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 2nxh_1_C DATA FIRST_RESID 3003 DATA SEQUENCE KFLVIAGPNA IESEELLLKV GEEIKRLSEK FKEVEFVFKS SFDKANRSSI DATA SEQUENCE HSFRGHGLEY GVKALRKVKE EFGLKITTDI HESWQAEPVA EVADIIQIPA DATA SEQUENCE FLCRQTDLLL AAAKTGRAVN VKKGQFLAPW DTKNVVEKLK FGGAKEIYLT DATA SEQUENCE ERGTTFGYNN LVVDFRSLPI MKQWAKVIYD ATHSVQLPGG LGDKSGGMRE DATA SEQUENCE FIFPLIRAAV AVGCDGVFME THPEPEKALS DAPTALPLSQ LEGIIEAILE DATA SEQUENCE IREVASKYYE TI 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 3003 K HA 0.000 nan 4.320 nan 0.000 0.191 3003 K C 0.000 176.691 176.600 0.152 0.000 0.988 3003 K CA 0.000 56.363 56.287 0.127 0.000 0.838 3003 K CB 0.000 32.556 32.500 0.094 0.000 1.064 3004 F N 3.864 123.823 119.950 0.015 0.000 2.578 3004 F HA 0.235 4.764 4.527 0.003 0.000 0.376 3004 F C -0.093 175.670 175.800 -0.060 0.000 1.085 3004 F CA -0.183 57.812 58.000 -0.008 0.000 1.260 3004 F CB 0.435 39.419 39.000 -0.027 0.000 1.095 3004 F HN 0.468 nan 8.300 nan 0.000 0.573 3005 L N 7.243 128.116 121.223 -0.585 0.000 2.275 3005 L HA 0.498 4.839 4.340 0.002 0.000 0.288 3005 L C -1.165 175.332 176.870 -0.623 0.000 1.046 3005 L CA -0.352 54.212 54.840 -0.461 0.000 0.805 3005 L CB 1.285 43.169 42.059 -0.291 0.000 1.193 3005 L HN 0.363 nan 8.230 nan 0.000 0.426 3006 V N 7.191 126.822 119.914 -0.472 0.000 2.376 3006 V HA 0.403 4.524 4.120 0.002 0.000 0.287 3006 V C -0.038 175.891 176.094 -0.275 0.000 1.015 3006 V CA -0.390 61.665 62.300 -0.409 0.000 0.834 3006 V CB 1.421 32.889 31.823 -0.591 0.000 1.001 3006 V HN 0.564 nan 8.190 nan 0.000 0.428 3007 I N 5.049 125.474 120.570 -0.242 0.000 2.307 3007 I HA 0.704 4.875 4.170 0.002 0.000 0.287 3007 I C 0.467 176.336 176.117 -0.413 0.000 1.054 3007 I CA 0.045 61.176 61.300 -0.280 0.000 1.218 3007 I CB 1.091 38.928 38.000 -0.271 0.000 1.398 3007 I HN 0.674 nan 8.210 nan 0.000 0.475 3008 A N 4.717 127.349 122.820 -0.313 0.000 2.435 3008 A HA 1.046 5.367 4.320 0.002 0.000 0.296 3008 A C -0.119 177.171 177.584 -0.489 0.000 1.147 3008 A CA -0.372 51.454 52.037 -0.350 0.000 0.775 3008 A CB 1.933 20.857 19.000 -0.128 0.000 1.340 3008 A HN 0.827 nan 8.150 nan 0.000 0.427 3009 G N -0.734 107.782 108.800 -0.474 0.000 2.368 3009 G HA2 0.426 4.387 3.960 0.002 0.000 0.302 3009 G HA3 0.426 4.387 3.960 0.002 0.000 0.302 3009 G C -3.529 171.149 174.900 -0.369 0.000 1.329 3009 G CA -0.252 44.470 45.100 -0.629 0.000 0.935 3009 G HN 0.721 nan 8.290 nan 0.000 0.590 3010 P HA 0.154 nan 4.420 nan 0.000 0.275 3010 P C 0.603 177.877 177.300 -0.043 0.000 1.228 3010 P CA -0.062 62.984 63.100 -0.089 0.000 0.786 3010 P CB 1.462 33.144 31.700 -0.030 0.000 0.927 3011 N N 2.107 120.830 118.700 0.039 0.000 2.018 3011 N HA -0.145 4.597 4.740 0.002 0.000 0.196 3011 N C 0.408 175.982 175.510 0.108 0.000 1.043 3011 N CA 1.796 54.895 53.050 0.080 0.000 0.856 3011 N CB -0.212 38.335 38.487 0.100 0.000 1.042 3011 N HN 0.605 nan 8.380 nan 0.000 0.423 3012 A N -0.832 122.082 122.820 0.155 0.000 2.430 3012 A HA 0.564 4.886 4.320 0.002 0.000 0.300 3012 A C -0.666 177.071 177.584 0.256 0.000 1.124 3012 A CA -0.710 51.454 52.037 0.211 0.000 0.766 3012 A CB 0.951 20.138 19.000 0.311 0.000 1.328 3012 A HN 0.232 nan 8.150 nan 0.000 0.424 3013 I N 2.139 122.890 120.570 0.302 0.000 2.352 3013 I HA 0.021 4.193 4.170 0.002 0.000 0.303 3013 I C 0.918 177.295 176.117 0.433 0.000 1.194 3013 I CA 0.289 61.810 61.300 0.368 0.000 1.518 3013 I CB -0.359 37.905 38.000 0.439 0.000 1.489 3013 I HN 0.825 nan 8.210 nan 0.000 0.702 3014 E N 2.879 123.271 120.200 0.320 0.000 2.072 3014 E HA -0.063 4.289 4.350 0.002 0.000 0.190 3014 E C 0.555 177.366 176.600 0.351 0.000 0.982 3014 E CA 0.754 57.278 56.400 0.207 0.000 0.803 3014 E CB 0.163 29.848 29.700 -0.025 0.000 0.755 3014 E HN 0.684 nan 8.360 nan 0.000 0.453 3015 S N -1.113 114.776 115.700 0.315 0.000 2.552 3015 S HA 0.141 4.612 4.470 0.002 0.000 0.272 3015 S C 0.280 175.039 174.600 0.265 0.000 1.150 3015 S CA -0.878 57.508 58.200 0.310 0.000 0.849 3015 S CB 1.997 65.304 63.200 0.178 0.000 1.113 3015 S HN 0.118 nan 8.310 nan 0.000 0.458 3016 E N 0.959 121.309 120.200 0.249 0.000 2.085 3016 E HA -0.255 4.097 4.350 0.002 0.000 0.194 3016 E C 1.564 178.228 176.600 0.106 0.000 0.994 3016 E CA 1.708 58.191 56.400 0.139 0.000 0.801 3016 E CB -0.192 29.555 29.700 0.078 0.000 0.743 3016 E HN 0.809 nan 8.360 nan 0.000 0.453 3017 E N -0.039 120.217 120.200 0.095 0.000 2.209 3017 E HA -0.218 4.133 4.350 0.002 0.000 0.196 3017 E C 2.093 178.726 176.600 0.054 0.000 0.993 3017 E CA 0.814 57.253 56.400 0.066 0.000 0.819 3017 E CB -0.027 29.705 29.700 0.054 0.000 0.745 3017 E HN 0.240 nan 8.360 nan 0.000 0.477 3018 L N 0.287 121.548 121.223 0.063 0.000 1.988 3018 L HA -0.131 4.211 4.340 0.002 0.000 0.207 3018 L C 2.033 178.946 176.870 0.072 0.000 1.071 3018 L CA 1.482 56.333 54.840 0.018 0.000 0.744 3018 L CB -0.608 41.459 42.059 0.014 0.000 0.893 3018 L HN 0.172 nan 8.230 nan 0.000 0.433 3019 L N -0.689 120.625 121.223 0.152 0.000 2.187 3019 L HA -0.222 4.119 4.340 0.002 0.000 0.213 3019 L C 2.348 179.269 176.870 0.086 0.000 1.100 3019 L CA 1.550 56.530 54.840 0.233 0.000 0.765 3019 L CB -0.851 41.330 42.059 0.205 0.000 0.904 3019 L HN 0.273 nan 8.230 nan 0.000 0.437 3020 L N -1.169 120.107 121.223 0.089 0.000 2.068 3020 L HA -0.159 4.182 4.340 0.002 0.000 0.204 3020 L C 2.556 179.443 176.870 0.029 0.000 1.076 3020 L CA 1.022 55.945 54.840 0.138 0.000 0.753 3020 L CB -0.490 41.663 42.059 0.157 0.000 0.910 3020 L HN 0.198 nan 8.230 nan 0.000 0.439 3021 K N 0.092 120.501 120.400 0.014 0.000 2.147 3021 K HA -0.129 4.192 4.320 0.002 0.000 0.205 3021 K C 1.903 178.461 176.600 -0.071 0.000 1.049 3021 K CA 1.139 57.410 56.287 -0.026 0.000 0.936 3021 K CB 0.172 32.657 32.500 -0.025 0.000 0.722 3021 K HN 0.085 nan 8.250 nan 0.000 0.446 3022 V N 0.043 119.938 119.914 -0.032 0.000 2.379 3022 V HA -0.065 4.056 4.120 0.002 0.000 0.243 3022 V C 2.357 178.442 176.094 -0.014 0.000 1.035 3022 V CA 1.901 64.207 62.300 0.009 0.000 1.035 3022 V CB -0.635 31.245 31.823 0.094 0.000 0.673 3022 V HN 0.534 nan 8.190 nan 0.000 0.457 3023 G N -0.466 108.284 108.800 -0.083 0.000 2.462 3023 G HA2 -0.297 3.665 3.960 0.002 0.000 0.220 3023 G HA3 -0.297 3.665 3.960 0.002 0.000 0.220 3023 G C 1.496 175.733 174.900 -1.105 0.000 1.121 3023 G CA 1.062 45.825 45.100 -0.561 0.000 0.758 3023 G HN 0.600 nan 8.290 nan 0.000 0.559 3024 E N 0.096 119.704 120.200 -0.986 0.000 2.072 3024 E HA -0.114 4.238 4.350 0.002 0.000 0.190 3024 E C 2.260 178.642 176.600 -0.364 0.000 0.982 3024 E CA 1.174 57.121 56.400 -0.754 0.000 0.803 3024 E CB -0.075 29.465 29.700 -0.267 0.000 0.755 3024 E HN 0.402 nan 8.360 nan 0.000 0.453 3025 E N 0.898 120.950 120.200 -0.246 0.000 2.072 3025 E HA -0.124 4.227 4.350 0.002 0.000 0.190 3025 E C 1.925 178.418 176.600 -0.179 0.000 0.982 3025 E CA 1.218 57.527 56.400 -0.151 0.000 0.803 3025 E CB -0.271 29.375 29.700 -0.089 0.000 0.755 3025 E HN 0.390 nan 8.360 nan 0.000 0.453 3026 I N 0.363 120.820 120.570 -0.189 0.000 2.361 3026 I HA -0.241 3.930 4.170 0.002 0.000 0.251 3026 I C 2.244 178.143 176.117 -0.363 0.000 1.133 3026 I CA 1.151 62.321 61.300 -0.217 0.000 1.413 3026 I CB -0.279 37.707 38.000 -0.023 0.000 1.073 3026 I HN 0.089 nan 8.210 nan 0.000 0.424 3027 K N 1.578 121.788 120.400 -0.317 0.000 2.025 3027 K HA -0.174 4.147 4.320 0.002 0.000 0.207 3027 K C 2.227 178.700 176.600 -0.212 0.000 1.049 3027 K CA 1.462 57.606 56.287 -0.238 0.000 0.933 3027 K CB -0.330 32.067 32.500 -0.171 0.000 0.714 3027 K HN 0.059 nan 8.250 nan 0.000 0.438 3028 R N 0.179 120.568 120.500 -0.186 0.000 2.091 3028 R HA -0.097 4.244 4.340 0.002 0.000 0.238 3028 R C 2.221 178.414 176.300 -0.178 0.000 1.136 3028 R CA 1.739 57.755 56.100 -0.142 0.000 0.959 3028 R CB -0.369 29.867 30.300 -0.106 0.000 0.856 3028 R HN 0.245 nan 8.270 nan 0.000 0.437 3029 L N 0.577 121.666 121.223 -0.223 0.000 2.046 3029 L HA -0.162 4.179 4.340 0.002 0.000 0.208 3029 L C 2.684 179.367 176.870 -0.312 0.000 1.077 3029 L CA 1.612 56.349 54.840 -0.172 0.000 0.747 3029 L CB -0.581 41.406 42.059 -0.121 0.000 0.896 3029 L HN 0.368 nan 8.230 nan 0.000 0.432 3030 S N -0.808 114.452 115.700 -0.733 0.000 2.419 3030 S HA -0.176 4.295 4.470 0.002 0.000 0.235 3030 S C 1.750 176.302 174.600 -0.080 0.000 1.019 3030 S CA 1.027 58.913 58.200 -0.525 0.000 0.982 3030 S CB -0.281 62.671 63.200 -0.413 0.000 0.789 3030 S HN 0.402 nan 8.310 nan 0.000 0.490 3031 E N 1.514 121.640 120.200 -0.123 0.000 2.112 3031 E HA 0.016 4.368 4.350 0.002 0.000 0.190 3031 E C 1.982 178.521 176.600 -0.101 0.000 0.979 3031 E CA 0.811 57.168 56.400 -0.072 0.000 0.814 3031 E CB -0.266 29.387 29.700 -0.078 0.000 0.762 3031 E HN 0.719 nan 8.360 nan 0.000 0.460 3032 K N -0.147 120.130 120.400 -0.206 0.000 2.116 3032 K HA -0.019 4.302 4.320 0.002 0.000 0.203 3032 K C 0.027 176.330 176.600 -0.496 0.000 1.052 3032 K CA 0.545 56.578 56.287 -0.424 0.000 0.952 3032 K CB 0.162 32.248 32.500 -0.691 0.000 0.729 3032 K HN -0.059 nan 8.250 nan 0.000 0.446 3033 F N 1.363 121.390 119.950 0.129 0.000 2.319 3033 F HA 0.317 4.846 4.527 0.002 0.000 0.356 3033 F C 0.609 176.545 175.800 0.227 0.000 1.100 3033 F CA -0.776 57.342 58.000 0.197 0.000 1.220 3033 F CB 1.324 40.505 39.000 0.301 0.000 1.506 3033 F HN -0.203 nan 8.300 nan 0.000 0.512 3034 K N 0.947 121.494 120.400 0.244 0.000 2.283 3034 K HA -0.132 4.190 4.320 0.002 0.000 