1.060 136 R CB 0.768 31.102 30.300 0.056 0.000 1.015 136 R HN 0.210 nan 8.270 nan 0.000 0.498 137 V N 1.909 121.882 119.914 0.097 0.000 2.325 137 V HA 0.255 4.375 4.120 -0.000 0.000 0.280 137 V C -0.355 175.784 176.094 0.076 0.000 1.016 137 V CA -0.697 61.666 62.300 0.105 0.000 0.818 137 V CB 1.865 33.800 31.823 0.187 0.000 1.019 137 V HN -0.199 nan 8.190 nan 0.000 0.434 138 V N 3.672 123.612 119.914 0.044 0.000 2.417 138 V HA 0.754 4.874 4.120 -0.000 0.000 0.291 138 V C 0.820 176.924 176.094 0.016 0.000 1.024 138 V CA -0.360 61.950 62.300 0.017 0.000 0.861 138 V CB 1.803 33.620 31.823 -0.010 0.000 0.985 138 V HN 0.840 nan 8.190 nan 0.000 0.436 139 G N 1.977 110.784 108.800 0.012 0.000 2.389 139 G HA2 0.422 4.382 3.960 -0.000 0.000 0.317 139 G HA3 0.422 4.382 3.960 -0.000 0.000 0.317 139 G C 1.036 175.921 174.900 -0.026 0.000 1.137 139 G CA 0.290 45.396 45.100 0.011 0.000 0.870 139 G HN 0.899 nan 8.290 nan 0.000 0.496 140 S N 1.511 117.190 115.700 -0.036 0.000 2.400 140 S HA 0.057 4.527 4.470 -0.000 0.000 0.232 140 S C 2.042 176.569 174.600 -0.122 0.000 1.025 140 S CA 1.352 59.505 58.200 -0.078 0.000 0.993 140 S CB -0.877 62.276 63.200 -0.079 0.000 0.808 140 S HN 2.345 nan 8.310 nan 0.000 0.478 141 G N 1.347 110.071 108.800 -0.127 0.000 2.634 141 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.309 141 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.309 141 G C 0.714 175.424 174.900 -0.315 0.000 1.265 141 G CA 1.745 46.756 45.100 -0.147 0.000 0.998 141 G HN 1.470 nan 8.290 nan 0.000 0.551 142 T N -0.194 114.266 114.554 -0.156 0.000 3.206 142 T HA 0.461 4.811 4.350 -0.000 0.000 0.253 142 T C 2.329 176.992 174.700 -0.062 0.000 1.042 142 T CA 1.023 63.051 62.100 -0.120 0.000 0.931 142 T CB -0.454 68.412 68.868 -0.003 0.000 1.029 142 T HN 1.237 nan 8.240 nan 0.000 0.564 143 I N -0.565 119.966 120.570 -0.064 0.000 2.185 143 I HA -0.171 3.999 4.170 -0.000 0.000 0.246 143 I C 2.163 178.292 176.117 0.019 0.000 1.088 143 I CA 1.485 62.793 61.300 0.013 0.000 1.347 143 I CB -0.812 37.199 38.000 0.018 0.000 1.041 143 I HN 0.193 nan 8.210 nan 0.000 0.415 144 L N 0.720 121.930 121.223 -0.021 0.000 2.093 144 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 144 L C 2.294 179.190 176.870 0.043 0.000 1.085 144 L CA 1.282 56.131 54.840 0.016 0.000 0.755 144 L CB -0.845 41.222 42.059 0.013 0.000 0.904 144 L HN 0.289 nan 8.230 nan 0.000 0.435 145 D N -0.660 119.765 120.400 0.042 0.000 2.149 145 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 145 D C 2.187 178.538 176.300 0.085 0.000 0.972 145 D CA 1.340 55.377 54.000 0.063 0.000 0.835 145 D CB -0.180 40.658 40.800 0.064 0.000 0.966 145 D HN 0.183 nan 8.370 nan 0.000 0.476 146 T N 0.697 115.305 114.554 0.091 0.000 2.746 146 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 146 T C 1.999 176.760 174.700 0.101 0.000 1.039 146 T CA 1.469 63.651 62.100 0.137 0.000 1.142 146 T CB -0.215 68.736 68.868 0.138 0.000 0.866 146 T HN 0.185 nan 8.240 nan 0.000 0.444 147 A N 1.432 124.292 122.820 0.068 0.000 1.933 147 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 147 A C 2.249 179.860 177.584 0.046 0.000 1.175 147 A CA 1.682 53.742 52.037 0.039 0.000 0.628 147 A CB -0.442 18.585 19.000 0.044 0.000 0.814 147 A HN 0.271 nan 8.150 nan 0.000 0.444 148 R N -1.068 119.477 120.500 0.075 0.000 2.090 148 R HA -0.047 4.293 4.340 -0.000 0.000 0.228 148 R C 1.717 178.096 176.300 0.132 0.000 1.110 148 R CA 1.405 57.555 56.100 0.084 0.000 0.973 148 R CB -0.965 29.384 30.300 0.081 0.000 0.869 148 R HN 0.440 nan 8.270 nan 0.000 0.440 149 F N 1.279 121.189 119.950 -0.067 0.000 2.134 149 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 149 F C 1.698 177.410 175.800 -0.147 0.000 1.097 149 F CA 1.620 59.542 58.000 -0.130 0.000 1.264 149 F CB -0.334 38.556 39.000 -0.182 0.000 1.001 149 F HN -0.015 nan 8.300 nan 0.000 0.479 150 R N -0.129 120.294 120.500 -0.127 0.000 2.092 150 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 150 R C 2.415 178.632 176.300 -0.138 0.000 1.119 150 R CA 1.104 57.054 56.100 -0.250 0.000 0.970 150 R CB -0.739 29.445 30.300 -0.193 0.000 0.864 150 R HN 0.335 nan 8.270 nan 0.000 0.440 151 A N 1.072 123.864 122.820 -0.047 0.000 1.898 151 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 151 A C 1.982 179.572 177.584 0.009 0.000 1.181 151 A CA 1.034 53.062 52.037 -0.014 0.000 0.620 151 A CB -0.286 18.722 19.000 0.014 0.000 0.819 151 A HN 0.079 nan 8.150 nan 0.000 0.442 152 L N -0.384 120.862 121.223 0.038 0.000 2.056 152 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 152 L C 2.455 179.373 176.870 0.081 0.000 1.078 152 L CA 1.396 56.286 54.840 0.083 0.000 0.749 152 L CB -0.934 41.204 42.059 0.131 0.000 0.901 152 L HN 0.365 nan 8.230 nan 0.000 0.433 153 L N -1.306 119.904 121.223 -0.021 0.000 2.093 153 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 153 L C 2.576 179.454 176.870 0.013 0.000 1.085 153 L CA 1.058 55.872 54.840 -0.044 0.000 0.755 153 L CB -0.697 41.185 42.059 -0.296 0.000 0.904 153 L HN 0.244 nan 8.230 nan 0.000 0.435 154 A N -0.394 122.397 122.820 -0.047 0.000 1.969 154 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 154 A C 2.279 179.882 177.584 0.032 0.000 1.169 154 A CA 1.765 53.779 52.037 -0.038 0.000 0.635 154 A CB -0.402 18.559 19.000 -0.065 0.000 0.810 154 A HN 0.477 nan 8.150 nan 0.000 0.445 155 E N -1.757 118.482 120.200 0.065 0.000 2.072 155 E HA -0.192 4.158 4.350 -0.000 0.000 0.190 155 E C 1.801 178.470 176.600 0.115 0.000 0.982 155 E CA 1.082 57.530 56.400 0.079 0.000 0.803 155 E CB -0.276 29.475 29.700 0.086 0.000 0.755 155 E HN 0.717 nan 8.360 nan 0.000 0.453 156 Y N 0.757 121.081 120.300 0.041 0.000 2.242 156 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 156 Y C 1.703 177.646 175.900 0.073 0.000 1.137 156 Y CA 1.352 59.490 58.100 0.062 0.000 1.181 156 Y CB 0.147 38.659 38.460 0.086 0.000 0.989 156 Y HN 0.018 nan 8.280 nan 0.000 0.527 157 L N -0.113 121.229 121.223 0.199 0.000 2.567 157 L HA 0.121 4.461 4.340 -0.000 0.000 0.225 157 L C 0.344 177.295 176.870 0.135 0.000 1.119 157 L CA 0.220 55.172 54.840 0.187 0.000 0.871 157 L CB -0.162 42.055 42.059 0.264 0.000 1.036 157 L HN 0.030 nan 8.230 nan 0.000 0.459 158 R N 0.028 120.569 