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 1tp7_1_B DATA FIRST_RESID 1 DATA SEQUENCE GQIQISKHVK DVGLPSIHTP TKTKLQPSVF YDIFPGSKEP AVLTEKDPRL DATA SEQUENCE KVDFDSALFS KYKGNTECSL NEHIQVAVAH YSAQLATLDI DPQPIAXEDS DATA SEQUENCE VFGXDGLEAL DLNTSAGYPY VTLGIKKKDL INNKTKDISK LKLALDKYDV DATA SEQUENCE DLPXITFLKD ELRKKDKIAA GKTRVIEASS INDTILFRTV YGNLFSKFHL DATA SEQUENCE NPGVVTGCAV GCDPETFWSK IPLXLDGDCI XAFDYTNYDG SIHPIWFKAL DATA SEQUENCE GXVLDNLSFN PTLINRLCNS KHIFKSTYYE VEGGVPSGCS GTSIFNSXIN DATA SEQUENCE NIIIRTLVLD AYKHIDLDKL KIIAYGDDVI FSYKYKLDXE AIAKEGQKYG DATA SEQUENCE LTITPADKSS EFKELDYGNV TFLKRGFRQD DKYKFLIHPT FPVEEIYESI DATA SEQUENCE RWTKKPSQXQ EHVLSLCHLX WHNGPEIYKD FETKIRSVSA GRALYIPPYE DATA SEQUENCE LLRHEWYEKF 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 1 G C 0.000 175.011 174.900 0.185 0.000 0.946 1 G CA 0.000 45.123 45.100 0.038 0.000 0.502 2 Q N 0.873 120.782 119.800 0.182 0.000 2.271 2 Q HA 0.579 4.913 4.340 -0.011 0.000 0.268 2 Q C -0.797 175.228 176.000 0.042 0.000 1.021 2 Q CA -0.784 55.089 55.803 0.117 0.000 0.802 2 Q CB 1.639 30.395 28.738 0.030 0.000 1.282 2 Q HN 0.210 nan 8.270 nan 0.000 0.431 3 I N 4.556 125.101 120.570 -0.042 0.000 2.436 3 I HA -0.016 4.147 4.170 -0.011 0.000 0.289 3 I C 1.157 177.246 176.117 -0.046 0.000 1.083 3 I CA -0.403 60.838 61.300 -0.098 0.000 1.372 3 I CB 0.929 38.820 38.000 -0.181 0.000 1.408 3 I HN 0.716 nan 8.210 nan 0.000 0.516 4 Q N 6.283 126.056 119.800 -0.045 0.000 1.941 4 Q HA 0.054 4.387 4.340 -0.011 0.000 0.201 4 Q C 0.647 176.644 176.000 -0.004 0.000 0.982 4 Q CA 1.453 57.238 55.803 -0.029 0.000 0.839 4 Q CB 0.104 28.817 28.738 -0.042 0.000 0.904 4 Q HN 0.766 nan 8.270 nan 0.000 0.427 5 I N -3.463 117.115 120.570 0.013 0.000 2.846 5 I HA 0.574 4.737 4.170 -0.011 0.000 0.307 5 I C -0.436 175.736 176.117 0.091 0.000 1.053 5 I CA -0.857 60.476 61.300 0.055 0.000 1.050 5 I CB 2.389 40.442 38.000 0.089 0.000 1.239 5 I HN -0.165 nan 8.210 nan 0.000 0.439 6 S N 3.401 119.163 115.700 0.103 0.000 2.386 6 S HA 0.370 4.833 4.470 -0.011 0.000 0.152 6 S C -0.548 174.115 174.600 0.105 0.000 1.511 6 S CA -0.768 57.502 58.200 0.117 0.000 1.246 6 S CB 0.120 63.337 63.200 0.028 0.000 1.338 6 S HN 0.655 nan 8.310 nan 0.000 0.409 7 K N 1.286 121.800 120.400 0.190 0.000 2.419 7 K HA 0.424 4.738 4.320 -0.011 0.000 0.246 7 K C -0.603 176.071 176.600 0.124 0.000 1.037 7 K CA -0.788 55.597 56.287 0.163 0.000 0.982 7 K CB 0.243 32.839 32.500 0.159 0.000 1.283 7 K HN 0.532 nan 8.250 nan 0.000 0.500 8 H N -0.011 119.109 119.070 0.084 0.000 2.525 8 H HA -0.011 4.539 4.556 -0.011 0.000 0.339 8 H C 1.476 176.839 175.328 0.060 0.000 1.109 8 H CA -0.164 55.930 56.048 0.076 0.000 1.352 8 H CB 0.957 30.743 29.762 0.040 0.000 1.461 8 H HN 0.373 nan 8.280 nan 0.000 0.533 9 V N 1.023 121.045 119.914 0.179 0.000 2.453 9 V HA -0.274 3.839 4.120 -0.011 0.000 0.252 9 V C 1.563 177.693 176.094 0.061 0.000 1.068 9 V CA 1.714 64.081 62.300 0.111 0.000 1.070 9 V CB -0.463 31.433 31.823 0.123 0.000 0.664 9 V HN 0.614 nan 8.190 nan 0.000 0.461 10 K N 0.838 121.298 120.400 0.100 0.000 1.985 10 K HA -0.117 4.196 4.320 -0.011 0.000 0.210 10 K C 1.969 178.579 176.600 0.016 0.000 1.047 10 K CA 1.770 58.089 56.287 0.054 0.000 0.932 10 K CB -0.578 31.952 32.500 0.049 0.000 0.716 10 K HN 0.448 nan 8.250 nan 0.000 0.439 11 D N 0.600 121.017 120.400 0.029 0.000 2.354 11 D HA -0.104 4.529 4.640 -0.011 0.000 0.216 11 D C 1.519 177.791 176.300 -0.048 0.000 0.970 11 D CA 0.985 54.983 54.000 -0.004 0.000 0.905 11 D CB 0.177 40.993 40.800 0.026 0.000 0.903 11 D HN 0.054 nan 8.370 nan 0.000 0.508 12 V N -0.838 119.021 119.914 -0.092 0.000 3.431 12 V HA 0.232 4.345 4.120 -0.011 0.000 0.253 12 V C 1.612 177.628 176.094 -0.129 0.000 1.184 12 V CA 0.658 62.847 62.300 -0.185 0.000 1.104 12 V CB 0.551 32.112 31.823 -0.436 0.000 0.799 12 V HN 0.275 nan 8.190 nan 0.000 0.462 13 G N 0.992 109.750 108.800 -0.070 0.000 2.140 13 G HA2 -0.190 3.763 3.960 -0.011 0.000 0.211 13 G HA3 -0.190 3.763 3.960 -0.011 0.000 0.211 13 G C -0.230 174.669 174.900 -0.001 0.000 1.013 13 G CA -0.040 45.044 45.100 -0.026 0.000 0.705 13 G HN 0.392 nan 8.290 nan 0.000 0.508 14 L N 0.362 121.573 121.223 -0.020 0.000 2.341 14 L HA 0.481 4.814 4.340 -0.011 0.000 0.278 14 L C -2.009 174.904 176.870 0.072 0.000 1.005 14 L CA -2.357 52.490 54.840 0.012 0.000 0.818 14 L CB 2.076 44.065 42.059 -0.117 0.000 1.259 14 L HN -0.125 nan 8.230 nan 0.000 0.418 15 P HA 0.025 nan 4.420 nan 0.000 0.268 15 P C -0.254 177.140 177.300 0.157 0.000 1.208 15 P CA 0.005 63.204 63.100 0.164 0.000 0.777 15 P CB 0.752 32.586 31.700 0.223 0.000 0.875 16 S N 1.229 117.015 115.700 0.143 0.000 2.608 16 S HA 0.297 4.760 4.470 -0.011 0.000 0.261 16 S C -0.063 174.657 174.600 0.201 0.000 1.314 16 S CA -0.353 57.930 58.200 0.139 0.000 0.992 16 S CB -0.121 63.146 63.200 0.111 0.000 0.935 16 S HN 0.184 nan 8.310 nan 0.000 0.564 17 I N 3.763 124.430 120.570 0.162 0.000 2.362 17 I HA 0.250 4.413 4.170 -0.011 0.000 0.289 17 I C -0.209 176.024 176.117 0.193 0.000 0.994 17 I CA -0.614 60.787 61.300 0.169 0.000 1.158 17 I CB 1.170 39.205 38.000 0.058 0.000 1.315 17 I HN 0.715 nan 8.210 nan 0.000 0.451 18 H N 3.140 122.300 119.070 0.150 0.000 2.782 18 H HA 0.378 4.927 4.556 -0.011 0.000 0.285 18 H C -0.343 175.097 175.328 0.186 0.000 1.093 18 H CA -0.549 55.574 56.048 0.126 0.000 1.410 18 H CB 0.738 30.558 29.762 0.096 0.000 1.439 18 H HN 0.445 nan 8.280 nan 0.000 0.469 19 T N 4.385 119.032 114.554 0.155 0.000 2.879 19 T HA 0.344 4.687 4.350 -0.011 0.000 0.290 19 T C -2.536 172.170 174.700 0.011 0.000 0.993 19 T CA -1.504 60.641 62.100 0.075 0.000 0.975 19 T CB 0.719 69.745 68.868 0.263 0.000 0.981 19 T HN 0.427 nan 8.240 nan 0.000 0.439 20 P HA 0.139 nan 4.420 nan 0.000 0.263 20 P C 0.465 177.758 177.300 -0.012 0.000 1.175 20 P CA 0.116 63.192 63.100 -0.039 0.000 0.761 20 P CB 0.605 32.258 31.700 -0.079 0.000 0.794 21 T N 0.537 115.087 114.554 -0.007 0.000 3.022 21 T HA 0.093 4.436 4.350 -0.011 0.000 0.250 21 T C 0.521 175.211 174.700 -0.016 0.000 1.060 21 T CA 0.225 62.319 62.100 -0.010 0.000 1.013 21 T CB -0.082 68.770 68.868 -0.026 0.000 0.982 21 T HN 0.150 nan 8.240 nan 0.000 0.508 22 K N 1.970 122.363 120.400 -0.012 0.000 2.182 22 K HA 0.469 4.783 4.320 -0.011 0.000 0.262 22 K C -0.159 176.439 176.600 -0.004 0.000 0.957 22 K CA -0.421 55.861 56.287 -0.008 0.000 0.842 22 K CB 1.455 33.953 32.500 -0.003 0.000 1.099 22 K HN 0.002 nan 8.250 nan 0.000 0.438 23 T N 2.540 117.094 114.554 0.001 0.000 2.926 23 T HA 0.146 4.490 4.350 -0.011 0.000 0.307 23 T C -0.055 174.654 174.700 0.015 0.000 1.059 23 T CA 0.070 62.171 62.100 0.001 0.000 1.122 23 T CB 0.272 69.135 68.868 -0.009 0.000 0.972 23 T HN 0.610 nan 8.240 nan 0.000 0.545 24 K N 4.225 124.633 120.400 0.013 0.000 2.981 24 K HA 0.327 4.640 4.320 -0.011 0.000 0.213 24 K C -0.581 176.055 176.600 0.059 0.000 1.154 24 K CA -0.114 56.191 56.287 0.029 0.000 1.111 24 K CB 0.253 32.759 32.500 0.010 0.000 0.975 24 K HN 0.453 nan 8.250 nan 0.000 0.462 25 L N 2.965 124.241 121.223 0.089 0.000 2.384 25 L HA 0.200 4.533 4.340 -0.011 0.000 0.261 25 L C -0.162 176.937 176.870 0.381 0.000 1.024 25 L CA -0.604 54.343 54.840 0.179 0.000 0.899 25 L CB 0.961 43.046 42.059 0.043 0.000 1.243 25 L HN 0.279 nan 8.230 nan 0.000 0.449 26 Q N 2.233 122.221 119.800 0.313 0.000 2.214 26 Q HA 0.572 4.905 4.340 -0.011 0.000 0.251 26 Q C -2.650 173.456 176.000 0.177 0.000 0.936 26 Q CA -2.315 53.636 55.803 0.246 0.000 0.894 26 Q CB 1.173 29.967 28.738 0.093 0.000 1.252 26 Q HN 0.168 nan 8.270 nan 0.000 0.448 27 P HA -0.080 nan 4.420 nan 0.000 0.265 27 P C -0.630 176.565 177.300 -0.175 0.000 1.193 27 P CA 0.378 63.169 63.100 -0.515 0.000 0.765 27 P CB 0.753 31.799 31.700 -1.089 0.000 0.823 28 S N 1.192 116.868 115.700 -0.041 0.000 2.707 28 S HA 0.180 4.643 4.470 -0.011 0.000 0.276 28 S C 1.394 175.983 174.600 -0.018 0.000 1.179 28 S CA -0.344 57.882 58.200 0.043 0.000 0.992 28 S CB 0.347 63.665 63.200 0.198 0.000 1.030 28 S HN 0.324 nan 8.310 nan 0.000 0.554 29 V N -2.241 117.585 119.914 -0.147 0.000 3.026 29 V HA 0.034 4.147 4.120 -0.011 0.000 0.265 29 V C 1.145 177.040 176.094 -0.332 0.000 1.121 29 V CA 1.264 63.378 62.300 -0.310 0.000 1.142 29 V CB -1.577 29.938 31.823 -0.513 0.000 0.730 29 V HN 0.775 nan 8.190 nan 0.000 0.503 30 F N -1.759 118.239 119.950 0.080 0.000 2.695 30 F HA 0.315 4.835 4.527 -0.011 0.000 0.303 30 F C 1.934 177.821 175.800 0.145 0.000 1.091 30 F CA -0.235 57.852 58.000 0.146 0.000 1.300 30 F CB -0.354 38.761 39.000 0.191 0.000 1.071 30 F HN 0.076 nan 8.300 nan 0.000 0.578 31 Y N 1.745 122.076 120.300 0.053 0.000 2.096 31 Y HA -0.324 4.219 4.550 -0.011 0.000 0.278 31 Y C 1.605 177.496 175.900 -0.015 0.000 1.192 31 Y CA 2.015 60.061 58.100 -0.090 0.000 1.143 31 Y CB -0.210 38.105 38.460 -0.242 0.000 0.963 31 Y HN -0.003 nan 8.280 nan 0.000 0.505 32 D N -0.755 119.709 120.400 0.107 0.000 2.340 32 D HA 0.084 4.717 4.640 -0.011 0.000 0.217 32 D C 1.468 177.771 176.300 0.005 0.000 1.081 32 D CA 0.271 54.282 54.000 0.019 0.000 0.842 32 D CB 0.336 41.178 40.800 0.070 0.000 0.934 32 D HN 0.386 nan 8.370 nan 0.000 0.511 33 I N -0.533 120.087 120.570 0.083 0.000 3.645 33 I HA 0.123 4.286 4.170 -0.011 0.000 0.300 33 I C 0.278 176.239 176.117 -0.260 0.000 1.260 33 I CA 0.473 61.762 61.300 -0.018 0.000 1.365 33 I CB -0.236 37.868 38.000 0.174 0.000 1.077 33 I HN -0.215 nan 8.210 nan 0.000 0.439 34 F N 1.161 121.072 119.950 -0.065 0.000 2.588 34 F HA 0.529 5.049 4.527 -0.011 0.000 0.314 34 F C -2.340 173.393 175.800 -0.112 0.000 1.069 34 F CA -2.509 55.417 58.000 -0.123 0.000 0.931 34 F CB 1.113 40.065 39.000 -0.080 0.000 1.260 34 F HN -0.297 nan 8.300 nan 0.000 0.465 35 P HA 0.497 nan 4.420 nan 0.000 0.272 35 P C -0.553 176.813 177.300 0.110 0.000 1.223 35 P CA -0.223 62.910 63.100 0.054 0.000 0.784 35 P CB 0.931 32.664 31.700 0.055 0.000 0.923 36 G N -0.807 108.035 108.800 0.071 0.000 2.387 36 G HA2 0.426 4.379 3.960 -0.011 0.000 0.294 36 G HA3 0.426 4.379 3.960 -0.011 0.000 0.294 36 G C -0.412 174.552 174.900 0.107 0.000 1.509 36 G CA -0.021 45.147 45.100 0.114 0.000 0.806 36 G HN 0.485 nan 8.290 nan 0.000 0.546 37 S N -1.472 114.317 115.700 0.147 0.000 2.648 37 S HA 0.261 4.724 4.470 -0.011 0.000 0.270 37 S C 0.253 174.943 174.600 0.149 0.000 1.034 37 S CA -0.114 58.169 58.200 0.137 0.000 1.376 37 S CB 0.204 63.459 63.200 0.091 0.000 1.227 37 S HN 0.553 nan 8.310 nan 0.000 0.676 38 K N 2.501 122.991 120.400 0.151 0.000 2.298 38 K HA 0.418 4.731 4.320 -0.011 0.000 0.280 38 K C -0.003 176.591 176.600 -0.011 0.000 1.032 38 K CA 0.053 56.374 56.287 0.057 0.000 0.958 38 K CB 0.540 33.053 32.500 0.021 0.000 0.978 38 K HN 0.625 nan 8.250 nan 0.000 0.472 39 E N 2.176 122.284 120.200 -0.154 0.000 2.392 39 E HA 0.401 4.744 4.350 -0.011 0.000 0.269 39 E C -2.888 173.449 176.600 -0.438 0.000 0.924 39 E CA -2.847 53.322 56.400 -0.384 0.000 0.784 39 E CB 1.182 30.857 29.700 -0.042 0.000 1.292 39 E HN 0.113 nan 8.360 nan 0.000 0.447 40 P HA -0.068 nan 4.420 nan 0.000 0.266 40 P C -0.791 176.420 177.300 -0.148 0.000 1.180 40 P CA 0.500 63.405 63.100 -0.326 0.000 0.765 40 P CB 0.376 31.930 31.700 -0.244 0.000 0.806 41 A N 3.395 126.161 122.820 -0.091 0.000 2.440 41 A HA 0.225 4.539 4.320 -0.011 0.000 0.251 41 A C 0.043 177.643 177.584 0.027 0.000 1.089 41 A CA -0.384 51.644 52.037 -0.016 0.000 0.779 41 A CB -0.150 18.854 19.000 0.006 0.000 1.022 41 A HN 0.399 nan 8.150 nan 0.000 0.492 42 V N 3.423 123.379 119.914 0.069 0.000 2.617 42 V HA -0.015 4.098 4.120 -0.011 0.000 0.304 42 V C 0.904 177.082 176.094 0.140 0.000 1.040 42 V CA 0.887 63.242 62.300 0.092 0.000 1.149 42 V CB 0.185 32.102 31.823 0.158 0.000 0.914 42 V HN 0.760 nan 8.190 nan 0.000 0.487 43 L N 3.673 124.918 121.223 0.036 0.000 3.184 43 L HA 0.332 4.666 4.340 -0.011 0.000 0.283 43 L C 0.452 177.228 176.870 -0.156 0.000 1.218 43 L CA 0.268 55.142 54.840 0.055 0.000 1.028 43 L CB 0.797 42.887 42.059 0.052 0.000 1.400 43 L HN 0.733 nan 8.230 nan 0.000 0.591 44 T N -1.482 112.826 114.554 -0.411 0.000 2.916 44 T HA 0.278 4.622 4.350 -0.011 0.000 0.305 44 T C 0.394 174.585 174.700 -0.847 0.000 1.119 44 T CA -0.286 61.477 62.100 -0.561 0.000 1.008 44 T CB 2.081 70.800 68.868 -0.249 0.000 1.129 44 T HN 0.065 nan 8.240 nan 0.000 0.480 45 E N 1.561 121.295 120.200 -0.776 0.000 2.110 45 E HA -0.047 4.296 4.350 -0.011 0.000 0.193 45 E C 0.320 176.818 176.600 -0.171 0.000 0.988 45 E CA 1.133 57.282 56.400 -0.418 0.000 0.804 45 E CB -0.130 29.505 29.700 -0.107 0.000 0.745 45 E HN 0.595 nan 8.360 nan 0.000 0.458 46 K N 1.410 121.716 120.400 -0.156 0.000 2.231 46 K HA 0.332 4.645 4.320 -0.011 0.000 0.275 46 K C -0.808 175.751 176.600 -0.067 0.000 1.105 46 K CA -0.310 55.931 56.287 -0.076 0.000 0.931 46 K CB 0.833 33.300 32.500 -0.055 0.000 1.296 46 K HN -0.232 nan 8.250 nan 0.000 0.446 47 D N 3.363 123.742 120.400 -0.035 0.000 2.990 47 D HA 0.211 4.844 4.640 -0.011 0.000 0.227 47 D C -2.018 174.289 176.300 0.012 0.000 1.249 47 D CA -1.988 52.004 54.000 -0.014 0.000 0.891 47 D CB 2.287 43.078 40.800 -0.015 0.000 1.647 47 D HN 0.158 nan 8.370 nan 0.000 0.530 48 P HA -0.064 nan 4.420 nan 0.000 0.216 48 P C 0.842 178.164 177.300 0.036 0.000 1.153 48 P CA 1.158 64.275 63.100 0.027 0.000 0.858 48 P CB 0.365 32.083 31.700 0.030 0.000 0.789 49 R N -1.200 119.325 120.500 0.041 0.000 2.316 49 R HA 0.093 4.426 4.340 -0.011 0.000 0.202 49 R C 0.720 177.051 176.300 0.052 0.000 1.029 49 R CA 0.163 56.292 56.100 0.048 0.000 1.018 49 R CB -0.742 29.589 30.300 0.052 0.000 0.888 49 R HN 0.222 nan 8.270 nan 0.000 0.471 50 L N 1.749 123.004 121.223 0.054 0.000 2.407 50 L HA 0.042 4.375 4.340 -0.011 0.000 0.282 50 L C 0.998 177.905 176.870 0.061 0.000 1.110 50 L CA 0.099 54.980 54.840 0.069 0.000 0.863 50 L CB 0.746 42.855 42.059 0.084 0.000 1.207 50 L HN 0.168 nan 8.230 nan 0.000 0.454 51 K N 2.288 122.723 120.400 0.059 0.000 1.967 51 K HA -0.036 4.277 4.320 -0.011 0.000 0.212 51 K C 0.810 177.442 176.600 0.053 0.000 1.044 51 K CA 0.931 57.248 56.287 0.049 0.000 0.942 51 K CB 0.087 32.613 32.500 0.044 0.000 0.726 51 K HN 0.391 nan 8.250 nan 0.000 0.440 52 V N 2.308 122.258 119.914 0.059 0.000 3.751 52 V HA -0.053 4.060 4.120 -0.011 0.000 0.274 52 V C 0.685 176.829 176.094 0.082 0.000 0.960 52 V CA -0.240 62.096 62.300 0.060 0.000 0.960 52 V CB 0.311 32.166 31.823 0.054 0.000 1.244 52 V HN 0.501 nan 8.190 nan 0.000 0.417 53 D N -1.780 118.673 120.400 0.088 0.000 2.539 53 D HA 0.144 4.777 4.640 -0.011 0.000 0.276 53 D C 0.641 177.062 176.300 0.201 0.000 1.206 53 D CA -0.371 53.705 54.000 0.127 0.000 1.081 53 D CB 1.345 42.204 40.800 0.098 0.000 1.142 53 D HN 0.231 nan 8.370 nan 0.000 0.595 54 F N 0.420 120.390 119.950 0.034 0.000 2.103 54 F HA 0.000 4.521 4.527 -0.010 0.000 0.278 54 F C 1.979 177.811 175.800 0.054 0.000 1.176 54 F CA 1.013 59.045 58.000 0.053 0.000 1.116 54 F CB -0.754 38.286 39.000 0.066 0.000 1.030 54 F HN 0.231 nan 8.300 nan 0.000 0.498 55 D N 0.313 120.700 120.400 -0.021 0.000 2.362 55 D HA -0.179 4.454 4.640 -0.011 0.000 0.215 55 D C 2.288 178.490 176.300 -0.165 0.000 0.978 55 D CA 1.349 55.227 54.000 -0.203 0.000 0.921 55 D CB -0.342 40.349 40.800 -0.182 0.000 0.895 55 D HN 0.368 nan 8.370 nan 0.000 0.494 56 S N 0.935 116.589 115.700 -0.077 0.000 2.335 56 S HA -0.091 4.372 4.470 -0.011 0.000 0.216 56 S C 2.263 176.855 174.600 -0.013 0.000 1.032 56 S CA 1.145 59.324 58.200 -0.035 0.000 1.000 56 S CB -0.381 62.816 63.200 -0.004 0.000 0.928 56 S HN 0.222 nan 8.310 nan 0.000 0.434 57 A N 1.569 124.370 122.820 -0.031 0.000 1.898 57 A HA 0.160 4.473 4.320 -0.011 0.000 0.216 57 A C 2.264 179.824 177.584 -0.041 0.000 1.181 57 A CA 1.388 53.411 52.037 -0.024 0.000 0.620 57 A CB -1.023 17.964 19.000 -0.023 0.000 0.819 57 A HN 0.517 nan 8.150 nan 0.000 0.442 58 L N -2.071 119.072 121.223 -0.133 0.000 2.189 58 L HA -0.127 4.207 4.340 -0.011 0.000 0.214 58 L C 1.497 178.408 176.870 0.068 0.000 1.097 58 L CA 1.895 56.655 54.840 -0.134 0.000 0.764 58 L CB -0.343 41.501 42.059 -0.360 0.000 0.900 58 L HN 0.371 nan 8.230 nan 0.000 0.436 59 F N -2.911 116.935 119.950 -0.174 0.000 2.706 59 F HA 0.258 4.778 4.527 -0.012 0.000 0.308 59 F C 2.290 178.134 175.800 0.074 0.000 1.095 59 F CA 0.286 58.239 58.000 -0.079 0.000 1.244 59 F CB -0.493 38.361 39.000 -0.242 0.000 1.063 59 F HN -0.086 nan 8.300 nan 0.000 0.582 60 S N 0.245 116.044 115.700 0.164 0.000 2.595 60 S HA -0.083 4.380 4.470 -0.011 0.000 0.235 60 S C 1.530 176.182 174.600 0.086 0.000 0.974 60 S CA 0.659 58.925 58.200 0.110 0.000 0.942 60 S CB -0.529 62.703 63.200 0.053 0.000 0.766 60 S HN 0.333 nan 8.310 nan 0.000 0.536 61 K N 0.434 120.881 120.400 0.079 0.000 2.522 61 K HA 0.062 4.375 4.320 -0.011 0.000 0.194 61 K C -0.828 175.607 176.600 -0.275 0.000 1.026 61 K CA 0.302 56.517 56.287 -0.119 0.000 1.119 61 K CB 0.071 32.422 32.500 -0.249 0.000 0.856 61 K HN 0.422 nan 8.250 nan 0.000 0.513 62 Y N 0.612 120.887 120.300 -0.042 0.000 2.787 62 Y HA 0.235 4.778 4.550 -0.012 0.000 0.352 62 Y C 0.686 176.579 175.900 -0.011 0.000 1.027 62 Y CA -1.024 57.057 58.100 -0.032 0.000 1.219 62 Y CB 0.700 39.132 38.460 -0.046 0.000 1.110 62 Y HN -0.155 nan 8.280 nan 0.000 0.614 63 K N 1.149 121.601 120.400 0.086 0.000 2.063 63 K HA 0.107 4.420 4.320 -0.011 0.000 0.208 63 K C 1.215 177.859 176.600 0.073 0.000 1.048 63 K CA 1.212 57.540 56.287 0.068 0.000 0.928 63 K CB 0.062 32.590 32.500 0.046 0.000 0.713 63 K HN 0.844 nan 8.250 nan 0.000 0.442 64 G N 0.070 108.915 108.800 0.075 0.000 2.240 64 G HA2 -0.082 3.872 3.960 -0.011 0.000 0.199 64 G HA3 -0.082 3.872 3.960 -0.011 0.000 0.199 64 G C -1.707 173.216 174.900 0.038 0.000 1.342 64 G CA -0.830 44.305 45.100 0.058 0.000 1.145 64 G HN 0.096 nan 8.290 nan 0.000 0.477 65 N N 0.816 119.530 118.700 0.024 0.000 2.410 65 N HA 0.552 5.285 4.740 -0.011 0.000 0.287 65 N C -0.372 175.203 175.510 0.109 0.000 1.044 65 N CA -0.273 52.792 53.050 0.025 0.000 0.881 65 N CB 1.799 40.203 38.487 -0.139 0.000 1.405 65 N HN 0.613 nan 8.380 nan 0.000 0.490 66 T N 0.964 115.626 114.554 0.180 0.000 2.903 66 T HA 0.013 4.356 4.350 -0.011 0.000 0.314 66 T C 0.541 175.336 174.700 0.159 0.000 1.078 66 T CA 0.122 62.305 62.100 0.138 0.000 1.114 66 T CB 0.754 69.691 68.868 0.115 0.000 0.987 66 T HN 0.169 nan 8.240 nan 0.000 0.548 67 E N 1.703 121.939 120.200 0.060 0.000 2.129 67 E HA 0.355 4.699 4.350 -0.011 0.000 0.283 67 E C -0.404 176.152 176.600 -0.073 0.000 1.080 67 E CA -0.196 56.220 56.400 0.026 0.000 0.867 67 E CB -0.001 29.700 29.700 0.001 0.000 1.056 67 E HN 0.793 nan 8.360 nan 0.000 0.404 68 C N 1.679 120.894 119.300 -0.142 0.000 3.218 68 C HA 0.604 5.058 4.460 -0.011 0.000 0.420 68 C C 0.116 174.910 174.990 -0.326 0.000 0.987 68 C CA -0.999 57.858 59.018 -0.269 0.000 1.196 68 C CB 0.489 28.015 27.740 -0.358 0.000 1.576 68 C HN 0.618 nan 8.230 nan 0.000 0.594 69 S N 3.149 118.722 115.700 -0.211 0.000 2.753 69 S HA 0.843 5.306 4.470 -0.011 0.000 0.302 69 S C -0.063 174.441 174.600 -0.160 0.000 1.104 69 S CA -0.915 57.185 58.200 -0.168 0.000 0.968 69 S CB 0.376 63.523 63.200 -0.088 0.000 1.278 69 S HN 0.981 nan 8.310 nan 0.000 0.549 70 L N 1.845 122.998 121.223 -0.117 0.000 2.474 70 L HA 0.331 4.664 4.340 -0.011 0.000 0.259 70 L C 0.139 176.979 176.870 -0.051 0.000 1.232 70 L CA -0.192 54.593 54.840 -0.091 0.000 0.821 70 L CB -0.205 41.821 42.059 -0.054 0.000 1.108 70 L HN 0.982 nan 8.230 nan 0.000 0.495 71 N N -2.408 116.283 118.700 -0.015 0.000 3.106 71 N HA 0.105 4.838 4.740 -0.011 0.000 0.253 71 N C -0.088 175.439 175.510 0.029 0.000 1.506 71 N CA -0.870 52.174 53.050 -0.010 0.000 0.876 71 N CB 0.723 39.197 38.487 -0.023 0.000 1.452 71 N HN 0.508 nan 8.380 nan 0.000 0.542 72 E N -0.663 119.547 120.200 0.016 0.000 2.077 72 E HA -0.218 4.125 4.350 -0.011 0.000 0.193 72 E C 0.779 177.489 176.600 0.183 0.000 0.989 72 E CA 1.277 57.722 56.400 0.074 0.000 0.800 72 E CB -0.222 29.512 29.700 0.058 0.000 0.746 72 E HN 0.606 nan 8.360 nan 0.000 0.452 73 H N 0.055 119.159 119.070 0.057 0.000 2.290 73 H HA -0.140 4.409 4.556 -0.011 0.000 0.298 73 H C 2.384 177.764 175.328 0.086 0.000 1.087 73 H CA 1.352 57.444 56.048 0.072 0.000 1.291 73 H CB 0.006 29.825 29.762 0.094 0.000 1.369 73 H HN 0.220 nan 8.280 nan 0.000 0.492 74 I N 0.773 121.479 120.570 0.226 0.000 2.286 74 I HA -0.278 3.886 4.170 -0.011 0.000 0.248 74 I C 2.412 178.615 176.117 0.143 0.000 1.115 74 I CA 1.217 62.620 61.300 0.172 0.000 1.392 74 I CB -0.239 37.807 38.000 0.076 0.000 1.065 74 I HN 0.326 nan 8.210 nan 0.000 0.418 75 Q N -0.065 119.806 119.800 0.117 0.000 2.124 75 Q HA -0.158 4.175 4.340 -0.011 0.000 0.202 75 Q C 2.340 178.409 176.000 0.116 0.000 0.977 75 Q CA 1.383 57.247 55.803 0.102 0.000 0.850 75 Q CB 0.036 28.820 28.738 0.078 0.000 0.901 75 Q HN 0.357 nan 8.270 nan 0.000 0.429 76 V N 0.315 120.304 119.914 0.125 0.000 2.548 76 V HA -0.222 3.891 4.120 -0.011 0.000 0.249 76 V C 2.085 178.261 176.094 0.136 0.000 1.055 76 V CA 1.593 63.963 62.300 0.118 0.000 1.065 76 V CB -0.752 31.128 31.823 0.096 0.000 0.681 76 V HN 0.398 nan 8.190 nan 0.000 0.462 77 A N -0.087 122.812 122.820 0.133 0.000 1.873 77 A HA -0.140 4.174 4.320 -0.011 0.000 0.215 77 A C 2.398 180.101 177.584 0.197 0.000 1.186 77 A CA 1.940 54.063 52.037 0.143 0.000 0.616 77 A CB -0.678 18.388 19.000 0.111 0.000 0.823 77 A HN 0.304 nan 8.150 nan 0.000 0.442 78 V N 0.052 120.075 119.914 0.181 0.000 2.287 78 V HA -0.303 3.811 4.120 -0.011 0.000 0.248 78 V C 3.082 179.284 176.094 0.180 0.000 1.053 78 V CA 2.135 64.550 62.300 0.192 0.000 1.027 78 V CB -1.345 30.568 31.823 0.150 0.000 0.646 78 V HN 0.633 nan 8.190 nan 0.000 0.447 79 A N -0.772 122.138 122.820 0.151 0.000 1.865 79 A HA -0.318 3.996 4.320 -0.011 0.000 0.217 79 A C 2.281 179.944 177.584 0.132 0.000 1.191 79 A CA 2.209 54.321 52.037 0.124 0.000 0.623 79 A CB -1.005 18.064 19.000 0.115 0.000 0.826 79 A HN 0.726 nan 8.150 nan 0.000 0.444 80 H N -2.381 116.753 119.070 0.107 0.000 2.290 80 H HA -0.216 4.333 4.556 -0.011 0.000 0.298 80 H C 2.067 177.491 175.328 0.161 0.000 1.087 80 H CA 2.426 58.540 56.048 0.110 0.000 1.291 80 H CB -0.438 29.382 29.762 0.096 0.000 1.369 80 H HN 0.527 nan 8.280 nan 0.000 0.492 81 Y N 1.679 121.972 120.300 -0.010 0.000 2.224 81 Y HA -0.178 4.365 4.550 -0.011 0.000 0.289 81 Y C 2.858 178.728 175.900 -0.049 0.000 1.146 81 Y CA 1.545 59.617 58.100 -0.047 0.000 1.182 81 Y CB -0.532 37.967 38.460 0.064 0.000 0.983 81 Y HN 0.141 nan 8.280 nan 0.000 0.524 82 S N 0.126 115.827 115.700 0.001 0.000 2.370 82 S HA -0.240 4.224 4.470 -0.011 0.000 0.226 82 S C 2.293 176.833 174.600 -0.100 0.000 1.033 82 S CA 1.251 59.411 58.200 -0.068 0.000 1.011 82 S CB -0.814 62.398 63.200 0.020 0.000 0.852 82 S HN 0.625 nan 8.310 nan 0.000 0.457 83 A N 0.969 123.733 122.820 -0.093 0.000 1.969 83 A HA -0.158 4.155 4.320 -0.011 0.000 0.218 83 A C 2.085 179.586 177.584 -0.138 0.000 1.169 83 A CA 1.623 53.603 52.037 -0.095 0.000 0.635 83 A CB -0.588 18.366 19.000 -0.076 0.000 0.810 83 A HN 0.592 nan 8.150 nan 0.000 0.445 84 Q N -0.333 119.333 119.800 -0.223 0.000 2.083 84 Q HA -0.052 4.281 4.340 -0.011 0.000 0.198 84 Q C 1.897 177.800 176.000 -0.162 0.000 0.969 84 Q CA 1.204 56.892 55.803 -0.192 0.000 0.838 84 Q CB -0.198 28.414 28.738 -0.209 0.000 0.900 84 Q HN 0.657 nan 8.270 nan 0.000 0.436 85 L N 0.357 121.441 121.223 -0.233 0.000 2.141 85 L HA -0.077 4.256 4.340 -0.011 0.000 0.209 85 L C 2.567 179.387 176.870 -0.084 0.000 1.094 85 L CA 0.709 55.432 54.840 -0.195 0.000 0.763 85 L CB -0.620 41.274 42.059 -0.274 0.000 0.908 85 L HN 0.292 nan 8.230 nan 0.000 0.437 86 A N 0.417 123.196 122.820 -0.069 0.000 2.032 86 A HA -0.239 4.074 4.320 -0.011 0.000 0.221 86 A C 2.358 179.933 177.584 -0.015 0.000 1.165 86 A CA 2.202 54.226 52.037 -0.020 0.000 0.645 86 A CB -0.934 18.056 19.000 -0.018 0.000 0.807 86 A HN 0.543 nan 8.150 nan 0.000 0.453 87 T N -2.249 112.284 114.554 -0.034 0.000 3.113 87 T HA 0.090 4.433 4.350 -0.011 0.000 0.263 87 T C 1.483 176.174 174.700 -0.015 0.000 1.143 87 T CA 1.047 63.134 62.100 -0.023 0.000 1.090 87 T CB -0.438 68.412 68.868 -0.030 0.000 0.922 87 T HN 0.353 nan 8.240 nan 0.000 0.521 88 L N 0.555 121.769 121.223 -0.015 0.000 2.492 88 L HA 0.136 4.470 4.340 -0.011 0.000 0.223 88 L C 0.903 177.789 176.870 0.027 0.000 1.132 88 L CA 0.415 55.254 54.840 -0.002 0.000 0.850 88 L CB -0.648 41.406 42.059 -0.009 0.000 0.966 88 L HN 0.291 nan 8.230 nan 0.000 0.454 89 D N 1.260 121.680 120.400 0.032 0.000 2.803 89 D HA -0.218 4.416 4.640 -0.011 0.000 0.233 89 D C -0.202 176.137 176.300 0.065 0.000 1.182 89 D CA 0.465 54.490 54.000 0.041 0.000 0.726 89 D CB -0.862 39.954 40.800 0.027 0.000 0.987 89 D HN 0.192 nan 8.370 nan 0.000 0.412 90 I N 0.801 121.434 120.570 0.105 0.000 2.395 90 I HA 0.113 4.276 4.170 -0.011 0.000 0.289 90 I C 0.920 177.126 176.117 0.149 0.000 1.023 90 I CA -0.613 60.783 61.300 0.160 0.000 1.350 90 I CB 0.941 39.093 38.000 0.254 0.000 1.409 90 I HN 0.081 nan 8.210 nan 0.000 0.507 91 D N 9.092 129.560 120.400 0.113 0.000 2.338 91 D HA 0.126 4.759 4.640 -0.011 0.000 0.255 91 D C -1.748 174.540 176.300 -0.021 0.000 1.237 91 D CA -1.928 52.093 54.000 0.035 0.000 0.883 91 D CB 1.498 42.313 40.800 0.025 0.000 1.087 91 D HN 0.220 nan 8.370 nan 0.000 0.485 92 P HA -0.055 nan 4.420 nan 0.000 0.234 92 P C 0.112 177.096 177.300 -0.527 0.000 1.167 92 P CA 0.416 63.068 63.100 -0.747 0.000 0.763 92 P CB -0.070 31.244 31.700 -0.645 0.000 0.835 93 Q N 0.386 120.039 119.800 -0.245 0.000 2.364 93 Q HA 0.248 4.581 4.340 -0.011 0.000 0.267 93 Q C -2.429 173.494 176.000 -0.127 0.000 0.999 93 Q CA -1.906 53.796 55.803 -0.169 0.000 0.886 93 Q CB -0.275 28.405 28.738 -0.097 0.000 1.243 93 Q HN 0.041 nan 8.270 nan 0.000 0.415 94 P HA 0.049 nan 4.420 nan 0.000 0.271 94 P C -0.616 176.657 177.300 -0.045 0.000 1.244 94 P CA -0.154 62.893 63.100 -0.088 0.000 0.793 94 P CB 0.387 32.028 31.700 -0.099 0.000 0.984 95 I N -2.363 118.190 120.570 -0.029 0.000 2.707 95 I HA 0.765 4.929 4.170 -0.011 0.000 0.309 95 I C 0.140 176.255 176.117 -0.004 0.000 1.001 95 I CA -1.407 59.890 61.300 -0.005 0.000 1.129 95 I CB 1.758 39.766 38.000 0.014 0.000 1.308 95 I HN 0.246 nan 8.210 nan 0.000 0.466 99 D N 0.522 120.956 120.400 0.056 0.000 2.234 99 D HA 0.055 4.688 4.640 -0.011 0.000 0.205 99 D C 1.160 177.484 176.300 0.039 0.000 0.962 99 D CA 0.869 54.912 54.000 0.072 0.000 0.855 99 D CB 0.087 40.929 40.800 0.069 0.000 0.951 99 D HN 0.010 nan 8.370 nan 0.000 0.500 100 S N -0.036 115.667 115.700 0.005 0.000 2.515 100 S HA -0.012 4.451 4.470 -0.011 0.000 0.231 100 S C 2.003 176.573 174.600 -0.051 0.000 0.987 100 S CA 0.148 58.352 58.200 0.006 0.000 0.936 100 S CB 0.501 63.706 63.200 0.010 0.000 0.766 100 S HN 0.094 nan 8.310 nan 0.000 0.528 101 V N -0.662 119.155 119.914 -0.162 0.000 2.743 101 V HA 0.234 4.347 4.120 -0.011 0.000 0.237 101 V C 0.946 176.828 176.094 -0.353 0.000 1.113 101 V CA 0.762 62.849 62.300 -0.354 0.000 1.141 101 V CB -0.265 31.155 31.823 -0.670 0.000 0.873 101 V HN 0.478 nan 8.190 nan 0.000 0.486 102 F N 0.849 120.817 119.950 0.030 0.000 2.693 102 F HA 0.555 5.075 4.527 -0.011 0.000 0.303 102 F C 1.424 177.244 175.800 0.034 0.000 1.097 102 F CA 0.491 58.507 58.000 0.027 0.000 1.330 102 F CB 0.075 39.087 39.000 0.021 0.000 1.067 102 F HN 0.313 nan 8.300 nan 0.000 0.565 106 G N 2.005 110.870 108.800 0.108 0.000 2.179 106 G HA2 -0.090 3.864 3.960 -0.011 0.000 0.220 106 G HA3 -0.090 3.864 3.960 -0.011 0.000 0.220 106 G C -0.536 174.503 174.900 0.232 0.000 0.990 106 G CA 0.056 45.250 45.100 0.157 0.000 0.646 106 G HN 0.793 nan 8.290 nan 0.000 0.517 107 L N 1.414 122.747 121.223 0.184 0.000 2.441 107 L HA 0.627 4.960 4.340 -0.011 0.000 0.270 107 L C -0.115 176.843 176.870 0.145 0.000 0.973 107 L CA -1.143 53.819 54.840 0.205 0.000 0.842 107 L CB 1.379 43.538 42.059 0.168 0.000 1.239 107 L HN 0.225 nan 8.230 nan 0.000 0.406 108 E N 3.007 123.284 120.200 0.129 0.000 2.366 108 E HA 0.507 4.850 4.350 -0.011 0.000 0.266 108 E C -0.112 176.539 176.600 0.085 0.000 1.051 108 E CA -0.334 56.116 56.400 0.083 0.000 0.884 108 E CB 0.992 30.718 29.700 0.044 0.000 1.006 108 E HN 0.794 nan 8.360 nan 0.000 0.417 109 A N 3.411 126.284 122.820 0.089 0.000 2.531 109 A HA 0.042 4.356 4.320 -0.011 0.000 0.236 109 A C 0.280 177.898 177.584 0.057 0.000 1.062 109 A CA -0.186 51.909 52.037 0.097 0.000 0.760 109 A CB 0.081 19.176 19.000 0.158 0.000 0.995 109 A HN 0.607 nan 8.150 nan 0.000 0.501 110 L N 1.867 123.102 121.223 0.020 0.000 2.525 110 L HA -0.013 4.320 4.340 -0.011 0.000 0.278 110 L C 0.717 177.594 176.870 0.012 0.000 1.218 110 L CA -0.068 54.773 54.840 0.002 0.000 0.878 110 L CB 0.274 42.309 42.059 -0.041 0.000 1.127 110 L HN 0.744 nan 8.230 nan 0.000 0.492 111 D N 4.021 124.427 120.400 0.010 0.000 2.371 111 D HA 0.046 4.679 4.640 -0.011 0.000 0.256 111 D C 0.619 176.923 176.300 0.006 0.000 1.193 111 D CA 0.065 54.072 54.000 0.012 0.000 0.881 111 D CB 1.034 41.839 40.800 0.008 0.000 1.143 111 D HN 0.367 nan 8.370 nan 0.000 0.473 112 L N 3.526 124.757 121.223 0.014 0.000 2.629 112 L HA 0.136 4.469 4.340 -0.011 0.000 0.230 112 L C 1.282 178.155 176.870 0.006 0.000 1.151 112 L CA -0.099 54.745 54.840 0.007 0.000 0.924 112 L CB -0.186 41.888 42.059 0.025 0.000 1.137 112 L HN 0.296 nan 8.230 nan 0.000 0.457 113 N N -0.499 118.206 118.700 0.008 0.000 2.227 113 N HA 0.031 4.764 4.740 -0.011 0.000 0.196 113 N C 0.866 176.382 175.510 0.010 0.000 1.142 113 N CA 0.267 53.323 53.050 0.009 0.000 0.887 113 N CB 0.704 39.196 38.487 0.009 0.000 1.022 113 N HN 0.293 nan 8.380 nan 0.000 0.500 114 T N -0.990 113.570 114.554 0.011 0.000 2.828 114 T HA 0.176 4.520 4.350 -0.011 0.000 0.290 114 T C 0.637 175.358 174.700 0.035 0.000 1.019 114 T CA -0.492 61.621 62.100 0.023 0.000 1.031 114 T CB 1.556 70.438 68.868 0.023 0.000 1.001 114 T HN -0.103 nan 8.240 nan 0.000 0.531 115 S N -0.057 115.686 115.700 0.072 0.000 2.552 115 S HA 0.317 4.781 4.470 -0.011 0.000 0.289 115 S C 1.401 176.043 174.600 0.070 0.000 1.304 115 