0.202 3034 K C 1.861 178.581 176.600 0.200 0.000 1.048 3034 K CA 1.032 57.436 56.287 0.196 0.000 0.948 3034 K CB 0.101 32.668 32.500 0.111 0.000 0.742 3034 K HN 0.524 nan 8.250 nan 0.000 0.458 3035 E N 0.751 121.077 120.200 0.210 0.000 2.502 3035 E HA -0.033 4.318 4.350 0.002 0.000 0.194 3035 E C 0.098 176.801 176.600 0.172 0.000 1.062 3035 E CA 0.326 56.825 56.400 0.166 0.000 0.867 3035 E CB 0.086 29.870 29.700 0.141 0.000 0.888 3035 E HN -0.072 nan 8.360 nan 0.000 0.510 3036 V N 1.621 121.664 119.914 0.214 0.000 2.547 3036 V HA 0.213 4.335 4.120 0.002 0.000 0.299 3036 V C -0.020 176.129 176.094 0.091 0.000 1.040 3036 V CA -0.774 61.585 62.300 0.098 0.000 0.913 3036 V CB 1.711 33.495 31.823 -0.064 0.000 0.992 3036 V HN 0.131 nan 8.190 nan 0.000 0.449 3037 E N 3.406 123.593 120.200 -0.022 0.000 2.055 3037 E HA 0.377 4.728 4.350 0.002 0.000 0.274 3037 E C -1.356 175.209 176.600 -0.058 0.000 0.949 3037 E CA -0.457 55.968 56.400 0.042 0.000 0.775 3037 E CB 0.529 30.250 29.700 0.034 0.000 1.097 3037 E HN 0.504 nan 8.360 nan 0.000 0.404 3038 F N 2.589 122.568 119.950 0.048 0.000 2.375 3038 F HA 0.320 4.849 4.527 0.002 0.000 0.333 3038 F C 0.191 176.003 175.800 0.019 0.000 1.104 3038 F CA -0.485 57.532 58.000 0.028 0.000 1.149 3038 F CB 1.315 40.349 39.000 0.055 0.000 1.190 3038 F HN 0.102 nan 8.300 nan 0.000 0.533 3039 V N 3.623 123.630 119.914 0.155 0.000 2.569 3039 V HA 0.217 4.338 4.120 0.002 0.000 0.301 3039 V C -0.891 175.260 176.094 0.095 0.000 1.044 3039 V CA -1.019 61.339 62.300 0.097 0.000 0.874 3039 V CB 1.721 33.533 31.823 -0.018 0.000 1.002 3039 V HN 0.534 nan 8.190 nan 0.000 0.424 3040 F N 5.640 125.595 119.950 0.007 0.000 2.456 3040 F HA 0.568 5.096 4.527 0.002 0.000 0.358 3040 F C 0.258 176.036 175.800 -0.037 0.000 1.095 3040 F CA 0.322 58.311 58.000 -0.018 0.000 1.216 3040 F CB 0.574 39.575 39.000 0.002 0.000 1.125 3040 F HN 0.401 nan 8.300 nan 0.000 0.549 3041 K N 4.330 124.389 120.400 -0.568 0.000 2.422 3041 K HA 0.622 4.944 4.320 0.002 0.000 0.251 3041 K C -1.714 174.643 176.600 -0.405 0.000 0.933 3041 K CA -0.503 55.575 56.287 -0.349 0.000 0.798 3041 K CB 1.899 34.180 32.500 -0.365 0.000 1.238 3041 K HN 0.659 nan 8.250 nan 0.000 0.428 3042 S N 1.205 116.844 115.700 -0.100 0.000 2.602 3042 S HA 0.259 4.731 4.470 0.002 0.000 0.301 3042 S C -1.714 172.945 174.600 0.099 0.000 1.091 3042 S CA -0.539 57.660 58.200 -0.002 0.000 0.895 3042 S CB 0.834 64.077 63.200 0.072 0.000 1.090 3042 S HN 0.521 nan 8.310 nan 0.000 0.449 3043 S N 3.539 119.284 115.700 0.076 0.000 2.545 3043 S HA 0.351 4.822 4.470 0.002 0.000 0.275 3043 S C 0.810 175.447 174.600 0.061 0.000 1.299 3043 S CA -0.510 57.691 58.200 0.002 0.000 1.048 3043 S CB 0.161 63.334 63.200 -0.045 0.000 0.938 3043 S HN 0.697 nan 8.310 nan 0.000 0.496 3044 F N 0.248 120.279 119.950 0.135 0.000 2.797 3044 F HA 0.491 5.020 4.527 0.002 0.000 0.302 3044 F C 0.302 176.155 175.800 0.089 0.000 1.130 3044 F CA -0.535 57.551 58.000 0.143 0.000 1.387 3044 F CB -0.035 39.051 39.000 0.144 0.000 1.107 3044 F HN 0.462 nan 8.300 nan 0.000 0.577 3045 D N 0.340 120.542 120.400 -0.329 0.000 2.795 3045 D HA 0.167 4.808 4.640 0.002 0.000 0.206 3045 D C -1.500 174.606 176.300 -0.324 0.000 1.278 3045 D CA -0.554 53.287 54.000 -0.265 0.000 0.839 3045 D CB 1.107 41.820 40.800 -0.146 0.000 1.700 3045 D HN -0.139 nan 8.370 nan 0.000 0.549 3046 K N 3.068 123.298 120.400 -0.284 0.000 2.180 3046 K HA 0.506 4.828 4.320 0.002 0.000 0.250 3046 K C 0.547 176.961 176.600 -0.309 0.000 1.135 3046 K CA -0.278 55.866 56.287 -0.238 0.000 1.037 3046 K CB 0.771 33.194 32.500 -0.129 0.000 1.624 3046 K HN 0.456 nan 8.250 nan 0.000 0.382 3047 A N 2.642 125.135 122.820 -0.546 0.000 2.235 3047 A HA -0.092 4.229 4.320 0.002 0.000 0.208 3047 A C 0.903 178.353 177.584 -0.223 0.000 1.172 3047 A CA 0.583 52.330 52.037 -0.483 0.000 0.786 3047 A CB -0.697 17.767 19.000 -0.893 0.000 0.804 3047 A HN 0.832 nan 8.150 nan 0.000 0.479 3048 N N -1.674 116.947 118.700 -0.133 0.000 2.387 3048 N HA 0.115 4.857 4.740 0.002 0.000 0.259 3048 N C -0.310 175.224 175.510 0.041 0.000 1.369 3048 N CA -0.776 52.281 53.050 0.012 0.000 0.867 3048 N CB 0.528 39.107 38.487 0.154 0.000 1.341 3048 N HN -0.055 nan 8.380 nan 0.000 0.495 3049 R N 0.666 121.159 120.500 -0.012 0.000 2.861 3049 R HA 0.096 4.438 4.340 0.002 0.000 0.268 3049 R C 1.002 177.314 176.300 0.019 0.000 1.027 3049 R CA 0.094 56.200 56.100 0.010 0.000 1.163 3049 R CB 0.359 30.655 30.300 -0.007 0.000 1.060 3049 R HN 0.181 nan 8.270 nan 0.000 0.483 3050 S N 0.198 115.915 115.700 0.028 0.000 2.345 3050 S HA -0.083 4.388 4.470 0.002 0.000 0.219 3050 S C 1.023 175.609 174.600 -0.024 0.000 1.031 3050 S CA 0.903 59.111 58.200 0.014 0.000 0.984 3050 S CB -0.007 63.208 63.200 0.025 0.000 0.874 3050 S HN 0.634 nan 8.310 nan 0.000 0.451 3051 S N 0.346 116.031 115.700 -0.025 0.000 2.554 3051 S HA 0.339 4.811 4.470 0.002 0.000 0.278 3051 S C 0.693 175.225 174.600 -0.113 0.000 1.242 3051 S CA -0.646 57.508 58.200 -0.077 0.000 1.051 3051 S CB 0.853 64.038 63.200 -0.025 0.000 0.986 3051 S HN 0.205 nan 8.310 nan 0.000 0.502 3052 I N 4.170 124.593 120.570 -0.244 0.000 3.001 3052 I HA 0.021 4.192 4.170 0.002 0.000 0.268 3052 I C 1.181 177.224 176.117 -0.123 0.000 1.267 3052 I CA 1.579 62.753 61.300 -0.210 0.000 1.472 3052 I CB -0.388 37.453 38.000 -0.266 0.000 1.089 3052 I HN 0.827 nan 8.210 nan 0.000 0.468 3053 H N -1.418 117.659 119.070 0.011 0.000 2.539 3053 H HA 0.324 4.882 4.556 0.003 0.000 0.269 3053 H C 0.908 176.259 175.328 0.038 0.000 0.980 3053 H CA -0.292 55.770 56.048 0.022 0.000 1.152 3053 H CB 0.177 29.952 29.762 0.021 0.000 1.407 3053 H HN 0.165 nan 8.280 nan 0.000 0.564 3054 S N 0.604 116.374 115.700 0.118 0.000 2.646 3054 S HA 0.106 4.578 4.470 0.002 0.000 0.276 3054 S C -0.285 174.387 174.600 0.120 0.000 1.222 3054 S CA -0.813 57.457 58.200 0.117 0.000 1.014 3054 S CB 0.878 64.127 63.200 0.082 0.000 0.991 3054 S HN 0.214 nan 8.310 nan 0.000 0.533 3055 F N 1.913 121.867 119.950 0.006 0.000 2.607 3055 F HA 0.141 4.670 4.527 0.003 0.000 0.374 3055 F C 1.310 177.087 175.800 -0.038 0.000 1.104 3055 F CA 0.528 58.517 58.000 -0.018 0.000 1.296 3055 F CB 0.386 39.373 39.000 -0.021 0.000 1.085 3055 F HN 0.572 nan 8.300 nan 0.000 0.584 3056 R N 2.630 122.613 120.500 -0.863 0.000 2.197 3056 R HA 0.475 4.816 4.340 0.002 0.000 0.188 3056 R C 0.486 176.251 176.300 -0.892 0.000 1.015 3056 R CA 0.132 55.842 56.100 -0.650 0.000 1.132 3056 R CB 0.392 30.479 30.300 -0.356 0.000 1.134 3056 R HN 0.870 nan 8.270 nan 0.000 0.560 3057 G N -1.119 107.002 108.800 -1.132 0.000 2.367 3057 G HA2 0.056 4.017 3.960 0.002 0.000 0.272 3057 G HA3 0.056 4.017 3.960 0.002 0.000 0.272 3057 G C -1.152 173.387 174.900 -0.600 0.000 1.271 3057 G CA -0.744 43.874 45.100 -0.803 0.000 0.893 3057 G HN 0.348 nan 8.290 nan 0.000 0.485 3058 H N -0.291 118.743 119.070 -0.060 0.000 2.767 3058 H HA 0.509 5.067 4.556 0.002 0.000 0.260 3058 H C 0.814 176.163 175.328 0.035 0.000 1.172 3058 H CA 0.443 56.414 56.048 -0.128 0.000 1.048 3058 H CB 1.119 30.541 29.762 -0.568 0.000 1.697 3058 H HN 1.596 nan 8.280 nan 0.000 0.606 3059 G N 0.603 109.535 108.800 0.221 0.000 2.629 3059 G HA2 -0.217 3.745 3.960 0.002 0.000 0.686 3059 G HA3 -0.217 3.745 3.960 0.002 0.000 0.686 3059 G C 0.038 175.103 174.900 0.274 0.000 1.232 3059 G CA -0.375 44.874 45.100 0.249 0.000 0.803 3059 G HN 0.141 nan 8.290 nan 0.000 0.638 3060 L N 0.542 121.853 121.223 0.147 0.000 2.093 3060 L HA 0.132 4.474 4.340 0.002 0.000 0.208 3060 L C 2.450 179.245 176.870 -0.126 0.000 1.085 3060 L CA 3.069 57.760 54.840 -0.247 0.000 0.755 3060 L CB -0.562 41.342 42.059 -0.259 0.000 0.904 3060 L HN 0.902 nan 8.230 nan 0.000 0.435 3061 E N -1.440 118.783 120.200 0.038 0.000 2.031 3061 E HA -0.328 4.023 4.350 0.002 0.000 0.193 3061 E C 2.281 178.939 176.600 0.097 0.000 0.994 3061 E CA 1.561 57.993 56.400 0.053 0.000 0.800 3061 E CB -0.530 29.220 29.700 0.084 0.000 0.752 3061 E HN 0.602 nan 8.360 nan 0.000 0.447 3062 Y N 0.416 120.754 120.300 0.063 0.000 2.315 3062 Y HA -0.139 4.413 4.550 0.002 0.000 0.288 3062 Y C 1.857 177.827 175.900 0.117 0.000 1.154 3062 Y CA 1.818 59.976 58.100 0.097 0.000 1.229 3062 Y CB -0.351 38.201 38.460 0.153 0.000 0.980 3062 Y HN 0.147 nan 8.280 nan 0.000 0.540 3063 G N -0.923 108.036 108.800 0.266 0.000 2.417 3063 G HA2 -0.171 3.791 3.960 0.002 0.000 0.212 3063 G HA3 -0.171 3.791 3.960 0.002 0.000 0.212 3063 G C 1.600 176.540 174.900 0.066 0.000 1.187 3063 G CA 0.893 46.133 45.100 0.232 0.000 0.804 3063 G HN 0.290 nan 8.290 nan 0.000 0.534 3064 V N 1.079 120.970 119.914 -0.038 0.000 2.469 3064 V HA -0.194 3.928 4.120 0.002 0.000 0.251 3064 V C 2.659 178.730 176.094 -0.038 0.000 1.064 3064 V CA 2.327 64.596 62.300 -0.052 0.000 1.066 3064 V CB -0.388 31.377 31.823 -0.096 0.000 0.667 3064 V HN 0.430 nan 8.190 nan 0.000 0.461 3065 K N 0.343 120.706 120.400 -0.062 0.000 2.001 3065 K HA -0.122 4.199 4.320 0.002 0.000 0.208 3065 K C 2.252 178.780 176.600 -0.120 0.000 1.048 3065 K CA 1.452 57.683 56.287 -0.094 0.000 0.932 3065 K CB -0.378 32.049 32.500 -0.122 0.000 0.715 3065 K HN 0.388 nan 8.250 nan 0.000 0.437 3066 A N 1.344 124.057 122.820 -0.180 0.000 1.978 3066 A HA -0.125 4.197 4.320 0.002 0.000 0.220 3066 A C 2.108 179.666 177.584 -0.043 0.000 1.170 3066 A CA 1.291 53.235 52.037 -0.155 0.000 0.636 3066 A CB -0.572 18.312 19.000 -0.192 