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 3obv_1_D DATA FIRST_RESID 131 DATA SEQUENCE ESSRSAMMYI QELRSGLRDM HLLSCLESLR VSLNNNPVSW VQTFGAEGLA DATA SEQUENCE SLLDILKRLH DEKEETSGNY DSRNQHEIIR CLKAFMNNKF GIKTMLETEE DATA SEQUENCE GILLLVRAMD PAVPNMMIDA AKLLSALCIL PQPEDMNERV LEAMTERAEM DATA SEQUENCE DEVERFQPLL DGLKSGTSIA LKVGCLQLIN ALITPAEELD FRVHIRSELM DATA SEQUENCE RLGLHQVLQE LREIENEDMK VQLCVFDEQG DEDFFDLKGR LDDIRMEMDD DATA SEQUENCE FGEVFQIILN TVKDSKAEPH FLSILQHLLL VRNDYEARPQ YYKLIEECVS DATA SEQUENCE QIVLHKNGTD PDFKCRHLQI DIERLVD 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 131 E HA 0.000 nan 4.350 nan 0.000 0.291 131 E C 0.000 176.626 176.600 0.044 0.000 1.382 131 E CA 0.000 56.312 56.400 -0.147 0.000 0.976 131 E CB 0.000 29.647 29.700 -0.088 0.000 0.812 132 S N 0.053 115.872 115.700 0.198 0.000 2.647 132 S HA 0.273 4.743 4.470 0.001 0.000 0.300 132 S C 0.908 175.767 174.600 0.432 0.000 1.129 132 S CA -0.030 58.332 58.200 0.271 0.000 1.029 132 S CB 1.831 65.134 63.200 0.171 0.000 1.007 132 S HN 0.038 nan 8.310 nan 0.000 0.484 133 S N 3.650 119.513 115.700 0.273 0.000 2.440 133 S HA -0.142 4.329 4.470 0.001 0.000 0.240 133 S C 1.821 176.469 174.600 0.079 0.000 1.014 133 S CA 1.776 60.065 58.200 0.149 0.000 0.980 133 S CB -0.289 62.959 63.200 0.079 0.000 0.775 133 S HN 0.791 nan 8.310 nan 0.000 0.499 134 R N 0.336 120.903 120.500 0.111 0.000 2.080 134 R HA -0.003 4.337 4.340 0.001 0.000 0.222 134 R C 2.656 179.002 176.300 0.076 0.000 1.107 134 R CA 1.458 57.596 56.100 0.064 0.000 0.980 134 R CB -0.471 29.858 30.300 0.049 0.000 0.879 134 R HN 0.563 nan 8.270 nan 0.000 0.439 135 S N 0.426 116.215 115.700 0.148 0.000 2.368 135 S HA -0.139 4.331 4.470 0.001 0.000 0.225 135 S C 2.175 176.886 174.600 0.185 0.000 1.030 135 S CA 1.109 59.379 58.200 0.116 0.000 0.999 135 S CB -0.360 62.938 63.200 0.164 0.000 0.844 135 S HN 0.424 nan 8.310 nan 0.000 0.459 136 A N 1.364 124.361 122.820 0.294 0.000 1.958 136 A HA -0.130 4.190 4.320 0.001 0.000 0.221 136 A C 2.292 179.950 177.584 0.123 0.000 1.178 136 A CA 2.170 54.184 52.037 -0.039 0.000 0.642 136 A CB -0.794 17.644 19.000 -0.938 0.000 0.816 136 A HN 0.624 nan 8.150 nan 0.000 0.453 137 M N -1.534 118.089 119.600 0.037 0.000 2.447 137 M HA 0.121 4.602 4.480 0.001 0.000 0.264 137 M C 1.961 178.282 176.300 0.034 0.000 1.095 137 M CA 0.766 56.077 55.300 0.019 0.000 1.125 137 M CB -0.095 32.495 32.600 -0.016 0.000 1.389 137 M HN 0.339 nan 8.290 nan 0.000 0.459 138 M N -1.536 118.075 119.600 0.019 0.000 2.099 138 M HA -0.179 4.301 4.480 0.001 0.000 0.262 138 M C 1.906 178.227 176.300 0.034 0.000 1.067 138 M CA 1.751 57.036 55.300 -0.025 0.000 1.124 138 M CB -1.018 31.512 32.600 -0.118 0.000 1.353 138 M HN 0.202 nan 8.290 nan 0.000 0.410 139 Y N 1.163 121.549 120.300 0.144 0.000 2.096 139 Y HA -0.266 4.285 4.550 0.001 0.000 0.278 139 Y C 2.399 178.389 175.900 0.150 0.000 1.192 139 Y CA 1.640 59.861 58.100 0.202 0.000 1.143 139 Y CB -1.113 37.567 38.460 0.367 0.000 0.963 139 Y HN 0.219 nan 8.280 nan 0.000 0.505 140 I N -0.367 120.349 120.570 0.243 0.000 2.335 140 I HA -0.351 3.820 4.170 0.001 0.000 0.251 140 I C 2.441 178.578 176.117 0.034 0.000 1.129 140 I CA 1.821 63.141 61.300 0.033 0.000 1.402 140 I CB -0.483 37.454 38.000 -0.104 0.000 1.069 140 I HN 0.383 nan 8.210 nan 0.000 0.424 141 Q N 0.839 120.669 119.800 0.049 0.000 2.339 141 Q HA -0.099 4.242 4.340 0.001 0.000 0.205 141 Q C 1.910 177.935 176.000 0.041 0.000 0.925 141 Q CA 0.472 56.291 55.803 0.026 0.000 0.898 141 Q CB 0.326 29.069 28.738 0.009 0.000 1.013 141 Q HN 0.537 nan 8.270 nan 0.000 0.504 142 E N 0.623 120.867 120.200 0.074 0.000 2.072 142 E HA -0.167 4.183 4.350 0.001 0.000 0.191 142 E C 2.068 178.726 176.600 0.096 0.000 0.985 142 E CA 1.009 57.461 56.400 0.086 0.000 0.801 142 E CB -0.068 29.707 29.700 0.125 0.000 0.750 142 E HN 0.369 nan 8.360 nan 0.000 0.452 143 L N 0.471 121.767 121.223 0.121 0.000 2.191 143 L HA -0.116 4.225 4.340 0.001 0.000 0.212 143 L C 2.199 179.099 176.870 0.049 0.000 1.103 143 L CA 1.014 55.909 54.840 0.093 0.000 0.769 143 L CB -0.318 41.803 42.059 0.103 0.000 0.908 143 L HN 0.011 nan 8.230 nan 0.000 0.438 144 R N -0.390 120.132 120.500 0.035 0.000 2.334 144 R HA 0.042 4.383 4.340 0.001 0.000 0.220 144 R C 1.953 178.262 176.300 0.015 0.000 0.917 144 R CA 0.627 56.736 56.100 0.015 0.000 1.073 144 R CB 0.107 30.407 30.300 -0.001 0.000 1.056 144 R HN 0.369 nan 8.270 nan 0.000 0.506 145 S N -0.864 114.850 115.700 0.024 0.000 2.517 145 S HA 0.137 4.607 4.470 0.001 0.000 0.214 145 S C 1.277 175.888 174.600 0.019 0.000 0.991 145 S CA 0.278 58.488 58.200 0.017 0.000 0.906 145 S CB 0.776 63.985 63.200 0.015 0.000 0.789 145 S HN 0.379 nan 8.310 nan 0.000 0.513 146 G N 1.390 110.206 108.800 0.026 0.000 2.203 146 G HA2 -0.185 3.776 3.960 0.001 0.000 0.231 146 G HA3 -0.185 3.776 3.960 0.001 0.000 0.231 146 G C -0.181 174.743 174.900 0.041 0.000 1.058 146 G CA -0.111 45.006 45.100 0.029 0.000 0.781 146 G HN 0.504 nan 8.290 nan 0.000 0.496 147 L N -0.163 121.091 121.223 0.052 0.000 2.483 147 L HA 0.489 4.829 4.340 0.001 0.000 0.276 147 L C 1.234 178.153 176.870 0.082 0.000 1.213 147 L CA 0.013 54.900 54.840 0.079 0.000 0.843 147 L CB 0.314 42.429 42.059 0.094 0.000 1.107 147 L HN 0.238 nan 8.230 nan 0.000 0.487 148 R N 0.789 121.354 120.500 0.109 0.000 2.885 148 R HA 0.354 4.695 4.340 0.001 0.000 0.260 148 R C -0.393 175.947 176.300 0.067 0.000 1.107 148 R CA -0.965 55.182 56.100 0.078 0.000 0.978 148 R CB 0.656 30.997 30.300 0.068 0.000 1.227 148 R HN 0.653 nan 8.270 nan 0.000 0.473 149 D N 0.396 120.818 120.400 0.037 0.000 3.852 149 D HA -0.271 4.370 4.640 0.001 0.000 0.164 149 D C 1.537 177.822 176.300 -0.025 0.000 0.807 149 D CA 1.967 55.973 54.000 0.010 0.000 0.906 149 D CB -0.344 40.453 40.800 -0.005 0.000 0.424 149 D HN 0.402 nan 8.370 nan 0.000 0.365 150 M N -0.340 119.196 119.600 -0.106 0.000 2.492 150 M HA -0.015 4.465 4.480 0.001 0.000 0.262 150 M C 2.033 178.266 176.300 -0.111 0.000 1.090 150 M CA 1.346 56.570 55.300 -0.126 0.000 1.110 150 M CB -1.184 31.320 32.600 -0.160 0.000 1.407 150 M HN 0.345 nan 8.290 nan 0.000 0.470 151 H N 0.019 119.106 119.070 0.028 0.000 2.307 151 H HA -0.066 4.490 4.556 0.001 0.000 0.303 151 H C 2.013 177.363 175.328 0.036 0.000 1.073 151 H CA 1.022 57.089 56.048 0.031 0.000 1.338 151 H CB -0.026 29.753 29.762 0.030 0.000 1.389 151 H HN 0.153 nan 8.280 nan 0.000 0.503 152 L N 0.796 122.111 121.223 0.154 0.000 2.081 152 L HA -0.174 4.167 4.340 0.001 0.000 0.212 152 L C 2.075 178.986 176.870 0.068 0.000 1.080 152 L CA 1.286 56.185 54.840 0.097 0.000 0.754 152 L CB -0.655 41.444 42.059 0.067 0.000 0.893 152 L HN 0.248 nan 8.230 nan 0.000 0.433 153 L N -0.570 120.677 121.223 0.040 0.000 2.005 153 L HA -0.161 4.180 4.340 0.001 0.000 0.207 153 L C 2.779 179.663 176.870 0.023 0.000 1.072 153 L CA 2.176 57.022 54.840 0.010 0.000 0.744 153 L CB -1.001 41.044 42.059 -0.024 0.000 0.895 153 L HN 0.595 nan 8.230 nan 0.000 0.433 154 S N -1.999 113.727 115.700 0.043 0.000 2.447 154 S HA -0.223 4.247 4.470 0.001 0.000 0.233 154 S C 2.269 176.920 174.600 0.086 0.000 1.006 154 S CA 0.874 59.106 58.200 0.054 0.000 0.957 154 S CB -1.705 61.535 63.200 0.066 0.000 0.773 154 S HN 0.668 nan 8.310 nan 0.000 0.507 155 C N 1.386 120.752 119.300 0.111 0.000 2.466 155 C HA 0.225 4.685 4.460 0.001 0.000 0.278 155 C C 2.495 177.567 174.990 0.137 0.000 1.288 155 C CA 0.388 59.505 59.018 0.165 0.000 1.722 155 C CB -1.623 26.224 27.740 0.178 0.000 2.017 155 C HN 0.656 nan 8.230 nan 0.000 0.488 156 L N 0.881 122.144 121.223 0.067 0.000 2.093 156 L HA -0.080 4.260 4.340 0.001 0.000 0.208 156 L C 2.817 179.675 176.870 -0.020 0.000 1.085 156 L CA 1.809 56.653 54.840 0.007 0.000 0.755 156 L CB -0.770 41.288 42.059 -0.001 0.000 0.904 156 L HN 0.448 nan 8.230 nan 0.000 0.435 157 E N -0.587 119.611 120.200 -0.003 0.000 2.077 157 E HA -0.210 4.140 4.350 0.001 0.000 0.193 157 E C 2.336 178.932 176.600 -0.006 0.000 0.989 157 E CA 1.445 57.833 56.400 -0.019 0.000 0.800 157 E CB -0.104 29.586 29.700 -0.017 0.000 0.746 157 E HN 0.326 nan 8.360 nan 0.000 0.452 158 S N 0.959 116.684 115.700 0.043 0.000 2.345 158 S HA -0.128 4.343 4.470 0.001 0.000 0.219 158 S C 2.032 176.655 174.600 0.037 0.000 1.031 158 S CA 0.641 58.892 58.200 0.085 0.000 0.984 158 S CB -0.203 63.108 63.200 0.184 0.000 0.874 158 S HN 0.183 nan 8.310 nan 0.000 0.451 159 L N 2.625 123.801 121.223 -0.078 0.000 2.089 159 L HA -0.116 4.225 4.340 0.001 0.000 0.213 159 L C 2.396 179.108 176.870 -0.264 0.000 1.079 159 L CA 2.084 56.638 54.840 -0.477 0.000 0.758 159 L CB -0.987 40.744 42.059 -0.547 0.000 0.891 159 L HN 0.330 nan 8.230 nan 0.000 0.433 160 R N -0.887 119.529 120.500 -0.141 0.000 2.070 160 R HA -0.140 4.201 4.340 0.001 0.000 0.232 160 R C 2.073 178.320 176.300 -0.088 0.000 1.138 160 R CA 2.264 58.306 56.100 -0.096 0.000 0.936 160 R CB -0.408 29.851 30.300 -0.068 0.000 0.839 160 R HN 0.385 nan 8.270 nan 0.000 0.429 161 V N 0.646 120.515 119.914 -0.075 0.000 2.490 161 V HA -0.204 3.916 4.120 0.001 0.000 0.250 161 V C 2.316 178.333 176.094 -0.128 0.000 1.061 161 V CA 1.974 64.227 62.300 -0.079 0.000 1.064 161 V CB -0.402 31.388 31.823 -0.055 0.000 0.670 161 V HN 0.348 nan 8.190 nan 0.000 0.461 162 S N 0.223 115.833 115.700 -0.151 0.000 2.368 162 S HA -0.092 4.378 4.470 0.001 0.000 0.225 162 S C 1.899 176.271 174.600 -0.380 0.000 1.030 162 S CA 1.485 59.485 58.200 -0.333 0.000 0.999 162 S CB -0.331 62.718 63.200 -0.250 0.000 0.844 162 S HN 0.488 nan 8.310 nan 0.000 0.459 163 L N 1.550 122.690 121.223 -0.137 0.000 2.156 163 L HA -0.025 4.315 4.340 0.001 0.000 0.208 163 L C 2.037 178.888 176.870 -0.031 0.000 1.095 163 L CA 0.685 55.528 54.840 0.005 0.000 0.770 163 L CB -0.426 41.655 42.059 0.036 0.000 0.914 163 L HN 0.249 nan 8.230 nan 0.000 0.439 164 N N -0.097 118.563 118.700 -0.066 0.000 2.331 164 N HA -0.097 4.643 4.740 0.001 0.000 0.180 164 N C 1.046 176.507 175.510 -0.081 0.000 1.019 164 N CA 0.893 53.910 53.050 -0.056 0.000 0.881 164 N CB -0.062 38.395 38.487 -0.051 0.000 0.972 164 N HN 0.344 nan 8.380 nan 0.000 0.435 165 N N 0.583 119.201 118.700 -0.137 0.000 2.187 165 N HA 0.101 4.841 4.740 0.001 0.000 0.212 165 N C -0.644 174.749 175.510 -0.196 0.000 1.152 165 N CA -0.029 52.931 53.050 -0.149 0.000 0.872 165 N CB 0.550 38.951 38.487 -0.144 0.000 1.025 165 N HN 0.196 nan 8.380 nan 0.000 0.514 166 N N 0.978 119.542 118.700 -0.227 0.000 2.457 166 N HA 0.457 5.197 4.740 0.001 0.000 0.290 166 N C -2.307 173.172 175.510 -0.052 0.000 1.232 166 N CA -0.940 51.988 53.050 -0.204 0.000 0.852 166 N CB 1.046 39.277 38.487 -0.426 0.000 1.313 166 N HN -0.023 nan 8.380 nan 0.000 0.522 167 P HA 0.186 nan 4.420 nan 0.000 0.279 167 P C 0.837 178.181 177.300 0.073 0.000 1.282 167 P CA -0.413 62.703 63.100 0.027 0.000 0.788 167 P CB 0.888 32.603 31.700 0.024 0.000 1.139 168 V N 0.102 120.040 119.914 0.040 0.000 2.407 168 V HA -0.239 3.882 4.120 0.001 0.000 0.248 168 V C 2.738 178.832 176.094 0.001 0.000 1.055 168 V CA 2.615 64.929 62.300 0.024 0.000 1.049 168 V CB -1.922 29.897 31.823 -0.007 0.000 0.662 168 V HN 0.730 nan 8.190 nan 0.000 0.455 169 S N -1.003 114.701 115.700 0.006 0.000 2.400 169 S HA -0.311 4.160 4.470 0.001 0.000 0.232 169 S C 1.614 176.242 174.600 0.046 0.000 1.025 169 S CA 1.662 59.849 58.200 -0.023 0.000 0.993 169 S CB -0.871 62.333 63.200 0.007 0.000 0.808 169 S HN 0.738 nan 8.310 nan 0.000 0.478 170 W N 2.287 123.570 121.300 -0.029 0.000 2.379 170 W HA -0.053 4.607 4.660 0.001 0.000 