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_D 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 175.010 174.900 0.183 0.000 0.946 1 G CA 0.000 45.227 45.100 0.212 0.000 0.502 2 Q N 0.937 120.755 119.800 0.031 0.000 2.332 2 Q HA 0.541 4.883 4.340 0.003 0.000 0.263 2 Q C 0.211 176.123 176.000 -0.147 0.000 0.979 2 Q CA -0.045 55.735 55.803 -0.039 0.000 0.885 2 Q CB 0.744 29.447 28.738 -0.058 0.000 1.218 2 Q HN 0.500 nan 8.270 nan 0.000 0.405 3 I N 4.807 125.256 120.570 -0.201 0.000 2.304 3 I HA 0.085 4.257 4.170 0.003 0.000 0.291 3 I C 0.768 176.765 176.117 -0.199 0.000 1.018 3 I CA -0.694 60.419 61.300 -0.312 0.000 1.260 3 I CB 1.246 39.002 38.000 -0.407 0.000 1.390 3 I HN 0.677 nan 8.210 nan 0.000 0.475 4 Q N 5.823 125.513 119.800 -0.183 0.000 1.608 4 Q HA 0.269 4.610 4.340 0.003 0.000 0.634 4 Q C 0.505 176.435 176.000 -0.116 0.000 0.919 4 Q CA 0.518 56.242 55.803 -0.131 0.000 0.853 4 Q CB 0.051 28.715 28.738 -0.123 0.000 1.994 4 Q HN 0.721 nan 8.270 nan 0.000 0.325 5 I N -0.902 119.606 120.570 -0.103 0.000 2.577 5 I HA 0.391 4.563 4.170 0.003 0.000 0.300 5 I C -0.574 175.497 176.117 -0.078 0.000 0.990 5 I CA -0.486 60.771 61.300 -0.071 0.000 1.283 5 I CB 1.607 39.593 38.000 -0.024 0.000 1.411 5 I HN 0.256 nan 8.210 nan 0.000 0.515 6 S N 3.276 118.952 115.700 -0.040 0.000 2.488 6 S HA 0.387 4.859 4.470 0.003 0.000 0.151 6 S C -0.441 174.179 174.600 0.032 0.000 1.401 6 S CA -1.033 57.167 58.200 0.001 0.000 1.221 6 S CB 0.271 63.433 63.200 -0.064 0.000 1.407 6 S HN 0.838 nan 8.310 nan 0.000 0.406 7 K N 1.965 122.414 120.400 0.082 0.000 3.206 7 K HA 0.435 4.756 4.320 0.003 0.000 0.284 7 K C -0.299 176.369 176.600 0.114 0.000 1.082 7 K CA -0.619 55.667 56.287 -0.003 0.000 1.536 7 K CB 0.017 32.542 32.500 0.042 0.000 1.993 7 K HN 0.635 nan 8.250 nan 0.000 0.646 8 H N -0.105 119.043 119.070 0.129 0.000 2.667 8 H HA 0.079 4.636 4.556 0.003 0.000 0.353 8 H C 0.991 176.385 175.328 0.111 0.000 1.072 8 H CA -0.854 55.265 56.048 0.118 0.000 1.214 8 H CB 1.922 31.731 29.762 0.079 0.000 1.600 8 H HN 0.365 nan 8.280 nan 0.000 0.527 9 V N 1.666 121.727 119.914 0.244 0.000 2.324 9 V HA -0.311 3.811 4.120 0.003 0.000 0.250 9 V C 1.844 177.989 176.094 0.085 0.000 1.060 9 V CA 2.112 64.497 62.300 0.141 0.000 1.042 9 V CB -0.571 31.328 31.823 0.128 0.000 0.650 9 V HN 0.750 nan 8.190 nan 0.000 0.450 10 K N 0.485 120.941 120.400 0.094 0.000 2.439 10 K HA -0.074 4.248 4.320 0.003 0.000 0.197 10 K C 1.849 178.492 176.600 0.072 0.000 1.041 10 K CA 1.495 57.821 56.287 0.065 0.000 0.970 10 K CB -0.364 32.164 32.500 0.047 0.000 0.773 10 K HN 0.565 nan 8.250 nan 0.000 0.479 11 D N 1.181 121.645 120.400 0.107 0.000 2.301 11 D HA -0.072 4.570 4.640 0.003 0.000 0.206 11 D C 1.817 178.135 176.300 0.029 0.000 0.979 11 D CA 1.082 55.133 54.000 0.084 0.000 0.874 11 D CB 0.585 41.456 40.800 0.119 0.000 0.968 11 D HN 0.185 nan 8.370 nan 0.000 0.510 12 V N -2.982 116.933 119.914 0.002 0.000 2.992 12 V HA 0.436 4.558 4.120 0.003 0.000 0.250 12 V C 1.669 177.717 176.094 -0.078 0.000 1.090 12 V CA 1.313 63.568 62.300 -0.076 0.000 1.101 12 V CB 0.539 32.235 31.823 -0.212 0.000 0.743 12 V HN 0.296 nan 8.190 nan 0.000 0.468 13 G N 0.543 109.319 108.800 -0.040 0.000 2.428 13 G HA2 -0.162 3.800 3.960 0.003 0.000 0.199 13 G HA3 -0.162 3.800 3.960 0.003 0.000 0.199 13 G C 0.001 174.905 174.900 0.007 0.000 1.005 13 G CA -0.129 44.962 45.100 -0.014 0.000 0.671 13 G HN 0.505 nan 8.290 nan 0.000 0.485 14 L N 2.759 123.954 121.223 -0.046 0.000 2.477 14 L HA 0.310 4.652 4.340 0.003 0.000 0.272 14 L C -1.742 175.173 176.870 0.075 0.000 1.157 14 L CA -1.561 53.271 54.840 -0.013 0.000 0.889 14 L CB 0.206 42.127 42.059 -0.231 0.000 1.158 14 L HN -0.008 nan 8.230 nan 0.000 0.473 15 P HA -0.048 nan 4.420 nan 0.000 0.269 15 P C -0.495 176.878 177.300 0.122 0.000 1.211 15 P CA -0.114 63.065 63.100 0.132 0.000 0.781 15 P CB 0.429 32.217 31.700 0.148 0.000 0.877 16 S N 1.615 117.366 115.700 0.085 0.000 2.474 16 S HA 0.365 4.837 4.470 0.003 0.000 0.276 16 S C 0.121 174.785 174.600 0.107 0.000 1.227 16 S CA -0.628 57.617 58.200 0.075 0.000 1.050 16 S CB -0.386 62.837 63.200 0.039 0.000 0.939 16 S HN 0.196 nan 8.310 nan 0.000 0.490 17 I N 4.974 125.607 120.570 0.105 0.000 2.428 17 I HA 0.282 4.454 4.170 0.003 0.000 0.289 17 I C 0.641 176.828 176.117 0.117 0.000 1.019 17 I CA -0.727 60.653 61.300 0.134 0.000 1.351 17 I CB 0.582 38.599 38.000 0.027 0.000 1.412 17 I HN 0.773 nan 8.210 nan 0.000 0.513 18 H N 3.184 122.235 119.070 -0.031 0.000 2.573 18 H HA 0.729 5.287 4.556 0.003 0.000 0.351 18 H C -0.741 174.579 175.328 -0.013 0.000 1.163 18 H CA -1.078 54.950 56.048 -0.033 0.000 1.205 18 H CB 1.603 31.366 29.762 0.001 0.000 1.605 18 H HN 0.606 nan 8.280 nan 0.000 0.525 19 T N -0.511 114.008 114.554 -0.058 0.000 2.900 19 T HA 0.448 4.800 4.350 0.003 0.000 0.303 19 T C -2.805 171.915 174.700 0.033 0.000 1.142 19 T CA -1.676 60.405 62.100 -0.032 0.000 1.007 19 T CB 1.020 69.861 68.868 -0.044 0.000 1.156 19 T HN 0.400 nan 8.240 nan 0.000 0.490 20 P HA 0.140 nan 4.420 nan 0.000 0.266 20 P C 0.973 178.303 177.300 0.051 0.000 1.186 20 P CA -0.029 63.107 63.100 0.059 0.000 0.767 20 P CB 0.560 32.297 31.700 0.062 0.000 0.820 21 T N -1.621 112.957 114.554 0.040 0.000 3.087 21 T HA 0.151 4.503 4.350 0.003 0.000 0.237 21 T C 0.663 175.374 174.700 0.019 0.000 0.990 21 T CA 0.275 62.392 62.100 0.028 0.000 1.160 21 T CB -0.012 68.870 68.868 0.022 0.000 0.923 21 T HN 0.131 nan 8.240 nan 0.000 0.442 22 K N 2.806 123.218 120.400 0.020 0.000 2.143 22 K HA 0.527 4.849 4.320 0.003 0.000 0.272 22 K C 0.104 176.715 176.600 0.018 0.000 1.001 22 K CA -0.363 55.933 56.287 0.015 0.000 0.915 22 K CB 0.907 33.418 32.500 0.017 0.000 1.047 22 K HN 0.338 nan 8.250 nan 0.000 0.458 23 T N 2.579 117.141 114.554 0.013 0.000 2.625 23 T HA 0.079 4.431 4.350 0.003 0.000 0.357 23 T C 0.684 175.402 174.700 0.029 0.000 1.053 23 T CA 0.034 62.141 62.100 0.012 0.000 1.037 23 T CB 0.241 69.108 68.868 -0.002 0.000 1.123 23 T HN 0.559 nan 8.240 nan 0.000 0.520 24 K N -0.939 119.482 120.400 0.035 0.000 2.588 24 K HA 0.262 4.583 4.320 0.003 0.000 0.216 24 K C -0.243 176.411 176.600 0.089 0.000 1.382 24 K CA -0.077 56.240 56.287 0.050 0.000 1.008 24 K CB 0.479 32.997 32.500 0.031 0.000 1.138 24 K HN 0.328 nan 8.250 nan 0.000 0.619 25 L N 3.299 124.587 121.223 0.109 0.000 2.385 25 L HA 0.134 4.476 4.340 0.003 0.000 0.281 25 L C -0.254 176.898 176.870 0.470 0.000 1.106 25 L CA 0.180 55.163 54.840 0.238 0.000 0.856 25 L CB 0.472 42.587 42.059 0.092 0.000 1.186 25 L HN 0.043 nan 8.230 nan 0.000 0.453 26 Q N 4.865 124.883 119.800 0.364 0.000 2.301 26 Q HA 0.464 4.806 4.340 0.003 0.000 0.267 26 Q C -2.432 173.514 176.000 -0.090 0.000 1.035 26 Q CA -2.202 53.701 55.803 0.168 0.000 0.856 26 Q CB 1.475 30.244 28.738 0.051 0.000 1.337 26 Q HN 0.319 nan 8.270 nan 0.000 0.450 27 P HA -0.060 nan 4.420 nan 0.000 0.267 27 P C -0.726 176.376 177.300 -0.330 0.000 1.205 27 P CA 0.194 62.748 63.100 -0.910 0.000 0.765 27 P CB 0.730 31.663 31.700 -1.278 0.000 0.828 28 S N 1.450 117.065 115.700 -0.143 0.000 2.681 28 S HA 0.143 4.615 4.470 0.003 0.000 0.270 28 S C 1.256 175.873 174.600 0.028 0.000 1.209 28 S CA -0.444 57.785 58.200 0.048 0.000 0.988 28 S CB 0.392 63.735 63.200 0.239 0.000 1.006 28 S HN 0.353 nan 8.310 nan 0.000 0.558 29 V N -1.586 118.293 119.914 -0.059 0.000 3.546 29 V HA 0.191 4.313 4.120 0.003 0.000 0.272 29 V C 0.372 176.212 176.094 -0.423 0.000 1.228 29 V CA 0.978 63.119 62.300 -0.266 0.000 1.184 29 V CB -1.850 29.733 31.823 -0.400 0.000 0.886 29 V HN 0.758 nan 8.190 nan 0.000 0.508 30 F N -2.256 117.753 119.950 0.099 0.000 2.706 30 F HA 0.364 4.893 4.527 0.003 0.000 0.313 30 F C 1.691 177.645 175.800 0.258 0.000 1.096 30 F CA -0.550 57.575 58.000 0.209 0.000 1.219 30 F CB -0.214 38.906 39.000 0.199 0.000 1.051 30 F HN 0.126 nan 8.300 nan 0.000 0.568 31 Y N 2.094 122.465 120.300 0.118 0.000 1.993 31 Y HA -0.295 4.257 4.550 0.003 0.000 0.267 31 Y C 1.783 177.718 175.900 0.059 0.000 1.155 31 Y CA 2.038 60.141 58.100 0.005 0.000 1.105 31 Y CB -0.480 37.878 38.460 -0.170 0.000 0.960 31 Y HN -0.027 nan 8.280 nan 0.000 0.486 32 D N 0.059 120.440 120.400 -0.032 0.000 2.332 32 D HA 0.019 4.661 4.640 0.003 0.000 0.244 32 D C 1.364 177.613 176.300 -0.085 0.000 1.136 32 D CA 0.750 54.662 54.000 -0.146 0.000 0.884 32 D CB -0.115 40.651 40.800 -0.056 0.000 0.906 32 D HN 0.520 nan 8.370 nan 0.000 0.520 33 I N -1.250 119.328 120.570 0.013 0.000 4.312 33 I HA 0.070 4.242 4.170 0.003 0.000 0.324 33 I C -0.019 175.909 176.117 -0.315 0.000 1.298 33 I CA 0.191 61.437 61.300 -0.090 0.000 1.231 33 I CB 0.535 38.562 38.000 0.045 0.000 1.152 33 I HN -0.221 nan 8.210 nan 0.000 0.421 34 F N 1.295 121.201 119.950 -0.073 0.000 2.551 34 F HA 0.469 4.998 4.527 0.003 0.000 0.316 34 F C -2.508 173.221 175.800 -0.119 0.000 1.089 34 F CA -3.028 54.896 58.000 -0.126 0.000 0.915 34 F CB 0.683 39.657 39.000 -0.043 0.000 1.186 34 F HN -0.370 nan 8.300 nan 0.000 0.456 35 P HA 0.198 nan 4.420 nan 0.000 0.265 35 P C -0.358 177.019 177.300 0.127 0.000 1.222 35 P CA 0.099 63.223 63.100 0.039 0.000 0.767 35 P CB 0.382 32.103 31.700 0.036 0.000 0.801 36 G N 1.383 110.235 108.800 0.087 0.000 2.542 36 G HA2 0.444 4.406 3.960 0.003 0.000 0.311 36 G HA3 0.444 4.406 3.960 0.003 0.000 0.311 36 G C 0.205 175.200 174.900 0.158 0.000 1.298 36 G CA -0.326 44.874 45.100 0.166 0.000 0.973 36 G HN 0.291 nan 8.290 nan 0.000 0.487 37 S N 0.224 116.033 115.700 0.182 0.000 2.830 37 S HA 0.190 4.662 4.470 0.003 0.000 0.249 37 S C 1.122 175.820 174.600 0.164 0.000 1.084 37 S CA -0.017 58.272 58.200 0.147 0.000 0.852 37 S CB 0.197 63.460 63.200 0.104 0.000 0.802 37 S HN 0.543 nan 8.310 nan 0.000 0.481 38 K N 1.913 122.411 120.400 0.165 0.000 2.188 38 K HA 0.260 4.581 4.320 0.003 0.000 0.246 38 K C 0.026 176.681 176.600 0.091 0.000 1.026 38 K CA 0.333 56.679 56.287 0.097 0.000 0.871 38 K CB 0.164 32.695 32.500 0.052 0.000 1.042 38 K HN 0.482 nan 8.250 nan 0.000 0.509 39 E N -1.771 118.343 120.200 -0.143 0.000 2.389 39 E HA 0.192 4.544 4.350 0.003 0.000 0.281 39 E C -3.113 173.193 176.600 -0.490 0.000 1.111 39 E CA -2.002 54.145 56.400 -0.423 0.000 0.869 39 E CB 0.536 30.196 29.700 -0.066 0.000 1.259 39 E HN 0.107 nan 8.360 nan 0.000 0.434 40 P HA -0.053 nan 4.420 nan 0.000 0.265 40 P C -0.674 176.500 177.300 -0.210 0.000 1.167 40 P CA 0.879 63.734 63.100 -0.409 0.000 0.760 40 P CB 0.350 31.846 31.700 -0.341 0.000 0.783 41 A N 3.256 125.994 122.820 -0.137 0.000 2.332 41 A HA 0.327 4.649 4.320 0.003 0.000 0.258 41 A C -0.184 177.366 177.584 -0.055 0.000 1.087 41 A CA -0.500 51.500 52.037 -0.062 0.000 0.802 41 A CB 0.207 19.199 19.000 -0.012 0.000 1.042 41 A HN 0.380 nan 8.150 nan 0.000 0.489 42 V N 2.773 122.656 119.914 -0.052 0.000 2.521 42 V HA 0.047 4.169 4.120 0.003 0.000 0.286 42 V C 1.119 177.140 176.094 -0.121 0.000 1.034 42 V CA 0.328 62.520 62.300 -0.181 0.000 1.045 42 V CB 0.171 31.755 31.823 -0.398 0.000 0.974 42 V HN 0.811 nan 8.190 nan 0.000 0.480 43 L N 3.357 124.502 121.223 -0.131 0.000 2.356 43 L HA 0.134 4.476 4.340 0.003 0.000 0.193 43 L C 1.517 178.387 176.870 0.000 0.000 1.087 43 L CA 0.753 55.599 54.840 0.011 0.000 0.817 43 L CB -0.194 41.875 42.059 0.018 0.000 1.035 43 L HN 0.822 nan 8.230 nan 0.000 0.482 44 T N -3.180 111.300 114.554 -0.124 0.000 2.852 44 T HA 0.195 4.546 4.350 0.003 0.000 0.281 44 T C 0.819 175.357 174.700 -0.271 0.000 0.993 44 T CA -0.635 61.413 62.100 -0.087 0.000 0.933 44 T CB 1.361 70.197 68.868 -0.053 0.000 1.187 44 T HN 0.117 nan 8.240 nan 0.000 0.559 45 E N 0.552 120.698 120.200 -0.090 0.000 2.051 45 E HA -0.049 4.303 4.350 0.003 0.000 0.189 45 E C 0.900 177.424 176.600 -0.127 0.000 0.979 45 E CA 0.616 56.968 56.400 -0.079 0.000 0.803 45 E CB -0.057 29.683 29.700 0.067 0.000 0.761 45 E HN 0.693 nan 8.360 nan 0.000 0.451 46 K N 2.132 122.483 120.400 -0.081 0.000 2.449 46 K HA 0.105 4.427 4.320 0.003 0.000 0.237 46 K C -0.620 175.928 176.600 -0.086 0.000 1.265 46 K CA 0.140 56.388 56.287 -0.064 0.000 1.193 46 K CB 0.026 32.506 32.500 -0.032 0.000 1.515 46 K HN -0.140 nan 8.250 nan 0.000 0.259 47 D N 2.390 122.715 120.400 -0.126 0.000 2.425 47 D HA 0.194 4.836 4.640 0.003 0.000 0.240 47 D C -1.949 174.303 176.300 -0.081 0.000 1.080 47 D CA -2.445 51.484 54.000 -0.119 0.000 0.836 47 D CB 2.123 42.807 40.800 -0.193 0.000 1.125 47 D HN 0.040 nan 8.370 nan 0.000 0.525 48 P HA -0.061 nan 4.420 nan 0.000 0.227 48 P C 0.157 177.445 177.300 -0.020 0.000 1.145 48 P CA 0.804 63.889 63.100 -0.025 0.000 0.769 48 P CB 0.178 31.871 31.700 -0.012 0.000 0.769 49 R N -0.444 120.035 120.500 -0.034 0.000 3.039 49 R HA 0.381 4.722 4.340 0.003 0.000 0.336 49 R C -0.279 176.004 176.300 -0.029 0.000 1.258 49 R CA -0.107 55.979 56.100 -0.023 0.000 1.125 49 R CB 0.020 30.307 30.300 -0.022 0.000 1.427 49 R HN 0.180 nan 8.270 nan 0.000 0.588 50 L N 0.970 122.176 121.223 -0.027 0.000 2.596 50 L HA 0.309 4.651 4.340 0.003 0.000 0.265 50 L C -0.647 176.225 176.870 0.004 0.000 0.962 50 L CA -0.688 54.143 54.840 -0.014 0.000 0.891 50 L CB 2.096 44.127 42.059 -0.047 0.000 1.248 50 L HN -0.000 nan 8.230 nan 0.000 0.410 51 K N 2.789 123.199 120.400 0.017 0.000 3.101 51 K HA 0.501 4.823 4.320 0.003 0.000 0.229 51 K C -0.794 175.823 176.600 0.029 0.000 1.232 51 K CA -0.068 56.231 56.287 0.020 0.000 1.210 51 K CB 0.991 33.502 32.500 0.019 0.000 1.284 51 K HN 0.244 nan 8.250 nan 0.000 0.448 52 V N -0.845 119.091 119.914 0.038 0.000 3.088 52 V HA 0.133 4.255 4.120 0.003 0.000 0.272 52 V C -1.705 174.431 176.094 0.071 0.000 1.611 52 V CA -1.147 61.181 62.300 0.048 0.000 0.990 52 V CB 1.930 33.782 31.823 0.049 0.000 1.234 52 V HN 0.351 nan 8.190 nan 0.000 0.453 53 D N 2.820 123.259 120.400 0.064 0.000 2.478 53 D HA 0.123 4.765 4.640 0.003 0.000 0.234 53 D C 0.429 176.814 176.300 0.141 0.000 1.154 53 D CA 0.620 54.670 54.000 0.084 0.000 0.874 53 D CB 0.673 41.504 40.800 0.052 0.000 1.198 53 D HN 0.462 nan 8.370 nan 0.000 0.455 54 F N 1.892 121.818 119.950 -0.041 0.000 2.188 54 F HA 0.008 4.537 4.527 0.003 0.000 0.289 54 F C 1.758 177.473 175.800 -0.141 0.000 1.082 54 F CA 0.853 58.814 58.000 -0.065 0.000 1.282 54 F CB -0.397 38.581 39.000 -0.036 0.000 1.060 54 F HN 0.396 nan 8.300 nan 0.000 0.493 55 D N -0.198 120.117 120.400 -0.142 0.000 2.158 55 D HA -0.165 4.477 4.640 0.003 0.000 0.197 55 D C 2.427 178.455 176.300 -0.453 0.000 0.995 55 D CA 1.695 55.434 54.000 -0.434 0.000 0.846 55 D CB -0.545 40.149 40.800 -0.175 0.000 0.941 55 D HN 0.198 nan 8.370 nan 0.000 0.456 56 S N 0.246 115.836 115.700 -0.184 0.000 2.348 56 S HA -0.108 4.364 4.470 0.003 0.000 0.221 56 S C 2.011 176.541 174.600 -0.117 0.000 1.033 56 S CA 1.185 59.328 58.200 -0.095 0.000 1.010 56 S CB -0.282 62.904 63.200 -0.023 0.000 0.891 56 S HN 0.396 nan 8.310 nan 0.000 0.442 57 A N 0.022 122.762 122.820 -0.133 