120.500 0.069 0.000 3.152 158 R HA -0.131 4.209 4.340 -0.000 0.000 0.252 158 R C -0.884 175.465 176.300 0.081 0.000 0.930 158 R CA 0.260 56.389 56.100 0.049 0.000 0.642 158 R CB -1.342 28.970 30.300 0.020 0.000 1.205 158 R HN 0.151 nan 8.270 nan 0.000 0.452 159 V N -0.217 119.730 119.914 0.055 0.000 3.120 159 V HA 0.764 4.883 4.120 -0.000 0.000 0.303 159 V C -0.559 175.521 176.094 -0.024 0.000 1.238 159 V CA -0.169 62.154 62.300 0.038 0.000 1.008 159 V CB 2.154 33.996 31.823 0.032 0.000 1.064 159 V HN 0.475 nan 8.190 nan 0.000 0.434 160 A N 5.998 128.801 122.820 -0.029 0.000 2.531 160 A HA 0.438 4.758 4.320 -0.000 0.000 0.236 160 A C -1.729 175.807 177.584 -0.081 0.000 1.062 160 A CA -0.174 51.837 52.037 -0.043 0.000 0.760 160 A CB -0.155 18.824 19.000 -0.035 0.000 0.995 160 A HN 0.800 nan 8.150 nan 0.000 0.501 161 P HA -0.140 nan 4.420 nan 0.000 0.220 161 P C 1.007 178.247 177.300 -0.100 0.000 1.148 161 P CA 1.094 64.139 63.100 -0.091 0.000 0.803 161 P CB 0.161 31.827 31.700 -0.058 0.000 0.782 162 Q N -0.886 118.868 119.800 -0.077 0.000 2.234 162 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 162 Q C 2.026 177.952 176.000 -0.123 0.000 0.980 162 Q CA 1.495 57.259 55.803 -0.065 0.000 0.869 162 Q CB -1.170 27.540 28.738 -0.046 0.000 0.912 162 Q HN 0.193 nan 8.270 nan 0.000 0.436 163 S N -0.746 114.844 115.700 -0.184 0.000 2.527 163 S HA 0.076 4.546 4.470 -0.000 0.000 0.222 163 S C 0.316 174.670 174.600 -0.410 0.000 0.985 163 S CA -0.102 57.920 58.200 -0.297 0.000 0.921 163 S CB 0.407 63.454 63.200 -0.255 0.000 0.772 163 S HN 0.054 nan 8.310 nan 0.000 0.529 164 V N 2.880 122.602 119.914 -0.319 0.000 2.385 164 V HA 0.220 4.340 4.120 -0.000 0.000 0.269 164 V C -0.282 175.685 176.094 -0.212 0.000 1.043 164 V CA -0.321 61.776 62.300 -0.338 0.000 0.906 164 V CB 0.191 31.812 31.823 -0.336 0.000 0.995 164 V HN 0.415 nan 8.190 nan 0.000 0.467 165 H N 3.860 122.696 119.070 -0.390 0.000 2.643 165 H HA 0.678 5.234 4.556 -0.000 0.000 0.259 165 H C 0.123 175.079 175.328 -0.621 0.000 1.298 165 H CA -0.274 55.484 56.048 -0.483 0.000 1.301 165 H CB 1.185 30.730 29.762 -0.361 0.000 1.422 165 H HN 0.796 nan 8.280 nan 0.000 0.521 166 A N 2.879 125.330 122.820 -0.615 0.000 2.413 166 A HA 0.681 5.001 4.320 -0.000 0.000 0.307 166 A C -1.699 175.566 177.584 -0.531 0.000 1.087 166 A CA -0.598 51.067 52.037 -0.620 0.000 0.750 166 A CB 1.393 19.825 19.000 -0.948 0.000 1.296 166 A HN 0.481 nan 8.150 nan 0.000 0.423 167 Y N -0.640 119.693 120.300 0.055 0.000 2.545 167 Y HA 0.586 5.136 4.550 -0.000 0.000 0.348 167 Y C -0.241 175.735 175.900 0.127 0.000 1.002 167 Y CA -0.984 57.168 58.100 0.086 0.000 1.039 167 Y CB 2.335 40.796 38.460 0.001 0.000 1.271 167 Y HN 0.404 nan 8.280 nan 0.000 0.467 168 V N 4.341 124.396 119.914 0.235 0.000 2.448 168 V HA 0.529 4.649 4.120 -0.000 0.000 0.295 168 V C -0.423 175.696 176.094 0.042 0.000 1.025 168 V CA -0.685 61.643 62.300 0.047 0.000 0.859 168 V CB 1.277 33.097 31.823 -0.005 0.000 0.988 168 V HN 0.579 nan 8.190 nan 0.000 0.431 169 L N 3.460 124.686 121.223 0.005 0.000 2.256 169 L HA 0.990 5.330 4.340 -0.000 0.000 0.261 169 L C 0.955 177.812 176.870 -0.022 0.000 1.022 169 L CA -0.101 54.725 54.840 -0.024 0.000 0.828 169 L CB 1.899 43.931 42.059 -0.044 0.000 1.374 169 L HN 0.850 nan 8.230 nan 0.000 0.436 170 G N 0.687 109.466 108.800 -0.035 0.000 2.488 170 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.237 170 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.237 170 G C -0.401 174.492 174.900 -0.012 0.000 1.209 170 G CA -0.068 45.015 45.100 -0.029 0.000 0.929 170 G HN 0.760 nan 8.290 nan 0.000 0.578 171 E N 0.787 120.984 120.200 -0.005 0.000 2.316 171 E HA 0.272 4.622 4.350 -0.000 0.000 0.275 171 E C -0.059 176.578 176.600 0.063 0.000 1.029 171 E CA -0.409 55.999 56.400 0.014 0.000 0.871 171 E CB 0.357 30.052 29.700 -0.009 0.000 1.022 171 E HN 0.617 nan 8.360 nan 0.000 0.418 172 H N 4.138 123.191 119.070 -0.028 0.000 3.216 172 H HA 0.320 4.876 4.556 -0.000 0.000 0.263 172 H C -0.189 175.131 175.328 -0.014 0.000 1.601 172 H CA 0.846 56.883 56.048 -0.018 0.000 1.509 172 H CB -0.484 29.270 29.762 -0.013 0.000 1.759 172 H HN 0.628 nan 8.280 nan 0.000 0.533 173 G N 2.709 111.465 108.800 -0.074 0.000 2.512 173 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.186 173 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.186 173 G C 0.001 174.860 174.900 -0.069 0.000 1.189 173 G CA -0.076 44.942 45.100 -0.136 0.000 0.994 173 G HN 0.355 nan 8.290 nan 0.000 0.506 174 D N -0.202 120.161 120.400 -0.061 0.000 2.224 174 D HA -0.014 4.626 4.640 -0.000 0.000 0.205 174 D C 2.424 178.702 176.300 -0.038 0.000 0.965 174 D CA 1.910 55.880 54.000 -0.050 0.000 0.852 174 D CB 0.190 40.959 40.800 -0.051 0.000 0.947 174 D HN 0.331 nan 8.370 nan 0.000 0.494 175 S N -0.379 115.302 115.700 -0.031 0.000 2.605 175 S HA 0.015 4.485 4.470 -0.000 0.000 0.217 175 S C 0.463 175.052 174.600 -0.018 0.000 0.958 175 S CA -0.613 57.573 58.200 -0.023 0.000 0.919 175 S CB -0.563 62.624 63.200 -0.021 0.000 0.780 175 S HN 0.343 nan 8.310 nan 0.000 0.507 176 E N 0.899 121.089 120.200 -0.017 0.000 2.418 176 E HA 0.294 4.644 4.350 -0.000 0.000 0.261 176 E C -0.968 175.617 176.600 -0.025 0.000 1.070 176 E CA -0.678 55.714 56.400 -0.013 0.000 0.931 176 E CB 0.608 30.309 29.700 0.001 0.000 0.954 176 E HN 0.077 nan 8.360 nan 0.000 0.439 177 V N 3.400 123.299 119.914 -0.026 0.000 2.357 177 V HA 0.135 4.255 4.120 -0.000 0.000 0.284 177 V C -0.271 175.785 176.094 -0.064 0.000 1.018 177 V CA -0.824 61.464 62.300 -0.020 0.000 0.841 177 V CB 0.960 32.785 31.823 0.005 0.000 0.991 177 V HN 0.549 nan 8.190 nan 0.000 0.437 178 L N 5.847 126.999 121.223 -0.118 0.000 2.407 178 L HA 0.213 4.553 4.340 -0.000 0.000 0.282 178 L C 0.304 177.105 176.870 -0.115 0.000 1.110 178 L CA 0.506 55.132 54.840 -0.357 0.000 0.863 178 L CB 1.185 42.917 42.059 -0.545 0.000 1.207 178 L HN 0.462 nan 8.230 nan 0.000 0.454 179 V N 5.112 125.020 119.914 -0.009 0.000 2.287 179 V HA -0.053 4.067 4.120 -0.000 0.000 0.246 179 V C 0.607 176.793 176.094 0.154 0.000 1.165 179 V CA -0.011 62.369 62.300 0.133 0.000 1.088 179 V CB -0.691 31.240 31.823 0.179 0.000 1.242 179 V HN 0.817 nan 8.190 nan 0.000 0.497 180 W N 