0.307 170 W C 2.216 178.779 176.519 0.073 0.000 1.200 170 W CA 1.298 58.658 57.345 0.026 0.000 1.297 170 W CB -0.557 28.921 29.460 0.030 0.000 1.140 170 W HN 0.099 nan 8.180 nan 0.000 0.507 171 V N 1.119 121.221 119.914 0.313 0.000 2.282 171 V HA -0.400 3.720 4.120 0.001 0.000 0.249 171 V C 2.286 178.466 176.094 0.144 0.000 1.057 171 V CA 2.450 64.891 62.300 0.235 0.000 1.032 171 V CB -1.205 30.703 31.823 0.141 0.000 0.645 171 V HN 0.312 nan 8.190 nan 0.000 0.447 172 Q N -0.686 119.003 119.800 -0.185 0.000 2.291 172 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 172 Q C 2.161 178.033 176.000 -0.213 0.000 0.976 172 Q CA 1.820 57.240 55.803 -0.638 0.000 0.875 172 Q CB -0.385 27.856 28.738 -0.829 0.000 0.927 172 Q HN 0.647 nan 8.270 nan 0.000 0.450 173 T N 0.428 114.913 114.554 -0.114 0.000 2.901 173 T HA -0.043 4.308 4.350 0.001 0.000 0.252 173 T C 1.288 175.953 174.700 -0.059 0.000 1.035 173 T CA 0.261 62.294 62.100 -0.112 0.000 1.142 173 T CB -0.283 68.467 68.868 -0.195 0.000 0.869 173 T HN 0.224 nan 8.240 nan 0.000 0.442 174 F N 2.351 122.151 119.950 -0.251 0.000 2.154 174 F HA 0.032 4.559 4.527 0.001 0.000 0.301 174 F C 1.717 177.568 175.800 0.085 0.000 1.087 174 F CA 1.099 59.019 58.000 -0.134 0.000 1.274 174 F CB -0.928 37.975 39.000 -0.162 0.000 1.009 174 F HN 0.346 nan 8.300 nan 0.000 0.485 175 G N -0.008 109.038 108.800 0.410 0.000 2.602 175 G HA2 -0.380 3.580 3.960 0.001 0.000 0.317 175 G HA3 -0.380 3.580 3.960 0.001 0.000 0.317 175 G C 1.096 176.204 174.900 0.346 0.000 1.327 175 G CA 0.912 46.316 45.100 0.507 0.000 0.971 175 G HN 1.036 nan 8.290 nan 0.000 0.540 176 A N -1.271 121.665 122.820 0.194 0.000 2.021 176 A HA 0.270 4.590 4.320 0.001 0.000 0.216 176 A C 2.110 179.633 177.584 -0.102 0.000 1.163 176 A CA 1.915 53.979 52.037 0.044 0.000 0.676 176 A CB -0.213 18.818 19.000 0.052 0.000 0.818 176 A HN 0.710 nan 8.150 nan 0.000 0.453 177 E N -0.531 119.582 120.200 -0.145 0.000 2.285 177 E HA -0.033 4.318 4.350 0.001 0.000 0.194 177 E C 1.913 178.312 176.600 -0.334 0.000 0.997 177 E CA 0.561 56.846 56.400 -0.191 0.000 0.845 177 E CB -0.088 29.522 29.700 -0.150 0.000 0.782 177 E HN 0.601 nan 8.360 nan 0.000 0.491 178 G N 1.073 109.502 108.800 -0.617 0.000 2.459 178 G HA2 -0.146 3.814 3.960 0.001 0.000 0.213 178 G HA3 -0.146 3.814 3.960 0.001 0.000 0.213 178 G C 1.500 176.033 174.900 -0.612 0.000 1.155 178 G CA -0.082 44.356 45.100 -1.104 0.000 0.811 178 G HN 0.103 nan 8.290 nan 0.000 0.534 179 L N 1.824 122.766 121.223 -0.469 0.000 2.013 179 L HA 0.018 4.358 4.340 0.001 0.000 0.212 179 L C 3.017 179.752 176.870 -0.224 0.000 1.073 179 L CA 2.320 56.927 54.840 -0.388 0.000 0.753 179 L CB -0.714 41.025 42.059 -0.534 0.000 0.890 179 L HN 0.228 nan 8.230 nan 0.000 0.432 180 A N -1.781 120.922 122.820 -0.194 0.000 2.032 180 A HA -0.212 4.108 4.320 0.001 0.000 0.221 180 A C 2.339 179.867 177.584 -0.092 0.000 1.165 180 A CA 2.179 54.143 52.037 -0.121 0.000 0.645 180 A CB -0.753 18.183 19.000 -0.107 0.000 0.807 180 A HN 0.592 nan 8.150 nan 0.000 0.453 181 S N -0.687 114.949 115.700 -0.107 0.000 2.439 181 S HA 0.131 4.601 4.470 0.001 0.000 0.224 181 S C 1.727 176.314 174.600 -0.021 0.000 1.029 181 S CA 0.552 58.717 58.200 -0.059 0.000 0.946 181 S CB -0.284 62.876 63.200 -0.066 0.000 0.797 181 S HN 0.502 nan 8.310 nan 0.000 0.504 182 L N 1.433 122.646 121.223 -0.017 0.000 2.012 182 L HA -0.117 4.223 4.340 0.001 0.000 0.210 182 L C 2.129 178.990 176.870 -0.014 0.000 1.073 182 L CA 1.323 56.162 54.840 -0.001 0.000 0.748 182 L CB -0.552 41.502 42.059 -0.009 0.000 0.891 182 L HN 0.318 nan 8.230 nan 0.000 0.431 183 L N -0.927 120.278 121.223 -0.031 0.000 2.217 183 L HA -0.168 4.173 4.340 0.001 0.000 0.211 183 L C 1.999 178.869 176.870 -0.001 0.000 1.107 183 L CA 0.690 55.522 54.840 -0.013 0.000 0.783 183 L CB -0.569 41.473 42.059 -0.028 0.000 0.919 183 L HN 0.276 nan 8.230 nan 0.000 0.442 184 D N 0.319 120.712 120.400 -0.011 0.000 2.183 184 D HA -0.076 4.565 4.640 0.001 0.000 0.203 184 D C 2.295 178.596 176.300 0.003 0.000 0.969 184 D CA 1.057 55.055 54.000 -0.004 0.000 0.842 184 D CB 0.167 40.960 40.800 -0.012 0.000 0.957 184 D HN 0.291 nan 8.370 nan 0.000 0.484 185 I N 0.167 120.736 120.570 -0.002 0.000 2.233 185 I HA -0.194 3.976 4.170 0.001 0.000 0.243 185 I C 2.222 178.324 176.117 -0.025 0.000 1.093 185 I CA 0.289 61.586 61.300 -0.006 0.000 1.380 185 I CB -0.026 37.974 38.000 -0.000 0.000 1.067 185 I HN -0.012 nan 8.210 nan 0.000 0.413 186 L N 1.309 122.518 121.223 -0.024 0.000 2.013 186 L HA -0.267 4.074 4.340 0.001 0.000 0.212 186 L C 2.460 179.327 176.870 -0.005 0.000 1.073 186 L CA 1.957 56.763 54.840 -0.056 0.000 0.753 186 L CB -0.717 41.359 42.059 0.028 0.000 0.890 186 L HN 0.119 nan 8.230 nan 0.000 0.432 187 K N -1.027 119.413 120.400 0.067 0.000 2.097 187 K HA -0.211 4.110 4.320 0.001 0.000 0.205 187 K C 2.397 179.037 176.600 0.065 0.000 1.050 187 K CA 1.238 57.586 56.287 0.102 0.000 0.938 187 K CB -0.100 32.439 32.500 0.064 0.000 0.718 187 K HN 0.254 nan 8.250 nan 0.000 0.442 188 R N 0.688 121.203 120.500 0.024 0.000 2.066 188 R HA -0.081 4.259 4.340 0.001 0.000 0.232 188 R C 2.278 178.581 176.300 0.005 0.000 1.131 188 R CA 1.141 57.250 56.100 0.016 0.000 0.955 188 R CB -0.223 30.081 30.300 0.008 0.000 0.851 188 R HN 0.184 nan 8.270 nan 0.000 0.432 189 L N -0.071 121.128 121.223 -0.040 0.000 1.989 189 L HA -0.240 4.100 4.340 0.001 0.000 0.211 189 L C 2.676 179.512 176.870 -0.057 0.000 1.071 189 L CA 1.385 56.177 54.840 -0.081 0.000 0.749 189 L CB -0.910 41.047 42.059 -0.170 0.000 0.890 189 L HN 0.375 nan 8.230 nan 0.000 0.431 190 H N 0.047 119.128 119.070 0.017 0.000 2.352 190 H HA -0.179 4.378 4.556 0.001 0.000 0.299 190 H C 1.962 177.297 175.328 0.013 0.000 1.097 190 H CA 1.677 57.734 56.048 0.014 0.000 1.311 190 H CB -0.335 29.433 29.762 0.010 0.000 1.377 190 H HN 0.369 nan 8.280 nan 0.000 0.504 191 D N 0.659 121.136 120.400 0.127 0.000 2.149 191 D HA -0.115 4.526 4.640 0.001 0.000 0.198 191 D C 1.991 178.323 176.300 0.053 0.000 0.990 191 D CA 0.942 54.986 54.000 0.073 0.000 0.839 191 D CB -0.168 40.663 40.800 0.052 0.000 0.948 191 D HN 0.586 nan 8.370 nan 0.000 0.460 192 E N 0.106 120.333 120.200 0.045 0.000 2.216 192 E HA -0.090 4.260 4.350 0.001 0.000 0.192 192 E C 1.844 178.468 176.600 0.039 0.000 0.988 192 E CA 0.377 56.797 56.400 0.034 0.000 0.834 192 E CB 0.127 29.842 29.700 0.025 0.000 0.772 192 E HN 0.044 nan 8.360 nan 0.000 0.479 193 K N 1.610 122.041 120.400 0.053 0.000 2.147 193 K HA -0.161 4.159 4.320 0.001 0.000 0.205 193 K C 1.707 178.338 176.600 0.052 0.000 1.049 193 K CA 1.117 57.439 56.287 0.059 0.000 0.936 193 K CB 0.141 32.694 32.500 0.088 0.000 0.722 193 K HN 0.069 nan 8.250 nan 0.000 0.446 194 E N 0.164 120.396 120.200 0.052 0.000 2.072 194 E HA -0.138 4.212 4.350 0.001 0.000 0.191 194 E C 0.279 176.895 176.600 0.027 0.000 0.985 194 E CA 1.091 57.513 56.400 0.037 0.000 0.801 194 E CB 0.143 29.864 29.700 0.034 0.000 0.750 194 E HN 0.388 nan 8.360 nan 0.000 0.452 195 E N 0.534 120.750 120.200 0.026 0.000 2.542 195 E HA 0.154 4.504 4.350 0.001 0.000 0.224 195 E C -0.827 175.784 176.600 0.018 0.000 1.110 195 E CA -0.024 56.388 56.400 0.019 0.000 1.350 195 E CB 1.054 30.764 29.700 0.017 0.000 1.302 195 E HN -0.067 nan 8.360 nan 0.000 0.435 196 T N -0.898 113.668 114.554 0.020 0.000 2.932 196 T HA 0.198 4.548 4.350 0.001 0.000 0.318 196 T C 0.600 175.311 174.700 0.018 0.000 1.265 196 T CA -0.585 61.526 62.100 0.018 0.000 1.036 196 T CB 2.075 70.957 68.868 0.022 0.000 1.209 196 T HN -0.107 nan 8.240 nan 0.000 0.484 197 S N 1.012 116.719 115.700 0.011 0.000 2.297 197 S HA 0.343 4.813 4.470 0.001 0.000 0.200 197 S C 1.174 175.781 174.600 0.012 0.000 1.011 197 S CA 0.177 58.382 58.200 0.009 0.000 0.938 197 S CB -0.272 62.929 63.200 0.002 0.000 0.924 197 S HN 0.911 nan 8.310 nan 0.000 0.504 198 G N 1.960 110.762 108.800 0.003 0.000 2.332 198 G HA2 0.539 4.499 3.960 0.001 0.000 0.310 198 G HA3 0.539 4.499 3.960 0.001 0.000 0.310 198 G C -0.981 173.927 174.900 0.014 0.000 1.123 198 G CA -0.251 44.852 45.100 0.006 0.000 0.873 198 G HN 0.205 nan 8.290 nan 0.000 0.460 199 N N 1.033 119.768 118.700 0.059 0.000 2.430 199 N HA 0.200 4.940 4.740 0.001 0.000 0.290 199 N C -0.779 174.865 175.510 0.224 0.000 1.063 199 N CA -0.709 52.400 53.050 0.098 0.000 0.883 199 N CB 1.542 40.074 38.487 0.075 0.000 1.465 199 N HN 0.350 nan 8.380 nan 0.000 0.493 200 Y N 1.153 121.456 120.300 0.004 0.000 2.461 200 Y HA 0.161 4.711 4.550 0.001 0.000 0.277 200 Y C 1.179 177.080 175.900 0.002 0.000 1.182 200 Y CA -0.310 57.792 58.100 0.003 0.000 1.276 200 Y CB 0.155 38.614 38.460 -0.002 0.000 1.087 200 Y HN 0.551 nan 8.280 nan 0.000 0.519 201 D N -1.016 119.459 120.400 0.125 0.000 2.221 201 D HA -0.167 4.474 4.640 0.001 0.000 0.204 201 D C 2.100 178.406 176.300 0.010 0.000 0.982 201 D CA 1.109 55.136 54.000 0.046 0.000 0.857 201 D CB 0.115 40.929 40.800 0.023 0.000 0.934 201 D HN 0.196 nan 8.370 nan 0.000 0.475 202 S N 0.647 116.360 115.700 0.020 0.000 2.378 202 S HA -0.244 4.226 4.470 0.001 0.000 0.229 202 S C 1.910 176.516 174.600 0.009 0.000 1.052 202 S CA 1.233 59.441 58.200 0.014 0.000 1.084 202 S CB -0.126 63.083 63.200 0.015 0.000 0.950 202 S HN 0.344 nan 8.310 nan 0.000 0.440 203 R N 1.064 121.525 120.500 -0.065 0.000 2.091 203 R HA -0.041 4.299 4.340 0.001 0.000 0.238 203 R C 2.183 178.457 176.300 -0.043 0.000 1.136 203 R CA 1.453 57.506 56.100 -0.078 0.000 0.959 203 R CB -0.423 29.774 30.300 -0.172 0.000 0.856 203 R HN 0.349 nan 8.270 nan 0.000 0.437 204 N N 0.890 119.568 118.700 -0.037 0.000 2.084 204 N HA -0.168 4.573 4.740 0.001 0.000 0.190 204 N C 1.827 177.325 175.510 -0.019 0.000 1.030 204 N CA 1.411 54.446 53.050 -0.026 0.000 0.849 204 N CB -0.205 38.269 38.487 -0.021 0.000 1.012 204 N HN 0.371 nan 8.380 nan 0.000 0.423 205 Q N -0.261 119.522 119.800 -0.028 0.000 2.020 205 Q HA -0.158 4.182 4.340 0.001 0.000 0.202 205 Q C 1.977 178.010 176.000 0.055 0.000 0.982 205 Q CA 1.290 57.065 55.803 -0.047 0.000 0.838 205 Q CB -0.410 28.259 28.738 -0.114 0.000 0.899 205 Q HN 0.632 nan 8.270 nan 0.000 0.423 206 H N 0.194 119.241 119.070 -0.038 0.000 2.319 206 H HA -0.191 4.365 4.556 0.001 0.000 0.299 206 H C 2.092 177.408 175.328 -0.020 0.000 1.092 206 H CA 1.325 57.361 56.048 -0.019 0.000 1.302 206 H CB 0.352 30.099 29.762 -0.024 0.000 1.373 206 H HN 0.160 nan 8.280 nan 0.000 0.497 207 E N 0.816 121.024 120.200 0.013 0.000 2.058 207 E HA -0.147 4.203 4.350 0.001 0.000 0.194 207 E C 2.300 178.898 176.600 -0.003 0.000 0.997 207 E CA 1.400 57.767 56.400 -0.057 0.000 0.801 207 E CB -0.245 29.413 29.700 -0.070 0.000 0.746 207 E HN 0.571 nan 8.360 nan 0.000 0.450 208 I N 0.511 121.089 120.570 0.014 0.000 2.248 208 I HA -0.287 3.883 4.170 0.001 0.000 0.248 208 I C 1.821 177.966 176.117 0.046 0.000 1.107 208 I CA 0.679 61.989 61.300 0.018 0.000 1.373 208 I CB -0.437 37.566 38.000 0.006 0.000 1.055 208 I HN 0.220 nan 8.210 nan 0.000 0.418 209 I N 0.836 121.459 120.570 0.089 0.000 2.315 209 I HA -0.215 3.956 4.170 0.001 0.000 0.248 209 I C 2.587 178.768 176.117 0.107 0.000 1.117 209 I CA 1.522 62.890 61.300 0.114 0.000 1.404 209 I CB -1.125 36.964 38.000 0.149 0.000 1.071 209 I HN 0.304 nan 8.210 nan 0.000 0.419 210 R N -0.359 120.196 120.500 0.092 0.000 2.148 210 R HA -0.072 4.268 4.340 0.001 0.000 0.223 210 R C 2.389 178.709 176.300 0.033 0.000 1.088 210 R CA 1.186 57.316 56.100 0.049 0.000 0.985 210 R CB -0.445 29.844 30.300 -0.018 0.000 0.880 210 R HN 0.341 nan 8.270 nan 0.000 0.451 