S CA -0.287 57.977 58.200 0.108 0.000 1.063 115 S CB -0.261 63.079 63.200 0.233 0.000 0.848 115 S HN 0.977 nan 8.310 nan 0.000 0.499 116 A N 4.267 127.120 122.820 0.054 0.000 2.208 116 A HA 0.497 4.811 4.320 -0.011 0.000 0.209 116 A C 1.364 179.006 177.584 0.097 0.000 1.161 116 A CA 0.708 52.741 52.037 -0.006 0.000 0.782 116 A CB -1.430 17.496 19.000 -0.124 0.000 0.816 116 A HN 1.996 nan 8.150 nan 0.000 0.477 117 G N -1.640 107.240 108.800 0.134 0.000 2.796 117 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.226 117 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.226 117 G C -0.218 174.801 174.900 0.199 0.000 1.381 117 G CA -0.135 45.050 45.100 0.141 0.000 0.867 117 G HN 0.962 nan 8.290 nan 0.000 0.552 118 Y N 2.519 122.839 120.300 0.034 0.000 2.597 118 Y HA 0.417 4.961 4.550 -0.011 0.000 0.336 118 Y C -0.558 175.269 175.900 -0.122 0.000 1.216 118 Y CA -0.286 57.801 58.100 -0.021 0.000 1.463 118 Y CB 1.306 39.756 38.460 -0.017 0.000 1.303 118 Y HN 0.336 nan 8.280 nan 0.000 0.576 119 P HA 0.028 nan 4.420 nan 0.000 0.274 119 P C 0.212 177.069 177.300 -0.739 0.000 1.352 119 P CA 0.432 62.658 63.100 -1.456 0.000 0.947 119 P CB 0.034 30.740 31.700 -1.656 0.000 1.437 120 Y N -0.270 119.808 120.300 -0.370 0.000 2.315 120 Y HA -0.154 4.389 4.550 -0.011 0.000 0.288 120 Y C 2.527 178.383 175.900 -0.074 0.000 1.154 120 Y CA 0.737 58.708 58.100 -0.214 0.000 1.229 120 Y CB -1.463 36.895 38.460 -0.169 0.000 0.980 120 Y HN -0.198 nan 8.280 nan 0.000 0.540 121 V N -0.220 119.754 119.914 0.099 0.000 2.490 121 V HA -0.223 3.890 4.120 -0.011 0.000 0.250 121 V C 1.761 178.005 176.094 0.250 0.000 1.061 121 V CA 2.217 64.615 62.300 0.164 0.000 1.064 121 V CB -0.883 31.019 31.823 0.132 0.000 0.670 121 V HN 0.605 nan 8.190 nan 0.000 0.461 122 T N -3.033 111.621 114.554 0.167 0.000 3.260 122 T HA 0.459 4.803 4.350 -0.011 0.000 0.254 122 T C 0.429 175.160 174.700 0.052 0.000 0.951 122 T CA 0.074 62.284 62.100 0.184 0.000 0.918 122 T CB 0.111 69.095 68.868 0.193 0.000 1.098 122 T HN 0.307 nan 8.240 nan 0.000 0.563 123 L N -0.752 120.501 121.223 0.050 0.000 3.699 123 L HA 0.445 4.779 4.340 -0.011 0.000 0.344 123 L C 1.617 178.520 176.870 0.055 0.000 1.196 123 L CA -0.027 54.829 54.840 0.026 0.000 1.202 123 L CB 0.461 42.508 42.059 -0.021 0.000 1.592 123 L HN 0.471 nan 8.230 nan 0.000 0.631 124 G N 1.560 110.409 108.800 0.083 0.000 2.147 124 G HA2 -0.268 3.685 3.960 -0.011 0.000 0.244 124 G HA3 -0.268 3.685 3.960 -0.011 0.000 0.244 124 G C 0.099 175.046 174.900 0.078 0.000 1.005 124 G CA 0.190 45.337 45.100 0.080 0.000 0.713 124 G HN 0.274 nan 8.290 nan 0.000 0.515 125 I N 1.043 121.673 120.570 0.101 0.000 2.321 125 I HA 0.357 4.520 4.170 -0.011 0.000 0.291 125 I C 0.355 176.510 176.117 0.064 0.000 0.998 125 I CA -0.856 60.503 61.300 0.099 0.000 1.227 125 I CB 1.136 39.244 38.000 0.179 0.000 1.368 125 I HN -0.105 nan 8.210 nan 0.000 0.466 126 K N 5.615 126.026 120.400 0.018 0.000 2.139 126 K HA 0.414 4.727 4.320 -0.011 0.000 0.243 126 K C 0.528 177.085 176.600 -0.070 0.000 0.983 126 K CA -0.860 55.420 56.287 -0.011 0.000 0.890 126 K CB 1.324 33.828 32.500 0.008 0.000 1.090 126 K HN 0.389 nan 8.250 nan 0.000 0.445 127 K N 1.120 121.470 120.400 -0.084 0.000 2.152 127 K HA -0.144 4.169 4.320 -0.011 0.000 0.206 127 K C 1.523 178.084 176.600 -0.066 0.000 1.048 127 K CA 1.521 57.741 56.287 -0.112 0.000 0.933 127 K CB 0.015 32.466 32.500 -0.082 0.000 0.721 127 K HN 0.373 nan 8.250 nan 0.000 0.447 128 K N 0.630 121.014 120.400 -0.027 0.000 2.362 128 K HA -0.120 4.193 4.320 -0.011 0.000 0.200 128 K C 0.920 177.520 176.600 0.000 0.000 1.046 128 K CA 1.177 57.464 56.287 -0.001 0.000 0.952 128 K CB 0.076 32.583 32.500 0.011 0.000 0.753 128 K HN 0.140 nan 8.250 nan 0.000 0.466 129 D N 0.236 120.628 120.400 -0.013 0.000 2.323 129 D HA 0.003 4.637 4.640 -0.011 0.000 0.209 129 D C 1.401 177.696 176.300 -0.008 0.000 0.973 129 D CA 0.676 54.676 54.000 -0.001 0.000 0.874 129 D CB 0.300 41.106 40.800 0.009 0.000 0.930 129 D HN 0.088 nan 8.370 nan 0.000 0.521 130 L N -0.554 120.642 121.223 -0.045 0.000 2.425 130 L HA 0.304 4.637 4.340 -0.011 0.000 0.215 130 L C 0.368 177.220 176.870 -0.030 0.000 1.065 130 L CA 0.295 55.103 54.840 -0.054 0.000 0.842 130 L CB 0.551 42.522 42.059 -0.146 0.000 1.033 130 L HN -0.121 nan 8.230 nan 0.000 0.474 131 I N 0.115 120.672 120.570 -0.023 0.000 2.465 131 I HA 0.232 4.395 4.170 -0.011 0.000 0.291 131 I C -0.574 175.589 176.117 0.078 0.000 1.014 131 I CA -0.423 60.888 61.300 0.018 0.000 1.093 131 I CB 1.917 39.896 38.000 -0.034 0.000 1.267 131 I HN -0.042 nan 8.210 nan 0.000 0.431 132 N N 4.682 123.461 118.700 0.133 0.000 2.609 132 N HA 0.111 4.845 4.740 -0.011 0.000 0.234 132 N C 0.293 175.905 175.510 0.169 0.000 1.001 132 N CA -0.077 53.043 53.050 0.117 0.000 0.926 132 N CB 0.696 39.232 38.487 0.081 0.000 1.130 132 N HN 0.574 nan 8.380 nan 0.000 0.510 133 N N 2.825 121.623 118.700 0.163 0.000 2.573 133 N HA -0.091 4.642 4.740 -0.011 0.000 0.187 133 N C 1.335 176.831 175.510 -0.023 0.000 1.107 133 N CA 1.061 54.194 53.050 0.137 0.000 0.918 133 N CB 0.250 38.824 38.487 0.146 0.000 0.966 133 N HN 0.545 nan 8.380 nan 0.000 0.448 134 K N -1.245 119.153 120.400 -0.003 0.000 2.166 134 K HA 0.037 4.350 4.320 -0.011 0.000 0.201 134 K C 1.026 177.595 176.600 -0.052 0.000 1.052 134 K CA 1.395 57.663 56.287 -0.031 0.000 0.969 134 K CB 0.085 32.581 32.500 -0.007 0.000 0.761 134 K HN 0.287 nan 8.250 nan 0.000 0.459 135 T N -1.604 112.933 114.554 -0.028 0.000 3.054 135 T HA 0.216 4.559 4.350 -0.011 0.000 0.255 135 T C -0.004 174.675 174.700 -0.035 0.000 1.035 135 T CA -0.469 61.615 62.100 -0.027 0.000 0.941 135 T CB 0.363 69.234 68.868 0.006 0.000 1.026 135 T HN 0.024 nan 8.240 nan 0.000 0.533 136 K N 1.283 121.637 120.400 -0.077 0.000 3.020 136 K HA -0.166 4.148 4.320 -0.011 0.000 0.266 136 K C -0.469 176.270 176.600 0.231 0.000 1.067 136 K CA 0.926 57.161 56.287 -0.086 0.000 0.780 136 K CB -2.006 30.289 32.500 -0.341 0.000 1.220 136 K HN 0.654 nan 8.250 nan 0.000 0.483 137 D N 1.104 121.613 120.400 0.182 0.000 2.280 137 D HA 0.269 4.902 4.640 -0.011 0.000 0.243 137 D C 1.209 177.597 176.300 0.146 0.000 1.129 137 D CA -0.538 53.547 54.000 0.141 0.000 0.848 137 D CB 0.522 41.371 40.800 0.081 0.000 1.107 137 D HN 0.345 nan 8.370 nan 0.000 0.471 138 I N 0.865 121.503 120.570 0.112 0.000 4.009 138 I HA 0.125 4.288 4.170 -0.011 0.000 0.331 138 I C 1.386 177.523 176.117 0.034 0.000 1.462 138 I CA -0.385 60.943 61.300 0.047 0.000 1.117 138 I CB 0.176 38.173 38.000 -0.006 0.000 1.091 138 I HN 0.194 nan 8.210 nan 0.000 0.410 139 S N 2.597 118.325 115.700 0.047 0.000 2.368 139 S HA -0.271 4.192 4.470 -0.011 0.000 0.226 139 S C 1.835 176.458 174.600 0.039 0.000 1.044 139 S CA 1.776 60.000 58.200 0.040 0.000 1.062 139 S CB -0.687 62.538 63.200 0.041 0.000 0.931 139 S HN 0.610 nan 8.310 nan 0.000 0.440 140 K N 0.926 121.349 120.400 0.039 0.000 2.103 140 K HA -0.003 4.311 4.320 -0.011 0.000 0.207 140 K C 2.171 178.798 176.600 0.045 0.000 1.048 140 K CA 1.276 57.589 56.287 0.044 0.000 0.930 140 K CB -0.506 32.017 32.500 0.039 0.000 0.716 140 K HN 0.327 nan 8.250 nan 0.000 0.444 141 L N 1.959 123.194 121.223 0.019 0.000 2.046 141 L HA -0.162 4.171 4.340 -0.011 0.000 0.208 141 L C 1.805 178.698 176.870 0.038 0.000 1.077 141 L CA 1.804 56.645 54.840 0.003 0.000 0.747 141 L CB -0.227 41.807 42.059 -0.041 0.000 0.896 141 L HN -0.005 nan 8.230 nan 0.000 0.432 142 K N -0.608 119.813 120.400 0.036 0.000 2.103 142 K HA -0.173 4.140 4.320 -0.011 0.000 0.207 142 K C 2.068 178.709 176.600 0.067 0.000 1.048 142 K CA 1.778 58.092 56.287 0.045 0.000 0.930 142 K CB -0.363 32.158 32.500 0.034 0.000 0.716 142 K HN 0.387 nan 8.250 nan 0.000 0.444 143 L N 0.311 121.579 121.223 0.075 0.000 2.027 143 L HA -0.159 4.175 4.340 -0.011 0.000 0.206 143 L C 2.637 179.596 176.870 0.148 0.000 1.074 143 L CA 1.123 56.017 54.840 0.090 0.000 0.745 143 L CB -0.676 41.433 42.059 0.082 0.000 0.898 143 L HN 0.185 nan 8.230 nan 0.000 0.433 144 A N 0.174 123.111 122.820 0.196 0.000 1.940 144 A HA -0.181 4.132 4.320 -0.011 0.000 0.219 144 A C 2.269 180.072 177.584 0.366 0.000 1.176 144 A CA 1.474 53.719 52.037 0.346 0.000 0.631 144 A CB -0.668 18.534 19.000 0.337 0.000 0.814 144 A HN 0.344 nan 8.150 nan 0.000 0.446 145 L N -0.517 120.838 121.223 0.221 0.000 1.961 145 L HA -0.198 4.135 4.340 -0.011 0.000 0.210 145 L C 2.273 179.242 176.870 0.165 0.000 1.072 145 L CA 1.734 56.685 54.840 0.186 0.000 0.749 145 L CB -0.834 41.291 42.059 0.111 0.000 0.889 145 L HN 0.351 nan 8.230 nan 0.000 0.432 146 D N 0.019 120.486 120.400 0.112 0.000 2.149 146 D HA -0.230 4.403 4.640 -0.011 0.000 0.198 146 D C 2.057 178.387 176.300 0.050 0.000 0.990 146 D CA 1.316 55.357 54.000 0.070 0.000 0.839 146 D CB -0.086 40.741 40.800 0.045 0.000 0.948 146 D HN 0.277 nan 8.370 nan 0.000 0.460 147 K N -0.310 120.130 120.400 0.067 0.000 2.057 147 K HA -0.158 4.155 4.320 -0.011 0.000 0.207 147 K C 1.528 177.988 176.600 -0.233 0.000 1.049 147 K CA 1.161 57.396 56.287 -0.085 0.000 0.931 147 K CB 0.024 32.478 32.500 -0.077 0.000 0.714 147 K HN 0.161 nan 8.250 nan 0.000 0.440 148 Y N 0.091 120.401 120.300 0.017 0.000 2.458 148 Y HA 0.153 4.696 4.550 -0.011 0.000 0.254 148 Y C 0.500 176.424 175.900 0.040 0.000 1.120 148 Y CA 0.055 58.156 58.100 0.002 0.000 1.282 148 Y CB 0.210 38.635 38.460 -0.059 0.000 1.109 148 Y HN 0.224 nan 8.280 nan 0.000 0.526 149 D N -0.375 120.136 120.400 0.185 0.000 3.605 149 D HA -0.225 4.408 4.640 -0.011 0.000 0.258 149 D C -0.368 176.026 176.300 0.157 0.000 1.916 149 D CA 1.640 55.720 54.000 0.133 0.000 1.155 149 D CB -0.511 40.342 40.800 0.088 0.000 0.854 149 D HN 0.092 nan 8.370 nan 0.000 1.047 150 V N -3.413 116.578 119.914 0.128 0.000 3.229 150 V HA 0.701 4.814 4.120 -0.011 0.000 0.310 150 V C 0.634 176.812 176.094 0.140 0.000 1.206 150 V CA 0.278 62.664 62.300 0.144 0.000 1.051 150 V CB 1.518 33.417 31.823 0.127 0.000 1.183 150 V HN 0.889 nan 8.190 nan 0.000 0.466 151 D N -0.436 120.059 120.400 0.158 0.000 2.775 151 D HA -0.146 4.487 4.640 -0.011 0.000 0.235 151 D C -0.503 175.878 176.300 0.135 0.000 1.120 151 D CA 0.750 54.835 54.000 0.142 0.000 0.708 151 D CB -0.771 40.094 40.800 0.108 0.000 1.084 151 D HN 0.628 nan 8.370 nan 0.000 0.434 152 L N 0.199 121.518 121.223 0.159 0.000 2.357 152 L HA 0.480 4.814 4.340 -0.011 0.000 0.273 152 L C -1.277 175.668 176.870 0.125 0.000 1.080 152 L CA -1.684 53.264 54.840 0.179 0.000 0.803 152 L CB 0.515 42.722 42.059 0.247 0.000 1.174 152 L HN -0.091 nan 8.230 nan 0.000 0.443 156 T N 6.087 120.487 114.554 -0.255 0.000 2.997 156 T HA 0.457 4.801 4.350 -0.011 0.000 0.311 156 T C -0.139 174.647 174.700 0.143 0.000 1.079 156 T CA 0.113 62.159 62.100 -0.091 0.000 0.982 156 T CB -0.395 68.501 68.868 0.045 0.000 1.032 156 T HN 0.178 nan 8.240 nan 0.000 0.581 157 F N 1.510 121.528 119.950 0.114 0.000 2.370 157 F HA 0.486 5.007 4.527 -0.011 0.000 0.319 157 F C 0.727 176.610 175.800 0.139 0.000 1.129 157 F CA -1.468 56.616 58.000 0.140 0.000 1.109 157 F CB 0.849 39.889 39.000 0.067 0.000 1.262 157 F HN 0.127 nan 8.300 nan 0.000 0.534 158 L N 1.630 123.083 121.223 0.382 0.000 2.325 158 L HA 0.310 4.643 4.340 -0.011 0.000 0.279 158 L C -0.327 176.630 176.870 0.145 0.000 1.054 158 L CA -1.065 53.921 54.840 0.243 0.000 0.804 158 L CB 1.575 43.802 42.059 0.280 0.000 1.200 158 L HN 0.400 nan 8.230 nan 0.000 0.436 159 K N 2.049 122.508 120.400 0.100 0.000 2.338 159 K HA 0.042 4.355 4.320 -0.011 0.000 0.290 159 K C -0.575 176.046 176.600 0.034 0.000 1.069 159 K CA -0.114 56.205 56.287 0.055 0.000 0.941 159 K CB 0.280 32.801 32.500 0.035 0.000 1.023 159 K HN 0.287 nan 8.250 nan 0.000 0.477 160 D N 4.495 124.902 120.400 0.012 0.000 2.422 160 D HA 0.101 4.735 4.640 -0.011 0.000 0.227 160 D C -0.859 175.424 176.300 -0.029 0.000 1.190 160 D CA -0.102 53.894 54.000 -0.008 0.000 0.905 160 D CB 0.188 40.977 40.800 -0.017 0.000 1.034 160 D HN 0.688 nan 8.370 nan 0.000 0.507 161 E N 2.033 122.207 120.200 -0.044 0.000 2.449 161 E HA 0.410 4.753 4.350 -0.011 0.000 0.278 161 E C -0.914 175.617 176.600 -0.115 0.000 0.992 161 E CA -1.025 55.336 56.400 -0.065 0.000 0.807 161 E CB 0.741 30.417 29.700 -0.040 0.000 1.350 161 E HN 0.152 nan 8.360 nan 0.000 0.462 162 L N 1.230 122.366 121.223 -0.146 0.000 2.417 162 L HA 0.494 4.827 4.340 -0.011 0.000 0.268 162 L C 0.365 177.163 176.870 -0.120 0.000 1.158 162 L CA -0.578 54.130 54.840 -0.219 0.000 0.819 162 L CB 0.336 42.246 42.059 -0.249 0.000 1.112 162 L HN 0.460 nan 8.230 nan 0.000 0.458 163 R N 1.732 122.163 120.500 -0.115 0.000 2.774 163 R HA 0.458 4.792 4.340 -0.011 0.000 0.272 163 R C -0.924 175.357 176.300 -0.032 0.000 1.000 163 R CA -1.114 54.954 56.100 -0.053 0.000 0.906 163 R CB 1.789 32.069 30.300 -0.034 0.000 1.227 163 R HN 0.503 nan 8.270 nan 0.000 0.468 164 K N 1.356 121.751 120.400 -0.008 0.000 2.187 164 K HA 0.035 4.348 4.320 -0.011 0.000 0.247 164 K C 1.360 177.970 176.600 0.017 0.000 1.019 164 K CA -0.078 56.215 56.287 0.009 0.000 0.893 164 K CB 0.703 33.209 32.500 0.010 0.000 1.025 164 K HN 0.555 nan 8.250 nan 0.000 0.500 165 K N 0.473 120.891 120.400 0.030 0.000 2.057 165 K HA -0.154 4.160 4.320 -0.011 0.000 0.206 165 K C 0.893 177.512 176.600 0.031 0.000 1.050 165 K CA 2.037 58.346 56.287 0.036 0.000 0.935 165 K CB -0.271 32.256 32.500 0.045 0.000 0.715 165 K HN 0.624 nan 8.250 nan 0.000 0.439 166 D N 0.997 121.413 120.400 0.026 0.000 2.392 166 D HA -0.095 4.539 4.640 -0.011 0.000 0.228 166 D C 0.989 177.303 176.300 0.023 0.000 1.003 166 D CA 0.723 54.737 54.000 0.024 0.000 0.917 166 D CB 0.197 41.008 40.800 0.019 0.000 0.890 166 D HN 0.371 nan 8.370 nan 0.000 0.532 167 K N -0.595 119.818 120.400 0.023 0.000 2.425 167 K HA 0.215 4.528 4.320 -0.011 0.000 0.201 167 K C 1.210 177.829 176.600 0.032 0.000 1.128 167 K CA -0.332 55.969 56.287 0.023 0.000 1.000 167 K CB 0.751 33.259 32.500 0.015 0.000 0.961 167 K HN 0.059 nan 8.250 nan 0.000 0.555 168 I N 1.229 121.819 120.570 0.034 0.000 2.480 168 I HA -0.011 4.152 4.170 -0.011 0.000 0.251 168 I C 2.009 178.158 176.117 0.053 0.000 1.124 168 I CA 0.961 62.287 61.300 0.043 0.000 1.444 168 I CB -0.575 37.447 38.000 0.036 0.000 1.098 168 I HN 0.001 nan 8.210 nan 0.000 0.428 169 A N 0.225 123.074 122.820 0.047 0.000 2.255 169 A HA 0.305 4.618 4.320 -0.011 0.000 0.206 169 A C 1.908 179.521 177.584 0.049 0.000 1.193 169 A CA 1.190 53.256 52.037 0.048 0.000 0.794 169 A CB -0.420 18.605 19.000 0.041 0.000 0.794 169 A HN 0.379 nan 8.150 nan 0.000 0.481 170 A N -2.579 120.271 122.820 0.051 0.000 2.427 170 A HA 0.475 4.789 4.320 -0.011 0.000 0.225 170 A C 1.599 179.220 177.584 0.061 0.000 1.257 170 A CA 0.973 53.038 52.037 0.048 0.000 0.985 170 A CB -0.287 18.733 19.000 0.035 0.000 1.136 170 A HN 1.731 nan 8.150 nan 0.000 0.538 171 G N 0.567 109.416 108.800 0.081 0.000 2.179 171 G HA2 -0.291 3.662 3.960 -0.011 0.000 0.257 171 G HA3 -0.291 3.662 3.960 -0.011 0.000 0.257 171 G C 0.118 175.059 174.900 0.068 0.000 1.010 171 G CA 