2.267 123.682 121.300 0.193 0.000 2.408 180 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 180 W C 2.785 179.371 176.519 0.112 0.000 1.190 180 W CA 1.525 58.984 57.345 0.189 0.000 1.321 180 W CB -0.592 28.945 29.460 0.128 0.000 1.143 180 W HN 0.662 nan 8.180 nan 0.000 0.501 181 S N 0.447 116.351 115.700 0.339 0.000 2.378 181 S HA -0.286 4.184 4.470 -0.000 0.000 0.229 181 S C 1.648 176.340 174.600 0.153 0.000 1.052 181 S CA 2.129 60.453 58.200 0.208 0.000 1.084 181 S CB -1.270 62.025 63.200 0.157 0.000 0.950 181 S HN 0.205 nan 8.310 nan 0.000 0.440 182 S N 1.062 116.845 115.700 0.139 0.000 2.572 182 S HA 0.710 5.180 4.470 -0.000 0.000 0.228 182 S C 0.497 175.137 174.600 0.067 0.000 0.963 182 S CA -0.163 58.099 58.200 0.104 0.000 0.939 182 S CB -0.186 63.082 63.200 0.112 0.000 0.804 182 S HN 0.849 nan 8.310 nan 0.000 0.480 183 A N 1.216 124.059 122.820 0.039 0.000 2.531 183 A HA 0.504 4.824 4.320 -0.000 0.000 0.236 183 A C 0.182 177.725 177.584 -0.070 0.000 1.062 183 A CA 0.147 52.136 52.037 -0.080 0.000 0.760 183 A CB 0.134 19.025 19.000 -0.181 0.000 0.995 183 A HN 0.455 nan 8.150 nan 0.000 0.501 184 Q N 0.315 120.042 119.800 -0.123 0.000 2.365 184 Q HA 0.635 4.975 4.340 -0.000 0.000 0.269 184 Q C -1.390 174.473 176.000 -0.229 0.000 1.061 184 Q CA -0.281 55.455 55.803 -0.113 0.000 0.816 184 Q CB 2.252 30.951 28.738 -0.065 0.000 1.325 184 Q HN 0.517 nan 8.270 nan 0.000 0.446 185 V N 2.360 122.126 119.914 -0.246 0.000 2.447 185 V HA 0.577 4.697 4.120 -0.000 0.000 0.292 185 V C 0.578 176.466 176.094 -0.342 0.000 1.021 185 V CA -0.101 61.919 62.300 -0.466 0.000 0.850 185 V CB 1.422 32.760 31.823 -0.809 0.000 1.005 185 V HN 0.931 nan 8.190 nan 0.000 0.426 186 G N 3.466 112.074 108.800 -0.320 0.000 2.198 186 G HA2 0.052 4.012 3.960 -0.000 0.000 0.260 186 G HA3 0.052 4.012 3.960 -0.000 0.000 0.260 186 G C 1.198 176.055 174.900 -0.071 0.000 1.025 186 G CA 0.812 45.831 45.100 -0.137 0.000 0.769 186 G HN 2.335 nan 8.290 nan 0.000 0.507 187 G N -3.295 105.429 108.800 -0.127 0.000 2.205 187 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.261 187 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.261 187 G C 0.406 175.300 174.900 -0.009 0.000 0.980 187 G CA 0.649 45.713 45.100 -0.061 0.000 0.632 187 G HN 1.683 nan 8.290 nan 0.000 0.533 188 V N 1.505 121.431 119.914 0.019 0.000 2.581 188 V HA 0.561 4.681 4.120 -0.000 0.000 0.303 188 V C -1.867 174.264 176.094 0.063 0.000 1.041 188 V CA -1.919 60.422 62.300 0.067 0.000 0.907 188 V CB 1.975 33.880 31.823 0.137 0.000 0.994 188 V HN 0.039 nan 8.190 nan 0.000 0.442 189 P HA -0.034 nan 4.420 nan 0.000 0.264 189 P C 0.661 178.018 177.300 0.096 0.000 1.179 189 P CA 0.052 63.191 63.100 0.065 0.000 0.763 189 P CB 0.497 32.239 31.700 0.069 0.000 0.806 190 L N 4.877 126.143 121.223 0.072 0.000 1.971 190 L HA -0.219 4.121 4.340 -0.000 0.000 0.215 190 L C 1.911 178.884 176.870 0.172 0.000 1.072 190 L CA 1.987 56.883 54.840 0.093 0.000 0.758 190 L CB -1.340 40.761 42.059 0.069 0.000 0.889 190 L HN 0.367 nan 8.230 nan 0.000 0.433 191 L N -0.719 120.594 121.223 0.150 0.000 2.042 191 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 191 L C 2.554 179.502 176.870 0.130 0.000 1.076 191 L CA 1.839 56.763 54.840 0.140 0.000 0.749 191 L CB -0.789 41.334 42.059 0.106 0.000 0.893 191 L HN 0.423 nan 8.230 nan 0.000 0.432 192 E N -0.617 119.654 120.200 0.118 0.000 2.150 192 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 192 E C 1.993 178.652 176.600 0.098 0.000 0.985 192 E CA 1.126 57.580 56.400 0.089 0.000 0.814 192 E CB -0.084 29.661 29.700 0.076 0.000 0.752 192 E HN 0.391 nan 8.360 nan 0.000 0.466 193 F N 1.299 121.261 119.950 0.021 0.000 2.187 193 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 193 F C 2.238 178.056 175.800 0.030 0.000 1.091 193 F CA 1.091 59.099 58.000 0.013 0.000 1.308 193 F CB -0.213 38.786 39.000 -0.002 0.000 1.030 193 F HN -0.078 nan 8.300 nan 0.000 0.487 194 A N -0.055 122.959 122.820 0.324 0.000 1.908 194 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 194 A C 2.215 179.856 177.584 0.094 0.000 1.181 194 A CA 1.961 54.152 52.037 0.257 0.000 0.627 194 A CB -1.036 18.136 19.000 0.287 0.000 0.818 194 A HN 0.553 nan 8.150 nan 0.000 0.445 195 E N -0.323 119.913 120.200 0.060 0.000 2.077 195 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 195 E C 2.173 178.741 176.600 -0.053 0.000 0.989 195 E CA 0.925 57.332 56.400 0.012 0.000 0.800 195 E CB -0.247 29.464 29.700 0.018 0.000 0.746 195 E HN 0.554 nan 8.360 nan 0.000 0.452 196 A N 1.302 124.050 122.820 -0.120 0.000 1.883 196 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 196 A C 2.087 179.543 177.584 -0.214 0.000 1.186 196 A CA 1.208 53.126 52.037 -0.198 0.000 0.624 196 A CB -0.414 18.387 19.000 -0.333 0.000 0.822 196 A HN 0.088 nan 8.150 nan 0.000 0.444 197 R N -1.026 119.322 120.500 -0.254 0.000 2.316 197 R HA 0.023 4.363 4.340 -0.000 0.000 0.202 197 R C 1.331 177.575 176.300 -0.093 0.000 1.029 197 R CA 0.762 56.756 56.100 -0.178 0.000 1.018 197 R CB -0.979 29.253 30.300 -0.113 0.000 0.888 197 R HN 0.993 nan 8.270 nan 0.000 0.471 198 G N 1.547 110.305 108.800 -0.070 0.000 2.131 198 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.223 198 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.223 198 G C -0.071 174.808 174.900 -0.034 0.000 0.990 198 G CA 0.254 45.326 45.100 -0.048 0.000 0.671 198 G HN 0.409 nan 8.290 nan 0.000 0.521 199 R N -0.577 119.916 120.500 -0.011 0.000 2.854 199 R HA 0.915 5.255 4.340 -0.000 0.000 0.271 199 R C 0.141 176.507 176.300 0.111 0.000 0.996 199 R CA -0.206 55.907 56.100 0.021 0.000 0.961 199 R CB 1.597 31.854 30.300 -0.072 0.000 1.182 199 R HN 0.754 nan 8.270 nan 0.000 0.479 200 A N 1.639 124.545 122.820 0.144 0.000 2.420 200 A HA 0.650 4.970 4.320 -0.000 0.000 0.291 200 A C -0.486 177.239 177.584 0.234 0.000 1.228 200 A CA -0.962 51.166 52.037 0.153 0.000 0.933 200 A CB 0.979 20.033 19.000 0.090 0.000 1.428 200 A HN 0.630 nan 8.150 nan 0.000 0.493 201 L N 1.728 123.025 121.223 0.123 0.000 2.495 201 L HA 0.235 4.575 4.340 -0.000 0.000 0.248 201 L C 0.482 177.328 176.870 -0.040 0.000 1.229 201 L CA -0.428 54.435 54.840 0.039 0.000 0.942 201 L CB 0.926 42.990 42.059 0.010 0.000 1.242 