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 1zn3_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFXXXXXX XXXXXSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTAFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.307 177.300 0.011 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 K N 0.820 121.219 120.400 -0.001 0.000 2.412 2 K HA 0.369 4.689 4.320 0.000 0.000 0.281 2 K C -0.093 176.496 176.600 -0.018 0.000 1.027 2 K CA 0.309 56.586 56.287 -0.016 0.000 0.989 2 K CB 0.039 32.523 32.500 -0.027 0.000 0.935 2 K HN 0.283 nan 8.250 nan 0.000 0.475 3 I N 3.648 124.201 120.570 -0.029 0.000 2.355 3 I HA 0.187 4.357 4.170 0.000 0.000 0.288 3 I C -0.373 175.667 176.117 -0.129 0.000 0.999 3 I CA -0.763 60.513 61.300 -0.040 0.000 1.163 3 I CB 1.197 39.203 38.000 0.010 0.000 1.316 3 I HN 0.520 nan 8.210 nan 0.000 0.454 4 N N 4.305 122.881 118.700 -0.206 0.000 2.499 4 N HA 0.260 5.000 4.740 0.000 0.000 0.281 4 N C -0.384 174.754 175.510 -0.619 0.000 1.098 4 N CA -0.211 52.575 53.050 -0.439 0.000 0.979 4 N CB 1.662 39.837 38.487 -0.520 0.000 1.121 4 N HN 0.378 nan 8.380 nan 0.000 0.466 5 S N 1.800 117.094 115.700 -0.676 0.000 2.433 5 S HA 0.567 5.037 4.470 0.000 0.000 0.310 5 S C -0.812 173.405 174.600 -0.638 0.000 1.097 5 S CA -0.514 57.380 58.200 -0.510 0.000 1.103 5 S CB 0.020 63.065 63.200 -0.259 0.000 0.992 5 S HN 0.291 nan 8.310 nan 0.000 0.469 6 F N 1.862 121.759 119.950 -0.088 0.000 2.577 6 F HA 0.491 5.018 4.527 0.000 0.000 0.318 6 F C 0.415 176.117 175.800 -0.163 0.000 1.065 6 F CA -1.176 56.770 58.000 -0.091 0.000 0.929 6 F CB 1.318 40.273 39.000 -0.075 0.000 1.237 6 F HN 0.327 nan 8.300 nan 0.000 0.468 7 N N 1.347 120.126 118.700 0.131 0.000 2.424 7 N HA 0.067 4.807 4.740 0.000 0.000 0.271 7 N C 0.553 176.093 175.510 0.050 0.000 0.985 7 N CA -0.465 52.620 53.050 0.060 0.000 0.921 7 N CB 1.157 39.696 38.487 0.087 0.000 1.149 7 N HN 0.729 nan 8.380 nan 0.000 0.492 8 Y N 3.523 123.742 120.300 -0.135 0.000 2.264 8 Y HA -0.314 4.236 4.550 0.000 0.000 0.282 8 Y C 1.635 177.654 175.900 0.198 0.000 1.204 8 Y CA 2.163 60.237 58.100 -0.043 0.000 1.228 8 Y CB -0.083 38.375 38.460 -0.003 0.000 0.971 8 Y HN 0.679 nan 8.280 nan 0.000 0.538 9 N N -1.862 116.933 118.700 0.158 0.000 2.336 9 N HA -0.026 4.715 4.740 0.000 0.000 0.189 9 N C -0.357 175.201 175.510 0.080 0.000 1.113 9 N CA 0.048 53.162 53.050 0.106 0.000 0.858 9 N CB -0.160 38.409 38.487 0.136 0.000 0.970 9 N HN 0.080 nan 8.380 nan 0.000 0.471 10 D N 3.308 123.781 120.400 0.120 0.000 2.506 10 D HA 0.026 4.666 4.640 0.000 0.000 0.234 10 D C -1.957 174.372 176.300 0.048 0.000 1.143 10 D CA -0.574 53.498 54.000 0.120 0.000 0.871 10 D CB 0.690 41.621 40.800 0.219 0.000 1.190 10 D HN 0.282 nan 8.370 nan 0.000 0.459 11 P HA -0.018 nan 4.420 nan 0.000 0.268 11 P C -0.153 177.108 177.300 -0.066 0.000 1.205 11 P CA -0.327 62.767 63.100 -0.010 0.000 0.771 11 P CB 0.646 32.352 31.700 0.011 0.000 0.858 12 V N 3.917 123.761 119.914 -0.118 0.000 2.599 12 V HA -0.083 4.037 4.120 0.000 0.000 0.300 12 V C 1.480 177.513 176.094 -0.101 0.000 1.034 12 V CA 0.755 62.937 62.300 -0.197 0.000 1.115 12 V CB -0.416 31.254 31.823 -0.255 0.000 0.934 12 V HN 0.743 nan 8.190 nan 0.000 0.485 13 N N 1.291 119.934 118.700 -0.095 0.000 2.241 13 N HA 0.121 4.861 4.740 0.000 0.000 0.238 13 N C 0.157 175.664 175.510 -0.005 0.000 1.244 13 N CA -0.168 52.861 53.050 -0.035 0.000 0.880 13 N CB 0.295 38.773 38.487 -0.015 0.000 1.179 13 N HN 0.586 nan 8.380 nan 0.000 0.513 14 D N -0.395 120.022 120.400 0.029 0.000 3.067 14 D HA -0.244 4.396 4.640 0.000 0.000 0.216 14 D C 0.870 177.267 176.300 0.161 0.000 1.162 14 D CA 1.099 55.193 54.000 0.157 0.000 0.960 14 D CB -0.485 40.322 40.800 0.012 0.000 1.129 14 D HN 0.616 nan 8.370 nan 0.000 0.408 15 R N -1.022 119.546 120.500 0.112 0.000 2.207 15 R HA 0.118 4.459 4.340 0.000 0.000 0.184 15 R C 2.249 178.684 176.300 0.224 0.000 1.280 15 R CA 1.082 57.272 56.100 0.149 0.000 1.166 15 R CB -0.335 30.013 30.300 0.080 0.000 1.116 15 R HN 0.205 nan 8.270 nan 0.000 0.494 16 T N -1.159 113.446 114.554 0.086 0.000 3.014 16 T HA 0.396 4.746 4.350 0.000 0.000 0.250 16 T C 0.834 175.399 174.700 -0.225 0.000 1.060 16 T CA 0.126 62.187 62.100 -0.066 0.000 1.040 16 T CB 0.296 69.163 68.868 -0.001 0.000 0.971 16 T HN -0.044 nan 8.240 nan 0.000 0.497 17 I N 2.431 122.873 120.570 -0.212 0.000 2.466 17 I HA 0.612 4.782 4.170 0.000 0.000 0.289 17 I C -1.189 174.723 176.117 -0.343 0.000 1.026 17 I CA -1.318 59.695 61.300 -0.479 0.000 1.078 17 I CB 1.944 39.562 38.000 -0.635 0.000 1.249 17 I HN 0.149 nan 8.210 nan 0.000 0.429 18 L N 3.882 124.844 121.223 -0.435 0.000 3.042 18 L HA 0.548 4.888 4.340 0.000 0.000 0.282 18 L C -1.816 174.713 176.870 -0.568 0.000 1.032 18 L CA -1.042 53.502 54.840 -0.494 0.000 1.001 18 L CB 0.486 42.413 42.059 -0.220 0.000 1.587 18 L HN 0.245 nan 8.230 nan 0.000 0.368 19 Y N 0.784 120.988 120.300 -0.160 0.000 2.328 19 Y HA 0.819 5.370 4.550 0.000 0.000 0.337 19 Y C -0.141 175.748 175.900 -0.018 0.000 1.008 19 Y CA -0.529 57.529 58.100 -0.068 0.000 1.129 19 Y CB 1.382 39.815 38.460 -0.045 0.000 1.185 19 Y HN 0.348 nan 8.280 nan 0.000 0.476 20 I N 3.517 124.187 120.570 0.167 0.000 2.509 20 I HA 0.371 4.542 4.170 0.000 0.000 0.293 20 I C -0.523 175.579 176.117 -0.025 0.000 1.020 20 I CA -1.083 60.251 61.300 0.057 0.000 1.088 20 I CB 2.133 40.089 38.000 -0.074 0.000 1.267 20 I HN 0.451 nan 8.210 nan 0.000 0.430 21 K N 7.523 127.793 120.400 -0.217 0.000 2.527 21 K HA 0.477 4.798 4.320 0.000 0.000 0.240 21 K C -2.669 173.782 176.600 -0.247 0.000 0.989 21 K CA -1.617 54.353 56.287 -0.529 0.000 0.985 21 K CB 1.435 33.164 32.500 -1.284 0.000 1.221 21 K HN 0.159 nan 8.250 nan 0.000 0.458 22 P HA 0.019 nan 4.420 nan 0.000 0.271 22 P C -0.036 177.228 177.300 -0.060 0.000 1.244 22 P CA -0.258 62.821 63.100 -0.035 0.000 0.793 22 P CB 0.545 32.273 31.700 0.047 0.000 0.984 23 G N -0.617 108.167 108.800 -0.027 0.000 2.636 23 G HA2 0.351 4.311 3.960 0.000 0.000 0.246 23 G HA3 0.351 4.311 3.960 0.000 0.000 0.246 23 G C 0.913 175.805 174.900 -0.013 0.000 1.216 23 G CA 0.064 45.149 45.100 -0.025 0.000 0.854 23 G HN 0.849 nan 8.290 nan 0.000 0.572 24 G N -1.514 107.278 108.800 -0.015 0.000 2.189 24 G HA2 -0.292 3.668 3.960 0.000 0.000 0.267 24 G HA3 -0.292 3.668 3.960 0.000 0.000 0.267 24 G C 0.525 175.423 174.900 -0.004 0.000 0.975 24 G CA 0.776 45.876 45.100 0.000 0.000 0.644 24 G HN 0.916 nan 8.290 nan 0.000 0.537 25 C N -1.870 117.406 119.300 -0.040 0.000 2.668 25 C HA 0.852 5.312 4.460 0.000 0.000 0.355 25 C C 1.178 176.073 174.990 -0.159 0.000 1.277 25 C CA -0.137 58.845 59.018 -0.059 0.000 1.787 25 C CB 1.980 29.703 27.740 -0.027 0.000 2.233 25 C HN 0.443 nan 8.230 nan 0.000 0.495 26 Q N -0.424 119.251 119.800 -0.209 0.000 2.215 26 Q HA 0.233 4.574 4.340 0.000 0.000 0.257 26 Q C 0.148 175.915 176.000 -0.390 0.000 0.792 26 Q CA 0.570 56.223 55.803 -0.249 0.000 0.958 26 Q CB 0.397 29.054 28.738 -0.135 0.000 1.158 26 Q HN 0.753 nan 8.270 nan 0.000 0.490 27 E N -0.717 119.178 120.200 -0.509 0.000 2.280 27 E HA 0.275 4.625 4.350 0.000 0.000 0.261 27 E C -0.902 175.116 176.600 -0.969 0.000 1.088 27 E CA -0.524 55.477 56.400 -0.665 0.000 0.915 27 E CB 0.826 30.054 29.700 -0.787 0.000 1.141 27 E HN -0.019 nan 8.360 nan 0.000 0.433 28 F N 1.503 121.121 119.950 -0.554 0.000 2.363 28 F HA 0.236 4.764 4.527 0.000 0.000 0.366 28 F C -0.755 174.916 175.800 -0.216 0.000 1.083 28 F CA -0.654 57.130 58.000 -0.360 0.000 1.176 28 F CB 0.216 39.056 39.000 -0.267 0.000 1.432 28 F HN 0.291 nan 8.300 nan 0.000 0.482 29 Y N 1.268 121.671 120.300 0.172 0.000 2.346 29 Y HA 0.184 4.734 4.550 0.000 0.000 0.330 29 Y C 0.814 176.871 175.900 0.261 0.000 1.178 29 Y CA -0.964 57.262 58.100 0.209 0.000 1.331 29 Y CB 0.491 39.031 38.460 0.132 0.000 1.253 29 Y HN 0.316 nan 8.280 nan 0.000 0.529 30 K N 1.800 122.458 120.400 0.430 0.000 2.412 30 K HA 0.258 4.578 4.320 