0.000 0.810 3066 A HN 0.339 nan 8.150 nan 0.000 0.448 3067 L N -1.375 119.854 121.223 0.010 0.000 2.044 3067 L HA -0.123 4.218 4.340 0.002 0.000 0.205 3067 L C 2.754 179.619 176.870 -0.009 0.000 1.075 3067 L CA 1.611 56.479 54.840 0.047 0.000 0.747 3067 L CB -0.465 41.660 42.059 0.109 0.000 0.903 3067 L HN 0.449 nan 8.230 nan 0.000 0.435 3068 R N 0.774 121.262 120.500 -0.021 0.000 2.159 3068 R HA -0.238 4.104 4.340 0.002 0.000 0.237 3068 R C 2.256 178.520 176.300 -0.061 0.000 1.131 3068 R CA 1.557 57.637 56.100 -0.034 0.000 0.982 3068 R CB 0.008 30.286 30.300 -0.036 0.000 0.868 3068 R HN 0.075 nan 8.270 nan 0.000 0.453 3069 K N -0.074 120.280 120.400 -0.077 0.000 2.057 3069 K HA -0.066 4.255 4.320 0.002 0.000 0.206 3069 K C 1.739 178.269 176.600 -0.117 0.000 1.050 3069 K CA 1.567 57.793 56.287 -0.103 0.000 0.935 3069 K CB -0.164 32.276 32.500 -0.101 0.000 0.715 3069 K HN 0.049 nan 8.250 nan 0.000 0.439 3070 V N 1.386 121.241 119.914 -0.099 0.000 2.295 3070 V HA -0.224 3.897 4.120 0.002 0.000 0.246 3070 V C 2.462 178.532 176.094 -0.040 0.000 1.049 3070 V CA 2.147 64.393 62.300 -0.090 0.000 1.024 3070 V CB -0.530 31.033 31.823 -0.434 0.000 0.648 3070 V HN 0.444 nan 8.190 nan 0.000 0.447 3071 K N 0.071 120.437 120.400 -0.057 0.000 2.057 3071 K HA -0.222 4.100 4.320 0.002 0.000 0.207 3071 K C 2.096 178.677 176.600 -0.032 0.000 1.049 3071 K CA 1.950 58.226 56.287 -0.017 0.000 0.931 3071 K CB -0.092 32.407 32.500 -0.001 0.000 0.714 3071 K HN 0.586 nan 8.250 nan 0.000 0.440 3072 E N 0.219 120.377 120.200 -0.069 0.000 2.046 3072 E HA -0.174 4.177 4.350 0.002 0.000 0.190 3072 E C 2.044 178.552 176.600 -0.154 0.000 0.982 3072 E CA 0.963 57.309 56.400 -0.090 0.000 0.800 3072 E CB 0.040 29.686 29.700 -0.090 0.000 0.756 3072 E HN 0.392 nan 8.360 nan 0.000 0.449 3073 E N -0.165 119.878 120.200 -0.262 0.000 2.106 3073 E HA -0.146 4.205 4.350 0.002 0.000 0.192 3073 E C 1.005 177.241 176.600 -0.607 0.000 0.984 3073 E CA 0.942 57.039 56.400 -0.504 0.000 0.806 3073 E CB 0.139 29.375 29.700 -0.773 0.000 0.750 3073 E HN 0.172 nan 8.360 nan 0.000 0.458 3074 F N -0.976 118.911 119.950 -0.105 0.000 2.682 3074 F HA 0.344 4.872 4.527 0.002 0.000 0.308 3074 F C 1.140 176.897 175.800 -0.070 0.000 1.093 3074 F CA 0.344 58.285 58.000 -0.097 0.000 1.244 3074 F CB 1.073 39.992 39.000 -0.135 0.000 1.052 3074 F HN 0.052 nan 8.300 nan 0.000 0.573 3075 G N 1.858 110.698 108.800 0.066 0.000 2.338 3075 G HA2 -0.264 3.697 3.960 0.002 0.000 0.296 3075 G HA3 -0.264 3.697 3.960 0.002 0.000 0.296 3075 G C -0.589 174.356 174.900 0.074 0.000 1.040 3075 G CA -0.143 44.987 45.100 0.049 0.000 1.004 3075 G HN 0.151 nan 8.290 nan 0.000 0.509 3076 L N -0.301 120.972 121.223 0.082 0.000 2.329 3076 L HA 0.529 4.870 4.340 0.002 0.000 0.279 3076 L C 0.848 177.777 176.870 0.100 0.000 1.014 3076 L CA -0.882 54.016 54.840 0.096 0.000 0.814 3076 L CB 1.529 43.645 42.059 0.095 0.000 1.257 3076 L HN 0.202 nan 8.230 nan 0.000 0.424 3077 K N 2.827 123.296 120.400 0.115 0.000 2.336 3077 K HA 0.374 4.696 4.320 0.002 0.000 0.262 3077 K C -0.689 175.991 176.600 0.133 0.000 0.992 3077 K CA -0.164 56.184 56.287 0.102 0.000 0.927 3077 K CB 0.624 33.177 32.500 0.088 0.000 0.956 3077 K HN 0.308 nan 8.250 nan 0.000 0.495 3078 I N 0.545 121.182 120.570 0.112 0.000 2.785 3078 I HA 0.301 4.472 4.170 0.002 0.000 0.302 3078 I C 0.002 176.177 176.117 0.096 0.000 1.069 3078 I CA -0.470 60.918 61.300 0.146 0.000 1.045 3078 I CB 1.856 39.942 38.000 0.143 0.000 1.236 3078 I HN 0.578 nan 8.210 nan 0.000 0.429 3079 T N 2.348 116.960 114.554 0.097 0.000 2.956 3079 T HA 0.657 5.009 4.350 0.002 0.000 0.312 3079 T C -1.081 173.665 174.700 0.076 0.000 1.151 3079 T CA -0.202 61.932 62.100 0.056 0.000 1.024 3079 T CB 1.732 70.602 68.868 0.004 0.000 1.140 3079 T HN 0.880 nan 8.240 nan 0.000 0.473 3080 T N 2.172 116.774 114.554 0.080 0.000 2.802 3080 T HA 0.539 4.890 4.350 0.002 0.000 0.311 3080 T C -2.098 172.620 174.700 0.031 0.000 1.405 3080 T CA -0.702 61.455 62.100 0.096 0.000 1.016 3080 T CB 1.490 70.497 68.868 0.231 0.000 1.352 3080 T HN 0.805 nan 8.240 nan 0.000 0.498 3081 D N 2.402 122.758 120.400 -0.074 0.000 2.217 3081 D HA 0.526 5.168 4.640 0.002 0.000 0.248 3081 D C 0.201 176.243 176.300 -0.430 0.000 1.008 3081 D CA -0.661 53.214 54.000 -0.208 0.000 0.914 3081 D CB 1.254 41.922 40.800 -0.220 0.000 1.182 3081 D HN 0.777 nan 8.370 nan 0.000 0.451 3082 I N -2.192 118.126 120.570 -0.420 0.000 2.607 3082 I HA 0.385 4.557 4.170 0.002 0.000 0.305 3082 I C 0.067 175.777 176.117 -0.679 0.000 0.995 3082 I CA -0.852 60.152 61.300 -0.495 0.000 1.148 3082 I CB 2.031 39.897 38.000 -0.224 0.000 1.323 3082 I HN 0.328 nan 8.210 nan 0.000 0.461 3083 H N 1.964 120.970 119.070 -0.108 0.000 3.017 3083 H HA 0.424 4.981 4.556 0.002 0.000 0.255 3083 H C -0.318 174.969 175.328 -0.069 0.000 0.990 3083 H CA 0.004 56.003 56.048 -0.081 0.000 1.205 3083 H CB 0.953 30.672 29.762 -0.071 0.000 1.460 3083 H HN 0.638 nan 8.280 nan 0.000 0.478 3084 E N 0.379 120.522 120.200 -0.095 0.000 2.340 3084 E HA 0.274 4.625 4.350 0.002 0.000 0.273 3084 E C 0.193 176.652 176.600 -0.235 0.000 0.891 3084 E CA -0.466 55.874 56.400 -0.100 0.000 0.757 3084 E CB 2.902 32.607 29.700 0.008 0.000 1.231 3084 E HN -0.141 nan 8.360 nan 0.000 0.439 3085 S N 1.712 117.383 115.700 -0.047 0.000 2.380 3085 S HA -0.200 4.271 4.470 0.002 0.000 0.229 3085 S C 1.653 176.235 174.600 -0.029 0.000 1.050 3085 S CA 2.203 60.399 58.200 -0.007 0.000 1.100 3085 S CB -0.400 62.856 63.200 0.093 0.000 0.984 3085 S HN 0.769 nan 8.310 nan 0.000 0.434 3086 W N 1.881 123.209 121.300 0.046 0.000 2.321 3086 W HA -0.197 4.464 4.660 0.002 0.000 0.285 3086 W C 1.312 177.853 176.519 0.037 0.000 1.213 3086 W CA 1.154 58.522 57.345 0.038 0.000 1.205 3086 W CB -1.047 28.436 29.460 0.037 0.000 1.134 3086 W HN 0.437 nan 8.180 nan 0.000 0.549 3087 Q N 0.865 120.206 119.800 -0.765 0.000 2.436 3087 Q HA 0.009 4.351 4.340 0.002 0.000 0.209 3087 Q C 2.667 178.519 176.000 -0.247 0.000 0.965 3087 Q CA 1.166 56.565 55.803 -0.673 0.000 0.910 3087 Q CB -0.275 27.979 28.738 -0.805 0.000 0.980 3087 Q HN 0.348 nan 8.270 nan 0.000 0.491 3088 A N 2.047 124.776 122.820 -0.152 0.000 1.841 3088 A HA -0.278 4.043 4.320 0.002 0.000 0.216 3088 A C 1.906 179.473 177.584 -0.028 0.000 1.199 3088 A CA 1.671 53.668 52.037 -0.067 0.000 0.621 3088 A CB -0.514 18.468 19.000 -0.031 0.000 0.835 3088 A HN 0.339 nan 8.150 nan 0.000 0.445 3089 E N -0.405 119.799 120.200 0.007 0.000 2.049 3089 E HA -0.187 4.165 4.350 0.002 0.000 0.198 3089 E C -0.287 176.322 176.600 0.014 0.000 1.007 3089 E CA 1.597 58.011 56.400 0.024 0.000 0.809 3089 E CB -1.205 28.526 29.700 0.052 0.000 0.749 3089 E HN 0.593 nan 8.360 nan 0.000 0.450 3090 P HA -0.105 nan 4.420 nan 0.000 0.216 3090 P C 1.781 179.055 177.300 -0.043 0.000 1.153 3090 P CA 1.144 64.246 63.100 0.003 0.000 0.848 3090 P CB -0.050 31.672 31.700 0.037 0.000 0.787 3091 V N 1.048 120.915 119.914 -0.080 0.000 2.407 3091 V HA -0.190 3.931 4.120 0.002 0.000 0.248 3091 V C 2.806 178.885 176.094 -0.024 0.000 1.055 3091 V CA 1.991 64.243 62.300 -0.080 0.000 1.049 3091 V CB -1.769 30.015 31.823 -0.065 0.000 0.662 3091 V HN 0.108 nan 8.190 nan 0.000 0.455 3092 A N -0.519 122.293 122.820 -0.014 0.000 2.178 3092 A HA -0.190 4.132 4.320 0.002 0.000 0.218 3092 A C 1.990 179.577 177.584 0.006 0.000 1.157 3092 A CA 1.273 53.311 52.037 0.003 0.000 0.689 3092 A CB -0.456 18.548 19.000 0.006 0.000 0.787 3092 A HN 0.656 nan 8.150 nan 0.000 0.465 3093 E N -1.218 118.981 120.200 -0.001 0.000 2.511 3093 E HA 0.062 4.414 4.350 0.002 0.000 0.196 3093 E C 1.127 177.729 176.600 0.002 0.000 1.066 3093 E CA 0.693 57.094 56.400 0.001 0.000 0.871 3093 E CB 0.283 29.981 29.700 -0.003 0.000 0.863 3093 E HN 0.435 nan 8.360 nan 0.000 0.520 3094 V N -0.851 119.067 119.914 0.007 0.000 3.221 3094 V HA 0.307 4.428 4.120 0.002 0.000 0.254 3094 V C -0.393 175.721 176.094 0.034 0.000 1.586 3094 V CA 0.308 62.617 62.300 0.016 0.000 1.074 3094 V CB 0.991 32.821 31.823 0.012 0.000 0.912 3094 V HN 0.062 nan 8.190 nan 0.000 0.426 3095 A N 0.737 123.579 122.820 0.036 0.000 2.302 3095 A HA 0.395 4.717 4.320 0.002 0.000 0.295 3095 A C 0.728 178.337 177.584 0.041 0.000 1.235 3095 A CA 0.162 52.229 52.037 0.049 0.000 0.876 3095 A CB 0.090 19.121 19.000 0.053 0.000 1.133 3095 A HN 0.492 nan 8.150 nan 0.000 0.533 3096 D N 1.768 122.195 120.400 0.046 0.000 2.183 3096 D HA -0.002 4.639 4.640 0.002 0.000 0.203 3096 D C 0.202 176.528 176.300 0.043 0.000 0.969 3096 D CA 1.531 55.558 54.000 0.045 0.000 0.842 3096 D CB 0.248 41.077 40.800 0.049 0.000 0.957 3096 D HN 0.580 nan 8.370 nan 0.000 0.484 3097 I N 1.567 122.155 120.570 0.030 0.000 2.439 3097 I HA 0.256 4.427 4.170 0.002 0.000 0.285 3097 I C -0.334 175.793 176.117 0.017 0.000 1.021 3097 I CA -0.591 60.719 61.300 0.018 0.000 1.091 3097 I CB 2.538 40.510 38.000 -0.046 0.000 1.242 3097 I HN -0.299 nan 8.210 nan 0.000 0.439 3098 I N 5.774 126.357 120.570 0.022 0.000 2.371 3098 I HA 0.190 4.361 4.170 0.002 0.000 0.290 3098 I C 0.215 176.327 176.117 -0.008 0.000 1.028 3098 I CA -0.181 61.124 61.300 0.008 0.000 1.345 3098 I CB 1.112 39.114 38.000 0.003 0.000 1.407 3098 I HN 0.598 nan 8.210 nan 0.000 0.501 3099 Q N 6.426 126.209 119.800 -0.028 0.000 2.278 3099 Q HA 0.385 4.727 4.340 0.002 0.000 0.257 3099 Q C -1.018 174.927 176.000 -0.092 0.000 0.928 3099 Q CA -0.771 55.001 55.803 -0.053 0.000 0.932 3099 Q CB 1.275 29.987 28.738 -0.043 0.000 1.221 3099 Q HN 0.474 nan 8.270 nan 0.000 0.434 3100 I N 6.822 127.341 120.570 -0.085 0.000 2.315 3100 I HA 0.319 4.490 4.170 0.002 0.000 0.291 3100 I C -2.138 173.910 176.117 -0.115 0.000 1.006 3100 I CA -2.662 58.586 61.300 -0.087 0.000 1.265 3100 I CB 0.739 38.710 38.000 -0.049 0.000 1.387 3100 I HN 0.514 nan 8.210 nan 0.000 0.475 3101 P HA 0.048 nan 4.420 nan 0.000 0.267 3101 P C 0.628 177.846 177.300 -0.137 0.000 1.200 3101 P CA 0.106 63.125 63.100 -0.135 0.000 0.772 3101 P CB 0.851 32.528 31.700 -0.038 0.000 0.855 3102 A N 2.767 125.428 122.820 -0.266 0.000 1.873 3102 A HA -0.238 4.084 4.320 0.002 0.000 0.218 3102 A C 1.706 179.298 177.584 0.013 0.000 1.193 3102 A CA 1.842 53.728 52.037 -0.251 0.000 0.629 3102 A CB -1.713 17.031 19.000 -0.427 0.000 0.826 3102 A HN 0.513 nan 8.150 nan 0.000 0.447 3103 F N -0.273 119.721 119.950 0.074 0.000 2.333 3103 F HA -0.009 4.519 4.527 0.002 0.000 0.300 3103 F C 1.685 177.605 175.800 0.201 0.000 1.083 3103 F CA 0.499 58.629 58.000 0.215 0.000 1.395 3103 F CB -0.586 38.478 39.000 0.106 0.000 1.056 3103 F HN 0.112 nan 8.300 nan 0.000 0.529 3104 L N -0.650 120.737 121.223 0.273 0.000 2.640 3104 L HA 0.068 4.409 4.340 0.002 0.000 0.230 3104 L C 2.051 178.997 176.870 0.127 0.000 1.123 3104 L CA 0.006 54.951 54.840 0.175 0.000 0.900 3104 L CB -0.793 41.332 42.059 0.110 0.000 1.146 3104 L HN 0.227 nan 8.230 nan 0.000 0.484 3105 C N -1.077 118.297 119.300 0.123 0.000 2.399 3105 C HA -0.061 4.401 4.460 0.002 0.000 0.296 3105 C C 2.358 177.395 174.990 0.080 0.000 1.415 3105 C CA 0.103 59.152 59.018 0.051 0.000 1.798 3105 C CB -0.898 26.820 27.740 -0.036 0.000 1.802 3105 C HN 0.453 nan 8.230 nan 0.000 0.549 3106 R N -0.065 120.524 120.500 0.148 0.000 2.334 3106 R HA 0.150 4.491 4.340 0.002 0.000 0.212 3106 R C 0.440 176.780 176.300 0.067 0.000 0.897 3106 R CA 0.198 56.366 56.100 0.114 0.000 1.056 3106 R CB -0.235 30.163 30.300 0.163 0.000 1.046 3106 R HN 0.611 nan 8.270 nan 0.000 0.513 3107 Q N 1.465 121.305 119.800 0.067 0.000 2.409 3107 Q HA 0.052 4.393 4.340 0.002 0.000 0.240 3107 Q C 0.782 176.804 176.000 0.036 0.000 1.226 3107 Q CA 0.266 56.097 55.803 0.047 0.000 0.895 3107 Q CB 0.439 29.208 28.738 0.052 0.000 1.491 3107 Q HN 0.055 nan 8.270 nan 0.000 0.509 3108 T N 1.635 116.206 114.554 0.028 0.000 2.620 3108 T HA -0.204 4.147 4.350 0.002 0.000 0.267 3108 T C 0.953 175.675 174.700 0.038 0.000 1.044 3108 T CA 1.890 64.005 62.100 0.025 0.000 1.161 3108 T CB 0.054 68.929 68.868 0.013 0.000 0.862 3108 T HN 0.502 nan 8.240 nan 0.000 0.438 3109 D N 0.623 121.047 120.400 0.040 0.000 2.144 3109 D HA -0.032 4.610 4.640 0.002 0.000 0.199 3109 D C 2.059 178.383 176.300 0.041 0.000 0.984 3109 D CA 0.552 54.580 54.000 0.047 0.000 0.834 3109 D CB -0.433 40.398 40.800 0.051 0.000 0.955 3109 D HN 0.189 nan 8.370 nan 0.000 0.465 3110 L N 0.600 121.842 121.223 0.032 0.000 2.056 3110 L HA -0.092 4.249 4.340 0.002 0.000 0.207 3110 L C 2.245 179.122 176.870 0.012 0.000 1.078 3110 L CA 1.242 56.091 54.840 0.014 0.000 0.749 3110 L CB -0.436 41.628 42.059 0.009 0.000 0.901 3110 L HN -0.015 nan 8.230 nan 0.000 0.433 3111 L N -1.719 119.517 121.223 0.022 0.000 2.017 3111 L HA -0.222 4.119 4.340 0.002 0.000 0.208 3111 L C 2.396 179.289 176.870 0.038 0.000 1.073 3111 L CA 0.697 55.552 54.840 0.026 0.000 0.745 3111 L CB -0.676 41.401 42.059 0.030 0.000 0.894 3111 L HN 0.245 nan 8.230 nan 0.000 0.432 3112 L N -0.087 121.168 121.223 0.053 0.000 2.131 3112 L HA -0.160 4.181 4.340 0.002 0.000 0.210 3112 L C 2.632 179.530 176.870 0.047 0.000 1.092 3112 L CA 1.909 56.791 54.840 0.069 0.000 0.759 3112 L CB -1.048 41.065 42.059 0.091 0.000 0.903 3112 L HN 0.188 nan 8.230 nan 0.000 0.435 3113 A N -1.171 121.670 122.820 0.036 0.000 1.897 3113 A HA -0.019 4.302 4.320 0.002 0.000 0.215 3113 A C 2.443 180.036 177.584 0.015 0.000 1.181 3113 A CA 1.364 53.416 52.037 0.026 0.000 0.620 3113 A CB -0.800 18.212 19.000 0.019 0.000 0.821 3113 A HN 0.371 nan 8.150 nan 0.000 0.443 3114 A N -0.178 122.647 122.820 0.008 0.000 1.969 3114 A HA 0.221 4.542 4.320 0.002 0.000 0.218 3114 A C 2.409 180.004 177.584 0.018 0.000 1.169 3114 A CA 1.845 53.885 52.037 0.005 0.000 0.635 3114 A CB -0.797 18.203 19.000 -0.000 0.000 0.810 3114 A HN 0.969 nan 8.150 nan 0.000 0.445 3115 A N 0.953 123.788 122.820 0.025 0.000 1.968 3115 A HA -0.114 4.207 4.320 0.002 0.000 0.217 3115 A C 2.057 179.651 177.584 0.017 0.000 1.169 3115 A CA 1.700 53.752 52.037 0.027 0.000 0.638 3115 A CB -0.444 18.578 19.000 0.036 0.000 0.812 3115 A HN 0.715 nan 8.150 nan 0.000 0.446 3116 K N 0.018 120.427 120.400 0.015 0.000 2.211 3116 K HA -0.119 4.203 4.320 0.002 0.000 0.203 3116 K C 1.677 178.283 176.600 0.009 0.000 1.050 3116 K CA 1.834 58.125 56.287 0.008 0.000 0.945 3116 K CB -1.014 31.494 32.500 0.012 0.000 0.732 3116 K HN 0.407 nan 8.250 nan 0.000 0.451 3117 T N -2.809 111.753 114.554 0.013 0.000 2.977 3117 T HA 0.040 4.391 4.350 0.002 0.000 0.271 3117 T C 1.726 176.434 174.700 0.014 0.000 1.105 3117 T CA 1.075 63.183 62.100 0.014 0.000 1.116 3117 T CB -0.539 68.337 68.868 0.013 0.000 0.878 3117 T HN 0.590 nan 8.240 nan 0.000 0.509 3118 G N 1.262 110.071 108.800 0.015 0.000 2.253 3118 G HA2 -0.258 3.704 3.960 0.002 0.000 0.251 3118 G HA3 -0.258 3.704 3.960 0.002 0.000 0.251 3118 G C 0.443 175.358 174.900 0.026 0.000 0.998 3118 G CA 0.039 45.149 45.100 0.017 0.000 0.621 3118 G HN 0.657 nan 8.290 nan 0.000 0.524 3119 R N 0.995 121.512 120.500 0.029 0.000 2.822 3119 R HA 0.622 4.963 4.340 0.002 0.000 0.277 3119 R C 0.952 177.284 176.300 0.055 0.000 1.102 3119 R CA 0.391 56.515 56.100 0.040 0.000 1.207 3119 R CB -0.298 30.023 30.300 0.035 0.000 1.139 3119 R HN 0.807 nan 8.270 nan 0.000 0.557 3120 A N 0.696 123.562 122.820 0.077 0.000 2.371 3120 A HA 0.432 4.753 4.320 0.002 0.000 0.257 3120 A C -0.334 177.319 177.584 0.115 0.000 1.089 3120 A CA -0.461 51.649 52.037 0.122 0.000 0.794 3120 A CB 0.656 19.771 19.000 0.193 0.000 1.029 3120 A HN 0.321 nan 8.150 nan 0.000 0.488 3121 V N 2.421 122.423 119.914 0.146 0.000 2.540 3121 V HA 0.398 4.519 4.120 0.002 0.000 0.302 3121 V C -0.475 175.723 176.094 0.172 0.000 1.035 3121 V CA -0.798 61.570 62.300 0.113 0.000 0.873 3121 V CB 1.726 33.591 31.823 0.071 0.000 0.992 3121 V HN 0.925 nan 8.190 nan 0.000 0.428 3122 N N 3.588 122.345 118.700 0.095 0.000 2.442 3122 N HA 0.499 5.240 4.740 0.002 0.000 0.274 3122 N C -1.200 174.313 175.510 0.006 0.000 1.002 3122 N CA -0.294 52.805 53.050 0.081 0.000 0.910 3122 N CB 1.877 40.347 38.487 -0.028 0.000 1.244 3122 N HN 0.388 nan 8.380 nan 0.000 0.492 3123 V N 4.128 124.047 119.914 0.009 0.000 2.370 3123 V HA 0.369 4.490 4.120 0.002 0.000 0.279 3123 V C 0.342 176.375 176.094 -0.102 0.000 1.029 3123 V CA -0.888 61.385 62.300 -0.045 0.000 0.870 3123 V CB 1.016 32.825 31.823 -0.022 0.000 0.984 3123 V HN 0.478 nan 8.190 nan 0.000 0.451 3124 K N 3.607 123.905 120.400 -0.171 0.000 2.368 3124 K HA 0.181 4.502 4.320 0.002 0.000 0.282 3124 K C 0.074 176.540 176.600 -0.222 0.000 1.035 3124 K CA -0.171 55.965 56.287 -0.251 0.000 0.973 3124 K CB 0.807 33.099 32.500 -0.347 0.000 0.957 3124 K HN 0.648 nan 8.250 nan 0.000 0.474 3125 K N 1.326 121.589 120.400 -0.229 0.000 2.379 3125 K HA 0.125 4.447 4.320 0.002 0.000 0.284 3125 K C 0.271 176.664 176.600 -0.345 0.000 1.044 3125 K CA -0.172 55.967 56.287 -0.247 0.000 0.974 3125 K CB 0.527 32.899 32.500 -0.213 0.000 0.962 3125 K HN 0.687 nan 8.250 nan 0.000 0.474 3126 G N 3.019 111.519 108.800 -0.500 0.000 2.432 3126 G HA2 -0.067 3.895 3.960 0.002 0.000 0.239 3126 G HA3 -0.067 3.895 3.960 0.002 0.000 0.239 3126 G C 0.142 174.618 174.900 -0.708 0.000 1.291 3126 G CA -0.411 44.189 45.100 -0.834 0.000 0.863 3126 G HN 0.821 nan 8.290 nan 0.000 0.560 3127 Q N 0.700 120.284 119.800 -0.361 0.000 2.439 3127 Q HA -0.056 4.286 4.340 0.002 0.000 0.211 3127 Q C 1.483 177.458 176.000 -0.042 0.000 0.978 3127 Q CA 1.356 57.101 55.803 -0.097 0.000 0.897 3127 Q CB -0.181 28.641 28.738 0.140 0.000 0.956 3127 Q HN 0.828 nan 8.270 nan 0.000 0.483 3128 F N -3.335 116.630 119.950 0.024 0.000 2.678 3128 F HA 0.371 4.899 4.527 0.002 0.000 0.305 3128 F C 0.169 175.948 175.800 -0.036 0.000 1.090 3128 F CA -0.899 57.103 58.000 0.003 0.000 1.272 3128 F CB 0.116 39.124 39.000 0.013 0.000 1.060 3128 F HN -0.146 nan 8.300 nan 0.000 0.576 3129 L N 2.029 122.992 121.223 -0.435 0.000 2.334 3129 L HA 0.724 5.065 4.340 0.002 0.000 0.277 3129 L C 0.228 176.920 176.870 -0.297 0.000 1.075 3129 L CA -1.045 53.611 54.840 -0.307 0.000 0.804 3129 L CB 1.139 42.948 42.059 -0.417 0.000 1.174 3129 L HN 0.229 nan 8.230 nan 0.000 0.438 3130 A N 5.680 128.289 122.820 -0.352 0.000 2.316 3130 A HA 0.576 4.897 4.320 0.002 0.000 0.284 3130 A C -1.802 175.336 177.584 -0.743 0.000 1.115 3130 A CA -1.236 50.403 52.037 -0.663 0.000 0.812 3130 A CB 0.093 18.544 19.000 -0.916 0.000 1.064 3130 A HN 0.734 nan 8.150 nan 0.000 0.489 3131 P HA -0.227 nan 4.420 nan 0.000 0.217 3131 P C 0.957 178.220 177.300 -0.062 0.000 1.162 3131 P CA 2.460 65.347 63.100 -0.354 0.000 0.901 3131 P CB -0.161 31.384 31.700 -0.258 0.000 0.793 3132 W N -0.866 120.561 121.300 0.211 0.000 2.699 3132 W HA 0.036 4.697 4.660 0.002 0.000 0.249 3132 W C 0.967 177.553 176.519 0.111 0.000 1.280 3132 W CA 0.464 57.996 57.345 0.311 0.000 1.345 3132 W CB -1.666 27.928 29.460 0.223 0.000 