0.596 45.767 45.100 0.119 0.000 0.736 171 G HN 0.544 nan 8.290 nan 0.000 0.513 172 K N 1.598 122.023 120.400 0.042 0.000 2.121 172 K HA 0.270 4.584 4.320 -0.011 0.000 0.235 172 K C 0.175 176.787 176.600 0.020 0.000 1.200 172 K CA 0.160 56.457 56.287 0.015 0.000 1.115 172 K CB 0.074 32.582 32.500 0.012 0.000 1.474 172 K HN 0.207 nan 8.250 nan 0.000 0.295 173 T N 2.653 117.223 114.554 0.027 0.000 2.744 173 T HA 0.185 4.528 4.350 -0.011 0.000 0.291 173 T C 0.325 175.032 174.700 0.011 0.000 0.957 173 T CA -0.677 61.450 62.100 0.044 0.000 1.002 173 T CB 0.665 69.605 68.868 0.120 0.000 0.919 173 T HN 0.339 nan 8.240 nan 0.000 0.468 174 R N 1.786 122.291 120.500 0.008 0.000 2.623 174 R HA 0.359 4.692 4.340 -0.011 0.000 0.271 174 R C 0.323 176.624 176.300 0.001 0.000 1.043 174 R CA -0.386 55.709 56.100 -0.007 0.000 1.083 174 R CB 0.354 30.652 30.300 -0.003 0.000 0.974 174 R HN 0.509 nan 8.270 nan 0.000 0.436 175 V N 0.648 120.546 119.914 -0.026 0.000 2.769 175 V HA 0.661 4.774 4.120 -0.011 0.000 0.312 175 V C 0.050 176.137 176.094 -0.012 0.000 1.058 175 V CA -0.945 61.343 62.300 -0.020 0.000 0.952 175 V CB 1.730 33.492 31.823 -0.100 0.000 1.019 175 V HN 0.578 nan 8.190 nan 0.000 0.445 176 I N 1.463 122.045 120.570 0.021 0.000 2.569 176 I HA 0.548 4.711 4.170 -0.011 0.000 0.296 176 I C -0.741 175.350 176.117 -0.043 0.000 1.028 176 I CA -0.556 60.753 61.300 0.014 0.000 1.082 176 I CB 2.282 40.327 38.000 0.075 0.000 1.264 176 I HN 0.650 nan 8.210 nan 0.000 0.429 177 E N 4.238 124.382 120.200 -0.094 0.000 2.103 177 E HA 0.419 4.762 4.350 -0.011 0.000 0.254 177 E C -0.454 176.071 176.600 -0.125 0.000 0.940 177 E CA -0.356 55.928 56.400 -0.194 0.000 0.771 177 E CB 1.356 30.904 29.700 -0.254 0.000 1.153 177 E HN 0.577 nan 8.360 nan 0.000 0.428 178 A N 2.871 125.613 122.820 -0.130 0.000 2.438 178 A HA 0.303 4.616 4.320 -0.011 0.000 0.280 178 A C 0.420 177.957 177.584 -0.078 0.000 1.160 178 A CA -0.162 51.834 52.037 -0.068 0.000 0.821 178 A CB 0.380 19.351 19.000 -0.048 0.000 1.101 178 A HN 0.417 nan 8.150 nan 0.000 0.515 179 S N 2.378 118.055 115.700 -0.038 0.000 2.585 179 S HA 0.438 4.901 4.470 -0.011 0.000 0.277 179 S C 0.696 175.317 174.600 0.036 0.000 1.241 179 S CA -0.186 58.005 58.200 -0.015 0.000 1.041 179 S CB 0.765 63.940 63.200 -0.042 0.000 0.987 179 S HN 1.074 nan 8.310 nan 0.000 0.512 180 S N 3.202 118.951 115.700 0.082 0.000 2.563 180 S HA 0.081 4.544 4.470 -0.011 0.000 0.284 180 S C 1.397 176.062 174.600 0.109 0.000 1.331 180 S CA -0.356 57.929 58.200 0.140 0.000 1.047 180 S CB -0.075 63.241 63.200 0.194 0.000 0.859 180 S HN 0.751 nan 8.310 nan 0.000 0.514 181 I N 3.700 124.319 120.570 0.081 0.000 2.567 181 I HA -0.179 3.985 4.170 -0.011 0.000 0.257 181 I C 1.328 177.478 176.117 0.055 0.000 1.184 181 I CA 1.363 62.667 61.300 0.006 0.000 1.451 181 I CB -0.247 37.667 38.000 -0.144 0.000 1.089 181 I HN 0.660 nan 8.210 nan 0.000 0.441 182 N N 1.230 120.008 118.700 0.129 0.000 2.106 182 N HA -0.177 4.556 4.740 -0.011 0.000 0.188 182 N C 1.399 177.011 175.510 0.170 0.000 1.029 182 N CA 1.589 54.731 53.050 0.153 0.000 0.848 182 N CB -0.265 38.347 38.487 0.208 0.000 1.007 182 N HN 0.354 nan 8.380 nan 0.000 0.423 183 D N -0.473 120.041 120.400 0.189 0.000 2.178 183 D HA -0.056 4.577 4.640 -0.011 0.000 0.202 183 D C 1.529 178.015 176.300 0.310 0.000 0.974 183 D CA 1.009 55.169 54.000 0.266 0.000 0.841 183 D CB -0.376 40.548 40.800 0.207 0.000 0.953 183 D HN 0.225 nan 8.370 nan 0.000 0.478 184 T N 1.440 116.098 114.554 0.175 0.000 2.777 184 T HA -0.068 4.275 4.350 -0.011 0.000 0.266 184 T C 1.956 176.779 174.700 0.206 0.000 1.040 184 T CA 0.347 62.545 62.100 0.163 0.000 1.141 184 T CB 0.088 69.003 68.868 0.078 0.000 0.868 184 T HN 0.076 nan 8.240 nan 0.000 0.444 185 I N 1.014 121.670 120.570 0.144 0.000 2.394 185 I HA -0.040 4.124 4.170 -0.011 0.000 0.251 185 I C 2.197 178.388 176.117 0.123 0.000 1.136 185 I CA 0.866 62.227 61.300 0.102 0.000 1.425 185 I CB -1.221 36.810 38.000 0.052 0.000 1.079 185 I HN 0.234 nan 8.210 nan 0.000 0.425 186 L N 0.659 121.988 121.223 0.176 0.000 1.988 186 L HA -0.116 4.218 4.340 -0.011 0.000 0.207 186 L C 2.388 179.312 176.870 0.090 0.000 1.071 186 L CA 1.854 56.762 54.840 0.114 0.000 0.744 186 L CB -0.974 41.168 42.059 0.138 0.000 0.893 186 L HN -0.025 nan 8.230 nan 0.000 0.433 187 F N 0.300 120.319 119.950 0.115 0.000 2.161 187 F HA -0.200 4.320 4.527 -0.012 0.000 0.300 187 F C 2.697 178.581 175.800 0.140 0.000 1.089 187 F CA 1.690 59.823 58.000 0.221 0.000 1.282 187 F CB -0.551 38.699 39.000 0.416 0.000 1.010 187 F HN 0.063 nan 8.300 nan 0.000 0.485 188 R N -0.366 120.323 120.500 0.316 0.000 2.075 188 R HA -0.127 4.206 4.340 -0.011 0.000 0.232 188 R C 2.355 178.667 176.300 0.019 0.000 1.126 188 R CA 1.958 58.169 56.100 0.184 0.000 0.963 188 R CB -0.958 29.459 30.300 0.195 0.000 0.858 188 R HN 0.413 nan 8.270 nan 0.000 0.435 189 T N -0.998 113.558 114.554 0.003 0.000 2.708 189 T HA -0.100 4.243 4.350 -0.011 0.000 0.266 189 T C 2.061 176.694 174.700 -0.112 0.000 1.037 189 T CA 1.434 63.507 62.100 -0.045 0.000 1.146 189 T CB -0.647 68.197 68.868 -0.040 0.000 0.865 189 T HN -0.045 nan 8.240 nan 0.000 0.435 190 V N 0.719 120.504 119.914 -0.215 0.000 2.229 190 V HA -0.091 4.022 4.120 -0.011 0.000 0.243 190 V C 2.223 178.167 176.094 -0.249 0.000 1.042 190 V CA 1.561 63.642 62.300 -0.364 0.000 1.000 190 V CB -0.848 30.534 31.823 -0.735 0.000 0.637 190 V HN 0.597 nan 8.190 nan 0.000 0.446 191 Y N 0.775 120.963 120.300 -0.187 0.000 2.471 191 Y HA 0.261 4.805 4.550 -0.011 0.000 0.286 191 Y C 2.251 177.722 175.900 -0.715 0.000 1.188 191 Y CA 0.104 57.933 58.100 -0.452 0.000 1.286 191 Y CB -0.624 37.330 38.460 -0.843 0.000 1.072 191 Y HN 0.281 nan 8.280 nan 0.000 0.517 192 G N 1.102 109.748 108.800 -0.258 0.000 2.505 192 G HA2 -0.331 3.622 3.960 -0.011 0.000 0.220 192 G HA3 -0.331 3.622 3.960 -0.011 0.000 0.220 192 G C 1.640 176.516 174.900 -0.039 0.000 1.145 192 G CA 1.330 46.346 45.100 -0.141 0.000 0.761 192 G HN 0.345 nan 8.290 nan 0.000 0.571 193 N N -0.191 118.545 118.700 0.060 0.000 2.409 193 N HA 0.005 4.739 4.740 -0.011 0.000 0.179 193 N C 2.033 177.604 175.510 0.103 0.000 1.032 193 N CA 0.508 53.633 53.050 0.126 0.000 0.898 193 N CB 0.023 38.631 38.487 0.202 0.000 0.971 193 N HN 0.307 nan 8.380 nan 0.000 0.441 194 L N 0.275 121.465 121.223 -0.056 0.000 2.044 194 L HA 0.082 4.415 4.340 -0.011 0.000 0.205 194 L C 1.971 178.802 176.870 -0.065 0.000 1.075 194 L CA 1.240 55.939 54.840 -0.234 0.000 0.747 194 L CB -0.632 40.967 42.059 -0.768 0.000 0.903 194 L HN 0.024 nan 8.230 nan 0.000 0.435 195 F N -1.298 118.482 119.950 -0.283 0.000 2.120 195 F HA -0.300 4.220 4.527 -0.011 0.000 0.300 195 F C 2.832 178.381 175.800 -0.417 0.000 1.095 195 F CA 1.016 58.754 58.000 -0.436 0.000 1.249 195 F CB -0.586 38.195 39.000 -0.366 0.000 0.995 195 F HN 0.211 nan 8.300 nan 0.000 0.480 196 S N 0.065 115.783 115.700 0.030 0.000 2.371 196 S HA -0.191 4.272 4.470 -0.011 0.000 0.224 196 S C 2.011 176.674 174.600 0.106 0.000 1.029 196 S CA 1.273 59.507 58.200 0.056 0.000 0.978 196 S CB -0.193 63.062 63.200 0.091 0.000 0.833 196 S HN 0.097 nan 8.310 nan 0.000 0.466 197 K N 0.780 121.261 120.400 0.135 0.000 2.063 197 K HA -0.019 4.294 4.320 -0.011 0.000 0.208 197 K C 1.606 178.310 176.600 0.174 0.000 1.048 197 K CA 1.616 57.994 56.287 0.151 0.000 0.928 197 K CB -0.946 31.657 32.500 0.171 0.000 0.713 197 K HN 0.391 nan 8.250 nan 0.000 0.442 198 F N 0.623 120.554 119.950 -0.031 0.000 2.075 198 F HA -0.153 4.367 4.527 -0.012 0.000 0.297 198 F C 2.226 178.056 175.800 0.049 0.000 1.113 198 F CA 1.959 59.947 58.000 -0.021 0.000 1.218 198 F CB -0.805 38.148 39.000 -0.078 0.000 0.984 198 F HN 0.297 nan 8.300 nan 0.000 0.472 199 H N -0.861 118.301 119.070 0.154 0.000 2.422 199 H HA -0.109 4.440 4.556 -0.011 0.000 0.298 199 H C 1.906 177.248 175.328 0.023 0.000 1.098 199 H CA 1.008 57.084 56.048 0.046 0.000 1.315 199 H CB -0.160 29.624 29.762 0.036 0.000 1.382 199 H HN 0.213 nan 8.280 nan 0.000 0.523 200 L N 0.284 121.607 121.223 0.167 0.000 2.592 200 L HA 0.038 4.371 4.340 -0.011 0.000 0.227 200 L C 0.379 177.287 176.870 0.065 0.000 1.127 200 L CA 0.227 55.126 54.840 0.098 0.000 0.884 200 L CB 0.207 42.319 42.059 0.089 0.000 1.065 200 L HN 0.287 nan 8.230 nan 0.000 0.457 201 N N -0.023 118.703 118.700 0.043 0.000 2.599 201 N HA 0.223 4.956 4.740 -0.011 0.000 0.309 201 N C -2.505 173.003 175.510 -0.004 0.000 1.743 201 N CA -1.022 52.034 53.050 0.009 0.000 0.918 201 N CB 0.818 39.285 38.487 -0.033 0.000 1.339 201 N HN -0.056 nan 8.380 nan 0.000 0.493 202 P HA 0.096 nan 4.420 nan 0.000 0.260 202 P C 0.509 177.979 177.300 0.284 0.000 1.185 202 P CA 0.847 63.944 63.100 -0.005 0.000 0.763 202 P CB 0.590 32.112 31.700 -0.296 0.000 0.776 203 G N 1.082 110.041 108.800 0.265 0.000 2.333 203 G HA2 0.162 4.116 3.960 -0.011 0.000 0.288 203 G HA3 0.162 4.116 3.960 -0.011 0.000 0.288 203 G C 0.228 175.213 174.900 0.142 0.000 1.286 203 G CA -0.215 45.055 45.100 0.283 0.000 0.865 203 G HN 0.329 nan 8.290 nan 0.000 0.506 204 V N -0.928 119.038 119.914 0.088 0.000 3.646 204 V HA 0.303 4.416 4.120 -0.011 0.000 0.277 204 V C 1.747 177.869 176.094 0.047 0.000 1.274 204 V CA 1.422 63.759 62.300 0.061 0.000 1.164 204 V CB -0.098 31.749 31.823 0.041 0.000 0.926 204 V HN 0.611 nan 8.190 nan 0.000 0.442 205 V N 1.801 121.721 119.914 0.010 0.000 2.492 205 V HA -0.090 4.023 4.120 -0.011 0.000 0.241 205 V C 2.860 178.905 176.094 -0.080 0.000 1.041 205 V CA 2.273 64.558 62.300 -0.024 0.000 1.057 205 V CB -0.138 31.658 31.823 -0.046 0.000 0.711 205 V HN 0.735 nan 8.190 nan 0.000 0.468 206 T N -1.868 112.571 114.554 -0.192 0.000 3.023 206 T HA 0.116 4.459 4.350 -0.011 0.000 0.266 206 T C 1.639 176.284 174.700 -0.092 0.000 1.093 206 T CA 0.998 62.820 62.100 -0.462 0.000 1.129 206 T CB -0.027 68.271 68.868 -0.951 0.000 0.899 206 T HN 0.997 nan 8.240 nan 0.000 0.491 207 G N 0.356 109.181 108.800 0.042 0.000 2.153 207 G HA2 -0.257 3.696 3.960 -0.011 0.000 0.252 207 G HA3 -0.257 3.696 3.960 -0.011 0.000 0.252 207 G C 0.202 175.174 174.900 0.120 0.000 0.994 207 G CA 0.071 45.247 45.100 0.126 0.000 0.698 207 G HN 0.952 nan 8.290 nan 0.000 0.521 208 C N -1.239 118.104 119.300 0.072 0.000 2.971 208 C HA 0.898 5.351 4.460 -0.011 0.000 0.310 208 C C 1.207 176.244 174.990 0.079 0.000 1.285 208 C CA 0.313 59.394 59.018 0.104 0.000 1.593 208 C CB 1.655 29.498 27.740 0.172 0.000 2.076 208 C HN 1.366 nan 8.230 nan 0.000 0.472 209 A N 1.936 124.785 122.820 0.048 0.000 2.498 209 A HA 0.398 4.712 4.320 -0.011 0.000 0.238 209 A C 0.227 177.700 177.584 -0.184 0.000 1.225 209 A CA 0.197 52.218 52.037 -0.027 0.000 0.978 209 A CB -0.216 19.004 19.000 0.367 0.000 1.142 209 A HN 0.826 nan 8.150 nan 0.000 0.552 210 V N 0.947 120.593 119.914 -0.447 0.000 2.644 210 V HA 0.357 4.470 4.120 -0.011 0.000 0.305 210 V C 1.651 177.613 176.094 -0.221 0.000 1.053 210 V CA 1.748 63.684 62.300 -0.607 0.000 1.186 210 V CB 0.130 31.626 31.823 -0.544 0.000 0.895 210 V HN 1.265 nan 8.190 nan 0.000 0.490 211 G N 2.885 111.542 108.800 -0.239 0.000 2.175 211 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.244 211 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.244 211 G C 0.426 175.235 174.900 -0.151 0.000 0.982 211 G CA 0.015 44.962 45.100 -0.255 0.000 0.641 211 G HN 1.362 nan 8.290 nan 0.000 0.527 212 C N 0.091 119.289 119.300 -0.170 0.000 2.595 212 C HA 0.719 5.172 4.460 -0.011 0.000 0.384 212 C C 0.303 175.252 174.990 -0.068 0.000 1.289 212 C CA -0.522 58.355 59.018 -0.235 0.000 2.372 212 C CB 1.552 28.877 27.740 -0.692 0.000 2.593 212 C HN 0.493 nan 8.230 nan 0.000 0.639 213 D N 2.178 122.588 120.400 0.017 0.000 2.460 213 D HA 0.413 5.046 4.640 -0.011 0.000 0.232 213 D C -1.660 174.722 176.300 0.137 0.000 1.079 213 D CA -2.192 51.831 54.000 0.038 0.000 0.864 213 D CB 1.441 42.259 40.800 0.029 0.000 1.048 213 D HN 0.308 nan 8.370 nan 0.000 0.523 214 P HA -0.177 nan 4.420 nan 0.000 0.217 214 P C 0.938 178.221 177.300 -0.028 0.000 1.151 214 P CA 1.141 64.192 63.100 -0.083 0.000 0.849 214 P CB 0.300 31.648 31.700 -0.587 0.000 0.787 215 E N -1.088 119.115 120.200 0.005 0.000 2.130 215 E HA -0.185 4.158 4.350 -0.011 0.000 0.196 215 E C 1.706 178.619 176.600 0.521 0.000 0.998 215 E CA 2.039 58.603 56.400 0.274 0.000 0.806 215 E CB -0.527 29.406 29.700 0.388 0.000 0.738 215 E HN 0.467 nan 8.360 nan 0.000 0.459 216 T N -2.465 112.270 114.554 0.302 0.000 3.000 216 T HA 0.014 4.357 4.350 -0.011 0.000 0.248 216 T C 1.569 176.533 174.700 0.440 0.000 1.034 216 T CA -0.307 61.946 62.100 0.254 0.000 1.060 216 T CB -0.338 68.457 68.868 -0.121 0.000 0.983 216 T HN 0.048 nan 8.240 nan 0.000 0.482 217 F N 0.638 120.783 119.950 0.325 0.000 2.293 217 F HA 0.248 4.768 4.527 -0.012 0.000 0.300 217 F C 1.985 178.102 175.800 0.527 0.000 1.086 217 F CA 0.337 58.569 58.000 0.387 0.000 1.375 217 F CB -0.338 38.901 39.000 0.398 0.000 1.045 217 F HN 0.193 nan 8.300 nan 0.000 0.516 218 W N 0.083 121.518 121.300 0.224 0.000 2.342 218 W HA -0.227 4.426 4.660 -0.011 0.000 0.297 218 W C 2.399 178.999 176.519 0.135 0.000 1.213 218 W CA 1.145 58.586 57.345 0.160 0.000 1.251 218 W CB -0.429 29.066 29.460 0.059 0.000 1.136 218 W HN -0.053 nan 8.180 nan 0.000 0.526 219 S N -0.004 115.909 115.700 0.354 0.000 2.447 219 S HA -0.127 4.336 4.470 -0.011 0.000 0.233 219 S C 1.390 176.018 174.600 0.047 0.000 1.006 219 S CA 1.132 59.447 58.200 0.192 0.000 0.957 219 S CB -0.147 63.187 63.200 0.224 0.000 0.773 219 S HN 0.318 nan 8.310 nan 0.000 0.507 220 K N 0.685 121.063 120.400 -0.036 0.000 2.284 220 K HA 0.264 4.577 4.320 -0.011 0.000 0.198 220 K C 1.736 178.172 176.600 -0.273 0.000 1.048 220 K CA 0.255 56.448 56.287 -0.156 0.000 0.987 220 K CB -0.085 32.301 32.500 -0.190 0.000 0.800 220 K HN 0.273 nan 8.250 nan 0.000 0.486 221 I N 1.869 122.217 120.570 -0.371 0.000 2.091 221 I HA -0.252 3.911 4.170 -0.011 0.000 0.239 221 I C -0.853 175.108 176.117 -0.260 0.000 1.061 221 I CA 1.644 62.734 61.300 -0.349 0.000 1.317 221 I CB -1.339 36.479 38.000 -0.303 0.000 1.031 221 I HN 0.041 nan 8.210 nan 0.000 0.401 222 P HA -0.126 nan 4.420 nan 0.000 0.216 222 P C 0.753 177.926 177.300 -0.213 0.000 1.150 222 P CA 1.204 64.035 63.100 -0.449 0.000 0.843 222 P CB 0.032 31.290 31.700 -0.736 0.000 0.787 226 D N 2.144 122.505 120.400 -0.064 0.000 2.508 226 D HA 0.418 5.051 4.640 -0.011 0.000 0.224 226 D C 0.227 176.469 176.300 -0.097 0.000 1.171 226 D CA 0.456 54.412 54.000 -0.073 0.000 1.006 226 D CB 0.864 41.619 40.800 -0.076 0.000 1.073 226 D HN 0.549 nan 8.370 nan 0.000 0.513 227 G N 1.191 109.935 108.800 -0.093 0.000 2.672 227 G HA2 0.130 4.084 3.960 -0.011 0.000 0.292 227 G HA3 0.130 4.084 3.960 -0.011 0.000 0.292 227 G C -0.216 174.618 174.900 -0.110 0.000 1.375 227 G CA -0.597 44.425 45.100 -0.130 0.000 0.890 227 G HN 0.131 nan 8.290 nan 0.000 0.476 228 D N -0.781 119.547 120.400 -0.121 0.000 2.519 228 D HA 0.205 4.839 4.640 -0.011 0.000 0.238 228 D C -0.213 176.043 176.300 -0.072 0.000 1.192 