0.000 0.000 0.281 30 K C -0.634 175.957 176.600 -0.014 0.000 1.027 30 K CA 0.177 56.485 56.287 0.035 0.000 0.989 30 K CB 0.303 32.745 32.500 -0.097 0.000 0.935 30 K HN 0.766 nan 8.250 nan 0.000 0.475 31 S N 2.583 118.095 115.700 -0.314 0.000 2.634 31 S HA 0.617 5.087 4.470 0.000 0.000 0.296 31 S C -1.326 172.929 174.600 -0.574 0.000 1.104 31 S CA -0.707 57.413 58.200 -0.132 0.000 0.920 31 S CB 0.821 64.088 63.200 0.113 0.000 1.111 31 S HN 0.438 nan 8.310 nan 0.000 0.493 32 F N 1.562 121.634 119.950 0.204 0.000 2.539 32 F HA 0.402 4.929 4.527 0.000 0.000 0.318 32 F C 0.211 175.853 175.800 -0.262 0.000 1.135 32 F CA -0.923 57.004 58.000 -0.122 0.000 0.915 32 F CB 1.205 40.117 39.000 -0.146 0.000 1.176 32 F HN 0.414 nan 8.300 nan 0.000 0.440 33 N N 3.285 121.566 118.700 -0.697 0.000 2.739 33 N HA 0.072 4.812 4.740 0.000 0.000 0.266 33 N C 1.103 176.437 175.510 -0.295 0.000 1.168 33 N CA 0.057 52.404 53.050 -1.171 0.000 1.055 33 N CB 0.095 37.637 38.487 -1.575 0.000 1.393 33 N HN 0.698 nan 8.380 nan 0.000 0.514 34 I N 2.727 123.181 120.570 -0.194 0.000 2.248 34 I HA -0.125 4.045 4.170 0.000 0.000 0.248 34 I C 0.671 176.705 176.117 -0.139 0.000 1.107 34 I CA 1.589 62.804 61.300 -0.141 0.000 1.373 34 I CB -0.077 37.666 38.000 -0.428 0.000 1.055 34 I HN 0.688 nan 8.210 nan 0.000 0.418 35 M N -2.334 117.173 119.600 -0.156 0.000 2.833 35 M HA 0.289 4.769 4.480 0.000 0.000 0.270 35 M C -0.226 176.020 176.300 -0.091 0.000 1.209 35 M CA -1.062 54.194 55.300 -0.074 0.000 0.826 35 M CB 1.085 33.706 32.600 0.035 0.000 1.657 35 M HN -0.258 nan 8.290 nan 0.000 0.492 36 K N 2.048 122.423 120.400 -0.041 0.000 2.401 36 K HA -0.107 4.213 4.320 0.000 0.000 0.267 36 K C -0.370 176.241 176.600 0.018 0.000 1.140 36 K CA 1.280 57.557 56.287 -0.017 0.000 1.199 36 K CB -0.350 32.151 32.500 0.002 0.000 0.822 36 K HN 0.806 nan 8.250 nan 0.000 0.488 37 N N 1.753 120.483 118.700 0.050 0.000 2.741 37 N HA -0.224 4.516 4.740 0.000 0.000 0.251 37 N C -1.013 174.614 175.510 0.194 0.000 1.112 37 N CA 1.453 54.602 53.050 0.165 0.000 0.750 37 N CB -1.146 37.419 38.487 0.130 0.000 1.119 37 N HN 0.518 nan 8.380 nan 0.000 0.561 38 I N -0.408 120.185 120.570 0.038 0.000 2.533 38 I HA 0.401 4.572 4.170 0.000 0.000 0.290 38 I C -0.606 175.431 176.117 -0.132 0.000 1.056 38 I CA -0.694 60.662 61.300 0.094 0.000 1.057 38 I CB 1.229 39.300 38.000 0.118 0.000 1.240 38 I HN -0.122 nan 8.210 nan 0.000 0.423 39 W N 6.228 127.579 121.300 0.085 0.000 2.761 39 W HA 0.644 5.304 4.660 0.000 0.000 0.340 39 W C -0.601 175.983 176.519 0.108 0.000 1.072 39 W CA -0.424 56.970 57.345 0.082 0.000 1.215 39 W CB 1.365 30.864 29.460 0.065 0.000 1.420 39 W HN 0.113 nan 8.180 nan 0.000 0.519 40 I N 4.175 124.942 120.570 0.328 0.000 2.339 40 I HA 0.348 4.519 4.170 0.000 0.000 0.290 40 I C -0.431 175.950 176.117 0.440 0.000 0.994 40 I CA -0.779 60.710 61.300 0.314 0.000 1.191 40 I CB 0.823 38.934 38.000 0.184 0.000 1.343 40 I HN 0.209 nan 8.210 nan 0.000 0.458 41 I N 8.549 129.353 120.570 0.391 0.000 2.371 41 I HA 0.265 4.435 4.170 0.000 0.000 0.282 41 I C -2.185 174.106 176.117 0.289 0.000 1.031 41 I CA -1.786 59.718 61.300 0.340 0.000 1.180 41 I CB 1.287 39.422 38.000 0.225 0.000 1.336 41 I HN 0.252 nan 8.210 nan 0.000 0.467 42 P HA 0.064 nan 4.420 nan 0.000 0.238 42 P C -0.749 176.450 177.300 -0.168 0.000 1.729 42 P CA 0.549 63.758 63.100 0.182 0.000 1.055 42 P CB -0.017 31.860 31.700 0.296 0.000 1.980 43 E N 0.992 120.998 120.200 -0.324 0.000 2.390 43 E HA 0.310 4.660 4.350 0.000 0.000 0.277 43 E C -0.215 176.122 176.600 -0.438 0.000 0.939 43 E CA -0.955 55.166 56.400 -0.464 0.000 0.769 43 E CB 1.513 30.772 29.700 -0.736 0.000 1.251 43 E HN 0.055 nan 8.360 nan 0.000 0.450 44 R N 1.667 121.927 120.500 -0.399 0.000 2.449 44 R HA 0.115 4.455 4.340 0.000 0.000 0.296 44 R C 0.296 176.526 176.300 -0.117 0.000 1.047 44 R CA -0.343 55.627 56.100 -0.217 0.000 1.018 44 R CB -0.215 29.967 30.300 -0.196 0.000 0.962 44 R HN 0.358 nan 8.270 nan 0.000 0.428 45 N N 3.098 121.814 118.700 0.026 0.000 2.406 45 N HA -0.054 4.687 4.740 0.000 0.000 0.274 45 N C 1.015 176.659 175.510 0.224 0.000 1.249 45 N CA 0.004 53.100 53.050 0.077 0.000 0.951 45 N CB 0.644 39.186 38.487 0.092 0.000 1.241 45 N HN 0.448 nan 8.380 nan 0.000 0.485 46 V N 2.580 122.586 119.914 0.154 0.000 3.406 46 V HA 0.242 4.362 4.120 0.000 0.000 0.263 46 V C 1.127 177.330 176.094 0.182 0.000 1.172 46 V CA 0.006 62.448 62.300 0.237 0.000 1.140 46 V CB -0.694 31.163 31.823 0.055 0.000 0.784 46 V HN 0.442 nan 8.190 nan 0.000 0.467 47 I N 3.221 123.866 120.570 0.125 0.000 2.996 47 I HA 0.232 4.402 4.170 0.000 0.000 0.310 47 I C 1.568 177.733 176.117 0.080 0.000 1.225 47 I CA 1.728 63.081 61.300 0.088 0.000 1.442 47 I CB -0.479 37.565 38.000 0.073 0.000 1.334 47 I HN 0.550 nan 8.210 nan 0.000 0.550 48 G N 3.529 112.367 108.800 0.063 0.000 2.198 48 G HA2 -0.254 3.706 3.960 0.000 0.000 0.260 48 G HA3 -0.254 3.706 3.960 0.000 0.000 0.260 48 G C 0.204 175.137 174.900 0.054 0.000 1.025 48 G CA 0.482 45.611 45.100 0.048 0.000 0.769 48 G HN 0.920 nan 8.290 nan 0.000 0.507 49 T N -4.183 110.426 114.554 0.092 0.000 2.598 49 T HA 0.841 5.191 4.350 0.000 0.000 0.254 49 T C -0.267 174.501 174.700 0.114 0.000 0.889 49 T CA 0.210 62.377 62.100 0.112 0.000 1.091 49 T CB 2.668 71.678 68.868 0.237 0.000 1.437 49 T HN 0.748 nan 8.240 nan 0.000 0.542 50 T N 1.801 116.450 114.554 0.158 0.000 3.767 50 T HA 0.422 4.772 4.350 0.000 0.000 0.360 50 T C -2.465 172.343 174.700 0.179 0.000 1.181 50 T CA -0.643 61.528 62.100 0.118 0.000 1.110 50 T CB 1.615 70.519 68.868 0.060 0.000 1.201 50 T HN 0.341 nan 8.240 nan 0.000 0.474 51 P HA -0.276 nan 4.420 nan 0.000 0.226 51 P C 1.323 178.721 177.300 0.164 0.000 1.154 51 P CA 1.638 64.811 63.100 0.121 0.000 0.901 51 P CB 0.238 31.955 31.700 0.028 0.000 0.788 52 Q N -1.105 118.753 119.800 0.096 0.000 2.124 52 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 52 Q C 1.864 177.887 176.000 0.039 0.000 0.977 52 Q CA 1.554 57.386 55.803 0.049 0.000 0.850 52 Q CB -0.893 27.851 28.738 0.010 0.000 0.901 52 Q HN 0.385 nan 8.270 nan 0.000 0.429 53 D N -0.162 120.272 120.400 0.057 0.000 2.149 53 D HA -0.138 4.502 4.640 0.000 0.000 0.198 53 D C 0.324 176.576 176.300 -0.081 0.000 0.990 53 D CA 0.825 54.797 54.000 -0.048 0.000 0.839 53 D CB -0.216 40.531 40.800 -0.088 0.000 0.948 53 D HN 0.129 nan 8.370 nan 0.000 0.460 67 Y N 0.238 119.793 120.300 -1.241 0.000 2.479 67 Y HA 0.725 5.275 4.550 0.000 0.000 0.338 67 Y C -2.273 173.084 175.900 -0.905 0.000 1.055 67 Y CA -1.218 56.291 58.100 -0.984 0.000 1.023 67 Y CB 1.410 39.055 38.460 -1.357 0.000 1.287 67 Y HN 0.848 nan 8.280 nan 0.000 0.447 68 Y N 3.575 123.383 120.300 -0.820 0.000 2.462 68 Y HA 0.554 5.105 4.550 0.000 0.000 0.346 68 Y C -0.814 174.601 175.900 -0.809 0.000 0.976 68 Y CA -0.871 56.823 58.100 -0.676 0.000 1.044 68 Y CB 2.133 40.372 38.460 -0.368 0.000 1.230 68 Y HN 0.551 nan 8.280 nan 0.000 0.455 69 D N 3.017 123.198 120.400 -0.366 0.000 2.369 69 D HA 0.229 4.869 4.640 0.000 0.000 0.212 69 D C -2.601 173.695 176.300 -0.008 0.000 1.326 69 D CA -1.664 52.195 54.000 -0.235 0.000 0.933 69 D CB 2.080 42.674 40.800 -0.344 0.000 1.516 69 D HN 0.141 nan 8.370 nan 0.000 0.557 70 P HA 0.030 nan 4.420 nan 0.000 0.223 70 P C 0.755 178.070 177.300 0.025 0.000 1.151 70 P CA 0.561 63.705 63.100 0.074 0.000 0.787 70 P CB 0.338 32.068 31.700 0.050 0.000 0.788 71 N N -1.857 116.864 118.700 0.036 0.000 2.461 71 N HA -0.062 4.678 4.740 0.000 0.000 0.188 71 N C 0.158 175.707 175.510 0.066 0.000 1.134 71 N CA 0.133 53.201 53.050 0.030 0.000 0.878 71 N CB -0.348 38.164 38.487 0.041 0.000 0.972 71 N HN 0.253 nan 8.380 nan 0.000 0.456 72 Y N 1.826 122.102 120.300 -0.040 0.000 2.402 72 Y HA 0.197 4.747 4.550 0.000 0.000 0.333 72 Y C 0.913 176.759 175.900 -0.089 0.000 1.076 72 Y CA -0.506 57.572 58.100 -0.035 0.000 1.299 72 Y CB 0.129 38.581 38.460 -0.014 0.000 1.197 72 Y HN 