1.128 3132 W HN -0.103 nan 8.180 nan 0.000 0.642 3133 D N 0.942 121.304 120.400 -0.063 0.000 2.312 3133 D HA -0.130 4.511 4.640 0.002 0.000 0.211 3133 D C 2.172 178.421 176.300 -0.086 0.000 0.964 3133 D CA 2.022 55.992 54.000 -0.049 0.000 0.877 3133 D CB -0.483 40.256 40.800 -0.101 0.000 0.924 3133 D HN 0.371 nan 8.370 nan 0.000 0.515 3134 T N -1.509 113.024 114.554 -0.035 0.000 3.035 3134 T HA -0.092 4.260 4.350 0.002 0.000 0.268 3134 T C 1.751 176.275 174.700 -0.293 0.000 1.109 3134 T CA 0.637 62.719 62.100 -0.029 0.000 1.119 3134 T CB 0.079 69.060 68.868 0.188 0.000 0.900 3134 T HN 0.068 nan 8.240 nan 0.000 0.503 3135 K N 1.309 121.255 120.400 -0.756 0.000 2.063 3135 K HA -0.144 4.177 4.320 0.002 0.000 0.208 3135 K C 2.053 178.291 176.600 -0.604 0.000 1.048 3135 K CA 1.426 56.877 56.287 -1.393 0.000 0.928 3135 K CB -0.210 31.259 32.500 -1.719 0.000 0.713 3135 K HN 0.261 nan 8.250 nan 0.000 0.442 3136 N N 0.431 118.914 118.700 -0.361 0.000 2.309 3136 N HA -0.113 4.629 4.740 0.002 0.000 0.182 3136 N C 1.757 177.179 175.510 -0.147 0.000 1.018 3136 N CA 0.904 53.830 53.050 -0.207 0.000 0.876 3136 N CB -0.012 38.394 38.487 -0.134 0.000 0.972 3136 N HN 0.033 nan 8.380 nan 0.000 0.434 3137 V N 0.724 120.555 119.914 -0.138 0.000 2.307 3137 V HA -0.155 3.967 4.120 0.002 0.000 0.245 3137 V C 2.471 178.532 176.094 -0.054 0.000 1.045 3137 V CA 1.142 63.399 62.300 -0.071 0.000 1.024 3137 V CB -0.550 31.243 31.823 -0.049 0.000 0.651 3137 V HN 0.030 nan 8.190 nan 0.000 0.449 3138 V N -0.027 119.838 119.914 -0.082 0.000 2.343 3138 V HA -0.298 3.823 4.120 0.002 0.000 0.247 3138 V C 2.471 178.552 176.094 -0.022 0.000 1.051 3138 V CA 2.309 64.592 62.300 -0.029 0.000 1.036 3138 V CB -0.618 31.200 31.823 -0.009 0.000 0.654 3138 V HN 0.656 nan 8.190 nan 0.000 0.451 3139 E N 0.188 120.346 120.200 -0.069 0.000 2.085 3139 E HA -0.268 4.084 4.350 0.002 0.000 0.194 3139 E C 2.296 178.914 176.600 0.030 0.000 0.994 3139 E CA 1.450 57.832 56.400 -0.029 0.000 0.801 3139 E CB -0.023 29.628 29.700 -0.082 0.000 0.743 3139 E HN 0.583 nan 8.360 nan 0.000 0.453 3140 K N 0.168 120.569 120.400 0.002 0.000 2.002 3140 K HA -0.142 4.179 4.320 0.002 0.000 0.209 3140 K C 2.327 179.000 176.600 0.121 0.000 1.048 3140 K CA 1.313 57.628 56.287 0.046 0.000 0.930 3140 K CB -0.184 32.321 32.500 0.008 0.000 0.714 3140 K HN 0.200 nan 8.250 nan 0.000 0.438 3141 L N 1.151 122.418 121.223 0.073 0.000 2.083 3141 L HA -0.211 4.130 4.340 0.002 0.000 0.209 3141 L C 2.332 179.249 176.870 0.079 0.000 1.083 3141 L CA 1.377 56.260 54.840 0.071 0.000 0.752 3141 L CB -0.346 41.742 42.059 0.048 0.000 0.899 3141 L HN 0.164 nan 8.230 nan 0.000 0.433 3142 K N -0.594 119.855 120.400 0.083 0.000 2.097 3142 K HA -0.181 4.141 4.320 0.002 0.000 0.205 3142 K C 2.062 178.717 176.600 0.092 0.000 1.050 3142 K CA 1.293 57.624 56.287 0.072 0.000 0.938 3142 K CB -0.226 32.315 32.500 0.067 0.000 0.718 3142 K HN 0.111 nan 8.250 nan 0.000 0.442 3143 F N 1.178 121.125 119.950 -0.005 0.000 2.269 3143 F HA -0.068 4.460 4.527 0.001 0.000 0.301 3143 F C 1.799 177.600 175.800 0.001 0.000 1.082 3143 F CA 1.340 59.338 58.000 -0.004 0.000 1.360 3143 F CB -0.125 38.871 39.000 -0.008 0.000 1.041 3143 F HN -0.039 nan 8.300 nan 0.000 0.512 3144 G N -1.243 107.607 108.800 0.084 0.000 2.985 3144 G HA2 0.310 4.271 3.960 0.002 0.000 0.209 3144 G HA3 0.310 4.271 3.960 0.002 0.000 0.209 3144 G C 1.269 176.146 174.900 -0.039 0.000 1.165 3144 G CA 0.348 45.454 45.100 0.010 0.000 0.776 3144 G HN 0.851 nan 8.290 nan 0.000 0.541 3145 G N -1.395 107.381 108.800 -0.040 0.000 2.184 3145 G HA2 0.164 4.125 3.960 0.002 0.000 0.206 3145 G HA3 0.164 4.125 3.960 0.002 0.000 0.206 3145 G C 0.489 175.386 174.900 -0.005 0.000 0.995 3145 G CA 0.079 45.158 45.100 -0.035 0.000 0.651 3145 G HN 1.226 nan 8.290 nan 0.000 0.511 3146 A N -0.090 122.738 122.820 0.013 0.000 2.462 3146 A HA 0.718 5.040 4.320 0.002 0.000 0.243 3146 A C 1.073 178.667 177.584 0.017 0.000 1.076 3146 A CA 1.264 53.315 52.037 0.022 0.000 0.773 3146 A CB 0.439 19.460 19.000 0.035 0.000 1.010 3146 A HN 0.421 nan 8.150 nan 0.000 0.493 3147 K N 0.427 120.836 120.400 0.015 0.000 2.403 3147 K HA 0.117 4.438 4.320 0.002 0.000 0.199 3147 K C 0.359 176.954 176.600 -0.008 0.000 1.199 3147 K CA 0.380 56.670 56.287 0.006 0.000 0.924 3147 K CB 0.537 33.041 32.500 0.008 0.000 1.137 3147 K HN 0.778 nan 8.250 nan 0.000 0.510 3148 E N 2.173 122.375 120.200 0.002 0.000 2.070 3148 E HA 0.260 4.612 4.350 0.002 0.000 0.261 3148 E C -1.211 175.370 176.600 -0.032 0.000 0.926 3148 E CA -0.230 56.149 56.400 -0.034 0.000 0.760 3148 E CB 0.426 30.153 29.700 0.044 0.000 1.133 3148 E HN 0.103 nan 8.360 nan 0.000 0.420 3149 I N 4.322 124.813 120.570 -0.132 0.000 2.404 3149 I HA 0.337 4.508 4.170 0.002 0.000 0.293 3149 I C -0.920 175.076 176.117 -0.203 0.000 0.992 3149 I CA -0.889 60.375 61.300 -0.061 0.000 1.149 3149 I CB 1.004 39.001 38.000 -0.004 0.000 1.315 3149 I HN 0.459 nan 8.210 nan 0.000 0.446 3150 Y N 5.524 125.833 120.300 0.015 0.000 2.524 3150 Y HA 0.671 5.223 4.550 0.002 0.000 0.344 3150 Y C -0.436 175.463 175.900 -0.002 0.000 1.012 3150 Y CA -0.863 57.239 58.100 0.003 0.000 1.068 3150 Y CB 1.828 40.281 38.460 -0.012 0.000 1.249 3150 Y HN 0.267 nan 8.280 nan 0.000 0.468 3151 L N 2.248 123.564 121.223 0.155 0.000 2.381 3151 L HA 0.582 4.924 4.340 0.002 0.000 0.274 3151 L C -0.827 176.060 176.870 0.028 0.000 0.988 3151 L CA -0.556 54.327 54.840 0.070 0.000 0.824 3151 L CB 2.189 44.294 42.059 0.078 0.000 1.263 3151 L HN 0.643 nan 8.230 nan 0.000 0.410 3152 T N 1.089 115.614 114.554 -0.049 0.000 2.779 3152 T HA 0.247 4.598 4.350 0.002 0.000 0.280 3152 T C -0.390 174.215 174.700 -0.159 0.000 0.987 3152 T CA -0.469 61.564 62.100 -0.112 0.000 0.966 3152 T CB 1.736 70.476 68.868 -0.214 0.000 0.933 3152 T HN 0.415 nan 8.240 nan 0.000 0.442 3153 E N 2.641 122.769 120.200 -0.120 0.000 2.223 3153 E HA 0.300 4.652 4.350 0.002 0.000 0.282 3153 E C 0.398 176.864 176.600 -0.224 0.000 1.046 3153 E CA -0.552 55.769 56.400 -0.130 0.000 0.857 3153 E CB 0.444 30.131 29.700 -0.022 0.000 1.055 3153 E HN 0.614 nan 8.360 nan 0.000 0.409 3154 R N 3.066 123.423 120.500 -0.239 0.000 2.615 3154 R HA 0.502 4.844 4.340 0.002 0.000 0.448 3154 R C 0.141 176.335 176.300 -0.176 0.000 1.009 3154 R CA -0.207 55.738 56.100 -0.259 0.000 1.111 3154 R CB 0.065 30.165 30.300 -0.333 0.000 1.461 3154 R HN 0.662 nan 8.270 nan 0.000 0.587 3155 G N -0.015 108.691 108.800 -0.157 0.000 2.662 3155 G HA2 -0.024 3.937 3.960 0.002 0.000 0.686 3155 G HA3 -0.024 3.937 3.960 0.002 0.000 0.686 3155 G C -0.860 173.972 174.900 -0.113 0.000 1.271 3155 G CA -0.438 44.590 45.100 -0.120 0.000 0.816 3155 G HN 0.218 nan 8.290 nan 0.000 0.608 3156 T N 0.715 115.222 114.554 -0.077 0.000 2.900 3156 T HA 0.655 5.006 4.350 0.002 0.000 0.295 3156 T C 0.364 175.094 174.700 0.050 0.000 1.044 3156 T CA -0.042 62.032 62.100 -0.043 0.000 0.995 3156 T CB 1.717 70.542 68.868 -0.072 0.000 1.072 3156 T HN 0.904 nan 8.240 nan 0.000 0.473 3157 T N 2.921 117.529 114.554 0.089 0.000 2.831 3157 T HA 0.161 4.512 4.350 0.002 0.000 0.291 3157 T C -0.736 174.082 174.700 0.197 0.000 0.981 3157 T CA 0.455 62.641 62.100 0.142 0.000 1.174 3157 T CB -0.479 68.474 68.868 0.142 0.000 0.929 3157 T HN 0.418 nan 8.240 nan 0.000 0.532 3158 F N 3.981 123.933 119.950 0.003 0.000 2.691 3158 F HA 0.525 5.054 4.527 0.002 0.000 0.371 3158 F C 0.707 176.484 175.800 -0.039 0.000 1.159 3158 F CA -0.051 57.935 58.000 -0.022 0.000 1.174 3158 F CB -0.108 38.880 39.000 -0.020 0.000 1.419 3158 F HN 0.942 nan 8.300 nan 0.000 0.514 3159 G N 2.821 111.425 108.800 -0.327 0.000 2.698 3159 G HA2 -0.282 3.680 3.960 0.002 0.000 0.233 3159 G HA3 -0.282 3.680 3.960 0.002 0.000 0.233 3159 G C -1.325 173.452 174.900 -0.207 0.000 1.352 3159 G CA -0.536 44.303 45.100 -0.434 0.000 0.879 3159 G HN 0.496 nan 8.290 nan 0.000 0.567 3160 Y N 1.435 121.703 120.300 -0.054 0.000 2.299 3160 Y HA 0.441 4.993 4.550 0.002 0.000 0.326 3160 Y C 1.550 177.460 175.900 0.017 0.000 1.164 3160 Y CA -0.528 57.567 58.100 -0.009 0.000 1.234 3160 Y CB 0.821 39.273 38.460 -0.014 0.000 1.219 3160 Y HN 0.663 nan 8.280 nan 0.000 0.497 3161 N N 1.684 120.516 118.700 0.221 0.000 2.721 3161 N HA -0.318 4.423 4.740 0.002 0.000 0.249 3161 N C -0.743 174.849 175.510 0.137 0.000 1.072 3161 N CA 1.060 54.198 53.050 0.147 0.000 0.710 3161 N CB -1.125 37.433 38.487 0.118 0.000 0.993 3161 N HN 0.902 nan 8.380 nan 0.000 0.547 3162 N N -0.558 118.232 118.700 0.150 0.000 2.598 3162 N HA 0.602 5.343 4.740 0.002 0.000 0.263 3162 N C -1.568 174.054 175.510 0.186 0.000 1.254 3162 N CA -0.566 52.582 53.050 0.164 0.000 0.863 3162 N CB 1.578 40.178 38.487 0.188 0.000 1.586 3162 N HN -0.011 nan 8.380 nan 0.000 0.491 3163 L N 1.530 122.847 121.223 0.156 0.000 2.393 3163 L HA 0.729 5.070 4.340 0.002 0.000 0.260 3163 L C -0.973 175.911 176.870 0.023 0.000 1.002 3163 L CA -0.989 53.916 54.840 0.109 0.000 0.818 3163 L CB 2.123 44.217 42.059 0.057 0.000 1.369 3163 L HN 0.300 nan 8.230 nan 0.000 0.412 3164 V N 1.694 121.562 119.914 -0.077 0.000 2.962 3164 V HA 0.592 4.713 4.120 0.002 0.000 0.313 3164 V C -1.052 174.922 176.094 -0.200 0.000 1.099 3164 V CA -0.504 61.650 62.300 -0.243 0.000 0.971 3164 V CB 2.661 34.122 31.823 -0.604 0.000 1.028 3164 V HN 0.395 nan 8.190 nan 0.000 0.430 3165 V N 4.726 124.511 119.914 -0.215 0.000 2.328 3165 V HA 0.389 4.510 