211 C N 0.780 120.094 119.300 0.024 0.000 2.486 211 C HA 0.047 4.507 4.460 0.001 0.000 0.279 211 C C 2.606 177.647 174.990 0.085 0.000 1.302 211 C CA 0.238 59.266 59.018 0.017 0.000 1.720 211 C CB -0.777 26.945 27.740 -0.030 0.000 2.030 211 C HN 0.411 nan 8.230 nan 0.000 0.490 212 L N 1.234 122.508 121.223 0.084 0.000 2.042 212 L HA -0.222 4.119 4.340 0.001 0.000 0.210 212 L C 2.721 179.690 176.870 0.165 0.000 1.076 212 L CA 1.826 56.745 54.840 0.131 0.000 0.749 212 L CB -0.704 41.408 42.059 0.089 0.000 0.893 212 L HN 0.421 nan 8.230 nan 0.000 0.432 213 K N 0.363 120.830 120.400 0.111 0.000 2.026 213 K HA -0.213 4.107 4.320 0.001 0.000 0.208 213 K C 2.120 178.774 176.600 0.089 0.000 1.048 213 K CA 1.478 57.820 56.287 0.091 0.000 0.929 213 K CB -0.105 32.437 32.500 0.068 0.000 0.713 213 K HN 0.264 nan 8.250 nan 0.000 0.439 214 A N 1.020 123.891 122.820 0.085 0.000 1.858 214 A HA -0.168 4.153 4.320 0.001 0.000 0.216 214 A C 2.035 179.685 177.584 0.111 0.000 1.190 214 A CA 1.454 53.533 52.037 0.070 0.000 0.617 214 A CB -0.989 18.036 19.000 0.041 0.000 0.827 214 A HN 0.534 nan 8.150 nan 0.000 0.443 215 F N 1.293 121.256 119.950 0.022 0.000 2.120 215 F HA -0.203 4.325 4.527 0.001 0.000 0.300 215 F C 1.936 177.782 175.800 0.077 0.000 1.095 215 F CA 2.103 60.139 58.000 0.061 0.000 1.249 215 F CB -0.155 38.888 39.000 0.071 0.000 0.995 215 F HN 0.329 nan 8.300 nan 0.000 0.480 216 M N -0.758 118.927 119.600 0.141 0.000 2.738 216 M HA 0.282 4.762 4.480 0.001 0.000 0.295 216 M C 0.343 176.645 176.300 0.004 0.000 1.266 216 M CA 0.127 55.445 55.300 0.029 0.000 0.985 216 M CB -0.361 32.322 32.600 0.138 0.000 1.365 216 M HN -0.043 nan 8.290 nan 0.000 0.492 217 N N 3.129 121.825 118.700 -0.007 0.000 2.322 217 N HA 0.099 4.840 4.740 0.001 0.000 0.216 217 N C -1.353 174.150 175.510 -0.012 0.000 1.144 217 N CA -0.020 53.030 53.050 -0.001 0.000 0.830 217 N CB 0.204 38.696 38.487 0.009 0.000 1.034 217 N HN 0.773 nan 8.380 nan 0.000 0.484 218 N N -1.582 117.101 118.700 -0.030 0.000 2.598 218 N HA 0.082 4.822 4.740 0.001 0.000 0.263 218 N C -0.056 175.450 175.510 -0.006 0.000 1.254 218 N CA -0.504 52.540 53.050 -0.010 0.000 0.863 218 N CB 1.183 39.671 38.487 0.002 0.000 1.586 218 N HN -0.204 nan 8.380 nan 0.000 0.491 219 K N -0.048 120.365 120.400 0.021 0.000 2.218 219 K HA -0.164 4.156 4.320 0.001 0.000 0.205 219 K C 1.358 177.980 176.600 0.037 0.000 1.046 219 K CA 1.548 57.850 56.287 0.025 0.000 0.933 219 K CB -0.319 32.203 32.500 0.037 0.000 0.728 219 K HN 0.449 nan 8.250 nan 0.000 0.454 220 F N 1.543 121.445 119.950 -0.080 0.000 2.113 220 F HA -0.065 4.462 4.527 0.001 0.000 0.297 220 F C 2.203 177.919 175.800 -0.140 0.000 1.103 220 F CA 1.678 59.624 58.000 -0.090 0.000 1.248 220 F CB -0.709 38.231 39.000 -0.101 0.000 0.999 220 F HN -0.026 nan 8.300 nan 0.000 0.475 221 G N 1.129 109.702 108.800 -0.378 0.000 2.453 221 G HA2 -0.239 3.722 3.960 0.001 0.000 0.215 221 G HA3 -0.239 3.722 3.960 0.001 0.000 0.215 221 G C 1.853 176.637 174.900 -0.193 0.000 1.201 221 G CA 1.254 45.964 45.100 -0.650 0.000 0.784 221 G HN 0.456 nan 8.290 nan 0.000 0.545 222 I N 0.521 121.029 120.570 -0.104 0.000 2.091 222 I HA -0.297 3.874 4.170 0.001 0.000 0.240 222 I C 2.863 178.952 176.117 -0.047 0.000 1.046 222 I CA 1.790 63.072 61.300 -0.029 0.000 1.306 222 I CB -0.283 37.706 38.000 -0.018 0.000 1.018 222 I HN 0.144 nan 8.210 nan 0.000 0.404 223 K N 0.016 120.362 120.400 -0.090 0.000 2.089 223 K HA -0.208 4.112 4.320 0.001 0.000 0.210 223 K C 2.061 178.593 176.600 -0.113 0.000 1.048 223 K CA 2.238 58.470 56.287 -0.091 0.000 0.926 223 K CB -0.202 32.244 32.500 -0.089 0.000 0.714 223 K HN 0.429 nan 8.250 nan 0.000 0.448 224 T N 0.880 115.316 114.554 -0.197 0.000 2.851 224 T HA -0.121 4.229 4.350 0.001 0.000 0.262 224 T C 1.627 176.317 174.700 -0.016 0.000 1.043 224 T CA 0.947 62.955 62.100 -0.152 0.000 1.140 224 T CB -0.147 68.579 68.868 -0.236 0.000 0.872 224 T HN 0.103 nan 8.240 nan 0.000 0.446 225 M N 1.820 121.455 119.600 0.058 0.000 2.113 225 M HA -0.074 4.406 4.480 0.001 0.000 0.255 225 M C 1.887 178.197 176.300 0.017 0.000 1.073 225 M CA 1.606 56.943 55.300 0.061 0.000 1.091 225 M CB -1.193 31.462 32.600 0.092 0.000 1.309 225 M HN 0.203 nan 8.290 nan 0.000 0.407 226 L N -0.922 120.303 121.223 0.004 0.000 2.265 226 L HA -0.197 4.144 4.340 0.001 0.000 0.215 226 L C 1.867 178.733 176.870 -0.007 0.000 1.117 226 L CA 1.191 56.031 54.840 -0.001 0.000 0.782 226 L CB -0.771 41.284 42.059 -0.006 0.000 0.914 226 L HN 0.424 nan 8.230 nan 0.000 0.441 227 E N -0.579 119.612 120.200 -0.015 0.000 2.478 227 E HA -0.035 4.316 4.350 0.001 0.000 0.194 227 E C 0.886 177.478 176.600 -0.012 0.000 1.045 227 E CA 0.193 56.584 56.400 -0.014 0.000 0.868 227 E CB 0.188 29.876 29.700 -0.020 0.000 0.885 227 E HN 0.466 nan 8.360 nan 0.000 0.505 228 T N -1.736 112.811 114.554 -0.012 0.000 2.898 228 T HA 0.111 4.461 4.350 0.001 0.000 0.301 228 T C 0.913 175.608 174.700 -0.009 0.000 1.049 228 T CA -0.427 61.664 62.100 -0.014 0.000 1.095 228 T CB 1.722 70.580 68.868 -0.017 0.000 0.976 228 T HN -0.056 nan 8.240 nan 0.000 0.539 229 E N 0.153 120.347 120.200 -0.009 0.000 2.230 229 E HA -0.020 4.330 4.350 0.001 0.000 0.192 229 E C 1.145 177.743 176.600 -0.004 0.000 0.987 229 E CA 0.576 56.972 56.400 -0.006 0.000 0.841 229 E CB 0.253 29.949 29.700 -0.007 0.000 0.783 229 E HN 0.771 nan 8.360 nan 0.000 0.481 230 E N -1.481 118.717 120.200 -0.004 0.000 2.846 230 E HA 0.098 4.448 4.350 0.001 0.000 0.211 230 E C 1.062 177.664 176.600 0.003 0.000 0.975 230 E CA -0.022 56.377 56.400 -0.001 0.000 1.211 230 E CB 1.376 31.076 29.700 0.000 0.000 1.052 230 E HN 0.176 nan 8.360 nan 0.000 0.487 231 G N 1.772 110.573 108.800 0.002 0.000 2.414 231 G HA2 -0.188 3.772 3.960 0.001 0.000 0.215 231 G HA3 -0.188 3.772 3.960 0.001 0.000 0.215 231 G C 1.566 176.475 174.900 0.015 0.000 1.188 231 G CA 0.377 45.482 45.100 0.008 0.000 0.783 231 G HN 0.101 nan 8.290 nan 0.000 0.537 232 I N 0.228 120.806 120.570 0.013 0.000 2.286 232 I HA -0.117 4.053 4.170 0.001 0.000 0.248 232 I C 2.566 178.687 176.117 0.006 0.000 1.115 232 I CA 0.347 61.656 61.300 0.015 0.000 1.392 232 I CB -0.146 37.864 38.000 0.016 0.000 1.065 232 I HN 0.133 nan 8.210 nan 0.000 0.418 233 L N 0.860 122.082 121.223 -0.002 0.000 2.012 233 L HA -0.203 4.137 4.340 0.001 0.000 0.210 233 L C 2.272 179.119 176.870 -0.038 0.000 1.073 233 L CA 1.941 56.770 54.840 -0.019 0.000 0.748 233 L CB -0.708 41.339 42.059 -0.020 0.000 0.891 233 L HN 0.150 nan 8.230 nan 0.000 0.431 234 L N -1.750 119.462 121.223 -0.018 0.000 2.056 234 L HA -0.209 4.132 4.340 0.001 0.000 0.207 234 L C 2.439 179.311 176.870 0.002 0.000 1.078 234 L CA 0.486 55.317 54.840 -0.015 0.000 0.749 234 L CB -0.649 41.455 42.059 0.075 0.000 0.901 234 L HN 0.259 nan 8.230 nan 0.000 0.433 235 L N -0.480 120.759 121.223 0.026 0.000 2.051 235 L HA -0.237 4.103 4.340 0.001 0.000 0.214 235 L C 2.459 179.330 176.870 0.002 0.000 1.076 235 L CA 1.642 56.501 54.840 0.032 0.000 0.758 235 L CB -0.649 41.431 42.059 0.034 0.000 0.890 235 L HN -0.015 nan 8.230 nan 0.000 0.433 236 V N -0.486 119.417 119.914 -0.020 0.000 2.343 236 V HA -0.279 3.841 4.120 0.001 0.000 0.247 236 V C 2.483 178.535 176.094 -0.071 0.000 1.051 236 V CA 1.754 64.037 62.300 -0.028 0.000 1.036 236 V CB -0.568 31.239 31.823 -0.027 0.000 0.654 236 V HN 0.462 nan 8.190 nan 0.000 0.451 237 R N 0.375 120.781 120.500 -0.156 0.000 2.328 237 R HA 0.014 4.354 4.340 0.001 0.000 0.207 237 R C 2.038 178.193 176.300 -0.241 0.000 1.056 237 R CA 0.977 56.903 56.100 -0.291 0.000 1.016 237 R CB -0.396 29.554 30.300 -0.583 0.000 0.872 237 R HN 0.520 nan 8.270 nan 0.000 0.471 238 A N 0.752 123.528 122.820 -0.073 0.000 2.169 238 A HA 0.075 4.396 4.320 0.001 0.000 0.212 238 A C 1.135 178.731 177.584 0.020 0.000 1.153 238 A CA 0.227 52.310 52.037 0.077 0.000 0.756 238 A CB -0.003 19.058 19.000 0.101 0.000 0.813 238 A HN 0.142 nan 8.150 nan 0.000 0.471 239 M N 1.756 121.350 119.600 -0.009 0.000 3.011 239 M HA 0.125 4.605 4.480 0.001 0.000 0.292 239 M C -0.934 175.362 176.300 -0.006 0.000 1.440 239 M CA -0.010 55.285 55.300 -0.008 0.000 1.552 239 M CB -0.197 32.403 32.600 -0.000 0.000 1.187 239 M HN 0.085 nan 8.290 nan 0.000 0.520 240 D N 3.435 123.833 120.400 -0.004 0.000 2.414 240 D HA 0.307 4.947 4.640 0.001 0.000 0.232 240 D C -2.022 174.275 176.300 -0.005 0.000 1.070 240 D CA -2.007 51.994 54.000 0.003 0.000 0.839 240 D CB 2.118 42.929 40.800 0.018 0.000 1.079 240 D HN 0.123 nan 8.370 nan 0.000 0.521 241 P HA 0.001 nan 4.420 nan 0.000 0.226 241 P C 0.984 178.283 177.300 -0.003 0.000 1.153 241 P CA 0.558 63.655 63.100 -0.006 0.000 0.777 241 P CB 0.305 32.003 31.700 -0.003 0.000 0.794 242 A N -0.321 122.501 122.820 0.003 0.000 1.908 242 A HA -0.119 4.202 4.320 0.001 0.000 0.218 242 A C 1.279 178.867 177.584 0.007 0.000 1.181 242 A CA 1.551 53.594 52.037 0.009 0.000 0.627 242 A CB -1.318 17.693 19.000 0.018 0.000 0.818 242 A HN 0.125 nan 8.150 nan 0.000 0.445 243 V N 1.065 120.977 119.914 -0.003 0.000 2.154 243 V HA 0.147 4.268 4.120 0.001 0.000 0.265 243 V C -1.671 174.395 176.094 -0.047 0.000 1.293 243 V CA -0.923 61.366 62.300 -0.018 0.000 1.205 243 V CB 0.332 32.140 31.823 -0.025 0.000 1.306 243 V HN 0.294 nan 8.190 nan 0.000 0.479 244 P HA -0.182 nan 4.420 nan 0.000 0.217 244 P C 1.187 178.448 177.300 -0.064 0.000 1.151 244 P CA 1.486 64.564 63.100 -0.036 0.000 0.849 244 P CB 0.271 31.961 31.700 -0.017 0.000 0.787 245 N N -1.158 117.496 118.700 -0.076 0.000 2.300 245 N HA -0.030 4.710 4.740 0.001 0.000 0.179 245 N C 1.865 177.152 175.510 -0.371 0.000 1.016 245 N CA 0.676 53.666 53.050 -0.101 0.000 0.876 245 N CB -0.487 38.034 38.487 0.057 0.000 0.979 245 N HN 0.208 nan 8.380 nan 0.000 0.432 246 M N 0.611 119.874 119.600 -0.561 0.000 2.099 246 M HA -0.102 4.378 4.480 0.001 0.000 0.262 246 M C 2.272 178.415 176.300 -0.260 0.000 1.067 246 M CA 1.298 56.204 55.300 -0.656 0.000 1.124 246 M CB -0.002 32.362 32.600 -0.393 0.000 1.353 246 M HN 0.054 nan 8.290 nan 0.000 0.410 247 M N 0.328 119.839 119.600 -0.148 0.000 2.117 247 M HA -0.221 4.260 4.480 0.001 0.000 0.262 247 M C 1.839 178.106 176.300 -0.054 0.000 1.065 247 M CA 1.672 56.931 55.300 -0.070 0.000 1.114 247 M CB -0.256 32.318 32.600 -0.044 0.000 1.361 247 M HN 0.309 nan 8.290 nan 0.000 0.408 248 I N 0.553 121.085 120.570 -0.063 0.000 2.151 248 I HA -0.373 3.797 4.170 0.001 0.000 0.243 248 I C 1.724 177.830 176.117 -0.019 0.000 1.080 248 I CA 1.623 62.902 61.300 -0.034 0.000 1.339 248 I CB -0.829 37.156 38.000 -0.026 0.000 1.039 248 I HN 0.340 nan 8.210 nan 0.000 0.409 249 D N 0.820 121.202 120.400 -0.031 0.000 2.149 249 D HA -0.065 4.576 4.640 0.001 0.000 0.201 249 D C 2.230 178.540 176.300 0.018 0.000 0.972 249 D CA 1.414 55.423 54.000 0.014 0.000 0.835 249 D CB -0.164 40.673 40.800 0.061 0.000 0.966 249 D HN 0.331 nan 8.370 nan 0.000 0.476 250 A N 0.867 123.687 122.820 -0.001 0.000 1.969 250 A HA 0.047 4.367 4.320 0.001 0.000 0.218 250 A C 2.221 179.817 177.584 0.020 0.000 1.169 250 A CA 1.757 53.804 52.037 0.018 0.000 0.635 250 A CB -0.483 18.526 19.000 0.014 0.000 0.810 250 A HN 0.215 nan 8.150 nan 0.000 0.445 251 A N -0.243 122.584 122.820 0.011 0.000 2.066 251 A HA -0.030 4.290 4.320 0.001 0.000 0.218 251 A C 2.011 179.607 177.584 0.021 0.000 1.157 251 A CA 1.373 53.419 52.037 0.016 0.000 0.670 251 A CB -0.256 18.749 19.000 0.008 0.000 0.804 251 A HN 0.548 nan 8.150 nan 0.000 0.453 252 K N -0.313 120.099 120.400 0.021 0.000 2.116 252 K HA 0.097 4.418 4.320 0.001 