0.035 nan 8.280 nan 0.000 0.517 73 L N 5.875 126.712 121.223 -0.644 0.000 3.487 73 L HA -0.315 4.025 4.340 0.000 0.000 0.450 73 L C 0.264 176.901 176.870 -0.389 0.000 1.290 73 L CA 0.280 54.717 54.840 -0.672 0.000 0.874 73 L CB -0.646 40.826 42.059 -0.977 0.000 1.804 73 L HN 0.741 nan 8.230 nan 0.000 0.831 74 Q N -1.128 118.523 119.800 -0.248 0.000 2.471 74 Q HA 0.198 4.538 4.340 0.000 0.000 0.241 74 Q C 1.250 177.166 176.000 -0.140 0.000 0.886 74 Q CA 1.086 56.785 55.803 -0.174 0.000 0.953 74 Q CB 0.543 29.212 28.738 -0.116 0.000 1.108 74 Q HN 0.694 nan 8.270 nan 0.000 0.575 75 S N 0.855 116.479 115.700 -0.126 0.000 2.614 75 S HA 0.117 4.587 4.470 0.000 0.000 0.265 75 S C 0.440 174.950 174.600 -0.151 0.000 1.303 75 S CA -0.291 57.852 58.200 -0.095 0.000 1.000 75 S CB 1.025 64.191 63.200 -0.057 0.000 0.935 75 S HN -0.075 nan 8.310 nan 0.000 0.551 76 D N 0.261 120.600 120.400 -0.102 0.000 2.312 76 D HA 0.049 4.689 4.640 0.000 0.000 0.211 76 D C 1.608 177.824 176.300 -0.139 0.000 0.964 76 D CA 0.820 54.736 54.000 -0.141 0.000 0.877 76 D CB -0.003 40.828 40.800 0.051 0.000 0.924 76 D HN 0.758 nan 8.370 nan 0.000 0.515 77 E N 0.290 120.444 120.200 -0.075 0.000 2.276 77 E HA 0.003 4.354 4.350 0.000 0.000 0.193 77 E C 1.529 178.089 176.600 -0.068 0.000 0.983 77 E CA 0.563 56.939 56.400 -0.040 0.000 0.861 77 E CB 0.160 29.858 29.700 -0.004 0.000 0.817 77 E HN 0.214 nan 8.360 nan 0.000 0.485 78 E N 0.230 120.368 120.200 -0.103 0.000 2.106 78 E HA -0.138 4.212 4.350 0.000 0.000 0.192 78 E C 1.767 178.272 176.600 -0.160 0.000 0.984 78 E CA 0.915 57.251 56.400 -0.107 0.000 0.806 78 E CB 0.081 29.696 29.700 -0.141 0.000 0.750 78 E HN 0.162 nan 8.360 nan 0.000 0.458 79 K N 0.635 120.861 120.400 -0.291 0.000 2.097 79 K HA -0.159 4.161 4.320 0.000 0.000 0.205 79 K C 1.859 178.357 176.600 -0.170 0.000 1.050 79 K CA 1.449 57.524 56.287 -0.354 0.000 0.938 79 K CB -0.079 31.922 32.500 -0.832 0.000 0.718 79 K HN 0.025 nan 8.250 nan 0.000 0.442 80 D N 0.817 121.116 120.400 -0.168 0.000 2.178 80 D HA -0.163 4.477 4.640 0.000 0.000 0.201 80 D C 2.000 178.306 176.300 0.009 0.000 0.980 80 D CA 0.977 54.969 54.000 -0.012 0.000 0.842 80 D CB 0.177 41.000 40.800 0.037 0.000 0.948 80 D HN 0.061 nan 8.370 nan 0.000 0.472 81 R N -0.908 119.603 120.500 0.018 0.000 2.066 81 R HA -0.150 4.191 4.340 0.000 0.000 0.232 81 R C 2.179 178.523 176.300 0.073 0.000 1.131 81 R CA 1.177 57.302 56.100 0.042 0.000 0.955 81 R CB -0.625 29.710 30.300 0.058 0.000 0.851 81 R HN 0.263 nan 8.270 nan 0.000 0.432 82 F N 1.481 121.396 119.950 -0.058 0.000 2.091 82 F HA -0.259 4.268 4.527 0.000 0.000 0.299 82 F C 1.968 177.751 175.800 -0.027 0.000 1.103 82 F CA 1.614 59.588 58.000 -0.043 0.000 1.228 82 F CB -0.561 38.387 39.000 -0.088 0.000 0.984 82 F HN 0.125 nan 8.300 nan 0.000 0.477 83 L N 0.912 122.139 121.223 0.007 0.000 2.012 83 L HA -0.216 4.124 4.340 0.000 0.000 0.210 83 L C 2.187 178.962 176.870 -0.158 0.000 1.073 83 L CA 2.002 56.769 54.840 -0.121 0.000 0.748 83 L CB -0.979 41.013 42.059 -0.111 0.000 0.891 83 L HN -0.011 nan 8.230 nan 0.000 0.431 84 K N -0.457 119.887 120.400 -0.094 0.000 2.148 84 K HA -0.011 4.310 4.320 0.000 0.000 0.204 84 K C 1.982 178.538 176.600 -0.072 0.000 1.050 84 K CA 1.479 57.724 56.287 -0.071 0.000 0.942 84 K CB -0.299 32.181 32.500 -0.033 0.000 0.724 84 K HN 0.380 nan 8.250 nan 0.000 0.446 85 I N -0.337 120.170 120.570 -0.106 0.000 2.163 85 I HA -0.252 3.918 4.170 0.000 0.000 0.240 85 I C 1.832 177.895 176.117 -0.090 0.000 1.081 85 I CA 0.961 62.200 61.300 -0.102 0.000 1.353 85 I CB -0.233 37.690 38.000 -0.129 0.000 1.054 85 I HN -0.111 nan 8.210 nan 0.000 0.407 86 V N 0.494 120.277 119.914 -0.218 0.000 2.407 86 V HA -0.272 3.848 4.120 0.000 0.000 0.248 86 V C 2.445 178.569 176.094 0.049 0.000 1.055 86 V CA 2.369 64.631 62.300 -0.062 0.000 1.049 86 V CB -1.033 30.608 31.823 -0.304 0.000 0.662 86 V HN 0.475 nan 8.190 nan 0.000 0.455 87 T N -0.685 113.821 114.554 -0.080 0.000 2.867 87 T HA -0.187 4.164 4.350 0.000 0.000 0.268 87 T C 1.931 176.662 174.700 0.052 0.000 1.057 87 T CA 1.543 63.604 62.100 -0.065 0.000 1.136 87 T CB -0.118 68.685 68.868 -0.108 0.000 0.874 87 T HN 0.482 nan 8.240 nan 0.000 0.466 88 K N 0.856 121.290 120.400 0.056 0.000 2.062 88 K HA 0.074 4.395 4.320 0.000 0.000 0.205 88 K C 2.172 178.865 176.600 0.155 0.000 1.051 88 K CA 0.900 57.240 56.287 0.087 0.000 0.941 88 K CB -0.188 32.357 32.500 0.075 0.000 0.719 88 K HN 0.282 nan 8.250 nan 0.000 0.440 89 I N 0.548 121.236 120.570 0.196 0.000 2.361 89 I HA -0.238 3.932 4.170 0.000 0.000 0.251 89 I C 1.796 178.030 176.117 0.195 0.000 1.133 89 I CA 0.961 62.391 61.300 0.217 0.000 1.413 89 I CB -0.194 37.963 38.000 0.261 0.000 1.073 89 I HN 0.112 nan 8.210 nan 0.000 0.424 90 F N 1.257 121.220 119.950 0.022 0.000 2.113 90 F HA -0.159 4.368 4.527 0.000 0.000 0.297 90 F C 2.427 178.236 175.800 0.014 0.000 1.103 90 F CA 1.258 59.260 58.000 0.004 0.000 1.248 90 F CB -0.749 38.247 39.000 -0.007 0.000 0.999 90 F HN 0.095 nan 8.300 nan 0.000 0.475 91 N N 0.160 118.982 118.700 0.203 0.000 2.205 91 N HA -0.216 4.524 4.740 0.000 0.000 0.186 91 N C 2.059 177.624 175.510 0.091 0.000 1.015 91 N CA 1.118 54.234 53.050 0.110 0.000 0.862 91 N CB -0.342 38.187 38.487 0.070 0.000 0.986 91 N HN 0.279 nan 8.380 nan 0.000 0.429 92 R N 0.922 121.483 120.500 0.101 0.000 2.062 92 R HA 0.075 4.415 4.340 0.000 0.000 0.229 92 R C 2.264 178.675 176.300 0.185 0.000 1.128 92 R CA 0.793 56.958 56.100 0.108 0.000 0.960 92 R CB -0.147 30.204 30.300 0.085 0.000 0.855 92 R HN 0.126 nan 8.270 nan 0.000 0.432 93 I N 0.947 121.574 120.570 0.096 0.000 2.252 93 I HA -0.245 3.925 4.170 0.000 0.000 0.245 93 I C 2.089 178.299 176.117 0.155 0.000 1.102 93 I CA 1.375 62.749 61.300 0.124 0.000 1.385 93 I CB -0.466 37.440 38.000 -0.157 0.000 1.064 93 I HN 0.322 nan 8.210 nan 0.000 0.414 94 N N 1.504 120.246 118.700 0.071 0.000 2.106 94 N HA -0.179 4.561 4.740 0.000 0.000 0.188 94 N C 1.444 176.978 175.510 0.040 0.000 1.029 94 N CA 1.688 54.769 53.050 0.052 0.000 0.848 94 N CB -0.287 38.236 38.487 0.061 0.000 1.007 94 N HN 0.305 nan 8.380 nan 0.000 0.423 95 N N -0.285 118.441 118.700 0.045 0.000 2.443 95 N HA -0.130 4.610 4.740 0.000 0.000 0.184 95 N C -0.140 175.352 175.510 -0.029 0.000 1.037 95 N CA 0.082 53.138 53.050 0.010 0.000 0.896 95 N CB -0.203 38.291 38.487 0.013 0.000 0.959 95 N HN 0.302 nan 8.380 nan 0.000 0.442 96 N N 1.701 120.378 118.700 -0.038 0.000 2.472 96 N HA -0.004 4.736 4.740 0.000 0.000 0.277 96 N C 1.043 176.452 175.510 -0.168 0.000 1.081 96 N CA -0.238 52.682 53.050 -0.217 0.000 0.973 96 N CB 1.099 39.225 38.487 -0.602 0.000 1.105 96 N HN -0.029 nan 8.380 nan 0.000 0.470 97 L N 3.023 124.144 121.223 -0.170 0.000 1.997 97 L HA -0.223 4.118 4.340 0.000 0.000 0.216 97 L C 1.864 178.695 176.870 -0.066 0.000 1.074 97 L CA 1.848 56.627 54.840 -0.101 0.000 0.763 97 L CB -1.123 40.877 42.059 -0.098 0.000 0.890 97 L HN 0.588 nan 8.230 nan 0.000 0.434 98 S N -0.741 114.898 115.700 -0.102 0.000 2.453 98 S HA -0.048 4.422 4.470 0.000 0.000 0.231 98 S C 1.837 176.499 174.600 0.104 0.000 1.005 98 S CA 0.764 58.972 58.200 0.012 0.000 0.949 98 S CB -0.269 62.929 63.200 -0.002 0.000 0.774 98 S HN 0.637 nan 8.310 nan 0.000 0.510 99 G N 1.536 110.382 108.800 0.078 0.000 2.396 99 G HA2 0.068 4.028 3.960 0.000 0.000 0.214 99 G HA3 0.068 4.028 3.960 0.000 0.000 0.214 99 G C 1.429 176.355 174.900 0.044 0.000 1.166 99 G CA 0.641 45.842 45.100 0.169 0.000 0.793 99 G HN 0.531 nan 8.290 nan 0.000 0.533 100 G N 1.294 110.110 108.800 0.028 0.000 2.446 100 G HA2 -0.206 3.755 3.960 0.000 0.000 0.217 100 G HA3 -0.206 3.755 3.960 0.000 0.000 0.217 100 G C 1.770 176.674 174.900 0.007 0.000 1.168 100 G CA 0.885 45.991 45.100 0.010 0.000 0.771 100 G HN 0.424 nan 8.290 nan 0.000 0.551 101 I N 0.103 120.697 120.570 0.040 0.000 2.208 101 I HA -0.163 4.007 4.170 0.000 0.000 0.245 101 I C 2.570 178.698 176.117 