0.000 2.235 57 A HA 0.253 4.575 4.320 0.003 0.000 0.208 57 A C 1.754 179.199 177.584 -0.231 0.000 1.172 57 A CA 0.438 52.404 52.037 -0.118 0.000 0.786 57 A CB -0.249 18.725 19.000 -0.042 0.000 0.804 57 A HN 0.364 nan 8.150 nan 0.000 0.479 58 L N -2.577 118.387 121.223 -0.431 0.000 2.513 58 L HA 0.376 4.718 4.340 0.003 0.000 0.222 58 L C 1.018 177.672 176.870 -0.360 0.000 1.096 58 L CA 1.266 55.750 54.840 -0.594 0.000 0.857 58 L CB -0.100 41.315 42.059 -1.074 0.000 1.026 58 L HN 0.485 nan 8.230 nan 0.000 0.469 59 F N -2.770 117.019 119.950 -0.268 0.000 2.683 59 F HA 0.160 4.689 4.527 0.003 0.000 0.306 59 F C 2.047 177.778 175.800 -0.116 0.000 1.102 59 F CA -0.137 57.759 58.000 -0.174 0.000 1.244 59 F CB 0.481 39.420 39.000 -0.100 0.000 1.029 59 F HN -0.109 nan 8.300 nan 0.000 0.545 60 S N 1.358 117.066 115.700 0.014 0.000 2.474 60 S HA -0.158 4.314 4.470 0.003 0.000 0.235 60 S C 1.992 176.562 174.600 -0.049 0.000 0.997 60 S CA 1.064 59.264 58.200 0.000 0.000 0.949 60 S CB -0.194 62.993 63.200 -0.020 0.000 0.766 60 S HN 0.521 nan 8.310 nan 0.000 0.517 61 K N -0.208 120.084 120.400 -0.181 0.000 2.574 61 K HA -0.058 4.264 4.320 0.003 0.000 0.193 61 K C -0.301 176.142 176.600 -0.262 0.000 1.035 61 K CA 0.706 56.847 56.287 -0.244 0.000 0.982 61 K CB -0.421 31.876 32.500 -0.338 0.000 0.795 61 K HN 0.484 nan 8.250 nan 0.000 0.491 62 Y N 1.447 121.746 120.300 -0.002 0.000 2.888 62 Y HA 0.178 4.729 4.550 0.003 0.000 0.341 62 Y C 1.237 177.129 175.900 -0.014 0.000 1.241 62 Y CA -1.018 57.067 58.100 -0.024 0.000 1.440 62 Y CB 0.890 39.302 38.460 -0.079 0.000 1.517 62 Y HN -0.049 nan 8.280 nan 0.000 0.518 63 K N 1.384 121.855 120.400 0.118 0.000 2.137 63 K HA 0.289 4.611 4.320 0.003 0.000 0.202 63 K C 0.911 177.557 176.600 0.077 0.000 1.052 63 K CA 1.204 57.541 56.287 0.082 0.000 0.961 63 K CB 0.118 32.657 32.500 0.066 0.000 0.741 63 K HN 0.708 nan 8.250 nan 0.000 0.452 64 G N -0.848 108.004 108.800 0.087 0.000 2.278 64 G HA2 -0.033 3.929 3.960 0.003 0.000 0.265 64 G HA3 -0.033 3.929 3.960 0.003 0.000 0.265 64 G C -1.639 173.305 174.900 0.074 0.000 1.329 64 G CA -0.645 44.492 45.100 0.062 0.000 1.017 64 G HN 0.119 nan 8.290 nan 0.000 0.472 65 N N 0.385 119.128 118.700 0.071 0.000 2.346 65 N HA 0.490 5.232 4.740 0.003 0.000 0.289 65 N C -0.836 174.799 175.510 0.208 0.000 1.027 65 N CA -0.340 52.790 53.050 0.133 0.000 0.864 65 N CB 1.932 40.403 38.487 -0.027 0.000 1.370 65 N HN 0.535 nan 8.380 nan 0.000 0.481 66 T N 2.178 116.894 114.554 0.271 0.000 2.750 66 T HA 0.023 4.374 4.350 0.003 0.000 0.286 66 T C 0.294 175.065 174.700 0.118 0.000 0.911 66 T CA -0.167 62.029 62.100 0.160 0.000 1.130 66 T CB 0.080 69.023 68.868 0.125 0.000 0.873 66 T HN 0.170 nan 8.240 nan 0.000 0.536 67 E N 2.899 123.146 120.200 0.078 0.000 2.757 67 E HA 0.050 4.402 4.350 0.003 0.000 0.238 67 E C 0.542 177.096 176.600 -0.078 0.000 1.057 67 E CA 0.133 56.555 56.400 0.037 0.000 0.952 67 E CB -0.520 29.189 29.700 0.016 0.000 0.934 67 E HN 0.792 nan 8.360 nan 0.000 0.518 68 C N 0.802 119.991 119.300 -0.185 0.000 3.336 68 C HA 0.865 5.327 4.460 0.003 0.000 0.339 68 C C -0.205 174.642 174.990 -0.238 0.000 1.468 68 C CA -0.662 58.205 59.018 -0.252 0.000 1.287 68 C CB 1.742 29.296 27.740 -0.311 0.000 1.682 68 C HN 0.691 nan 8.230 nan 0.000 0.451 69 S N -0.071 115.519 115.700 -0.184 0.000 2.625 69 S HA 0.724 5.196 4.470 0.003 0.000 0.271 69 S C -0.939 173.586 174.600 -0.125 0.000 1.161 69 S CA -0.846 57.272 58.200 -0.137 0.000 0.820 69 S CB 0.446 63.595 63.200 -0.085 0.000 1.137 69 S HN 1.029 nan 8.310 nan 0.000 0.470 70 L N 2.169 123.325 121.223 -0.112 0.000 2.482 70 L HA 0.358 4.700 4.340 0.003 0.000 0.273 70 L C 0.386 177.218 176.870 -0.064 0.000 1.228 70 L CA -0.147 54.634 54.840 -0.099 0.000 0.827 70 L CB -0.278 41.739 42.059 -0.070 0.000 1.099 70 L HN 0.991 nan 8.230 nan 0.000 0.494 71 N N -1.932 116.740 118.700 -0.046 0.000 3.039 71 N HA 0.146 4.888 4.740 0.003 0.000 0.257 71 N C -0.047 175.445 175.510 -0.030 0.000 1.497 71 N CA -0.912 52.103 53.050 -0.057 0.000 0.861 71 N CB 0.770 39.201 38.487 -0.093 0.000 1.479 71 N HN 0.478 nan 8.380 nan 0.000 0.547 72 E N -0.948 119.212 120.200 -0.067 0.000 2.110 72 E HA -0.216 4.136 4.350 0.003 0.000 0.193 72 E C 0.723 177.388 176.600 0.108 0.000 0.988 72 E CA 1.333 57.730 56.400 -0.004 0.000 0.804 72 E CB -0.180 29.501 29.700 -0.031 0.000 0.745 72 E HN 0.555 nan 8.360 nan 0.000 0.458 73 H N 0.070 119.162 119.070 0.037 0.000 2.253 73 H HA -0.133 4.425 4.556 0.003 0.000 0.296 73 H C 2.365 177.731 175.328 0.064 0.000 1.067 73 H CA 1.343 57.423 56.048 0.053 0.000 1.245 73 H CB -0.093 29.713 29.762 0.073 0.000 1.364 73 H HN 0.147 nan 8.280 nan 0.000 0.494 74 I N 1.072 121.765 120.570 0.206 0.000 2.300 74 I HA -0.330 3.842 4.170 0.003 0.000 0.252 74 I C 2.376 178.564 176.117 0.118 0.000 1.119 74 I CA 1.075 62.455 61.300 0.134 0.000 1.384 74 I CB -0.277 37.734 38.000 0.018 0.000 1.062 74 I HN 0.416 nan 8.210 nan 0.000 0.426 75 Q N 0.091 119.950 119.800 0.098 0.000 2.083 75 Q HA -0.098 4.244 4.340 0.003 0.000 0.198 75 Q C 2.540 178.605 176.000 0.108 0.000 0.969 75 Q CA 1.272 57.127 55.803 0.087 0.000 0.838 75 Q CB -0.409 28.365 28.738 0.060 0.000 0.900 75 Q HN 0.410 nan 8.270 nan 0.000 0.436 76 V N 1.281 121.266 119.914 0.119 0.000 2.427 76 V HA -0.217 3.905 4.120 0.003 0.000 0.248 76 V C 2.363 178.548 176.094 0.152 0.000 1.051 76 V CA 1.570 63.941 62.300 0.119 0.000 1.048 76 V CB -0.972 30.915 31.823 0.106 0.000 0.666 76 V HN 0.296 nan 8.190 nan 0.000 0.456 77 A N -0.046 122.866 122.820 0.152 0.000 1.845 77 A HA -0.178 4.144 4.320 0.003 0.000 0.215 77 A C 2.410 180.112 177.584 0.197 0.000 1.195 77 A CA 2.178 54.313 52.037 0.164 0.000 0.616 77 A CB -0.876 18.196 19.000 0.120 0.000 0.832 77 A HN 0.290 nan 8.150 nan 0.000 0.443 78 V N 0.010 120.032 119.914 0.181 0.000 2.282 78 V HA -0.329 3.793 4.120 0.003 0.000 0.249 78 V C 3.080 179.295 176.094 0.202 0.000 1.057 78 V CA 2.265 64.686 62.300 0.201 0.000 1.032 78 V CB -1.306 30.612 31.823 0.158 0.000 0.645 78 V HN 0.654 nan 8.190 nan 0.000 0.447 79 A N -1.304 121.620 122.820 0.173 0.000 1.908 79 A HA -0.308 4.014 4.320 0.003 0.000 0.218 79 A C 2.200 179.914 177.584 0.216 0.000 1.181 79 A CA 2.217 54.351 52.037 0.160 0.000 0.627 79 A CB -0.940 18.137 19.000 0.128 0.000 0.818 79 A HN 0.778 nan 8.150 nan 0.000 0.445 80 H N -3.025 116.119 119.070 0.124 0.000 2.299 80 H HA -0.197 4.361 4.556 0.003 0.000 0.302 80 H C 2.094 177.534 175.328 0.186 0.000 1.078 80 H CA 1.791 57.916 56.048 0.129 0.000 1.323 80 H CB -0.225 29.605 29.762 0.113 0.000 1.381 80 H HN 0.498 nan 8.280 nan 0.000 0.498 81 Y N 1.796 122.075 120.300 -0.036 0.000 2.114 81 Y HA -0.227 4.325 4.550 0.003 0.000 0.282 81 Y C 2.804 178.699 175.900 -0.009 0.000 1.165 81 Y CA 1.779 59.818 58.100 -0.101 0.000 1.148 81 Y CB -0.731 37.715 38.460 -0.022 0.000 0.972 81 Y HN 0.152 nan 8.280 nan 0.000 0.504 82 S N -0.084 115.650 115.700 0.056 0.000 2.469 82 S HA -0.140 4.332 4.470 0.003 0.000 0.238 82 S C 2.132 176.738 174.600 0.009 0.000 0.998 82 S CA 0.730 58.922 58.200 -0.013 0.000 0.957 82 S CB -0.549 62.686 63.200 0.057 0.000 0.764 82 S HN 0.586 nan 8.310 nan 0.000 0.514 83 A N 1.210 124.066 122.820 0.060 0.000 1.903 83 A HA -0.010 4.312 4.320 0.003 0.000 0.213 83 A C 2.091 179.702 177.584 0.046 0.000 1.185 83 A CA 0.648 52.737 52.037 0.088 0.000 0.628 83 A CB -0.389 18.723 19.000 0.188 0.000 0.830 83 A HN 0.453 nan 8.150 nan 0.000 0.446 84 Q N -0.131 119.668 119.800 -0.001 0.000 2.050 84 Q HA -0.058 4.284 4.340 0.003 0.000 0.202 84 Q C 1.922 177.885 176.000 -0.061 0.000 0.980 84 Q CA 1.454 57.241 55.803 -0.026 0.000 0.840 84 Q CB -0.337 28.368 28.738 -0.055 0.000 0.898 84 Q HN 0.649 nan 8.270 nan 0.000 0.424 85 L N 0.160 121.298 121.223 -0.142 0.000 2.362 85 L HA -0.081 4.261 4.340 0.003 0.000 0.219 85 L C 2.292 179.142 176.870 -0.033 0.000 1.134 85 L CA 0.418 55.184 54.840 -0.124 0.000 0.807 85 L CB -0.556 41.374 42.059 -0.214 0.000 0.927 85 L HN 0.191 nan 8.230 nan 0.000 0.447 86 A N 0.025 122.837 122.820 -0.013 0.000 2.067 86 A HA -0.120 4.202 4.320 0.003 0.000 0.219 86 A C 1.784 179.385 177.584 0.028 0.000 1.158 86 A CA 1.574 53.625 52.037 0.024 0.000 0.661 86 A CB -0.693 18.328 19.000 0.035 0.000 0.801 86 A HN 0.452 nan 8.150 nan 0.000 0.452 87 T N -2.431 112.134 114.554 0.018 0.000 3.389 87 T HA 0.633 4.985 4.350 0.003 0.000 0.238 87 T C 0.430 175.140 174.700 0.017 0.000 1.178 87 T CA -0.189 61.924 62.100 0.022 0.000 1.117 87 T CB -0.278 68.604 68.868 0.023 0.000 1.177 87 T HN 0.258 nan 8.240 nan 0.000 0.653 88 L N -0.380 120.860 121.223 0.027 0.000 3.195 88 L HA 0.341 4.683 4.340 0.003 0.000 0.290 88 L C 0.309 177.211 176.870 0.052 0.000 1.092 88 L CA -0.179 54.681 54.840 0.033 0.000 1.094 88 L CB 0.270 42.346 42.059 0.029 0.000 1.743 88 L HN 0.463 nan 8.230 nan 0.000 0.579 89 D N 1.708 122.144 120.400 0.060 0.000 2.767 89 D HA -0.174 4.468 4.640 0.003 0.000 0.239 89 D C -0.207 176.148 176.300 0.091 0.000 1.103 89 D CA 0.303 54.342 54.000 0.065 0.000 0.710 89 D CB -1.025 39.804 40.800 0.049 0.000 1.084 89 D HN 0.236 nan 8.370 nan 0.000 0.435 90 I N 0.971 121.620 120.570 0.132 0.000 2.505 90 I HA 0.011 4.183 4.170 0.003 0.000 0.287 90 I C 1.010 177.247 176.117 0.201 0.000 1.104 90 I CA 0.089 61.510 61.300 0.201 0.000 1.387 90 I CB 0.390 38.556 38.000 0.277 0.000 1.404 90 I HN 0.187 nan 8.210 nan 0.000 0.528 91 D N 9.770 130.250 120.400 0.133 0.000 2.342 91 D HA 0.091 4.733 4.640 0.003 0.000 0.260 91 D C -1.653 174.602 176.300 -0.075 0.000 1.278 91 D CA -1.534 52.484 54.000 0.030 0.000 0.910 91 D CB 1.578 42.388 40.800 0.017 0.000 1.079 91 D HN 0.262 nan 8.370 nan 0.000 0.496 92 P HA -0.119 nan 4.420 nan 0.000 0.218 92 P C 0.005 176.937 177.300 -0.612 0.000 1.148 92 P CA 0.884 63.427 63.100 -0.928 0.000 0.822 92 P CB 0.210 31.494 31.700 -0.693 0.000 0.784 93 Q N 0.425 120.040 119.800 -0.309 0.000 2.304 93 Q HA 0.030 4.372 4.340 0.003 0.000 0.301 93 Q C -2.004 173.895 176.000 -0.168 0.000 1.063 93 Q CA -1.343 54.336 55.803 -0.206 0.000 0.947 93 Q CB -0.751 27.914 28.738 -0.123 0.000 1.201 93 Q HN 0.195 nan 8.270 nan 0.000 0.389 94 P HA -0.066 nan 4.420 nan 0.000 0.272 94 P C -0.640 176.627 177.300 -0.056 0.000 1.243 94 P CA 0.199 63.232 63.100 -0.111 0.000 0.803 94 P CB 0.386 32.021 31.700 -0.109 0.000 0.974 95 I N -3.487 117.066 120.570 -0.028 0.000 2.740 95 I HA 0.790 4.962 4.170 0.003 0.000 0.303 95 I C -0.152 175.970 176.117 0.010 0.000 1.044 95 I CA -1.514 59.788 61.300 0.003 0.000 1.064 95 I CB 2.099 40.117 38.000 0.030 0.000 1.249 95 I HN 0.235 nan 8.210 nan 0.000 0.433 99 D N -0.014 120.459 120.400 0.122 0.000 2.360 99 D HA 0.167 4.809 4.640 0.003 0.000 0.210 99 D C 1.008 177.358 176.300 0.084 0.000 1.047 99 D CA 0.463 54.529 54.000 0.111 0.000 0.854 99 D CB 0.587 41.440 40.800 0.088 0.000 0.936 99 D HN -0.023 nan 8.370 nan 0.000 0.514 100 S N -0.261 115.469 115.700 0.049 0.000 2.483 100 S HA 0.028 4.500 4.470 0.003 0.000 0.221 100 S C 2.105 176.676 174.600 -0.048 0.000 1.030 100 S CA 0.035 58.253 58.200 0.030 0.000 0.925 100 S CB 0.807 64.027 63.200 0.033 0.000 0.795 100 S HN 0.051 nan 8.310 nan 0.000 0.511 101 V N -0.073 119.740 119.914 -0.168 0.000 2.795 101 V HA 0.218 4.340 4.120 0.003 0.000 0.243 101 V C 0.927 176.677 176.094 -0.574 0.000 1.069 101 V CA 1.059 63.097 62.300 -0.438 0.000 1.089 101 V CB -0.435 30.962 31.823 -0.711 0.000 0.756 101 V HN 0.459 nan 8.190 nan 0.000 0.471 102 F N 0.486 120.453 119.950 0.028 0.000 2.682 102 F HA 0.623 5.152 4.527 0.003 0.000 0.308 102 F C 1.442 177.259 175.800 0.029 0.000 1.093 102 F CA 0.393 58.406 58.000 0.022 0.000 1.244 102 F CB 0.202 39.212 39.000 0.016 0.000 1.052 102 F HN 0.244 nan 8.300 nan 0.000 0.573 106 G N 2.059 110.918 108.800 0.098 0.000 2.201 106 G HA2 -0.117 3.845 3.960 0.003 0.000 0.212 106 G HA3 -0.117 3.845 3.960 0.003 0.000 0.212 106 G C -0.436 174.591 174.900 0.212 0.000 0.994 106 G CA 0.062 45.245 45.100 0.139 0.000 0.644 106 G HN 0.691 nan 8.290 nan 0.000 0.508 107 L N 1.586 122.914 121.223 0.175 0.000 2.409 107 L HA 0.718 5.060 4.340 0.003 0.000 0.272 107 L C -0.106 176.842 176.870 0.130 0.000 0.980 107 L CA -0.884 54.080 54.840 0.207 0.000 0.826 107 L CB 1.468 43.637 42.059 0.182 0.000 1.268 107 L HN 0.214 nan 8.230 nan 0.000 0.407 108 E N 2.785 123.045 120.200 0.099 0.000 2.349 108 E HA 0.572 4.924 4.350 0.003 0.000 0.262 108 E C -0.353 176.278 176.600 0.053 0.000 1.088 108 E CA -0.620 55.808 56.400 0.047 0.000 0.899 108 E CB 1.082 30.776 29.700 -0.009 0.000 1.044 108 E HN 0.788 nan 8.360 nan 0.000 0.420 109 A N 2.055 124.906 122.820 0.052 0.000 2.462 109 A HA 0.071 4.393 4.320 0.003 0.000 0.243 109 A C -0.099 177.484 177.584 -0.001 0.000 1.076 109 A CA -0.357 51.708 52.037 0.047 0.000 0.773 109 A CB 0.081 19.143 19.000 0.103 0.000 1.010 109 A HN 0.514 nan 8.150 nan 0.000 0.493 110 L N 1.712 122.908 121.223 -0.045 0.000 2.578 110 L HA 0.033 4.375 4.340 0.003 0.000 0.279 110 L C 0.340 177.177 176.870 -0.055 0.000 1.227 110 L CA 0.407 55.212 54.840 -0.059 0.000 0.900 110 L CB 0.050 42.048 42.059 -0.101 0.000 1.144 110 L HN 0.756 nan 8.230 nan 0.000 0.496 111 D N 4.084 124.454 120.400 -0.050 0.000 2.401 111 D HA 0.048 4.690 4.640 0.003 0.000 0.254 111 D C 0.485 176.750 176.300 -0.058 0.000 1.192 111 D CA 0.327 54.298 54.000 -0.049 0.000 0.885 111 D CB 0.498 41.266 40.800 -0.054 0.000 1.147 111 D HN 0.548 nan 8.370 nan 0.000 0.478 112 L N 3.874 125.069 121.223 -0.046 0.000 2.737 112 L HA 0.247 4.589 4.340 0.003 0.000 0.236 112 L C 1.035 177.876 176.870 -0.050 0.000 1.219 112 L CA -0.144 54.667 54.840 -0.049 0.000 1.021 112 L CB -0.321 41.723 42.059 -0.025 0.000 1.291 112 L HN 0.393 nan 8.230 nan 0.000 0.470 113 N N -1.139 117.526 118.700 -0.058 0.000 2.193 113 N HA 0.055 4.797 4.740 0.003 0.000 0.210 113 N C 0.631 176.090 175.510 -0.084 0.000 1.215 113 N CA 0.247 53.260 53.050 -0.061 0.000 0.901 113 N CB 0.894 39.350 38.487 -0.053 0.000 1.060 113 N HN 0.249 nan 8.380 nan 0.000 0.508 114 T N -0.731 113.765 114.554 -0.097 0.000 2.922 114 T HA 0.408 4.760 4.350 0.003 0.000 0.285 114 T C 0.560 175.174 174.700 -0.144 0.000 1.005 114 T CA -0.478 61.544 62.100 -0.130 0.000 1.061 114 T CB 1.680 70.476 68.868 -0.120 0.000 1.007 114 T HN -0.185 nan 8.240 nan 0.000 0.502 115 S N 0.917 116.494 115.700 -0.206 0.000 2.558 115 S HA 0.279 4.751 4.470 0.003 0.000 0.293 115 S C 1.536 176.076 174.600 -0.100 0.000 1.292 115 S CA -0.201 57.895 58.200 -0.173 0.000 1.063 115 S CB 0.195 63.212 63.200 -0.305 0.000 0.831 115 S HN 0.948 nan 8.310 nan 0.000 0.499 116 A N 3.032 125.802 122.820 -0.084 0.000 2.208 116 A HA 0.489 4.810 4.320 0.003 0.000 0.209 116 A C 1.309 178.901 177.584 0.012 0.000 1.161 116 A CA 0.709 52.665 52.037 -0.135 0.000 0.782 116 A CB -1.118 17.650 19.000 -0.387 0.000 0.816 116 A HN 1.625 nan 8.150 nan 0.000 0.477 117 G N -1.530 107.351 