201 L HN 0.839 nan 8.230 nan 0.000 0.484 202 S N 0.767 116.469 115.700 0.003 0.000 2.563 202 S HA 0.143 4.613 4.470 -0.000 0.000 0.284 202 S C -1.574 172.966 174.600 -0.101 0.000 1.331 202 S CA -0.878 57.305 58.200 -0.028 0.000 1.047 202 S CB 0.748 63.958 63.200 0.017 0.000 0.859 202 S HN 0.278 nan 8.310 nan 0.000 0.514 203 P HA -0.165 nan 4.420 nan 0.000 0.217 203 P C 1.358 178.582 177.300 -0.125 0.000 1.151 203 P CA 1.632 64.646 63.100 -0.144 0.000 0.849 203 P CB 0.027 31.665 31.700 -0.105 0.000 0.787 204 E N -0.476 119.681 120.200 -0.071 0.000 2.106 204 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 204 E C 1.517 178.093 176.600 -0.041 0.000 0.984 204 E CA 1.010 57.383 56.400 -0.044 0.000 0.806 204 E CB -0.368 29.325 29.700 -0.012 0.000 0.750 204 E HN 0.140 nan 8.360 nan 0.000 0.458 205 D N 0.281 120.653 120.400 -0.047 0.000 2.144 205 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 205 D C 1.996 178.227 176.300 -0.116 0.000 0.984 205 D CA 0.859 54.822 54.000 -0.062 0.000 0.834 205 D CB -0.090 40.648 40.800 -0.104 0.000 0.955 205 D HN 0.229 nan 8.370 nan 0.000 0.465 206 R N 0.626 121.000 120.500 -0.210 0.000 2.073 206 R HA 0.033 4.373 4.340 -0.000 0.000 0.229 206 R C 2.350 178.580 176.300 -0.116 0.000 1.120 206 R CA 0.986 56.887 56.100 -0.333 0.000 0.967 206 R CB -0.202 29.652 30.300 -0.743 0.000 0.862 206 R HN 0.064 nan 8.270 nan 0.000 0.436 207 A N 1.748 124.503 122.820 -0.107 0.000 1.902 207 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 207 A C 2.168 179.759 177.584 0.011 0.000 1.181 207 A CA 1.308 53.318 52.037 -0.046 0.000 0.623 207 A CB -0.527 18.442 19.000 -0.052 0.000 0.818 207 A HN 0.226 nan 8.150 nan 0.000 0.443 208 R N 0.102 120.614 120.500 0.020 0.000 2.081 208 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 208 R C 1.870 178.220 176.300 0.084 0.000 1.131 208 R CA 1.999 58.128 56.100 0.049 0.000 0.960 208 R CB -0.471 29.862 30.300 0.054 0.000 0.856 208 R HN 0.531 nan 8.270 nan 0.000 0.436 209 I N 1.059 121.707 120.570 0.130 0.000 2.252 209 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 209 I C 2.104 178.324 176.117 0.171 0.000 1.102 209 I CA 1.662 63.082 61.300 0.200 0.000 1.385 209 I CB -0.443 37.772 38.000 0.358 0.000 1.064 209 I HN 0.295 nan 8.210 nan 0.000 0.414 210 D N 0.891 121.399 120.400 0.180 0.000 2.123 210 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 210 D C 2.168 178.490 176.300 0.037 0.000 0.992 210 D CA 1.374 55.432 54.000 0.097 0.000 0.833 210 D CB 0.055 40.912 40.800 0.095 0.000 0.954 210 D HN 0.245 nan 8.370 nan 0.000 0.455 211 E N -0.712 119.512 120.200 0.040 0.000 2.072 211 E HA -0.127 4.223 4.350 -0.000 0.000 0.191 211 E C 2.166 178.789 176.600 0.039 0.000 0.985 211 E CA 1.033 57.447 56.400 0.024 0.000 0.801 211 E CB -0.345 29.368 29.700 0.022 0.000 0.750 211 E HN 0.410 nan 8.360 nan 0.000 0.452 212 G N 0.363 109.198 108.800 0.058 0.000 2.450 212 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 212 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 212 G C 1.550 176.485 174.900 0.059 0.000 1.130 212 G CA 0.943 46.083 45.100 0.066 0.000 0.760 212 G HN 0.200 nan 8.290 nan 0.000 0.557 213 V N -0.022 119.916 119.914 0.040 0.000 2.326 213 V HA 0.045 4.165 4.120 -0.000 0.000 0.238 213 V C 2.660 178.763 176.094 0.015 0.000 1.038 213 V CA 1.550 63.860 62.300 0.017 0.000 1.032 213 V CB -0.426 31.359 31.823 -0.064 0.000 0.675 213 V HN 0.307 nan 8.190 nan 0.000 0.467 214 R N 0.122 120.618 120.500 -0.007 0.000 2.091 214 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 214 R C 2.022 178.329 176.300 0.011 0.000 1.136 214 R CA 1.288 57.384 56.100 -0.007 0.000 0.959 214 R CB 0.020 30.303 30.300 -0.027 0.000 0.856 214 R HN 0.276 nan 8.270 nan 0.000 0.437 215 R N -0.307 120.207 120.500 0.024 0.000 2.359 215 R HA 0.175 4.515 4.340 -0.000 0.000 0.231 215 R C 1.425 177.801 176.300 0.128 0.000 0.913 215 R CA 0.538 56.675 56.100 0.061 0.000 1.075 215 R CB 0.227 30.541 30.300 0.024 0.000 1.087 215 R HN 0.243 nan 8.270 nan 0.000 0.515 216 A N 1.322 124.196 122.820 0.090 0.000 1.877 216 A HA -0.087 4.233 4.320 -0.000 0.000 0.216 216 A C 2.310 179.944 177.584 0.083 0.000 1.186 216 A CA 1.758 53.846 52.037 0.085 0.000 0.620 216 A CB -0.422 18.619 19.000 0.069 0.000 0.822 216 A HN 0.291 nan 8.150 nan 0.000 0.443 217 A N -1.361 121.509 122.820 0.083 0.000 1.908 217 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 217 A C 2.156 179.779 177.584 0.065 0.000 1.181 217 A CA 1.765 53.838 52.037 0.060 0.000 0.627 217 A CB -0.899 18.123 19.000 0.037 0.000 0.818 217 A HN 0.809 nan 8.150 nan 0.000 0.445 218 Y N 0.608 120.897 120.300 -0.018 0.000 2.128 218 Y HA -0.242 4.308 4.550 -0.000 0.000 0.284 218 Y C 2.510 178.406 175.900 -0.008 0.000 1.154 218 Y CA 2.206 60.297 58.100 -0.016 0.000 1.149 218 Y CB -0.283 38.167 38.460 -0.017 0.000 0.976 218 Y HN 0.251 nan 8.280 nan 0.000 0.505 219 R N 0.164 120.696 120.500 0.054 0.000 2.073 219 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 219 R C 2.288 178.530 176.300 -0.098 0.000 1.134 219 R CA 2.073 58.147 56.100 -0.044 0.000 0.952 219 R CB -0.569 29.773 30.300 0.071 0.000 0.850 219 R HN 0.428 nan 8.270 nan 0.000 0.433 220 I N 0.813 121.352 120.570 -0.051 0.000 2.208 220 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 220 I C 2.165 178.225 176.117 -0.094 0.000 1.097 220 I CA 1.057 62.320 61.300 -0.062 0.000 1.363 220 I CB -0.326 37.645 38.000 -0.049 0.000 1.051 220 I HN 0.115 nan 8.210 nan 0.000 0.413 221 I N 0.617 121.117 120.570 -0.117 0.000 2.226 221 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 221 I C 2.479 178.495 176.117 -0.168 0.000 1.100 221 I CA 1.544 62.770 61.300 -0.123 0.000 1.374 221 I CB -1.247 36.681 38.000 -0.119 0.000 1.057 221 I HN 0.244 nan 8.210 nan 0.000 0.413 222 E N 0.785 120.813 120.200 -0.288 0.000 2.268 222 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 222 E C 2.141 178.652 176.600 -0.148 0.000 0.995 222 E CA 1.199 57.430 56.400 -0.282 0.000 0.836 222 E CB -0.276 29.147 29.700 -0.461 0.000 0.763 222 E HN 0.472 nan 8.360 nan 0.000 0.491 223 G N -0.047 108.685 108.800 -0.112 0.000 2.709 223 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.208 223 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.208 