0.019 0.000 1.097 101 I CA 0.650 61.999 61.300 0.083 0.000 1.363 101 I CB -0.212 37.890 38.000 0.170 0.000 1.051 101 I HN 0.169 nan 8.210 nan 0.000 0.413 102 L N 0.578 121.744 121.223 -0.095 0.000 2.079 102 L HA -0.186 4.154 4.340 0.000 0.000 0.210 102 L C 2.199 178.888 176.870 -0.301 0.000 1.081 102 L CA 1.852 56.398 54.840 -0.491 0.000 0.752 102 L CB -0.457 41.311 42.059 -0.486 0.000 0.896 102 L HN 0.163 nan 8.230 nan 0.000 0.433 103 L N -1.299 119.832 121.223 -0.154 0.000 2.131 103 L HA -0.081 4.260 4.340 0.000 0.000 0.206 103 L C 2.583 179.428 176.870 -0.043 0.000 1.087 103 L CA 0.656 55.439 54.840 -0.094 0.000 0.767 103 L CB -0.657 41.371 42.059 -0.051 0.000 0.917 103 L HN 0.231 nan 8.230 nan 0.000 0.441 104 E N 0.270 120.456 120.200 -0.024 0.000 2.051 104 E HA -0.199 4.151 4.350 0.000 0.000 0.192 104 E C 2.118 178.725 176.600 0.011 0.000 0.991 104 E CA 0.986 57.389 56.400 0.005 0.000 0.799 104 E CB 0.011 29.723 29.700 0.020 0.000 0.748 104 E HN 0.360 nan 8.360 nan 0.000 0.449 105 E N 0.685 120.883 120.200 -0.003 0.000 2.070 105 E HA -0.169 4.181 4.350 0.000 0.000 0.197 105 E C 2.426 179.053 176.600 0.045 0.000 1.004 105 E CA 0.639 57.056 56.400 0.028 0.000 0.805 105 E CB -0.389 29.290 29.700 -0.036 0.000 0.744 105 E HN 0.278 nan 8.360 nan 0.000 0.451 106 L N 1.118 122.327 121.223 -0.023 0.000 2.017 106 L HA -0.194 4.146 4.340 0.000 0.000 0.208 106 L C 2.609 179.502 176.870 0.039 0.000 1.073 106 L CA 1.609 56.453 54.840 0.008 0.000 0.745 106 L CB -0.564 41.475 42.059 -0.034 0.000 0.894 106 L HN 0.142 nan 8.230 nan 0.000 0.432 107 S N -0.765 114.953 115.700 0.030 0.000 2.469 107 S HA -0.163 4.307 4.470 0.000 0.000 0.238 107 S C 1.520 176.133 174.600 0.021 0.000 0.998 107 S CA 0.913 59.133 58.200 0.035 0.000 0.957 107 S CB -0.222 62.993 63.200 0.026 0.000 0.764 107 S HN 0.422 nan 8.310 nan 0.000 0.514 108 K N 0.626 121.038 120.400 0.021 0.000 2.478 108 K HA 0.411 4.731 4.320 0.000 0.000 0.205 108 K C 0.182 176.764 176.600 -0.030 0.000 1.033 108 K CA 0.302 56.585 56.287 -0.007 0.000 1.091 108 K CB 0.827 33.328 32.500 0.002 0.000 0.844 108 K HN 0.355 nan 8.250 nan 0.000 0.507 109 A N 1.602 124.414 122.820 -0.015 0.000 3.163 109 A HA 0.155 4.476 4.320 0.000 0.000 0.283 109 A C -0.580 176.936 177.584 -0.113 0.000 1.412 109 A CA -0.570 51.384 52.037 -0.138 0.000 1.053 109 A CB -0.621 18.411 19.000 0.053 0.000 1.082 109 A HN 0.187 nan 8.150 nan 0.000 0.639 110 N N 2.929 121.598 118.700 -0.052 0.000 2.411 110 N HA 0.182 4.922 4.740 0.000 0.000 0.265 110 N C -2.556 173.077 175.510 0.205 0.000 1.266 110 N CA -0.608 52.490 53.050 0.079 0.000 0.889 110 N CB 0.308 38.837 38.487 0.069 0.000 1.069 110 N HN 0.366 nan 8.380 nan 0.000 0.476 111 P HA -0.079 nan 4.420 nan 0.000 0.268 111 P C -0.509 176.998 177.300 0.344 0.000 1.205 111 P CA -0.111 63.138 63.100 0.247 0.000 0.771 111 P CB 0.360 32.167 31.700 0.179 0.000 0.858 112 Y N 2.919 123.324 120.300 0.175 0.000 2.578 112 Y HA 0.014 4.564 4.550 0.001 0.000 0.339 112 Y C 0.763 176.556 175.900 -0.178 0.000 1.231 112 Y CA 0.150 58.115 58.100 -0.226 0.000 1.461 112 Y CB 0.146 38.549 38.460 -0.094 0.000 1.323 112 Y HN 0.201 nan 8.280 nan 0.000 0.590 113 L N 6.864 127.356 121.223 -1.218 0.000 2.423 113 L HA 0.375 4.715 4.340 0.000 0.000 0.249 113 L C 0.541 177.069 176.870 -0.570 0.000 1.276 113 L CA 0.284 54.683 54.840 -0.735 0.000 1.199 113 L CB -1.325 40.246 42.059 -0.814 0.000 1.407 113 L HN 0.912 nan 8.230 nan 0.000 0.410 114 G N 1.402 110.029 108.800 -0.288 0.000 2.353 114 G HA2 0.154 4.114 3.960 0.000 0.000 0.308 114 G HA3 0.154 4.114 3.960 0.000 0.000 0.308 114 G C -1.681 172.939 174.900 -0.467 0.000 1.418 114 G CA -0.616 44.383 45.100 -0.169 0.000 0.966 114 G HN 0.514 nan 8.290 nan 0.000 0.638 115 N N -1.831 116.429 118.700 -0.733 0.000 3.439 115 N HA 0.403 5.143 4.740 0.000 0.000 0.313 115 N C 0.126 175.182 175.510 -0.757 0.000 1.598 115 N CA -0.219 51.924 53.050 -1.511 0.000 0.830 115 N CB 0.292 38.408 38.487 -0.618 0.000 1.849 115 N HN 0.265 nan 8.380 nan 0.000 0.598 116 D N -0.790 119.381 120.400 -0.382 0.000 2.309 116 D HA -0.076 4.564 4.640 0.000 0.000 0.212 116 D C 0.069 176.192 176.300 -0.294 0.000 0.968 116 D CA 1.171 55.076 54.000 -0.159 0.000 0.882 116 D CB -0.359 40.373 40.800 -0.115 0.000 0.918 116 D HN 0.538 nan 8.370 nan 0.000 0.503 117 N N -0.517 117.933 118.700 -0.417 0.000 2.254 117 N HA -0.016 4.724 4.740 0.000 0.000 0.190 117 N C 0.252 175.574 175.510 -0.313 0.000 1.107 117 N CA 0.062 52.889 53.050 -0.371 0.000 0.869 117 N CB 0.752 38.966 38.487 -0.455 0.000 0.983 117 N HN 0.059 nan 8.380 nan 0.000 0.487 118 T N -0.559 113.795 114.554 -0.333 0.000 2.943 118 T HA 0.405 4.755 4.350 0.000 0.000 0.284 118 T C -2.773 171.825 174.700 -0.171 0.000 1.015 118 T CA -2.101 59.810 62.100 -0.315 0.000 1.042 118 T CB 1.843 70.440 68.868 -0.452 0.000 1.055 118 T HN -0.181 nan 8.240 nan 0.000 0.500 119 P HA 0.222 nan 4.420 nan 0.000 0.271 119 P C -0.050 177.233 177.300 -0.028 0.000 1.216 119 P CA -0.226 62.838 63.100 -0.060 0.000 0.771 119 P CB 0.773 32.446 31.700 -0.044 0.000 0.864 120 D N 2.266 122.659 120.400 -0.011 0.000 2.219 120 D HA -0.136 4.504 4.640 0.000 0.000 0.205 120 D C 1.169 177.468 176.300 -0.002 0.000 0.970 120 D CA 1.336 55.347 54.000 0.019 0.000 0.851 120 D CB -0.586 40.228 40.800 0.023 0.000 0.943 120 D HN 0.573 nan 8.370 nan 0.000 0.488 121 N N 0.941 119.628 118.700 -0.021 0.000 2.626 121 N HA -0.142 4.599 4.740 0.000 0.000 0.193 121 N C 0.090 175.553 175.510 -0.079 0.000 1.213 121 N CA 0.251 53.276 53.050 -0.042 0.000 0.914 121 N CB -0.176 38.294 38.487 -0.029 0.000 0.994 121 N HN 0.337 nan 8.380 nan 0.000 0.447 122 Q N -2.206 117.539 119.800 -0.092 0.000 2.666 122 Q HA 0.248 4.588 4.340 0.000 0.000 0.276 122 Q C -1.509 174.452 176.000 -0.065 0.000 0.952 122 Q CA -0.981 54.742 55.803 -0.134 0.000 0.850 122 Q CB 0.189 28.896 28.738 -0.052 0.000 1.512 122 Q HN -0.113 nan 8.270 nan 0.000 0.395 123 F N 1.402 121.323 119.950 -0.049 0.000 2.496 123 F HA 0.330 4.857 4.527 0.000 0.000 0.344 123 F C 0.405 176.154 175.800 -0.084 0.000 1.155 123 F CA 0.480 58.404 58.000 -0.128 0.000 1.302 123 F CB 0.465 39.358 39.000 -0.179 0.000 1.159 123 F HN 0.687 nan 8.300 nan 0.000 0.595 124 H N 2.356 121.423 119.070 -0.004 0.000 2.589 124 H HA 0.611 5.167 4.556 0.000 0.000 0.351 124 H C -1.182 174.078 175.328 -0.112 0.000 1.074 124 H CA -0.598 55.411 56.048 -0.065 0.000 1.203 124 H CB 0.935 30.646 29.762 -0.085 0.000 1.558 124 H HN 0.472 nan 8.280 nan 0.000 0.522 125 I N 5.167 125.345 120.570 -0.655 0.000 2.378 125 I HA 0.564 4.735 4.170 0.000 0.000 0.291 125 I C 0.525 176.327 176.117 -0.524 0.000 0.992 125 I CA -0.293 60.745 61.300 -0.437 0.000 1.154 125 I CB 1.648 39.481 38.000 -0.279 0.000 1.315 125 I HN 0.763 nan 8.210 nan 0.000 0.448 126 G N 3.520 112.196 108.800 -0.208 0.000 2.911 126 G HA2 0.193 4.153 3.960 0.000 0.000 0.299 126 G HA3 0.193 4.153 3.960 0.000 0.000 0.299 126 G C -0.215 174.680 174.900 -0.008 0.000 1.283 126 G CA -0.225 44.841 45.100 -0.057 0.000 0.805 126 G HN 0.452 nan 8.290 nan 0.000 0.548 127 D N 0.133 120.552 120.400 0.031 0.000 2.348 127 D HA 0.036 4.676 4.640 0.000 0.000 0.216 127 D C 2.270 178.593 176.300 0.039 0.000 0.970 127 D CA 1.028 55.043 54.000 0.025 0.000 0.889 127 D CB 0.282 41.100 40.800 0.030 0.000 0.912 127 D HN 0.351 nan 8.370 nan 0.000 0.524 128 A N 0.507 123.363 122.820 0.060 0.000 2.072 128 A HA -0.025 4.295 4.320 0.000 0.000 0.216 128 A C 2.164 179.787 177.584 0.064 0.000 1.156 128 A CA 1.151 53.232 52.037 0.073 0.000 0.701 128 A CB 0.110 19.169 19.000 0.100 0.000 0.816 128 A HN 0.238 nan 8.150 nan 0.000 0.458 129 S N -2.232 113.490 115.700 0.037 0.000 2.549 129 S HA 0.677 5.147 4.470 0.000 0.000 0.225 129 S C 0.584 175.187 174.600 0.004 0.000 1.039 129 S CA 0.438 58.653 58.200 0.025 0.000 0.942 129 S CB 0.105 63.300 63.200 -0.009 0.000 0.881 129 S HN 0.998 nan 8.310 nan 0.000 0.503 130 A N 1.123 123.933 