228 D CA -0.215 53.738 54.000 -0.078 0.000 0.835 228 D CB -0.282 40.485 40.800 -0.054 0.000 0.975 228 D HN 0.476 nan 8.370 nan 0.000 0.490 229 C N 1.271 120.507 119.300 -0.107 0.000 3.098 229 C HA 0.358 4.812 4.460 -0.011 0.000 0.391 229 C C -0.622 174.234 174.990 -0.223 0.000 1.088 229 C CA -1.174 57.764 59.018 -0.132 0.000 1.294 229 C CB -1.121 26.579 27.740 -0.068 0.000 1.677 229 C HN 0.306 nan 8.230 nan 0.000 0.510 233 F N -1.518 118.463 119.950 0.052 0.000 2.900 233 F HA 0.709 5.231 4.527 -0.008 0.000 0.321 233 F C -1.733 174.036 175.800 -0.051 0.000 1.160 233 F CA -1.390 56.619 58.000 0.015 0.000 0.890 233 F CB 0.228 39.283 39.000 0.093 0.000 1.334 233 F HN 0.446 nan 8.300 nan 0.000 0.459 234 D N 0.171 120.745 120.400 0.291 0.000 2.269 234 D HA 0.358 4.991 4.640 -0.011 0.000 0.244 234 D C -1.466 174.887 176.300 0.088 0.000 0.992 234 D CA -0.072 54.031 54.000 0.172 0.000 0.894 234 D CB 2.195 43.051 40.800 0.093 0.000 1.248 234 D HN 0.549 nan 8.370 nan 0.000 0.468 235 Y N -0.055 120.362 120.300 0.195 0.000 2.387 235 Y HA 0.235 4.778 4.550 -0.012 0.000 0.336 235 Y C 0.826 176.797 175.900 0.118 0.000 1.067 235 Y CA -0.461 57.741 58.100 0.170 0.000 1.114 235 Y CB 1.876 40.494 38.460 0.265 0.000 1.208 235 Y HN 0.048 nan 8.280 nan 0.000 0.458 236 T N 3.974 118.690 114.554 0.269 0.000 2.762 236 T HA 0.102 4.445 4.350 -0.011 0.000 0.303 236 T C -0.200 174.588 174.700 0.147 0.000 0.977 236 T CA -0.414 61.781 62.100 0.157 0.000 0.961 236 T CB -0.507 68.421 68.868 0.100 0.000 0.944 236 T HN 0.690 nan 8.240 nan 0.000 0.481 237 N N 2.428 121.200 118.700 0.121 0.000 2.681 237 N HA -0.234 4.499 4.740 -0.011 0.000 0.259 237 N C 0.191 175.750 175.510 0.081 0.000 1.066 237 N CA 0.402 53.493 53.050 0.068 0.000 0.717 237 N CB -1.620 36.870 38.487 0.005 0.000 0.885 237 N HN 0.742 nan 8.380 nan 0.000 0.547 238 Y N 1.072 121.359 120.300 -0.020 0.000 2.049 238 Y HA -0.219 4.324 4.550 -0.011 0.000 0.277 238 Y C 1.906 177.730 175.900 -0.126 0.000 1.143 238 Y CA 2.362 60.374 58.100 -0.146 0.000 1.115 238 Y CB -0.321 37.997 38.460 -0.236 0.000 0.975 238 Y HN 0.421 nan 8.280 nan 0.000 0.487 239 D N -0.198 120.263 120.400 0.102 0.000 2.157 239 D HA -0.188 4.446 4.640 -0.011 0.000 0.191 239 D C 1.602 177.842 176.300 -0.100 0.000 1.004 239 D CA 1.840 55.846 54.000 0.010 0.000 0.854 239 D CB -0.893 39.938 40.800 0.053 0.000 0.936 239 D HN 0.468 nan 8.370 nan 0.000 0.446 240 G N -1.070 107.650 108.800 -0.132 0.000 3.639 240 G HA2 0.243 4.196 3.960 -0.011 0.000 0.279 240 G HA3 0.243 4.196 3.960 -0.011 0.000 0.279 240 G C 0.530 175.339 174.900 -0.152 0.000 1.312 240 G CA -0.168 44.805 45.100 -0.211 0.000 1.355 240 G HN 0.091 nan 8.290 nan 0.000 0.595 241 S N -0.321 115.302 115.700 -0.128 0.000 2.820 241 S HA 0.204 4.667 4.470 -0.011 0.000 0.265 241 S C 0.311 174.900 174.600 -0.018 0.000 1.043 241 S CA -0.318 57.844 58.200 -0.062 0.000 1.245 241 S CB 0.572 63.738 63.200 -0.057 0.000 1.187 241 S HN 0.192 nan 8.310 nan 0.000 0.673 242 I N 4.169 124.693 120.570 -0.077 0.000 2.483 242 I HA 0.146 4.309 4.170 -0.011 0.000 0.291 242 I C 0.829 177.131 176.117 0.308 0.000 1.112 242 I CA 0.004 61.354 61.300 0.083 0.000 1.350 242 I CB -0.962 37.017 38.000 -0.036 0.000 1.419 242 I HN 0.310 nan 8.210 nan 0.000 0.523 243 H N 9.592 128.872 119.070 0.350 0.000 2.679 243 H HA 0.122 4.671 4.556 -0.011 0.000 0.369 243 H C -1.711 173.727 175.328 0.184 0.000 1.178 243 H CA -1.336 54.817 56.048 0.174 0.000 1.419 243 H CB 1.471 31.267 29.762 0.056 0.000 1.458 243 H HN 0.242 nan 8.280 nan 0.000 0.605 244 P HA -0.148 nan 4.420 nan 0.000 0.219 244 P C 1.674 179.134 177.300 0.266 0.000 1.146 244 P CA 1.868 65.046 63.100 0.131 0.000 0.808 244 P CB -0.095 31.541 31.700 -0.107 0.000 0.779 245 I N -4.810 115.943 120.570 0.305 0.000 2.286 245 I HA -0.175 3.988 4.170 -0.011 0.000 0.248 245 I C 1.809 177.867 176.117 -0.097 0.000 1.115 245 I CA 1.484 62.750 61.300 -0.057 0.000 1.392 245 I CB -1.327 36.425 38.000 -0.413 0.000 1.065 245 I HN -0.049 nan 8.210 nan 0.000 0.418 246 W N 0.474 121.855 121.300 0.135 0.000 2.425 246 W HA -0.022 4.630 4.660 -0.013 0.000 0.277 246 W C 2.148 178.625 176.519 -0.070 0.000 1.231 246 W CA 0.087 57.422 57.345 -0.017 0.000 1.248 246 W CB -0.442 28.954 29.460 -0.106 0.000 1.117 246 W HN 0.038 nan 8.180 nan 0.000 0.568 247 F N 0.563 120.617 119.950 0.174 0.000 2.206 247 F HA -0.080 4.440 4.527 -0.012 0.000 0.298 247 F C 2.483 178.311 175.800 0.048 0.000 1.090 247 F CA 1.473 59.519 58.000 0.076 0.000 1.323 247 F CB -0.540 38.480 39.000 0.034 0.000 1.028 247 F HN -0.271 nan 8.300 nan 0.000 0.492 248 K N 0.439 120.969 120.400 0.216 0.000 2.026 248 K HA -0.156 4.157 4.320 -0.011 0.000 0.208 248 K C 2.280 178.940 176.600 0.099 0.000 1.048 248 K CA 1.167 57.528 56.287 0.124 0.000 0.929 248 K CB -0.301 32.245 32.500 0.076 0.000 0.713 248 K HN 0.196 nan 8.250 nan 0.000 0.439 249 A N 1.553 124.437 122.820 0.106 0.000 1.883 249 A HA -0.192 4.121 4.320 -0.011 0.000 0.217 249 A C 2.051 179.706 177.584 0.118 0.000 1.186 249 A CA 1.551 53.663 52.037 0.124 0.000 0.624 249 A CB -0.751 18.370 19.000 0.202 0.000 0.822 249 A HN 0.401 nan 8.150 nan 0.000 0.444 250 L N 0.287 121.563 121.223 0.089 0.000 2.012 250 L HA 0.013 4.346 4.340 -0.011 0.000 0.210 250 L C 1.681 178.567 176.870 0.028 0.000 1.073 250 L CA 1.663 56.520 54.840 0.029 0.000 0.748 250 L CB -1.496 40.496 42.059 -0.111 0.000 0.891 250 L HN 0.355 nan 8.230 nan 0.000 0.431 254 L N 0.925 122.194 121.223 0.076 0.000 2.083 254 L HA -0.139 4.195 4.340 -0.011 0.000 0.209 254 L C 2.244 179.228 176.870 0.190 0.000 1.083 254 L CA 2.204 57.119 54.840 0.125 0.000 0.752 254 L CB -0.422 41.706 42.059 0.116 0.000 0.899 254 L HN 0.446 nan 8.230 nan 0.000 0.433 255 D N 0.409 120.888 120.400 0.131 0.000 2.092 255 D HA -0.189 4.444 4.640 -0.011 0.000 0.193 255 D C 1.820 178.177 176.300 0.095 0.000 0.994 255 D CA 1.200 55.264 54.000 0.107 0.000 0.828 255 D CB -0.110 40.736 40.800 0.076 0.000 0.963 255 D HN 0.199 nan 8.370 nan 0.000 0.450 256 N N -0.030 118.720 118.700 0.084 0.000 2.430 256 N HA -0.101 4.632 4.740 -0.011 0.000 0.186 256 N C 1.445 177.003 175.510 0.080 0.000 1.032 256 N CA 0.357 53.447 53.050 0.067 0.000 0.893 256 N CB -0.057 38.463 38.487 0.054 0.000 0.957 256 N HN 0.379 nan 8.380 nan 0.000 0.442 257 L N -0.573 120.730 121.223 0.133 0.000 2.640 257 L HA 0.184 4.517 4.340 -0.011 0.000 0.230 257 L C 0.074 177.078 176.870 0.222 0.000 1.123 257 L CA -0.045 54.913 54.840 0.197 0.000 0.900 257 L CB 0.112 42.330 42.059 0.264 0.000 1.146 257 L HN -0.142 nan 8.230 nan 0.000 0.484 258 S N -0.231 115.552 115.700 0.138 0.000 3.909 258 S HA -0.135 4.328 4.470 -0.011 0.000 0.326 258 S C -0.203 174.336 174.600 -0.101 0.000 1.083 258 S CA 0.383 58.586 58.200 0.006 0.000 0.939 258 S CB -1.499 61.654 63.200 -0.078 0.000 0.886 258 S HN 0.235 nan 8.310 nan 0.000 0.496 259 F N 1.361 121.339 119.950 0.047 0.000 2.575 259 F HA 0.502 5.022 4.527 -0.011 0.000 0.330 259 F C 0.738 176.588 175.800 0.083 0.000 1.056 259 F CA -1.153 56.896 58.000 0.082 0.000 0.964 259 F CB 0.593 39.714 39.000 0.201 0.000 1.258 259 F HN 0.049 nan 8.300 nan 0.000 0.484 260 N N 2.818 121.660 118.700 0.236 0.000 2.386 260 N HA 0.008 4.741 4.740 -0.011 0.000 0.273 260 N C -2.072 173.568 175.510 0.217 0.000 1.331 260 N CA -0.606 52.511 53.050 0.111 0.000 0.891 260 N CB 0.948 39.382 38.487 -0.088 0.000 1.139 260 N HN 0.203 nan 8.380 nan 0.000 0.487 261 P HA 0.044 nan 4.420 nan 0.000 0.235 261 P C 0.837 178.188 177.300 0.085 0.000 1.177 261 P CA 0.859 64.024 63.100 0.108 0.000 0.785 261 P CB 0.353 32.100 31.700 0.078 0.000 0.885 262 T N -3.855 110.740 114.554 0.068 0.000 3.023 262 T HA 0.144 4.487 4.350 -0.011 0.000 0.249 262 T C 1.757 176.490 174.700 0.055 0.000 1.050 262 T CA -0.074 62.057 62.100 0.050 0.000 1.088 262 T CB -1.030 67.853 68.868 0.025 0.000 0.946 262 T HN -0.043 nan 8.240 nan 0.000 0.480 263 L N 1.696 122.944 121.223 0.040 0.000 2.081 263 L HA -0.056 4.277 4.340 -0.011 0.000 0.212 263 L C 2.505 179.461 176.870 0.143 0.000 1.080 263 L CA 1.790 56.625 54.840 -0.009 0.000 0.754 263 L CB -0.450 41.479 42.059 -0.217 0.000 0.893 263 L HN 0.442 nan 8.230 nan 0.000 0.433 264 I N -3.543 117.128 120.570 0.168 0.000 3.010 264 I HA -0.191 3.972 4.170 -0.011 0.000 0.271 264 I C 1.770 178.004 176.117 0.194 0.000 1.293 264 I CA 0.877 62.289 61.300 0.188 0.000 1.452 264 I CB -0.645 37.306 38.000 -0.082 0.000 1.082 264 I HN 0.262 nan 8.210 nan 0.000 0.484 265 N N 2.211 120.976 118.700 0.109 0.000 2.331 265 N HA -0.076 4.657 4.740 -0.011 0.000 0.180 265 N C 1.677 177.160 175.510 -0.045 0.000 1.019 265 N CA 0.875 53.920 53.050 -0.008 0.000 0.881 265 N CB -0.212 38.275 38.487 -0.000 0.000 0.972 265 N HN 0.541 nan 8.380 nan 0.000 0.435 266 R N 0.421 120.971 120.500 0.082 0.000 2.357 266 R HA 0.076 4.410 4.340 -0.011 0.000 0.202 266 R C 1.598 177.928 176.300 0.050 0.000 1.047 266 R CA 0.374 56.530 56.100 0.092 0.000 1.034 266 R CB 0.052 30.488 30.300 0.227 0.000 0.875 266 R HN 0.243 nan 8.270 nan 0.000 0.473 267 L N -1.589 119.647 121.223 0.022 0.000 2.388 267 L HA -0.019 4.314 4.340 -0.011 0.000 0.209 267 L C 2.435 179.096 176.870 -0.348 0.000 1.061 267 L CA 0.083 54.919 54.840 -0.006 0.000 0.834 267 L CB -0.189 42.022 42.059 0.253 0.000 1.029 267 L HN 0.226 nan 8.230 nan 0.000 0.473 268 C N 0.876 119.691 119.300 -0.809 0.000 2.462 268 C HA -0.013 4.440 4.460 -0.011 0.000 0.278 268 C C 1.128 175.813 174.990 -0.509 0.000 1.253 268 C CA 0.541 58.842 59.018 -1.195 0.000 1.713 268 C CB -0.718 26.292 27.740 -1.216 0.000 2.049 268 C HN 0.436 nan 8.230 nan 0.000 0.477 269 N N 1.419 119.919 118.700 -0.333 0.000 2.817 269 N HA 0.230 4.964 4.740 -0.011 0.000 0.234 269 N C -0.771 174.616 175.510 -0.204 0.000 1.066 269 N CA 0.164 53.077 53.050 -0.229 0.000 0.926 269 N CB 1.113 39.502 38.487 -0.163 0.000 1.176 269 N HN 0.651 nan 8.380 nan 0.000 0.506 270 S N 0.346 115.888 115.700 -0.265 0.000 2.541 270 S HA 0.516 4.979 4.470 -0.011 0.000 0.283 270 S C -0.029 174.297 174.600 -0.457 0.000 1.196 270 S CA -0.808 57.229 58.200 -0.271 0.000 1.062 270 S CB 1.764 64.860 63.200 -0.172 0.000 1.009 270 S HN 0.097 nan 8.310 nan 0.000 0.502 271 K N 2.489 122.721 120.400 -0.281 0.000 2.262 271 K HA 0.407 4.720 4.320 -0.011 0.000 0.282 271 K C -0.309 176.095 176.600 -0.327 0.000 1.066 271 K CA -0.057 56.014 56.287 -0.361 0.000 0.901 271 K CB 0.371 32.801 32.500 -0.116 0.000 1.089 271 K HN 0.710 nan 8.250 nan 0.000 0.476 272 H N 1.446 120.028 119.070 -0.815 0.000 2.676 272 H HA 0.606 5.155 4.556 -0.011 0.000 0.352 272 H C -0.385 174.534 175.328 -0.683 0.000 1.193 272 H CA -1.305 54.261 56.048 -0.804 0.000 1.243 272 H CB 1.865 30.890 29.762 -1.228 0.000 1.751 272 H HN 0.249 nan 8.280 nan 0.000 0.567 273 I N 2.204 122.676 120.570 -0.162 0.000 2.590 273 I HA -0.001 4.162 4.170 -0.011 0.000 0.283 273 I C -0.963 175.293 176.117 0.231 0.000 1.154 273 I CA -0.249 61.085 61.300 0.055 0.000 1.067 273 I CB 1.189 39.190 38.000 0.001 0.000 1.243 273 I HN 0.417 nan 8.210 nan 0.000 0.451 274 F N 6.474 126.570 119.950 0.243 0.000 2.558 274 F HA 0.382 4.903 4.527 -0.010 0.000 0.172 274 F C 1.650 177.559 175.800 0.182 0.000 0.933 274 F CA 0.335 58.482 58.000 0.246 0.000 0.974 274 F CB 0.154 39.389 39.000 0.391 0.000 2.263 274 F HN 0.239 nan 8.300 nan 0.000 0.690 275 K N 0.203 120.261 120.400 -0.571 0.000 1.993 275 K HA -0.016 4.298 4.320 -0.011 0.000 0.220 275 K C 1.097 177.652 176.600 -0.074 0.000 1.028 275 K CA 1.650 57.683 56.287 -0.424 0.000 0.994 275 K CB -0.741 31.435 32.500 -0.540 0.000 0.788 275 K HN 0.470 nan 8.250 nan 0.000 0.445 276 S N 0.602 116.284 115.700 -0.030 0.000 2.526 276 S HA 0.140 4.604 4.470 -0.011 0.000 0.245 276 S C -0.251 174.393 174.600 0.074 0.000 1.103 276 S CA -0.757 57.472 58.200 0.048 0.000 1.095 276 S CB -0.079 63.148 63.200 0.044 0.000 0.826 276 S HN 0.389 nan 8.310 nan 0.000 0.468 277 T N -1.594 113.041 114.554 0.136 0.000 2.896 277 T HA 0.691 5.034 4.350 -0.011 0.000 0.297 277 T C -1.329 173.576 174.700 0.343 0.000 1.108 277 T CA -0.778 61.428 62.100 0.177 0.000 1.004 277 T CB 1.716 70.681 68.868 0.162 0.000 1.159 277 T HN 0.296 nan 8.240 nan 0.000 0.499 278 Y N 1.594 122.009 120.300 0.192 0.000 2.499 278 Y HA 0.691 5.234 4.550 -0.011 0.000 0.347 278 Y C -1.675 174.403 175.900 0.297 0.000 0.987 278 Y CA -1.246 56.968 58.100 0.190 0.000 1.044 278 Y CB 2.014 40.512 38.460 0.064 0.000 1.245 278 Y HN 0.984 nan 8.280 nan 0.000 0.461 279 Y N 1.336 121.287 120.300 -0.582 0.000 2.465 279 Y HA 0.494 5.037 4.550 -0.011 0.000 0.323 279 Y C -1.864 173.701 175.900 -0.558 0.000 1.191 279 Y CA -1.224 56.646 58.100 -0.385 0.000 1.082 279 Y CB 0.820 39.185 38.460 -0.160 0.000 1.334 279 Y HN 0.584 nan 8.280 nan 0.000 0.449 280 E N 3.039 123.023 120.200 -0.361 0.000 2.204 280 E HA 0.652 4.995 4.350 -0.011 0.000 0.276 280 E C -1.075 175.362 176.600 -0.271 0.000 0.974 280 E CA -1.305 54.855 56.400 -0.400 0.000 0.815 280 E CB 2.927 32.503 29.700 -0.208 0.000 1.119 280 E HN 0.503 nan 8.360 nan 0.000 0.393 281 V N 1.817 121.519 119.914 -0.354 0.000 2.667 281 V HA 0.307 4.420 4.120 -0.011 0.000 0.308 281 V C -0.355 175.639 176.094 -0.167 0.000 1.048 281 V CA -0.821 61.360 62.300 -0.199 0.000 0.928 281 V CB 1.741 33.469 31.823 -0.157 0.000 1.004 281 V HN 0.639 nan 8.190 nan 0.000 0.444 282 E N 2.101 122.240 120.200 -0.101 0.000 2.255 282 E HA 0.610 4.953 4.350 -0.011 0.000 0.245 282 E C -0.047 176.479 176.600 -0.123 0.000 0.909 282 E CA 0.686 57.009 56.400 -0.129 0.000 0.747 282 E CB 0.682 30.319 29.700 -0.105 0.000 1.215 282 E HN 1.191 nan 8.360 nan 0.000 0.424 283 G N 2.033 110.732 108.800 -0.169 0.000 2.434 283 G HA2 0.412 4.366 3.960 -0.011 0.000 0.671 283 G HA3 0.412 4.366 3.960 -0.011 0.000 0.671 283 G C 0.323 175.205 174.900 -0.029 0.000 1.280 283 G CA -0.364 44.669 45.100 -0.110 0.000 0.975 283 G HN 1.330 nan 8.290 nan 0.000 0.510 284 G N -2.492 106.353 108.800 0.076 0.000 2.901 284 G HA2 0.301 4.254 3.960 -0.011 0.000 0.654 284 G HA3 0.301 4.254 3.960 -0.011 0.000 0.654 284 G C -0.175 174.839 174.900 0.189 0.000 1.550 284 G CA 0.359 45.504 45.100 0.074 0.000 0.978 284 G HN 1.946 nan 8.290 nan 0.000 0.566 285 V N 2.411 122.424 119.914 0.165 0.000 2.459 285 V HA 0.509 4.622 4.120 -0.011 0.000 0.295 285 V C -1.839 174.342 176.094 0.145 0.000 1.029 285 V CA -1.386 61.060 62.300 0.243 0.000 0.874 285 V CB 2.214 34.170 31.823 0.222 0.000 0.985 285 V HN 0.675 nan 8.190 nan 0.000 0.438 286 P HA 0.092 nan 4.420 nan 0.000 0.263 286 P C -0.096 177.231 177.300 0.046 0.000 1.247 286 P CA 0.184 63.341 63.100 0.095 0.000 0.876 286 P CB 0.070 31.825 31.700 0.091 0.000 0.928 287 S N 3.707 119.420 115.700 0.021 0.000 2.714 287 S HA 0.287 4.750 4.470 -0.011 0.000 0.318 287 S C 1.068 175.666 174.600 -0.003 0.000 1.219 287 S CA 0.844 59.052 58.200 0.012 0.000 1.175 287 S CB -1.060 62.138 63.200 -0.005 0.000 0.961 287 S HN 0.856 nan 8.310 nan 0.000 0.518 288 G N 2.090 110.893 108.800 0.004 0.000 3.115 288 G HA2 -0.132 3.822 3.960 -0.011 0.000 0.291 288 G