223 G C 1.141 176.021 174.900 -0.035 0.000 1.129 223 G CA 0.440 45.504 45.100 -0.060 0.000 0.793 223 G HN 0.309 nan 8.290 nan 0.000 0.524 224 K N -1.258 119.121 120.400 -0.035 0.000 2.477 224 K HA 0.455 4.775 4.320 -0.000 0.000 0.208 224 K C 1.397 178.003 176.600 0.009 0.000 1.117 224 K CA 0.680 56.965 56.287 -0.004 0.000 1.039 224 K CB 0.883 33.383 32.500 0.001 0.000 0.937 224 K HN 0.372 nan 8.250 nan 0.000 0.570 225 G N 0.970 109.760 108.800 -0.017 0.000 2.383 225 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.229 225 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.229 225 G C 0.232 175.138 174.900 0.009 0.000 1.089 225 G CA -0.017 45.079 45.100 -0.006 0.000 0.640 225 G HN 0.840 nan 8.290 nan 0.000 0.510 226 A N -1.040 121.804 122.820 0.041 0.000 2.602 226 A HA 0.947 5.267 4.320 -0.000 0.000 0.290 226 A C -0.161 177.424 177.584 0.002 0.000 1.114 226 A CA 0.810 52.888 52.037 0.067 0.000 0.683 226 A CB 1.020 20.108 19.000 0.146 0.000 1.281 226 A HN 1.850 nan 8.150 nan 0.000 0.416 227 T N -1.628 112.924 114.554 -0.004 0.000 2.855 227 T HA 0.685 5.035 4.350 -0.000 0.000 0.281 227 T C -0.169 174.496 174.700 -0.060 0.000 1.007 227 T CA 0.285 62.293 62.100 -0.154 0.000 1.009 227 T CB 0.991 69.830 68.868 -0.049 0.000 0.983 227 T HN 1.657 nan 8.240 nan 0.000 0.455 228 Y N -1.127 119.119 120.300 -0.090 0.000 2.604 228 Y HA 0.279 4.829 4.550 -0.000 0.000 0.304 228 Y C 1.133 177.014 175.900 -0.032 0.000 0.937 228 Y CA -0.776 57.263 58.100 -0.102 0.000 0.999 228 Y CB -0.414 37.929 38.460 -0.195 0.000 1.428 228 Y HN 0.499 nan 8.280 nan 0.000 0.586 229 Y N 2.233 122.451 120.300 -0.137 0.000 2.263 229 Y HA 0.172 4.722 4.550 -0.000 0.000 0.292 229 Y C 2.539 178.449 175.900 0.017 0.000 1.130 229 Y CA 1.428 59.536 58.100 0.013 0.000 1.179 229 Y CB -0.827 37.599 38.460 -0.058 0.000 0.998 229 Y HN 0.348 nan 8.280 nan 0.000 0.532 230 G N -0.230 108.649 108.800 0.131 0.000 2.434 230 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.214 230 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.214 230 G C 1.664 176.610 174.900 0.076 0.000 1.202 230 G CA 0.951 46.103 45.100 0.087 0.000 0.788 230 G HN 0.327 nan 8.290 nan 0.000 0.539 231 I N 2.085 122.696 120.570 0.069 0.000 2.493 231 I HA 0.056 4.226 4.170 -0.000 0.000 0.254 231 I C 2.669 178.824 176.117 0.064 0.000 1.160 231 I CA 1.050 62.381 61.300 0.052 0.000 1.445 231 I CB -0.636 37.396 38.000 0.054 0.000 1.086 231 I HN 0.104 nan 8.210 nan 0.000 0.433 232 G N 0.011 108.876 108.800 0.108 0.000 2.440 232 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 232 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 232 G C 1.702 176.654 174.900 0.087 0.000 1.154 232 G CA 0.761 45.933 45.100 0.119 0.000 0.767 232 G HN 0.558 nan 8.290 nan 0.000 0.552 233 A N 0.563 123.435 122.820 0.086 0.000 1.970 233 A HA 0.317 4.637 4.320 -0.000 0.000 0.216 233 A C 2.645 180.244 177.584 0.025 0.000 1.170 233 A CA 1.713 53.782 52.037 0.053 0.000 0.645 233 A CB -0.807 18.225 19.000 0.054 0.000 0.816 233 A HN 0.472 nan 8.150 nan 0.000 0.447 234 G N 0.165 108.978 108.800 0.021 0.000 2.433 234 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 234 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 234 G C 1.377 176.251 174.900 -0.043 0.000 1.186 234 G CA 1.145 46.241 45.100 -0.006 0.000 0.779 234 G HN 0.303 nan 8.290 nan 0.000 0.543 235 L N 1.591 122.796 121.223 -0.031 0.000 2.043 235 L HA -0.085 4.255 4.340 -0.000 0.000 0.212 235 L C 3.304 180.142 176.870 -0.054 0.000 1.075 235 L CA 1.790 56.603 54.840 -0.046 0.000 0.752 235 L CB -1.237 40.812 42.059 -0.016 0.000 0.891 235 L HN 0.325 nan 8.230 nan 0.000 0.432 236 A N -1.150 121.654 122.820 -0.027 0.000 1.978 236 A HA -0.250 4.070 4.320 -0.000 0.000 0.220 236 A C 2.460 180.015 177.584 -0.048 0.000 1.170 236 A CA 1.785 53.806 52.037 -0.027 0.000 0.636 236 A CB -0.429 18.569 19.000 -0.003 0.000 0.810 236 A HN 0.346 nan 8.150 nan 0.000 0.448 237 R N -0.759 119.705 120.500 -0.060 0.000 2.062 237 R HA 0.020 4.360 4.340 -0.000 0.000 0.229 237 R C 1.750 177.938 176.300 -0.186 0.000 1.128 237 R CA 1.182 57.237 56.100 -0.075 0.000 0.960 237 R CB -0.770 29.510 30.300 -0.033 0.000 0.855 237 R HN 0.358 nan 8.270 nan 0.000 0.432 238 L N -0.153 120.912 121.223 -0.263 0.000 2.079 238 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 238 L C 2.258 179.008 176.870 -0.200 0.000 1.081 238 L CA 1.333 55.962 54.840 -0.352 0.000 0.752 238 L CB -0.760 41.131 42.059 -0.281 0.000 0.896 238 L HN 0.037 nan 8.230 nan 0.000 0.433 239 V N -0.693 119.147 119.914 -0.124 0.000 2.358 239 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 239 V C 2.697 178.752 176.094 -0.065 0.000 1.047 239 V CA 1.810 64.063 62.300 -0.078 0.000 1.035 239 V CB -0.603 31.188 31.823 -0.054 0.000 0.658 239 V HN 0.445 nan 8.190 nan 0.000 0.452 240 R N 0.289 120.751 120.500 -0.064 0.000 2.120 240 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 240 R C 2.219 178.501 176.300 -0.030 0.000 1.123 240 R CA 1.479 57.555 56.100 -0.040 0.000 0.975 240 R CB -0.396 29.887 30.300 -0.028 0.000 0.866 240 R HN 0.486 nan 8.270 nan 0.000 0.446 241 A N 0.725 123.511 122.820 -0.057 0.000 1.933 241 A HA -0.104 4.216 4.320 -0.000 0.000 0.218 241 A C 2.062 179.637 177.584 -0.016 0.000 1.175 241 A CA 1.261 53.284 52.037 -0.022 0.000 0.628 241 A CB -0.345 18.589 19.000 -0.110 0.000 0.814 241 A HN 0.363 nan 8.150 nan 0.000 0.444 242 I N -1.182 119.363 120.570 -0.042 0.000 2.333 242 I HA -0.149 4.021 4.170 -0.000 0.000 0.246 242 I C 2.133 178.243 176.117 -0.013 0.000 1.106 242 I CA 0.559 61.844 61.300 -0.025 0.000 1.411 242 I CB -0.209 37.770 38.000 -0.034 0.000 1.082 242 I HN 0.195 nan 8.210 nan 0.000 0.420 243 L N 0.512 121.726 121.223 -0.017 0.000 2.083 243 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 243 L C 2.536 179.404 176.870 -0.004 0.000 1.083 243 L CA 2.160 56.994 54.840 -0.010 0.000 0.752 243 L CB -0.979 41.071 42.059 -0.015 0.000 0.899 243 L HN 0.394 nan 8.230 nan 0.000 0.433 244 T N -5.182 109.371 114.554 -0.001 0.000 3.086 244 T HA 0.100 4.450 4.350 -0.000 0.000 0.250 244 T C 0.664 175.371 174.700 0.012 0.000 1.074 244 T CA 0.244 62.348 62.100 0.005 0.000 0.988 244 T CB -0.272 68.601 68.868 0.008 0.000 0.988 