122.820 -0.016 0.000 2.530 130 A HA 0.894 5.214 4.320 0.000 0.000 0.288 130 A C -0.961 176.599 177.584 -0.039 0.000 1.172 130 A CA -0.469 51.548 52.037 -0.034 0.000 0.733 130 A CB 1.511 20.477 19.000 -0.057 0.000 1.320 130 A HN 1.116 nan 8.150 nan 0.000 0.419 131 V N -2.186 117.690 119.914 -0.063 0.000 3.012 131 V HA 0.621 4.741 4.120 0.000 0.000 0.307 131 V C -0.724 175.324 176.094 -0.077 0.000 1.166 131 V CA -0.902 61.355 62.300 -0.070 0.000 0.974 131 V CB 1.377 33.150 31.823 -0.083 0.000 1.040 131 V HN 0.932 nan 8.190 nan 0.000 0.428 132 E N 3.340 123.512 120.200 -0.045 0.000 2.392 132 E HA 0.549 4.899 4.350 0.000 0.000 0.264 132 E C -0.300 176.356 176.600 0.094 0.000 1.024 132 E CA 0.122 56.541 56.400 0.031 0.000 0.903 132 E CB 1.283 31.052 29.700 0.114 0.000 0.963 132 E HN 0.776 nan 8.360 nan 0.000 0.432 133 I N -1.387 119.190 120.570 0.012 0.000 3.264 133 I HA 0.640 4.811 4.170 0.000 0.000 0.315 133 I C -0.999 174.907 176.117 -0.351 0.000 1.154 133 I CA -1.205 60.038 61.300 -0.096 0.000 0.962 133 I CB 2.236 40.037 38.000 -0.330 0.000 1.265 133 I HN 0.254 nan 8.210 nan 0.000 0.463 134 K N 1.628 121.762 120.400 -0.444 0.000 2.535 134 K HA 0.528 4.848 4.320 0.000 0.000 0.251 134 K C -1.720 174.682 176.600 -0.331 0.000 0.942 134 K CA -0.540 55.404 56.287 -0.572 0.000 0.798 134 K CB 1.802 33.837 32.500 -0.775 0.000 1.267 134 K HN 0.499 nan 8.250 nan 0.000 0.434 135 F N 0.783 120.712 119.950 -0.036 0.000 2.352 135 F HA 0.102 4.629 4.527 0.000 0.000 0.304 135 F C 2.134 177.987 175.800 0.089 0.000 1.215 135 F CA 0.008 58.011 58.000 0.005 0.000 1.121 135 F CB 0.690 39.670 39.000 -0.033 0.000 1.329 135 F HN 0.716 nan 8.300 nan 0.000 0.528 136 S N 0.223 116.097 115.700 0.290 0.000 2.399 136 S HA -0.240 4.230 4.470 0.000 0.000 0.231 136 S C 1.187 175.871 174.600 0.140 0.000 1.022 136 S CA 1.324 59.660 58.200 0.226 0.000 0.983 136 S CB -1.021 62.248 63.200 0.115 0.000 0.803 136 S HN 0.740 nan 8.310 nan 0.000 0.480 137 N N 1.343 120.112 118.700 0.116 0.000 2.434 137 N HA 0.262 5.002 4.740 0.000 0.000 0.196 137 N C 1.230 176.753 175.510 0.023 0.000 1.183 137 N CA 0.650 53.732 53.050 0.054 0.000 0.849 137 N CB -0.650 37.860 38.487 0.038 0.000 0.992 137 N HN 0.619 nan 8.380 nan 0.000 0.460 138 G N -0.602 108.202 108.800 0.007 0.000 2.184 138 G HA2 -0.337 3.624 3.960 0.000 0.000 0.264 138 G HA3 -0.337 3.624 3.960 0.000 0.000 0.264 138 G C 0.140 174.967 174.900 -0.122 0.000 0.975 138 G CA 0.533 45.570 45.100 -0.105 0.000 0.642 138 G HN 0.854 nan 8.290 nan 0.000 0.536 139 S N -0.053 115.642 115.700 -0.008 0.000 2.562 139 S HA 0.568 5.038 4.470 0.000 0.000 0.281 139 S C 0.076 174.596 174.600 -0.134 0.000 1.333 139 S CA -0.200 58.001 58.200 0.001 0.000 1.052 139 S CB 1.794 65.088 63.200 0.156 0.000 0.884 139 S HN 0.498 nan 8.310 nan 0.000 0.506 140 Q N 1.253 120.950 119.800 -0.172 0.000 2.241 140 Q HA 0.434 4.774 4.340 0.000 0.000 0.254 140 Q C -0.592 175.294 176.000 -0.190 0.000 0.917 140 Q CA -0.390 55.252 55.803 -0.268 0.000 0.919 140 Q CB 1.223 29.832 28.738 -0.214 0.000 1.237 140 Q HN 0.795 nan 8.270 nan 0.000 0.434 141 D N 0.915 121.142 120.400 -0.289 0.000 3.158 141 D HA 0.542 5.182 4.640 0.000 0.000 0.314 141 D C -1.232 174.966 176.300 -0.171 0.000 1.308 141 D CA -0.437 53.458 54.000 -0.176 0.000 1.001 141 D CB 1.372 42.072 40.800 -0.167 0.000 1.389 141 D HN 0.541 nan 8.370 nan 0.000 0.595 142 I N -1.503 118.996 120.570 -0.118 0.000 3.191 142 I HA 0.756 4.926 4.170 0.000 0.000 0.313 142 I C -1.867 174.191 176.117 -0.100 0.000 1.193 142 I CA -0.986 60.251 61.300 -0.106 0.000 0.968 142 I CB 2.632 40.592 38.000 -0.068 0.000 1.262 142 I HN 0.293 nan 8.210 nan 0.000 0.456 143 L N 3.081 124.235 121.223 -0.114 0.000 2.445 143 L HA 0.603 4.943 4.340 0.000 0.000 0.262 143 L C -1.916 174.914 176.870 -0.065 0.000 0.974 143 L CA -0.362 54.413 54.840 -0.109 0.000 0.822 143 L CB 2.253 44.149 42.059 -0.272 0.000 1.339 143 L HN 0.652 nan 8.230 nan 0.000 0.409 144 L N 6.267 127.495 121.223 0.008 0.000 2.371 144 L HA 0.564 4.904 4.340 0.000 0.000 0.262 144 L C -2.285 174.644 176.870 0.098 0.000 1.054 144 L CA -1.260 53.606 54.840 0.043 0.000 0.924 144 L CB 0.735 42.835 42.059 0.068 0.000 1.295 144 L HN 0.498 nan 8.230 nan 0.000 0.441 145 P HA 0.426 nan 4.420 nan 0.000 0.289 145 P C -0.603 176.792 177.300 0.158 0.000 1.300 145 P CA -0.542 62.672 63.100 0.189 0.000 0.828 145 P CB 1.967 33.804 31.700 0.229 0.000 1.235 146 N N -1.474 117.332 118.700 0.176 0.000 2.463 146 N HA 0.145 4.885 4.740 0.000 0.000 0.183 146 N C -0.178 175.417 175.510 0.143 0.000 1.064 146 N CA 0.546 53.678 53.050 0.136 0.000 0.879 146 N CB 0.453 39.006 38.487 0.111 0.000 1.148 146 N HN 0.128 nan 8.380 nan 0.000 0.451 147 V N 1.666 121.690 119.914 0.182 0.000 2.808 147 V HA 0.482 4.602 4.120 0.000 0.000 0.308 147 V C -0.921 175.318 176.094 0.242 0.000 1.099 147 V CA -0.710 61.700 62.300 0.184 0.000 0.920 147 V CB 2.890 34.811 31.823 0.164 0.000 1.014 147 V HN -0.073 nan 8.190 nan 0.000 0.425 148 I N 5.158 125.858 120.570 0.217 0.000 2.418 148 I HA 0.490 4.660 4.170 0.000 0.000 0.287 148 I C -0.943 175.317 176.117 0.238 0.000 1.008 148 I CA -0.580 60.867 61.300 0.245 0.000 1.104 148 I CB 1.919 40.036 38.000 0.194 0.000 1.264 148 I HN 0.326 nan 8.210 nan 0.000 0.438 149 I N 6.635 127.369 120.570 0.274 0.000 2.336 149 I HA 0.474 4.644 4.170 0.000 0.000 0.292 149 I C 0.057 176.377 176.117 0.339 0.000 0.991 149 I CA -0.221 61.264 61.300 0.307 0.000 1.227 149 I CB 1.274 39.473 38.000 0.333 0.000 1.366 149 I HN 0.572 nan 8.210 nan 0.000 0.466 150 M N 3.331 123.129 119.600 0.331 0.000 2.819 150 M HA 0.593 5.073 4.480 0.000 0.000 0.300 150 M C 0.594 177.073 176.300 0.298 0.000 1.237 150 M CA -0.665 54.794 55.300 0.266 0.000 0.813 150 M CB 2.273 34.954 32.600 0.136 0.000 1.755 150 M HN 0.628 nan 8.290 nan 0.000 0.484 151 G N -0.004 108.773 108.800 -0.037 0.000 2.557 151 G HA2 0.610 4.571 3.960 0.000 0.000 0.292 151 G HA3 0.610 4.571 3.960 0.000 0.000 0.292 151 G C -0.510 174.371 174.900 -0.031 0.000 1.237 151 G CA -0.639 44.275 45.100 -0.310 0.000 0.978 151 G HN 0.874 nan 8.290 nan 0.000 0.498 152 A N -0.469 122.373 122.820 0.038 0.000 2.587 152 A HA 0.356 4.676 4.320 0.000 0.000 0.233 152 A C 0.880 178.532 177.584 0.113 0.000 1.049 152 A CA 0.751 52.864 52.037 0.126 0.000 0.754 152 A CB -0.183 18.953 19.000 0.227 0.000 0.977 152 A HN 0.809 nan 8.150 nan 0.000 0.509 153 E N 2.481 122.702 120.200 0.036 0.000 3.099 153 E HA 0.333 4.684 4.350 0.000 0.000 0.259 153 E C -2.036 174.412 176.600 -0.253 0.000 1.274 153 E CA -1.425 54.959 56.400 -0.026 0.000 1.111 153 E CB -0.330 29.315 29.700 -0.092 0.000 1.327 153 E HN 0.308 nan 8.360 nan 0.000 0.652 154 P HA -0.184 nan 4.420 nan 0.000 0.216 154 P C -0.121 176.767 177.300 -0.686 0.000 1.157 154 P CA 1.796 64.415 63.100 -0.803 0.000 0.880 154 P CB -0.074 31.203 31.700 -0.704 0.000 0.791 155 D N -0.599 119.366 120.400 -0.724 0.000 2.393 155 D HA 0.040 4.680 4.640 0.000 0.000 0.232 155 D C 0.825 176.733 176.300 -0.653 0.000 1.192 155 D CA -0.171 53.265 54.000 -0.940 0.000 0.882 155 D CB 0.044 40.425 40.800 -0.699 0.000 1.038 155 D HN -0.218 nan 8.370 nan 0.000 0.499 156 L N 3.912 124.676 121.223 -0.766 0.000 2.551 156 L HA -0.095 4.245 4.340 0.000 0.000 0.230 156 L C 1.506 178.029 176.870 -0.577 0.000 1.163 156 L CA 0.878 55.315 54.840 -0.672 0.000 0.826 156 L CB -0.588 40.934 42.059 -0.896 0.000 0.943 156 L HN 0.460 nan 8.230 nan 0.000 0.452 157 F N -1.136 118.454 119.950 -0.601 0.000 2.317 157 F HA 0.089 4.616 4.527 0.000 0.000 0.293 157 F C 1.540 177.039 175.800 -0.503 0.000 1.085 157 F CA -0.452 57.159 58.000 -0.648 0.000 1.390 157 F CB -0.517 37.934 39.000 -0.915 0.000 1.077 157 F HN -0.061 nan 8.300 nan 0.000 0.517 158 E N 1.078 121.166 120.200 -0.186 0.000 2.452 158 E HA 0.095 4.446 4.350 0.000 0.000 0.261 158 E C -0.276 176.361 176.600 0.062 0.000 0.987 158 E CA 0.614 56.964 56.400 -0.084 0.000 0.926 158 E CB 