108.800 0.135 0.000 2.681 117 G HA2 -0.205 3.757 3.960 0.003 0.000 0.220 117 G HA3 -0.205 3.757 3.960 0.003 0.000 0.220 117 G C -0.150 174.946 174.900 0.327 0.000 1.353 117 G CA -0.183 45.079 45.100 0.269 0.000 0.872 117 G HN 1.192 nan 8.290 nan 0.000 0.557 118 Y N 2.958 123.369 120.300 0.185 0.000 2.597 118 Y HA 0.448 5.000 4.550 0.003 0.000 0.336 118 Y C -0.882 175.023 175.900 0.009 0.000 1.216 118 Y CA -0.283 57.868 58.100 0.085 0.000 1.463 118 Y CB 1.354 39.846 38.460 0.054 0.000 1.303 118 Y HN 0.352 nan 8.280 nan 0.000 0.576 119 P HA 0.067 nan 4.420 nan 0.000 0.266 119 P C -0.201 176.665 177.300 -0.722 0.000 1.561 119 P CA 0.270 62.544 63.100 -1.377 0.000 1.089 119 P CB -0.066 30.462 31.700 -1.953 0.000 1.534 120 Y N -0.574 119.520 120.300 -0.343 0.000 2.314 120 Y HA -0.109 4.443 4.550 0.003 0.000 0.293 120 Y C 2.541 178.406 175.900 -0.059 0.000 1.129 120 Y CA 0.723 58.716 58.100 -0.177 0.000 1.201 120 Y CB -1.404 36.982 38.460 -0.123 0.000 0.999 120 Y HN -0.213 nan 8.280 nan 0.000 0.541 121 V N -0.101 119.900 119.914 0.146 0.000 2.490 121 V HA -0.243 3.879 4.120 0.003 0.000 0.250 121 V C 1.798 178.002 176.094 0.183 0.000 1.061 121 V CA 2.282 64.675 62.300 0.156 0.000 1.064 121 V CB -1.089 30.855 31.823 0.203 0.000 0.670 121 V HN 0.617 nan 8.190 nan 0.000 0.461 122 T N -3.210 111.422 114.554 0.131 0.000 3.264 122 T HA 0.416 4.768 4.350 0.003 0.000 0.257 122 T C 0.543 175.271 174.700 0.047 0.000 0.976 122 T CA 0.049 62.242 62.100 0.154 0.000 0.908 122 T CB -0.010 68.924 68.868 0.109 0.000 1.082 122 T HN 0.348 nan 8.240 nan 0.000 0.567 123 L N -0.332 120.916 121.223 0.042 0.000 3.515 123 L HA 0.425 4.767 4.340 0.003 0.000 0.322 123 L C 1.454 178.357 176.870 0.055 0.000 1.225 123 L CA -0.232 54.617 54.840 0.014 0.000 1.104 123 L CB 0.307 42.331 42.059 -0.059 0.000 1.506 123 L HN 0.466 nan 8.230 nan 0.000 0.624 124 G N 2.007 110.861 108.800 0.090 0.000 2.273 124 G HA2 -0.280 3.682 3.960 0.003 0.000 0.280 124 G HA3 -0.280 3.682 3.960 0.003 0.000 0.280 124 G C -0.039 174.911 174.900 0.085 0.000 1.047 124 G CA 0.271 45.424 45.100 0.089 0.000 0.869 124 G HN 0.335 nan 8.290 nan 0.000 0.502 125 I N -0.135 120.502 120.570 0.113 0.000 2.362 125 I HA 0.404 4.576 4.170 0.003 0.000 0.289 125 I C 0.501 176.675 176.117 0.095 0.000 0.994 125 I CA -0.688 60.694 61.300 0.137 0.000 1.158 125 I CB 1.523 39.683 38.000 0.266 0.000 1.315 125 I HN -0.014 nan 8.210 nan 0.000 0.451 126 K N 4.762 125.182 120.400 0.033 0.000 2.211 126 K HA 0.456 4.778 4.320 0.003 0.000 0.237 126 K C 0.563 177.119 176.600 -0.073 0.000 1.002 126 K CA -0.938 55.334 56.287 -0.024 0.000 0.885 126 K CB 1.792 34.283 32.500 -0.014 0.000 1.136 126 K HN 0.381 nan 8.250 nan 0.000 0.448 127 K N 1.025 121.363 120.400 -0.103 0.000 2.147 127 K HA -0.126 4.195 4.320 0.003 0.000 0.205 127 K C 0.863 177.423 176.600 -0.067 0.000 1.049 127 K CA 1.346 57.561 56.287 -0.119 0.000 0.936 127 K CB 0.046 32.477 32.500 -0.116 0.000 0.722 127 K HN 0.295 nan 8.250 nan 0.000 0.446 128 K N 0.988 121.366 120.400 -0.037 0.000 2.546 128 K HA -0.027 4.295 4.320 0.003 0.000 0.198 128 K C -0.264 176.339 176.600 0.004 0.000 1.028 128 K CA 0.463 56.745 56.287 -0.009 0.000 1.150 128 K CB 0.324 32.824 32.500 -0.001 0.000 0.876 128 K HN 0.153 nan 8.250 nan 0.000 0.508 129 D N -0.643 119.757 120.400 -0.000 0.000 2.500 129 D HA 0.090 4.732 4.640 0.003 0.000 0.217 129 D C 0.835 177.151 176.300 0.027 0.000 1.159 129 D CA 0.139 54.152 54.000 0.021 0.000 0.828 129 D CB 0.564 41.384 40.800 0.034 0.000 1.039 129 D HN 0.032 nan 8.370 nan 0.000 0.512 130 L N -0.384 120.840 121.223 0.002 0.000 2.993 130 L HA 0.414 4.755 4.340 0.003 0.000 0.264 130 L C 0.023 176.895 176.870 0.003 0.000 1.154 130 L CA 0.227 55.069 54.840 0.004 0.000 0.972 130 L CB 1.065 43.099 42.059 -0.042 0.000 1.373 130 L HN -0.129 nan 8.230 nan 0.000 0.564 131 I N -0.455 120.116 120.570 0.001 0.000 2.769 131 I HA 0.320 4.492 4.170 0.003 0.000 0.298 131 I C -1.031 175.129 176.117 0.071 0.000 1.128 131 I CA -0.570 60.745 61.300 0.025 0.000 1.031 131 I CB 2.404 40.377 38.000 -0.044 0.000 1.235 131 I HN -0.078 nan 8.210 nan 0.000 0.423 132 N N 3.840 122.625 118.700 0.141 0.000 2.577 132 N HA 0.183 4.925 4.740 0.003 0.000 0.275 132 N C -0.020 175.608 175.510 0.196 0.000 1.091 132 N CA -0.395 52.731 53.050 0.128 0.000 0.843 132 N CB 1.207 39.744 38.487 0.084 0.000 1.295 132 N HN 0.830 nan 8.380 nan 0.000 0.530 133 N N 2.256 121.075 118.700 0.199 0.000 2.459 133 N HA -0.085 4.657 4.740 0.003 0.000 0.181 133 N C 0.897 176.407 175.510 -0.001 0.000 1.046 133 N CA 0.413 53.581 53.050 0.197 0.000 0.904 133 N CB 0.423 39.030 38.487 0.200 0.000 0.964 133 N HN 0.378 nan 8.380 nan 0.000 0.444 134 K N 0.463 120.867 120.400 0.007 0.000 2.044 134 K HA -0.042 4.280 4.320 0.003 0.000 0.204 134 K C 1.988 178.555 176.600 -0.055 0.000 1.049 134 K CA 1.828 58.099 56.287 -0.027 0.000 0.945 134 K CB -0.112 32.383 32.500 -0.007 0.000 0.724 134 K HN 0.388 nan 8.250 nan 0.000 0.440 135 T N -1.182 113.353 114.554 -0.033 0.000 3.081 135 T HA 0.104 4.456 4.350 0.003 0.000 0.250 135 T C 0.258 174.913 174.700 -0.074 0.000 1.100 135 T CA -0.157 61.919 62.100 -0.041 0.000 1.038 135 T CB 0.156 69.020 68.868 -0.006 0.000 0.962 135 T HN -0.004 nan 8.240 nan 0.000 0.516 136 K N 1.138 121.470 120.400 -0.113 0.000 3.167 136 K HA -0.125 4.196 4.320 0.003 0.000 0.272 136 K C -0.822 175.834 176.600 0.093 0.000 1.137 136 K CA 0.572 56.717 56.287 -0.238 0.000 0.800 136 K CB -2.310 29.922 32.500 -0.446 0.000 1.253 136 K HN 0.534 nan 8.250 nan 0.000 0.497 137 D N 1.265 121.755 120.400 0.150 0.000 2.316 137 D HA 0.268 4.910 4.640 0.003 0.000 0.245 137 D C 1.260 177.667 176.300 0.179 0.000 1.171 137 D CA -0.362 53.721 54.000 0.138 0.000 0.856 137 D CB 0.476 41.325 40.800 0.083 0.000 1.090 137 D HN 0.388 nan 8.370 nan 0.000 0.476 138 I N 0.294 120.959 120.570 0.160 0.000 3.947 138 I HA 0.168 4.340 4.170 0.003 0.000 0.327 138 I C 1.056 177.214 176.117 0.067 0.000 1.519 138 I CA -0.462 60.899 61.300 0.102 0.000 1.122 138 I CB 0.541 38.592 38.000 0.087 0.000 1.146 138 I HN -0.042 nan 8.210 nan 0.000 0.442 139 S N 1.764 117.505 115.700 0.068 0.000 2.356 139 S HA -0.144 4.328 4.470 0.003 0.000 0.223 139 S C 1.873 176.503 174.600 0.051 0.000 1.032 139 S CA 1.456 59.689 58.200 0.054 0.000 1.005 139 S CB -0.219 63.009 63.200 0.048 0.000 0.867 139 S HN 0.494 nan 8.310 nan 0.000 0.449 140 K N 0.492 120.924 120.400 0.053 0.000 2.360 140 K HA -0.037 4.285 4.320 0.003 0.000 0.201 140 K C 1.889 178.529 176.600 0.067 0.000 1.046 140 K CA 0.528 56.850 56.287 0.059 0.000 0.945 140 K CB -0.117 32.418 32.500 0.057 0.000 0.750 140 K HN 0.197 nan 8.250 nan 0.000 0.464 141 L N 1.130 122.383 121.223 0.051 0.000 2.102 141 L HA -0.064 4.278 4.340 0.003 0.000 0.202 141 L C 1.628 178.534 176.870 0.060 0.000 1.076 141 L CA 1.647 56.513 54.840 0.042 0.000 0.761 141 L CB -0.192 41.869 42.059 0.002 0.000 0.921 141 L HN -0.068 nan 8.230 nan 0.000 0.444 142 K N -0.416 120.015 120.400 0.051 0.000 2.160 142 K HA -0.174 4.148 4.320 0.003 0.000 0.206 142 K C 1.980 178.617 176.600 0.061 0.000 1.047 142 K CA 1.709 58.027 56.287 0.051 0.000 0.930 142 K CB -0.358 32.167 32.500 0.042 0.000 0.720 142 K HN 0.377 nan 8.250 nan 0.000 0.450 143 L N 0.269 121.532 121.223 0.066 0.000 1.988 143 L HA -0.146 4.196 4.340 0.003 0.000 0.207 143 L C 2.664 179.591 176.870 0.096 0.000 1.071 143 L CA 1.237 56.117 54.840 0.065 0.000 0.744 143 L CB -0.845 41.250 42.059 0.060 0.000 0.893 143 L HN 0.173 nan 8.230 nan 0.000 0.433 144 A N 0.378 123.292 122.820 0.157 0.000 1.986 144 A HA -0.187 4.135 4.320 0.003 0.000 0.220 144 A C 2.292 180.035 177.584 0.266 0.000 1.171 144 A CA 1.539 53.742 52.037 0.278 0.000 0.640 144 A CB -0.809 18.436 19.000 0.408 0.000 0.811 144 A HN 0.392 nan 8.150 nan 0.000 0.451 145 L N -0.878 120.453 121.223 0.180 0.000 2.079 145 L HA -0.223 4.119 4.340 0.003 0.000 0.210 145 L C 1.921 178.861 176.870 0.116 0.000 1.081 145 L CA 1.784 56.715 54.840 0.151 0.000 0.752 145 L CB -0.639 41.480 42.059 0.100 0.000 0.896 145 L HN 0.329 nan 8.230 nan 0.000 0.433 146 D N -0.698 119.748 120.400 0.077 0.000 2.213 146 D HA -0.124 4.518 4.640 0.003 0.000 0.205 146 D C 2.076 178.376 176.300 0.001 0.000 0.961 146 D CA 0.626 54.648 54.000 0.036 0.000 0.853 146 D CB 0.096 40.908 40.800 0.019 0.000 0.967 146 D HN 0.176 nan 8.370 nan 0.000 0.496 147 K N -0.123 120.264 120.400 -0.022 0.000 2.002 147 K HA -0.136 4.186 4.320 0.003 0.000 0.209 147 K C 0.958 177.378 176.600 -0.300 0.000 1.048 147 K CA 1.210 57.378 56.287 -0.197 0.000 0.930 147 K CB -0.109 32.219 32.500 -0.286 0.000 0.714 147 K HN 0.188 nan 8.250 nan 0.000 0.438 148 Y N 1.483 121.796 120.300 0.022 0.000 2.458 148 Y HA 0.129 4.681 4.550 0.003 0.000 0.256 148 Y C 0.017 175.954 175.900 0.062 0.000 1.159 148 Y CA -0.227 57.888 58.100 0.024 0.000 1.261 148 Y CB 0.239 38.694 38.460 -0.009 0.000 1.119 148 Y HN 0.178 nan 8.280 nan 0.000 0.524 149 D N -0.659 119.840 120.400 0.165 0.000 3.831 149 D HA -0.205 4.437 4.640 0.003 0.000 0.276 149 D C -0.143 176.251 176.300 0.158 0.000 2.100 149 D CA 1.352 55.428 54.000 0.126 0.000 1.140 149 D CB -0.661 40.193 40.800 0.089 0.000 0.949 149 D HN 0.148 nan 8.370 nan 0.000 1.144 150 V N -2.618 117.371 119.914 0.125 0.000 3.284 150 V HA 0.650 4.772 4.120 0.003 0.000 0.309 150 V C 0.381 176.554 176.094 0.133 0.000 1.190 150 V CA 0.168 62.550 62.300 0.136 0.000 1.038 150 V CB 1.408 33.293 31.823 0.103 0.000 1.198 150 V HN 0.891 nan 8.190 nan 0.000 0.465 151 D N -0.581 119.908 120.400 0.148 0.000 2.956 151 D HA -0.158 4.484 4.640 0.003 0.000 0.240 151 D C -0.823 175.551 176.300 0.124 0.000 1.141 151 D CA 0.928 55.009 54.000 0.135 0.000 0.820 151 D CB -1.172 39.683 40.800 0.092 0.000 0.988 151 D HN 0.708 nan 8.370 nan 0.000 0.417 152 L N 1.060 122.376 121.223 0.155 0.000 2.330 152 L HA 0.711 5.053 4.340 0.003 0.000 0.271 152 L C -1.438 175.491 176.870 0.098 0.000 1.013 152 L CA -2.155 52.774 54.840 0.149 0.000 0.816 152 L CB 1.310 43.529 42.059 0.268 0.000 1.287 152 L HN 0.024 nan 8.230 nan 0.000 0.435 156 T N 4.359 118.899 114.554 -0.022 0.000 2.743 156 T HA 0.639 4.991 4.350 0.003 0.000 0.292 156 T C -0.713 173.942 174.700 -0.074 0.000 0.972 156 T CA -0.124 62.036 62.100 0.100 0.000 0.967 156 T CB 0.206 69.285 68.868 0.351 0.000 0.926 156 T HN 0.163 nan 8.240 nan 0.000 0.459 157 F N 1.768 121.812 119.950 0.156 0.000 2.557 157 F HA 0.599 5.128 4.527 0.003 0.000 0.336 157 F C 0.070 175.951 175.800 0.135 0.000 1.058 157 F CA -1.447 56.623 58.000 0.117 0.000 0.988 157 F CB 1.129 40.166 39.000 0.062 0.000 1.275 157 F HN 0.261 nan 8.300 nan 0.000 0.488 158 L N 2.240 123.656 121.223 0.322 0.000 2.283 158 L HA 0.369 4.710 4.340 0.003 0.000 0.281 158 L C -0.356 176.618 176.870 0.173 0.000 1.033 158 L CA -0.997 53.982 54.840 0.232 0.000 0.848 158 L CB 0.653 42.846 42.059 0.224 0.000 1.226 158 L HN 0.361 nan 8.230 nan 0.000 0.429 159 K N 2.751 123.231 120.400 0.133 0.000 2.430 159 K HA -0.067 4.255 4.320 0.003 0.000 0.280 159 K C -0.098 176.532 176.600 0.051 0.000 1.063 159 K CA 0.303 56.635 56.287 0.075 0.000 1.071 159 K CB 0.112 32.643 32.500 0.051 0.000 0.899 159 K HN 0.378 nan 8.250 nan 0.000 0.473 160 D N 4.881 125.298 120.400 0.029 0.000 2.336 160 D HA 0.082 4.724 4.640 0.003 0.000 0.249 160 D C -0.462 175.824 176.300 -0.023 0.000 1.213 160 D CA 0.167 54.169 54.000 0.004 0.000 0.870 160 D CB 0.404 41.206 40.800 0.003 0.000 1.076 160 D HN 0.811 nan 8.370 nan 0.000 0.483 161 E N 2.784 122.956 120.200 -0.045 0.000 2.442 161 E HA 0.273 4.625 4.350 0.003 0.000 0.278 161 E C -1.164 175.361 176.600 -0.124 0.000 1.082 161 E CA -0.847 55.513 56.400 -0.068 0.000 0.861 161 E CB 0.487 30.163 29.700 -0.039 0.000 1.462 161 E HN 0.233 nan 8.360 nan 0.000 0.458 162 L N 1.086 122.225 121.223 -0.140 0.000 2.312 162 L HA 0.578 4.920 4.340 0.003 0.000 0.281 162 L C 0.405 177.209 176.870 -0.110 0.000 1.070 162 L CA -0.746 53.970 54.840 -0.206 0.000 0.805 162 L CB 0.897 42.818 42.059 -0.229 0.000 1.174 162 L HN 0.405 nan 8.230 nan 0.000 0.434 163 R N 2.054 122.489 120.500 -0.107 0.000 2.867 163 R HA 0.515 4.857 4.340 0.003 0.000 0.268 163 R C -0.757 175.526 176.300 -0.029 0.000 1.014 163 R CA -1.126 54.945 56.100 -0.048 0.000 0.946 163 R CB 2.098 32.379 30.300 -0.032 0.000 1.208 163 R HN 0.512 nan 8.270 nan 0.000 0.477 164 K N 1.216 121.613 120.400 -0.005 0.000 2.136 164 K HA 0.014 4.336 4.320 0.003 0.000 0.237 164 K C 1.447 178.057 176.600 0.017 0.000 1.048 164 K CA -0.044 56.251 56.287 0.012 0.000 0.880 164 K CB 0.538 33.046 32.500 0.014 0.000 1.105 164 K HN 0.548 nan 8.250 nan 0.000 0.507 165 K N 0.510 120.928 120.400 0.029 0.000 1.985 165 K HA -0.233 4.088 4.320 0.003 0.000 0.210 165 K C 1.670 178.286 176.600 0.027 0.000 1.047 165 K CA 1.906 58.213 56.287 0.033 0.000 0.932 165 K CB -0.280 32.244 32.500 0.040 0.000 0.716 165 K HN 0.589 nan 8.250 nan 0.000 0.439 166 D N 1.638 122.054 120.400 0.026 0.000 2.084 166 D HA -0.173 4.469 4.640 0.003 0.000 0.194 166 D C 1.557 177.873 176.300 0.026 0.000 0.990 166 D CA 1.303 55.318 54.000 0.025 0.000 0.826 166 D CB 0.003 40.818 40.800 0.024 0.000 0.971 166 D HN 0.254 nan 8.370 nan 0.000 0.453 167 K N -0.086 120.329 120.400 0.024 0.000 2.442 167 K HA -0.101 4.220 4.320 0.003 0.000 0.199 167 K C 1.944 178.565 176.600 0.034 0.000 1.044 167 K CA 0.260 56.564 56.287 0.028 0.000 0.941 167 K CB 0.376 32.890 32.500 0.022 0.000 0.759 167 K HN 0.319 nan 8.250 nan 0.000 0.472 168 I N 0.270 120.854 120.570 0.023 0.000 2.429 168 I HA -0.066 4.106 4.170 0.003 0.000 0.247 168 I C 2.301 178.428 176.117 0.017 0.000 1.099 168 I CA 0.869 62.178 61.300 0.014 0.000 1.422 168 I CB -1.119 36.880 38.000 -0.001 0.000 1.112 168 I HN 0.011 nan 8.210 nan 0.000 0.430 169 A N 0.601 123.433 122.820 0.020 0.000 2.066 169 A HA 0.076 4.398 4.320 0.003 0.000 0.218 169 A C 2.411 180.016 177.584 0.034 0.000 1.157 169 A CA 1.503 53.553 52.037 0.021 0.000 0.670 169 A CB -0.420 18.593 19.000 0.022 0.000 0.804 169 A HN 0.389 nan 8.150 nan 0.000 0.453 170 A N -1.681 121.165 122.820 0.044 0.000 1.878 170 A HA 0.411 4.733 4.320 0.003 0.000 0.213 170 A C 1.834 179.473 177.584 0.093 0.000 1.192 170 A CA 1.546 53.616 52.037 0.055 0.000 0.619 170 A CB -0.566 18.460 19.000 0.043 0.000 0.837 170 A HN 1.781 nan 8.150 nan 0.000 0.446 171 G N -0.999 107.876 108.800 0.126 0.000 2.145 171 G HA2 -0.144 3.818 3.960 0.003 0.000 0.145 171 G HA3 -0.144 3.818 3.960 0.003 0.000 0.145 171 G C 0.006 175.028 174.900 0.204 0.000 1.017 171 G CA 0.109 45.373 45.100 0.274 0.000 0.682 171 G HN 0.415 nan 8.290 nan 0.000 0.504 172 K N 1.843 122.307 120.400 0.106 0.000 2.449 172 K HA 0.279 4.601 4.320 0.003 0.000 0.237 172 K C 0.071 176.711 176.600 0.066 0.000 1.265 172 K CA 0.133 56.451 56.287 0.051 0.000 1.193 172 K CB 0.002 32.521 32.500 0.031 0.000 1.515 172 K HN 0.195 nan 8.250 nan 0.000 0.259 173 T N 