244 T HN 0.232 nan 8.240 nan 0.000 0.530 245 D N 1.773 122.180 120.400 0.013 0.000 2.737 245 D HA -0.203 4.437 4.640 -0.000 0.000 0.238 245 D C 0.723 177.040 176.300 0.029 0.000 1.157 245 D CA 0.933 54.944 54.000 0.019 0.000 0.694 245 D CB -1.291 39.517 40.800 0.015 0.000 1.021 245 D HN 0.764 nan 8.370 nan 0.000 0.420 246 E N 1.219 121.445 120.200 0.043 0.000 2.150 246 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 246 E C 0.557 177.191 176.600 0.057 0.000 0.985 246 E CA 1.158 57.592 56.400 0.057 0.000 0.814 246 E CB 0.115 29.872 29.700 0.095 0.000 0.752 246 E HN 0.364 nan 8.360 nan 0.000 0.466 247 K N -0.538 119.901 120.400 0.065 0.000 3.160 247 K HA -0.142 4.178 4.320 -0.000 0.000 0.280 247 K C 0.131 176.763 176.600 0.054 0.000 1.154 247 K CA 0.762 57.081 56.287 0.053 0.000 0.822 247 K CB -2.426 30.093 32.500 0.030 0.000 1.239 247 K HN 0.347 nan 8.250 nan 0.000 0.489 248 G N 0.242 109.111 108.800 0.114 0.000 2.572 248 G HA2 0.448 4.408 3.960 -0.000 0.000 0.261 248 G HA3 0.448 4.408 3.960 -0.000 0.000 0.261 248 G C 0.004 174.881 174.900 -0.037 0.000 1.197 248 G CA -0.552 44.563 45.100 0.026 0.000 0.870 248 G HN 0.026 nan 8.290 nan 0.000 0.548 249 V N 1.094 120.822 119.914 -0.311 0.000 2.407 249 V HA 0.482 4.602 4.120 -0.000 0.000 0.278 249 V C -0.923 174.879 176.094 -0.487 0.000 1.037 249 V CA -0.267 61.884 62.300 -0.248 0.000 0.900 249 V CB 0.305 32.015 31.823 -0.188 0.000 0.983 249 V HN 0.594 nan 8.190 nan 0.000 0.459 250 Y N 0.957 121.236 120.300 -0.035 0.000 2.504 250 Y HA 0.419 4.969 4.550 -0.000 0.000 0.344 250 Y C 0.546 176.415 175.900 -0.053 0.000 1.023 250 Y CA -1.169 56.918 58.100 -0.022 0.000 1.020 250 Y CB 2.029 40.472 38.460 -0.028 0.000 1.282 250 Y HN 0.609 nan 8.280 nan 0.000 0.454 251 T N 0.410 115.037 114.554 0.121 0.000 3.455 251 T HA 0.502 4.852 4.350 -0.000 0.000 0.286 251 T C -0.187 174.518 174.700 0.008 0.000 1.157 251 T CA -0.502 61.605 62.100 0.011 0.000 1.090 251 T CB -1.455 67.430 68.868 0.029 0.000 1.112 251 T HN 0.518 nan 8.240 nan 0.000 0.779 252 V N 0.098 120.008 119.914 -0.007 0.000 2.975 252 V HA 0.793 4.913 4.120 -0.000 0.000 0.318 252 V C 0.364 176.429 176.094 -0.048 0.000 1.077 252 V CA -1.182 61.101 62.300 -0.028 0.000 1.000 252 V CB 1.607 33.415 31.823 -0.025 0.000 1.066 252 V HN 0.604 nan 8.190 nan 0.000 0.452 253 S N 1.064 116.737 115.700 -0.043 0.000 2.562 253 S HA 0.831 5.301 4.470 -0.000 0.000 0.275 253 S C -0.178 174.403 174.600 -0.032 0.000 1.281 253 S CA 0.319 58.494 58.200 -0.042 0.000 1.045 253 S CB 0.593 63.778 63.200 -0.026 0.000 0.962 253 S HN 1.924 nan 8.310 nan 0.000 0.503 254 A N 3.358 126.149 122.820 -0.048 0.000 2.604 254 A HA 0.575 4.895 4.320 -0.000 0.000 0.295 254 A C -1.018 176.524 177.584 -0.070 0.000 1.067 254 A CA -0.819 51.198 52.037 -0.033 0.000 0.683 254 A CB 0.446 19.424 19.000 -0.037 0.000 1.281 254 A HN 0.893 nan 8.150 nan 0.000 0.407 255 F N 2.078 121.887 119.950 -0.236 0.000 2.593 255 F HA 0.383 4.910 4.527 -0.000 0.000 0.393 255 F C 0.311 175.958 175.800 -0.255 0.000 1.037 255 F CA 1.386 59.178 58.000 -0.348 0.000 1.195 255 F CB 0.515 38.988 39.000 -0.878 0.000 1.034 255 F HN 0.417 nan 8.300 nan 0.000 0.552 256 T N 8.803 122.882 114.554 -0.793 0.000 2.815 256 T HA 0.227 4.577 4.350 -0.000 0.000 0.289 256 T C -1.778 172.581 174.700 -0.568 0.000 1.000 256 T CA -1.049 60.756 62.100 -0.492 0.000 0.958 256 T CB 1.692 70.385 68.868 -0.290 0.000 0.944 256 T HN 0.329 nan 8.240 nan 0.000 0.442 257 P HA -0.176 nan 4.420 nan 0.000 0.218 257 P C 0.355 177.579 177.300 -0.126 0.000 1.165 257 P CA 1.378 64.402 63.100 -0.126 0.000 0.922 257 P CB 0.357 32.064 31.700 0.012 0.000 0.794 258 E N -0.929 119.215 120.200 -0.093 0.000 2.304 258 E HA 0.336 4.686 4.350 -0.000 0.000 0.277 258 E C -1.937 174.632 176.600 -0.052 0.000 0.898 258 E CA -0.649 55.713 56.400 -0.064 0.000 0.764 258 E CB 1.996 31.682 29.700 -0.024 0.000 1.216 258 E HN -0.276 nan 8.360 nan 0.000 0.419 259 V N 4.063 123.942 119.914 -0.059 0.000 2.419 259 V HA 0.170 4.290 4.120 -0.000 0.000 0.287 259 V C -0.089 175.990 176.094 -0.025 0.000 1.017 259 V CA -0.672 61.603 62.300 -0.040 0.000 0.844 259 V CB 1.147 32.926 31.823 -0.073 0.000 1.011 259 V HN 0.887 nan 8.190 nan 0.000 0.429 260 E N 3.714 123.911 120.200 -0.004 0.000 2.328 260 E HA -0.248 4.101 4.350 -0.000 0.000 0.233 260 E C 1.261 177.858 176.600 -0.005 0.000 1.219 260 E CA 1.807 58.207 56.400 -0.001 0.000 0.717 260 E CB -1.209 28.491 29.700 0.001 0.000 1.210 260 E HN 1.513 nan 8.360 nan 0.000 0.381 261 G N -2.672 106.124 108.800 -0.007 0.000 2.308 261 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.221 261 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.221 261 G C 0.275 175.173 174.900 -0.003 0.000 1.032 261 G CA -0.206 44.893 45.100 -0.002 0.000 0.623 261 G HN 0.626 nan 8.290 nan 0.000 0.506 262 V N 3.001 122.904 119.914 -0.017 0.000 2.488 262 V HA 0.566 4.686 4.120 -0.000 0.000 0.277 262 V C 0.942 177.004 176.094 -0.054 0.000 1.046 262 V CA -0.165 62.118 62.300 -0.028 0.000 0.986 262 V CB 1.286 33.081 31.823 -0.046 0.000 0.989 262 V HN 0.401 nan 8.190 nan 0.000 0.475 263 L N 3.730 124.930 121.223 -0.039 0.000 2.360 263 L HA 0.465 4.805 4.340 -0.000 0.000 0.271 263 L C 0.646 177.443 176.870 -0.121 0.000 1.057 263 L CA -0.693 54.114 54.840 -0.054 0.000 0.803 263 L CB 0.596 42.664 42.059 0.016 0.000 1.207 263 L HN 0.679 nan 8.230 nan 0.000 0.445 264 E N 0.650 120.733 120.200 -0.195 0.000 2.359 264 E HA -0.165 4.185 4.350 -0.000 0.000 0.157 264 E C -1.029 175.309 176.600 -0.436 0.000 1.718 264 E CA 0.067 56.239 56.400 -0.381 0.000 0.620 264 E CB -1.093 28.678 29.700 0.118 0.000 1.057 264 E HN 0.407 nan 8.360 nan 0.000 0.322 265 V N -1.838 117.728 119.914 -0.581 0.000 3.049 265 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 265 V C -0.050 175.811 176.094 -0.388 0.000 1.148 265 V CA -1.079 60.998 62.300 -0.372 0.000 0.990 265 V CB 2.562 34.240 31.823 -0.242 0.000 1.039 265 V HN 0.156 nan 8.190 nan 0.000 0.430 266 S N 4.684 120.256 115.700 -0.215 0.000 2.437 266 S HA 0.908 5.378 4.470 -0.000 0.000 0.305 266 S C -0.373 174.162 174.600 -0.107 0.000 1.109 266 S CA -0.571 57.542 58.200 -0.146 0.000 1.099 266 S CB 0.808 63.983 63.200 -0.040 0.000 1.004 266 S