0.543 30.185 29.700 -0.097 0.000 0.934 158 E HN -0.042 nan 8.360 nan 0.000 0.452 159 T N 4.043 118.681 114.554 0.140 0.000 3.050 159 T HA 0.402 4.752 4.350 0.000 0.000 0.310 159 T C -0.741 174.073 174.700 0.191 0.000 0.978 159 T CA -0.998 61.262 62.100 0.267 0.000 1.013 159 T CB 0.465 69.585 68.868 0.419 0.000 1.000 159 T HN 0.557 nan 8.240 nan 0.000 0.447 160 N N 0.882 119.682 118.700 0.165 0.000 3.020 160 N HA 0.753 5.493 4.740 0.000 0.000 0.248 160 N C -1.274 174.295 175.510 0.099 0.000 1.480 160 N CA -0.942 52.176 53.050 0.112 0.000 0.874 160 N CB 1.259 39.782 38.487 0.060 0.000 1.433 160 N HN 0.502 nan 8.380 nan 0.000 0.530 161 S N -1.560 114.171 115.700 0.052 0.000 2.618 161 S HA 0.934 5.404 4.470 0.000 0.000 0.277 161 S C -1.187 173.418 174.600 0.009 0.000 1.138 161 S CA -0.297 57.934 58.200 0.051 0.000 0.844 161 S CB 1.202 64.444 63.200 0.070 0.000 1.127 161 S HN 1.616 nan 8.310 nan 0.000 0.474 162 S N 0.452 116.170 115.700 0.031 0.000 2.595 162 S HA 0.563 5.033 4.470 0.000 0.000 0.270 162 S C -1.893 172.733 174.600 0.044 0.000 1.145 162 S CA -1.089 57.123 58.200 0.020 0.000 0.825 162 S CB 0.863 64.073 63.200 0.015 0.000 1.107 162 S HN 0.772 nan 8.310 nan 0.000 0.461 163 N N 0.501 119.226 118.700 0.042 0.000 2.430 163 N HA 0.425 5.165 4.740 0.000 0.000 0.298 163 N C -0.415 175.123 175.510 0.045 0.000 1.130 163 N CA -0.704 52.379 53.050 0.054 0.000 0.894 163 N CB 0.957 39.481 38.487 0.063 0.000 1.209 163 N HN 0.597 nan 8.380 nan 0.000 0.503 164 I N 1.498 122.100 120.570 0.053 0.000 2.741 164 I HA -0.075 4.095 4.170 0.000 0.000 0.288 164 I C 0.691 176.830 176.117 0.036 0.000 1.192 164 I CA 0.822 62.150 61.300 0.047 0.000 1.426 164 I CB -0.666 37.367 38.000 0.054 0.000 1.367 164 I HN 0.241 nan 8.210 nan 0.000 0.563 165 S N 7.232 122.952 115.700 0.034 0.000 2.451 165 S HA 0.663 5.133 4.470 0.000 0.000 0.301 165 S C 0.203 174.837 174.600 0.056 0.000 1.116 165 S CA -0.669 57.548 58.200 0.029 0.000 1.093 165 S CB 1.957 65.175 63.200 0.030 0.000 1.017 165 S HN 0.353 nan 8.310 nan 0.000 0.482 166 L N 1.697 122.974 121.223 0.089 0.000 2.578 166 L HA 0.539 4.879 4.340 0.000 0.000 0.259 166 L C 0.895 177.843 176.870 0.131 0.000 1.082 166 L CA -1.283 53.633 54.840 0.127 0.000 0.843 166 L CB 0.375 42.553 42.059 0.197 0.000 1.535 166 L HN 0.488 nan 8.230 nan 0.000 0.510 167 R N 0.576 121.141 120.500 0.109 0.000 2.758 167 R HA -0.064 4.276 4.340 0.000 0.000 0.263 167 R C 0.172 176.527 176.300 0.092 0.000 1.010 167 R CA 0.529 56.675 56.100 0.077 0.000 1.114 167 R CB -0.304 30.022 30.300 0.044 0.000 0.985 167 R HN 0.633 nan 8.270 nan 0.000 0.439 168 N N 1.517 120.256 118.700 0.066 0.000 2.708 168 N HA -0.293 4.447 4.740 0.000 0.000 0.249 168 N C -0.953 174.624 175.510 0.111 0.000 1.097 168 N CA 0.299 53.389 53.050 0.066 0.000 0.710 168 N CB -0.778 37.730 38.487 0.036 0.000 1.032 168 N HN 0.690 nan 8.380 nan 0.000 0.551 169 N N -0.382 118.388 118.700 0.117 0.000 2.650 169 N HA -0.245 4.495 4.740 0.000 0.000 0.272 169 N C -1.325 174.301 175.510 0.193 0.000 1.058 169 N CA 1.268 54.394 53.050 0.127 0.000 0.765 169 N CB -0.696 37.847 38.487 0.095 0.000 0.902 169 N HN 0.505 nan 8.380 nan 0.000 0.551 170 Y N 1.122 121.460 120.300 0.064 0.000 2.328 170 Y HA 0.508 5.058 4.550 0.000 0.000 0.336 170 Y C -0.261 175.712 175.900 0.121 0.000 0.960 170 Y CA -0.956 57.197 58.100 0.089 0.000 1.134 170 Y CB 0.991 39.480 38.460 0.048 0.000 1.166 170 Y HN 0.164 nan 8.280 nan 0.000 0.464 171 M N 9.608 128.927 119.600 -0.469 0.000 2.047 171 M HA 0.297 4.777 4.480 0.000 0.000 0.342 171 M C -1.988 174.042 176.300 -0.451 0.000 1.058 171 M CA -1.719 53.366 55.300 -0.358 0.000 0.991 171 M CB 1.570 34.094 32.600 -0.127 0.000 1.474 171 M HN 0.456 nan 8.290 nan 0.000 0.419 172 P HA -0.089 nan 4.420 nan 0.000 0.219 172 P C 0.828 178.224 177.300 0.159 0.000 1.146 172 P CA 1.211 64.314 63.100 0.006 0.000 0.808 172 P CB 0.249 32.020 31.700 0.118 0.000 0.779 173 S N -1.318 114.418 115.700 0.060 0.000 2.603 173 S HA 0.000 4.471 4.470 0.000 0.000 0.229 173 S C 1.193 175.804 174.600 0.018 0.000 0.972 173 S CA 0.634 58.884 58.200 0.083 0.000 0.935 173 S CB -0.983 62.259 63.200 0.070 0.000 0.769 173 S HN 0.380 nan 8.310 nan 0.000 0.536 174 N N 0.296 118.929 118.700 -0.111 0.000 2.205 174 N HA 0.097 4.838 4.740 0.000 0.000 0.201 174 N C -0.207 174.944 175.510 -0.597 0.000 1.128 174 N CA 0.136 52.984 53.050 -0.336 0.000 0.867 174 N CB 0.418 38.633 38.487 -0.454 0.000 0.996 174 N HN 0.356 nan 8.380 nan 0.000 0.503 175 H N -1.040 118.085 119.070 0.091 0.000 2.637 175 H HA 0.230 4.786 4.556 0.000 0.000 0.245 175 H C 1.172 176.411 175.328 -0.149 0.000 1.190 175 H CA 0.410 56.493 56.048 0.060 0.000 0.934 175 H CB 0.848 30.762 29.762 0.252 0.000 1.950 175 H HN 0.273 nan 8.280 nan 0.000 0.614 176 G N 0.967 109.805 108.800 0.063 0.000 2.396 176 G HA2 -0.406 3.555 3.960 0.000 0.000 0.242 176 G HA3 -0.406 3.555 3.960 0.000 0.000 0.242 176 G C 1.061 176.011 174.900 0.083 0.000 1.069 176 G CA 0.699 45.886 45.100 0.145 0.000 0.633 176 G HN 0.388 nan 8.290 nan 0.000 0.517 177 F N 1.767 121.851 119.950 0.223 0.000 2.171 177 F HA 0.323 4.850 4.527 0.000 0.000 0.300 177 F C 2.219 178.164 175.800 0.241 0.000 1.090 177 F CA 1.809 59.939 58.000 0.217 0.000 1.293 177 F CB -0.559 38.573 39.000 0.219 0.000 1.013 177 F HN 1.127 nan 8.300 nan 0.000 0.486 178 G N 0.168 109.191 108.800 0.371 0.000 2.860 178 G HA2 0.064 4.024 3.960 0.000 0.000 0.553 178 G HA3 0.064 4.024 3.960 0.000 0.000 0.553 178 G C -0.488 174.544 174.900 0.220 0.000 1.439 178 G CA -0.485 44.767 45.100 0.253 0.000 0.879 178 G HN 0.891 nan 8.290 nan 0.000 0.545 179 S N -1.436 114.358 115.700 0.157 0.000 2.588 179 S HA 0.692 5.162 4.470 0.000 0.000 0.269 179 S C -0.111 174.553 174.600 0.108 0.000 1.157 179 S CA -0.510 57.766 58.200 0.126 0.000 0.824 179 S CB 1.195 64.456 63.200 0.102 0.000 1.126 179 S HN 1.384 nan 8.310 nan 0.000 0.464 180 I N 1.662 122.289 120.570 0.095 0.000 2.845 180 I HA 0.274 4.444 4.170 0.000 0.000 0.296 180 I C 0.894 177.066 176.117 0.091 0.000 1.216 180 I CA 0.228 61.584 61.300 0.093 0.000 1.438 180 I CB 0.127 38.176 38.000 0.082 0.000 1.342 180 I HN 0.853 nan 8.210 nan 0.000 0.577 181 A N 8.160 131.039 122.820 0.099 0.000 2.290 181 A HA 0.661 4.981 4.320 0.000 0.000 0.310 181 A C -0.381 177.266 177.584 0.105 0.000 1.202 181 A CA -0.490 51.603 52.037 0.094 0.000 0.837 181 A CB 0.468 19.521 19.000 0.088 0.000 1.139 181 A HN 0.535 nan 8.150 nan 0.000 0.509 182 I N 4.078 124.706 120.570 0.098 0.000 2.390 182 I HA 0.236 4.407 4.170 0.000 0.000 0.283 182 I C -0.287 175.902 176.117 0.119 0.000 1.016 182 I CA -0.439 60.928 61.300 0.112 0.000 1.151 182 I CB 0.907 38.965 38.000 0.097 0.000 1.293 182 I HN 0.270 nan 8.210 nan 0.000 0.458 183 V N 5.793 125.796 119.914 0.148 0.000 2.465 183 V HA 0.330 4.450 4.120 0.000 0.000 0.279 183 V C 0.612 176.835 176.094 0.216 0.000 1.045 183 V CA -0.289 62.108 62.300 0.161 0.000 0.938 183 V CB 1.556 33.470 31.823 0.152 0.000 0.986 183 V HN 0.709 nan 8.190 nan 0.000 0.467 184 T N 6.451 121.132 114.554 0.212 0.000 2.781 184 T HA 0.428 4.778 4.350 0.000 0.000 0.305 184 T C -0.769 174.153 174.700 0.369 0.000 1.001 184 T CA -0.019 62.225 62.100 0.240 0.000 0.950 184 T CB -0.044 68.916 68.868 0.153 0.000 0.955 184 T HN 0.408 nan 8.240 nan 0.000 0.471 185 F N 3.220 123.320 119.950 0.250 0.000 2.427 185 F HA 0.559 5.087 4.527 0.000 0.000 0.348 185 F C 0.088 176.124 175.800 0.392 0.000 1.125 185 F CA -1.642 56.535 58.000 0.296 0.000 0.989 185 F CB 1.703 40.884 39.000 0.303 0.000 1.165 185 F HN 0.374 nan 8.300 nan 0.000 0.442 186 S N 8.712 124.528 115.700 0.194 0.000 2.457 186 S HA 0.333 4.803 4.470 0.000 0.000 0.216 186 S C -1.532 173.000 174.600 -0.114 0.000 1.392 186 S CA -1.568 56.692 58.200 0.100 0.000 1.102 186 S CB 0.263 63.554 63.200 0.152 0.000 1.114 186 S HN 0.543 nan 8.310 nan 0.000 0.484 187 P HA -0.147 nan 4.420 nan 0.000 0.218 187 P C 0.446 177.674 