0.000 0.203 252 K C 1.692 178.310 176.600 0.030 0.000 1.052 252 K CA 0.929 57.230 56.287 0.024 0.000 0.952 252 K CB -0.282 32.233 32.500 0.024 0.000 0.729 252 K HN 0.426 nan 8.250 nan 0.000 0.446 253 L N 1.032 122.276 121.223 0.035 0.000 2.005 253 L HA -0.164 4.176 4.340 0.001 0.000 0.207 253 L C 2.400 179.293 176.870 0.038 0.000 1.072 253 L CA 1.094 55.958 54.840 0.041 0.000 0.744 253 L CB -0.541 41.547 42.059 0.049 0.000 0.895 253 L HN 0.110 nan 8.230 nan 0.000 0.433 254 L N -0.765 120.481 121.223 0.038 0.000 2.012 254 L HA -0.245 4.095 4.340 0.001 0.000 0.210 254 L C 2.778 179.672 176.870 0.041 0.000 1.073 254 L CA 1.309 56.173 54.840 0.040 0.000 0.748 254 L CB -0.568 41.517 42.059 0.042 0.000 0.891 254 L HN 0.218 nan 8.230 nan 0.000 0.431 255 S N -0.194 115.528 115.700 0.038 0.000 2.359 255 S HA -0.245 4.226 4.470 0.001 0.000 0.224 255 S C 2.172 176.791 174.600 0.032 0.000 1.035 255 S CA 1.362 59.584 58.200 0.036 0.000 1.018 255 S CB -0.409 62.809 63.200 0.030 0.000 0.876 255 S HN 0.530 nan 8.310 nan 0.000 0.448 256 A N 1.500 124.338 122.820 0.030 0.000 1.902 256 A HA -0.022 4.298 4.320 0.001 0.000 0.217 256 A C 2.122 179.721 177.584 0.025 0.000 1.181 256 A CA 1.190 53.243 52.037 0.026 0.000 0.623 256 A CB -0.803 18.213 19.000 0.026 0.000 0.818 256 A HN 0.455 nan 8.150 nan 0.000 0.443 257 L N -0.621 120.619 121.223 0.028 0.000 2.043 257 L HA -0.302 4.039 4.340 0.001 0.000 0.212 257 L C 2.703 179.587 176.870 0.024 0.000 1.075 257 L CA 1.535 56.391 54.840 0.026 0.000 0.752 257 L CB -0.870 41.207 42.059 0.030 0.000 0.891 257 L HN 0.505 nan 8.230 nan 0.000 0.432 258 C N -0.403 118.915 119.300 0.031 0.000 2.422 258 C HA -0.122 4.338 4.460 0.001 0.000 0.279 258 C C 2.648 177.651 174.990 0.021 0.000 1.305 258 C CA 0.011 59.048 59.018 0.031 0.000 1.757 258 C CB -0.706 27.063 27.740 0.048 0.000 1.962 258 C HN 0.431 nan 8.230 nan 0.000 0.499 259 I N 1.041 121.623 120.570 0.020 0.000 2.493 259 I HA -0.005 4.165 4.170 0.001 0.000 0.254 259 I C 1.240 177.362 176.117 0.009 0.000 1.160 259 I CA 0.574 61.883 61.300 0.015 0.000 1.445 259 I CB -1.284 36.725 38.000 0.016 0.000 1.086 259 I HN 0.279 nan 8.210 nan 0.000 0.433 260 L N 2.277 123.505 121.223 0.008 0.000 2.543 260 L HA -0.056 4.285 4.340 0.001 0.000 0.285 260 L C -0.806 176.064 176.870 -0.000 0.000 1.236 260 L CA -0.717 54.126 54.840 0.005 0.000 0.871 260 L CB -0.464 41.597 42.059 0.005 0.000 1.121 260 L HN 0.039 nan 8.230 nan 0.000 0.501 261 P HA -0.068 nan 4.420 nan 0.000 0.217 261 P C -0.247 177.049 177.300 -0.006 0.000 1.154 261 P CA 1.164 64.261 63.100 -0.004 0.000 0.841 261 P CB 0.315 32.014 31.700 -0.002 0.000 0.788 262 Q N -0.523 119.274 119.800 -0.004 0.000 2.353 262 Q HA 0.433 4.773 4.340 0.001 0.000 0.268 262 Q C -2.488 173.510 176.000 -0.003 0.000 1.045 262 Q CA -2.195 53.606 55.803 -0.004 0.000 0.811 262 Q CB 1.153 29.890 28.738 -0.002 0.000 1.305 262 Q HN 0.045 nan 8.270 nan 0.000 0.447 263 P HA 0.079 nan 4.420 nan 0.000 0.275 263 P C -0.570 176.722 177.300 -0.013 0.000 1.270 263 P CA -0.385 62.710 63.100 -0.008 0.000 0.791 263 P CB 0.607 32.303 31.700 -0.008 0.000 1.089 264 E N 0.847 121.037 120.200 -0.018 0.000 2.376 264 E HA 0.008 4.358 4.350 0.001 0.000 0.266 264 E C -0.505 176.074 176.600 -0.036 0.000 1.009 264 E CA 0.088 56.472 56.400 -0.027 0.000 0.902 264 E CB -0.323 29.360 29.700 -0.028 0.000 0.972 264 E HN 0.375 nan 8.360 nan 0.000 0.439 265 D N 3.161 123.532 120.400 -0.049 0.000 2.956 265 D HA -0.197 4.444 4.640 0.001 0.000 0.240 265 D C 0.591 176.864 176.300 -0.045 0.000 1.141 265 D CA 0.331 54.288 54.000 -0.071 0.000 0.820 265 D CB -0.194 40.549 40.800 -0.094 0.000 0.988 265 D HN 0.487 nan 8.370 nan 0.000 0.417 266 M N 0.816 120.401 119.600 -0.026 0.000 2.193 266 M HA -0.107 4.374 4.480 0.001 0.000 0.265 266 M C 2.297 178.602 176.300 0.008 0.000 1.071 266 M CA 1.277 56.574 55.300 -0.005 0.000 1.140 266 M CB -0.714 31.888 32.600 0.004 0.000 1.369 266 M HN 0.407 nan 8.290 nan 0.000 0.423 267 N N 1.031 119.735 118.700 0.006 0.000 2.096 267 N HA -0.255 4.485 4.740 0.001 0.000 0.195 267 N C 1.275 176.825 175.510 0.066 0.000 1.017 267 N CA 1.981 55.056 53.050 0.042 0.000 0.870 267 N CB -0.819 37.688 38.487 0.034 0.000 1.024 267 N HN 0.532 nan 8.380 nan 0.000 0.434 268 E N 0.004 120.207 120.200 0.006 0.000 2.107 268 E HA -0.068 4.282 4.350 0.001 0.000 0.191 268 E C 2.208 178.841 176.600 0.056 0.000 0.982 268 E CA 0.356 56.781 56.400 0.041 0.000 0.809 268 E CB -0.066 29.613 29.700 -0.036 0.000 0.756 268 E HN 0.418 nan 8.360 nan 0.000 0.459 269 R N 1.022 121.540 120.500 0.030 0.000 2.090 269 R HA -0.094 4.246 4.340 0.001 0.000 0.228 269 R C 2.248 178.571 176.300 0.040 0.000 1.110 269 R CA 0.772 56.889 56.100 0.028 0.000 0.973 269 R CB -0.038 30.271 30.300 0.015 0.000 0.869 269 R HN 0.032 nan 8.270 nan 0.000 0.440 270 V N 1.650 121.595 119.914 0.051 0.000 2.295 270 V HA -0.269 3.851 4.120 0.001 0.000 0.246 270 V C 2.355 178.495 176.094 0.078 0.000 1.049 270 V CA 1.615 63.952 62.300 0.062 0.000 1.024 270 V CB -0.562 31.305 31.823 0.073 0.000 0.648 270 V HN 0.321 nan 8.190 nan 0.000 0.447 271 L N 0.502 121.792 121.223 0.113 0.000 2.042 271 L HA -0.191 4.149 4.340 0.001 0.000 0.210 271 L C 2.413 179.320 176.870 0.061 0.000 1.076 271 L CA 2.400 57.318 54.840 0.131 0.000 0.749 271 L CB -0.770 41.425 42.059 0.227 0.000 0.893 271 L HN 0.412 nan 8.230 nan 0.000 0.432 272 E N -0.336 119.898 120.200 0.056 0.000 2.085 272 E HA -0.203 4.147 4.350 0.001 0.000 0.194 272 E C 2.077 178.680 176.600 0.005 0.000 0.994 272 E CA 1.592 58.008 56.400 0.027 0.000 0.801 272 E CB -0.336 29.380 29.700 0.027 0.000 0.743 272 E HN 0.583 nan 8.360 nan 0.000 0.453 273 A N 0.304 123.130 122.820 0.010 0.000 1.873 273 A HA -0.160 4.161 4.320 0.001 0.000 0.215 273 A C 2.287 179.861 177.584 -0.017 0.000 1.186 273 A CA 1.809 53.844 52.037 -0.003 0.000 0.616 273 A CB -0.589 18.413 19.000 0.003 0.000 0.823 273 A HN 0.340 nan 8.150 nan 0.000 0.442 274 M N -0.453 119.142 119.600 -0.009 0.000 2.108 274 M HA -0.186 4.295 4.480 0.001 0.000 0.257 274 M C 2.219 178.470 176.300 -0.082 0.000 1.071 274 M CA 2.123 57.403 55.300 -0.032 0.000 1.093 274 M CB -1.067 31.529 32.600 -0.007 0.000 1.345 274 M HN 0.479 nan 8.290 nan 0.000 0.403 275 T N -0.195 114.307 114.554 -0.086 0.000 2.643 275 T HA -0.205 4.145 4.350 0.001 0.000 0.264 275 T C 1.645 176.306 174.700 -0.066 0.000 1.045 275 T CA 1.757 63.799 62.100 -0.097 0.000 1.155 275 T CB -0.372 68.456 68.868 -0.067 0.000 0.863 275 T HN 0.494 nan 8.240 nan 0.000 0.420 276 E N 1.128 121.302 120.200 -0.043 0.000 2.070 276 E HA -0.270 4.080 4.350 0.001 0.000 0.197 276 E C 2.411 178.987 176.600 -0.040 0.000 1.004 276 E CA 1.312 57.691 56.400 -0.035 0.000 0.805 276 E CB -0.111 29.574 29.700 -0.025 0.000 0.744 276 E HN 0.353 nan 8.360 nan 0.000 0.451 277 R N 0.352 120.825 120.500 -0.046 0.000 2.097 277 R HA -0.236 4.104 4.340 0.001 0.000 0.236 277 R C 2.307 178.578 176.300 -0.048 0.000 1.135 277 R CA 1.862 57.931 56.100 -0.050 0.000 0.934 277 R CB -0.646 29.620 30.300 -0.057 0.000 0.846 277 R HN 0.223 nan 8.270 nan 0.000 0.431 278 A N 0.888 123.673 122.820 -0.058 0.000 1.958 278 A HA -0.249 4.072 4.320 0.001 0.000 0.221 278 A C 2.004 179.558 177.584 -0.049 0.000 1.178 278 A CA 2.056 54.056 52.037 -0.062 0.000 0.642 278 A CB -0.603 18.339 19.000 -0.097 0.000 0.816 278 A HN 0.661 nan 8.150 nan 0.000 0.453 279 E N -0.800 119.373 120.200 -0.046 0.000 2.150 279 E HA -0.146 4.204 4.350 0.001 0.000 0.193 279 E C 2.125 178.709 176.600 -0.026 0.000 0.985 279 E CA 1.379 57.758 56.400 -0.035 0.000 0.814 279 E CB -0.201 29.480 29.700 -0.031 0.000 0.752 279 E HN 0.941 nan 8.360 nan 0.000 0.466 280 M N -0.848 118.736 119.600 -0.027 0.000 2.476 280 M HA 0.074 4.554 4.480 0.001 0.000 0.262 280 M C 0.344 176.633 176.300 -0.018 0.000 1.111 280 M CA 1.058 56.345 55.300 -0.021 0.000 1.127 280 M CB 0.351 32.938 32.600 -0.021 0.000 1.376 280 M HN -0.205 nan 8.290 nan 0.000 0.465 281 D N 1.462 121.848 120.400 -0.022 0.000 2.354 281 D HA 0.050 4.691 4.640 0.001 0.000 0.209 281 D C -0.035 176.256 176.300 -0.015 0.000 1.015 281 D CA 0.366 54.356 54.000 -0.017 0.000 0.867 281 D CB 0.042 40.830 40.800 -0.020 0.000 0.933 281 D HN 0.512 nan 8.370 nan 0.000 0.520 282 E N -0.370 119.818 120.200 -0.019 0.000 2.553 282 E HA -0.142 4.208 4.350 0.001 0.000 0.264 282 E C -0.574 176.015 176.600 -0.018 0.000 1.068 282 E CA -0.066 56.324 56.400 -0.018 0.000 0.774 282 E CB -1.356 28.337 29.700 -0.012 0.000 1.349 282 E HN 0.118 nan 8.360 nan 0.000 0.404 283 V N -0.508 119.393 119.914 -0.023 0.000 3.204 283 V HA 0.337 4.458 4.120 0.001 0.000 0.316 283 V C 0.719 176.791 176.094 -0.036 0.000 1.160 283 V CA -0.976 61.311 62.300 -0.022 0.000 1.044 283 V CB 1.743 33.557 31.823 -0.015 0.000 1.136 283 V HN 0.020 nan 8.190 nan 0.000 0.455 284 E N 1.397 121.578 120.200 -0.032 0.000 2.344 284 E HA 0.093 4.443 4.350 0.001 0.000 0.270 284 E C 1.108 177.653 176.600 -0.092 0.000 1.021 284 E CA -0.162 56.204 56.400 -0.056 0.000 0.887 284 E CB 0.949 30.638 29.700 -0.018 0.000 0.997 284 E HN 0.646 nan 8.360 nan 0.000 0.429 285 R N 1.639 122.017 120.500 -0.203 0.000 2.211 285 R HA -0.138 4.203 4.340 0.001 0.000 0.240 285 R C 0.710 176.867 176.300 -0.239 0.000 1.144 285 R CA 1.385 57.313 56.100 -0.286 0.000 0.992 285 R CB -0.173 29.862 30.300 -0.442 0.000 0.869 285 R HN 0.262 nan 8.270 nan 0.000 0.462 286 F N 0.462 120.403 119.950 -0.014 0.000 2.653 286 F HA 0.254 4.781 4.527 0.001 0.000 0.304 286 F C 1.994 177.782 175.800 -0.020 0.000 1.092 286 F CA -0.698 57.292 58.000 -0.016 0.000 1.279 286 F CB 0.225 39.212 39.000 -0.021 0.000 1.044 286 F HN -0.037 nan 8.300 nan 0.000 0.564 287 Q N 1.710 121.583 119.800 0.122 0.000 2.020 287 Q HA -0.097 4.243 4.340 0.001 0.000 0.202 287 Q C -0.741 175.293 176.000 0.058 0.000 0.982 287 Q CA 2.190 58.035 55.803 0.070 0.000 0.838 287 Q CB -1.398 27.359 28.738 0.031 0.000 0.899 287 Q HN 0.148 nan 8.270 nan 0.000 0.423 288 P HA -0.155 nan 4.420 nan 0.000 0.215 288 P C 1.120 178.442 177.300 0.037 0.000 1.157 288 P CA 1.162 64.282 63.100 0.034 0.000 0.868 288 P CB -0.122 31.596 31.700 0.029 0.000 0.788 289 L N -1.573 119.690 121.223 0.067 0.000 2.043 289 L HA -0.214 4.126 4.340 0.001 0.000 0.212 289 L C 2.478 179.347 176.870 -0.002 0.000 1.075 289 L CA 1.488 56.350 54.840 0.037 0.000 0.752 289 L CB -0.817 41.275 42.059 0.056 0.000 0.891 289 L HN -0.010 nan 8.230 nan 0.000 0.432 290 L N -0.903 120.327 121.223 0.011 0.000 2.072 290 L HA -0.197 4.143 4.340 0.001 0.000 0.205 290 L C 2.188 179.049 176.870 -0.016 0.000 1.079 290 L CA 0.885 55.715 54.840 -0.016 0.000 0.752 290 L CB -0.498 41.562 42.059 0.001 0.000 0.906 290 L HN 0.250 nan 8.230 nan 0.000 0.436 291 D N 0.094 120.493 120.400 -0.001 0.000 2.149 291 D HA -0.170 4.470 4.640 0.001 0.000 0.198 291 D C 2.071 178.364 176.300 -0.012 0.000 0.990 291 D CA 1.521 55.518 54.000 -0.004 0.000 0.839 291 D CB -0.343 40.458 40.800 0.002 0.000 0.948 291 D HN 0.370 nan 8.370 nan 0.000 0.460 292 G N 0.112 108.903 108.800 -0.015 0.000 2.471 292 G HA2 -0.138 3.823 3.960 0.001 0.000 0.219 292 G HA3 -0.138 3.823 3.960 0.001 0.000 0.219 292 G C 1.638 176.519 174.900 -0.032 0.000 1.125 292 G CA 0.028 45.116 45.100 -0.021 0.000 0.775 292 G HN 0.267 nan 8.290 nan 0.000 0.548 293 L N -0.334 120.864 121.223 -0.042 0.000 2.418 293 L HA 0.161 4.501 4.340 0.001 0.000 0.218 293 L C 1.146 177.987 176.870 -0.049 0.000 1.125 293 L CA 0.142 54.947 54.840 -0.058 0.000 0.835 293 L CB -0.006 42.002 42.059 -0.085 0.000 0.953 293 L HN 0.060 nan 