2.328 116.945 114.554 0.105 0.000 2.727 173 T HA 0.157 4.509 4.350 0.003 0.000 0.298 173 T C 0.344 175.075 174.700 0.051 0.000 0.942 173 T CA -0.576 61.600 62.100 0.127 0.000 0.997 173 T CB 0.410 69.472 68.868 0.323 0.000 0.917 173 T HN 0.310 nan 8.240 nan 0.000 0.487 174 R N 1.794 122.320 120.500 0.042 0.000 2.698 174 R HA 0.295 4.637 4.340 0.003 0.000 0.266 174 R C 0.448 176.780 176.300 0.053 0.000 1.026 174 R CA -0.199 55.919 56.100 0.030 0.000 1.102 174 R CB 0.253 30.569 30.300 0.026 0.000 0.978 174 R HN 0.512 nan 8.270 nan 0.000 0.436 175 V N -0.002 119.941 119.914 0.049 0.000 3.019 175 V HA 0.655 4.777 4.120 0.003 0.000 0.317 175 V C -0.073 176.082 176.094 0.101 0.000 1.094 175 V CA -0.978 61.378 62.300 0.092 0.000 1.000 175 V CB 2.037 33.909 31.823 0.081 0.000 1.060 175 V HN 0.619 nan 8.190 nan 0.000 0.443 176 I N 1.399 122.066 120.570 0.161 0.000 2.466 176 I HA 0.391 4.563 4.170 0.003 0.000 0.279 176 I C -0.500 175.748 176.117 0.218 0.000 1.033 176 I CA -0.185 61.209 61.300 0.157 0.000 1.123 176 I CB 1.727 39.810 38.000 0.138 0.000 1.237 176 I HN 0.774 nan 8.210 nan 0.000 0.460 177 E N 5.463 125.744 120.200 0.134 0.000 1.856 177 E HA 0.310 4.662 4.350 0.003 0.000 0.263 177 E C 0.160 176.860 176.600 0.166 0.000 1.137 177 E CA -0.255 56.223 56.400 0.131 0.000 1.007 177 E CB 0.667 30.369 29.700 0.002 0.000 1.117 177 E HN 0.615 nan 8.360 nan 0.000 0.438 178 A N 2.582 125.547 122.820 0.241 0.000 2.396 178 A HA 0.270 4.592 4.320 0.003 0.000 0.279 178 A C 0.492 178.189 177.584 0.189 0.000 1.165 178 A CA -0.599 51.543 52.037 0.174 0.000 0.824 178 A CB 0.124 19.205 19.000 0.136 0.000 1.100 178 A HN 0.509 nan 8.150 nan 0.000 0.516 179 S N 2.692 118.469 115.700 0.130 0.000 2.603 179 S HA 0.416 4.888 4.470 0.003 0.000 0.268 179 S C 0.631 175.320 174.600 0.147 0.000 1.317 179 S CA -0.030 58.253 58.200 0.139 0.000 1.012 179 S CB 0.941 64.195 63.200 0.090 0.000 0.926 179 S HN 1.075 nan 8.310 nan 0.000 0.539 180 S N 0.412 116.223 115.700 0.186 0.000 2.558 180 S HA 0.018 4.490 4.470 0.003 0.000 0.291 180 S C 1.130 175.809 174.600 0.131 0.000 1.306 180 S CA -0.499 57.821 58.200 0.199 0.000 1.056 180 S CB -0.423 62.936 63.200 0.264 0.000 0.836 180 S HN 0.750 nan 8.310 nan 0.000 0.504 181 I N 4.083 124.683 120.570 0.050 0.000 2.423 181 I HA -0.227 3.945 4.170 0.003 0.000 0.254 181 I C 1.497 177.647 176.117 0.055 0.000 1.151 181 I CA 1.551 62.845 61.300 -0.011 0.000 1.421 181 I CB -0.270 37.632 38.000 -0.164 0.000 1.079 181 I HN 0.692 nan 8.210 nan 0.000 0.431 182 N N 1.299 120.070 118.700 0.117 0.000 2.043 182 N HA -0.218 4.524 4.740 0.003 0.000 0.193 182 N C 1.481 177.099 175.510 0.179 0.000 1.037 182 N CA 1.870 55.015 53.050 0.158 0.000 0.851 182 N CB -0.308 38.311 38.487 0.219 0.000 1.027 182 N HN 0.379 nan 8.380 nan 0.000 0.422 183 D N -0.379 120.152 120.400 0.219 0.000 2.144 183 D HA -0.070 4.572 4.640 0.003 0.000 0.200 183 D C 1.593 178.121 176.300 0.380 0.000 0.978 183 D CA 1.145 55.335 54.000 0.316 0.000 0.833 183 D CB -0.392 40.599 40.800 0.317 0.000 0.961 183 D HN 0.279 nan 8.370 nan 0.000 0.470 184 T N 1.746 116.440 114.554 0.234 0.000 2.720 184 T HA -0.127 4.225 4.350 0.003 0.000 0.268 184 T C 2.006 176.847 174.700 0.235 0.000 1.037 184 T CA 0.560 62.782 62.100 0.203 0.000 1.144 184 T CB 0.036 68.959 68.868 0.092 0.000 0.864 184 T HN 0.101 nan 8.240 nan 0.000 0.444 185 I N 0.802 121.474 120.570 0.169 0.000 2.315 185 I HA -0.021 4.151 4.170 0.003 0.000 0.248 185 I C 2.275 178.482 176.117 0.150 0.000 1.117 185 I CA 0.791 62.168 61.300 0.128 0.000 1.404 185 I CB -1.346 36.697 38.000 0.072 0.000 1.071 185 I HN 0.221 nan 8.210 nan 0.000 0.419 186 L N 0.596 121.925 121.223 0.177 0.000 2.017 186 L HA -0.151 4.191 4.340 0.003 0.000 0.208 186 L C 2.364 179.285 176.870 0.085 0.000 1.073 186 L CA 1.880 56.778 54.840 0.097 0.000 0.745 186 L CB -0.895 41.210 42.059 0.077 0.000 0.894 186 L HN -0.007 nan 8.230 nan 0.000 0.432 187 F N 0.056 120.118 119.950 0.188 0.000 2.146 187 F HA -0.123 4.405 4.527 0.003 0.000 0.298 187 F C 2.593 178.559 175.800 0.278 0.000 1.096 187 F CA 1.485 59.679 58.000 0.324 0.000 1.275 187 F CB -0.368 38.892 39.000 0.434 0.000 1.008 187 F HN 0.019 nan 8.300 nan 0.000 0.480 188 R N -0.479 120.273 120.500 0.420 0.000 2.148 188 R HA -0.105 4.237 4.340 0.003 0.000 0.227 188 R C 2.177 178.555 176.300 0.130 0.000 1.103 188 R CA 1.784 58.073 56.100 0.314 0.000 0.983 188 R CB -0.919 29.541 30.300 0.267 0.000 0.874 188 R HN 0.399 nan 8.270 nan 0.000 0.451 189 T N -1.831 112.766 114.554 0.070 0.000 2.937 189 T HA 0.010 4.362 4.350 0.003 0.000 0.260 189 T C 2.067 176.719 174.700 -0.081 0.000 1.051 189 T CA 0.692 62.792 62.100 -0.000 0.000 1.141 189 T CB -0.329 68.534 68.868 -0.009 0.000 0.879 189 T HN -0.069 nan 8.240 nan 0.000 0.459 190 V N 0.414 120.225 119.914 -0.172 0.000 2.283 190 V HA -0.027 4.095 4.120 0.003 0.000 0.243 190 V C 1.891 177.775 176.094 -0.349 0.000 1.039 190 V CA 1.318 63.394 62.300 -0.373 0.000 1.016 190 V CB -0.771 30.639 31.823 -0.688 0.000 0.650 190 V HN 0.577 nan 8.190 nan 0.000 0.449 191 Y N 0.565 120.798 120.300 -0.112 0.000 2.524 191 Y HA 0.397 4.949 4.550 0.003 0.000 0.266 191 Y C 2.143 177.725 175.900 -0.531 0.000 1.180 191 Y CA 0.202 58.118 58.100 -0.308 0.000 1.244 191 Y CB -0.541 37.460 38.460 -0.765 0.000 1.125 191 Y HN 0.195 nan 8.280 nan 0.000 0.524 192 G N 1.204 109.932 108.800 -0.121 0.000 2.529 192 G HA2 -0.348 3.614 3.960 0.003 0.000 0.219 192 G HA3 -0.348 3.614 3.960 0.003 0.000 0.219 192 G C 1.690 176.620 174.900 0.051 0.000 1.177 192 G CA 1.459 46.557 45.100 -0.002 0.000 0.773 192 G HN 0.347 nan 8.290 nan 0.000 0.573 193 N N 0.207 118.968 118.700 0.101 0.000 2.166 193 N HA -0.059 4.683 4.740 0.003 0.000 0.186 193 N C 2.229 177.824 175.510 0.142 0.000 1.019 193 N CA 1.101 54.238 53.050 0.145 0.000 0.856 193 N CB -0.188 38.408 38.487 0.181 0.000 0.993 193 N HN 0.391 nan 8.380 nan 0.000 0.426 194 L N 0.253 121.522 121.223 0.078 0.000 2.027 194 L HA -0.061 4.280 4.340 0.003 0.000 0.206 194 L C 2.119 178.972 176.870 -0.028 0.000 1.074 194 L CA 1.166 55.944 54.840 -0.103 0.000 0.745 194 L CB -0.381 41.327 42.059 -0.585 0.000 0.898 194 L HN 0.029 nan 8.230 nan 0.000 0.433 195 F N -0.802 119.031 119.950 -0.194 0.000 2.095 195 F HA -0.305 4.223 4.527 0.003 0.000 0.298 195 F C 2.950 178.550 175.800 -0.334 0.000 1.104 195 F CA 0.964 58.740 58.000 -0.374 0.000 1.232 195 F CB -0.537 38.280 39.000 -0.305 0.000 0.987 195 F HN 0.267 nan 8.300 nan 0.000 0.475 196 S N 0.643 116.401 115.700 0.096 0.000 2.354 196 S HA -0.292 4.180 4.470 0.003 0.000 0.219 196 S C 2.008 176.686 174.600 0.130 0.000 1.035 196 S CA 1.875 60.140 58.200 0.109 0.000 1.037 196 S CB -0.367 62.908 63.200 0.125 0.000 0.956 196 S HN 0.166 nan 8.310 nan 0.000 0.428 197 K N -0.282 120.208 120.400 0.150 0.000 2.286 197 K HA -0.024 4.298 4.320 0.003 0.000 0.203 197 K C 1.539 178.239 176.600 0.167 0.000 1.045 197 K CA 1.328 57.706 56.287 0.151 0.000 0.935 197 K CB -0.546 32.050 32.500 0.160 0.000 0.737 197 K HN 0.454 nan 8.250 nan 0.000 0.460 198 F N -0.275 119.654 119.950 -0.034 0.000 2.149 198 F HA 0.001 4.529 4.527 0.003 0.000 0.294 198 F C 1.964 177.780 175.800 0.027 0.000 1.095 198 F CA 1.443 59.418 58.000 -0.041 0.000 1.276 198 F CB -0.398 38.533 39.000 -0.115 0.000 1.023 198 F HN 0.204 nan 8.300 nan 0.000 0.480 199 H N -0.772 118.388 119.070 0.149 0.000 2.421 199 H HA -0.089 4.469 4.556 0.003 0.000 0.298 199 H C 1.930 177.264 175.328 0.009 0.000 1.087 199 H CA 1.056 57.126 56.048 0.037 0.000 1.330 199 H CB -0.099 29.681 29.762 0.029 0.000 1.388 199 H HN 0.189 nan 8.280 nan 0.000 0.526 200 L N 0.244 121.559 121.223 0.154 0.000 2.554 200 L HA 0.002 4.344 4.340 0.003 0.000 0.226 200 L C 0.361 177.260 176.870 0.048 0.000 1.137 200 L CA 0.391 55.282 54.840 0.085 0.000 0.863 200 L CB 0.190 42.298 42.059 0.082 0.000 0.985 200 L HN 0.297 nan 8.230 nan 0.000 0.451 201 N N -0.388 118.324 118.700 0.019 0.000 2.646 201 N HA 0.249 4.991 4.740 0.003 0.000 0.303 201 N C -2.538 172.950 175.510 -0.036 0.000 1.921 201 N CA -0.863 52.180 53.050 -0.013 0.000 0.872 201 N CB 0.985 39.439 38.487 -0.054 0.000 1.327 201 N HN -0.035 nan 8.380 nan 0.000 0.492 202 P HA 0.288 nan 4.420 nan 0.000 0.268 202 P C 0.614 178.074 177.300 0.266 0.000 1.205 202 P CA 0.481 63.588 63.100 0.012 0.000 0.771 202 P CB 1.051 32.605 31.700 -0.244 0.000 0.858 203 G N 0.070 109.063 108.800 0.322 0.000 2.332 203 G HA2 0.066 4.028 3.960 0.003 0.000 0.265 203 G HA3 0.066 4.028 3.960 0.003 0.000 0.265 203 G C 0.543 175.537 174.900 0.158 0.000 1.329 203 G CA -0.185 45.105 45.100 0.317 0.000 0.949 203 G HN 0.362 nan 8.290 nan 0.000 0.476 204 V N -1.191 118.778 119.914 0.091 0.000 2.446 204 V HA 0.085 4.207 4.120 0.003 0.000 0.244 204 V C 2.749 178.869 176.094 0.045 0.000 1.039 204 V CA 2.222 64.560 62.300 0.064 0.000 1.045 204 V CB -1.152 30.699 31.823 0.047 0.000 0.681 204 V HN 0.958 nan 8.190 nan 0.000 0.459 205 V N 2.505 122.431 119.914 0.021 0.000 2.277 205 V HA -0.299 3.823 4.120 0.003 0.000 0.253 205 V C 2.849 178.914 176.094 -0.048 0.000 1.067 205 V CA 3.086 65.380 62.300 -0.009 0.000 1.047 205 V CB -1.462 30.346 31.823 -0.025 0.000 0.649 205 V HN 0.862 nan 8.190 nan 0.000 0.447 206 T N -3.004 111.477 114.554 -0.122 0.000 3.086 206 T HA 0.321 4.673 4.350 0.003 0.000 0.250 206 T C 1.475 176.175 174.700 0.001 0.000 1.074 206 T CA 0.682 62.622 62.100 -0.267 0.000 0.988 206 T CB 0.451 68.806 68.868 -0.854 0.000 0.988 206 T HN 1.048 nan 8.240 nan 0.000 0.530 207 G N 0.704 109.548 108.800 0.074 0.000 2.321 207 G HA2 -0.266 3.696 3.960 0.003 0.000 0.287 207 G HA3 -0.266 3.696 3.960 0.003 0.000 0.287 207 G C 0.213 175.199 174.900 0.144 0.000 1.018 207 G CA 0.229 45.405 45.100 0.127 0.000 0.855 207 G HN 0.875 nan 8.290 nan 0.000 0.507 208 C N -1.455 117.905 119.300 0.100 0.000 2.779 208 C HA 0.873 5.335 4.460 0.003 0.000 0.314 208 C C 1.110 176.186 174.990 0.144 0.000 1.231 208 C CA 0.329 59.425 59.018 0.130 0.000 1.652 208 C CB 1.714 29.530 27.740 0.128 0.000 2.198 208 C HN 1.240 nan 8.230 nan 0.000 0.483 209 A N 2.311 125.220 122.820 0.149 0.000 2.551 209 A HA 0.400 4.722 4.320 0.003 0.000 0.252 209 A C 0.151 177.719 177.584 -0.028 0.000 1.199 209 A CA 0.180 52.284 52.037 0.113 0.000 0.972 209 A CB -0.140 19.176 19.000 0.526 0.000 1.153 209 A HN 0.770 nan 8.150 nan 0.000 0.559 210 V N 0.883 120.630 119.914 -0.279 0.000 2.599 210 V HA 0.400 4.522 4.120 0.003 0.000 0.300 210 V C 1.578 177.615 176.094 -0.096 0.000 1.034 210 V CA 1.484 63.507 62.300 -0.462 0.000 1.115 210 V CB 0.228 31.756 31.823 -0.492 0.000 0.934 210 V HN 1.267 nan 8.190 nan 0.000 0.485 211 G N 2.914 111.632 108.800 -0.137 0.000 2.137 211 G HA2 -0.232 3.730 3.960 0.003 0.000 0.237 211 G HA3 -0.232 3.730 3.960 0.003 0.000 0.237 211 G C 0.256 175.061 174.900 -0.158 0.000 1.002 211 G CA -0.012 44.954 45.100 -0.224 0.000 0.702 211 G HN 1.343 nan 8.290 nan 0.000 0.515 212 C N -0.926 118.271 119.300 -0.171 0.000 2.328 212 C HA 0.852 5.314 4.460 0.003 0.000 0.378 212 C C 0.179 175.077 174.990 -0.154 0.000 1.249 212 C CA -0.640 58.210 59.018 -0.280 0.000 2.204 212 C CB 1.990 29.302 27.740 -0.714 0.000 2.218 212 C HN 0.500 nan 8.230 nan 0.000 0.564 213 D N 0.942 121.284 120.400 -0.097 0.000 2.446 213 D HA 0.428 5.070 4.640 0.003 0.000 0.251 213 D C -1.732 174.563 176.300 -0.008 0.000 1.137 213 D CA -1.969 51.988 54.000 -0.071 0.000 0.890 213 D CB 1.301 42.057 40.800 -0.073 0.000 1.071 213 D HN 0.282 nan 8.370 nan 0.000 0.528 214 P HA -0.197 nan 4.420 nan 0.000 0.218 214 P C 0.762 177.913 177.300 -0.248 0.000 1.150 214 P CA 1.154 64.041 63.100 -0.355 0.000 0.841 214 P CB 0.270 31.487 31.700 -0.804 0.000 0.784 215 E N -1.504 118.629 120.200 -0.112 0.000 2.333 215 E HA -0.117 4.235 4.350 0.003 0.000 0.198 215 E C 1.433 178.189 176.600 0.259 0.000 1.007 215 E CA 1.695 58.189 56.400 0.156 0.000 0.845 215 E CB -0.307 29.561 29.700 0.279 0.000 0.766 215 E HN 0.473 nan 8.360 nan 0.000 0.507 216 T N -3.226 111.399 114.554 0.118 0.000 2.966 216 T HA 0.040 4.392 4.350 0.003 0.000 0.254 216 T C 1.420 176.335 174.700 0.359 0.000 0.961 216 T CA -0.457 61.694 62.100 0.086 0.000 0.915 216 T CB -0.326 68.394 68.868 -0.245 0.000 1.186 216 T HN -0.014 nan 8.240 nan 0.000 0.505 217 F N 1.246 121.342 119.950 0.244 0.000 2.084 217 F HA 0.250 4.779 4.527 0.003 0.000 0.296 217 F C 2.116 178.207 175.800 0.485 0.000 1.111 217 F CA 0.654 58.869 58.000 0.358 0.000 1.224 217 F CB -0.521 38.742 39.000 0.439 0.000 0.991 217 F HN 0.188 nan 8.300 nan 0.000 0.471 218 W N 0.177 121.567 121.300 0.150 0.000 2.305 218 W HA -0.239 4.423 4.660 0.003 0.000 0.308 218 W C 1.609 178.159 176.519 0.051 0.000 1.226 218 W CA 1.158 58.495 57.345 -0.014 0.000 1.253 218 W CB -0.694 28.618 29.460 -0.246 0.000 1.146 218 W HN -0.076 nan 8.180 nan 0.000 0.507 219 S N 0.229 116.163 115.700 0.390 0.000 3.033 219 S HA 0.037 4.509 4.470 0.003 0.000 0.258 219 S C 0.832 175.545 174.600 0.187 0.000 1.207 219 S CA 0.578 58.950 58.200 0.287 0.000 1.248 219 S CB -0.142 63.272 63.200 0.356 0.000 0.932 219 S HN 0.295 nan 8.310 nan 0.000 0.472 220 K N -0.219 120.224 120.400 0.072 0.000 2.504 220 K HA 0.281 4.603 4.320 0.003 0.000 0.189 220 K C 1.007 177.513 176.600 -0.156 0.000 1.803 220 K CA 0.053 56.328 56.287 -0.020 0.000 1.040 220 K CB 0.107 32.603 32.500 -0.007 0.000 1.587 220 K HN 0.233 nan 8.250 nan 0.000 0.584 221 I N 2.260 122.697 120.570 -0.222 0.000 2.142 221 I HA -0.141 4.031 4.170 0.003 0.000 0.240 221 I C -1.110 174.949 176.117 -0.097 0.000 1.078 221 I CA 1.171 62.315 61.300 -0.260 0.000 1.343 221 I CB -0.671 37.175 38.000 -0.258 0.000 1.046 221 I HN 0.097 nan 8.210 nan 0.000 0.405 222 P HA -0.137 nan 4.420 nan 0.000 0.216 222 P C 0.704 178.026 177.300 0.037 0.000 1.153 222 P CA 1.212 64.370 63.100 0.097 0.000 0.858 222 P CB -0.019 31.741 31.700 0.100 0.000 0.789 226 D N -0.264 120.098 120.400 -0.063 0.000 2.389 226 D HA 0.586 5.228 4.640 0.003 0.000 0.247 226 D C 0.851 177.073 176.300 -0.131 0.000 1.128 226 D CA 0.605 54.552 54.000 -0.088 0.000 0.884 226 D CB 1.966 42.723 40.800 -0.072 0.000 1.194 226 D HN 0.332 nan 8.370 nan 0.000 0.441 227 G N 0.951 109.649 108.800 -0.171 0.000 2.687 227 G HA2 0.071 4.033 3.960 0.003 0.000 0.106 227 G HA3 0.071 4.033 3.960 0.003 0.000 0.106 227 G C -0.202 174.556 174.900 -0.237 0.000 1.082 227 G CA 0.187 45.144 45.100 -0.238 0.000 1.394 227 G HN 0.558 nan 8.290 nan 0.000 0.627 228 D N -1.324 118.945 120.400 -0.218 0.000 2.153 228 D HA 0.219 4.860 4.640 0.003 0.000 0.388 228 D C -0.515 175.680 176.300 -0.176 0.000 1.014 228 D CA 1.003 54.896 54.000 -0.179 0.000 0.906 228 D CB 1.345 42.049 40.800 -0.160 0.000 1.552 228 D HN 0.673 nan 8.370 nan 0.000 0.522 229 C N 1.625 120.803 119.300 -0.203 0.000 3.181 229 C HA 0.599 5.061 4.460 0.003 0.000 0.362 229 C C -1.169 173.636 174.990 -0.307 0.000 1.125 229 C CA -0.752 58.121 