HN 1.226 nan 8.310 nan 0.000 0.475 267 L N -0.256 120.904 121.223 -0.106 0.000 2.933 267 L HA 0.695 5.035 4.340 -0.000 0.000 0.271 267 L C -1.019 175.803 176.870 -0.080 0.000 1.071 267 L CA -1.033 53.761 54.840 -0.076 0.000 0.938 267 L CB 1.391 43.404 42.059 -0.078 0.000 1.534 267 L HN 0.368 nan 8.230 nan 0.000 0.396 268 S N 1.159 116.820 115.700 -0.064 0.000 2.537 268 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 268 S C -0.360 174.171 174.600 -0.115 0.000 1.272 268 S CA -0.377 57.777 58.200 -0.077 0.000 1.050 268 S CB 0.605 63.775 63.200 -0.050 0.000 0.961 268 S HN 0.416 nan 8.310 nan 0.000 0.496 269 L N 3.113 124.242 121.223 -0.156 0.000 2.469 269 L HA 0.467 4.807 4.340 -0.000 0.000 0.256 269 L C -2.801 173.894 176.870 -0.292 0.000 1.006 269 L CA -2.657 52.035 54.840 -0.246 0.000 0.832 269 L CB 2.457 44.352 42.059 -0.275 0.000 1.421 269 L HN 0.337 nan 8.230 nan 0.000 0.410 270 P HA 0.273 nan 4.420 nan 0.000 0.276 270 P C -1.323 175.803 177.300 -0.292 0.000 1.253 270 P CA -0.061 62.771 63.100 -0.447 0.000 0.766 270 P CB 0.506 31.710 31.700 -0.827 0.000 0.845 271 R N 2.889 123.298 120.500 -0.152 0.000 2.795 271 R HA 0.568 4.908 4.340 -0.000 0.000 0.275 271 R C -0.366 175.922 176.300 -0.019 0.000 0.981 271 R CA -1.086 54.955 56.100 -0.099 0.000 0.917 271 R CB 1.970 32.225 30.300 -0.074 0.000 1.202 271 R HN 0.395 nan 8.270 nan 0.000 0.469 272 I N 2.863 123.423 120.570 -0.016 0.000 2.352 272 I HA 0.156 4.326 4.170 -0.000 0.000 0.290 272 I C -0.593 175.556 176.117 0.053 0.000 1.036 272 I CA -0.502 60.812 61.300 0.022 0.000 1.336 272 I CB 0.949 38.952 38.000 0.005 0.000 1.407 272 I HN 0.228 nan 8.210 nan 0.000 0.497 273 L N 7.378 128.667 121.223 0.110 0.000 2.305 273 L HA 0.799 5.139 4.340 -0.000 0.000 0.284 273 L C 0.021 176.932 176.870 0.068 0.000 1.013 273 L CA 0.307 55.198 54.840 0.085 0.000 0.819 273 L CB 1.252 43.362 42.059 0.085 0.000 1.227 273 L HN 0.624 nan 8.230 nan 0.000 0.417 274 G N 2.218 111.039 108.800 0.035 0.000 3.243 274 G HA2 0.543 4.503 3.960 -0.000 0.000 0.248 274 G HA3 0.543 4.503 3.960 -0.000 0.000 0.248 274 G C 0.346 175.253 174.900 0.013 0.000 1.267 274 G CA -0.084 45.032 45.100 0.027 0.000 0.906 274 G HN 0.759 nan 8.290 nan 0.000 0.592 275 A N -1.005 121.822 122.820 0.012 0.000 2.019 275 A HA 0.206 4.526 4.320 -0.000 0.000 0.219 275 A C 2.093 179.682 177.584 0.007 0.000 1.164 275 A CA 2.268 54.309 52.037 0.007 0.000 0.644 275 A CB -0.585 18.419 19.000 0.008 0.000 0.805 275 A HN 1.339 nan 8.150 nan 0.000 0.449 276 G N -1.959 106.847 108.800 0.011 0.000 3.434 276 G HA2 0.491 4.451 3.960 -0.000 0.000 0.258 276 G HA3 0.491 4.451 3.960 -0.000 0.000 0.258 276 G C 0.811 175.720 174.900 0.016 0.000 1.128 276 G CA 0.551 45.659 45.100 0.014 0.000 0.792 276 G HN 1.526 nan 8.290 nan 0.000 0.539 277 G N -0.771 108.035 108.800 0.011 0.000 2.482 277 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.214 277 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.214 277 G C -0.343 174.564 174.900 0.013 0.000 1.271 277 G CA -0.344 44.762 45.100 0.010 0.000 0.944 277 G HN 0.674 nan 8.290 nan 0.000 0.568 278 V N 2.188 122.110 119.914 0.013 0.000 2.555 278 V HA 0.455 4.575 4.120 -0.000 0.000 0.286 278 V C 1.161 177.263 176.094 0.015 0.000 1.044 278 V CA 1.480 63.786 62.300 0.010 0.000 1.026 278 V CB 1.160 32.982 31.823 -0.002 0.000 0.981 278 V HN 0.917 nan 8.190 nan 0.000 0.480 279 E N 3.720 123.928 120.200 0.014 0.000 2.968 279 E HA 0.534 4.884 4.350 -0.000 0.000 0.202 279 E C 0.162 176.772 176.600 0.016 0.000 0.979 279 E CA -0.116 56.295 56.400 0.019 0.000 1.192 279 E CB 1.084 30.797 29.700 0.021 0.000 1.059 279 E HN 0.751 nan 8.360 nan 0.000 0.470 280 G N 0.247 109.049 108.800 0.004 0.000 2.404 280 G HA2 0.334 4.294 3.960 -0.000 0.000 0.298 280 G HA3 0.334 4.294 3.960 -0.000 0.000 0.298 280 G C -1.195 173.675 174.900 -0.051 0.000 1.577 280 G CA -0.637 44.463 45.100 0.001 0.000 0.847 280 G HN -0.030 nan 8.290 nan 0.000 0.598 281 T N 0.437 114.947 114.554 -0.074 0.000 2.848 281 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 281 T C -0.270 174.215 174.700 -0.360 0.000 0.995 281 T CA -0.481 61.444 62.100 -0.291 0.000 0.970 281 T CB 1.901 70.488 68.868 -0.468 0.000 0.976 281 T HN 0.609 nan 8.240 nan 0.000 0.441 282 V N 4.020 123.690 119.914 -0.406 0.000 2.370 282 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 282 V C -1.008 174.850 176.094 -0.393 0.000 1.029 282 V CA -0.744 61.403 62.300 -0.255 0.000 0.870 282 V CB 0.260 31.975 31.823 -0.180 0.000 0.984 282 V HN 0.830 nan 8.190 nan 0.000 0.451 283 Y N 6.417 126.674 120.300 -0.071 0.000 2.880 283 Y HA 0.395 4.945 4.550 -0.000 0.000 0.329 283 Y C -1.259 174.621 175.900 -0.033 0.000 1.156 283 Y CA -2.690 55.372 58.100 -0.064 0.000 1.348 283 Y CB -0.114 38.321 38.460 -0.042 0.000 1.280 283 Y HN 0.529 nan 8.280 nan 0.000 0.516 284 P HA 0.130 nan 4.420 nan 0.000 0.272 284 P C -0.282 177.078 177.300 0.099 0.000 1.230 284 P CA -0.352 62.804 63.100 0.094 0.000 0.788 284 P CB 1.298 33.072 31.700 0.124 0.000 0.949 285 S N 1.727 117.486 115.700 0.099 0.000 2.580 285 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 285 S C 0.059 174.712 174.600 0.089 0.000 1.329 285 S CA -0.734 57.517 58.200 0.085 0.000 1.036 285 S CB 0.306 63.550 63.200 0.073 0.000 0.919 285 S HN 0.285 nan 8.310 nan 0.000 0.515 286 L N 2.354 123.623 121.223 0.077 0.000 2.354 286 L HA 0.569 4.909 4.340 -0.000 0.000 0.269 286 L C 0.785 177.698 176.870 0.071 0.000 1.005 286 L CA -0.528 54.360 54.840 0.080 0.000 0.819 286 L CB 1.555 43.654 42.059 0.068 0.000 1.311 286 L HN 1.051 nan 8.230 nan 0.000 0.423 287 S N 1.329 117.077 115.700 0.080 0.000 2.608 287 S HA 0.347 4.817 4.470 -0.000 0.000 0.261 287 S C -1.912 172.719 174.600 0.050 0.000 1.314 287 S CA -0.816 57.423 58.200 0.065 0.000 0.992 287 S CB 0.784 64.028 63.200 0.073 0.000 0.935 287 S HN 0.487 nan 8.310 nan 0.000 0.564 288 P HA -0.103 nan 4.420 nan 0.000 0.216 288 P C 1.003 178.320 177.300 0.029 0.000 1.150 288 P CA 1.373 64.490 63.100 0.029 0.000 0.843 288 P CB -0.023 31.690 31.700 0.022 0.000 0.787 289 E N -0.354 119.865 120.200 0.031 0.000 2.072 289 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 289 E C 1.883 178.506 176.600 0.039 0.000 0.985 289 E CA 