8.230 nan 0.000 0.454 294 K N 0.005 120.384 120.400 -0.035 0.000 2.355 294 K HA -0.013 4.307 4.320 0.001 0.000 0.270 294 K C 1.567 178.153 176.600 -0.024 0.000 1.003 294 K CA 0.386 56.656 56.287 -0.027 0.000 0.957 294 K CB 1.026 33.516 32.500 -0.018 0.000 0.939 294 K HN 0.045 nan 8.250 nan 0.000 0.482 295 S N 1.826 117.513 115.700 -0.021 0.000 2.390 295 S HA -0.249 4.221 4.470 0.001 0.000 0.234 295 S C 2.009 176.600 174.600 -0.016 0.000 1.063 295 S CA 1.629 59.818 58.200 -0.019 0.000 1.108 295 S CB -0.964 62.227 63.200 -0.015 0.000 0.975 295 S HN 0.846 nan 8.310 nan 0.000 0.442 296 G N 2.036 110.829 108.800 -0.012 0.000 2.471 296 G HA2 0.097 4.057 3.960 0.001 0.000 0.219 296 G HA3 0.097 4.057 3.960 0.001 0.000 0.219 296 G C 0.843 175.738 174.900 -0.009 0.000 1.125 296 G CA 0.927 46.022 45.100 -0.009 0.000 0.775 296 G HN 0.906 nan 8.290 nan 0.000 0.548 297 T N 0.071 114.617 114.554 -0.012 0.000 2.932 297 T HA 0.379 4.729 4.350 0.001 0.000 0.312 297 T C 0.817 175.509 174.700 -0.014 0.000 1.071 297 T CA 0.104 62.197 62.100 -0.013 0.000 1.128 297 T CB 1.183 70.041 68.868 -0.017 0.000 0.984 297 T HN 0.419 nan 8.240 nan 0.000 0.549 298 S N 3.680 119.373 115.700 -0.012 0.000 2.573 298 S HA 0.090 4.560 4.470 0.001 0.000 0.277 298 S C 1.695 176.286 174.600 -0.015 0.000 1.346 298 S CA -1.030 57.163 58.200 -0.011 0.000 1.034 298 S CB 0.009 63.205 63.200 -0.007 0.000 0.879 298 S HN 0.582 nan 8.310 nan 0.000 0.528 299 I N 2.079 122.640 120.570 -0.014 0.000 2.143 299 I HA -0.298 3.872 4.170 0.001 0.000 0.245 299 I C 2.869 178.976 176.117 -0.018 0.000 1.068 299 I CA 2.224 63.513 61.300 -0.017 0.000 1.326 299 I CB -2.420 35.571 38.000 -0.014 0.000 1.028 299 I HN 0.899 nan 8.210 nan 0.000 0.412 300 A N 0.577 123.389 122.820 -0.012 0.000 1.908 300 A HA -0.227 4.094 4.320 0.001 0.000 0.218 300 A C 2.343 179.918 177.584 -0.015 0.000 1.181 300 A CA 1.779 53.810 52.037 -0.010 0.000 0.627 300 A CB -0.891 18.107 19.000 -0.004 0.000 0.818 300 A HN 0.411 nan 8.150 nan 0.000 0.445 301 L N -0.291 120.922 121.223 -0.017 0.000 2.056 301 L HA -0.102 4.238 4.340 0.001 0.000 0.207 301 L C 2.208 179.061 176.870 -0.028 0.000 1.078 301 L CA 2.078 56.905 54.840 -0.022 0.000 0.749 301 L CB -0.532 41.514 42.059 -0.021 0.000 0.901 301 L HN 0.322 nan 8.230 nan 0.000 0.433 302 K N -0.874 119.507 120.400 -0.032 0.000 1.978 302 K HA -0.170 4.151 4.320 0.001 0.000 0.214 302 K C 1.927 178.498 176.600 -0.049 0.000 1.049 302 K CA 1.985 58.246 56.287 -0.045 0.000 0.939 302 K CB -0.697 31.776 32.500 -0.045 0.000 0.721 302 K HN 0.242 nan 8.250 nan 0.000 0.441 303 V N 0.957 120.848 119.914 -0.038 0.000 2.380 303 V HA -0.243 3.877 4.120 0.001 0.000 0.251 303 V C 2.361 178.438 176.094 -0.029 0.000 1.063 303 V CA 2.233 64.513 62.300 -0.034 0.000 1.055 303 V CB -1.010 30.799 31.823 -0.023 0.000 0.657 303 V HN 0.572 nan 8.190 nan 0.000 0.455 304 G N -1.535 107.251 108.800 -0.024 0.000 2.403 304 G HA2 -0.206 3.754 3.960 0.001 0.000 0.216 304 G HA3 -0.206 3.754 3.960 0.001 0.000 0.216 304 G C 1.696 176.584 174.900 -0.021 0.000 1.154 304 G CA 1.078 46.168 45.100 -0.017 0.000 0.784 304 G HN 0.544 nan 8.290 nan 0.000 0.538 305 C N 0.004 119.284 119.300 -0.033 0.000 2.432 305 C HA 0.014 4.474 4.460 0.001 0.000 0.277 305 C C 2.661 177.611 174.990 -0.067 0.000 1.249 305 C CA 0.602 59.594 59.018 -0.043 0.000 1.725 305 C CB -0.939 26.771 27.740 -0.051 0.000 2.028 305 C HN 0.396 nan 8.230 nan 0.000 0.477 306 L N 1.166 122.338 121.223 -0.085 0.000 2.131 306 L HA -0.154 4.186 4.340 0.001 0.000 0.210 306 L C 2.641 179.480 176.870 -0.051 0.000 1.092 306 L CA 1.838 56.610 54.840 -0.114 0.000 0.759 306 L CB -1.024 40.954 42.059 -0.135 0.000 0.903 306 L HN 0.489 nan 8.230 nan 0.000 0.435 307 Q N -1.222 118.563 119.800 -0.025 0.000 2.123 307 Q HA -0.201 4.139 4.340 0.001 0.000 0.199 307 Q C 2.206 178.216 176.000 0.016 0.000 0.966 307 Q CA 1.525 57.331 55.803 0.004 0.000 0.845 307 Q CB -0.233 28.507 28.738 0.003 0.000 0.907 307 Q HN 0.458 nan 8.270 nan 0.000 0.439 308 L N 0.969 122.197 121.223 0.009 0.000 2.083 308 L HA -0.117 4.223 4.340 0.001 0.000 0.209 308 L C 2.074 178.959 176.870 0.025 0.000 1.083 308 L CA 1.440 56.295 54.840 0.024 0.000 0.752 308 L CB -0.385 41.688 42.059 0.024 0.000 0.899 308 L HN 0.310 nan 8.230 nan 0.000 0.433 309 I N -0.417 120.147 120.570 -0.011 0.000 2.179 309 I HA -0.298 3.872 4.170 0.001 0.000 0.242 309 I C 2.040 178.194 176.117 0.060 0.000 1.088 309 I CA 1.151 62.433 61.300 -0.030 0.000 1.357 309 I CB -0.383 37.554 38.000 -0.105 0.000 1.051 309 I HN 0.354 nan 8.210 nan 0.000 0.409 310 N N 0.815 119.567 118.700 0.086 0.000 2.289 310 N HA -0.121 4.620 4.740 0.001 0.000 0.184 310 N C 1.719 177.279 175.510 0.084 0.000 1.016 310 N CA 1.442 54.562 53.050 0.116 0.000 0.872 310 N CB -0.172 38.380 38.487 0.108 0.000 0.973 310 N HN 0.373 nan 8.380 nan 0.000 0.433 311 A N 0.375 123.236 122.820 0.069 0.000 1.970 311 A HA 0.084 4.405 4.320 0.001 0.000 0.216 311 A C 2.307 179.943 177.584 0.086 0.000 1.170 311 A CA 0.432 52.508 52.037 0.064 0.000 0.645 311 A CB -0.302 18.730 19.000 0.052 0.000 0.816 311 A HN 0.165 nan 8.150 nan 0.000 0.447 312 L N -0.767 120.522 121.223 0.111 0.000 2.109 312 L HA -0.064 4.276 4.340 0.001 0.000 0.207 312 L C 2.332 179.343 176.870 0.236 0.000 1.086 312 L CA 0.933 55.878 54.840 0.175 0.000 0.760 312 L CB -0.352 41.827 42.059 0.201 0.000 0.910 312 L HN 0.354 nan 8.230 nan 0.000 0.437 313 I N -1.059 119.621 120.570 0.183 0.000 2.260 313 I HA -0.189 3.981 4.170 0.001 0.000 0.237 313 I C 2.493 178.696 176.117 0.144 0.000 1.075 313 I CA 1.117 62.534 61.300 0.195 0.000 1.376 313 I CB -0.485 37.578 38.000 0.106 0.000 1.107 313 I HN 0.094 nan 8.210 nan 0.000 0.420 314 T N 1.406 116.011 114.554 0.086 0.000 2.685 314 T HA -0.135 4.215 4.350 0.001 0.000 0.268 314 T C -0.490 174.235 174.700 0.042 0.000 1.034 314 T CA 1.753 63.884 62.100 0.052 0.000 1.149 314 T CB -1.267 67.624 68.868 0.038 0.000 0.860 314 T HN 0.229 nan 8.240 nan 0.000 0.449 315 P HA 0.236 nan 4.420 nan 0.000 0.229 315 P C 0.044 177.334 177.300 -0.017 0.000 1.160 315 P CA 0.294 63.400 63.100 0.011 0.000 0.777 315 P CB -0.065 31.640 31.700 0.009 0.000 0.814 316 A N 0.686 123.502 122.820 -0.007 0.000 2.488 316 A HA 0.000 4.320 4.320 0.001 0.000 0.249 316 A C 1.576 179.136 177.584 -0.040 0.000 1.083 316 A CA 0.117 52.099 52.037 -0.092 0.000 0.768 316 A CB 0.232 19.210 19.000 -0.036 0.000 1.017 316 A HN 0.034 nan 8.150 nan 0.000 0.496 317 E N 1.448 121.599 120.200 -0.082 0.000 2.015 317 E HA -0.095 4.255 4.350 0.001 0.000 0.191 317 E C 0.057 176.660 176.600 0.005 0.000 0.991 317 E CA 0.806 57.185 56.400 -0.035 0.000 0.802 317 E CB -0.096 29.575 29.700 -0.049 0.000 0.759 317 E HN 0.711 nan 8.360 nan 0.000 0.447 318 E N 1.491 121.696 120.200 0.009 0.000 2.290 318 E HA -0.014 4.336 4.350 0.001 0.000 0.277 318 E C 1.143 177.818 176.600 0.125 0.000 1.035 318 E CA -0.082 56.355 56.400 0.063 0.000 0.873 318 E CB 1.415 31.156 29.700 0.069 0.000 1.029 318 E HN 0.057 nan 8.360 nan 0.000 0.419 319 L N 4.086 125.366 121.223 0.094 0.000 2.131 319 L HA -0.179 4.161 4.340 0.001 0.000 0.210 319 L C 1.290 178.231 176.870 0.118 0.000 1.092 319 L CA 1.863 56.763 54.840 0.099 0.000 0.759 319 L CB -0.053 42.048 42.059 0.069 0.000 0.903 319 L HN 0.363 nan 8.230 nan 0.000 0.435 320 D N -0.717 119.751 120.400 0.113 0.000 2.144 320 D HA -0.235 4.405 4.640 0.001 0.000 0.199 320 D C 1.944 178.332 176.300 0.146 0.000 0.984 320 D CA 1.617 55.680 54.000 0.104 0.000 0.834 320 D CB -0.199 40.643 40.800 0.070 0.000 0.955 320 D HN 0.494 nan 8.370 nan 0.000 0.465 321 F N 2.071 122.048 119.950 0.045 0.000 2.113 321 F HA -0.115 4.412 4.527 0.001 0.000 0.297 321 F C 2.370 178.240 175.800 0.117 0.000 1.103 321 F CA 1.279 59.325 58.000 0.075 0.000 1.248 321 F CB 0.057 39.087 39.000 0.050 0.000 0.999 321 F HN -0.214 nan 8.300 nan 0.000 0.475 322 R N 0.078 120.762 120.500 0.307 0.000 2.083 322 R HA -0.169 4.172 4.340 0.001 0.000 0.237 322 R C 2.101 178.416 176.300 0.025 0.000 1.137 322 R CA 1.863 58.057 56.100 0.157 0.000 0.951 322 R CB -1.278 29.113 30.300 0.152 0.000 0.851 322 R HN 0.272 nan 8.270 nan 0.000 0.434 323 V N 0.611 120.556 119.914 0.052 0.000 2.343 323 V HA -0.272 3.849 4.120 0.001 0.000 0.247 323 V C 2.221 178.328 176.094 0.022 0.000 1.051 323 V CA 2.179 64.499 62.300 0.033 0.000 1.036 323 V CB -0.754 31.103 31.823 0.057 0.000 0.654 323 V HN 0.360 nan 8.190 nan 0.000 0.451 324 H N 0.022 119.039 119.070 -0.088 0.000 2.289 324 H HA -0.186 4.370 4.556 0.001 0.000 0.294 324 H C 2.060 177.315 175.328 -0.121 0.000 1.095 324 H CA 2.408 58.386 56.048 -0.115 0.000 1.256 324 H CB -0.064 29.587 29.762 -0.185 0.000 1.359 324 H HN 0.230 nan 8.280 nan 0.000 0.487 325 I N 0.156 120.624 120.570 -0.170 0.000 2.233 325 I HA -0.161 4.009 4.170 0.001 0.000 0.243 325 I C 2.649 178.711 176.117 -0.093 0.000 1.093 325 I CA 1.114 62.331 61.300 -0.138 0.000 1.380 325 I CB -1.122 36.773 38.000 -0.175 0.000 1.067 325 I HN 0.284 nan 8.210 nan 0.000 0.413 326 R N 0.711 121.169 120.500 -0.070 0.000 2.096 326 R HA -0.164 4.176 4.340 0.001 0.000 0.240 326 R C 2.503 178.785 176.300 -0.030 0.000 1.139 326 R CA 2.058 58.147 56.100 -0.019 0.000 0.952 326 R CB 0.020 30.301 30.300 -0.031 0.000 0.854 326 R HN 0.261 nan 8.270 nan 0.000 0.436 327 S N 0.268 115.925 115.700 -0.072 0.000 2.368 327 S HA -0.187 4.283 4.470 0.001 0.000 0.225 327 S C 1.694 176.238 174.600 -0.094 0.000 1.030 327 S CA 1.422 59.563 58.200 -0.099 0.000 0.999 327 S CB -0.213 62.916 63.200 -0.119 0.000 0.844 327 S HN 0.459 nan 8.310 nan 0.000 0.459 328 E N 1.036 121.170 120.200 -0.110 0.000 2.118 328 E HA -0.161 4.189 4.350 0.001 0.000 0.195 328 E C 1.893 178.524 176.600 0.052 0.000 0.992 328 E CA 0.940 57.320 56.400 -0.033 0.000 0.804 328 E CB -0.178 29.528 29.700 0.010 0.000 0.741 328 E HN 0.440 nan 8.360 nan 0.000 0.458 329 L N 0.077 121.304 121.223 0.006 0.000 2.056 329 L HA -0.194 4.146 4.340 0.001 0.000 0.207 329 L C 2.695 179.558 176.870 -0.012 0.000 1.078 329 L CA 0.787 55.604 54.840 -0.037 0.000 0.749 329 L CB -0.344 41.623 42.059 -0.154 0.000 0.901 329 L HN 0.279 nan 8.230 nan 0.000 0.433 330 M N -0.433 119.163 119.600 -0.007 0.000 2.159 330 M HA -0.179 4.301 4.480 0.001 0.000 0.263 330 M C 2.372 178.663 176.300 -0.015 0.000 1.063 330 M CA 1.680 56.981 55.300 0.002 0.000 1.110 330 M CB -1.137 31.456 32.600 -0.011 0.000 1.374 330 M HN 0.222 nan 8.290 nan 0.000 0.411 331 R N -0.080 120.403 120.500 -0.028 0.000 2.120 331 R HA -0.055 4.285 4.340 0.001 0.000 0.234 331 R C 2.065 178.366 176.300 0.002 0.000 1.123 331 R CA 0.929 57.017 56.100 -0.020 0.000 0.975 331 R CB -0.442 29.848 30.300 -0.017 0.000 0.866 331 R HN 0.372 nan 8.270 nan 0.000 0.446 332 L N -0.464 120.769 121.223 0.016 0.000 2.552 332 L HA 0.075 4.415 4.340 0.001 0.000 0.227 332 L C 0.960 177.837 176.870 0.012 0.000 1.146 332 L CA 0.665 55.520 54.840 0.025 0.000 0.858 332 L CB 0.180 42.271 42.059 0.054 0.000 0.969 332 L HN 0.534 nan 8.230 nan 0.000 0.451 333 G N -0.572 108.233 108.800 0.008 0.000 2.148 333 G HA2 -0.234 3.726 3.960 0.001 0.000 0.157 333 G HA3 -0.234 3.726 3.960 0.001 0.000 0.157 333 G C 0.504 175.409 174.900 0.008 0.000 1.012 333 G CA 0.123 45.230 45.100 0.011 0.000 0.677 333 G HN 0.156 nan 8.290 nan 0.000 0.506 334 L N 0.652 121.874 121.223 -0.002 0.000 2.046 334 L HA 0.055 4.395 4.340 0.001 0.000 0.208 334 L C 2.349 179.202 176.870 -0.029 0.000 1.077 334 L CA 3.020 57.831 54.840 -0.048 0.000 0.747 334 L CB -0.556 41.455 42.059 -0.079 0.000 0.896 334 L HN 0.475 nan 8.230 