59.018 -0.242 0.000 1.265 229 C CB 0.334 27.976 27.740 -0.163 0.000 1.632 229 C HN 0.051 nan 8.230 nan 0.000 0.525 233 F N -2.521 117.396 119.950 -0.056 0.000 3.569 233 F HA 0.743 5.272 4.527 0.003 0.000 0.328 233 F C -1.407 174.330 175.800 -0.104 0.000 1.077 233 F CA -0.712 57.215 58.000 -0.122 0.000 0.832 233 F CB -0.422 38.516 39.000 -0.103 0.000 1.588 233 F HN 0.524 nan 8.300 nan 0.000 0.482 234 D N -1.498 119.075 120.400 0.288 0.000 2.650 234 D HA 0.612 5.254 4.640 0.003 0.000 0.255 234 D C -1.873 174.521 176.300 0.157 0.000 1.135 234 D CA -0.252 53.859 54.000 0.185 0.000 1.099 234 D CB 1.361 42.218 40.800 0.094 0.000 1.273 234 D HN 0.596 nan 8.370 nan 0.000 0.628 235 Y N -0.546 119.890 120.300 0.226 0.000 2.313 235 Y HA 0.252 4.804 4.550 0.003 0.000 0.320 235 Y C -0.652 175.350 175.900 0.170 0.000 1.171 235 Y CA -0.773 57.467 58.100 0.234 0.000 1.093 235 Y CB 2.133 40.776 38.460 0.306 0.000 1.224 235 Y HN 0.029 nan 8.280 nan 0.000 0.421 236 T N 3.913 118.646 114.554 0.298 0.000 2.723 236 T HA 0.105 4.457 4.350 0.003 0.000 0.297 236 T C 0.040 174.855 174.700 0.192 0.000 0.925 236 T CA -0.183 62.035 62.100 0.196 0.000 1.030 236 T CB -0.185 68.765 68.868 0.138 0.000 0.905 236 T HN 0.665 nan 8.240 nan 0.000 0.502 237 N N 2.294 121.089 118.700 0.158 0.000 2.641 237 N HA -0.242 4.500 4.740 0.003 0.000 0.267 237 N C 0.165 175.760 175.510 0.142 0.000 1.087 237 N CA 0.339 53.457 53.050 0.113 0.000 0.731 237 N CB -1.502 37.019 38.487 0.056 0.000 0.886 237 N HN 0.776 nan 8.380 nan 0.000 0.547 238 Y N 1.120 121.445 120.300 0.041 0.000 2.224 238 Y HA -0.116 4.436 4.550 0.003 0.000 0.289 238 Y C 1.624 177.503 175.900 -0.036 0.000 1.146 238 Y CA 2.027 60.098 58.100 -0.048 0.000 1.182 238 Y CB 0.054 38.410 38.460 -0.174 0.000 0.983 238 Y HN 0.444 nan 8.280 nan 0.000 0.524 239 D N -0.575 119.870 120.400 0.075 0.000 2.265 239 D HA -0.140 4.502 4.640 0.003 0.000 0.208 239 D C 2.011 178.296 176.300 -0.025 0.000 0.977 239 D CA 1.455 55.468 54.000 0.023 0.000 0.871 239 D CB -0.272 40.556 40.800 0.047 0.000 0.925 239 D HN 0.589 nan 8.370 nan 0.000 0.485 240 G N -0.193 108.586 108.800 -0.035 0.000 2.720 240 G HA2 -0.069 3.893 3.960 0.003 0.000 0.204 240 G HA3 -0.069 3.893 3.960 0.003 0.000 0.204 240 G C 1.690 176.605 174.900 0.025 0.000 1.113 240 G CA 0.010 45.118 45.100 0.014 0.000 0.805 240 G HN 0.127 nan 8.290 nan 0.000 0.536 241 S N 0.910 116.605 115.700 -0.008 0.000 2.420 241 S HA -0.025 4.447 4.470 0.003 0.000 0.237 241 S C 1.027 175.665 174.600 0.063 0.000 1.023 241 S CA 0.342 58.570 58.200 0.046 0.000 0.991 241 S CB -0.153 63.082 63.200 0.058 0.000 0.792 241 S HN 0.147 nan 8.310 nan 0.000 0.488 242 I N 3.104 123.623 120.570 -0.086 0.000 2.578 242 I HA 0.024 4.196 4.170 0.003 0.000 0.286 242 I C 0.715 177.033 176.117 0.336 0.000 1.126 242 I CA 0.222 61.549 61.300 0.046 0.000 1.380 242 I CB -0.716 37.206 38.000 -0.129 0.000 1.408 242 I HN 0.277 nan 8.210 nan 0.000 0.532 243 H N 9.504 128.870 119.070 0.493 0.000 2.525 243 H HA 0.215 4.773 4.556 0.003 0.000 0.339 243 H C -1.793 173.727 175.328 0.320 0.000 1.109 243 H CA -1.778 54.459 56.048 0.316 0.000 1.352 243 H CB 1.961 31.840 29.762 0.195 0.000 1.461 243 H HN 0.236 nan 8.280 nan 0.000 0.533 244 P HA -0.206 nan 4.420 nan 0.000 0.218 244 P C 1.688 179.168 177.300 0.299 0.000 1.150 244 P CA 2.105 65.272 63.100 0.111 0.000 0.841 244 P CB -0.107 31.483 31.700 -0.182 0.000 0.784 245 I N -4.984 115.819 120.570 0.388 0.000 2.335 245 I HA -0.206 3.966 4.170 0.003 0.000 0.251 245 I C 1.908 178.016 176.117 -0.014 0.000 1.129 245 I CA 1.539 62.871 61.300 0.053 0.000 1.402 245 I CB -1.342 36.504 38.000 -0.257 0.000 1.069 245 I HN -0.041 nan 8.210 nan 0.000 0.424 246 W N 0.664 122.071 121.300 0.179 0.000 2.363 246 W HA -0.046 4.616 4.660 0.003 0.000 0.296 246 W C 2.215 178.724 176.519 -0.018 0.000 1.212 246 W CA 0.300 57.659 57.345 0.024 0.000 1.260 246 W CB -0.568 28.856 29.460 -0.060 0.000 1.131 246 W HN 0.030 nan 8.180 nan 0.000 0.530 247 F N 0.854 120.925 119.950 0.202 0.000 2.216 247 F HA -0.155 4.373 4.527 0.003 0.000 0.300 247 F C 2.195 178.030 175.800 0.058 0.000 1.085 247 F CA 1.404 59.458 58.000 0.090 0.000 1.326 247 F CB -0.587 38.441 39.000 0.046 0.000 1.027 247 F HN -0.201 nan 8.300 nan 0.000 0.497 248 K N -0.084 120.452 120.400 0.227 0.000 2.057 248 K HA -0.091 4.231 4.320 0.003 0.000 0.206 248 K C 2.368 179.031 176.600 0.105 0.000 1.050 248 K CA 1.161 57.526 56.287 0.130 0.000 0.935 248 K CB -0.492 32.057 32.500 0.082 0.000 0.715 248 K HN 0.220 nan 8.250 nan 0.000 0.439 249 A N 1.576 124.464 122.820 0.115 0.000 1.933 249 A HA -0.155 4.167 4.320 0.003 0.000 0.218 249 A C 2.089 179.746 177.584 0.122 0.000 1.175 249 A CA 1.086 53.199 52.037 0.126 0.000 0.628 249 A CB -0.486 18.627 19.000 0.188 0.000 0.814 249 A HN 0.213 nan 8.150 nan 0.000 0.444 250 L N 0.227 121.505 121.223 0.092 0.000 1.994 250 L HA 0.066 4.408 4.340 0.003 0.000 0.208 250 L C 1.706 178.592 176.870 0.025 0.000 1.071 250 L CA 1.661 56.515 54.840 0.024 0.000 0.745 250 L CB -1.449 40.541 42.059 -0.116 0.000 0.892 250 L HN 0.330 nan 8.230 nan 0.000 0.431 254 L N 1.283 122.547 121.223 0.069 0.000 2.012 254 L HA -0.206 4.135 4.340 0.003 0.000 0.210 254 L C 2.364 179.350 176.870 0.193 0.000 1.073 254 L CA 2.481 57.386 54.840 0.109 0.000 0.748 254 L CB -0.563 41.569 42.059 0.122 0.000 0.891 254 L HN 0.565 nan 8.230 nan 0.000 0.431 255 D N 0.422 120.908 120.400 0.144 0.000 2.123 255 D HA -0.215 4.427 4.640 0.003 0.000 0.196 255 D C 1.567 177.933 176.300 0.111 0.000 0.992 255 D CA 1.245 55.319 54.000 0.122 0.000 0.833 255 D CB -0.059 40.792 40.800 0.086 0.000 0.954 255 D HN 0.343 nan 8.370 nan 0.000 0.455 256 N N 0.122 118.883 118.700 0.101 0.000 2.573 256 N HA -0.066 4.676 4.740 0.003 0.000 0.187 256 N C 1.235 176.806 175.510 0.101 0.000 1.107 256 N CA 0.282 53.384 53.050 0.087 0.000 0.918 256 N CB 0.256 38.790 38.487 0.078 0.000 0.966 256 N HN 0.409 nan 8.380 nan 0.000 0.448 257 L N -0.304 121.011 121.223 0.153 0.000 2.906 257 L HA 0.177 4.519 4.340 0.003 0.000 0.255 257 L C 0.102 177.138 176.870 0.278 0.000 1.166 257 L CA -0.051 54.920 54.840 0.218 0.000 0.977 257 L CB 0.226 42.432 42.059 0.246 0.000 1.313 257 L HN -0.149 nan 8.230 nan 0.000 0.549 258 S N -0.630 115.173 115.700 0.173 0.000 3.593 258 S HA -0.161 4.311 4.470 0.003 0.000 0.301 258 S C 0.134 174.710 174.600 -0.041 0.000 1.209 258 S CA 0.640 58.868 58.200 0.046 0.000 0.878 258 S CB -1.685 61.493 63.200 -0.037 0.000 1.000 258 S HN 0.257 nan 8.310 nan 0.000 0.578 259 F N 1.558 121.523 119.950 0.024 0.000 2.450 259 F HA 0.595 5.124 4.527 0.003 0.000 0.361 259 F C 0.897 176.705 175.800 0.014 0.000 1.092 259 F CA -0.997 57.017 58.000 0.023 0.000 1.105 259 F CB 0.420 39.495 39.000 0.125 0.000 1.458 259 F HN 0.113 nan 8.300 nan 0.000 0.496 260 N N 1.136 119.967 118.700 0.218 0.000 2.462 260 N HA 0.317 5.059 4.740 0.003 0.000 0.242 260 N C -2.492 173.140 175.510 0.203 0.000 1.010 260 N CA -1.919 51.190 53.050 0.098 0.000 0.939 260 N CB 1.030 39.472 38.487 -0.075 0.000 1.127 260 N HN 0.038 nan 8.380 nan 0.000 0.509 261 P HA 0.137 nan 4.420 nan 0.000 0.253 261 P C 0.167 177.520 177.300 0.088 0.000 1.260 261 P CA 0.458 63.628 63.100 0.116 0.000 0.800 261 P CB 0.596 32.350 31.700 0.091 0.000 1.162 262 T N -1.307 113.293 114.554 0.076 0.000 3.046 262 T HA 0.119 4.471 4.350 0.003 0.000 0.242 262 T C 1.620 176.355 174.700 0.058 0.000 1.018 262 T CA 0.213 62.343 62.100 0.050 0.000 1.131 262 T CB -0.580 68.299 68.868 0.018 0.000 0.904 262 T HN 0.038 nan 8.240 nan 0.000 0.459 263 L N 1.921 123.179 121.223 0.058 0.000 2.043 263 L HA -0.105 4.237 4.340 0.003 0.000 0.212 263 L C 2.521 179.500 176.870 0.182 0.000 1.075 263 L CA 1.546 56.403 54.840 0.027 0.000 0.752 263 L CB -0.559 41.417 42.059 -0.138 0.000 0.891 263 L HN 0.409 nan 8.230 nan 0.000 0.432 264 I N -2.857 117.823 120.570 0.184 0.000 2.423 264 I HA -0.297 3.875 4.170 0.003 0.000 0.254 264 I C 1.671 177.911 176.117 0.204 0.000 1.151 264 I CA 1.763 63.162 61.300 0.164 0.000 1.421 264 I CB -0.756 37.168 38.000 -0.127 0.000 1.079 264 I HN 0.314 nan 8.210 nan 0.000 0.431 265 N N 1.362 120.132 118.700 0.117 0.000 2.443 265 N HA -0.106 4.636 4.740 0.003 0.000 0.184 265 N C 1.664 177.155 175.510 -0.033 0.000 1.037 265 N CA 0.578 53.624 53.050 -0.006 0.000 0.896 265 N CB -0.147 38.336 38.487 -0.007 0.000 0.959 265 N HN 0.480 nan 8.380 nan 0.000 0.442 266 R N 0.324 120.883 120.500 0.098 0.000 2.280 266 R HA 0.044 4.386 4.340 0.003 0.000 0.207 266 R C 1.560 177.898 176.300 0.064 0.000 1.043 266 R CA 0.488 56.650 56.100 0.104 0.000 1.006 266 R CB 0.025 30.472 30.300 0.245 0.000 0.885 266 R HN 0.313 nan 8.270 nan 0.000 0.467 267 L N -1.097 120.170 121.223 0.072 0.000 2.221 267 L HA -0.057 4.285 4.340 0.003 0.000 0.202 267 L C 2.527 179.308 176.870 -0.149 0.000 1.074 267 L CA 0.342 55.225 54.840 0.073 0.000 0.795 267 L CB -0.358 41.875 42.059 0.289 0.000 0.960 267 L HN 0.240 nan 8.230 nan 0.000 0.458 268 C N 0.585 119.531 119.300 -0.590 0.000 2.466 268 C HA -0.017 4.445 4.460 0.003 0.000 0.278 268 C C 1.497 176.222 174.990 -0.441 0.000 1.288 268 C CA 0.429 58.846 59.018 -1.001 0.000 1.722 268 C CB -0.774 25.985 27.740 -1.635 0.000 2.017 268 C HN 0.426 nan 8.230 nan 0.000 0.488 269 N N 1.757 120.274 118.700 -0.305 0.000 3.301 269 N HA 0.186 4.928 4.740 0.003 0.000 0.289 269 N C -0.155 175.238 175.510 -0.195 0.000 1.343 269 N CA 0.064 52.988 53.050 -0.211 0.000 1.136 269 N CB 0.794 39.187 38.487 -0.156 0.000 1.402 269 N HN 0.454 nan 8.380 nan 0.000 0.516 270 S N 1.244 116.802 115.700 -0.237 0.000 2.589 270 S HA 0.041 4.513 4.470 0.003 0.000 0.256 270 S C 0.731 175.043 174.600 -0.480 0.000 1.383 270 S CA 0.163 58.142 58.200 -0.368 0.000 0.983 270 S CB 0.404 63.310 63.200 -0.491 0.000 0.908 270 S HN 0.504 nan 8.310 nan 0.000 0.572 271 K N 0.770 120.759 120.400 -0.686 0.000 2.865 271 K HA 0.306 4.628 4.320 0.003 0.000 0.259 271 K C -1.512 174.748 176.600 -0.568 0.000 1.236 271 K CA -0.652 55.321 56.287 -0.523 0.000 1.024 271 K CB 0.260 32.672 32.500 -0.147 0.000 1.344 271 K HN 0.499 nan 8.250 nan 0.000 0.558 272 H N 1.785 120.472 119.070 -0.638 0.000 2.517 272 H HA 0.524 5.082 4.556 0.003 0.000 0.346 272 H C -0.104 174.811 175.328 -0.688 0.000 1.222 272 H CA -1.019 54.626 56.048 -0.672 0.000 1.314 272 H CB 1.625 30.875 29.762 -0.854 0.000 1.609 272 H HN 0.428 nan 8.280 nan 0.000 0.571 273 I N 2.185 122.672 120.570 -0.138 0.000 2.595 273 I HA -0.056 4.116 4.170 0.003 0.000 0.276 273 I C 0.234 176.472 176.117 0.201 0.000 1.109 273 I CA -0.306 61.023 61.300 0.049 0.000 1.084 273 I CB 0.791 38.837 38.000 0.075 0.000 1.206 273 I HN 0.302 nan 8.210 nan 0.000 0.486 274 F N 6.702 126.787 119.950 0.224 0.000 1.980 274 F HA -0.189 4.339 4.527 0.003 0.000 0.298 274 F C 2.073 177.942 175.800 0.114 0.000 1.255 274 F CA 2.105 60.263 58.000 0.263 0.000 1.179 274 F CB 0.193 39.491 39.000 0.498 0.000 0.957 274 F HN 0.410 nan 8.300 nan 0.000 0.507 275 K N -2.486 117.837 120.400 -0.129 0.000 2.424 275 K HA 0.286 4.607 4.320 0.003 0.000 0.198 275 K C 0.927 177.501 176.600 -0.044 0.000 1.190 275 K CA 0.835 56.954 56.287 -0.280 0.000 0.935 275 K CB 0.708 32.896 32.500 -0.520 0.000 1.087 275 K HN 0.224 nan 8.250 nan 0.000 0.524 276 S N 0.354 116.095 115.700 0.069 0.000 2.883 276 S HA 0.111 4.583 4.470 0.003 0.000 0.227 276 S C -1.206 173.485 174.600 0.153 0.000 0.779 276 S CA -0.435 57.815 58.200 0.082 0.000 1.232 276 S CB 0.693 63.907 63.200 0.023 0.000 1.314 276 S HN 0.222 nan 8.310 nan 0.000 0.554 277 T N 2.179 116.890 114.554 0.262 0.000 3.009 277 T HA 0.316 4.668 4.350 0.003 0.000 0.346 277 T C -0.984 173.967 174.700 0.418 0.000 1.092 277 T CA -0.275 62.033 62.100 0.347 0.000 1.080 277 T CB 0.377 69.461 68.868 0.360 0.000 1.037 277 T HN 0.386 nan 8.240 nan 0.000 0.487 278 Y N 4.622 125.047 120.300 0.209 0.000 2.457 278 Y HA 0.484 5.036 4.550 0.003 0.000 0.341 278 Y C -0.500 175.507 175.900 0.178 0.000 1.240 278 Y CA -0.309 57.848 58.100 0.094 0.000 1.437 278 Y CB 0.409 38.869 38.460 0.001 0.000 1.328 278 Y HN 0.703 nan 8.280 nan 0.000 0.588 279 Y N 0.611 120.264 120.300 -1.078 0.000 2.620 279 Y HA 0.505 5.057 4.550 0.003 0.000 0.331 279 Y C -1.878 173.488 175.900 -0.890 0.000 1.173 279 Y CA -1.513 56.097 58.100 -0.816 0.000 1.076 279 Y CB 0.709 38.907 38.460 -0.437 0.000 1.336 279 Y HN 0.588 nan 8.280 nan 0.000 0.459 280 E N 1.932 121.851 120.200 -0.468 0.000 2.195 280 E HA 0.677 5.028 4.350 0.003 0.000 0.271 280 E C -1.424 175.017 176.600 -0.265 0.000 0.923 280 E CA -1.354 54.798 56.400 -0.413 0.000 0.790 280 E CB 3.142 32.679 29.700 -0.272 0.000 1.155 280 E HN 0.492 nan 8.360 nan 0.000 0.402 281 V N 2.200 121.934 119.914 -0.299 0.000 2.513 281 V HA 0.241 4.363 4.120 0.003 0.000 0.299 281 V C -0.493 175.485 176.094 -0.192 0.000 1.035 281 V CA -0.516 61.647 62.300 -0.228 0.000 0.889 281 V CB 1.784 33.533 31.823 -0.122 0.000 0.988 281 V HN 0.686 nan 8.190 nan 0.000 0.440 282 E N 2.971 123.073 120.200 -0.164 0.000 2.207 282 E HA 0.600 4.952 4.350 0.003 0.000 0.250 282 E C -0.197 176.316 176.600 -0.144 0.000 0.890 282 E CA 0.181 56.483 56.400 -0.163 0.000 0.749 282 E CB 1.130 30.742 29.700 -0.147 0.000 1.193 282 E HN 1.095 nan 8.360 nan 0.000 0.423 283 G N 2.239 110.938 108.800 -0.168 0.000 2.576 283 G HA2 0.366 4.327 3.960 0.003 0.000 0.686 283 G HA3 0.366 4.327 3.960 0.003 0.000 0.686 283 G C 0.170 175.084 174.900 0.023 0.000 1.242 283 G CA -0.482 44.551 45.100 -0.111 0.000 0.819 283 G HN 1.160 nan 8.290 nan 0.000 0.655 284 G N -1.676 107.210 108.800 0.144 0.000 2.781 284 G HA2 0.328 4.290 3.960 0.003 0.000 0.683 284 G HA3 0.328 4.290 3.960 0.003 0.000 0.683 284 G C -0.296 174.768 174.900 0.274 0.000 1.390 284 G CA 0.216 45.427 45.100 0.184 0.000 0.850 284 G HN 1.948 nan 8.290 nan 0.000 0.557 285 V N 2.269 122.316 119.914 0.222 0.000 2.581 285 V HA 0.587 4.709 4.120 0.003 0.000 0.303 285 V C -1.660 174.559 176.094 0.210 0.000 1.041 285 V CA -1.231 61.232 62.300 0.272 0.000 0.907 285 V CB 2.062 34.020 31.823 0.226 0.000 0.994 285 V HN 0.730 nan 8.190 nan 0.000 0.442 286 P HA 0.170 nan 4.420 nan 0.000 0.269 286 P C -0.653 176.719 177.300 0.121 0.000 1.209 286 P CA 0.151 63.360 63.100 0.182 0.000 0.776 286 P CB 0.432 32.255 31.700 0.204 0.000 0.876 287 S N 1.286 117.031 115.700 0.075 0.000 2.554 287 S HA 0.469 4.941 4.470 0.003 0.000 0.278 287 S C 1.415 176.049 174.600 0.057 0.000 1.242 287 S CA 0.379 58.616 58.200 0.061 0.000 1.051 287 S CB 0.804 64.025 63.200 0.036 0.000 0.986 287 S HN 0.877 nan 8.310 nan 0.000 0.502 288 G N 1.032 109.861 108.800 0.049 0.000 2.270 288 G HA2 -0.336 3.626 3.960 0.003 0.000 0.268 288 G HA3 -0.336 3.626 3.960 0.003 0.000 0.268 288 G C 0.595 175.513 174.900 0.030 0.000 0.982 288 G CA 0.304 45.427 45.100 0.038 0.000 0.628 288 G HN 0.941 nan 8.290 nan 0.000 0.544 289 C N 2.684 122.008 119.300 0.041 0.000 2.590 289 