4.120 0.002 0.000 0.278 3165 V C -0.356 175.525 176.094 -0.356 0.000 1.021 3165 V CA -0.463 61.640 62.300 -0.328 0.000 0.838 3165 V CB 1.357 32.900 31.823 -0.467 0.000 0.999 3165 V HN 0.906 nan 8.190 nan 0.000 0.447 3166 D N 4.031 124.253 120.400 -0.297 0.000 2.441 3166 D HA 0.236 4.878 4.640 0.002 0.000 0.221 3166 D C 0.705 176.889 176.300 -0.193 0.000 1.156 3166 D CA -0.363 53.536 54.000 -0.169 0.000 0.896 3166 D CB 0.555 41.282 40.800 -0.123 0.000 1.028 3166 D HN 0.395 nan 8.370 nan 0.000 0.509 3167 F N 1.982 121.886 119.950 -0.076 0.000 2.494 3167 F HA -0.018 4.511 4.527 0.003 0.000 0.298 3167 F C 2.243 178.006 175.800 -0.062 0.000 1.106 3167 F CA 0.480 58.432 58.000 -0.081 0.000 1.452 3167 F CB 0.010 38.944 39.000 -0.109 0.000 1.085 3167 F HN 0.289 nan 8.300 nan 0.000 0.569 3168 R N -0.195 120.356 120.500 0.085 0.000 2.193 3168 R HA -0.138 4.203 4.340 0.002 0.000 0.229 3168 R C 2.475 178.790 176.300 0.026 0.000 1.110 3168 R CA 1.281 57.419 56.100 0.062 0.000 0.988 3168 R CB -0.550 29.796 30.300 0.078 0.000 0.871 3168 R HN 0.361 nan 8.270 nan 0.000 0.458 3169 S N 0.666 116.351 115.700 -0.025 0.000 2.399 3169 S HA -0.124 4.348 4.470 0.002 0.000 0.231 3169 S C 1.853 176.419 174.600 -0.057 0.000 1.022 3169 S CA 0.768 58.932 58.200 -0.060 0.000 0.983 3169 S CB -0.176 62.953 63.200 -0.120 0.000 0.803 3169 S HN 0.058 nan 8.310 nan 0.000 0.480 3170 L N 2.852 124.052 121.223 -0.038 0.000 1.955 3170 L HA 0.021 4.362 4.340 0.002 0.000 0.213 3170 L C -0.379 176.442 176.870 -0.083 0.000 1.072 3170 L CA 2.028 56.844 54.840 -0.040 0.000 0.755 3170 L CB -1.708 40.355 42.059 0.007 0.000 0.888 3170 L HN 0.279 nan 8.230 nan 0.000 0.432 3171 P HA -0.136 nan 4.420 nan 0.000 0.222 3171 P C 1.995 179.202 177.300 -0.154 0.000 1.147 3171 P CA 1.504 64.543 63.100 -0.102 0.000 0.790 3171 P CB 0.098 31.763 31.700 -0.059 0.000 0.780 3172 I N -0.848 119.645 120.570 -0.128 0.000 2.233 3172 I HA -0.134 4.037 4.170 0.002 0.000 0.243 3172 I C 2.640 178.484 176.117 -0.454 0.000 1.093 3172 I CA 1.351 62.544 61.300 -0.179 0.000 1.380 3172 I CB -0.492 37.526 38.000 0.030 0.000 1.067 3172 I HN -0.154 nan 8.210 nan 0.000 0.413 3173 M N 0.073 119.483 119.600 -0.316 0.000 2.419 3173 M HA -0.115 4.366 4.480 0.002 0.000 0.264 3173 M C 2.037 178.021 176.300 -0.526 0.000 1.082 3173 M CA 0.952 56.017 55.300 -0.392 0.000 1.119 3173 M CB -0.241 32.316 32.600 -0.071 0.000 1.398 3173 M HN -0.044 nan 8.290 nan 0.000 0.453 3174 K N 1.129 121.307 120.400 -0.370 0.000 2.360 3174 K HA -0.122 4.199 4.320 0.002 0.000 0.201 3174 K C 1.642 178.036 176.600 -0.342 0.000 1.046 3174 K CA 1.394 57.517 56.287 -0.274 0.000 0.945 3174 K CB -0.138 32.249 32.500 -0.187 0.000 0.750 3174 K HN 0.407 nan 8.250 nan 0.000 0.464 3175 Q N -1.243 118.197 119.800 -0.600 0.000 2.170 3175 Q HA -0.131 4.210 4.340 0.002 0.000 0.203 3175 Q C 0.693 176.537 176.000 -0.260 0.000 0.976 3175 Q CA 1.762 57.256 55.803 -0.516 0.000 0.858 3175 Q CB -0.074 28.187 28.738 -0.794 0.000 0.907 3175 Q HN 0.640 nan 8.270 nan 0.000 0.433 3176 W N -2.248 119.053 121.300 0.001 0.000 2.714 3176 W HA 0.714 5.376 4.660 0.003 0.000 0.353 3176 W C -0.069 176.434 176.519 -0.027 0.000 0.999 3176 W CA -0.162 57.179 57.345 -0.006 0.000 1.629 3176 W CB 0.320 29.783 29.460 0.006 0.000 1.106 3176 W HN -0.094 nan 8.180 nan 0.000 0.545 3177 A N 0.567 123.427 122.820 0.067 0.000 2.540 3177 A HA 0.553 4.874 4.320 0.002 0.000 0.291 3177 A C -1.104 176.439 177.584 -0.068 0.000 1.083 3177 A CA -1.276 50.773 52.037 0.021 0.000 0.650 3177 A CB 0.767 19.828 19.000 0.102 0.000 1.292 3177 A HN 0.013 nan 8.150 nan 0.000 0.435 3178 K N 0.394 120.709 120.400 -0.140 0.000 2.270 3178 K HA 0.515 4.837 4.320 0.002 0.000 0.276 3178 K C -0.848 175.750 176.600 -0.004 0.000 1.023 3178 K CA -0.249 55.962 56.287 -0.127 0.000 0.955 3178 K CB 1.276 33.586 32.500 -0.317 0.000 0.975 3178 K HN 0.375 nan 8.250 nan 0.000 0.471 3179 V N 4.770 124.697 119.914 0.022 0.000 2.459 3179 V HA 0.355 4.476 4.120 0.002 0.000 0.295 3179 V C -0.090 176.054 176.094 0.083 0.000 1.029 3179 V CA -0.860 61.469 62.300 0.047 0.000 0.874 3179 V CB 1.379 33.201 31.823 -0.002 0.000 0.985 3179 V HN 0.591 nan 8.190 nan 0.000 0.438 3180 I N 3.985 124.607 120.570 0.086 0.000 2.603 3180 I HA 0.403 4.574 4.170 0.002 0.000 0.300 3180 I C -0.917 175.256 176.117 0.093 0.000 1.017 3180 I CA -0.811 60.528 61.300 0.065 0.000 1.098 3180 I CB 1.899 39.913 38.000 0.023 0.000 1.279 3180 I HN 0.681 nan 8.210 nan 0.000 0.437 3181 Y N 4.430 124.744 120.300 0.024 0.000 2.328 3181 Y HA 0.329 4.880 4.550 0.002 0.000 0.337 3181 Y C -0.133 175.808 175.900 0.068 0.000 0.966 3181 Y CA -0.890 57.229 58.100 0.032 0.000 1.136 3181 Y CB 0.889 39.410 38.460 0.100 0.000 1.170 3181 Y HN 0.484 nan 8.280 nan 0.000 0.470 3182 D N 5.202 125.184 120.400 -0.696 0.000 2.422 3182 D HA 0.240 4.882 4.640 0.002 0.000 0.227 3182 D C 0.615 176.441 176.300 -0.791 0.000 1.190 3182 D CA 0.357 54.043 54.000 -0.523 0.000 0.905 3182 D CB 1.228 41.717 40.800 -0.518 0.000 1.034 3182 D HN 0.807 nan 8.370 nan 0.000 0.507 3183 A N 2.916 125.454 122.820 -0.470 0.000 2.066 3183 A HA -0.094 4.227 4.320 0.002 0.000 0.218 3183 A C 1.939 179.508 177.584 -0.025 0.000 1.157 3183 A CA 1.676 53.602 52.037 -0.185 0.000 0.670 3183 A CB -0.239 18.871 19.000 0.182 0.000 0.804 3183 A HN 0.612 nan 8.150 nan 0.000 0.453 3184 T N -3.543 110.991 114.554 -0.033 0.000 2.953 3184 T HA -0.009 4.343 4.350 0.002 0.000 0.247 3184 T C 1.691 176.297 174.700 -0.157 0.000 1.029 3184 T CA 1.240 63.290 62.100 -0.084 0.000 1.144 3184 T CB -0.614 68.170 68.868 -0.139 0.000 0.870 3184 T HN 0.536 nan 8.240 nan 0.000 0.446 3185 H N 1.332 120.357 119.070 -0.074 0.000 2.495 3185 H HA 0.277 4.834 4.556 0.003 0.000 0.287 3185 H C 2.543 177.809 175.328 -0.102 0.000 1.033 3185 H CA 1.139 57.123 56.048 -0.105 0.000 1.307 3185 H CB -0.180 29.464 29.762 -0.197 0.000 1.401 3185 H HN 0.298 nan 8.280 nan 0.000 0.555 3186 S N 0.158 115.840 115.700 -0.030 0.000 2.419 3186 S HA -0.103 4.368 4.470 0.002 0.000 0.233 3186 S C 1.925 176.550 174.600 0.042 0.000 1.016 3186 S CA 1.209 59.393 58.200 -0.027 0.000 0.974 3186 S CB -0.104 63.066 63.200 -0.051 0.000 0.786 3186 S HN 0.466 nan 8.310 nan 0.000 0.492 3187 V N 0.430 120.386 119.914 0.071 0.000 3.542 3187 V HA 0.248 4.369 4.120 0.002 0.000 0.296 3187 V C 0.444 176.599 176.094 0.101 0.000 1.364 3187 V CA -0.496 61.876 62.300 0.120 0.000 1.118 3187 V CB -0.933 31.006 31.823 0.192 0.000 0.972 3187 V HN 0.490 nan 8.190 nan 0.000 0.430 3188 Q N 1.411 121.250 119.800 0.066 0.000 2.299 3188 Q HA 0.529 4.870 4.340 0.002 0.000 0.246 3188 Q C -0.859 175.190 176.000 0.081 0.000 0.935 3188 Q CA -0.598 55.242 55.803 0.063 0.000 0.887 3188 Q CB 1.546 30.314 28.738 0.050 0.000 1.223 3188 Q HN 0.560 nan 8.270 nan 0.000 0.439 3189 L N 3.823 125.096 121.223 0.083 0.000 2.297 3189 L HA 0.402 4.743 4.340 0.002 0.000 0.277 3189 L C -2.227 174.698 176.870 0.091 0.000 1.040 3189 L CA -2.379 52.517 54.840 0.093 0.000 0.867 3189 L CB 1.083 43.197 42.059 0.093 0.000 1.244 3189 L HN 0.523 nan 8.230 nan 0.000 0.433 3190 P HA -0.077 nan 4.420 nan 0.000 0.259 3190 P C 1.069 178.425 177.300 0.093 0.000 1.163 3190 P CA 0.765 63.932 63.100 0.112 0.000 0.760 3190 P CB 0.625 32.410 31.700 0.142 0.000 0.762 3191 G N 3.442 112.290 108.800 0.079 0.000 2.280 3191 G HA2 -0.349 3.613 3.960 0.002 0.000 0.282 3191 G HA3 -0.349 3.613 3.960 0.002 0.000 0.282 3191 G C 1.386 176.315 174.900 0.049 0.000 1.000 3191 G CA 0.620 45.752 45.100 0.055 0.000 0.751 3191 G HN 0.739 nan 8.290 nan 0.000 0.515 3192 G N -0.629 108.207 108.800 0.060 0.000 2.485 3192 G HA2 0.040 4.002 3.960 0.002 0.000 0.221 3192 G HA3 0.040 4.002 3.960 0.002 0.000 0.221 3192 G C 1.115 176.042 174.900 0.045 0.000 1.115 3192 G CA 1.246 46.381 45.100 0.058 0.000 0.751 3192 G HN 0.627 nan 8.290 nan 0.000 0.567 3193 L N 0.408 121.655 121.223 0.040 0.000 3.017 3193 L HA 0.436 4.778 4.340 0.002 0.000 0.255 3193 L C 1.750 178.637 176.870 0.028 0.000 1.247 3193 L CA 0.384 55.243 54.840 0.032 0.000 1.038 3193 L CB 0.232 42.309 42.059 0.031 0.000 1.380 3193 L HN 0.341 nan 8.230 nan 0.000 0.548 3194 G N 0.836 109.651 108.800 0.025 0.000 5.206 3194 G HA2 -0.454 3.508 3.960 0.002 0.000 0.328 3194 G HA3 -0.454 3.508 3.960 0.002 0.000 0.328 3194 G C 1.048 175.960 174.900 0.019 0.000 1.382 3194 G CA 0.600 45.711 45.100 0.017 0.000 0.994 3194 G HN 0.449 nan 8.290 nan 0.000 0.800 3195 D N 1.701 122.117 120.400 0.026 0.000 2.323 3195 D HA 0.135 4.777 4.640 0.002 0.000 0.209 3195 D C 0.944 177.265 176.300 0.035 0.000 0.973 3195 D CA 1.179 55.198 54.000 0.032 0.000 0.874 3195 D CB 0.197 41.026 40.800 0.049 0.000 0.930 3195 D HN 0.620 nan 8.370 nan 0.000 0.521 3196 K N -0.431 119.991 120.400 0.037 0.000 2.509 3196 K HA 0.439 4.760 4.320 0.002 0.000 0.266 3196 K C -0.857 175.769 176.600 0.043 0.000 0.987 3196 K CA -0.796 55.516 56.287 0.042 0.000 0.868 3196 K CB 2.328 34.852 32.500 0.041 0.000 1.421 3196 K HN -0.210 nan 8.250 nan 0.000 0.444 3197 S N -0.139 115.590 115.700 0.049 0.000 2.632 3197 S HA 0.491 4.962 4.470 0.002 0.000 0.267 3197 S C 0.166 174.793 174.600 0.046 0.000 1.276 3197 S CA -0.612 57.621 58.200 0.055 0.000 0.998 3197 S CB 1.330 64.569 63.200 0.065 0.000 0.953 3197 S HN 0.700 nan 8.310 nan 0.000 0.547 3198 G N -0.670 108.161 108.800 0.052 0.000 2.990 3198 G HA2 0.824 4.785 3.960 0.002 0.000 0.208 3198 G HA3 0.824 