nan 0.000 0.432 335 H N -0.349 118.697 119.070 -0.040 0.000 2.353 335 H HA -0.253 4.303 4.556 0.000 0.000 0.298 335 H C 2.122 177.433 175.328 -0.029 0.000 1.103 335 H CA 2.384 58.421 56.048 -0.020 0.000 1.293 335 H CB 0.069 29.830 29.762 -0.001 0.000 1.372 335 H HN 0.592 nan 8.280 nan 0.000 0.501 336 Q N 0.153 120.040 119.800 0.145 0.000 2.119 336 Q HA -0.081 4.259 4.340 0.001 0.000 0.201 336 Q C 2.482 178.474 176.000 -0.014 0.000 0.972 336 Q CA 1.416 57.273 55.803 0.091 0.000 0.847 336 Q CB 0.277 29.060 28.738 0.075 0.000 0.903 336 Q HN 0.322 nan 8.270 nan 0.000 0.433 337 V N 1.103 120.989 119.914 -0.046 0.000 2.358 337 V HA -0.270 3.851 4.120 0.001 0.000 0.246 337 V C 2.288 178.311 176.094 -0.119 0.000 1.047 337 V CA 1.417 63.671 62.300 -0.076 0.000 1.035 337 V CB -0.624 31.149 31.823 -0.083 0.000 0.658 337 V HN 0.388 nan 8.190 nan 0.000 0.452 338 L N -0.284 120.832 121.223 -0.177 0.000 2.127 338 L HA -0.209 4.131 4.340 0.001 0.000 0.211 338 L C 2.757 179.525 176.870 -0.170 0.000 1.089 338 L CA 1.295 56.009 54.840 -0.211 0.000 0.757 338 L CB -0.797 41.092 42.059 -0.285 0.000 0.899 338 L HN 0.339 nan 8.230 nan 0.000 0.434 339 Q N 0.362 120.064 119.800 -0.164 0.000 2.170 339 Q HA -0.193 4.147 4.340 0.001 0.000 0.203 339 Q C 2.036 177.997 176.000 -0.065 0.000 0.976 339 Q CA 1.425 57.165 55.803 -0.106 0.000 0.858 339 Q CB -0.125 28.581 28.738 -0.053 0.000 0.907 339 Q HN 0.636 nan 8.270 nan 0.000 0.433 340 E N 0.320 120.483 120.200 -0.060 0.000 2.107 340 E HA -0.057 4.294 4.350 0.001 0.000 0.191 340 E C 2.023 178.593 176.600 -0.051 0.000 0.982 340 E CA 0.464 56.837 56.400 -0.045 0.000 0.809 340 E CB 0.017 29.694 29.700 -0.039 0.000 0.756 340 E HN 0.261 nan 8.360 nan 0.000 0.459 341 L N 0.311 121.493 121.223 -0.068 0.000 2.376 341 L HA -0.033 4.307 4.340 0.001 0.000 0.219 341 L C 2.199 179.034 176.870 -0.058 0.000 1.133 341 L CA 0.576 55.377 54.840 -0.066 0.000 0.816 341 L CB -0.197 41.809 42.059 -0.088 0.000 0.933 341 L HN -0.019 nan 8.230 nan 0.000 0.449 342 R N -0.128 120.336 120.500 -0.059 0.000 2.189 342 R HA -0.077 4.263 4.340 0.001 0.000 0.218 342 R C 1.984 178.264 176.300 -0.033 0.000 1.074 342 R CA 0.563 56.635 56.100 -0.047 0.000 0.991 342 R CB 0.043 30.313 30.300 -0.050 0.000 0.883 342 R HN 0.250 nan 8.270 nan 0.000 0.457 343 E N 0.388 120.569 120.200 -0.031 0.000 2.216 343 E HA -0.006 4.345 4.350 0.001 0.000 0.192 343 E C 0.334 176.921 176.600 -0.021 0.000 0.988 343 E CA 0.506 56.892 56.400 -0.023 0.000 0.834 343 E CB 0.153 29.841 29.700 -0.021 0.000 0.772 343 E HN 0.323 nan 8.360 nan 0.000 0.479 344 I N 3.120 123.675 120.570 -0.025 0.000 2.452 344 I HA -0.018 4.152 4.170 0.001 0.000 0.287 344 I C 0.459 176.564 176.117 -0.019 0.000 1.079 344 I CA -0.138 61.149 61.300 -0.022 0.000 1.387 344 I CB 0.512 38.497 38.000 -0.025 0.000 1.404 344 I HN -0.313 nan 8.210 nan 0.000 0.522 345 E N 7.024 127.215 120.200 -0.015 0.000 2.104 345 E HA 0.147 4.497 4.350 0.001 0.000 0.278 345 E C -0.596 175.996 176.600 -0.013 0.000 1.127 345 E CA 0.123 56.515 56.400 -0.013 0.000 0.897 345 E CB 0.331 30.024 29.700 -0.011 0.000 1.043 345 E HN 0.472 nan 8.360 nan 0.000 0.410 346 N N 3.094 121.786 118.700 -0.014 0.000 2.648 346 N HA -0.016 4.724 4.740 0.001 0.000 0.272 346 N C 0.353 175.856 175.510 -0.012 0.000 1.118 346 N CA -0.153 52.889 53.050 -0.013 0.000 0.973 346 N CB 1.023 39.500 38.487 -0.016 0.000 1.565 346 N HN 0.049 nan 8.380 nan 0.000 0.542 347 E N 1.584 121.778 120.200 -0.009 0.000 2.085 347 E HA -0.151 4.199 4.350 0.001 0.000 0.194 347 E C 0.516 177.112 176.600 -0.007 0.000 0.994 347 E CA 1.437 57.832 56.400 -0.008 0.000 0.801 347 E CB 0.240 29.936 29.700 -0.006 0.000 0.743 347 E HN 0.636 nan 8.360 nan 0.000 0.453 348 D N 0.195 120.590 120.400 -0.008 0.000 2.144 348 D HA -0.139 4.502 4.640 0.001 0.000 0.200 348 D C 2.002 178.295 176.300 -0.011 0.000 0.978 348 D CA 0.837 54.833 54.000 -0.008 0.000 0.833 348 D CB -0.142 40.653 40.800 -0.007 0.000 0.961 348 D HN 0.117 nan 8.370 nan 0.000 0.470 349 M N 1.499 121.089 119.600 -0.017 0.000 2.099 349 M HA -0.095 4.385 4.480 0.001 0.000 0.262 349 M C 1.808 178.095 176.300 -0.022 0.000 1.067 349 M CA 1.559 56.844 55.300 -0.025 0.000 1.124 349 M CB -0.117 32.464 32.600 -0.031 0.000 1.353 349 M HN -0.251 nan 8.290 nan 0.000 0.410 350 K N -0.874 119.516 120.400 -0.016 0.000 2.074 350 K HA -0.149 4.171 4.320 0.001 0.000 0.209 350 K C 1.802 178.401 176.600 -0.002 0.000 1.048 350 K CA 1.778 58.059 56.287 -0.011 0.000 0.926 350 K CB -0.627 31.867 32.500 -0.009 0.000 0.713 350 K HN 0.251 nan 8.250 nan 0.000 0.444 351 V N 1.625 121.538 119.914 -0.001 0.000 2.255 351 V HA -0.284 3.837 4.120 0.001 0.000 0.247 351 V C 2.400 178.503 176.094 0.015 0.000 1.051 351 V CA 1.714 64.017 62.300 0.006 0.000 1.018 351 V CB -0.487 31.338 31.823 0.003 0.000 0.641 351 V HN 0.355 nan 8.190 nan 0.000 0.445 352 Q N -0.441 119.365 119.800 0.010 0.000 2.124 352 Q HA -0.118 4.222 4.340 0.001 0.000 0.202 352 Q C 2.262 178.289 176.000 0.046 0.000 0.977 352 Q CA 1.549 57.365 55.803 0.021 0.000 0.850 352 Q CB -0.500 28.235 28.738 -0.006 0.000 0.901 352 Q HN 0.571 nan 8.270 nan 0.000 0.429 353 L N -0.138 121.097 121.223 0.020 0.000 2.056 353 L HA -0.185 4.155 4.340 0.001 0.000 0.207 353 L C 2.828 179.750 176.870 0.088 0.000 1.078 353 L CA 1.154 56.019 54.840 0.041 0.000 0.749 353 L CB -0.612 41.443 42.059 -0.008 0.000 0.901 353 L HN 0.342 nan 8.230 nan 0.000 0.433 354 C N -0.616 118.713 119.300 0.048 0.000 2.429 354 C HA -0.123 4.337 4.460 0.001 0.000 0.277 354 C C 2.774 177.792 174.990 0.047 0.000 1.262 354 C CA 0.684 59.726 59.018 0.039 0.000 1.733 354 C CB -0.553 27.197 27.740 0.016 0.000 2.010 354 C HN 0.345 nan 8.230 nan 0.000 0.483 355 V N 0.481 120.429 119.914 0.057 0.000 2.287 355 V HA -0.197 3.924 4.120 0.001 0.000 0.248 355 V C 2.221 178.361 176.094 0.077 0.000 1.053 355 V CA 2.702 65.036 62.300 0.056 0.000 1.027 355 V CB -1.029 30.829 31.823 0.058 0.000 0.646 355 V HN 0.691 nan 8.190 nan 0.000 0.447 356 F N 1.148 121.084 119.950 -0.022 0.000 2.113 356 F HA -0.167 4.360 4.527 0.001 0.000 0.297 356 F C 2.233 178.021 175.800 -0.019 0.000 1.103 356 F CA 2.072 60.057 58.000 -0.025 0.000 1.248 356 F CB -0.318 38.658 39.000 -0.041 0.000 0.999 356 F HN 0.227 nan 8.300 nan 0.000 0.475 357 D N 0.449 120.900 120.400 0.085 0.000 2.078 357 D HA -0.185 4.456 4.640 0.001 0.000 0.193 357 D C 2.139 178.397 176.300 -0.071 0.000 0.990 357 D CA 1.735 55.731 54.000 -0.007 0.000 0.827 357 D CB -0.712 40.120 40.800 0.054 0.000 0.975 357 D HN 0.434 nan 8.370 nan 0.000 0.451 358 E N 0.190 120.367 120.200 -0.038 0.000 2.147 358 E HA -0.273 4.077 4.350 0.001 0.000 0.199 358 E C 2.035 178.596 176.600 -0.066 0.000 1.005 358 E CA 1.198 57.571 56.400 -0.045 0.000 0.810 358 E CB -0.039 29.642 29.700 -0.032 0.000 0.736 358 E HN 0.121 nan 8.360 nan 0.000 0.460 359 Q N 0.160 119.898 119.800 -0.103 0.000 2.119 359 Q HA -0.082 4.258 4.340 0.001 0.000 0.201 359 Q C 2.039 177.966 176.000 -0.121 0.000 0.972 359 Q CA 1.745 57.481 55.803 -0.112 0.000 0.847 359 Q CB -0.568 28.087 28.738 -0.138 0.000 0.903 359 Q HN 0.277 nan 8.270 nan 0.000 0.433 360 G N 0.526 109.202 108.800 -0.207 0.000 2.480 360 G HA2 -0.307 3.653 3.960 0.001 0.000 0.216 360 G HA3 -0.307 3.653 3.960 0.001 0.000 0.216 360 G C 1.040 175.946 174.900 0.010 0.000 1.200 360 G CA 1.054 46.073 45.100 -0.135 0.000 0.782 360 G HN 0.410 nan 8.290 nan 0.000 0.554 361 D N 0.771 121.166 120.400 -0.007 0.000 2.127 361 D HA -0.139 4.501 4.640 0.001 0.000 0.190 361 D C 2.283 178.669 176.300 0.144 0.000 1.000 361 D CA 1.456 55.492 54.000 0.059 0.000 0.839 361 D CB -0.563 40.238 40.800 0.001 0.000 0.955 361 D HN 0.470 nan 8.370 nan 0.000 0.446 362 E N 0.166 120.398 120.200 0.053 0.000 2.130 362 E HA -0.173 4.178 4.350 0.001 0.000 0.196 362 E C 1.644 178.345 176.600 0.168 0.000 0.998 362 E CA 1.208 57.640 56.400 0.053 0.000 0.806 362 E CB 0.096 29.783 29.700 -0.021 0.000 0.738 362 E HN 0.251 nan 8.360 nan 0.000 0.459 363 D N -0.171 120.310 120.400 0.136 0.000 2.084 363 D HA -0.153 4.487 4.640 0.001 0.000 0.196 363 D C 1.626 178.040 176.300 0.190 0.000 0.985 363 D CA 0.657 54.740 54.000 0.138 0.000 0.826 363 D CB -0.496 40.354 40.800 0.085 0.000 0.978 363 D HN 0.099 nan 8.370 nan 0.000 0.456 364 F N 0.959 120.956 119.950 0.079 0.000 2.063 364 F HA -0.309 4.218 4.527 0.000 0.000 0.298 364 F C 2.206 178.074 175.800 0.113 0.000 1.109 364 F CA 1.559 59.608 58.000 0.082 0.000 1.212 364 F CB -0.562 38.480 39.000 0.071 0.000 0.973 364 F HN -0.029 nan 8.300 nan 0.000 0.480 365 F N 1.082 121.152 119.950 0.200 0.000 2.161 365 F HA -0.255 4.273 4.527 0.000 0.000 0.300 365 F C 2.039 177.817 175.800 -0.036 0.000 1.089 365 F CA 2.045 60.089 58.000 0.073 0.000 1.282 365 F CB -0.521 38.549 39.000 0.116 0.000 1.010 365 F HN -0.041 nan 8.300 nan 0.000 0.485 366 D N 0.334 120.879 120.400 0.242 0.000 2.183 366 D HA -0.123 4.517 4.640 0.001 0.000 0.203 366 D C 2.064 178.327 176.300 -0.062 0.000 0.969 366 D CA 0.992 55.063 54.000 0.118 0.000 0.842 366 D CB -0.270 40.620 40.800 0.149 0.000 0.957 366 D HN 0.355 nan 8.370 nan 0.000 0.484 367 L N 0.711 121.868 121.223 -0.110 0.000 2.179 367 L HA -0.005 4.335 4.340 0.001 0.000 0.208 367 L C 1.888 178.609 176.870 -0.248 0.000 1.096 367 L CA 1.425 56.172 54.840 -0.155 0.000 0.779 367 L CB -0.071 41.901 42.059 -0.145 0.000 0.922 367 L HN -0.200 nan 8.230 nan 0.000 0.443 368 K N -0.578 119.592 120.400 -0.384 0.000 2.103 368 K HA -0.136 4.184 4.320 0.001 0.000 0.207 368 K C 1.959 178.380 176.600 -0.299 0.000 1.048 368 K CA 1.329 57.386 56.287 -0.383 0.000 0.930 368 K CB -0.647 31.576 32.500 -0.461 0.000 0.716 368 K HN 0.540 nan 8.250 nan 0.000 0.444 369 G N 0.789 109.400 108.800 -0.316 0.000 2.408 369 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 369 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 369 G C 1.335 176.151 174.900 -0.140 0.000 1.150 369 G CA 0.363 45.324 45.100 -0.232 0.000 0.776 369 G HN 0.193 nan 8.290 nan 0.000 0.542 370 R N -0.626 119.803 120.500 -0.119 0.000 2.127 370 R HA -0.041 4.300 4.340 0.001 0.000 0.238 370 R C 2.416 178.666 176.300 -0.083 0.000 1.134 370 R CA 1.094 57.145 56.100 -0.081 0.000 0.975 370 R CB -0.446 29.814 30.300 -0.067 0.000 0.865 370 R HN 0.408 nan 8.270 nan 0.000 0.447 371 L N 1.263 122.422 121.223 -0.107 0.000 2.072 371 L HA -0.093 4.247 4.340 0.001 0.000 0.205 371 L C 1.389 178.209 176.870 -0.084 0.000 1.079 371 L CA 1.849 56.634 54.840 -0.092 0.000 0.752 371 L CB -0.387 41.609 42.059 -0.106 0.000 0.906 371 L HN -0.021 nan 8.230 nan 0.000 0.436 372 D N 0.057 120.397 120.400 -0.101 0.000 2.133 372 D HA -0.198 4.442 4.640 0.001 0.000 0.195 372 D C 1.709 177.970 176.300 -0.066 0.000 0.997 372 D CA 1.520 55.468 54.000 -0.085 0.000 0.840 372 D CB -0.212 40.527 40.800 -0.102 0.000 0.947 372 D HN 0.419 nan 8.370 nan 0.000 0.452 373 D N 0.454 120.816 120.400 -0.063 0.000 2.092 373 D HA -0.114 4.527 4.640 0.001 0.000 0.193 373 D C 2.351 178.624 176.300 -0.045 0.000 0.994 373 D CA 0.426 54.397 54.000 -0.048 0.000 0.828 373 D CB -0.480 40.294 40.800 -0.042 0.000 0.963 373 D HN 0.267 nan 8.370 nan 0.000 0.450 374 I N 0.711 121.251 120.570 -0.049 0.000 2.194 374 I HA -0.291 3.880 4.170 0.001 0.000 0.246 374 I C 2.427 178.514 176.117 -0.049 0.000 1.093 374 I CA 1.235 62.508 61.300 -0.046 0.000 1.355 374 I CB -0.145 37.828 38.000 -0.046 0.000 1.046 374 I HN -0.056 nan 8.210 nan 0.000 0.413 375 R N -0.397 120.072 120.500 -0.052 0.000 2.152 375 R HA -0.170 4.170 4.340 0.001 0.000 0.232 375 R C 2.129 