C HA 0.525 4.987 4.460 0.003 0.000 0.411 289 C C 1.437 176.413 174.990 -0.023 0.000 1.420 289 C CA 0.334 59.367 59.018 0.024 0.000 1.643 289 C CB -0.943 26.822 27.740 0.040 0.000 2.528 289 C HN 0.594 nan 8.230 nan 0.000 0.606 290 S N 3.846 119.520 115.700 -0.043 0.000 2.564 290 S HA 0.492 4.964 4.470 0.003 0.000 0.278 290 S C 1.106 175.620 174.600 -0.143 0.000 1.333 290 S CA 0.641 58.791 58.200 -0.084 0.000 1.048 290 S CB 1.072 64.232 63.200 -0.066 0.000 0.900 290 S HN 1.914 nan 8.310 nan 0.000 0.505 291 G N 1.425 110.082 108.800 -0.239 0.000 2.143 291 G HA2 -0.283 3.678 3.960 0.003 0.000 0.249 291 G HA3 -0.283 3.678 3.960 0.003 0.000 0.249 291 G C 0.621 175.236 174.900 -0.476 0.000 0.981 291 G CA 0.658 45.497 45.100 -0.434 0.000 0.665 291 G HN 0.952 nan 8.290 nan 0.000 0.528 292 T N -3.514 110.872 114.554 -0.281 0.000 3.001 292 T HA 0.372 4.724 4.350 0.003 0.000 0.251 292 T C 2.198 176.794 174.700 -0.172 0.000 1.040 292 T CA 1.449 63.462 62.100 -0.145 0.000 0.985 292 T CB 0.167 69.046 68.868 0.019 0.000 1.011 292 T HN 0.222 nan 8.240 nan 0.000 0.509 293 S N 2.108 117.665 115.700 -0.239 0.000 2.359 293 S HA -0.029 4.443 4.470 0.003 0.000 0.224 293 S C 1.898 176.331 174.600 -0.279 0.000 1.035 293 S CA 1.186 59.257 58.200 -0.214 0.000 1.018 293 S CB -0.368 62.688 63.200 -0.241 0.000 0.876 293 S HN 0.389 nan 8.310 nan 0.000 0.448 294 I N 0.884 121.192 120.570 -0.437 0.000 2.179 294 I HA -0.125 4.047 4.170 0.003 0.000 0.242 294 I C 2.029 177.992 176.117 -0.256 0.000 1.088 294 I CA 1.372 62.418 61.300 -0.423 0.000 1.357 294 I CB -1.560 36.026 38.000 -0.691 0.000 1.051 294 I HN 0.295 nan 8.210 nan 0.000 0.409 295 F N 1.398 121.245 119.950 -0.172 0.000 2.075 295 F HA -0.229 4.300 4.527 0.003 0.000 0.297 295 F C 2.445 178.178 175.800 -0.111 0.000 1.113 295 F CA 1.263 59.177 58.000 -0.144 0.000 1.218 295 F CB -0.653 38.277 39.000 -0.118 0.000 0.984 295 F HN 0.213 nan 8.300 nan 0.000 0.472 296 N N -0.267 118.496 118.700 0.104 0.000 2.205 296 N HA -0.117 4.625 4.740 0.003 0.000 0.186 296 N C 0.876 176.405 175.510 0.033 0.000 1.015 296 N CA 0.427 53.522 53.050 0.075 0.000 0.862 296 N CB -0.135 38.406 38.487 0.090 0.000 0.986 296 N HN 0.111 nan 8.380 nan 0.000 0.429 300 N N 2.238 120.842 118.700 -0.160 0.000 2.149 300 N HA -0.121 4.621 4.740 0.003 0.000 0.188 300 N C 1.289 176.674 175.510 -0.208 0.000 1.019 300 N CA 1.570 54.539 53.050 -0.135 0.000 0.857 300 N CB -0.328 38.157 38.487 -0.005 0.000 0.997 300 N HN 0.340 nan 8.380 nan 0.000 0.426 301 N N 0.219 118.751 118.700 -0.280 0.000 2.364 301 N HA -0.054 4.688 4.740 0.003 0.000 0.183 301 N C 1.401 176.589 175.510 -0.536 0.000 1.022 301 N CA 0.721 53.469 53.050 -0.503 0.000 0.883 301 N CB 0.068 37.977 38.487 -0.963 0.000 0.965 301 N HN 0.352 nan 8.380 nan 0.000 0.438 302 I N 0.363 120.696 120.570 -0.396 0.000 2.494 302 I HA -0.086 4.086 4.170 0.003 0.000 0.250 302 I C 2.090 178.121 176.117 -0.143 0.000 1.112 302 I CA 0.341 61.528 61.300 -0.187 0.000 1.438 302 I CB 0.058 38.059 38.000 0.001 0.000 1.111 302 I HN -0.017 nan 8.210 nan 0.000 0.431 303 I N 0.776 121.115 120.570 -0.384 0.000 2.113 303 I HA -0.294 3.878 4.170 0.003 0.000 0.238 303 I C 2.470 178.455 176.117 -0.221 0.000 1.070 303 I CA 1.358 62.352 61.300 -0.511 0.000 1.332 303 I CB -0.280 37.289 38.000 -0.718 0.000 1.044 303 I HN 0.128 nan 8.210 nan 0.000 0.402 304 I N 0.701 121.144 120.570 -0.212 0.000 2.163 304 I HA -0.299 3.873 4.170 0.003 0.000 0.243 304 I C 2.606 178.569 176.117 -0.256 0.000 1.085 304 I CA 1.590 62.736 61.300 -0.256 0.000 1.347 304 I CB -1.368 36.415 38.000 -0.362 0.000 1.044 304 I HN 0.261 nan 8.210 nan 0.000 0.408 305 R N -0.180 120.195 120.500 -0.209 0.000 2.152 305 R HA -0.136 4.206 4.340 0.003 0.000 0.232 305 R C 2.202 178.457 176.300 -0.074 0.000 1.117 305 R CA 1.677 57.696 56.100 -0.135 0.000 0.981 305 R CB -0.025 30.217 30.300 -0.096 0.000 0.870 305 R HN 0.326 nan 8.270 nan 0.000 0.451 306 T N 0.315 114.849 114.554 -0.034 0.000 2.901 306 T HA 0.070 4.421 4.350 0.003 0.000 0.252 306 T C 1.580 176.295 174.700 0.024 0.000 1.035 306 T CA 0.521 62.648 62.100 0.046 0.000 1.142 306 T CB 0.070 69.050 68.868 0.186 0.000 0.869 306 T HN 0.126 nan 8.240 nan 0.000 0.442 307 L N 1.201 122.432 121.223 0.013 0.000 2.187 307 L HA -0.075 4.267 4.340 0.003 0.000 0.213 307 L C 2.449 179.314 176.870 -0.010 0.000 1.100 307 L CA 0.766 55.627 54.840 0.034 0.000 0.765 307 L CB -0.660 41.396 42.059 -0.004 0.000 0.904 307 L HN 0.181 nan 8.230 nan 0.000 0.437 308 V N -0.017 119.850 119.914 -0.078 0.000 2.283 308 V HA -0.232 3.889 4.120 0.003 0.000 0.243 308 V C 2.250 178.305 176.094 -0.066 0.000 1.039 308 V CA 1.307 63.564 62.300 -0.071 0.000 1.016 308 V CB -0.260 31.448 31.823 -0.192 0.000 0.650 308 V HN 0.331 nan 8.190 nan 0.000 0.449 309 L N 0.051 121.170 121.223 -0.174 0.000 2.549 309 L HA -0.167 4.175 4.340 0.003 0.000 0.230 309 L C 1.922 178.483 176.870 -0.516 0.000 1.162 309 L CA 1.086 55.732 54.840 -0.323 0.000 0.834 309 L CB -0.470 41.339 42.059 -0.417 0.000 0.947 309 L HN 0.401 nan 8.230 nan 0.000 0.452 310 D N -0.402 119.849 120.400 -0.248 0.000 2.149 310 D HA -0.044 4.598 4.640 0.003 0.000 0.206 310 D C 2.156 178.466 176.300 0.017 0.000 0.967 310 D CA 1.154 55.141 54.000 -0.021 0.000 0.848 310 D CB 0.221 41.103 40.800 0.137 0.000 0.998 310 D HN 0.229 nan 8.370 nan 0.000 0.474 311 A N -0.721 122.100 122.820 0.002 0.000 1.843 311 A HA 0.052 4.373 4.320 0.003 0.000 0.213 311 A C 0.263 177.727 177.584 -0.200 0.000 1.202 311 A CA 0.883 52.857 52.037 -0.106 0.000 0.607 311 A CB -0.545 18.395 19.000 -0.101 0.000 0.847 311 A HN 0.192 nan 8.150 nan 0.000 0.445 312 Y N -0.844 119.445 120.300 -0.019 0.000 2.519 312 Y HA 0.629 5.181 4.550 0.003 0.000 0.324 312 Y C 0.233 176.146 175.900 0.021 0.000 1.214 312 Y CA -0.845 57.264 58.100 0.016 0.000 1.260 312 Y CB 0.814 39.291 38.460 0.028 0.000 1.311 312 Y HN 0.040 nan 8.280 nan 0.000 0.505 313 K N -1.167 119.402 120.400 0.281 0.000 2.346 313 K HA 0.436 4.758 4.320 0.003 0.000 0.238 313 K C -0.977 175.844 176.600 0.369 0.000 1.039 313 K CA -1.028 55.389 56.287 0.217 0.000 0.861 313 K CB 0.732 33.338 32.500 0.177 0.000 1.278 313 K HN 0.660 nan 8.250 nan 0.000 0.460 314 H N -1.254 117.858 119.070 0.070 0.000 2.861 314 H HA -0.175 4.383 4.556 0.003 0.000 0.289 314 H C -0.664 174.723 175.328 0.099 0.000 1.176 314 H CA 0.504 56.595 56.048 0.073 0.000 1.146 314 H CB -2.143 27.659 29.762 0.068 0.000 1.330 314 H HN 0.341 nan 8.280 nan 0.000 0.379 315 I N 1.324 121.990 120.570 0.160 0.000 2.452 315 I HA 0.002 4.174 4.170 0.003 0.000 0.287 315 I C 0.853 177.048 176.117 0.131 0.000 1.079 315 I CA 0.108 61.492 61.300 0.139 0.000 1.387 315 I CB 0.530 38.515 38.000 -0.025 0.000 1.404 315 I HN 0.228 nan 8.210 nan 0.000 0.522 316 D N 7.668 128.222 120.400 0.257 0.000 2.435 316 D HA 0.096 4.737 4.640 0.003 0.000 0.230 316 D C 1.115 177.529 176.300 0.190 0.000 1.215 316 D CA -0.051 54.060 54.000 0.184 0.000 0.947 316 D CB 0.848 41.759 40.800 0.184 0.000 1.048 316 D HN 0.528 nan 8.370 nan 0.000 0.512 317 L N 2.421 123.665 121.223 0.036 0.000 2.187 317 L HA -0.180 4.162 4.340 0.003 0.000 0.213 317 L C 1.361 178.337 176.870 0.176 0.000 1.100 317 L CA 0.856 55.726 54.840 0.050 0.000 0.765 317 L CB -0.079 41.919 42.059 -0.102 0.000 0.904 317 L HN 0.261 nan 8.230 nan 0.000 0.437 318 D N -0.168 120.256 120.400 0.041 0.000 2.350 318 D HA -0.092 4.550 4.640 0.003 0.000 0.216 318 D C 1.464 177.858 176.300 0.156 0.000 0.968 318 D CA 0.870 54.953 54.000 0.139 0.000 0.894 318 D CB 0.116 40.950 40.800 0.057 0.000 0.909 318 D HN 0.106 nan 8.370 nan 0.000 0.520 319 K N 0.120 120.631 120.400 0.184 0.000 2.455 319 K HA 0.182 4.504 4.320 0.003 0.000 0.206 319 K C -0.135 176.630 176.600 0.275 0.000 1.027 319 K CA -0.423 55.936 56.287 0.120 0.000 1.113 319 K CB 0.813 33.283 32.500 -0.049 0.000 0.850 319 K HN 0.068 nan 8.250 nan 0.000 0.503 320 L N 2.236 123.671 121.223 0.354 0.000 2.313 320 L HA 0.288 4.629 4.340 0.003 0.000 0.273 320 L C -0.832 176.160 176.870 0.203 0.000 1.028 320 L CA -0.393 54.661 54.840 0.357 0.000 0.871 320 L CB 0.531 42.691 42.059 0.168 0.000 1.242 320 L HN -0.201 nan 8.230 nan 0.000 0.434 321 K N 6.319 126.823 120.400 0.173 0.000 2.234 321 K HA 0.573 4.895 4.320 0.003 0.000 0.282 321 K C -0.637 176.038 176.600 0.126 0.000 1.039 321 K CA -0.111 56.242 56.287 0.110 0.000 0.928 321 K CB 1.411 33.947 32.500 0.060 0.000 1.039 321 K HN 0.571 nan 8.250 nan 0.000 0.470 322 I N 2.459 123.081 120.570 0.087 0.000 2.828 322 I HA 0.497 4.669 4.170 0.003 0.000 0.302 322 I C -0.315 175.839 176.117 0.062 0.000 1.101 322 I CA -0.997 60.356 61.300 0.088 0.000 1.031 322 I CB 1.958 39.970 38.000 0.020 0.000 1.231 322 I HN 0.324 nan 8.210 nan 0.000 0.427 323 I N 3.638 124.233 120.570 0.041 0.000 2.563 323 I HA 0.578 4.750 4.170 0.003 0.000 0.285 323 I C -0.507 175.672 176.117 0.103 0.000 1.123 323 I CA -0.267 61.077 61.300 0.073 0.000 1.059 323 I CB 1.827 39.836 38.000 0.015 0.000 1.229 323 I HN 0.714 nan 8.210 nan 0.000 0.442 324 A N 5.368 128.313 122.820 0.208 0.000 2.386 324 A HA 0.804 5.125 4.320 0.003 0.000 0.308 324 A C -1.666 176.138 177.584 0.366 0.000 1.128 324 A CA -0.524 51.675 52.037 0.270 0.000 0.789 324 A CB 1.711 20.796 19.000 0.142 0.000 1.325 324 A HN 0.719 nan 8.150 nan 0.000 0.437 325 Y N 0.817 121.236 120.300 0.198 0.000 2.489 325 Y HA 0.461 5.013 4.550 0.003 0.000 0.339 325 Y C 0.718 176.607 175.900 -0.019 0.000 1.135 325 Y CA 0.603 58.757 58.100 0.091 0.000 1.321 325 Y CB 0.379 38.871 38.460 0.052 0.000 1.098 325 Y HN 1.890 nan 8.280 nan 0.000 0.590 326 G N 3.411 112.283 108.800 0.119 0.000 2.509 326 G HA2 -0.377 3.585 3.960 0.003 0.000 0.259 326 G HA3 -0.377 3.585 3.960 0.003 0.000 0.259 326 G C 0.005 174.715 174.900 -0.316 0.000 1.169 326 G CA 0.354 45.431 45.100 -0.038 0.000 0.953 326 G HN 0.751 nan 8.290 nan 0.000 0.563 327 D N 1.203 121.278 120.400 -0.541 0.000 2.400 327 D HA 0.328 4.970 4.640 0.003 0.000 0.243 327 D C 0.124 176.303 176.300 -0.202 0.000 1.184 327 D CA 0.682 54.138 54.000 -0.907 0.000 0.853 327 D CB 0.236 40.484 40.800 -0.921 0.000 0.944 327 D HN 0.440 nan 8.370 nan 0.000 0.501 328 D N 0.009 120.388 120.400 -0.034 0.000 2.787 328 D HA 0.468 5.110 4.640 0.003 0.000 0.246 328 D C -1.498 174.937 176.300 0.225 0.000 1.150 328 D CA -0.768 53.306 54.000 0.123 0.000 0.864 328 D CB 2.567 43.433 40.800 0.109 0.000 1.481 328 D HN -0.047 nan 8.370 nan 0.000 0.509 329 V N 4.088 124.068 119.914 0.110 0.000 3.204 329 V HA 0.685 4.807 4.120 0.003 0.000 0.298 329 V C -1.497 174.477 176.094 -0.200 0.000 1.328 329 V CA -0.655 61.663 62.300 0.030 0.000 1.035 329 V CB 2.428 34.280 31.823 0.047 0.000 1.095 329 V HN 0.573 nan 8.190 nan 0.000 0.442 330 I N 2.659 123.091 120.570 -0.230 0.000 2.752 330 I HA 0.885 5.057 4.170 0.003 0.000 0.295 330 I C -1.342 174.734 176.117 -0.068 0.000 1.219 330 I CA -0.681 60.431 61.300 -0.312 0.000 1.030 330 I CB 2.143 39.776 38.000 -0.611 0.000 1.259 330 I HN 0.750 nan 8.210 nan 0.000 0.423 331 F N 2.085 121.919 119.950 -0.193 0.000 2.668 331 F HA 0.861 5.390 4.527 0.003 0.000 0.309 331 F C -0.861 174.883 175.800 -0.093 0.000 1.117 331 F CA -0.898 57.035 58.000 -0.113 0.000 0.951 331 F CB 1.558 40.529 39.000 -0.047 0.000 1.323 331 F HN 0.614 nan 8.300 nan 0.000 0.451 332 S N 0.973 116.724 115.700 0.086 0.000 2.599 332 S HA 0.809 5.281 4.470 0.003 0.000 0.294 332 S C -2.230 172.481 174.600 0.185 0.000 1.094 332 S CA -0.428 57.771 58.200 -0.002 0.000 0.931 332 S CB 1.650 64.792 63.200 -0.096 0.000 1.093 332 S HN 0.849 nan 8.310 nan 0.000 0.488 333 Y N 1.424 121.681 120.300 -0.073 0.000 2.558 333 Y HA 0.373 4.925 4.550 0.003 0.000 0.333 333 Y C 0.688 176.457 175.900 -0.219 0.000 1.125 333 Y CA -0.834 57.211 58.100 -0.092 0.000 1.039 333 Y CB 1.234 39.684 38.460 -0.016 0.000 1.331 333 Y HN 0.774 nan 8.280 nan 0.000 0.456 334 K N 2.306 122.090 120.400 -1.027 0.000 2.304 334 K HA -0.172 4.150 4.320 0.003 0.000 0.204 334 K C -0.769 175.202 176.600 -1.049 0.000 1.044 334 K CA 1.755 57.373 56.287 -1.115 0.000 0.932 334 K CB -0.196 31.364 32.500 -1.566 0.000 0.735 334 K HN 0.472 nan 8.250 nan 0.000 0.468 335 Y N -0.694 119.509 120.300 -0.161 0.000 2.576 335 Y HA 0.236 4.788 4.550 0.003 0.000 0.346 335 Y C 0.195 176.082 175.900 -0.021 0.000 1.018 335 Y CA -1.461 56.601 58.100 -0.063 0.000 1.050 335 Y CB 0.929 39.365 38.460 -0.040 0.000 1.280 335 Y HN -0.370 nan 8.280 nan 0.000 0.474 336 K N 3.354 123.831 120.400 0.128 0.000 1.981 336 K HA 0.110 4.432 4.320 0.003 0.000 0.220 336 K C -0.935 175.711 176.600 0.077 0.000 1.176 336 K CA 0.278 56.603 56.287 0.063 0.000 1.181 336 K CB -1.030 31.498 32.500 0.047 0.000 1.218 336 K HN 0.654 nan 8.250 nan 0.000 0.260 337 L N 2.520 123.779 121.223 0.061 0.000 2.416 337 L HA 0.058 4.400 4.340 0.003 0.000 0.272 337 L C 1.247 178.204 176.870 0.144 0.000 1.161 337 L CA -0.140 54.713 54.840 0.021 0.000 0.845 337 L CB 0.280 42.303 42.059 -0.059 0.000 1.119 337 L HN 0.441 nan 8.230 nan 0.000 0.464 341 A N 0.900 123.624 122.820 -0.160 0.000 2.119 341 A HA 0.138 4.460 4.320 0.003 0.000 0.216 341 A C 1.736 179.295 177.584 -0.041 0.000 1.152 341 A CA 0.653 52.631 52.037 -0.099 0.000 0.708 341 A CB -0.238 18.726 19.000 -0.062 0.000 0.805 341 A HN 0.301 nan 8.150 nan 0.000 0.460 342 I N -1.601 118.976 120.570 0.011 0.000 3.854 342 I HA 0.085 4.257 4.170 0.003 0.000 0.312 342 I C 2.458 178.548 176.117 -0.045 0.000 1.273 342 I CA 0.652 61.972 61.300 0.033 0.000 1.298 342 I CB 0.115 38.185 38.000 0.115 0.000 1.071 342 I HN 0.247 nan 8.210 nan 0.000 0.428 343 A N 1.249 124.016 122.820 -0.088 0.000 1.898 343 A HA -0.141 4.181 4.320 0.003 0.000 0.214 343 A C 2.286 179.830 177.584 -0.067 0.000 1.183 343 A CA 1.265 53.237 52.037 -0.109 0.000 0.622 343 A CB -0.263 18.724 19.000 -0.023 0.000 0.824 343 A HN 0.254 nan 8.150 nan 0.000 0.444 344 K N -0.212 120.139 120.400 -0.082 0.000 2.365 344 K HA -0.066 4.256 4.320 0.003 0.000 0.199 344 K C 1.473 178.067 176.600 -0.009 0.000 1.045 344 K CA 0.848 57.106 56.287 -0.048 0.000 0.962 344 K CB 0.032 32.484 32.500 -0.080 0.000 0.759 344 K HN 0.378 nan 8.250 nan 0.000 0.469 345 E N -0.300 119.907 120.200 0.012 0.000 2.106 345 E HA -0.107 4.245 4.350 0.003 0.000 0.192 345 E C 1.697 178.408 176.600 0.185 0.000 0.984 345 E CA 1.267 57.711 56.400 0.073 0.000 0.806 345 E CB -0.056 29.701 29.700 0.095 0.000 0.750 345 E HN 0.468 nan 8.360 nan 0.000 0.458 346 G N 0.879 109.805 108.800 0.210 0.000 3.026 346 G HA2 -0.166 3.796 3.960 0.003 0.000 0.208 346 G HA3 -0.166 3.796 3.960 0.003 0.000 0.208 346 G C 1.268 176.344 174.900 0.294 0.000 1.169 346 G CA -0.159 45.182 45.100 0.401 0.000 0.788 346 G HN 0.179 nan 8.290 nan 0.000 0.533 347 Q N 0.885 120.763 119.800 0.130 0.000 2.230 347 Q HA -0.052 4.289 4.340 0.003 0.000 0.202 347 Q C 2.282 178.301 176.000 0.032 0.000 0.963 347 Q CA 1.157 57.006 55.803 0.077 