HA3 -0.132 3.822 3.960 -0.011 0.000 0.291 288 G C -0.194 174.691 174.900 -0.026 0.000 1.012 288 G CA -0.433 44.662 45.100 -0.009 0.000 0.929 288 G HN 0.823 nan 8.290 nan 0.000 0.413 289 C N 1.235 120.511 119.300 -0.041 0.000 3.221 289 C HA 0.837 5.290 4.460 -0.011 0.000 0.371 289 C C 2.179 177.115 174.990 -0.090 0.000 2.951 289 C CA 0.578 59.556 59.018 -0.068 0.000 1.273 289 C CB 1.011 28.703 27.740 -0.080 0.000 3.371 289 C HN 1.212 nan 8.230 nan 0.000 0.457 290 S N 0.266 115.895 115.700 -0.119 0.000 2.406 290 S HA 0.009 4.473 4.470 -0.011 0.000 0.211 290 S C 1.169 175.648 174.600 -0.201 0.000 1.045 290 S CA 1.969 60.120 58.200 -0.083 0.000 1.058 290 S CB -0.826 62.376 63.200 0.003 0.000 1.044 290 S HN 1.079 nan 8.310 nan 0.000 0.413 291 G N 0.346 108.984 108.800 -0.271 0.000 3.949 291 G HA2 0.294 4.248 3.960 -0.011 0.000 0.295 291 G HA3 0.294 4.248 3.960 -0.011 0.000 0.295 291 G C 0.672 175.158 174.900 -0.690 0.000 1.286 291 G CA 0.428 45.019 45.100 -0.848 0.000 1.171 291 G HN 0.570 nan 8.290 nan 0.000 0.586 292 T N -0.310 114.079 114.554 -0.275 0.000 2.821 292 T HA -0.125 4.218 4.350 -0.011 0.000 0.267 292 T C 2.683 177.309 174.700 -0.122 0.000 1.046 292 T CA 2.122 64.182 62.100 -0.066 0.000 1.139 292 T CB -0.054 68.814 68.868 0.000 0.000 0.871 292 T HN 0.261 nan 8.240 nan 0.000 0.454 293 S N 1.109 116.684 115.700 -0.208 0.000 2.353 293 S HA -0.046 4.417 4.470 -0.011 0.000 0.222 293 S C 1.961 176.414 174.600 -0.246 0.000 1.035 293 S CA 1.332 59.422 58.200 -0.184 0.000 1.025 293 S CB -0.354 62.724 63.200 -0.203 0.000 0.902 293 S HN 0.456 nan 8.310 nan 0.000 0.440 294 I N 0.751 121.062 120.570 -0.431 0.000 2.226 294 I HA -0.157 4.007 4.170 -0.011 0.000 0.245 294 I C 1.975 177.952 176.117 -0.233 0.000 1.100 294 I CA 1.494 62.537 61.300 -0.428 0.000 1.374 294 I CB -1.449 36.083 38.000 -0.780 0.000 1.057 294 I HN 0.322 nan 8.210 nan 0.000 0.413 295 F N 1.182 121.023 119.950 -0.183 0.000 2.146 295 F HA -0.207 4.313 4.527 -0.011 0.000 0.298 295 F C 2.383 178.120 175.800 -0.105 0.000 1.096 295 F CA 0.786 58.701 58.000 -0.141 0.000 1.275 295 F CB -0.473 38.463 39.000 -0.105 0.000 1.008 295 F HN 0.153 nan 8.300 nan 0.000 0.480 296 N N 0.329 119.101 118.700 0.120 0.000 2.120 296 N HA -0.106 4.627 4.740 -0.011 0.000 0.188 296 N C 0.875 176.421 175.510 0.060 0.000 1.024 296 N CA 0.884 54.004 53.050 0.115 0.000 0.852 296 N CB -0.492 38.069 38.487 0.124 0.000 1.003 296 N HN 0.018 nan 8.380 nan 0.000 0.424 300 N N 2.089 120.727 118.700 -0.103 0.000 2.166 300 N HA -0.102 4.631 4.740 -0.011 0.000 0.186 300 N C 1.341 176.725 175.510 -0.211 0.000 1.019 300 N CA 1.628 54.616 53.050 -0.104 0.000 0.856 300 N CB -0.231 38.242 38.487 -0.024 0.000 0.993 300 N HN 0.303 nan 8.380 nan 0.000 0.426 301 N N 0.470 119.006 118.700 -0.273 0.000 2.149 301 N HA -0.111 4.623 4.740 -0.011 0.000 0.188 301 N C 1.801 177.048 175.510 -0.438 0.000 1.019 301 N CA 0.916 53.688 53.050 -0.463 0.000 0.857 301 N CB -0.065 37.858 38.487 -0.939 0.000 0.997 301 N HN 0.359 nan 8.380 nan 0.000 0.426 302 I N 0.877 121.234 120.570 -0.354 0.000 2.286 302 I HA -0.198 3.966 4.170 -0.011 0.000 0.245 302 I C 2.153 178.125 176.117 -0.242 0.000 1.104 302 I CA 0.712 61.897 61.300 -0.192 0.000 1.397 302 I CB -0.145 37.840 38.000 -0.025 0.000 1.072 302 I HN 0.040 nan 8.210 nan 0.000 0.417 303 I N 0.614 120.893 120.570 -0.484 0.000 2.179 303 I HA -0.301 3.862 4.170 -0.011 0.000 0.242 303 I C 2.453 178.399 176.117 -0.284 0.000 1.088 303 I CA 1.275 62.206 61.300 -0.615 0.000 1.357 303 I CB -0.289 37.289 38.000 -0.703 0.000 1.051 303 I HN 0.148 nan 8.210 nan 0.000 0.409 304 I N 0.598 121.022 120.570 -0.244 0.000 2.163 304 I HA -0.295 3.868 4.170 -0.011 0.000 0.243 304 I C 2.654 178.624 176.117 -0.245 0.000 1.085 304 I CA 1.609 62.744 61.300 -0.276 0.000 1.347 304 I CB -1.315 36.383 38.000 -0.503 0.000 1.044 304 I HN 0.260 nan 8.210 nan 0.000 0.408 305 R N 0.217 120.589 120.500 -0.213 0.000 2.080 305 R HA -0.168 4.165 4.340 -0.011 0.000 0.236 305 R C 2.394 178.639 176.300 -0.092 0.000 1.137 305 R CA 2.427 58.441 56.100 -0.143 0.000 0.943 305 R CB -0.335 29.915 30.300 -0.083 0.000 0.846 305 R HN 0.352 nan 8.270 nan 0.000 0.431 306 T N 1.538 116.066 114.554 -0.043 0.000 2.622 306 T HA -0.149 4.194 4.350 -0.011 0.000 0.266 306 T C 1.821 176.554 174.700 0.056 0.000 1.047 306 T CA 1.418 63.545 62.100 0.045 0.000 1.159 306 T CB -0.270 68.674 68.868 0.126 0.000 0.863 306 T HN 0.154 nan 8.240 nan 0.000 0.422 307 L N 0.889 122.125 121.223 0.022 0.000 2.079 307 L HA -0.111 4.222 4.340 -0.011 0.000 0.210 307 L C 2.681 179.585 176.870 0.055 0.000 1.081 307 L CA 1.088 55.970 54.840 0.071 0.000 0.752 307 L CB -0.952 41.132 42.059 0.041 0.000 0.896 307 L HN 0.176 nan 8.230 nan 0.000 0.433 308 V N 0.050 119.962 119.914 -0.004 0.000 2.515 308 V HA -0.241 3.873 4.120 -0.011 0.000 0.250 308 V C 2.359 178.456 176.094 0.005 0.000 1.058 308 V CA 1.375 63.685 62.300 0.016 0.000 1.064 308 V CB -0.276 31.488 31.823 -0.099 0.000 0.675 308 V HN 0.358 nan 8.190 nan 0.000 0.461 309 L N -0.460 120.703 121.223 -0.100 0.000 2.156 309 L HA -0.088 4.246 4.340 -0.011 0.000 0.208 309 L C 2.238 178.983 176.870 -0.208 0.000 1.095 309 L CA 1.086 55.752 54.840 -0.290 0.000 0.770 309 L CB -0.533 41.173 42.059 -0.588 0.000 0.914 309 L HN 0.323 nan 8.230 nan 0.000 0.439 310 D N 0.347 120.795 120.400 0.081 0.000 2.123 310 D HA -0.099 4.534 4.640 -0.011 0.000 0.200 310 D C 2.187 178.544 176.300 0.094 0.000 0.976 310 D CA 1.448 55.606 54.000 0.263 0.000 0.831 310 D CB 0.086 41.056 40.800 0.283 0.000 0.974 310 D HN 0.279 nan 8.370 nan 0.000 0.469 311 A N -0.809 122.021 122.820 0.016 0.000 2.067 311 A HA 0.015 4.328 4.320 -0.011 0.000 0.217 311 A C 0.076 177.426 177.584 -0.389 0.000 1.156 311 A CA 0.685 52.608 52.037 -0.190 0.000 0.683 311 A CB -0.082 18.795 19.000 -0.205 0.000 0.808 311 A HN 0.192 nan 8.150 nan 0.000 0.455 312 Y N -1.205 119.084 120.300 -0.019 0.000 2.504 312 Y HA 0.477 5.023 4.550 -0.007 0.000 0.344 312 Y C 0.036 175.922 175.900 -0.023 0.000 1.023 312 Y CA -0.967 57.124 58.100 -0.016 0.000 1.020 312 Y CB 1.715 40.147 38.460 -0.046 0.000 1.282 312 Y HN -0.085 nan 8.280 nan 0.000 0.454 313 K N 0.489 121.013 120.400 0.207 0.000 2.139 313 K HA 0.409 4.722 4.320 -0.011 0.000 0.243 313 K C -0.669 176.025 176.600 0.157 0.000 0.983 313 K CA -0.860 55.467 56.287 0.067 0.000 0.890 313 K CB 0.867 33.360 32.500 -0.012 0.000 1.090 313 K HN 0.886 nan 8.250 nan 0.000 0.445 314 H N -1.041 118.073 119.070 0.073 0.000 3.080 314 H HA -0.165 4.384 4.556 -0.012 0.000 0.254 314 H C -0.326 175.057 175.328 0.092 0.000 1.179 314 H CA 0.304 56.398 56.048 0.077 0.000 1.144 314 H CB -1.241 28.569 29.762 0.080 0.000 1.261 314 H HN 0.294 nan 8.280 nan 0.000 0.333 315 I N 1.453 122.091 120.570 0.113 0.000 2.575 315 I HA 0.075 4.239 4.170 -0.011 0.000 0.285 315 I C 0.806 176.980 176.117 0.096 0.000 1.085 315 I CA 0.066 61.412 61.300 0.077 0.000 1.403 315 I CB 0.980 38.932 38.000 -0.080 0.000 1.409 315 I HN 0.225 nan 8.210 nan 0.000 0.557 316 D N 6.365 126.886 120.400 0.201 0.000 2.458 316 D HA 0.226 4.859 4.640 -0.011 0.000 0.258 316 D C 1.065 177.424 176.300 0.098 0.000 1.134 316 D CA -0.377 53.700 54.000 0.128 0.000 0.915 316 D CB 0.464 41.339 40.800 0.124 0.000 1.028 316 D HN 0.392 nan 8.370 nan 0.000 0.508 317 L N 1.937 123.115 121.223 -0.075 0.000 2.197 317 L HA -0.183 4.150 4.340 -0.011 0.000 0.215 317 L C 1.638 178.345 176.870 -0.272 0.000 1.095 317 L CA 1.319 56.000 54.840 -0.265 0.000 0.764 317 L CB -0.214 41.493 42.059 -0.586 0.000 0.897 317 L HN 0.438 nan 8.230 nan 0.000 0.436 318 D N 0.093 120.419 120.400 -0.123 0.000 2.218 318 D HA -0.177 4.456 4.640 -0.011 0.000 0.204 318 D C 1.724 178.049 176.300 0.043 0.000 0.976 318 D CA 1.050 55.079 54.000 0.048 0.000 0.853 318 D CB 0.226 41.072 40.800 0.076 0.000 0.939 318 D HN -0.022 nan 8.370 nan 0.000 0.481 319 K N -0.157 120.253 120.400 0.017 0.000 2.437 319 K HA 0.148 4.461 4.320 -0.011 0.000 0.198 319 K C -0.128 176.519 176.600 0.078 0.000 1.024 319 K CA -0.253 55.998 56.287 -0.060 0.000 1.148 319 K CB 0.153 32.456 32.500 -0.328 0.000 0.860 319 K HN 0.203 nan 8.250 nan 0.000 0.515 320 L N 2.325 123.657 121.223 0.182 0.000 2.314 320 L HA 0.216 4.549 4.340 -0.011 0.000 0.275 320 L C -0.707 176.242 176.870 0.132 0.000 1.068 320 L CA -0.316 54.662 54.840 0.230 0.000 0.894 320 L CB 0.322 42.451 42.059 0.117 0.000 1.275 320 L HN -0.225 nan 8.230 nan 0.000 0.432 321 K N 6.169 126.642 120.400 0.121 0.000 2.297 321 K HA 0.495 4.809 4.320 -0.011 0.000 0.286 321 K C -0.633 176.027 176.600 0.100 0.000 1.053 321 K CA -0.036 56.300 56.287 0.083 0.000 0.940 321 K CB 1.327 33.847 32.500 0.034 0.000 1.019 321 K HN 0.556 nan 8.250 nan 0.000 0.475 322 I N 3.870 124.477 120.570 0.062 0.000 2.582 322 I HA 0.441 4.604 4.170 -0.011 0.000 0.292 322 I C -0.294 175.837 176.117 0.024 0.000 1.066 322 I CA -0.804 60.516 61.300 0.033 0.000 1.053 322 I CB 1.740 39.705 38.000 -0.058 0.000 1.241 322 I HN 0.306 nan 8.210 nan 0.000 0.421 323 I N 4.934 125.501 120.570 -0.005 0.000 2.468 323 I HA 0.641 4.804 4.170 -0.011 0.000 0.285 323 I C -0.433 175.734 176.117 0.085 0.000 1.039 323 I CA -0.461 60.862 61.300 0.038 0.000 1.074 323 I CB 1.935 39.928 38.000 -0.012 0.000 1.228 323 I HN 0.623 nan 8.210 nan 0.000 0.436 324 A N 5.738 128.679 122.820 0.201 0.000 2.401 324 A HA 0.714 5.027 4.320 -0.011 0.000 0.310 324 A C -1.824 175.960 177.584 0.334 0.000 1.075 324 A CA -0.483 51.718 52.037 0.273 0.000 0.746 324 A CB 1.565 20.634 19.000 0.115 0.000 1.277 324 A HN 0.727 nan 8.150 nan 0.000 0.425 325 Y N 2.073 122.505 120.300 0.220 0.000 2.535 325 Y HA 0.469 5.012 4.550 -0.012 0.000 0.341 325 Y C 0.950 176.841 175.900 -0.016 0.000 1.041 325 Y CA 0.600 58.747 58.100 0.078 0.000 1.307 325 Y CB 0.656 39.102 38.460 -0.023 0.000 1.095 325 Y HN 1.682 nan 8.280 nan 0.000 0.534 326 G N 4.012 112.888 108.800 0.127 0.000 2.565 326 G HA2 -0.432 3.521 3.960 -0.011 0.000 0.295 326 G HA3 -0.432 3.521 3.960 -0.011 0.000 0.295 326 G C 0.875 175.641 174.900 -0.224 0.000 1.165 326 G CA 0.763 45.870 45.100 0.012 0.000 0.977 326 G HN 0.706 nan 8.290 nan 0.000 0.546 327 D N 1.034 121.202 120.400 -0.386 0.000 2.249 327 D HA 0.046 4.680 4.640 -0.011 0.000 0.205 327 D C 0.600 176.844 176.300 -0.092 0.000 0.962 327 D CA 0.873 54.431 54.000 -0.737 0.000 0.860 327 D CB -0.228 40.126 40.800 -0.743 0.000 0.955 327 D HN 0.356 nan 8.370 nan 0.000 0.505 328 D N 0.855 121.278 120.400 0.039 0.000 2.383 328 D HA 0.226 4.860 4.640 -0.011 0.000 0.252 328 D C -0.941 175.571 176.300 0.353 0.000 1.166 328 D CA -0.146 53.961 54.000 0.178 0.000 0.879 328 D CB 1.525 42.364 40.800 0.066 0.000 1.164 328 D HN -0.090 nan 8.370 nan 0.000 0.462 329 V N 5.145 125.235 119.914 0.293 0.000 2.932 329 V HA 0.543 4.656 4.120 -0.011 0.000 0.307 329 V C -1.043 175.036 176.094 -0.025 0.000 1.147 329 V CA -0.767 61.653 62.300 0.200 0.000 0.951 329 V CB 1.939 33.803 31.823 0.068 0.000 1.031 329 V HN 0.497 nan 8.190 nan 0.000 0.426 330 I N 4.340 124.778 120.570 -0.221 0.000 2.545 330 I HA 0.904 5.067 4.170 -0.011 0.000 0.292 330 I C -0.811 175.249 176.117 -0.095 0.000 1.040 330 I CA -0.625 60.489 61.300 -0.310 0.000 1.068 330 I CB 1.929 39.544 38.000 -0.641 0.000 1.251 330 I HN 0.729 nan 8.210 nan 0.000 0.424 331 F N 2.408 122.167 119.950 -0.318 0.000 2.923 331 F HA 0.912 5.431 4.527 -0.012 0.000 0.323 331 F C -0.745 174.944 175.800 -0.185 0.000 1.189 331 F CA -0.659 57.209 58.000 -0.220 0.000 0.930 331 F CB 1.379 40.277 39.000 -0.169 0.000 1.414 331 F HN 0.726 nan 8.300 nan 0.000 0.496 332 S N -0.304 115.410 115.700 0.023 0.000 2.625 332 S HA 0.744 5.207 4.470 -0.011 0.000 0.271 332 S C -2.172 172.516 174.600 0.146 0.000 1.161 332 S CA -0.666 57.490 58.200 -0.073 0.000 0.820 332 S CB 2.277 65.406 63.200 -0.117 0.000 1.137 332 S HN 1.276 nan 8.310 nan 0.000 0.470 333 Y N 0.277 120.522 120.300 -0.091 0.000 2.615 333 Y HA 0.549 5.093 4.550 -0.010 0.000 0.341 333 Y C 1.001 176.803 175.900 -0.163 0.000 1.089 333 Y CA -1.169 56.877 58.100 -0.089 0.000 1.049 333 Y CB 1.870 40.291 38.460 -0.064 0.000 1.296 333 Y HN 0.901 nan 8.280 nan 0.000 0.470 334 K N 1.120 120.858 120.400 -1.103 0.000 2.032 334 K HA -0.088 4.225 4.320 -0.011 0.000 0.209 334 K C -0.617 175.523 176.600 -0.766 0.000 1.048 334 K CA 1.605 57.303 56.287 -0.982 0.000 0.927 334 K CB -0.141 31.558 32.500 -1.334 0.000 0.712 334 K HN 0.627 nan 8.250 nan 0.000 0.441 335 Y N 0.594 120.730 120.300 -0.274 0.000 2.528 335 Y HA 0.232 4.775 4.550 -0.012 0.000 0.335 335 Y C -0.055 175.892 175.900 0.080 0.000 1.093 335 Y CA -1.314 56.767 58.100 -0.031 0.000 1.134 335 Y CB 1.066 39.534 38.460 0.012 0.000 1.253 335 Y HN -0.161 nan 8.280 nan 0.000 0.478 336 K N 2.414 122.927 120.400 0.188 0.000 2.436 336 K HA 0.276 4.589 4.320 -0.011 0.000 0.275 336 K C -1.423 175.203 176.600 0.042 0.000 0.999 336 K CA 0.194 56.529 56.287 0.080 0.000 0.980 336 K CB 0.181 32.707 32.500 0.045 0.000 0.919 336 K HN 0.650 nan 8.250 nan 0.000 0.484 337 L N 2.269 123.486 121.223 -0.010 0.000 2.350 337 L HA 0.331 4.665 4.340 -0.011 0.000 0.260 337 L C -0.333 176.570 176.870 0.056 0.000 1.015 337 L CA -1.175 53.618 54.840 -0.078 0.000 0.821 337 L CB 1.921 43.850 42.059 -0.217 0.000 1.370 337 L HN 0.771 nan 8.230 nan 0.000 0.416 341 A N 1.562 124.247 122.820 -0.225 0.000 1.902 341 A HA -0.110 4.204 4.320 -0.011 0.000 0.217 341 A C 2.102 179.599 177.584 -0.146 0.000 1.181 341 A CA 1.384 53.312 52.037 -0.181 0.000 0.623 341 A CB -0.619 18.250 19.000 -0.218 0.000 0.818 341 A HN 0.212 nan 8.150 nan 0.000 0.443 342 I N -0.297 120.229 120.570 -0.073 0.000 2.179 342 I HA -0.283 3.881 4.170 -0.011 0.000 0.242 342 I C 3.004 179.068 176.117 -0.089 0.000 1.088 342 I CA 1.090 62.391 61.300 0.001 0.000 1.357 342 I CB -0.410 37.681 38.000 0.150 0.000 1.051 342 I HN 0.358 nan 8.210 nan 0.000 0.409 343 A N 0.747 123.431 122.820 -0.227 0.000 1.908 343 A HA -0.251 4.062 4.320 -0.011 0.000 0.218 343 A C 2.288 179.784 177.584 -0.148 0.000 1.181 343 A CA 1.768 53.635 52.037 -0.283 0.000 0.627 343 A CB -0.522 18.244 19.000 -0.390 0.000 0.818 343 A HN 0.343 nan 8.150 nan 0.000 0.445 344 K N -0.440 119.878 120.400 -0.137 0.000 2.209 344 K HA -0.103 4.210 4.320 -0.011 0.000 0.204 344 K C 1.450 178.039 176.600 -0.019 0.000 1.048 344 K CA 1.129 57.375 56.287 -0.069 0.000 0.940 344 K CB -0.036 32.414 32.500 -0.082 0.000 0.729 344 K HN 0.395 nan 8.250 nan 0.000 0.451 345 E N -0.213 119.987 120.200 0.000 0.000 2.478 345 E HA -0.067 4.276 4.350 -0.011 0.000 0.198 345 E C 1.865 178.587 176.600 0.204 0.000 1.046 345 E CA 0.573 57.023 56.400 0.083 0.000 0.870 345 E CB 0.070 29.834 29.700 0.107 0.000 0.818 345 E HN 0.443 nan 8.360 nan 0.000 0.527 346 G N 0.949 109.837 108.800 0.147 0.000 2.430 346 G HA2 -0.217 3.736 3.960 -0.011 0.000 0.216 346 G HA3 -0.217 3.736 3.960 -0.011 0.000 0.216 346 G C 1.469 176.511 174.900 0.237 0.000 1.146 346 G CA -0.012 45.231 45.100 0.238 0.000 0.793 346 G HN 0.168 nan 8.290 nan 0.000 0.537 347 Q N 0.982 120.851 