178.399 176.300 -0.050 0.000 1.117 375 R CA 1.253 57.321 56.100 -0.054 0.000 0.981 375 R CB -0.253 30.016 30.300 -0.052 0.000 0.870 375 R HN 0.276 nan 8.270 nan 0.000 0.451 376 M N 0.298 119.872 119.600 -0.044 0.000 2.334 376 M HA -0.032 4.448 4.480 0.001 0.000 0.266 376 M C 1.306 177.586 176.300 -0.034 0.000 1.082 376 M CA 1.643 56.922 55.300 -0.037 0.000 1.141 376 M CB 0.449 33.029 32.600 -0.032 0.000 1.380 376 M HN -0.095 nan 8.290 nan 0.000 0.440 377 E N -0.804 119.375 120.200 -0.035 0.000 2.290 377 E HA 0.172 4.522 4.350 0.001 0.000 0.199 377 E C 0.185 176.765 176.600 -0.033 0.000 0.912 377 E CA 0.453 56.835 56.400 -0.030 0.000 0.924 377 E CB 0.205 29.890 29.700 -0.026 0.000 0.901 377 E HN 0.383 nan 8.360 nan 0.000 0.487 378 M N 2.961 122.536 119.600 -0.042 0.000 3.266 378 M HA 0.119 4.599 4.480 0.001 0.000 0.260 378 M C -0.017 176.234 176.300 -0.082 0.000 1.319 378 M CA 0.107 55.378 55.300 -0.049 0.000 1.412 378 M CB -0.121 32.452 32.600 -0.044 0.000 1.113 378 M HN -0.085 nan 8.290 nan 0.000 0.588 379 D N -0.822 119.529 120.400 -0.082 0.000 2.339 379 D HA 0.011 4.651 4.640 0.001 0.000 0.217 379 D C -0.067 176.133 176.300 -0.168 0.000 1.050 379 D CA 0.125 54.053 54.000 -0.121 0.000 0.856 379 D CB 0.644 41.396 40.800 -0.079 0.000 0.922 379 D HN 0.354 nan 8.370 nan 0.000 0.518 380 D N -0.291 120.037 120.400 -0.119 0.000 2.303 380 D HA 0.063 4.704 4.640 0.001 0.000 0.236 380 D C 0.446 176.729 176.300 -0.029 0.000 1.068 380 D CA -0.685 53.276 54.000 -0.065 0.000 0.830 380 D CB 0.835 41.639 40.800 0.007 0.000 1.109 380 D HN -0.233 nan 8.370 nan 0.000 0.496 381 F N 2.686 122.667 119.950 0.052 0.000 2.065 381 F HA -0.101 4.426 4.527 0.000 0.000 0.298 381 F C 2.590 178.461 175.800 0.119 0.000 1.112 381 F CA 1.859 59.904 58.000 0.074 0.000 1.212 381 F CB -0.692 38.329 39.000 0.035 0.000 0.975 381 F HN 0.586 nan 8.300 nan 0.000 0.476 382 G N -1.061 107.913 108.800 0.291 0.000 2.476 382 G HA2 -0.313 3.647 3.960 0.001 0.000 0.218 382 G HA3 -0.313 3.647 3.960 0.001 0.000 0.218 382 G C 1.571 176.605 174.900 0.223 0.000 1.164 382 G CA 1.078 46.323 45.100 0.242 0.000 0.768 382 G HN 0.413 nan 8.290 nan 0.000 0.560 383 E N -0.294 119.994 120.200 0.147 0.000 2.047 383 E HA -0.094 4.257 4.350 0.001 0.000 0.191 383 E C 2.752 179.409 176.600 0.094 0.000 0.987 383 E CA 1.075 57.532 56.400 0.095 0.000 0.799 383 E CB -0.059 29.672 29.700 0.052 0.000 0.752 383 E HN 0.255 nan 8.360 nan 0.000 0.449 384 V N 0.956 120.934 119.914 0.106 0.000 2.295 384 V HA -0.248 3.872 4.120 0.001 0.000 0.246 384 V C 2.110 178.295 176.094 0.152 0.000 1.049 384 V CA 1.936 64.293 62.300 0.096 0.000 1.024 384 V CB -0.702 31.171 31.823 0.084 0.000 0.648 384 V HN 0.339 nan 8.190 nan 0.000 0.447 385 F N 1.083 121.108 119.950 0.125 0.000 2.065 385 F HA -0.292 4.236 4.527 0.001 0.000 0.298 385 F C 2.588 178.456 175.800 0.113 0.000 1.112 385 F CA 2.444 60.545 58.000 0.168 0.000 1.212 385 F CB -0.566 38.554 39.000 0.199 0.000 0.975 385 F HN 0.125 nan 8.300 nan 0.000 0.476 386 Q N 0.708 120.538 119.800 0.050 0.000 2.112 386 Q HA -0.202 4.138 4.340 0.001 0.000 0.206 386 Q C 2.152 178.080 176.000 -0.119 0.000 0.987 386 Q CA 2.455 58.220 55.803 -0.064 0.000 0.858 386 Q CB -0.631 28.131 28.738 0.039 0.000 0.905 386 Q HN 0.647 nan 8.270 nan 0.000 0.420 387 I N -0.413 120.113 120.570 -0.073 0.000 2.179 387 I HA -0.294 3.876 4.170 0.001 0.000 0.242 387 I C 2.096 178.119 176.117 -0.157 0.000 1.088 387 I CA 1.136 62.382 61.300 -0.089 0.000 1.357 387 I CB -0.307 37.659 38.000 -0.056 0.000 1.051 387 I HN 0.249 nan 8.210 nan 0.000 0.409 388 I N 0.300 120.741 120.570 -0.215 0.000 2.163 388 I HA -0.344 3.827 4.170 0.001 0.000 0.243 388 I C 2.558 178.428 176.117 -0.412 0.000 1.085 388 I CA 1.507 62.589 61.300 -0.362 0.000 1.347 388 I CB -0.330 37.351 38.000 -0.533 0.000 1.044 388 I HN 0.258 nan 8.210 nan 0.000 0.408 389 L N 0.646 121.628 121.223 -0.402 0.000 1.989 389 L HA -0.282 4.058 4.340 0.001 0.000 0.211 389 L C 2.420 179.182 176.870 -0.179 0.000 1.071 389 L CA 1.673 56.334 54.840 -0.298 0.000 0.749 389 L CB -0.618 41.234 42.059 -0.345 0.000 0.890 389 L HN 0.385 nan 8.230 nan 0.000 0.431 390 N N -0.755 117.856 118.700 -0.149 0.000 2.120 390 N HA -0.156 4.584 4.740 0.001 0.000 0.188 390 N C 1.705 177.155 175.510 -0.099 0.000 1.024 390 N CA 1.896 54.887 53.050 -0.099 0.000 0.852 390 N CB -0.777 37.664 38.487 -0.076 0.000 1.003 390 N HN 0.325 nan 8.380 nan 0.000 0.424 391 T N 1.200 115.679 114.554 -0.124 0.000 2.607 391 T HA -0.114 4.237 4.350 0.001 0.000 0.267 391 T C 2.088 176.720 174.700 -0.114 0.000 1.049 391 T CA 2.038 64.068 62.100 -0.116 0.000 1.162 391 T CB -0.492 68.293 68.868 -0.137 0.000 0.863 391 T HN 0.287 nan 8.240 nan 0.000 0.424 392 V N -0.802 119.023 119.914 -0.148 0.000 3.235 392 V HA 0.288 4.408 4.120 0.001 0.000 0.259 392 V C 0.966 177.015 176.094 -0.075 0.000 1.133 392 V CA 0.101 62.331 62.300 -0.116 0.000 1.128 392 V CB -0.767 30.971 31.823 -0.142 0.000 0.757 392 V HN 0.230 nan 8.190 nan 0.000 0.469 393 K N 1.405 121.762 120.400 -0.070 0.000 2.489 393 K HA -0.040 4.281 4.320 0.001 0.000 0.278 393 K C 0.181 176.756 176.600 -0.041 0.000 1.000 393 K CA 0.964 57.224 56.287 -0.045 0.000 1.012 393 K CB -0.100 32.375 32.500 -0.042 0.000 0.903 393 K HN 0.525 nan 8.250 nan 0.000 0.485 394 D N 1.029 121.408 120.400 -0.034 0.000 2.800 394 D HA -0.166 4.475 4.640 0.001 0.000 0.232 394 D C -0.865 175.411 176.300 -0.040 0.000 1.137 394 D CA 1.336 55.316 54.000 -0.033 0.000 0.718 394 D CB -1.113 39.671 40.800 -0.027 0.000 1.084 394 D HN 0.471 nan 8.370 nan 0.000 0.432 395 S N -1.229 114.441 115.700 -0.051 0.000 2.564 395 S HA 0.397 4.867 4.470 0.001 0.000 0.274 395 S C 0.675 175.224 174.600 -0.085 0.000 1.124 395 S CA -0.831 57.333 58.200 -0.060 0.000 0.869 395 S CB 2.102 65.266 63.200 -0.061 0.000 1.105 395 S HN 0.023 nan 8.310 nan 0.000 0.472 396 K N 1.505 121.849 120.400 -0.093 0.000 2.585 396 K HA 0.001 4.321 4.320 0.001 0.000 0.194 396 K C 1.533 177.985 176.600 -0.247 0.000 1.037 396 K CA 1.011 57.211 56.287 -0.145 0.000 0.964 396 K CB -0.280 32.157 32.500 -0.105 0.000 0.787 396 K HN 0.615 nan 8.250 nan 0.000 0.488 397 A N 0.633 123.356 122.820 -0.162 0.000 2.195 397 A HA -0.051 4.270 4.320 0.001 0.000 0.210 397 A C 1.884 179.417 177.584 -0.085 0.000 1.165 397 A CA 0.297 52.257 52.037 -0.130 0.000 0.806 397 A CB -0.012 18.959 19.000 -0.047 0.000 0.847 397 A HN 0.310 nan 8.150 nan 0.000 0.482 398 E N 0.571 120.723 120.200 -0.080 0.000 2.031 398 E HA -0.150 4.201 4.350 0.001 0.000 0.193 398 E C -0.800 175.820 176.600 0.034 0.000 0.994 398 E CA 1.464 57.871 56.400 0.013 0.000 0.800 398 E CB -0.563 29.133 29.700 -0.007 0.000 0.752 398 E HN 0.392 nan 8.360 nan 0.000 0.447 399 P HA -0.173 nan 4.420 nan 0.000 0.216 399 P C 0.801 178.140 177.300 0.066 0.000 1.150 399 P CA 1.366 64.442 63.100 -0.041 0.000 0.837 399 P CB -0.073 31.549 31.700 -0.131 0.000 0.786 400 H N -2.330 116.772 119.070 0.054 0.000 2.357 400 H HA -0.054 4.502 4.556 0.001 0.000 0.301 400 H C 1.862 177.253 175.328 0.104 0.000 1.082 400 H CA 0.749 56.825 56.048 0.047 0.000 1.342 400 H CB -1.291 28.489 29.762 0.029 0.000 1.389 400 H HN 0.124 nan 8.280 nan 0.000 0.511 401 F N 1.291 121.308 119.950 0.111 0.000 2.134 401 F HA -0.144 4.383 4.527 0.000 0.000 0.299 401 F C 2.308 178.159 175.800 0.085 0.000 1.097 401 F CA 0.598 58.644 58.000 0.076 0.000 1.264 401 F CB -0.721 38.303 39.000 0.041 0.000 1.001 401 F HN 0.060 nan 8.300 nan 0.000 0.479 402 L N -0.114 121.093 121.223 -0.027 0.000 2.013 402 L HA -0.229 4.111 4.340 0.001 0.000 0.212 402 L C 2.706 179.551 176.870 -0.042 0.000 1.073 402 L CA 2.395 57.184 54.840 -0.085 0.000 0.753 402 L CB -1.399 40.662 42.059 0.004 0.000 0.890 402 L HN 0.286 nan 8.230 nan 0.000 0.432 403 S N -1.154 114.566 115.700 0.034 0.000 2.423 403 S HA -0.106 4.364 4.470 0.001 0.000 0.231 403 S C 2.018 176.633 174.600 0.026 0.000 1.014 403 S CA 1.153 59.394 58.200 0.070 0.000 0.965 403 S CB -0.429 62.816 63.200 0.075 0.000 0.785 403 S HN 0.468 nan 8.310 nan 0.000 0.495 404 I N 1.250 121.800 120.570 -0.034 0.000 2.142 404 I HA -0.200 3.971 4.170 0.001 0.000 0.240 404 I C 2.202 178.288 176.117 -0.051 0.000 1.078 404 I CA 1.274 62.541 61.300 -0.055 0.000 1.343 404 I CB -0.444 37.569 38.000 0.021 0.000 1.046 404 I HN 0.312 nan 8.210 nan 0.000 0.405 405 L N 0.009 121.147 121.223 -0.142 0.000 2.079 405 L HA -0.255 4.085 4.340 0.001 0.000 0.210 405 L C 2.640 179.475 176.870 -0.058 0.000 1.081 405 L CA 1.503 56.260 54.840 -0.138 0.000 0.752 405 L CB -0.717 41.191 42.059 -0.252 0.000 0.896 405 L HN 0.349 nan 8.230 nan 0.000 0.433 406 Q N -0.872 118.916 119.800 -0.019 0.000 2.084 406 Q HA -0.214 4.126 4.340 0.001 0.000 0.202 406 Q C 2.165 178.179 176.000 0.023 0.000 0.978 406 Q CA 1.518 57.325 55.803 0.006 0.000 0.844 406 Q CB -0.126 28.631 28.738 0.033 0.000 0.898 406 Q HN 0.513 nan 8.270 nan 0.000 0.426 407 H N 0.025 119.050 119.070 -0.075 0.000 2.457 407 H HA -0.037 4.519 4.556 0.000 0.000 0.294 407 H C 1.699 176.955 175.328 -0.120 0.000 1.064 407 H CA 0.982 56.979 56.048 -0.085 0.000 1.330 407 H CB 0.058 29.776 29.762 -0.074 0.000 1.395 407 H HN 0.135 nan 8.280 nan 0.000 0.541 408 L N -0.330 120.888 121.223 -0.008 0.000 2.217 408 L HA -0.104 4.236 4.340 0.001 0.000 0.211 408 L C 1.732 178.572 176.870 -0.051 0.000 1.107 408 L CA 0.538 55.317 54.840 -0.102 0.000 0.783 408 L CB -0.140 41.855 42.059 -0.107 0.000 0.919 408 L HN 0.308 nan 8.230 nan 0.000 0.442 409 L N -0.863 120.334 121.223 -0.042 0.000 2.376 409 L HA -0.155 4.186 4.340 0.001 0.000 0.219 409 L C 2.048 178.874 176.870 -0.072 0.000 1.133 409 L CA 0.367 55.182 54.840 -0.041 0.000 0.816 409 L CB -0.046 41.983 42.059 -0.049 0.000 0.933 409 L HN 0.263 nan 8.230 nan 0.000 0.449 410 L N -0.765 120.390 121.223 -0.113 0.000 2.558 410 L HA 0.072 4.412 4.340 0.001 0.000 0.225 410 L C 0.804 177.550 176.870 -0.207 0.000 1.128 410 L CA 0.444 55.193 54.840 -0.152 0.000 0.868 410 L CB 0.212 42.154 42.059 -0.195 0.000 1.006 410 L HN -0.161 nan 8.230 nan 0.000 0.454 411 V N 1.318 121.094 119.914 -0.231 0.000 2.493 411 V HA -0.079 4.042 4.120 0.001 0.000 0.292 411 V C 1.042 176.980 176.094 -0.259 0.000 1.016 411 V CA -0.049 62.004 62.300 -0.411 0.000 1.097 411 V CB 0.067 31.743 31.823 -0.245 0.000 0.947 411 V HN 0.341 nan 8.190 nan 0.000 0.479 412 R N 4.369 124.677 120.500 -0.319 0.000 2.504 412 R HA -0.148 4.192 4.340 0.001 0.000 0.302 412 R C 0.651 176.949 176.300 -0.003 0.000 0.893 412 R CA 0.269 56.321 56.100 -0.080 0.000 1.138 412 R CB -0.041 30.292 30.300 0.055 0.000 0.880 412 R HN 0.807 nan 8.270 nan 0.000 0.415 413 N N 3.341 122.044 118.700 0.005 0.000 2.895 413 N HA 0.010 4.750 4.740 0.001 0.000 0.277 413 N C -1.631 173.912 175.510 0.055 0.000 1.185 413 N CA -0.192 52.872 53.050 0.025 0.000 1.106 413 N CB 0.325 38.817 38.487 0.009 0.000 1.422 413 N HN 0.537 nan 8.380 nan 0.000 0.521 414 D N 0.859 121.309 120.400 0.083 0.000 2.780 414 D HA 0.104 4.744 4.640 0.001 0.000 0.242 414 D C 0.444 176.826 176.300 0.135 0.000 1.135 414 D CA -0.703 53.364 54.000 0.113 0.000 0.859 414 D CB 0.705 41.574 40.800 0.116 0.000 1.530 414 D HN 0.220 nan 8.370 nan 0.000 0.493 415 Y N 2.672 122.991 120.300 0.030 0.000 2.207 415 Y HA -0.145 4.406 4.550 0.000 0.000 0.287 415 Y C 1.410 177.328 175.900 0.031 0.000 1.156 415 Y CA 1.965 60.078 58.100 0.021 0.000 1.182 415 Y CB 0.357 38.823 38.460 0.011 0.000 0.979 415 Y HN 0.530 nan 8.280 nan 0.000 0.521 416 E N -0.597 119.682 120.200 0.131 0.000 2.140 416 E HA 0.065 4.416 4.350 0.001 0.000 