0.000 0.866 347 Q CB -0.033 28.721 28.738 0.027 0.000 0.931 347 Q HN 0.646 nan 8.270 nan 0.000 0.452 348 K N -1.491 118.863 120.400 -0.076 0.000 2.486 348 K HA -0.086 4.236 4.320 0.003 0.000 0.194 348 K C 0.647 177.087 176.600 -0.268 0.000 1.033 348 K CA 0.828 56.981 56.287 -0.224 0.000 1.004 348 K CB 0.079 32.352 32.500 -0.378 0.000 0.798 348 K HN 0.245 nan 8.250 nan 0.000 0.495 349 Y N 0.179 120.525 120.300 0.076 0.000 2.507 349 Y HA 0.244 4.796 4.550 0.003 0.000 0.263 349 Y C 1.546 177.545 175.900 0.165 0.000 1.093 349 Y CA 0.194 58.354 58.100 0.101 0.000 1.285 349 Y CB 1.267 39.889 38.460 0.269 0.000 1.115 349 Y HN 0.314 nan 8.280 nan 0.000 0.533 350 G N 0.184 109.161 108.800 0.295 0.000 2.192 350 G HA2 -0.193 3.769 3.960 0.003 0.000 0.193 350 G HA3 -0.193 3.769 3.960 0.003 0.000 0.193 350 G C -0.222 174.820 174.900 0.238 0.000 0.999 350 G CA -0.493 44.749 45.100 0.236 0.000 0.659 350 G HN 0.104 nan 8.290 nan 0.000 0.503 351 L N 2.314 123.710 121.223 0.288 0.000 2.313 351 L HA 0.451 4.793 4.340 0.003 0.000 0.282 351 L C 0.183 177.182 176.870 0.215 0.000 1.092 351 L CA -0.132 54.875 54.840 0.279 0.000 0.831 351 L CB 1.198 43.445 42.059 0.314 0.000 1.159 351 L HN 0.058 nan 8.230 nan 0.000 0.442 352 T N 4.840 119.530 114.554 0.225 0.000 3.005 352 T HA 0.416 4.768 4.350 0.003 0.000 0.323 352 T C 0.327 175.082 174.700 0.092 0.000 1.131 352 T CA -0.187 62.003 62.100 0.151 0.000 0.977 352 T CB -0.181 68.777 68.868 0.150 0.000 1.055 352 T HN 0.308 nan 8.240 nan 0.000 0.562 353 I N 4.339 124.895 120.570 -0.024 0.000 2.281 353 I HA 0.191 4.363 4.170 0.003 0.000 0.293 353 I C 1.288 177.410 176.117 0.008 0.000 1.085 353 I CA -0.439 60.745 61.300 -0.192 0.000 1.257 353 I CB 0.409 38.140 38.000 -0.448 0.000 1.430 353 I HN 0.527 nan 8.210 nan 0.000 0.489 354 T N 4.277 118.839 114.554 0.013 0.000 2.936 354 T HA 0.517 4.869 4.350 0.003 0.000 0.282 354 T C -2.629 171.944 174.700 -0.213 0.000 1.003 354 T CA -2.281 59.829 62.100 0.016 0.000 1.005 354 T CB 1.669 70.552 68.868 0.026 0.000 1.097 354 T HN 0.102 nan 8.240 nan 0.000 0.532 355 P HA 0.319 nan 4.420 nan 0.000 0.266 355 P C -0.509 176.611 177.300 -0.300 0.000 1.195 355 P CA -0.153 62.519 63.100 -0.714 0.000 0.768 355 P CB 0.130 31.513 31.700 -0.529 0.000 0.838 356 A N 3.057 125.727 122.820 -0.249 0.000 2.406 356 A HA 0.169 4.491 4.320 0.003 0.000 0.243 356 A C 0.681 178.212 177.584 -0.090 0.000 1.082 356 A CA 0.158 52.129 52.037 -0.111 0.000 0.786 356 A CB -0.507 18.436 19.000 -0.095 0.000 1.029 356 A HN 0.758 nan 8.150 nan 0.000 0.495 357 D N -0.446 119.924 120.400 -0.050 0.000 3.041 357 D HA -0.185 4.457 4.640 0.003 0.000 0.220 357 D C 0.406 176.685 176.300 -0.035 0.000 1.157 357 D CA 1.374 55.351 54.000 -0.038 0.000 0.876 357 D CB -1.388 39.388 40.800 -0.040 0.000 1.107 357 D HN 0.974 nan 8.370 nan 0.000 0.422 358 K N -0.551 119.830 120.400 -0.033 0.000 2.960 358 K HA -0.323 3.999 4.320 0.003 0.000 0.259 358 K C 0.527 177.112 176.600 -0.026 0.000 1.025 358 K CA 1.076 57.351 56.287 -0.021 0.000 0.756 358 K CB -0.978 31.518 32.500 -0.007 0.000 1.221 358 K HN 0.594 nan 8.250 nan 0.000 0.483 359 S N -1.835 113.838 115.700 -0.045 0.000 2.625 359 S HA 0.270 4.742 4.470 0.003 0.000 0.258 359 S C 1.133 175.718 174.600 -0.026 0.000 1.256 359 S CA 0.018 58.197 58.200 -0.035 0.000 0.983 359 S CB 1.549 64.721 63.200 -0.047 0.000 1.032 359 S HN 0.207 nan 8.310 nan 0.000 0.572 360 S N 0.529 116.224 115.700 -0.009 0.000 2.357 360 S HA 0.196 4.668 4.470 0.003 0.000 0.209 360 S C 0.304 174.923 174.600 0.030 0.000 1.023 360 S CA 0.256 58.463 58.200 0.013 0.000 0.933 360 S CB -0.554 62.657 63.200 0.020 0.000 0.897 360 S HN 0.770 nan 8.310 nan 0.000 0.529 361 E N 0.465 120.689 120.200 0.039 0.000 2.318 361 E HA 0.288 4.640 4.350 0.003 0.000 0.265 361 E C -0.929 175.723 176.600 0.088 0.000 1.069 361 E CA -0.331 56.122 56.400 0.088 0.000 0.893 361 E CB 0.304 30.052 29.700 0.079 0.000 1.076 361 E HN 0.165 nan 8.360 nan 0.000 0.414 362 F N 2.149 122.107 119.950 0.013 0.000 2.575 362 F HA 0.002 4.531 4.527 0.003 0.000 0.380 362 F C 0.209 176.017 175.800 0.012 0.000 1.153 362 F CA 0.256 58.266 58.000 0.016 0.000 1.360 362 F CB -0.685 38.324 39.000 0.016 0.000 1.722 362 F HN 0.075 nan 8.300 nan 0.000 0.647 363 K N 1.496 121.916 120.400 0.032 0.000 2.530 363 K HA -0.092 4.229 4.320 0.003 0.000 0.280 363 K C 0.795 177.408 176.600 0.022 0.000 1.004 363 K CA 0.126 56.426 56.287 0.021 0.000 1.071 363 K CB 0.402 32.892 32.500 -0.017 0.000 0.876 363 K HN 0.372 nan 8.250 nan 0.000 0.487 364 E N 2.655 122.875 120.200 0.033 0.000 2.410 364 E HA 0.169 4.521 4.350 0.003 0.000 0.255 364 E C -0.591 175.993 176.600 -0.026 0.000 1.194 364 E CA 0.064 56.475 56.400 0.018 0.000 0.955 364 E CB 0.604 30.312 29.700 0.013 0.000 0.988 364 E HN 0.338 nan 8.360 nan 0.000 0.461 365 L N 1.972 123.159 121.223 -0.060 0.000 2.472 365 L HA 0.381 4.722 4.340 0.003 0.000 0.260 365 L C -0.258 176.527 176.870 -0.142 0.000 0.963 365 L CA -0.785 54.000 54.840 -0.092 0.000 0.829 365 L CB 2.052 44.048 42.059 -0.105 0.000 1.348 365 L HN 0.592 nan 8.230 nan 0.000 0.408 366 D N 0.020 120.341 120.400 -0.133 0.000 2.732 366 D HA 0.150 4.792 4.640 0.003 0.000 0.292 366 D C -0.297 175.929 176.300 -0.123 0.000 1.135 366 D CA -0.603 53.285 54.000 -0.188 0.000 1.071 366 D CB 1.009 41.730 40.800 -0.131 0.000 1.457 366 D HN 0.532 nan 8.370 nan 0.000 0.547 367 Y N -0.416 119.755 120.300 -0.214 0.000 2.769 367 Y HA 0.196 4.748 4.550 0.003 0.000 0.368 367 Y C 1.501 177.333 175.900 -0.114 0.000 1.130 367 Y CA -0.030 57.909 58.100 -0.268 0.000 1.435 367 Y CB -0.080 38.226 38.460 -0.256 0.000 1.474 367 Y HN 0.561 nan 8.280 nan 0.000 0.464 368 G N -0.617 108.227 108.800 0.073 0.000 3.430 368 G HA2 -0.067 3.895 3.960 0.003 0.000 0.222 368 G HA3 -0.067 3.895 3.960 0.003 0.000 0.222 368 G C 0.315 175.249 174.900 0.056 0.000 1.102 368 G CA -0.103 45.039 45.100 0.070 0.000 0.927 368 G HN 0.443 nan 8.290 nan 0.000 0.597 369 N N -0.657 118.065 118.700 0.037 0.000 1.986 369 N HA 0.099 4.841 4.740 0.003 0.000 0.227 369 N C -0.096 175.429 175.510 0.024 0.000 1.387 369 N CA -0.182 52.884 53.050 0.027 0.000 0.810 369 N CB 0.905 39.391 38.487 -0.001 0.000 1.140 369 N HN 0.077 nan 8.380 nan 0.000 0.504 370 V N 2.610 122.535 119.914 0.018 0.000 2.364 370 V HA 0.325 4.447 4.120 0.003 0.000 0.252 370 V C -0.070 176.105 176.094 0.135 0.000 1.075 370 V CA -0.076 62.221 62.300 -0.006 0.000 1.033 370 V CB -0.629 31.118 31.823 -0.127 0.000 1.116 370 V HN 0.437 nan 8.190 nan 0.000 0.488 371 T N 4.843 119.475 114.554 0.131 0.000 2.727 371 T HA 0.465 4.817 4.350 0.003 0.000 0.298 371 T C -0.689 174.185 174.700 0.290 0.000 0.942 371 T CA -0.430 61.795 62.100 0.209 0.000 0.997 371 T CB 0.602 69.527 68.868 0.096 0.000 0.917 371 T HN 0.524 nan 8.240 nan 0.000 0.487 372 F N 5.643 125.729 119.950 0.227 0.000 2.444 372 F HA 0.523 5.052 4.527 0.003 0.000 0.342 372 F C 0.556 176.543 175.800 0.311 0.000 1.121 372 F CA -2.299 55.816 58.000 0.192 0.000 0.997 372 F CB 0.551 39.613 39.000 0.104 0.000 1.130 372 F HN 0.676 nan 8.300 nan 0.000 0.454 373 L N 6.309 127.395 121.223 -0.228 0.000 3.717 373 L HA -0.371 3.971 4.340 0.003 0.000 0.411 373 L C 0.802 177.609 176.870 -0.105 0.000 1.233 373 L CA 0.764 55.419 54.840 -0.309 0.000 0.917 373 L CB -1.481 40.327 42.059 -0.419 0.000 1.902 373 L HN 0.882 nan 8.230 nan 0.000 0.894 374 K N -2.152 118.219 120.400 -0.047 0.000 3.274 374 K HA -0.192 4.130 4.320 0.003 0.000 0.300 374 K C 0.349 176.888 176.600 -0.102 0.000 1.230 374 K CA 1.589 57.821 56.287 -0.093 0.000 0.884 374 K CB -0.674 31.731 32.500 -0.158 0.000 1.242 374 K HN 0.566 nan 8.250 nan 0.000 0.467 375 R N -0.265 120.275 120.500 0.067 0.000 2.670 375 R HA 0.499 4.841 4.340 0.003 0.000 0.289 375 R C 0.462 176.934 176.300 0.286 0.000 0.965 375 R CA -0.316 55.844 56.100 0.099 0.000 0.899 375 R CB 1.925 32.235 30.300 0.015 0.000 1.173 375 R HN 0.139 nan 8.270 nan 0.000 0.456 376 G N 1.175 110.090 108.800 0.191 0.000 2.557 376 G HA2 0.569 4.531 3.960 0.003 0.000 0.302 376 G HA3 0.569 4.531 3.960 0.003 0.000 0.302 376 G C -1.053 174.047 174.900 0.335 0.000 1.311 376 G CA -0.387 44.903 45.100 0.316 0.000 1.030 376 G HN 0.257 nan 8.290 nan 0.000 0.509 377 F N -1.135 118.896 119.950 0.136 0.000 2.541 377 F HA 0.806 5.335 4.527 0.003 0.000 0.331 377 F C 0.606 176.428 175.800 0.036 0.000 1.057 377 F CA -0.864 57.199 58.000 0.105 0.000 0.975 377 F CB 2.300 41.250 39.000 -0.084 0.000 1.246 377 F HN 0.444 nan 8.300 nan 0.000 0.484 378 R N 1.535 122.131 120.500 0.161 0.000 2.808 378 R HA 0.205 4.547 4.340 0.003 0.000 0.254 378 R C -1.804 174.475 176.300 -0.036 0.000 1.145 378 R CA -0.615 55.508 56.100 0.039 0.000 1.066 378 R CB 1.142 31.428 30.300 -0.024 0.000 1.268 378 R HN 0.815 nan 8.270 nan 0.000 0.447 379 Q N 1.853 121.636 119.800 -0.029 0.000 2.417 379 Q HA 0.084 4.426 4.340 0.003 0.000 0.241 379 Q C -0.665 175.231 176.000 -0.174 0.000 1.008 379 Q CA -0.253 55.522 55.803 -0.047 0.000 0.901 379 Q CB 0.864 29.608 28.738 0.010 0.000 1.259 379 Q HN 0.473 nan 8.270 nan 0.000 0.489 380 D N 0.324 120.635 120.400 -0.149 0.000 2.308 380 D HA -0.010 4.631 4.640 0.003 0.000 0.251 380 D C 0.225 176.520 176.300 -0.008 0.000 1.127 380 D CA -0.127 53.782 54.000 -0.150 0.000 0.876 380 D CB 0.805 41.677 40.800 0.120 0.000 1.176 380 D HN 0.344 nan 8.370 nan 0.000 0.446 381 D N 3.079 123.493 120.400 0.023 0.000 2.123 381 D HA -0.185 4.457 4.640 0.003 0.000 0.196 381 D C 1.406 177.741 176.300 0.058 0.000 0.992 381 D CA 1.148 55.178 54.000 0.051 0.000 0.833 381 D CB 0.212 41.059 40.800 0.078 0.000 0.954 381 D HN 0.469 nan 8.370 nan 0.000 0.455 382 K N -0.490 119.981 120.400 0.119 0.000 2.005 382 K HA -0.081 4.241 4.320 0.003 0.000 0.206 382 K C 0.119 176.587 176.600 -0.219 0.000 1.044 382 K CA 0.628 56.905 56.287 -0.017 0.000 0.942 382 K CB 0.139 32.704 32.500 0.108 0.000 0.727 382 K HN 0.015 nan 8.250 nan 0.000 0.439 383 Y N 1.727 121.973 120.300 -0.090 0.000 2.717 383 Y HA 0.238 4.790 4.550 0.003 0.000 0.329 383 Y C 0.384 176.111 175.900 -0.288 0.000 1.017 383 Y CA -0.636 57.277 58.100 -0.313 0.000 1.275 383 Y CB 1.255 39.209 38.460 -0.844 0.000 1.109 383 Y HN -0.018 nan 8.280 nan 0.000 0.511 384 K N 1.629 122.067 120.400 0.064 0.000 2.286 384 K HA -0.197 4.125 4.320 0.003 0.000 0.203 384 K C 0.553 177.236 176.600 0.137 0.000 1.045 384 K CA 1.463 57.808 56.287 0.097 0.000 0.935 384 K CB -0.286 32.290 32.500 0.127 0.000 0.737 384 K HN 0.718 nan 8.250 nan 0.000 0.460 385 F N 0.305 120.298 119.950 0.073 0.000 2.949 385 F HA 0.379 4.907 4.527 0.003 0.000 0.291 385 F C -0.407 175.409 175.800 0.026 0.000 1.214 385 F CA -0.657 57.367 58.000 0.039 0.000 1.381 385 F CB -0.154 38.853 39.000 0.012 0.000 1.066 385 F HN -0.263 nan 8.300 nan 0.000 0.520 386 L N 2.337 123.509 121.223 -0.085 0.000 2.493 386 L HA 0.490 4.832 4.340 0.003 0.000 0.265 386 L C -0.910 176.103 176.870 0.238 0.000 0.954 386 L CA -0.885 53.976 54.840 0.035 0.000 0.844 386 L CB 2.451 44.503 42.059 -0.013 0.000 1.302 386 L HN 0.012 nan 8.230 nan 0.000 0.405 387 I N 1.563 122.350 120.570 0.361 0.000 2.441 387 I HA 0.356 4.527 4.170 0.003 0.000 0.295 387 I C -0.041 176.305 176.117 0.382 0.000 0.994 387 I CA -0.396 61.077 61.300 0.288 0.000 1.144 387 I CB 1.639 39.788 38.000 0.249 0.000 1.314 387 I HN 0.575 nan 8.210 nan 0.000 0.445 388 H N 6.014 125.029 119.070 -0.090 0.000 2.488 388 H HA 0.249 4.807 4.556 0.003 0.000 0.322 388 H C -2.086 172.933 175.328 -0.516 0.000 1.078 388 H CA -1.894 53.902 56.048 -0.421 0.000 1.260 388 H CB 1.549 31.046 29.762 -0.442 0.000 1.425 388 H HN 0.186 nan 8.280 nan 0.000 0.471 389 P HA -0.055 nan 4.420 nan 0.000 0.259 389 P C -0.080 176.913 177.300 -0.512 0.000 1.635 389 P CA -0.073 62.483 63.100 -0.908 0.000 1.199 389 P CB -0.534 30.424 31.700 -1.237 0.000 1.850 390 T N 0.748 115.156 114.554 -0.243 0.000 2.793 390 T HA 0.122 4.474 4.350 0.003 0.000 0.289 390 T C -0.190 174.470 174.700 -0.067 0.000 0.956 390 T CA -0.297 61.730 62.100 -0.121 0.000 1.177 390 T CB -0.381 68.460 68.868 -0.045 0.000 0.897 390 T HN 0.020 nan 8.240 nan 0.000 0.533 391 F N 5.190 125.009 119.950 -0.219 0.000 2.399 391 F HA 0.489 5.018 4.527 0.003 0.000 0.334 391 F C -2.278 173.415 175.800 -0.179 0.000 1.097 391 F CA -2.796 55.085 58.000 -0.199 0.000 1.076 391 F CB 1.201 40.068 39.000 -0.221 0.000 1.162 391 F HN 0.417 nan 8.300 nan 0.000 0.495 392 P HA -0.049 nan 4.420 nan 0.000 0.261 392 P C 0.827 177.939 177.300 -0.314 0.000 1.203 392 P CA 0.229 63.062 63.100 -0.444 0.000 0.767 392 P CB 0.400 31.770 31.700 -0.550 0.000 0.785 393 V N 2.073 121.819 119.914 -0.279 0.000 2.469 393 V HA -0.261 3.860 4.120 0.003 0.000 0.251 393 V C 1.565 177.275 176.094 -0.639 0.000 1.064 393 V CA 1.707 63.726 62.300 -0.468 0.000 1.066 393 V CB -1.253 30.312 31.823 -0.430 0.000 0.667 393 V HN 0.288 nan 8.190 nan 0.000 0.461 394 E N 0.429 120.440 120.200 -0.315 0.000 2.150 394 E HA -0.109 4.243 4.350 0.003 0.000 0.193 394 E C 2.239 178.804 176.600 -0.059 0.000 0.985 394 E CA 1.127 57.459 56.400 -0.113 0.000 0.814 394 E CB -0.344 29.343 29.700 -0.022 0.000 0.752 394 E HN 0.604 nan 8.360 nan 0.000 0.466 395 E N 0.295 120.422 120.200 -0.122 0.000 2.072 395 E HA -0.093 4.258 4.350 0.003 0.000 0.191 395 E C 2.162 178.828 176.600 0.110 0.000 0.985 395 E CA 0.704 57.095 56.400 -0.015 0.000 0.801 395 E CB -0.160 29.440 29.700 -0.165 0.000 0.750 395 E HN 0.350 nan 8.360 nan 0.000 0.452 396 I N 0.001 120.604 120.570 0.055 0.000 2.252 396 I HA -0.270 3.902 4.170 0.003 0.000 0.245 396 I C 2.292 178.406 176.117 -0.004 0.000 1.102 396 I CA 1.017 62.300 61.300 -0.028 0.000 1.385 396 I CB -0.435 37.405 38.000 -0.267 0.000 1.064 396 I HN 0.139 nan 8.210 nan 0.000 0.414 397 Y N 1.016 121.292 120.300 -0.040 0.000 2.151 397 Y HA -0.273 4.279 4.550 0.003 0.000 0.284 397 Y C 2.819 178.742 175.900 0.039 0.000 1.166 397 Y CA 0.479 58.586 58.100 0.013 0.000 1.163 397 Y CB -0.141 38.425 38.460 0.178 0.000 0.974 397 Y HN 0.186 nan 8.280 nan 0.000 0.511 398 E N -0.091 120.264 120.200 0.258 0.000 2.051 398 E HA -0.207 4.145 4.350 0.003 0.000 0.192 398 E C 2.337 179.102 176.600 0.276 0.000 0.991 398 E CA 1.242 57.797 56.400 0.258 0.000 0.799 398 E CB -0.527 29.287 29.700 0.190 0.000 0.748 398 E HN 0.276 nan 8.360 nan 0.000 0.449 399 S N 1.118 116.937 115.700 0.197 0.000 2.351 399 S HA -0.152 4.320 4.470 0.003 0.000 0.220 399 S C 2.086 176.796 174.600 0.184 0.000 1.035 399 S CA 1.080 59.411 58.200 0.218 0.000 1.031 399 S CB -0.352 62.957 63.200 0.182 0.000 0.928 399 S HN 0.312 nan 8.310 nan 0.000 0.433 400 I N 0.916 121.452 120.570 -0.056 0.000 2.953 400 I HA -0.112 4.060 4.170 0.003 0.000 0.271 400 I C 2.075 178.146 176.117 -0.076 0.000 1.286 400 I CA 0.898 62.022 61.300 -0.293 0.000 1.449 400 I CB -0.099 37.545 38.000 -0.594 0.000 1.086 400 I HN 0.308 nan 8.210 nan 0.000 0.483 401 R N -0.734 