177.300 -0.120 0.000 1.148 187 P CA 1.201 63.949 63.100 -0.586 0.000 0.822 187 P CB 0.137 31.400 31.700 -0.729 0.000 0.784 188 E N -1.572 118.626 120.200 -0.003 0.000 2.445 188 E HA 0.035 4.385 4.350 0.000 0.000 0.189 188 E C -0.445 176.022 176.600 -0.221 0.000 1.069 188 E CA 0.094 56.431 56.400 -0.105 0.000 0.871 188 E CB -0.224 29.386 29.700 -0.150 0.000 0.991 188 E HN 0.442 nan 8.360 nan 0.000 0.481 189 Y N -0.366 119.994 120.300 0.100 0.000 2.331 189 Y HA 0.272 4.822 4.550 0.000 0.000 0.326 189 Y C 0.009 176.096 175.900 0.312 0.000 1.020 189 Y CA -0.619 57.607 58.100 0.210 0.000 1.136 189 Y CB 2.104 40.734 38.460 0.284 0.000 1.157 189 Y HN -0.198 nan 8.280 nan 0.000 0.444 190 S N 3.179 119.148 115.700 0.449 0.000 2.709 190 S HA 0.790 5.260 4.470 0.000 0.000 0.302 190 S C -0.942 173.814 174.600 0.260 0.000 1.127 190 S CA -0.651 57.800 58.200 0.417 0.000 0.905 190 S CB 0.714 64.011 63.200 0.162 0.000 1.151 190 S HN 0.470 nan 8.310 nan 0.000 0.510 191 F N 0.559 120.378 119.950 -0.217 0.000 2.461 191 F HA 0.764 5.291 4.527 0.000 0.000 0.337 191 F C 0.110 175.853 175.800 -0.094 0.000 1.079 191 F CA -1.235 56.423 58.000 -0.570 0.000 1.032 191 F CB 0.710 39.148 39.000 -0.937 0.000 1.327 191 F HN 0.476 nan 8.300 nan 0.000 0.491 192 R N 1.501 122.053 120.500 0.087 0.000 2.534 192 R HA 0.498 4.838 4.340 0.000 0.000 0.301 192 R C -2.076 174.399 176.300 0.293 0.000 0.961 192 R CA -0.751 55.407 56.100 0.096 0.000 0.871 192 R CB 1.545 31.994 30.300 0.247 0.000 1.170 192 R HN 0.819 nan 8.270 nan 0.000 0.446 193 F N 2.646 122.647 119.950 0.084 0.000 2.518 193 F HA 0.479 5.006 4.527 0.000 0.000 0.323 193 F C -1.024 174.901 175.800 0.208 0.000 1.129 193 F CA -1.290 56.847 58.000 0.228 0.000 0.920 193 F CB 1.072 40.067 39.000 -0.009 0.000 1.160 193 F HN 0.470 nan 8.300 nan 0.000 0.440 194 N N 1.369 120.222 118.700 0.254 0.000 2.487 194 N HA 0.426 5.166 4.740 0.000 0.000 0.292 194 N C -0.998 174.678 175.510 0.277 0.000 1.108 194 N CA -0.602 52.518 53.050 0.116 0.000 0.956 194 N CB 1.348 39.877 38.487 0.070 0.000 1.176 194 N HN 0.728 nan 8.380 nan 0.000 0.484 195 D N 0.104 120.656 120.400 0.253 0.000 2.529 195 D HA 0.191 4.831 4.640 0.000 0.000 0.273 195 D C 0.435 176.853 176.300 0.197 0.000 1.197 195 D CA -0.645 53.538 54.000 0.304 0.000 1.070 195 D CB -0.015 41.013 40.800 0.380 0.000 1.134 195 D HN 0.597 nan 8.370 nan 0.000 0.590 196 N N -0.638 118.174 118.700 0.187 0.000 2.182 196 N HA -0.231 4.509 4.740 0.000 0.000 0.192 196 N C 0.521 176.092 175.510 0.102 0.000 1.007 196 N CA 1.899 55.030 53.050 0.135 0.000 0.873 196 N CB -0.481 38.083 38.487 0.129 0.000 0.998 196 N HN 0.431 nan 8.380 nan 0.000 0.436 197 S N -0.982 114.779 115.700 0.102 0.000 2.383 197 S HA 0.454 4.924 4.470 0.000 0.000 0.227 197 S C 0.292 174.912 174.600 0.034 0.000 1.261 197 S CA -0.681 57.557 58.200 0.064 0.000 1.262 197 S CB -0.272 62.965 63.200 0.061 0.000 0.992 197 S HN 0.233 nan 8.310 nan 0.000 0.491 198 M N -0.760 118.856 119.600 0.027 0.000 2.872 198 M HA -0.241 4.239 4.480 0.000 0.000 0.183 198 M C -0.434 175.820 176.300 -0.076 0.000 0.631 198 M CA 0.658 55.950 55.300 -0.014 0.000 0.672 198 M CB -2.388 30.201 32.600 -0.019 0.000 2.432 198 M HN 0.630 nan 8.290 nan 0.000 0.376 199 N N 1.471 120.118 118.700 -0.088 0.000 2.525 199 N HA 0.293 5.033 4.740 0.000 0.000 0.271 199 N C -0.348 174.930 175.510 -0.387 0.000 1.194 199 N CA -0.082 52.795 53.050 -0.289 0.000 0.964 199 N CB 0.678 39.004 38.487 -0.269 0.000 1.126 199 N HN 0.194 nan 8.380 nan 0.000 0.452 200 E N 1.683 121.519 120.200 -0.606 0.000 2.191 200 E HA 0.300 4.650 4.350 0.000 0.000 0.263 200 E C -1.234 174.869 176.600 -0.830 0.000 0.881 200 E CA -0.422 55.671 56.400 -0.512 0.000 0.757 200 E CB 1.312 30.828 29.700 -0.306 0.000 1.147 200 E HN 0.317 nan 8.360 nan 0.000 0.414 201 F N 2.184 121.706 119.950 -0.714 0.000 2.469 201 F HA 0.365 4.892 4.527 0.000 0.000 0.332 201 F C 0.224 175.538 175.800 -0.810 0.000 1.103 201 F CA -1.065 56.413 58.000 -0.870 0.000 0.979 201 F CB 1.030 39.291 39.000 -1.232 0.000 1.137 201 F HN 0.281 nan 8.300 nan 0.000 0.463 202 I N 2.482 122.890 120.570 -0.269 0.000 2.395 202 I HA 0.145 4.315 4.170 0.000 0.000 0.289 202 I C 0.131 176.197 176.117 -0.084 0.000 1.023 202 I CA -0.687 60.477 61.300 -0.228 0.000 1.350 202 I CB 1.007 38.833 38.000 -0.290 0.000 1.409 202 I HN 0.560 nan 8.210 nan 0.000 0.507 203 Q N 4.844 124.515 119.800 -0.214 0.000 2.311 203 Q HA 0.013 4.353 4.340 0.000 0.000 0.272 203 Q C -0.391 175.621 176.000 0.020 0.000 1.012 203 Q CA 0.261 55.931 55.803 -0.222 0.000 0.891 203 Q CB 0.370 28.520 28.738 -0.980 0.000 1.201 203 Q HN 0.431 nan 8.270 nan 0.000 0.391 204 D N 4.695 125.159 120.400 0.107 0.000 2.390 204 D HA 0.083 4.723 4.640 0.000 0.000 0.249 204 D C -1.858 174.511 176.300 0.115 0.000 1.144 204 D CA -1.891 52.222 54.000 0.187 0.000 0.880 204 D CB 1.422 42.297 40.800 0.126 0.000 1.182 204 D HN 0.424 nan 8.370 nan 0.000 0.451 205 P HA -0.100 nan 4.420 nan 0.000 0.216 205 P C 1.008 178.396 177.300 0.146 0.000 1.153 205 P CA 1.671 64.886 63.100 0.192 0.000 0.848 205 P CB 0.129 31.914 31.700 0.142 0.000 0.787 206 A N -0.339 122.524 122.820 0.072 0.000 1.903 206 A HA -0.241 4.079 4.320 0.000 0.000 0.219 206 A C 2.137 179.600 177.584 -0.202 0.000 1.191 206 A CA 1.922 53.914 52.037 -0.074 0.000 0.638 206 A CB -1.782 17.145 19.000 -0.122 0.000 0.823 206 A HN 0.189 nan 8.150 nan 0.000 0.451 207 L N -0.291 120.831 121.223 -0.168 0.000 2.201 207 L HA -0.068 4.272 4.340 0.000 0.000 0.212 207 L C 2.393 179.250 176.870 -0.022 0.000 1.105 207 L CA 2.524 57.270 54.840 -0.156 0.000 0.775 207 L CB -0.711 41.280 42.059 -0.114 0.000 0.913 207 L HN 0.424 nan 8.230 nan 0.000 0.440 208 T N -0.832 113.747 114.554 0.042 0.000 2.812 208 T HA -0.133 4.217 4.350 0.000 0.000 0.264 208 T C 1.754 176.457 174.700 0.005 0.000 1.042 208 T CA 1.348 63.519 62.100 0.118 0.000 1.140 208 T CB -0.306 68.716 68.868 0.257 0.000 0.870 208 T HN 0.232 nan 8.240 nan 0.000 0.445 209 L N 0.931 122.029 121.223 -0.209 0.000 2.027 209 L HA 0.116 4.456 4.340 0.000 0.000 0.206 209 L C 2.361 179.070 176.870 -0.268 0.000 1.074 209 L CA 1.655 56.233 54.840 -0.436 0.000 0.745 209 L CB -0.637 41.018 42.059 -0.674 0.000 0.898 209 L HN 0.218 nan 8.230 nan 0.000 0.433 210 M N -1.625 117.830 119.600 -0.241 0.000 2.108 210 M HA -0.272 4.209 4.480 0.000 0.000 0.261 210 M C 2.337 178.551 176.300 -0.144 0.000 1.066 210 M CA 1.994 57.159 55.300 -0.225 0.000 1.107 210 M CB -0.719 31.745 32.600 -0.228 0.000 1.356 210 M HN 0.440 nan 8.290 nan 0.000 0.406 211 H N 0.567 119.560 119.070 -0.129 0.000 2.319 211 H HA -0.173 4.384 4.556 0.000 0.000 0.297 211 H C 1.918 177.208 175.328 -0.064 0.000 1.097 211 H CA 1.993 57.999 56.048 -0.069 0.000 1.285 211 H CB 0.204 29.996 29.762 0.051 0.000 1.368 211 H HN 0.210 nan 8.280 nan 0.000 0.495 212 E N 0.362 120.647 120.200 0.141 0.000 2.152 212 E HA -0.088 4.262 4.350 0.000 0.000 0.192 212 E C 2.480 179.070 176.600 -0.017 0.000 0.983 212 E CA 0.603 57.089 56.400 0.145 0.000 0.818 212 E CB -0.168 29.594 29.700 0.103 0.000 0.758 212 E HN 0.568 nan 8.360 nan 0.000 0.467 213 L N 0.303 121.447 121.223 -0.132 0.000 2.275 213 L HA -0.052 4.288 4.340 0.000 0.000 0.215 213 L C 2.218 178.926 176.870 -0.269 0.000 1.119 213 L CA 0.559 55.288 54.840 -0.184 0.000 0.790 213 L CB -0.241 41.669 42.059 -0.248 0.000 0.919 213 L HN 0.095 nan 8.230 nan 0.000 0.443 214 I N -1.518 118.830 120.570 -0.369 0.000 2.716 214 I HA -0.198 3.972 4.170 0.000 0.000 0.259 214 I C 2.443 178.128 176.117 -0.720 0.000 1.172 214 I CA 0.544 61.500 61.300 -0.573 0.000 1.478 214 I CB -0.367 37.287 38.000 -0.576 0.000 1.104 214 I HN 0.293 nan 8.210 nan 0.000 0.439 215 H N 0.426 119.254 119.070 -0.403 0.000 2.395 215 H HA -0.023 4.533 4.556 0.000 0.000 0.299 215 H C 2.529 177.766 175.328 -0.152 0.000 1.070 215 H CA 1.338 57.228 56.048 -0.263 0.000 1.356 215 H CB 0.081 29.762 29.762 -0.134 0.000 1.401 215 