119.800 0.116 0.000 2.012 347 Q HA -0.265 4.069 4.340 -0.011 0.000 0.211 347 Q C 2.520 178.552 176.000 0.054 0.000 1.009 347 Q CA 2.087 57.935 55.803 0.075 0.000 0.866 347 Q CB -0.432 28.323 28.738 0.028 0.000 0.945 347 Q HN 0.727 nan 8.270 nan 0.000 0.414 348 K N -0.395 119.987 120.400 -0.029 0.000 2.286 348 K HA -0.189 4.125 4.320 -0.011 0.000 0.203 348 K C 1.255 177.727 176.600 -0.212 0.000 1.045 348 K CA 1.781 57.968 56.287 -0.167 0.000 0.935 348 K CB -0.316 31.998 32.500 -0.311 0.000 0.737 348 K HN 0.292 nan 8.250 nan 0.000 0.460 349 Y N 0.254 120.596 120.300 0.071 0.000 2.457 349 Y HA 0.217 4.764 4.550 -0.005 0.000 0.263 349 Y C 1.358 177.349 175.900 0.151 0.000 1.164 349 Y CA 0.206 58.367 58.100 0.102 0.000 1.274 349 Y CB 1.097 39.729 38.460 0.287 0.000 1.097 349 Y HN 0.363 nan 8.280 nan 0.000 0.523 350 G N 0.802 109.744 108.800 0.238 0.000 2.132 350 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.234 350 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.234 350 G C -0.332 174.684 174.900 0.193 0.000 0.989 350 G CA -0.260 44.955 45.100 0.192 0.000 0.676 350 G HN 0.223 nan 8.290 nan 0.000 0.522 351 L N 1.419 122.777 121.223 0.224 0.000 2.296 351 L HA 0.531 4.865 4.340 -0.011 0.000 0.286 351 L C 0.183 177.156 176.870 0.170 0.000 1.023 351 L CA -0.654 54.311 54.840 0.208 0.000 0.812 351 L CB 1.851 44.061 42.059 0.252 0.000 1.223 351 L HN 0.083 nan 8.230 nan 0.000 0.421 352 T N 4.759 119.415 114.554 0.170 0.000 2.762 352 T HA 0.517 4.860 4.350 -0.011 0.000 0.303 352 T C 0.018 174.774 174.700 0.094 0.000 0.977 352 T CA -0.112 62.057 62.100 0.116 0.000 0.961 352 T CB 0.309 69.236 68.868 0.099 0.000 0.944 352 T HN 0.280 nan 8.240 nan 0.000 0.481 353 I N 4.326 124.887 120.570 -0.016 0.000 2.354 353 I HA 0.326 4.489 4.170 -0.011 0.000 0.286 353 I C 0.789 176.900 176.117 -0.009 0.000 1.007 353 I CA -0.635 60.550 61.300 -0.192 0.000 1.167 353 I CB 1.423 39.093 38.000 -0.550 0.000 1.320 353 I HN 0.618 nan 8.210 nan 0.000 0.458 354 T N 3.322 117.862 114.554 -0.024 0.000 2.949 354 T HA 0.582 4.926 4.350 -0.011 0.000 0.287 354 T C -2.711 171.808 174.700 -0.301 0.000 1.034 354 T CA -2.527 59.524 62.100 -0.080 0.000 1.018 354 T CB 1.662 70.479 68.868 -0.085 0.000 1.135 354 T HN 0.095 nan 8.240 nan 0.000 0.532 355 P HA 0.275 nan 4.420 nan 0.000 0.267 355 P C -0.483 176.658 177.300 -0.265 0.000 1.201 355 P CA -0.126 62.456 63.100 -0.863 0.000 0.775 355 P CB 0.073 31.270 31.700 -0.840 0.000 0.854 356 A N 2.301 125.052 122.820 -0.115 0.000 2.462 356 A HA 0.121 4.434 4.320 -0.011 0.000 0.243 356 A C 0.638 178.192 177.584 -0.049 0.000 1.076 356 A CA 0.094 52.118 52.037 -0.021 0.000 0.773 356 A CB -0.680 18.324 19.000 0.008 0.000 1.010 356 A HN 0.765 nan 8.150 nan 0.000 0.493 357 D N 0.778 121.164 120.400 -0.023 0.000 2.723 357 D HA -0.149 4.484 4.640 -0.011 0.000 0.236 357 D C -0.092 176.179 176.300 -0.048 0.000 1.138 357 D CA 1.425 55.406 54.000 -0.032 0.000 0.676 357 D CB -0.936 39.845 40.800 -0.031 0.000 1.069 357 D HN 0.889 nan 8.370 nan 0.000 0.430 358 K N -1.292 119.076 120.400 -0.054 0.000 3.012 358 K HA -0.255 4.058 4.320 -0.011 0.000 0.259 358 K C 0.387 176.940 176.600 -0.078 0.000 0.989 358 K CA 0.973 57.223 56.287 -0.062 0.000 0.728 358 K CB -1.223 31.254 32.500 -0.039 0.000 1.260 358 K HN 0.366 nan 8.250 nan 0.000 0.480 359 S N -0.488 115.147 115.700 -0.107 0.000 2.600 359 S HA 0.256 4.720 4.470 -0.011 0.000 0.265 359 S C 1.413 175.934 174.600 -0.133 0.000 1.325 359 S CA -0.090 58.044 58.200 -0.109 0.000 1.002 359 S CB 1.372 64.502 63.200 -0.118 0.000 0.921 359 S HN 0.286 nan 8.310 nan 0.000 0.554 360 S N 1.906 117.549 115.700 -0.095 0.000 2.406 360 S HA 0.031 4.494 4.470 -0.011 0.000 0.211 360 S C 0.224 174.757 174.600 -0.112 0.000 1.045 360 S CA 0.951 59.103 58.200 -0.080 0.000 1.058 360 S CB -0.580 62.595 63.200 -0.042 0.000 1.044 360 S HN 0.796 nan 8.310 nan 0.000 0.413 361 E N -0.051 120.105 120.200 -0.074 0.000 2.227 361 E HA 0.453 4.796 4.350 -0.011 0.000 0.268 361 E C -1.045 175.520 176.600 -0.059 0.000 0.990 361 E CA -0.535 55.846 56.400 -0.032 0.000 0.856 361 E CB 0.348 30.077 29.700 0.048 0.000 1.159 361 E HN 0.159 nan 8.360 nan 0.000 0.401 362 F N 2.003 121.956 119.950 0.006 0.000 2.538 362 F HA 0.052 4.572 4.527 -0.011 0.000 0.382 362 F C 0.856 176.657 175.800 0.002 0.000 1.069 362 F CA 0.488 58.494 58.000 0.010 0.000 1.138 362 F CB 0.039 39.051 39.000 0.020 0.000 1.068 362 F HN -0.004 nan 8.300 nan 0.000 0.556 363 K N 3.202 123.664 120.400 0.103 0.000 2.123 363 K HA 0.297 4.610 4.320 -0.011 0.000 0.248 363 K C 0.142 176.768 176.600 0.044 0.000 0.969 363 K CA -1.120 55.201 56.287 0.057 0.000 0.882 363 K CB 1.235 33.740 32.500 0.009 0.000 1.080 363 K HN 0.411 nan 8.250 nan 0.000 0.441 364 E N 1.358 121.568 120.200 0.017 0.000 2.425 364 E HA 0.120 4.464 4.350 -0.011 0.000 0.258 364 E C -0.226 176.344 176.600 -0.049 0.000 1.151 364 E CA 0.329 56.720 56.400 -0.015 0.000 0.958 364 E CB 0.461 30.149 29.700 -0.019 0.000 0.968 364 E HN 0.319 nan 8.360 nan 0.000 0.451 365 L N 0.892 122.057 121.223 -0.097 0.000 2.465 365 L HA 0.380 4.713 4.340 -0.011 0.000 0.257 365 L C -0.326 176.421 176.870 -0.205 0.000 0.988 365 L CA -0.730 54.022 54.840 -0.146 0.000 0.827 365 L CB 2.162 44.110 42.059 -0.185 0.000 1.397 365 L HN 0.597 nan 8.230 nan 0.000 0.410 366 D N -0.564 119.705 120.400 -0.219 0.000 2.652 366 D HA 0.154 4.787 4.640 -0.011 0.000 0.285 366 D C 0.082 176.177 176.300 -0.341 0.000 1.173 366 D CA -0.553 53.290 54.000 -0.262 0.000 0.981 366 D CB 1.179 41.913 40.800 -0.112 0.000 1.440 366 D HN 0.417 nan 8.370 nan 0.000 0.485 367 Y N 0.050 120.243 120.300 -0.179 0.000 2.497 367 Y HA 0.061 4.604 4.550 -0.010 0.000 0.292 367 Y C 2.524 178.395 175.900 -0.049 0.000 1.137 367 Y CA 1.323 59.292 58.100 -0.219 0.000 1.285 367 Y CB -0.072 38.252 38.460 -0.228 0.000 0.991 367 Y HN 0.639 nan 8.280 nan 0.000 0.556 368 G N 0.526 109.369 108.800 0.072 0.000 2.422 368 G HA2 -0.269 3.685 3.960 -0.011 0.000 0.218 368 G HA3 -0.269 3.685 3.960 -0.011 0.000 0.218 368 G C 1.160 176.103 174.900 0.072 0.000 1.140 368 G CA 1.276 46.427 45.100 0.085 0.000 0.775 368 G HN 0.564 nan 8.290 nan 0.000 0.545 369 N N -1.412 117.301 118.700 0.021 0.000 2.166 369 N HA 0.165 4.898 4.740 -0.011 0.000 0.213 369 N C 0.270 175.788 175.510 0.014 0.000 1.222 369 N CA -0.311 52.751 53.050 0.020 0.000 0.900 369 N CB 0.403 38.885 38.487 -0.008 0.000 1.055 369 N HN 0.113 nan 8.380 nan 0.000 0.515 370 V N 1.637 121.526 119.914 -0.042 0.000 2.843 370 V HA 0.412 4.525 4.120 -0.011 0.000 0.305 370 V C 0.148 176.334 176.094 0.153 0.000 1.065 370 V CA 0.334 62.598 62.300 -0.061 0.000 1.116 370 V CB 1.014 32.652 31.823 -0.308 0.000 0.968 370 V HN 0.616 nan 8.190 nan 0.000 0.487 371 T N 3.762 118.421 114.554 0.174 0.000 2.907 371 T HA 0.706 5.049 4.350 -0.011 0.000 0.292 371 T C -1.137 173.818 174.700 0.425 0.000 1.043 371 T CA -0.607 61.686 62.100 0.323 0.000 1.003 371 T CB 1.702 70.667 68.868 0.163 0.000 1.084 371 T HN 0.697 nan 8.240 nan 0.000 0.483 372 F N 3.646 123.788 119.950 0.320 0.000 2.605 372 F HA 0.510 5.030 4.527 -0.012 0.000 0.320 372 F C -0.084 175.916 175.800 0.334 0.000 1.159 372 F CA -1.967 56.198 58.000 0.276 0.000 0.999 372 F CB 0.984 40.150 39.000 0.277 0.000 1.258 372 F HN 0.816 nan 8.300 nan 0.000 0.464 373 L N 6.408 127.478 121.223 -0.254 0.000 3.717 373 L HA -0.377 3.956 4.340 -0.011 0.000 0.414 373 L C 0.850 177.645 176.870 -0.124 0.000 1.228 373 L CA 1.048 55.700 54.840 -0.315 0.000 0.918 373 L CB -1.583 40.231 42.059 -0.409 0.000 1.865 373 L HN 0.951 nan 8.230 nan 0.000 0.922 374 K N -2.890 117.468 120.400 -0.070 0.000 3.547 374 K HA -0.198 4.116 4.320 -0.011 0.000 0.309 374 K C 0.531 177.031 176.600 -0.166 0.000 1.324 374 K CA 1.836 58.036 56.287 -0.144 0.000 0.988 374 K CB -0.600 31.750 32.500 -0.250 0.000 1.261 374 K HN 0.512 nan 8.250 nan 0.000 0.444 375 R N 0.314 120.814 120.500 0.000 0.000 2.474 375 R HA 0.456 4.790 4.340 -0.011 0.000 0.295 375 R C 0.621 177.024 176.300 0.172 0.000 0.980 375 R CA 0.046 56.147 56.100 0.003 0.000 0.934 375 R CB 1.585 31.794 30.300 -0.153 0.000 1.101 375 R HN 0.195 nan 8.270 nan 0.000 0.469 376 G N 1.224 110.086 108.800 0.102 0.000 2.522 376 G HA2 0.499 4.453 3.960 -0.011 0.000 0.304 376 G HA3 0.499 4.453 3.960 -0.011 0.000 0.304 376 G C -1.130 173.944 174.900 0.289 0.000 1.210 376 G CA -0.449 44.809 45.100 0.264 0.000 0.960 376 G HN 0.321 nan 8.290 nan 0.000 0.497 377 F N -0.409 119.726 119.950 0.310 0.000 2.467 377 F HA 0.616 5.136 4.527 -0.011 0.000 0.336 377 F C 0.581 176.517 175.800 0.226 0.000 1.123 377 F CA -0.739 57.471 58.000 0.349 0.000 0.964 377 F CB 2.205 41.377 39.000 0.288 0.000 1.136 377 F HN 0.189 nan 8.300 nan 0.000 0.447 378 R N 2.700 123.414 120.500 0.357 0.000 2.514 378 R HA 0.307 4.640 4.340 -0.011 0.000 0.296 378 R C -0.943 175.524 176.300 0.278 0.000 1.012 378 R CA -0.729 55.521 56.100 0.250 0.000 0.897 378 R CB 1.631 32.019 30.300 0.146 0.000 1.184 378 R HN 0.756 nan 8.270 nan 0.000 0.440 379 Q N 1.589 121.521 119.800 0.219 0.000 2.364 379 Q HA -0.034 4.300 4.340 -0.011 0.000 0.267 379 Q C -0.631 175.534 176.000 0.275 0.000 0.999 379 Q CA 0.401 56.328 55.803 0.206 0.000 0.886 379 Q CB 0.793 29.605 28.738 0.123 0.000 1.243 379 Q HN 0.459 nan 8.270 nan 0.000 0.415 380 D N 1.081 121.685 120.400 0.340 0.000 2.390 380 D HA -0.047 4.586 4.640 -0.011 0.000 0.249 380 D C 0.131 176.568 176.300 0.230 0.000 1.144 380 D CA -0.130 54.144 54.000 0.457 0.000 0.880 380 D CB 0.794 41.925 40.800 0.551 0.000 1.182 380 D HN 0.356 nan 8.370 nan 0.000 0.451 381 D N 2.868 123.392 120.400 0.205 0.000 2.182 381 D HA -0.168 4.465 4.640 -0.011 0.000 0.201 381 D C 1.403 177.725 176.300 0.036 0.000 0.986 381 D CA 1.076 55.139 54.000 0.105 0.000 0.847 381 D CB 0.138 40.998 40.800 0.099 0.000 0.942 381 D HN 0.491 nan 8.370 nan 0.000 0.467 382 K N -0.814 119.604 120.400 0.030 0.000 2.108 382 K HA -0.024 4.289 4.320 -0.011 0.000 0.204 382 K C -0.016 176.294 176.600 -0.484 0.000 1.036 382 K CA 0.306 56.457 56.287 -0.226 0.000 0.965 382 K CB 0.229 32.573 32.500 -0.260 0.000 0.804 382 K HN 0.027 nan 8.250 nan 0.000 0.454 383 Y N 2.188 122.370 120.300 -0.197 0.000 2.593 383 Y HA 0.210 4.753 4.550 -0.011 0.000 0.331 383 Y C 0.688 176.218 175.900 -0.617 0.000 0.986 383 Y CA -0.684 57.062 58.100 -0.591 0.000 1.262 383 Y CB 1.367 39.216 38.460 -1.019 0.000 1.098 383 Y HN 0.014 nan 8.280 nan 0.000 0.506 384 K N 1.829 122.066 120.400 -0.272 0.000 2.052 384 K HA -0.273 4.041 4.320 -0.011 0.000 0.215 384 K C 1.447 177.994 176.600 -0.090 0.000 1.053 384 K CA 2.530 58.764 56.287 -0.089 0.000 0.934 384 K CB -0.458 32.074 32.500 0.055 0.000 0.717 384 K HN 0.770 nan 8.250 nan 0.000 0.450 385 F N 1.050 121.007 119.950 0.012 0.000 2.408 385 F HA 0.055 4.576 4.527 -0.011 0.000 0.300 385 F C 0.700 176.441 175.800 -0.099 0.000 1.090 385 F CA 0.097 58.068 58.000 -0.048 0.000 1.427 385 F CB -0.598 38.358 39.000 -0.074 0.000 1.070 385 F HN -0.176 nan 8.300 nan 0.000 0.549 386 L N 2.751 123.733 121.223 -0.402 0.000 2.290 386 L HA 0.381 4.714 4.340 -0.011 0.000 0.284 386 L C -0.219 176.683 176.870 0.052 0.000 1.078 386 L CA -0.411 54.215 54.840 -0.357 0.000 0.815 386 L CB 1.236 42.884 42.059 -0.685 0.000 1.162 386 L HN 0.056 nan 8.230 nan 0.000 0.435 387 I N 2.919 123.606 120.570 0.195 0.000 2.339 387 I HA 0.258 4.422 4.170 -0.011 0.000 0.290 387 I C 0.137 176.478 176.117 0.374 0.000 0.994 387 I CA -0.664 60.830 61.300 0.323 0.000 1.191 387 I CB 1.047 39.253 38.000 0.344 0.000 1.343 387 I HN 0.482 nan 8.210 nan 0.000 0.458 388 H N 6.809 126.023 119.070 0.240 0.000 2.722 388 H HA 0.224 4.773 4.556 -0.011 0.000 0.328 388 H C -2.290 172.870 175.328 -0.279 0.000 1.067 388 H CA -1.486 54.471 56.048 -0.153 0.000 1.447 388 H CB 1.170 30.794 29.762 -0.231 0.000 1.469 388 H HN 0.194 nan 8.280 nan 0.000 0.544 389 P HA 0.056 nan 4.420 nan 0.000 0.291 389 P C -0.241 176.683 177.300 -0.627 0.000 1.340 389 P CA -0.445 62.018 63.100 -1.063 0.000 0.799 389 P CB 0.469 31.272 31.700 -1.494 0.000 0.917 390 T N 0.936 115.314 114.554 -0.294 0.000 2.889 390 T HA 0.536 4.880 4.350 -0.011 0.000 0.291 390 T C -0.581 174.052 174.700 -0.111 0.000 0.995 390 T CA -0.489 61.508 62.100 -0.172 0.000 1.092 390 T CB 0.359 69.184 68.868 -0.071 0.000 0.954 390 T HN 0.038 nan 8.240 nan 0.000 0.506 391 F N 3.434 123.231 119.950 -0.255 0.000 2.469 391 F HA 0.521 5.042 4.527 -0.011 0.000 0.332 391 F C -2.409 173.265 175.800 -0.210 0.000 1.103 391 F CA -2.658 55.202 58.000 -0.233 0.000 0.979 391 F CB 1.768 40.615 39.000 -0.256 0.000 1.137 391 F HN 0.436 nan 8.300 nan 0.000 0.463 392 P HA -0.048 nan 4.420 nan 0.000 0.258 392 P C 0.899 178.017 177.300 -0.303 0.000 1.187 392 P CA 0.197 63.061 63.100 -0.394 0.000 0.767 392 P CB 0.467 31.881 31.700 -0.476 0.000 0.770 393 V N 2.288 122.016 119.914 -0.311 0.000 2.392 393 V HA -0.263 3.850 4.120 -0.011 0.000 0.249 393 V C 1.879 177.508 176.094 -0.776 0.000 1.059 393 V CA 1.868 63.826 62.300 -0.569 0.000 1.051 393 V CB -1.259 30.251 31.823 -0.522 0.000 0.658 393 V HN 0.472 nan 8.190 nan 0.000 0.455 394 E N -0.075 119.894 120.200 -0.384 0.000 2.110 394 E HA -0.241 4.103 4.350 -0.011 0.000 0.193 394 E C 2.311 178.842 176.600 -0.115 0.000 0.988 394 E CA 1.310 57.608 56.400 -0.170 0.000 0.804 394 E CB -0.072 29.601 29.700 -0.045 0.000 0.745 394 E HN 0.618 nan 8.360 nan 0.000 0.458 395 E N 0.524 120.639 120.200 -0.142 0.000 2.110 395 E HA -0.166 4.177 4.350 -0.011 0.000 0.193 395 E C 2.122 178.752 176.600 0.050 0.000 0.988 395 E CA 0.730 57.114 56.400 -0.027 0.000 0.804 395 E CB -0.146 29.507 29.700 -0.078 0.000 0.745 395 E HN 0.438 nan 8.360 nan 0.000 0.458 396 I N -0.095 120.446 120.570 -0.048 0.000 2.202 396 I HA -0.295 3.868 4.170 -0.011 0.000 0.242 396 I C 2.240 178.313 176.117 -0.074 0.000 1.091 396 I CA 1.156 62.385 61.300 -0.118 0.000 1.368 396 I CB -0.431 37.352 38.000 -0.362 0.000 1.058 396 I HN 0.164 nan 8.210 nan 0.000 0.410 397 Y N 0.799 121.057 120.300 -0.071 0.000 2.181 397 Y HA -0.225 4.318 4.550 -0.011 0.000 0.288 397 Y C 2.781 178.677 175.900 -0.006 0.000 1.146 397 Y CA 0.326 58.384 58.100 -0.069 0.000 1.164 397 Y CB -0.208 38.331 38.460 0.132 0.000 0.982 397 Y HN 0.163 nan 8.280 nan 0.000 0.515 398 E N 0.048 120.376 120.200 0.214 0.000 2.051 398 E HA -0.217 4.126 4.350 -0.011 0.000 0.192 398 E C 2.355 179.118 176.600 0.273 0.000 0.991 398 E CA 1.343 57.879 56.400 0.226 0.000 0.799 398 E CB -0.489 29.311 29.700 0.167 0.000 0.748 398 E HN 0.282 nan 8.360 nan 0.000 0.449 399 S N 1.051 116.876 115.700 0.209 0.000 2.356 399 S HA -0.141 4.322 4.470 -0.011 0.000 0.223 399 S C 2.098 176.880 174.600 0.303 0.000 1.032 399 S CA 0.921 59.285 58.200 0.272 0.000 1.005 399 S CB -0.279 63.064 63.200 0.239 0.000 0.867 399 S HN 0.297 nan 8.310 nan 0.000 0.449 400 I N 0.974 121.571 120.570 0.044 0.000 2.700 400 I HA -0.125 4.038 4.170 -0.011 0.000 0.261 400 I C 2.293 178.450 176.117 0.067 0.000 1.219 400 I CA 0.974 62.185 61.300 -0.150 0.000 1.463 400 I CB -0.102 37.600 38.000 -0.496 0.000 1.092 400 I HN 0.302 nan 8.210 nan 0.000 0.452 401 R N -0.485 120.112 120.500 0.162 0.000 2.189 401 R HA -0.063 4.270 4.340 -0.011 0.000 0.218 401 R C -0.161 176.164 176.300 0.043 0.000 1.074 401 R CA 0.809 56.978 56.100 0.115 0.000 0.991 401 R CB -0.034 30.269 30.300 0.005 0.000 0.883 401 R HN 0.267 nan 8.270 nan 0.000 0.457 402 W N -0.976 120.487 121.300 0.272 0.000 2.804 402 W HA 0.497 5.151 4.660 -0.011 0.000 0.352 402 W C -0.103 176.560 176.519 0.240 0.000 1.153 402 W CA -0.528 56.968 57.345 0.250 0.000 1.119 402 W CB 1.211 30.789 29.460 0.197 0.000 1.448 402 W HN -0.383 nan 8.180 nan 0.000 0.600 403 T N -0.364 114.455 114.554 0.441 0.000 3.087 403 T HA 0.200 4.543 4.350 -0.011 0.000 0.351 403 T C 0.021 174.833 174.700 0.186 0.000 1.520 403 T CA -0.651 61.609 62.100 0.268 0.000 1.111 403 T CB 1.177 70.196 68.868 0.251 0.000 1.353 403 T HN 0.503 nan 8.240 nan 0.000 0.481 404 K N 1.264 121.724 120.400 0.101 0.000 2.211 404 K HA 0.214 4.527 4.320 -0.011 0.000 0.201 404 K C -0.084 176.550 176.600 0.058 0.000 1.052 404 K CA 0.584 56.911 56.287 0.067 0.000 0.973 404 K CB 0.200 32.713 32.500 0.023 0.000 0.766 404 K HN 0.210 nan 8.250 nan 0.000 0.466 405 K N 0.533 120.967 120.400 0.058 0.000 2.621 405 K HA 0.185 4.499 4.320 -0.011 0.000 0.233 405 K C -2.437 174.206 176.600 0.071 0.000 0.972 405 K CA -1.627 54.691 56.287 0.052 0.000 0.988 405 K CB 1.866 34.389 32.500 0.038 0.000 1.187 405 K HN -0.245 nan 8.250 nan 0.000 0.471 406 P HA -0.244 nan 4.420 nan 0.000 0.222 406 P C 0.758 178.092 177.300 0.058 0.000 1.142 406 P CA 1.189 64.326 63.100 0.062 0.000 0.788 406 P CB 0.276 31.994 31.700 0.031 0.000 0.767 407 S N -3.189 112.542 115.700 0.051 0.000 2.528 407 S HA 0.046 4.510 4.470 -0.011 0.000 0.219 407 S C 0.967 175.606 174.600 0.065 0.000 0.985 407 S CA 0.001 58.230 58.200 0.048 0.000 0.914 407 S CB -0.453 62.768 63.200 0.035 0.000 0.776 407 S HN 0.165 nan 8.310 nan 0.000 0.526 411 E N -0.241 120.046 120.200 0.146 0.000 2.072 411 E HA -0.213 4.130 4.350 -0.011 0.000 0.191 411 E C 1.675 178.390 176.600 0.192 0.000 0.985 411 E CA 1.178 57.665 56.400 0.146 0.000 0.801 411 E CB -0.223 29.544 29.700 0.112 0.000 0.750 411 E HN 0.622 nan 8.360 nan 0.000 0.452 412 H N -0.470 118.649 119.070 0.082 0.000 2.353 412 H HA -0.092 4.457 4.556 -0.011 0.000 0.300 412 H C 2.125 177.499 175.328 0.076 0.000 1.090 412 H CA 1.162 57.255 56.048 0.075 0.000 1.327 412 H CB 0.333 30.148 29.762 0.089 0.000 1.383 412 H HN 0.084 nan 8.280 nan 0.000 0.508 413 V N 1.120 121.064 119.914 0.051 0.000 2.295 413 V HA -0.273 3.840 4.120 -0.011 0.000 0.246 413 V C 2.712 178.844 176.094 0.063 0.000 1.049 413 V CA 1.595 63.873 62.300 -0.038 0.000 1.024 413 V CB -0.507 31.285 31.823 -0.052 0.000 0.648 413 V HN 0.391 nan 8.190 nan 0.000 0.447 414 L N -0.296 120.998 121.223 0.118 0.000 1.990 414 L HA -0.227 4.107 4.340 -0.011 0.000 0.213 414 L C 2.658 179.678 176.870 0.250 0.000 1.072 414 L CA 2.053 57.002 54.840 0.181 0.000 0.755 414 L CB -0.613 41.577 42.059 0.218 0.000 0.889 414 L HN 0.342 nan 8.230 nan 0.000 0.432 415 S N 0.040 115.861 115.700 0.202 0.000 2.359 415 S HA -0.205 4.258 4.470 -0.011 0.000 0.223 415 S C 1.928 176.595 174.600 0.111 0.000 1.039 415 S CA 1.459 59.755 58.200 0.161 0.000 1.042 415 S CB -0.510 62.765 63.200 0.126 0.000 0.915 415 S HN 0.294 nan 8.310 nan 0.000 0.439 416 L N 0.820 122.095 121.223 0.086 0.000 2.042 416 L HA -0.171 4.162 4.340 -0.011 0.000 0.210 416 L C 2.659 179.594 176.870 0.109 0.000 1.076 416 L CA 0.931 55.785 54.840 0.023 0.000 0.749 416 L CB -0.924 41.157 42.059 0.035 0.000 0.893 416 L HN 0.416 nan 8.230 nan 0.000 0.432 417 C N -1.134 118.316 119.300 0.249 0.000 2.425 417 C HA -0.170 4.283 4.460 -0.011 0.000 0.277 417 C C 2.733 177.821 174.990 0.164 0.000 1.280 417 C CA 0.332 59.556 59.018 0.343 0.000 1.744 417 C CB -1.263 26.633 27.740 0.258 0.000 1.989 417 C HN 0.493 nan 8.230 nan 0.000 0.491 418 H N 0.268 119.440 119.070 0.171 0.000 2.456 418 H HA 0.091 4.640 4.556 -0.011 0.000 0.296 418 H C 1.172 176.562 175.328 0.105 0.000 1.079 418 H CA 0.817 56.983 56.048 0.197 0.000 1.322 418 H CB -0.150 29.675 29.762 0.106 0.000 1.388 418 H HN 0.440 nan 8.280 nan 0.000 0.538 422 H N 2.334 120.735 119.070 -1.115 0.000 2.543 422 H HA 0.015 4.564 4.556 -0.011 0.000 0.286 422 H C 1.322 176.267 175.328 -0.638 0.000 1.037 422 H CA 1.592 56.923 56.048 -1.196 0.000 1.250 422 H CB -0.103 29.041 29.762 -1.029 0.000 1.373 422 H HN 0.244 nan 8.280 nan 0.000 0.580 423 N N 0.150 118.701 118.700 -0.249 0.000 2.416 423 N HA 0.028 4.762 4.740 -0.011 0.000 0.177 423 N C 0.886 176.331 175.510 -0.108 0.000 1.036 423 N CA 0.928 53.891 53.050 -0.146 0.000 0.901 423 N CB 0.965 39.402 38.487 -0.083 0.000 0.976 423 N HN 0.392 nan 8.380 nan 0.000 0.444 424 G N -0.089 108.683 108.800 -0.047 0.000 2.348 424 G HA2 -0.037 3.916 3.960 -0.011 0.000 0.606 424 G HA3 -0.037 3.916 3.960 -0.011 0.000 0.606 424 G C -2.482 172.420 174.900 0.004 0.000 1.466 424 G CA -0.846 44.245 45.100 -0.015 0.000 0.950 424 G HN -0.187 nan 8.290 nan 0.000 0.657 425 P HA -0.049 nan 4.420 nan 0.000 0.216 425 P C 1.521 178.716 177.300 -0.175 0.000 1.150 425 P CA 1.555 64.296 63.100 -0.598 0.000 0.837 425 P CB 0.374 31.647 31.700 -0.712 0.000 0.786 426 E N -0.627 119.518 120.200 -0.093 0.000 2.028 426 E HA -0.114 4.229 4.350 -0.011 0.000 0.191 426 E C 2.016 178.632 176.600 0.027 0.000 0.988 426 E CA 0.915 57.296 56.400 -0.031 0.000 0.799 426 E CB -0.919 28.767 29.700 -0.024 0.000 0.755 426 E HN 0.035 nan 8.360 nan 0.000 0.447 427 I N 0.281 120.882 120.570 0.053 0.000 2.286 427 I HA -0.267 3.896 4.170 -0.011 0.000 0.248 427 I C 2.074 178.297 176.117 0.177 0.000 1.115 427 I CA 1.224 62.584 61.300 0.101 0.000 1.392 427 I CB -0.769 37.274 38.000 0.072 0.000 1.065 427 I HN 0.252 nan 8.210 nan 0.000 0.418 428 Y N 1.885 122.234 120.300 0.082 0.000 2.181 428 Y HA -0.258 4.285 4.550 -0.011 0.000 0.288 428 Y C 2.715 178.713 175.900 0.163 0.000 1.146 428 Y CA 1.950 60.156 58.100 0.176 0.000 1.164 428 Y CB -0.300 38.306 38.460 0.244 0.000 0.982 428 Y HN 0.067 nan 8.280 nan 0.000 0.515 429 K N -0.012 120.414 120.400 0.044 0.000 2.057 429 K HA -0.234 4.079 4.320 -0.011 0.000 0.207 429 K C 1.810 178.383 176.600 -0.046 0.000 1.049 429 K CA 2.026 58.288 56.287 -0.041 0.000 0.931 429 K CB -0.397 32.091 32.500 -0.020 0.000 0.714 429 K HN 0.349 nan 8.250 nan 0.000 0.440 430 D N -0.591 119.820 120.400 0.019 0.000 2.104 430 D HA -0.194 4.440 4.640 -0.011 0.000 0.194 430 D C 1.640 177.989 176.300 0.081 0.000 0.994 430 D CA 1.181 55.205 54.000 0.039 0.000 0.830 430 D CB -0.065 40.786 40.800 0.086 0.000 0.959 430 D HN 0.196 nan 8.370 nan 0.000 0.452 431 F N 1.744 121.659 119.950 -0.059 0.000 2.102 431 F HA -0.107 4.414 4.527 -0.011 0.000 0.298 431 F C 2.051 177.759 175.800 -0.154 0.000 1.105 431 F CA 1.396 59.373 58.000 -0.039 0.000 1.239 431 F CB -0.424 38.532 39.000 -0.074 0.000 0.991 431 F HN 0.011 nan 8.300 nan 0.000 0.474 432 E N -0.838 119.168 120.200 -0.324 0.000 2.058 432 E HA -0.208 4.135 4.350 -0.011 0.000 0.194 432 E C 2.121 178.573 176.600 -0.247 0.000 0.997 432 E CA 1.950 58.120 56.400 -0.383 0.000 0.801 432 E CB -0.637 28.865 29.700 -0.329 0.000 0.746 432 E HN 0.361 nan 8.360 nan 0.000 0.450 433 T N 1.651 116.104 114.554 -0.168 0.000 2.652 433 T HA -0.161 4.182 4.350 -0.011 0.000 0.267 433 T C 1.775 176.385 174.700 -0.149 0.000 1.039 433 T CA 1.439 63.461 62.100 -0.130 0.000 1.153 433 T CB -0.156 68.653 68.868 -0.100 0.000 0.863 433 T HN 0.125 nan 8.240 nan 0.000 0.428 434 K N 0.456 120.747 120.400 -0.182 0.000 2.147 434 K HA 0.027 4.341 4.320 -0.011 0.000 0.205 434 K C 2.164 178.645 176.600 -0.197 0.000 1.049 434 K CA 1.025 57.143 56.287 -0.282 0.000 0.936 434 K CB -0.282 31.923 32.500 -0.493 0.000 0.722 434 K HN 0.356 nan 8.250 nan 0.000 0.446 435 I N 0.701 121.157 120.570 -0.189 0.000 2.286 435 I HA -0.204 3.959 4.170 -0.011 0.000 0.245 435 I C 1.899 178.034 176.117 0.031 0.000 1.104 435 I CA 1.062 62.276 61.300 -0.143 0.000 1.397 435 I CB -0.063 37.667 38.000 -0.450 0.000 1.072 435 I HN 0.065 nan 8.210 nan 0.000 0.417 436 R N 0.235 120.699 120.500 -0.059 0.000 2.323 436 R HA 0.039 4.372 4.340 -0.011 0.000 0.198 436 R C 2.137 178.427 176.300 -0.016 0.000 0.988 436 R CA 0.283 56.367 56.100 -0.025 0.000 1.041 436 R CB -0.161 30.104 30.300 -0.058 0.000 0.926 436 R HN 0.266 nan 8.270 nan 0.000 0.476 437 S N 0.339 116.028 115.700 -0.019 0.000 2.382 437 S HA -0.065 4.399 4.470 -0.011 0.000 0.228 437 S C 1.058 175.648 174.600 -0.017 0.000 1.027 437 S CA 0.681 58.859 58.200 -0.037 0.000 0.991 437 S CB 0.126 63.281 63.200 -0.075 0.000 0.823 437 S HN 0.109 nan 8.310 nan 0.000 0.469 438 V N 0.203 120.129 119.914 0.020 0.000 2.966 438 V HA 0.369 4.482 4.120 -0.011 0.000 0.317 438 V C 1.340 177.415 176.094 -0.031 0.000 1.070 438 V CA -0.173 62.112 62.300 -0.026 0.000 1.008 438 V CB 1.793 33.569 31.823 -0.078 0.000 1.070 438 V HN 0.284 nan 8.190 nan 0.000 0.457 439 S N 2.935 118.602 115.700 -0.055 0.000 2.356 439 S HA -0.125 4.338 4.470 -0.011 0.000 0.223 439 S C 1.926 176.497 174.600 -0.050 0.000 1.032 439 S CA 2.078 60.250 58.200 -0.046 0.000 1.005 439 S CB -0.384 62.787 63.200 -0.048 0.000 0.867 439 S HN 1.076 nan 8.310 nan 0.000 0.449 440 A N 0.553 123.312 122.820 -0.101 0.000 1.978 440 A HA 0.067 4.380 4.320 -0.011 0.000 0.220 440 A C 2.241 179.802 177.584 -0.037 0.000 1.170 440 A CA 1.820 53.791 52.037 -0.110 0.000 0.636 440 A CB -1.374 17.491 19.000 -0.225 0.000 0.810 440 A HN 0.627 nan 8.150 nan 0.000 0.448 441 G N -1.255 107.551 108.800 0.011 0.000 2.464 441 G HA2 -0.111 3.843 3.960 -0.011 0.000 0.217 441 G HA3 -0.111 3.843 3.960 -0.011 0.000 0.217 441 G C 1.682 176.639 174.900 0.095 0.000 1.138 441 G CA 0.752 45.985 45.100 0.222 0.000 0.793 441 G HN 0.509 nan 8.290 nan 0.000 0.539 442 R N 0.157 120.682 120.500 0.040 0.000 2.153 442 R HA 0.208 4.542 4.340 -0.011 0.000 0.218 442 R C 2.694 179.008 176.300 0.023 0.000 1.072 442 R CA 0.958 57.067 56.100 0.016 0.000 0.990 442 R CB -0.112 30.189 30.300 0.002 0.000 0.889 442 R HN 0.276 nan 8.270 nan 0.000 0.452 443 A N 0.250 123.086 122.820 0.027 0.000 2.167 443 A HA 0.093 4.407 4.320 -0.011 0.000 0.214 443 A C 0.642 178.260 177.584 0.057 0.000 1.151 443 A CA 0.381 52.438 52.037 0.033 0.000 0.735 443 A CB -0.182 18.830 19.000 0.020 0.000 0.802 443 A HN 0.124 nan 8.150 nan 0.000 0.467 444 L N -1.587 119.677 121.223 0.067 0.000 2.456 444 L HA 0.320 4.653 4.340 -0.011 0.000 0.257 444 L C 0.184 177.116 176.870 0.103 0.000 1.162 444 L CA -0.842 54.051 54.840 0.089 0.000 0.808 444 L CB 0.377 42.487 42.059 0.085 0.000 1.136 444 L HN 0.420 nan 8.230 nan 0.000 0.466 445 Y N 1.770 122.086 120.300 0.027 0.000 2.323 445 Y HA 0.612 5.155 4.550 -0.011 0.000 0.331 445 Y C -0.623 175.288 175.900 0.019 0.000 1.092 445 Y CA -0.843 57.270 58.100 0.021 0.000 1.150 445 Y CB 0.902 39.378 38.460 0.026 0.000 1.200 445 Y HN 0.266 nan 8.280 nan 0.000 0.472 446 I N 8.382 128.396 120.570 -0.926 0.000 2.468 446 I HA 0.316 4.479 4.170 -0.011 0.000 0.285 446 I C -2.556 173.010 176.117 -0.917 0.000 1.039 446 I CA -2.243 58.619 61.300 -0.729 0.000 1.074 446 I CB 2.068 39.863 38.000 -0.341 0.000 1.228 446 I HN 0.527 nan 8.210 nan 0.000 0.436 447 P HA 0.181 nan 4.420 nan 0.000 0.267 447 P C -2.489 174.748 177.300 -0.105 0.000 1.205 447 P CA -0.944 61.963 63.100 -0.321 0.000 0.765 447 P CB -0.091 31.492 31.700 -0.195 0.000 0.828 448 P HA -0.011 nan 4.420 nan 0.000 0.268 448 P C 0.527 177.806 177.300 -0.035 0.000 1.205 448 P CA -0.028 63.097 63.100 0.042 0.000 0.771 448 P CB 0.262 31.987 31.700 0.041 0.000 0.858 449 Y N 3.061 123.338 120.300 -0.037 0.000 2.151 449 Y HA -0.298 4.245 4.550 -0.011 0.000 0.284 449 Y C 1.858 177.561 175.900 -0.330 0.000 1.166 449 Y CA 1.879 59.829 58.100 -0.249 0.000 1.163 449 Y CB -0.097 38.354 38.460 -0.015 0.000 0.974 449 Y HN 0.338 nan 8.280 nan 0.000 0.511 450 E N -0.173 119.979 120.200 -0.079 0.000 2.208 450 E HA -0.142 4.201 4.350 -0.011 0.000 0.193 450 E C 2.110 178.571 176.600 -0.231 0.000 0.988 450 E CA 0.808 57.130 56.400 -0.131 0.000 0.828 450 E CB -0.448 29.273 29.700 0.035 0.000 0.763 450 E HN 0.492 nan 8.360 nan 0.000 0.478 451 L N 0.443 121.532 121.223 -0.222 0.000 2.072 451 L HA -0.062 4.271 4.340 -0.011 0.000 0.205 451 L C 2.134 178.789 176.870 -0.358 0.000 1.079 451 L CA 1.273 56.009 54.840 -0.173 0.000 0.752 451 L CB -0.490 41.520 42.059 -0.081 0.000 0.906 451 L HN 0.055 nan 8.230 nan 0.000 0.436 452 L N -0.670 120.134 121.223 -0.698 0.000 2.083 452 L HA -0.200 4.134 4.340 -0.011 0.000 0.209 452 L C 2.781 178.812 176.870 -1.398 0.000 1.083 452 L CA 1.582 55.728 54.840 -1.157 0.000 0.752 452 L CB -0.528 40.363 42.059 -1.947 0.000 0.899 452 L HN 0.315 nan 8.230 nan 0.000 0.433 453 R N -0.726 118.921 120.500 -1.421 0.000 2.075 453 R HA -0.221 4.113 4.340 -0.011 0.000 0.232 453 R C 2.468 178.419 176.300 -0.581 0.000 1.126 453 R CA 1.615 57.085 56.100 -1.050 0.000 0.963 453 R CB -0.234 29.577 30.300 -0.815 0.000 0.858 453 R HN 0.355 nan 8.270 nan 0.000 0.435 454 H N 0.652 119.480 119.070 -0.403 0.000 2.357 454 H HA -0.003 4.546 4.556 -0.011 0.000 0.301 454 H C 1.488 176.789 175.328 -0.046 0.000 1.082 454 H CA 2.089 58.053 56.048 -0.140 0.000 1.342 454 H CB 0.057 29.793 29.762 -0.042 0.000 1.389 454 H HN 0.349 nan 8.280 nan 0.000 0.511 455 E N -0.894 119.146 120.200 -0.267 0.000 2.110 455 E HA -0.216 4.128 4.350 -0.011 0.000 0.193 455 E C 1.793 178.377 176.600 -0.027 0.000 0.988 455 E CA 0.915 57.200 56.400 -0.191 0.000 0.804 455 E CB -0.336 29.314 29.700 -0.083 0.000 0.745 455 E HN 0.574 nan 8.360 nan 0.000 0.458 456 W N 0.989 122.208 121.300 -0.135 0.000 2.381 456 W HA -0.179 4.474 4.660 -0.011 0.000 0.301 456 W C 1.657 178.336 176.519 0.267 0.000 1.205 456 W CA 1.328 58.743 57.345 0.117 0.000 1.285 456 W CB -0.638 29.022 29.460 0.333 0.000 1.133 456 W HN 0.084 nan 8.180 nan 0.000 0.521 457 Y N 0.433 120.799 120.300 0.110 0.000 2.165 457 Y HA -0.256 4.287 4.550 -0.011 0.000 0.286 457 Y C 2.366 178.232 175.900 -0.058 0.000 1.155 457 Y CA 1.313 59.392 58.100 -0.036 0.000 1.164 457 Y CB -0.582 37.881 38.460 0.004 0.000 0.978 457 Y HN -0.026 nan 8.280 nan 0.000 0.513 458 E N 0.360 120.555 120.200 -0.010 0.000 2.455 458 E HA -0.182 4.161 4.350 -0.011 0.000 0.202 458 E C 1.554 178.099 176.600 -0.092 0.000 1.045 458 E CA 0.661 57.011 56.400 -0.083 0.000 0.872 458 E CB -0.082 29.503 29.700 -0.193 0.000 0.792 458 E HN 0.485 nan 8.360 nan 0.000 0.542 459 K N -0.243 120.060 120.400 -0.160 0.000 2.418 459 K HA 0.044 4.357 4.320 -0.011 0.000 0.195 459 K C 0.149 176.428 176.600 -0.535 0.000 1.035 459 K CA 0.311 56.379 56.287 -0.366 0.000 1.003 459 K CB 0.318 32.516 32.500 -0.504 0.000 0.793 459 K HN -0.027 nan 8.250 nan 0.000 0.494 460 F N 0.000 119.851 119.950 -0.164 0.000 2.286 460 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 460 F CA 0.000 57.916 58.000 -0.140 0.000 1.383 460 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 460 F HN 0.000 nan 8.300 nan 0.000 0.574