0.191 416 E C 2.177 178.795 176.600 0.029 0.000 0.973 416 E CA 0.969 57.403 56.400 0.056 0.000 0.829 416 E CB -0.265 29.498 29.700 0.104 0.000 0.781 416 E HN 0.456 nan 8.360 nan 0.000 0.466 417 A N 0.676 123.546 122.820 0.084 0.000 1.975 417 A HA -0.035 4.285 4.320 0.001 0.000 0.215 417 A C 2.038 179.758 177.584 0.226 0.000 1.170 417 A CA 0.885 52.994 52.037 0.120 0.000 0.656 417 A CB -0.238 18.873 19.000 0.185 0.000 0.821 417 A HN 0.058 nan 8.150 nan 0.000 0.449 418 R N 0.196 120.809 120.500 0.189 0.000 2.083 418 R HA -0.111 4.229 4.340 0.001 0.000 0.237 418 R C -1.012 175.426 176.300 0.230 0.000 1.137 418 R CA 1.968 58.209 56.100 0.236 0.000 0.951 418 R CB -1.178 29.170 30.300 0.080 0.000 0.851 418 R HN 0.340 nan 8.270 nan 0.000 0.434 419 P HA -0.101 nan 4.420 nan 0.000 0.220 419 P C 0.749 178.119 177.300 0.116 0.000 1.148 419 P CA 1.286 64.404 63.100 0.029 0.000 0.803 419 P CB -0.037 31.615 31.700 -0.080 0.000 0.782 420 Q N -2.261 117.593 119.800 0.089 0.000 2.172 420 Q HA -0.151 4.190 4.340 0.001 0.000 0.200 420 Q C 1.818 177.843 176.000 0.041 0.000 0.964 420 Q CA 1.106 56.928 55.803 0.033 0.000 0.855 420 Q CB -0.448 28.263 28.738 -0.045 0.000 0.918 420 Q HN 0.317 nan 8.270 nan 0.000 0.444 421 Y N -0.593 119.768 120.300 0.102 0.000 2.109 421 Y HA -0.276 4.274 4.550 0.001 0.000 0.285 421 Y C 1.975 177.914 175.900 0.064 0.000 1.131 421 Y CA 1.515 59.658 58.100 0.072 0.000 1.121 421 Y CB -0.486 38.024 38.460 0.083 0.000 0.987 421 Y HN 0.103 nan 8.280 nan 0.000 0.495 422 Y N 0.255 120.669 120.300 0.190 0.000 2.081 422 Y HA -0.328 4.222 4.550 0.000 0.000 0.280 422 Y C 2.626 178.574 175.900 0.080 0.000 1.163 422 Y CA 2.100 60.268 58.100 0.114 0.000 1.135 422 Y CB -0.619 37.889 38.460 0.080 0.000 0.970 422 Y HN 0.011 nan 8.280 nan 0.000 0.498 423 K N 0.004 120.535 120.400 0.218 0.000 2.059 423 K HA -0.285 4.035 4.320 0.001 0.000 0.212 423 K C 2.082 178.727 176.600 0.076 0.000 1.050 423 K CA 2.018 58.375 56.287 0.116 0.000 0.927 423 K CB -0.598 31.945 32.500 0.072 0.000 0.714 423 K HN 0.263 nan 8.250 nan 0.000 0.447 424 L N 1.396 122.654 121.223 0.058 0.000 2.056 424 L HA -0.109 4.231 4.340 0.001 0.000 0.207 424 L C 2.019 178.911 176.870 0.036 0.000 1.078 424 L CA 1.461 56.317 54.840 0.027 0.000 0.749 424 L CB -0.298 41.755 42.059 -0.010 0.000 0.901 424 L HN 0.258 nan 8.230 nan 0.000 0.433 425 I N -0.346 120.250 120.570 0.043 0.000 2.194 425 I HA -0.288 3.882 4.170 0.001 0.000 0.246 425 I C 2.578 178.715 176.117 0.035 0.000 1.093 425 I CA 1.671 62.984 61.300 0.022 0.000 1.355 425 I CB -0.492 37.484 38.000 -0.039 0.000 1.046 425 I HN 0.462 nan 8.210 nan 0.000 0.413 426 E N 1.224 121.458 120.200 0.056 0.000 2.106 426 E HA -0.212 4.138 4.350 0.001 0.000 0.192 426 E C 1.879 178.509 176.600 0.050 0.000 0.984 426 E CA 1.234 57.674 56.400 0.066 0.000 0.806 426 E CB 0.082 29.837 29.700 0.091 0.000 0.750 426 E HN 0.570 nan 8.360 nan 0.000 0.458 427 E N -0.507 119.718 120.200 0.043 0.000 2.208 427 E HA -0.106 4.244 4.350 0.001 0.000 0.193 427 E C 2.279 178.898 176.600 0.031 0.000 0.988 427 E CA 0.779 57.199 56.400 0.033 0.000 0.828 427 E CB 0.010 29.726 29.700 0.026 0.000 0.763 427 E HN 0.307 nan 8.360 nan 0.000 0.478 428 C N 0.328 119.648 119.300 0.032 0.000 2.522 428 C HA -0.023 4.437 4.460 0.001 0.000 0.280 428 C C 2.735 177.750 174.990 0.042 0.000 1.303 428 C CA -0.018 59.019 59.018 0.033 0.000 1.709 428 C CB -0.538 27.220 27.740 0.030 0.000 2.071 428 C HN 0.230 nan 8.230 nan 0.000 0.492 429 V N 0.981 120.921 119.914 0.043 0.000 2.380 429 V HA -0.257 3.863 4.120 0.001 0.000 0.251 429 V C 2.680 178.805 176.094 0.052 0.000 1.063 429 V CA 2.551 64.882 62.300 0.052 0.000 1.055 429 V CB -0.914 30.941 31.823 0.055 0.000 0.657 429 V HN 0.680 nan 8.190 nan 0.000 0.455 430 S N -0.900 114.826 115.700 0.043 0.000 2.368 430 S HA -0.226 4.245 4.470 0.001 0.000 0.224 430 S C 2.021 176.647 174.600 0.044 0.000 1.029 430 S CA 1.353 59.575 58.200 0.036 0.000 0.988 430 S CB -0.228 62.988 63.200 0.027 0.000 0.838 430 S HN 0.625 nan 8.310 nan 0.000 0.462 431 Q N 0.491 120.316 119.800 0.041 0.000 2.226 431 Q HA 0.034 4.375 4.340 0.001 0.000 0.204 431 Q C 2.104 178.134 176.000 0.050 0.000 0.975 431 Q CA 1.057 56.876 55.803 0.027 0.000 0.866 431 Q CB -0.425 28.317 28.738 0.007 0.000 0.915 431 Q HN 0.634 nan 8.270 nan 0.000 0.440 432 I N -0.813 119.810 120.570 0.088 0.000 2.400 432 I HA -0.149 4.021 4.170 0.001 0.000 0.248 432 I C 2.083 178.302 176.117 0.170 0.000 1.109 432 I CA 0.467 61.856 61.300 0.148 0.000 1.425 432 I CB 0.096 38.172 38.000 0.127 0.000 1.094 432 I HN -0.068 nan 8.210 nan 0.000 0.425 433 V N 0.428 120.412 119.914 0.117 0.000 2.426 433 V HA -0.030 4.091 4.120 0.001 0.000 0.242 433 V C 1.348 177.494 176.094 0.086 0.000 1.036 433 V CA 0.767 63.127 62.300 0.100 0.000 1.044 433 V CB -0.045 31.816 31.823 0.062 0.000 0.688 433 V HN 0.241 nan 8.190 nan 0.000 0.462 434 L N 1.250 122.504 121.223 0.053 0.000 2.533 434 L HA 0.199 4.540 4.340 0.001 0.000 0.239 434 L C 0.424 177.381 176.870 0.146 0.000 1.376 434 L CA -0.145 54.698 54.840 0.006 0.000 1.240 434 L CB -0.715 41.291 42.059 -0.090 0.000 1.487 434 L HN 0.418 nan 8.230 nan 0.000 0.419 435 H N 1.477 120.614 119.070 0.111 0.000 2.707 435 H HA 0.141 4.697 4.556 0.001 0.000 0.359 435 H C 0.196 175.716 175.328 0.319 0.000 1.113 435 H CA 0.060 56.205 56.048 0.161 0.000 1.422 435 H CB 0.770 30.575 29.762 0.071 0.000 1.443 435 H HN 0.228 nan 8.280 nan 0.000 0.591 436 K N 2.271 122.751 120.400 0.134 0.000 2.295 436 K HA 0.021 4.342 4.320 0.001 0.000 0.270 436 K C 0.079 176.810 176.600 0.218 0.000 1.011 436 K CA 0.476 56.830 56.287 0.111 0.000 0.953 436 K CB 0.380 32.718 32.500 -0.269 0.000 0.956 436 K HN 0.929 nan 8.250 nan 0.000 0.477 437 N N 0.759 119.506 118.700 0.077 0.000 2.776 437 N HA -0.201 4.540 4.740 0.001 0.000 0.250 437 N C 0.152 175.734 175.510 0.119 0.000 1.112 437 N CA 0.009 53.101 53.050 0.070 0.000 0.733 437 N CB -1.167 37.351 38.487 0.051 0.000 1.097 437 N HN 0.965 nan 8.380 nan 0.000 0.558 438 G N 0.047 108.983 108.800 0.227 0.000 2.341 438 G HA2 -0.355 3.605 3.960 0.001 0.000 0.292 438 G HA3 -0.355 3.605 3.960 0.001 0.000 0.292 438 G C 0.220 175.162 174.900 0.071 0.000 1.021 438 G CA 1.088 46.273 45.100 0.142 0.000 0.905 438 G HN 0.905 nan 8.290 nan 0.000 0.508 439 T N -2.553 112.049 114.554 0.080 0.000 2.908 439 T HA 0.603 4.953 4.350 0.001 0.000 0.290 439 T C -0.307 174.283 174.700 -0.184 0.000 1.034 439 T CA -0.807 61.264 62.100 -0.047 0.000 1.010 439 T CB 2.424 71.247 68.868 -0.076 0.000 1.068 439 T HN -0.005 nan 8.240 nan 0.000 0.481 440 D N 2.613 122.873 120.400 -0.234 0.000 2.390 440 D HA 0.266 4.907 4.640 0.001 0.000 0.236 440 D C -2.131 173.726 176.300 -0.738 0.000 1.189 440 D CA -0.942 52.842 54.000 -0.361 0.000 0.887 440 D CB 0.254 40.862 40.800 -0.320 0.000 1.198 440 D HN 0.348 nan 8.370 nan 0.000 0.444 441 P HA 0.037 nan 4.420 nan 0.000 0.272 441 P C -0.325 176.478 177.300 -0.828 0.000 1.223 441 P CA -0.280 62.367 63.100 -0.756 0.000 0.784 441 P CB 0.410 31.937 31.700 -0.288 0.000 0.923 442 D N 1.635 121.761 120.400 -0.456 0.000 2.416 442 D HA 0.032 4.673 4.640 0.001 0.000 0.240 442 D C 0.251 176.427 176.300 -0.207 0.000 1.250 442 D CA -0.078 53.724 54.000 -0.330 0.000 0.967 442 D CB -0.604 40.096 40.800 -0.165 0.000 1.059 442 D HN 0.094 nan 8.370 nan 0.000 0.512 443 F N 1.930 121.855 119.950 -0.041 0.000 2.583 443 F HA -0.005 4.522 4.527 0.001 0.000 0.297 443 F C 2.149 177.931 175.800 -0.031 0.000 1.131 443 F CA 0.613 58.594 58.000 -0.031 0.000 1.467 443 F CB -0.236 38.749 39.000 -0.025 0.000 1.097 443 F HN 0.332 nan 8.300 nan 0.000 0.586 444 K N -0.282 120.175 120.400 0.095 0.000 2.352 444 K HA 0.080 4.400 4.320 0.001 0.000 0.194 444 K C 0.704 177.309 176.600 0.009 0.000 1.038 444 K CA 0.233 56.549 56.287 0.048 0.000 1.023 444 K CB 0.077 32.593 32.500 0.028 0.000 0.840 444 K HN 0.330 nan 8.250 nan 0.000 0.519 445 C N 1.293 120.592 119.300 -0.002 0.000 2.634 445 C HA 0.192 4.653 4.460 0.001 0.000 0.418 445 C C 1.440 176.402 174.990 -0.048 0.000 1.373 445 C CA -0.705 58.302 59.018 -0.018 0.000 1.756 445 C CB 0.083 27.818 27.740 -0.008 0.000 2.589 445 C HN 0.391 nan 8.230 nan 0.000 0.602 446 R N 1.002 121.431 120.500 -0.118 0.000 2.153 446 R HA 0.031 4.371 4.340 0.001 0.000 0.218 446 R C 0.273 176.303 176.300 -0.450 0.000 1.072 446 R CA 0.805 56.736 56.100 -0.281 0.000 0.990 446 R CB -0.122 29.960 30.300 -0.363 0.000 0.889 446 R HN 0.796 nan 8.270 nan 0.000 0.452 447 H N 0.482 119.558 119.070 0.011 0.000 2.645 447 H HA 0.134 4.691 4.556 0.001 0.000 0.257 447 H C -0.691 174.643 175.328 0.010 0.000 1.269 447 H CA -0.897 55.157 56.048 0.010 0.000 1.409 447 H CB 0.538 30.303 29.762 0.006 0.000 1.434 447 H HN -0.045 nan 8.280 nan 0.000 0.505 448 L N 3.270 124.547 121.223 0.089 0.000 2.540 448 L HA -0.036 4.305 4.340 0.001 0.000 0.276 448 L C 0.135 177.048 176.870 0.072 0.000 1.212 448 L CA 0.507 55.390 54.840 0.072 0.000 0.893 448 L CB 0.415 42.513 42.059 0.066 0.000 1.138 448 L HN 0.404 nan 8.230 nan 0.000 0.491 449 Q N 6.444 126.275 119.800 0.051 0.000 2.333 449 Q HA 0.473 4.813 4.340 0.001 0.000 0.265 449 Q C -0.988 175.025 176.000 0.021 0.000 0.989 449 Q CA -0.333 55.490 55.803 0.033 0.000 0.842 449 Q CB 2.141 30.891 28.738 0.019 0.000 1.262 449 Q HN 0.567 nan 8.270 nan 0.000 0.451 450 I N 1.721 122.301 120.570 0.018 0.000 2.404 450 I HA 0.252 4.422 4.170 0.001 0.000 0.293 450 I C -0.144 175.973 176.117 0.000 0.000 0.992 450 I CA -0.449 60.856 61.300 0.009 0.000 1.149 450 I CB 1.740 39.752 38.000 0.019 0.000 1.315 450 I HN 0.274 nan 8.210 nan 0.000 0.446 451 D N 7.091 127.485 120.400 -0.010 0.000 2.303 451 D HA 0.340 4.980 4.640 0.001 0.000 0.236 451 D C 0.535 176.831 176.300 -0.006 0.000 1.068 451 D CA -0.102 53.892 54.000 -0.010 0.000 0.830 451 D CB 2.199 42.989 40.800 -0.017 0.000 1.109 451 D HN 0.536 nan 8.370 nan 0.000 0.496 452 I N -0.775 119.795 120.570 -0.001 0.000 3.877 452 I HA 0.347 4.518 4.170 0.001 0.000 0.332 452 I C 0.161 176.280 176.117 0.003 0.000 1.525 452 I CA -0.368 60.934 61.300 0.004 0.000 1.146 452 I CB 0.324 38.328 38.000 0.008 0.000 1.137 452 I HN -0.009 nan 8.210 nan 0.000 0.424 453 E N 2.356 122.556 120.200 -0.000 0.000 2.343 453 E HA 0.328 4.678 4.350 0.001 0.000 0.269 453 E C -0.288 176.313 176.600 0.002 0.000 1.047 453 E CA -0.631 55.769 56.400 -0.000 0.000 0.874 453 E CB 0.998 30.696 29.700 -0.004 0.000 1.033 453 E HN 0.363 nan 8.360 nan 0.000 0.409 454 R N 2.963 123.466 120.500 0.005 0.000 2.570 454 R HA -0.006 4.335 4.340 0.001 0.000 0.277 454 R C 1.041 177.342 176.300 0.002 0.000 1.039 454 R CA -0.147 55.957 56.100 0.008 0.000 1.065 454 R CB 0.320 30.626 30.300 0.010 0.000 0.964 454 R HN 0.573 nan 8.270 nan 0.000 0.428 455 L N 2.038 123.261 121.223 -0.000 0.000 1.976 455 L HA -0.096 4.244 4.340 0.001 0.000 0.209 455 L C 0.601 177.468 176.870 -0.004 0.000 1.071 455 L CA 1.282 56.116 54.840 -0.009 0.000 0.746 455 L CB -0.023 42.024 42.059 -0.021 0.000 0.890 455 L HN 0.367 nan 8.230 nan 0.000 0.432 456 V N -1.561 118.356 119.914 0.004 0.000 2.864 456 V HA 0.318 4.438 4.120 0.001 0.000 0.314 456 V C -0.467 175.633 176.094 0.010 0.000 1.073 456 V CA -1.015 61.289 62.300 0.006 0.000 0.956 456 V CB 2.258 34.087 31.823 0.009 0.000 1.023 456 V HN 0.064 nan 8.190 nan 0.000 0.435 457 D N 0.000 120.405 120.400 0.009 0.000 6.856 457 D HA 0.000 4.640 4.640 0.001 0.000 0.175 457 D CA 0.000 54.006 54.000 0.010 0.000 0.868 457 D CB 0.000 40.804 40.800 0.007 0.000 0.688 457 D HN 0.000 nan 8.370 nan 0.000 0.683