4.785 3.960 0.002 0.000 0.208 3198 G C -0.222 174.708 174.900 0.051 0.000 1.334 3198 G CA -0.387 44.741 45.100 0.047 0.000 1.024 3198 G HN 1.058 nan 8.290 nan 0.000 0.574 3199 G N -1.955 106.880 108.800 0.057 0.000 2.338 3199 G HA2 0.463 4.424 3.960 0.002 0.000 0.295 3199 G HA3 0.463 4.424 3.960 0.002 0.000 0.295 3199 G C -1.299 173.649 174.900 0.080 0.000 1.461 3199 G CA -0.810 44.331 45.100 0.068 0.000 0.817 3199 G HN 0.568 nan 8.290 nan 0.000 0.556 3200 M N 1.390 121.059 119.600 0.116 0.000 1.949 3200 M HA 0.325 4.806 4.480 0.002 0.000 0.234 3200 M C 1.171 177.499 176.300 0.046 0.000 0.855 3200 M CA -0.643 54.718 55.300 0.101 0.000 0.800 3200 M CB 1.962 34.734 32.600 0.286 0.000 1.697 3200 M HN 0.629 nan 8.290 nan 0.000 0.357 3201 R N 1.901 122.396 120.500 -0.008 0.000 2.211 3201 R HA -0.150 4.191 4.340 0.002 0.000 0.240 3201 R C 1.807 178.076 176.300 -0.052 0.000 1.144 3201 R CA 1.849 57.943 56.100 -0.010 0.000 0.992 3201 R CB 0.225 30.512 30.300 -0.021 0.000 0.869 3201 R HN 0.690 nan 8.270 nan 0.000 0.462 3202 E N -0.475 119.599 120.200 -0.209 0.000 2.409 3202 E HA -0.187 4.164 4.350 0.002 0.000 0.198 3202 E C 0.794 177.191 176.600 -0.338 0.000 1.024 3202 E CA 1.035 57.239 56.400 -0.327 0.000 0.861 3202 E CB -0.192 29.193 29.700 -0.525 0.000 0.788 3202 E HN 0.476 nan 8.360 nan 0.000 0.521 3203 F N 0.372 120.374 119.950 0.088 0.000 2.678 3203 F HA 0.324 4.852 4.527 0.002 0.000 0.305 3203 F C 2.008 177.894 175.800 0.143 0.000 1.090 3203 F CA -0.546 57.513 58.000 0.099 0.000 1.272 3203 F CB 0.154 39.206 39.000 0.087 0.000 1.060 3203 F HN -0.133 nan 8.300 nan 0.000 0.576 3204 I N 0.073 120.807 120.570 0.273 0.000 2.113 3204 I HA -0.353 3.818 4.170 0.002 0.000 0.238 3204 I C 2.462 178.790 176.117 0.352 0.000 1.070 3204 I CA 1.888 63.351 61.300 0.271 0.000 1.332 3204 I CB -0.427 37.677 38.000 0.174 0.000 1.044 3204 I HN 0.201 nan 8.210 nan 0.000 0.402 3205 F N 2.712 122.734 119.950 0.120 0.000 2.075 3205 F HA -0.155 4.373 4.527 0.002 0.000 0.297 3205 F C -0.260 175.602 175.800 0.102 0.000 1.113 3205 F CA 1.183 59.242 58.000 0.098 0.000 1.218 3205 F CB -1.112 37.922 39.000 0.057 0.000 0.984 3205 F HN -0.001 nan 8.300 nan 0.000 0.472 3206 P HA -0.219 nan 4.420 nan 0.000 0.216 3206 P C 1.783 179.084 177.300 0.001 0.000 1.153 3206 P CA 1.711 64.775 63.100 -0.059 0.000 0.858 3206 P CB -0.336 31.395 31.700 0.051 0.000 0.789 3207 L N -1.388 119.929 121.223 0.156 0.000 2.275 3207 L HA -0.061 4.281 4.340 0.002 0.000 0.215 3207 L C 2.751 179.688 176.870 0.112 0.000 1.119 3207 L CA 0.773 55.723 54.840 0.184 0.000 0.790 3207 L CB -0.584 41.703 42.059 0.379 0.000 0.919 3207 L HN -0.099 nan 8.230 nan 0.000 0.443 3208 I N -0.405 120.299 120.570 0.225 0.000 2.286 3208 I HA -0.234 3.938 4.170 0.002 0.000 0.245 3208 I C 2.705 178.865 176.117 0.071 0.000 1.104 3208 I CA 1.026 62.480 61.300 0.258 0.000 1.397 3208 I CB -0.138 38.109 38.000 0.412 0.000 1.072 3208 I HN 0.220 nan 8.210 nan 0.000 0.417 3209 R N 0.710 121.198 120.500 -0.020 0.000 2.081 3209 R HA -0.158 4.184 4.340 0.002 0.000 0.235 3209 R C 2.402 178.595 176.300 -0.178 0.000 1.131 3209 R CA 1.495 57.522 56.100 -0.122 0.000 0.960 3209 R CB -0.503 29.637 30.300 -0.266 0.000 0.856 3209 R HN 0.352 nan 8.270 nan 0.000 0.436 3210 A N 1.580 124.232 122.820 -0.281 0.000 1.858 3210 A HA -0.145 4.176 4.320 0.002 0.000 0.216 3210 A C 2.454 179.750 177.584 -0.480 0.000 1.190 3210 A CA 1.762 53.488 52.037 -0.518 0.000 0.617 3210 A CB -0.806 17.634 19.000 -0.934 0.000 0.827 3210 A HN 0.392 nan 8.150 nan 0.000 0.443 3211 A N -0.077 122.542 122.820 -0.336 0.000 1.892 3211 A HA -0.129 4.192 4.320 0.002 0.000 0.218 3211 A C 2.336 179.895 177.584 -0.041 0.000 1.188 3211 A CA 2.898 54.859 52.037 -0.126 0.000 0.631 3211 A CB -1.429 17.365 19.000 -0.343 0.000 0.822 3211 A HN 1.184 nan 8.150 nan 0.000 0.447 3212 V N -2.654 117.256 119.914 -0.008 0.000 2.548 3212 V HA 0.058 4.179 4.120 0.002 0.000 0.249 3212 V C 2.524 178.669 176.094 0.084 0.000 1.055 3212 V CA 1.620 63.948 62.300 0.047 0.000 1.065 3212 V CB -1.456 30.365 31.823 -0.004 0.000 0.681 3212 V HN 0.534 nan 8.190 nan 0.000 0.462 3213 A N 0.363 123.183 122.820 0.001 0.000 1.930 3213 A HA -0.018 4.304 4.320 0.002 0.000 0.217 3213 A C 2.355 179.990 177.584 0.085 0.000 1.175 3213 A CA 1.930 53.990 52.037 0.039 0.000 0.627 3213 A CB -0.666 18.287 19.000 -0.079 0.000 0.815 3213 A HN 0.397 nan 8.150 nan 0.000 0.443 3214 V N -0.883 119.004 119.914 -0.046 0.000 2.323 3214 V HA 0.262 4.384 4.120 0.002 0.000 0.244 3214 V C 1.323 177.316 176.094 -0.169 0.000 1.041 3214 V CA 1.525 63.788 62.300 -0.062 0.000 1.025 3214 V CB -0.982 30.801 31.823 -0.067 0.000 0.656 3214 V HN 1.230 nan 8.190 nan 0.000 0.451 3215 G N -0.384 108.242 108.800 -0.290 0.000 3.305 3215 G HA2 0.117 4.078 3.960 0.002 0.000 0.649 3215 G HA3 0.117 4.078 3.960 0.002 0.000 0.649 3215 G C -0.787 173.905 174.900 -0.346 0.000 1.255 3215 G CA -0.632 43.994 45.100 -0.790 0.000 1.137 3215 G HN 0.987 nan 8.290 nan 0.000 0.535 3216 C N 0.355 119.575 119.300 -0.135 0.000 3.291 3216 C HA 0.859 5.320 4.460 0.002 0.000 0.316 3216 C C 0.588 175.673 174.990 0.158 0.000 1.391 3216 C CA -0.614 58.425 59.018 0.035 0.000 1.394 3216 C CB 1.919 29.741 27.740 0.137 0.000 1.744 3216 C HN 0.622 nan 8.230 nan 0.000 0.461 3217 D N 0.370 120.820 120.400 0.083 0.000 2.350 3217 D HA 0.389 5.031 4.640 0.002 0.000 0.213 3217 D C 0.816 176.940 176.300 -0.294 0.000 1.031 3217 D CA 1.407 55.433 54.000 0.044 0.000 0.861 3217 D CB 0.821 41.648 40.800 0.044 0.000 0.926 3217 D HN 1.100 nan 8.370 nan 0.000 0.520 3218 G N 0.015 108.548 108.800 -0.445 0.000 2.328 3218 G HA2 0.390 4.351 3.960 0.002 0.000 0.295 3218 G HA3 0.390 4.351 3.960 0.002 0.000 0.295 3218 G C -1.540 173.155 174.900 -0.342 0.000 1.413 3218 G CA -0.415 44.049 45.100 -1.061 0.000 0.817 3218 G HN 0.067 nan 8.290 nan 0.000 0.546 3219 V N -2.192 117.571 119.914 -0.252 0.000 2.823 3219 V HA 0.884 5.006 4.120 0.002 0.000 0.312 3219 V C -1.094 175.029 176.094 0.049 0.000 1.072 3219 V CA -1.232 61.124 62.300 0.094 0.000 0.937 3219 V CB 1.833 33.831 31.823 0.291 0.000 1.013 3219 V HN 1.214 nan 8.190 nan 0.000 0.430 3220 F N 5.115 125.013 119.950 -0.087 0.000 2.411 3220 F HA 0.864 5.392 4.527 0.002 0.000 0.352 3220 F C -0.350 175.399 175.800 -0.085 0.000 1.123 3220 F CA -0.975 56.958 58.000 -0.111 0.000 1.044 3220 F CB 1.593 40.513 39.000 -0.133 0.000 1.135 3220 F HN 0.594 nan 8.300 nan 0.000 0.461 3221 M N 5.882 125.365 119.600 -0.196 0.000 2.263 3221 M HA 0.317 4.798 4.480 0.002 0.000 0.295 3221 M C -1.051 175.100 176.300 -0.249 0.000 1.028 3221 M CA -0.541 54.696 55.300 -0.104 0.000 0.921 3221 M CB 2.418 34.986 32.600 -0.053 0.000 1.601 3221 M HN 0.506 nan 8.290 nan 0.000 0.440 3222 E N 1.610 121.727 120.200 -0.138 0.000 2.227 3222 E HA 0.461 4.813 4.350 0.002 0.000 0.282 3222 E C -0.604 175.940 176.600 -0.092 0.000 1.015 3222 E CA -0.269 56.041 56.400 -0.150 0.000 0.823 3222 E CB 2.278 31.931 29.700 -0.078 0.000 1.081 3222 E HN 0.502 nan 8.360 nan 0.000 0.396 3223 T N 1.773 116.273 114.554 -0.091 0.000 2.906 3223 T HA 0.315 4.666 4.350 0.002 0.000 0.295 3223 T C -1.607 173.113 174.700 0.033 0.000 1.075 3223 T CA -0.579 61.502 62.100 -0.032 0.000 1.005 3223 T CB 1.390 70.226 68.868 -0.053 0.000 1.136 3223 T HN 0.462 nan 8.240 nan 0.000 0.498 3224 H N 2.059 121.101 119.070 -0.047 0.000 3.085 3224 H HA 0.325 4.883 4.556 0.002 0.000 0.356 3224 H C -2.550 172.764 175.328 -0.023 0.000 1.178 3224 H CA -1.404 54.625 56.048 -0.031 0.000 1.214 3224 H CB 2.487 32.230 29.762 -0.031 0.000 1.881 3224 H HN 0.330 nan 8.280 nan 0.000 0.538 3225 P HA -0.092 nan 4.420 nan 0.000 0.216 3225 P C -0.645 176.779 177.300 0.206 0.000 1.153 3225 P CA 1.521 64.680 63.100 0.099 0.000 0.858 3225 P CB 0.415 32.117 31.700 0.003 0.000 0.789 3226 E N -2.354 118.112 120.200 0.443 0.000 2.914 3226 E HA 0.159 4.510 4.350 0.002 0.000 0.246 3226 E C -2.219 174.290 176.600 -0.152 0.000 1.146 3226 E CA -1.677 54.800 56.400 0.128 0.000 0.803 3226 E CB 1.111 30.860 29.700 0.082 0.000 1.409 3226 E HN 0.068 nan 8.360 nan 0.000 0.392 3227 P HA -0.321 nan 4.420 nan 0.000 0.217 3227 P C 1.229 178.367 177.300 -0.269 0.000 1.158 3227 P CA 1.582 64.532 63.100 -0.251 0.000 0.887 3227 P CB 0.153 31.800 31.700 -0.087 0.000 0.792 3228 E N 0.288 120.391 120.200 -0.163 0.000 2.273 3228 E HA -0.212 4.139 4.350 0.002 0.000 0.198 3228 E C 1.143 177.653 176.600 -0.149 0.000 1.002 3228 E CA 1.188 57.514 56.400 -0.122 0.000 0.828 3228 E CB -0.716 28.941 29.700 -0.073 0.000 0.747 3228 E HN 0.323 nan 8.360 nan 0.000 0.491 3229 K N 0.600 120.867 120.400 -0.221 0.000 2.372 3229 K HA 0.296 4.618 4.320 0.002 0.000 0.200 3229 K C 0.324 176.757 176.600 -0.277 0.000 1.022 3229 K CA 0.075 56.247 56.287 -0.192 0.000 1.125 3229 K CB 0.852 33.288 32.500 -0.106 0.000 0.855 3229 K HN 0.115 nan 8.250 nan 0.000 0.524 3230 A N 1.086 123.647 122.820 -0.433 0.000 2.483 3230 A HA 0.083 4.405 4.320 0.002 0.000 0.238 3230 A C 0.910 178.398 177.584 -0.159 0.000 1.070 3230 A CA -0.019 51.809 52.037 -0.348 0.000 0.770 3230 A CB 0.123 18.941 19.000 -0.303 0.000 1.008 3230 A HN 0.309 nan 8.150 nan 0.000 0.497 3231 L N 1.243 122.383 121.223 -0.139 0.000 2.591 3231 L HA 0.119 4.461 4.340 0.002 0.000 0.228 3231 L C 0.532 177.423 176.870 0.034 0.000 1.133 3231 L CA 0.787 55.527 54.840 -0.167 0.000 0.880 3231 L CB -0.543 41.128 42.059 -0.647 0.000 