1.115 57.533 56.400 0.029 0.000 0.801 289 E CB -0.716 28.999 29.700 0.026 0.000 0.750 289 E HN 0.419 nan 8.360 nan 0.000 0.452 290 E N 0.319 120.553 120.200 0.057 0.000 2.204 290 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 290 E C 2.032 178.658 176.600 0.044 0.000 0.989 290 E CA 0.489 56.927 56.400 0.064 0.000 0.824 290 E CB 0.020 29.776 29.700 0.093 0.000 0.756 290 E HN 0.140 nan 8.360 nan 0.000 0.477 291 R N 0.682 121.205 120.500 0.038 0.000 2.073 291 R HA -0.071 4.269 4.340 -0.000 0.000 0.229 291 R C 2.140 178.451 176.300 0.018 0.000 1.120 291 R CA 0.709 56.825 56.100 0.028 0.000 0.967 291 R CB -0.052 30.264 30.300 0.027 0.000 0.862 291 R HN 0.135 nan 8.270 nan 0.000 0.436 292 E N 0.898 121.108 120.200 0.018 0.000 2.031 292 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 292 E C 1.994 178.599 176.600 0.009 0.000 0.994 292 E CA 1.387 57.794 56.400 0.012 0.000 0.800 292 E CB -0.175 29.532 29.700 0.011 0.000 0.752 292 E HN 0.264 nan 8.360 nan 0.000 0.447 293 A N 1.283 124.110 122.820 0.012 0.000 1.883 293 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 293 A C 2.250 179.835 177.584 0.002 0.000 1.186 293 A CA 1.558 53.600 52.037 0.007 0.000 0.624 293 A CB -0.695 18.313 19.000 0.014 0.000 0.822 293 A HN 0.273 nan 8.150 nan 0.000 0.444 294 L N -0.392 120.833 121.223 0.004 0.000 2.083 294 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 294 L C 2.401 179.265 176.870 -0.011 0.000 1.083 294 L CA 2.042 56.878 54.840 -0.005 0.000 0.752 294 L CB -0.646 41.411 42.059 -0.002 0.000 0.899 294 L HN 0.386 nan 8.230 nan 0.000 0.433 295 R N -0.051 120.446 120.500 -0.005 0.000 2.073 295 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 295 R C 2.406 178.701 176.300 -0.008 0.000 1.134 295 R CA 1.786 57.882 56.100 -0.006 0.000 0.952 295 R CB -0.240 30.060 30.300 0.001 0.000 0.850 295 R HN 0.375 nan 8.270 nan 0.000 0.433 296 R N -0.407 120.090 120.500 -0.005 0.000 2.092 296 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 296 R C 2.517 178.810 176.300 -0.011 0.000 1.119 296 R CA 1.569 57.666 56.100 -0.005 0.000 0.970 296 R CB -0.364 29.934 30.300 -0.003 0.000 0.864 296 R HN 0.145 nan 8.270 nan 0.000 0.440 297 S N 0.189 115.880 115.700 -0.015 0.000 2.382 297 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 297 S C 1.947 176.528 174.600 -0.032 0.000 1.027 297 S CA 1.230 59.417 58.200 -0.021 0.000 0.991 297 S CB -0.084 63.104 63.200 -0.020 0.000 0.823 297 S HN 0.459 nan 8.310 nan 0.000 0.469 298 A N 0.649 123.447 122.820 -0.037 0.000 2.014 298 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 298 A C 1.967 179.517 177.584 -0.057 0.000 1.163 298 A CA 1.124 53.127 52.037 -0.056 0.000 0.652 298 A CB -0.388 18.575 19.000 -0.061 0.000 0.808 298 A HN 0.656 nan 8.150 nan 0.000 0.449 299 E N -0.218 119.963 120.200 -0.032 0.000 2.076 299 E HA -0.063 4.287 4.350 -0.000 0.000 0.190 299 E C 1.815 178.406 176.600 -0.015 0.000 0.979 299 E CA 0.838 57.227 56.400 -0.017 0.000 0.807 299 E CB -0.232 29.473 29.700 0.007 0.000 0.761 299 E HN 0.654 nan 8.360 nan 0.000 0.454 300 I N 1.273 121.835 120.570 -0.014 0.000 2.194 300 I HA -0.315 3.855 4.170 -0.000 0.000 0.246 300 I C 2.326 178.428 176.117 -0.025 0.000 1.093 300 I CA 1.214 62.508 61.300 -0.010 0.000 1.355 300 I CB -0.200 37.792 38.000 -0.013 0.000 1.046 300 I HN 0.135 nan 8.210 nan 0.000 0.413 301 L N 0.165 121.360 121.223 -0.046 0.000 2.217 301 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 301 L C 2.477 179.281 176.870 -0.110 0.000 1.107 301 L CA 0.760 55.560 54.840 -0.066 0.000 0.783 301 L CB -0.380 41.636 42.059 -0.072 0.000 0.919 301 L HN 0.145 nan 8.230 nan 0.000 0.442 302 K N 0.260 120.578 120.400 -0.137 0.000 2.062 302 K HA -0.128 4.192 4.320 -0.000 0.000 0.205 302 K C 2.001 178.413 176.600 -0.313 0.000 1.051 302 K CA 1.247 57.363 56.287 -0.286 0.000 0.941 302 K CB -0.014 32.343 32.500 -0.238 0.000 0.719 302 K HN 0.082 nan 8.250 nan 0.000 0.440 303 E N 0.156 120.330 120.200 -0.043 0.000 2.051 303 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 303 E C 1.931 178.587 176.600 0.094 0.000 0.991 303 E CA 1.247 57.727 56.400 0.135 0.000 0.799 303 E CB -0.309 29.465 29.700 0.124 0.000 0.748 303 E HN 0.369 nan 8.360 nan 0.000 0.449 304 A N 1.592 124.427 122.820 0.025 0.000 1.917 304 A HA -0.221 4.099 4.320 -0.000 0.000 0.219 304 A C 2.431 180.043 177.584 0.046 0.000 1.182 304 A CA 2.491 54.545 52.037 0.029 0.000 0.633 304 A CB -0.697 18.299 19.000 -0.005 0.000 0.819 304 A HN 0.303 nan 8.150 nan 0.000 0.448 305 A N -1.205 121.605 122.820 -0.017 0.000 1.877 305 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 305 A C 1.939 179.592 177.584 0.116 0.000 1.186 305 A CA 1.645 53.693 52.037 0.018 0.000 0.620 305 A CB -0.738 18.197 19.000 -0.109 0.000 0.822 305 A HN 0.435 nan 8.150 nan 0.000 0.443 306 F N 0.254 120.257 119.950 0.087 0.000 2.069 306 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 306 F C 2.861 178.693 175.800 0.054 0.000 1.113 306 F CA 0.668 58.706 58.000 0.063 0.000 1.214 306 F CB -1.116 37.908 39.000 0.041 0.000 0.978 306 F HN 0.256 nan 8.300 nan 0.000 0.474 307 A N -0.924 122.054 122.820 0.263 0.000 2.076 307 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 307 A C 1.971 179.637 177.584 0.137 0.000 1.160 307 A CA 1.402 53.533 52.037 0.156 0.000 0.653 307 A CB -0.773 18.297 19.000 0.117 0.000 0.801 307 A HN 0.337 nan 8.150 nan 0.000 0.455 308 L N -1.965 119.365 121.223 0.179 0.000 2.640 308 L HA 0.358 4.698 4.340 -0.000 0.000 0.230 308 L C 1.373 178.364 176.870 0.202 0.000 1.123 308 L CA 1.152 56.125 54.840 0.222 0.000 0.900 308 L CB 0.064 42.292 42.059 0.282 0.000 1.146 308 L HN 0.631 nan 8.230 nan 0.000 0.484 309 G N -1.058 107.804 108.800 0.104 0.000 2.171 309 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.238 309 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.238 309 G C 0.043 174.713 174.900 -0.383 0.000 1.039 309 G CA 0.347 45.371 45.100 -0.128 0.000 0.759 309 G HN 0.193 nan 8.290 nan 0.000 0.501 310 F N 0.000 120.006 119.950 0.093 0.000 2.286 310 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 310 F CA 0.000 58.050 58.000 0.084 0.000 1.383 310 F CB 0.000 39.038 39.000 0.063 0.000 1.145 310 F HN 0.000 nan 8.300 nan 0.000 0.574