119.847 120.500 0.135 0.000 2.240 401 R HA 0.007 4.348 4.340 0.003 0.000 0.203 401 R C -0.522 175.816 176.300 0.064 0.000 1.011 401 R CA 0.518 56.742 56.100 0.207 0.000 1.007 401 R CB 0.106 30.593 30.300 0.311 0.000 0.911 401 R HN 0.222 nan 8.270 nan 0.000 0.468 402 W N -0.882 120.539 121.300 0.202 0.000 2.864 402 W HA 0.442 5.103 4.660 0.003 0.000 0.343 402 W C -0.110 176.526 176.519 0.196 0.000 1.109 402 W CA -0.634 56.806 57.345 0.159 0.000 1.192 402 W CB 1.682 31.212 29.460 0.117 0.000 1.426 402 W HN -0.356 nan 8.180 nan 0.000 0.529 403 T N 0.049 114.822 114.554 0.366 0.000 2.894 403 T HA 0.387 4.739 4.350 0.003 0.000 0.309 403 T C -0.042 174.757 174.700 0.166 0.000 1.208 403 T CA -0.651 61.599 62.100 0.251 0.000 1.016 403 T CB 1.652 70.656 68.868 0.227 0.000 1.192 403 T HN 0.543 nan 8.240 nan 0.000 0.491 404 K N 0.833 121.285 120.400 0.087 0.000 2.370 404 K HA 0.293 4.615 4.320 0.003 0.000 0.194 404 K C -0.336 176.290 176.600 0.043 0.000 1.070 404 K CA 0.104 56.424 56.287 0.056 0.000 0.998 404 K CB 0.416 32.924 32.500 0.013 0.000 0.911 404 K HN 0.185 nan 8.250 nan 0.000 0.533 405 K N 0.403 120.830 120.400 0.046 0.000 2.690 405 K HA 0.199 4.520 4.320 0.003 0.000 0.243 405 K C -2.457 174.181 176.600 0.064 0.000 0.982 405 K CA -1.800 54.512 56.287 0.042 0.000 0.955 405 K CB 1.797 34.312 32.500 0.025 0.000 1.185 405 K HN -0.260 nan 8.250 nan 0.000 0.467 406 P HA -0.178 nan 4.420 nan 0.000 0.216 406 P C 0.245 177.584 177.300 0.065 0.000 1.150 406 P CA 0.981 64.121 63.100 0.066 0.000 0.837 406 P CB 0.277 32.002 31.700 0.041 0.000 0.786 407 S N -1.154 114.575 115.700 0.048 0.000 2.930 407 S HA 0.147 4.619 4.470 0.003 0.000 0.257 407 S C 0.432 175.063 174.600 0.051 0.000 1.208 407 S CA -0.194 58.032 58.200 0.043 0.000 1.233 407 S CB -0.831 62.387 63.200 0.029 0.000 0.900 407 S HN -0.011 nan 8.310 nan 0.000 0.472 411 E N -0.017 120.250 120.200 0.113 0.000 2.072 411 E HA -0.110 4.242 4.350 0.003 0.000 0.191 411 E C 1.531 178.223 176.600 0.153 0.000 0.985 411 E CA 1.573 58.039 56.400 0.111 0.000 0.801 411 E CB -0.236 29.512 29.700 0.079 0.000 0.750 411 E HN 0.568 nan 8.360 nan 0.000 0.452 412 H N -0.412 118.679 119.070 0.036 0.000 2.321 412 H HA -0.097 4.461 4.556 0.003 0.000 0.300 412 H C 1.879 177.212 175.328 0.010 0.000 1.087 412 H CA 1.269 57.331 56.048 0.023 0.000 1.319 412 H CB 0.226 30.008 29.762 0.033 0.000 1.379 412 H HN 0.019 nan 8.280 nan 0.000 0.501 413 V N 1.211 121.127 119.914 0.004 0.000 2.407 413 V HA -0.273 3.849 4.120 0.003 0.000 0.248 413 V C 2.684 178.779 176.094 0.002 0.000 1.055 413 V CA 1.529 63.764 62.300 -0.108 0.000 1.049 413 V CB -0.496 31.234 31.823 -0.155 0.000 0.662 413 V HN 0.404 nan 8.190 nan 0.000 0.455 414 L N -0.384 120.875 121.223 0.059 0.000 2.046 414 L HA -0.164 4.178 4.340 0.003 0.000 0.208 414 L C 2.663 179.639 176.870 0.177 0.000 1.077 414 L CA 1.711 56.610 54.840 0.098 0.000 0.747 414 L CB -0.630 41.524 42.059 0.158 0.000 0.896 414 L HN 0.303 nan 8.230 nan 0.000 0.432 415 S N 0.140 115.939 115.700 0.166 0.000 2.359 415 S HA -0.163 4.309 4.470 0.003 0.000 0.224 415 S C 1.950 176.594 174.600 0.072 0.000 1.035 415 S CA 1.312 59.595 58.200 0.138 0.000 1.018 415 S CB -0.352 62.906 63.200 0.096 0.000 0.876 415 S HN 0.295 nan 8.310 nan 0.000 0.448 416 L N 0.573 121.827 121.223 0.051 0.000 2.083 416 L HA -0.144 4.198 4.340 0.003 0.000 0.209 416 L C 2.589 179.490 176.870 0.051 0.000 1.083 416 L CA 0.805 55.640 54.840 -0.007 0.000 0.752 416 L CB -0.890 41.190 42.059 0.034 0.000 0.899 416 L HN 0.409 nan 8.230 nan 0.000 0.433 417 C N -0.896 118.493 119.300 0.148 0.000 2.425 417 C HA -0.168 4.294 4.460 0.003 0.000 0.277 417 C C 2.751 177.720 174.990 -0.034 0.000 1.280 417 C CA 0.394 59.502 59.018 0.150 0.000 1.744 417 C CB -1.201 26.568 27.740 0.049 0.000 1.989 417 C HN 0.497 nan 8.230 nan 0.000 0.491 418 H N 0.135 119.240 119.070 0.059 0.000 2.491 418 H HA 0.110 4.668 4.556 0.003 0.000 0.290 418 H C 1.136 176.521 175.328 0.096 0.000 1.050 418 H CA 0.784 56.908 56.048 0.127 0.000 1.309 418 H CB -0.156 29.626 29.762 0.033 0.000 1.392 418 H HN 0.436 nan 8.280 nan 0.000 0.554 422 H N 2.146 120.575 119.070 -1.068 0.000 2.529 422 H HA 0.115 4.673 4.556 0.003 0.000 0.277 422 H C 0.896 175.973 175.328 -0.418 0.000 0.999 422 H CA 1.223 56.620 56.048 -1.084 0.000 1.256 422 H CB -0.029 29.118 29.762 -1.025 0.000 1.402 422 H HN 0.128 nan 8.280 nan 0.000 0.566 423 N N 0.669 119.280 118.700 -0.147 0.000 2.421 423 N HA 0.102 4.844 4.740 0.003 0.000 0.201 423 N C 0.589 176.103 175.510 0.007 0.000 1.198 423 N CA 0.716 53.734 53.050 -0.054 0.000 0.838 423 N CB 0.656 39.112 38.487 -0.051 0.000 1.011 423 N HN 0.388 nan 8.380 nan 0.000 0.463 424 G N 0.628 109.459 108.800 0.053 0.000 2.629 424 G HA2 -0.150 3.811 3.960 0.003 0.000 0.686 424 G HA3 -0.150 3.811 3.960 0.003 0.000 0.686 424 G C -2.319 172.635 174.900 0.090 0.000 1.232 424 G CA -0.924 44.230 45.100 0.090 0.000 0.803 424 G HN -0.054 nan 8.290 nan 0.000 0.638 425 P HA -0.069 nan 4.420 nan 0.000 0.215 425 P C 1.822 179.065 177.300 -0.096 0.000 1.157 425 P CA 2.104 64.924 63.100 -0.467 0.000 0.868 425 P CB 0.001 31.299 31.700 -0.669 0.000 0.788 426 E N -0.229 119.937 120.200 -0.056 0.000 2.021 426 E HA -0.241 4.111 4.350 0.003 0.000 0.200 426 E C 1.997 178.634 176.600 0.062 0.000 1.015 426 E CA 1.348 57.746 56.400 -0.003 0.000 0.824 426 E CB -1.530 28.170 29.700 -0.001 0.000 0.762 426 E HN 0.110 nan 8.360 nan 0.000 0.454 427 I N 0.467 121.094 120.570 0.094 0.000 2.454 427 I HA -0.232 3.940 4.170 0.003 0.000 0.254 427 I C 2.214 178.482 176.117 0.250 0.000 1.156 427 I CA 1.094 62.481 61.300 0.144 0.000 1.433 427 I CB -0.437 37.624 38.000 0.101 0.000 1.082 427 I HN 0.204 nan 8.210 nan 0.000 0.432 428 Y N 1.529 121.904 120.300 0.125 0.000 2.184 428 Y HA -0.192 4.360 4.550 0.003 0.000 0.290 428 Y C 2.542 178.571 175.900 0.216 0.000 1.129 428 Y CA 2.165 60.397 58.100 0.220 0.000 1.144 428 Y CB -0.658 37.970 38.460 0.280 0.000 0.995 428 Y HN 0.194 nan 8.280 nan 0.000 0.513 429 K N 0.135 120.548 120.400 0.021 0.000 2.063 429 K HA -0.211 4.111 4.320 0.003 0.000 0.208 429 K C 1.693 178.269 176.600 -0.041 0.000 1.048 429 K CA 2.012 58.237 56.287 -0.104 0.000 0.928 429 K CB -0.274 32.192 32.500 -0.056 0.000 0.713 429 K HN 0.362 nan 8.250 nan 0.000 0.442 430 D N 0.097 120.534 120.400 0.062 0.000 2.123 430 D HA -0.193 4.448 4.640 0.003 0.000 0.196 430 D C 1.777 178.177 176.300 0.167 0.000 0.992 430 D CA 0.964 55.019 54.000 0.092 0.000 0.833 430 D CB -0.284 40.599 40.800 0.137 0.000 0.954 430 D HN 0.191 nan 8.370 nan 0.000 0.455 431 F N 2.276 122.270 119.950 0.073 0.000 2.102 431 F HA -0.147 4.382 4.527 0.003 0.000 0.298 431 F C 2.163 177.968 175.800 0.009 0.000 1.105 431 F CA 1.273 59.361 58.000 0.147 0.000 1.239 431 F CB -0.313 38.820 39.000 0.221 0.000 0.991 431 F HN -0.063 nan 8.300 nan 0.000 0.474 432 E N -0.754 119.329 120.200 -0.195 0.000 2.038 432 E HA -0.206 4.146 4.350 0.003 0.000 0.195 432 E C 2.088 178.572 176.600 -0.192 0.000 1.000 432 E CA 2.060 58.268 56.400 -0.319 0.000 0.803 432 E CB -0.668 28.813 29.700 -0.365 0.000 0.750 432 E HN 0.336 nan 8.360 nan 0.000 0.448 433 T N 1.790 116.269 114.554 -0.126 0.000 2.665 433 T HA -0.177 4.175 4.350 0.003 0.000 0.268 433 T C 1.752 176.396 174.700 -0.093 0.000 1.035 433 T CA 1.116 63.160 62.100 -0.094 0.000 1.151 433 T CB -0.125 68.700 68.868 -0.072 0.000 0.862 433 T HN 0.031 nan 8.240 nan 0.000 0.438 434 K N 0.775 121.119 120.400 -0.094 0.000 2.034 434 K HA -0.076 4.246 4.320 0.003 0.000 0.214 434 K C 2.301 178.868 176.600 -0.055 0.000 1.051 434 K CA 1.436 57.627 56.287 -0.159 0.000 0.931 434 K CB -0.714 31.663 32.500 -0.205 0.000 0.715 434 K HN 0.408 nan 8.250 nan 0.000 0.446 435 I N 0.930 121.497 120.570 -0.005 0.000 2.226 435 I HA -0.220 3.952 4.170 0.003 0.000 0.245 435 I C 1.294 177.481 176.117 0.115 0.000 1.100 435 I CA 0.903 62.282 61.300 0.132 0.000 1.374 435 I CB -0.178 37.710 38.000 -0.186 0.000 1.057 435 I HN -0.004 nan 8.210 nan 0.000 0.413 436 R N 1.802 122.292 120.500 -0.017 0.000 4.980 436 R HA 0.052 4.393 4.340 0.003 0.000 0.190 436 R C 0.574 176.856 176.300 -0.031 0.000 2.095 436 R CA 0.312 56.396 56.100 -0.027 0.000 1.717 436 R CB -0.704 29.558 30.300 -0.064 0.000 1.337 436 R HN 0.387 nan 8.270 nan 0.000 0.820 437 S N -2.191 113.499 115.700 -0.016 0.000 3.025 437 S HA 0.217 4.689 4.470 0.003 0.000 0.251 437 S C -0.256 174.311 174.600 -0.055 0.000 0.954 437 S CA -0.594 57.579 58.200 -0.045 0.000 1.092 437 S CB 0.620 63.779 63.200 -0.069 0.000 1.079 437 S HN 0.055 nan 8.310 nan 0.000 0.543 438 V N 0.953 120.834 119.914 -0.056 0.000 3.167 438 V HA 0.515 4.637 4.120 0.003 0.000 0.293 438 V C -0.279 175.765 176.094 -0.083 0.000 1.379 438 V CA -0.282 61.962 62.300 -0.093 0.000 1.019 438 V CB 2.085 33.806 31.823 -0.170 0.000 1.115 438 V HN 0.475 nan 8.190 nan 0.000 0.442 439 S N 3.347 118.997 115.700 -0.083 0.000 3.048 439 S HA 0.460 4.932 4.470 0.003 0.000 0.254 439 S C 0.664 175.219 174.600 -0.074 0.000 1.084 439 S CA 0.488 58.649 58.200 -0.064 0.000 1.195 439 S CB 0.141 63.308 63.200 -0.055 0.000 0.870 439 S HN 1.542 nan 8.310 nan 0.000 0.483 440 A N 0.599 123.362 122.820 -0.096 0.000 1.827 440 A HA 0.609 4.931 4.320 0.003 0.000 0.196 440 A C 1.734 179.299 177.584 -0.032 0.000 1.833 440 A CA 0.297 52.276 52.037 -0.097 0.000 1.363 440 A CB -0.646 18.233 19.000 -0.202 0.000 1.439 440 A HN 0.557 nan 8.150 nan 0.000 0.391 441 G N -0.255 108.532 108.800 -0.023 0.000 2.603 441 G HA2 0.028 3.990 3.960 0.003 0.000 0.214 441 G HA3 0.028 3.990 3.960 0.003 0.000 0.214 441 G C 1.473 176.419 174.900 0.077 0.000 1.140 441 G CA 0.633 45.834 45.100 0.169 0.000 0.800 441 G HN 0.380 nan 8.290 nan 0.000 0.533 442 R N 0.433 120.946 120.500 0.022 0.000 2.075 442 R HA 0.038 4.380 4.340 0.003 0.000 0.232 442 R C 2.793 179.101 176.300 0.013 0.000 1.126 442 R CA 1.107 57.210 56.100 0.004 0.000 0.963 442 R CB -0.211 30.082 30.300 -0.012 0.000 0.858 442 R HN 0.304 nan 8.270 nan 0.000 0.435 443 A N 0.942 123.774 122.820 0.020 0.000 2.209 443 A HA 0.047 4.369 4.320 0.003 0.000 0.212 443 A C 0.863 178.479 177.584 0.053 0.000 1.158 443 A CA 0.398 52.452 52.037 0.029 0.000 0.742 443 A CB -0.200 18.813 19.000 0.021 0.000 0.790 443 A HN 0.097 nan 8.150 nan 0.000 0.472 444 L N -0.460 120.799 121.223 0.060 0.000 2.350 444 L HA 0.258 4.600 4.340 0.003 0.000 0.275 444 L C 0.143 177.058 176.870 0.075 0.000 1.099 444 L CA -0.831 54.056 54.840 0.078 0.000 0.808 444 L CB 0.575 42.681 42.059 0.079 0.000 1.149 444 L HN 0.425 nan 8.230 nan 0.000 0.442 445 Y N 4.284 124.583 120.300 -0.002 0.000 2.377 445 Y HA 0.425 4.977 4.550 0.003 0.000 0.330 445 Y C -0.357 175.529 175.900 -0.023 0.000 1.108 445 Y CA -0.364 57.728 58.100 -0.012 0.000 1.308 445 Y CB 0.451 38.907 38.460 -0.007 0.000 1.216 445 Y HN 0.315 nan 8.280 nan 0.000 0.518 446 I N 9.256 129.349 120.570 -0.795 0.000 2.439 446 I HA 0.309 4.481 4.170 0.003 0.000 0.285 446 I C -2.391 173.226 176.117 -0.832 0.000 1.021 446 I CA -2.330 58.579 61.300 -0.651 0.000 1.091 446 I CB 1.712 39.499 38.000 -0.356 0.000 1.242 446 I HN 0.546 nan 8.210 nan 0.000 0.439 447 P HA 0.083 nan 4.420 nan 0.000 0.262 447 P C -2.472 174.727 177.300 -0.168 0.000 1.182 447 P CA -0.673 62.181 63.100 -0.410 0.000 0.761 447 P CB -0.199 31.316 31.700 -0.308 0.000 0.795 448 P HA -0.001 nan 4.420 nan 0.000 0.271 448 P C 0.483 177.794 177.300 0.018 0.000 1.216 448 P CA -0.050 63.049 63.100 -0.002 0.000 0.771 448 P CB 0.275 31.975 31.700 -0.000 0.000 0.864 449 Y N 3.388 123.742 120.300 0.090 0.000 2.139 449 Y HA -0.319 4.233 4.550 0.003 0.000 0.282 449 Y C 1.722 177.544 175.900 -0.131 0.000 1.179 449 Y CA 2.018 60.148 58.100 0.050 0.000 1.161 449 Y CB -0.272 38.314 38.460 0.211 0.000 0.970 449 Y HN 0.401 nan 8.280 nan 0.000 0.511 450 E N -0.420 119.797 120.200 0.029 0.000 2.268 450 E HA -0.148 4.204 4.350 0.003 0.000 0.195 450 E C 1.845 178.354 176.600 -0.151 0.000 0.995 450 E CA 1.009 57.384 56.400 -0.043 0.000 0.836 450 E CB -0.339 29.391 29.700 0.049 0.000 0.763 450 E HN 0.456 nan 8.360 nan 0.000 0.491 451 L N -0.014 121.102 121.223 -0.178 0.000 2.049 451 L HA -0.010 4.332 4.340 0.003 0.000 0.203 451 L C 1.769 178.449 176.870 -0.316 0.000 1.074 451 L CA 1.424 56.173 54.840 -0.152 0.000 0.749 451 L CB -0.356 41.650 42.059 -0.088 0.000 0.907 451 L HN 0.119 nan 8.230 nan 0.000 0.439 452 L N -0.323 120.523 121.223 -0.630 0.000 2.042 452 L HA -0.226 4.116 4.340 0.003 0.000 0.210 452 L C 2.811 178.945 176.870 -1.227 0.000 1.076 452 L CA 1.781 55.960 54.840 -1.102 0.000 0.749 452 L CB -0.669 40.212 42.059 -1.963 0.000 0.893 452 L HN 0.337 nan 8.230 nan 0.000 0.432 453 R N -0.540 119.262 120.500 -1.163 0.000 2.066 453 R HA -0.234 4.108 4.340 0.003 0.000 0.232 453 R C 2.456 178.467 176.300 -0.482 0.000 1.131 453 R CA 1.864 57.508 56.100 -0.759 0.000 0.955 453 R CB -0.351 29.604 30.300 -0.575 0.000 0.851 453 R HN 0.390 nan 8.270 nan 0.000 0.432 454 H N 0.515 119.354 119.070 -0.385 0.000 2.387 454 H HA -0.057 4.501 4.556 0.003 0.000 0.299 454 H C 1.491 176.770 175.328 -0.081 0.000 1.090 454 H CA 2.268 58.202 56.048 -0.190 0.000 1.332 454 H CB 0.101 29.803 29.762 -0.100 0.000 1.386 454 H HN 0.415 nan 8.280 nan 0.000 0.516 455 E N -1.117 118.960 120.200 -0.205 0.000 2.107 455 E HA -0.151 4.201 4.350 0.003 0.000 0.191 455 E C 1.705 178.268 176.600 -0.062 0.000 0.982 455 E CA 0.632 56.933 56.400 -0.165 0.000 0.809 455 E CB -0.268 29.384 29.700 -0.080 0.000 0.756 455 E HN 0.560 nan 8.360 nan 0.000 0.459 456 W N 0.954 122.151 121.300 -0.172 0.000 2.358 456 W HA -0.197 4.465 4.660 0.003 0.000 0.303 456 W C 1.562 178.211 176.519 0.218 0.000 1.208 456 W CA 1.458 58.819 57.345 0.026 0.000 1.274 456 W CB -0.427 29.135 29.460 0.171 0.000 1.138 456 W HN 0.105 nan 8.180 nan 0.000 0.515 457 Y N 0.166 120.529 120.300 0.105 0.000 2.181 457 Y HA -0.229 4.323 4.550 0.003 0.000 0.288 457 Y C 2.344 178.207 175.900 -0.062 0.000 1.146 457 Y CA 1.174 59.277 58.100 0.005 0.000 1.164 457 Y CB -0.503 37.950 38.460 -0.011 0.000 0.982 457 Y HN -0.020 nan 8.280 nan 0.000 0.515 458 E N 0.434 120.629 120.200 -0.009 0.000 2.401 458 E HA -0.174 4.177 4.350 0.003 0.000 0.199 458 E C 1.664 178.186 176.600 -0.130 0.000 1.023 458 E CA 0.540 56.888 56.400 -0.086 0.000 0.859 458 E CB -0.088 29.513 29.700 -0.165 0.000 0.780 458 E HN 0.423 nan 8.360 nan 0.000 0.523 459 K N -0.119 120.129 120.400 -0.254 0.000 2.442 459 K HA -0.033 4.289 4.320 0.003 0.000 0.198 459 K C 0.170 176.422 176.600 -0.581 0.000 1.042 459 K CA 0.495 56.500 56.287 -0.472 0.000 0.958 459 K CB 0.159 32.227 32.500 -0.720 0.000 0.766 459 K HN -0.028 nan 8.250 nan 0.000 0.474 460 F N 0.000 119.813 119.950 -0.229 0.000 2.286 460 F HA 0.000 4.529 4.527 0.003 0.000 0.279 460 F CA 0.000 57.890 58.000 -0.183 0.000 1.383 460 F CB 0.000 38.854 39.000 -0.243 0.000 1.145 460 F HN 0.000 nan 8.300 nan 0.000 0.574