1.033 3231 L HN 0.807 nan 8.230 nan 0.000 0.450 3232 S N -2.617 113.113 115.700 0.050 0.000 2.548 3232 S HA 0.254 4.726 4.470 0.002 0.000 0.278 3232 S C -0.526 174.099 174.600 0.043 0.000 1.150 3232 S CA -0.906 57.349 58.200 0.092 0.000 0.907 3232 S CB 1.684 64.985 63.200 0.169 0.000 1.108 3232 S HN 0.179 nan 8.310 nan 0.000 0.459 3233 D N 0.717 121.135 120.400 0.030 0.000 2.708 3233 D HA -0.207 4.435 4.640 0.002 0.000 0.236 3233 D C 1.289 177.569 176.300 -0.034 0.000 1.146 3233 D CA 1.022 55.020 54.000 -0.004 0.000 0.662 3233 D CB -1.235 39.550 40.800 -0.025 0.000 1.059 3233 D HN 0.882 nan 8.370 nan 0.000 0.428 3234 A N 0.525 123.321 122.820 -0.041 0.000 1.908 3234 A HA -0.128 4.193 4.320 0.002 0.000 0.218 3234 A C 0.051 177.597 177.584 -0.064 0.000 1.181 3234 A CA 1.591 53.580 52.037 -0.079 0.000 0.627 3234 A CB -0.763 18.187 19.000 -0.083 0.000 0.818 3234 A HN 0.344 nan 8.150 nan 0.000 0.445 3235 P HA -0.015 nan 4.420 nan 0.000 0.245 3235 P C 0.722 178.009 177.300 -0.023 0.000 1.212 3235 P CA 1.734 64.819 63.100 -0.026 0.000 0.774 3235 P CB -0.008 31.688 31.700 -0.006 0.000 0.999 3236 T N -4.875 109.656 114.554 -0.039 0.000 2.954 3236 T HA 0.404 4.755 4.350 0.002 0.000 0.252 3236 T C 1.030 175.695 174.700 -0.058 0.000 0.983 3236 T CA 0.054 62.126 62.100 -0.048 0.000 0.941 3236 T CB -0.426 68.390 68.868 -0.086 0.000 1.141 3236 T HN 0.060 nan 8.240 nan 0.000 0.500 3237 A N 2.066 124.851 122.820 -0.058 0.000 2.540 3237 A HA 0.549 4.870 4.320 0.002 0.000 0.239 3237 A C -0.008 177.561 177.584 -0.024 0.000 1.061 3237 A CA -0.372 51.641 52.037 -0.040 0.000 0.758 3237 A CB -0.220 18.770 19.000 -0.018 0.000 0.991 3237 A HN 0.543 nan 8.150 nan 0.000 0.502 3238 L N 4.310 125.522 121.223 -0.017 0.000 2.334 3238 L HA 0.520 4.862 4.340 0.002 0.000 0.277 3238 L C -2.278 174.590 176.870 -0.003 0.000 1.075 3238 L CA -1.830 53.001 54.840 -0.015 0.000 0.804 3238 L CB 1.095 43.141 42.059 -0.023 0.000 1.174 3238 L HN 0.370 nan 8.230 nan 0.000 0.438 3239 P HA -0.012 nan 4.420 nan 0.000 0.265 3239 P C 0.363 177.662 177.300 -0.002 0.000 1.193 3239 P CA -0.121 62.982 63.100 0.006 0.000 0.765 3239 P CB 0.617 32.313 31.700 -0.007 0.000 0.823 3240 L N 4.483 125.712 121.223 0.010 0.000 2.042 3240 L HA -0.226 4.115 4.340 0.002 0.000 0.210 3240 L C 2.046 178.910 176.870 -0.010 0.000 1.076 3240 L CA 2.465 57.301 54.840 -0.006 0.000 0.749 3240 L CB -1.428 40.624 42.059 -0.012 0.000 0.893 3240 L HN 0.395 nan 8.230 nan 0.000 0.432 3241 S N -1.816 113.880 115.700 -0.007 0.000 2.469 3241 S HA -0.219 4.252 4.470 0.002 0.000 0.238 3241 S C 1.725 176.314 174.600 -0.017 0.000 0.998 3241 S CA 1.158 59.353 58.200 -0.008 0.000 0.957 3241 S CB -0.546 62.651 63.200 -0.006 0.000 0.764 3241 S HN 0.702 nan 8.310 nan 0.000 0.514 3242 Q N -0.299 119.482 119.800 -0.032 0.000 2.408 3242 Q HA 0.284 4.626 4.340 0.002 0.000 0.205 3242 Q C 1.761 177.715 176.000 -0.077 0.000 0.919 3242 Q CA 0.012 55.776 55.803 -0.065 0.000 0.932 3242 Q CB -0.161 28.525 28.738 -0.087 0.000 1.058 3242 Q HN 0.433 nan 8.270 nan 0.000 0.517 3243 L N 1.697 122.897 121.223 -0.038 0.000 2.081 3243 L HA -0.232 4.110 4.340 0.002 0.000 0.212 3243 L C 2.138 179.015 176.870 0.011 0.000 1.080 3243 L CA 1.910 56.740 54.840 -0.016 0.000 0.754 3243 L CB -0.346 41.721 42.059 0.014 0.000 0.893 3243 L HN 0.227 nan 8.230 nan 0.000 0.433 3244 E N -1.155 119.072 120.200 0.046 0.000 2.047 3244 E HA -0.167 4.185 4.350 0.002 0.000 0.191 3244 E C 2.086 178.728 176.600 0.071 0.000 0.987 3244 E CA 1.009 57.486 56.400 0.128 0.000 0.799 3244 E CB -0.400 29.386 29.700 0.144 0.000 0.752 3244 E HN 0.585 nan 8.360 nan 0.000 0.449 3245 G N 1.546 110.343 108.800 -0.005 0.000 2.422 3245 G HA2 -0.204 3.757 3.960 0.002 0.000 0.218 3245 G HA3 -0.204 3.757 3.960 0.002 0.000 0.218 3245 G C 1.544 176.360 174.900 -0.140 0.000 1.146 3245 G CA 0.679 45.750 45.100 -0.049 0.000 0.769 3245 G HN 0.198 nan 8.290 nan 0.000 0.547 3246 I N 1.156 121.581 120.570 -0.240 0.000 2.179 3246 I HA -0.080 4.091 4.170 0.002 0.000 0.242 3246 I C 2.828 178.872 176.117 -0.122 0.000 1.088 3246 I CA 0.793 61.904 61.300 -0.314 0.000 1.357 3246 I CB -1.074 36.751 38.000 -0.293 0.000 1.051 3246 I HN 0.180 nan 8.210 nan 0.000 0.409 3247 I N 0.695 121.184 120.570 -0.135 0.000 2.208 3247 I HA -0.302 3.870 4.170 0.002 0.000 0.245 3247 I C 2.585 178.496 176.117 -0.344 0.000 1.097 3247 I CA 1.423 62.576 61.300 -0.245 0.000 1.363 3247 I CB -0.346 37.430 38.000 -0.373 0.000 1.051 3247 I HN 0.222 nan 8.210 nan 0.000 0.413 3248 E N 1.654 121.706 120.200 -0.245 0.000 2.051 3248 E HA -0.209 4.142 4.350 0.002 0.000 0.192 3248 E C 2.120 178.704 176.600 -0.026 0.000 0.991 3248 E CA 1.829 58.174 56.400 -0.091 0.000 0.799 3248 E CB -0.237 29.533 29.700 0.116 0.000 0.748 3248 E HN 0.391 nan 8.360 nan 0.000 0.449 3249 A N 1.339 124.178 122.820 0.032 0.000 1.883 3249 A HA -0.177 4.144 4.320 0.002 0.000 0.217 3249 A C 2.383 180.005 177.584 0.063 0.000 1.186 3249 A CA 2.036 54.148 52.037 0.123 0.000 0.624 3249 A CB -1.108 18.112 19.000 0.367 0.000 0.822 3249 A HN 0.526 nan 8.150 nan 0.000 0.444 3250 I N -2.319 118.265 120.570 0.023 0.000 2.394 3250 I HA -0.159 4.012 4.170 0.002 0.000 0.251 3250 I C 2.160 178.160 176.117 -0.195 0.000 1.136 3250 I CA 1.098 62.357 61.300 -0.068 0.000 1.425 3250 I CB -0.628 37.328 38.000 -0.074 0.000 1.079 3250 I HN 0.197 nan 8.210 nan 0.000 0.425 3251 L N 1.145 122.251 121.223 -0.194 0.000 2.093 3251 L HA -0.128 4.213 4.340 0.002 0.000 0.208 3251 L C 2.736 179.542 176.870 -0.107 0.000 1.085 3251 L CA 1.493 56.219 54.840 -0.190 0.000 0.755 3251 L CB -0.572 41.404 42.059 -0.137 0.000 0.904 3251 L HN 0.301 nan 8.230 nan 0.000 0.435 3252 E N 0.336 120.503 120.200 -0.055 0.000 2.072 3252 E HA -0.183 4.168 4.350 0.002 0.000 0.191 3252 E C 2.271 178.845 176.600 -0.043 0.000 0.985 3252 E CA 1.093 57.476 56.400 -0.027 0.000 0.801 3252 E CB -0.057 29.646 29.700 0.006 0.000 0.750 3252 E HN 0.496 nan 8.360 nan 0.000 0.452 3253 I N 0.906 121.447 120.570 -0.048 0.000 2.252 3253 I HA -0.232 3.940 4.170 0.002 0.000 0.245 3253 I C 2.771 178.851 176.117 -0.062 0.000 1.102 3253 I CA 0.872 62.143 61.300 -0.047 0.000 1.385 3253 I CB -0.202 37.772 38.000 -0.044 0.000 1.064 3253 I HN 0.021 nan 8.210 nan 0.000 0.414 3254 R N 1.140 121.576 120.500 -0.106 0.000 2.073 3254 R HA -0.254 4.087 4.340 0.002 0.000 0.234 3254 R C 2.257 178.470 176.300 -0.145 0.000 1.134 3254 R CA 1.908 57.938 56.100 -0.116 0.000 0.952 3254 R CB -0.168 29.985 30.300 -0.244 0.000 0.850 3254 R HN 0.142 nan 8.270 nan 0.000 0.433 3255 E N 0.043 120.169 120.200 -0.123 0.000 2.097 3255 E HA -0.181 4.170 4.350 0.002 0.000 0.196 3255 E C 1.746 178.264 176.600 -0.136 0.000 1.000 3255 E CA 1.613 57.944 56.400 -0.115 0.000 0.804 3255 E CB -0.328 29.329 29.700 -0.071 0.000 0.740 3255 E HN 0.256 nan 8.360 nan 0.000 0.454 3256 V N -0.378 119.476 119.914 -0.099 0.000 2.446 3256 V HA 0.042 4.164 4.120 0.002 0.000 0.244 3256 V C 2.020 178.072 176.094 -0.070 0.000 1.039 3256 V CA 1.733 63.991 62.300 -0.069 0.000 1.045 3256 V CB -0.269 31.552 31.823 -0.003 0.000 0.681 3256 V HN 0.378 nan 8.190 nan 0.000 0.459 3257 A N 0.431 123.213 122.820 -0.063 0.000 2.015 3257 A HA -0.132 4.189 4.320 0.002 0.000 0.219 3257 A C 2.472 179.772 177.584 -0.475 0.000 1.163 3257 A CA 1.975 54.000 52.037 -0.021 0.000 0.646 3257 A CB -0.849 18.199 19.000 0.080 0.000 0.806 3257 A HN 0.873 nan 8.150 nan 0.000 0.448 3258 S N 1.136 116.340 115.700 -0.827 0.000 2.440 3258 S HA -0.218 4.254 4.470 0.002 0.000 0.238 3258 S C 1.662 175.771 174.600 -0.818 0.000 1.010 3258 S CA 1.386 58.734 58.200 -1.419 0.000 0.972 3258 S CB -0.517 62.249 63.200 -0.725 0.000 0.774 3258 S HN 0.795 nan 8.310 nan 0.000 0.501 3259 K N -0.066 119.949 120.400 -0.642 0.000 2.525 3259 K HA 0.025 4.346 4.320 0.002 0.000 0.192 3259 K C 0.385 176.538 176.600 -0.745 0.000 1.029 3259 K CA 0.545 56.444 56.287 -0.645 0.000 1.029 3259 K CB -0.365 31.712 32.500 -0.705 0.000 0.814 3259 K HN 0.597 nan 8.250 nan 0.000 0.503 3260 Y N -0.379 119.811 120.300 -0.184 0.000 2.471 3260 Y HA 0.223 4.774 4.550 0.002 0.000 0.249 3260 Y C 0.006 175.950 175.900 0.073 0.000 1.116 3260 Y CA -1.126 56.944 58.100 -0.051 0.000 1.240 3260 Y CB 0.354 38.792 38.460 -0.036 0.000 1.251 3260 Y HN -0.094 nan 8.280 nan 0.000 0.527 3261 Y N 2.508 122.850 120.300 0.070 0.000 2.717 3261 Y HA -0.033 4.519 4.550 0.003 0.000 0.330 3261 Y C 0.694 176.611 175.900 0.030 0.000 1.217 3261 Y CA -0.605 57.520 58.100 0.043 0.000 1.506 3261 Y CB 0.481 38.953 38.460 0.019 0.000 1.268 3261 Y HN 0.101 nan 8.280 nan 0.000 0.561 3262 E N 1.242 121.549 120.200 0.179 0.000 2.391 3262 E HA 0.122 4.474 4.350 0.002 0.000 0.255 3262 E C -0.510 176.133 176.600 0.071 0.000 1.187 3262 E CA -0.029 56.428 56.400 0.094 0.000 0.941 3262 E CB 0.467 30.198 29.700 0.051 0.000 1.010 3262 E HN 0.403 nan 8.360 nan 0.000 0.458 3263 T N 1.518 116.096 114.554 0.041 0.000 2.771 3263 T HA 0.481 4.833 4.350 0.002 0.000 0.281 3263 T C 0.450 175.152 174.700 0.003 0.000 0.982 3263 T CA -0.673 61.443 62.100 0.026 0.000 0.978 3263 T CB 0.004 68.886 68.868 0.023 0.000 0.930 3263 T HN 0.383 nan 8.240 nan 0.000 0.447 3264 I N 0.000 120.563 120.570 -0.011 0.000 2.984 3264 I HA 0.000 4.171 4.170 0.002 0.000 0.288 3264 I CA 0.000 61.279 61.300 -0.034 0.000 1.566 3264 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 3264 I HN 0.000 nan 8.210 nan 0.000 0.494