H HN 0.225 nan 8.280 nan 0.000 0.524 216 S N 0.943 116.638 115.700 -0.008 0.000 2.356 216 S HA -0.120 4.350 4.470 0.000 0.000 0.223 216 S C 2.274 176.887 174.600 0.022 0.000 1.032 216 S CA 0.850 59.062 58.200 0.020 0.000 1.005 216 S CB -0.405 62.800 63.200 0.008 0.000 0.867 216 S HN 0.164 nan 8.310 nan 0.000 0.449 217 L N 1.969 123.153 121.223 -0.065 0.000 2.042 217 L HA -0.136 4.204 4.340 0.000 0.000 0.210 217 L C 1.990 178.958 176.870 0.163 0.000 1.076 217 L CA 1.901 56.751 54.840 0.016 0.000 0.749 217 L CB -0.965 41.010 42.059 -0.140 0.000 0.893 217 L HN 0.427 nan 8.230 nan 0.000 0.432 218 H N -1.629 117.427 119.070 -0.023 0.000 2.387 218 H HA -0.083 4.473 4.556 0.000 0.000 0.299 218 H C 2.019 177.405 175.328 0.095 0.000 1.090 218 H CA 0.601 56.636 56.048 -0.021 0.000 1.332 218 H CB -0.159 29.567 29.762 -0.059 0.000 1.386 218 H HN 0.540 nan 8.280 nan 0.000 0.516 219 G N 0.433 109.363 108.800 0.218 0.000 2.421 219 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 219 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 219 G C 1.643 176.654 174.900 0.185 0.000 1.143 219 G CA 0.165 45.369 45.100 0.173 0.000 0.784 219 G HN 0.202 nan 8.290 nan 0.000 0.541 220 L N -0.999 120.338 121.223 0.190 0.000 2.083 220 L HA -0.024 4.316 4.340 0.000 0.000 0.209 220 L C 2.156 179.115 176.870 0.148 0.000 1.083 220 L CA 0.798 55.733 54.840 0.158 0.000 0.752 220 L CB -0.235 41.907 42.059 0.138 0.000 0.899 220 L HN 0.181 nan 8.230 nan 0.000 0.433 221 Y N 0.112 120.496 120.300 0.138 0.000 2.471 221 Y HA 0.185 4.736 4.550 0.000 0.000 0.286 221 Y C 1.611 177.690 175.900 0.297 0.000 1.188 221 Y CA 0.235 58.450 58.100 0.192 0.000 1.286 221 Y CB -0.287 38.277 38.460 0.173 0.000 1.072 221 Y HN 0.224 nan 8.280 nan 0.000 0.517 222 G N 0.684 109.679 108.800 0.325 0.000 2.323 222 G HA2 -0.256 3.704 3.960 0.000 0.000 0.292 222 G HA3 -0.256 3.704 3.960 0.000 0.000 0.292 222 G C 0.797 175.824 174.900 0.211 0.000 1.040 222 G CA 0.423 45.674 45.100 0.251 0.000 0.942 222 G HN 0.576 nan 8.290 nan 0.000 0.506 223 A N -1.045 121.894 122.820 0.198 0.000 2.423 223 A HA 0.472 4.792 4.320 0.000 0.000 0.246 223 A C 1.768 179.404 177.584 0.087 0.000 1.278 223 A CA 0.950 53.068 52.037 0.135 0.000 0.903 223 A CB 0.025 19.082 19.000 0.097 0.000 0.997 223 A HN 0.470 nan 8.150 nan 0.000 0.510 224 K N -0.431 120.010 120.400 0.069 0.000 2.393 224 K HA 0.061 4.381 4.320 0.000 0.000 0.193 224 K C 1.882 178.462 176.600 -0.033 0.000 1.026 224 K CA 0.504 56.816 56.287 0.041 0.000 1.064 224 K CB 0.097 32.632 32.500 0.059 0.000 0.833 224 K HN 0.419 nan 8.250 nan 0.000 0.521 225 G N 1.716 110.465 108.800 -0.086 0.000 2.475 225 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 225 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 225 G C 1.321 176.137 174.900 -0.140 0.000 1.125 225 G CA 0.804 45.811 45.100 -0.154 0.000 0.755 225 G HN 0.103 nan 8.290 nan 0.000 0.565 226 I N 0.756 121.224 120.570 -0.171 0.000 3.300 226 I HA 0.010 4.180 4.170 0.000 0.000 0.279 226 I C 3.008 178.925 176.117 -0.333 0.000 1.172 226 I CA 1.622 62.703 61.300 -0.365 0.000 1.431 226 I CB -1.149 36.592 38.000 -0.431 0.000 1.240 226 I HN 0.300 nan 8.210 nan 0.000 0.453 227 T N -0.719 113.746 114.554 -0.149 0.000 2.833 227 T HA -0.151 4.199 4.350 0.000 0.000 0.269 227 T C 1.678 176.386 174.700 0.013 0.000 1.054 227 T CA 2.077 64.150 62.100 -0.045 0.000 1.135 227 T CB -0.983 67.904 68.868 0.032 0.000 0.869 227 T HN 0.393 nan 8.240 nan 0.000 0.466 228 T N -1.696 112.864 114.554 0.009 0.000 3.081 228 T HA 0.292 4.642 4.350 0.000 0.000 0.250 228 T C 1.690 176.420 174.700 0.051 0.000 1.100 228 T CA 0.341 62.459 62.100 0.031 0.000 1.038 228 T CB 0.024 68.906 68.868 0.022 0.000 0.962 228 T HN 0.518 nan 8.240 nan 0.000 0.516 229 K N -0.255 120.176 120.400 0.050 0.000 2.078 229 K HA 0.081 4.401 4.320 0.000 0.000 0.203 229 K C -0.160 176.619 176.600 0.298 0.000 1.043 229 K CA 0.102 56.472 56.287 0.139 0.000 0.960 229 K CB 0.112 32.688 32.500 0.127 0.000 0.761 229 K HN 0.225 nan 8.250 nan 0.000 0.448 230 Y N 1.999 122.327 120.300 0.048 0.000 2.425 230 Y HA 0.085 4.636 4.550 0.000 0.000 0.331 230 Y C 0.922 176.866 175.900 0.072 0.000 1.157 230 Y CA -0.322 57.813 58.100 0.058 0.000 1.372 230 Y CB 0.689 39.185 38.460 0.060 0.000 1.253 230 Y HN 0.267 nan 8.280 nan 0.000 0.536 231 T N 0.269 114.954 114.554 0.219 0.000 2.669 231 T HA 0.790 5.140 4.350 0.000 0.000 0.283 231 T C -1.132 173.676 174.700 0.180 0.000 1.019 231 T CA -0.903 61.304 62.100 0.179 0.000 1.039 231 T CB 1.828 70.771 68.868 0.126 0.000 1.374 231 T HN 0.228 nan 8.240 nan 0.000 0.523 232 I N 1.676 122.367 120.570 0.202 0.000 2.540 232 I HA 0.370 4.540 4.170 0.000 0.000 0.280 232 I C -0.162 176.049 176.117 0.157 0.000 1.083 232 I CA -0.301 61.117 61.300 0.197 0.000 1.080 232 I CB 0.923 39.113 38.000 0.317 0.000 1.205 232 I HN 0.807 nan 8.210 nan 0.000 0.459 246 T N 2.242 116.860 114.554 0.106 0.000 2.821 246 T HA 0.359 4.709 4.350 0.000 0.000 0.307 246 T C 0.181 174.879 174.700 -0.003 0.000 1.034 246 T CA -0.583 61.545 62.100 0.048 0.000 0.953 246 T CB 0.440 69.347 68.868 0.064 0.000 0.968 246 T HN 0.480 nan 8.240 nan 0.000 0.462 247 N N 2.555 121.240 118.700 -0.025 0.000 2.357 247 N HA 0.000 4.741 4.740 0.000 0.000 0.257 247 N C 1.780 177.247 175.510 -0.072 0.000 1.250 247 N CA -0.229 52.822 53.050 0.001 0.000 0.862 247 N CB 0.243 38.730 38.487 -0.000 0.000 1.066 247 N HN 0.698 nan 8.380 nan 0.000 0.468 248 I N -0.825 119.799 120.570 0.089 0.000 2.530 248 I HA -0.223 3.947 4.170 0.000 0.000 0.257 248 I C 1.871 178.030 176.117 0.069 0.000 1.179 248 I CA 1.201 62.616 61.300 0.192 0.000 1.440 248 I CB -0.220 37.941 38.000 0.267 0.000 1.087 248 I HN 0.420 nan 8.210 nan 0.000 0.440 249 E N 2.340 122.563 120.200 0.039 0.000 2.086 249 E HA -0.293 4.057 4.350 0.000 0.000 0.200 249 E C 2.005 178.621 176.600 0.026 0.000 1.012 249 E CA 2.103 58.557 56.400 0.090 0.000 0.812 249 E CB -0.273 29.504 29.700 0.129 0.000 0.743 249 E HN 0.550 nan 8.360 nan 0.000 0.453 250 E N -0.366 119.738 120.200 -0.160 0.000 2.130 250 E HA -0.195 4.155 4.350 0.000 0.000 0.196 250 E C 2.197 178.544 176.600 -0.421 0.000 0.998 250 E CA 1.284 57.423 56.400 -0.436 0.000 0.806 250 E CB -0.513 28.674 29.700 -0.856 0.000 0.738 250 E HN 0.488 nan 8.360 nan 0.000 0.459 251 F N 0.462 120.398 119.950 -0.024 0.000 2.163 251 F HA -0.066 4.461 4.527 0.000 0.000 0.297 251 F C 2.418 178.268 175.800 0.083 0.000 1.094 251 F CA 0.325 58.370 58.000 0.074 0.000 1.290 251 F CB -0.300 38.753 39.000 0.089 0.000 1.017 251 F HN -0.069 nan 8.300 nan 0.000 0.483 252 L N -0.480 120.876 121.223 0.222 0.000 2.201 252 L HA -0.165 4.176 4.340 0.000 0.000 0.212 252 L C 2.220 179.184 176.870 0.158 0.000 1.105 252 L CA 1.235 56.178 54.840 0.171 0.000 0.775 252 L CB -1.037 41.120 42.059 0.162 0.000 0.913 252 L HN 0.142 nan 8.230 nan 0.000 0.440 253 T N -0.711 113.878 114.554 0.058 0.000 2.851 253 T HA -0.126 4.225 4.350 0.000 0.000 0.262 253 T C 1.590 176.257 174.700 -0.056 0.000 1.043 253 T CA 1.006 63.013 62.100 -0.154 0.000 1.140 253 T CB -0.278 68.215 68.868 -0.625 0.000 0.872 253 T HN 0.179 nan 8.240 nan 0.000 0.446 254 F N 1.858 121.792 119.950 -0.025 0.000 2.206 254 F HA 0.290 4.818 4.527 0.000 0.000 0.298 254 F C 1.618 177.539 175.800 0.201 0.000 1.090 254 F CA 0.787 58.888 58.000 0.168 0.000 1.323 254 F CB -0.721 38.450 39.000 0.284 0.000 1.028 254 F HN 0.376 nan 8.300 nan 0.000 0.492 255 G N 0.083 108.960 108.800 0.129 0.000 2.562 255 G HA2 0.164 4.124 3.960 0.000 0.000 0.250 255 G HA3 0.164 4.124 3.960 0.000 0.000 0.250 255 G C 0.714 175.552 174.900 -0.102 0.000 1.269 255 G CA 0.088 45.184 45.100 -0.007 0.000 0.919 255 G HN 1.587 nan 8.290 nan 0.000 0.574 256 G N -2.599 105.973 108.800 -0.381 0.000 2.641 256 G HA2 0.147 4.107 3.960 0.000 0.000 0.254 256 G HA3 0.147 4.107 3.960 0.000 0.000 0.254 256 G C 1.733 176.420 174.900 -0.356 0.000 1.315 256 G CA 2.353 46.968 45.100 -0.807 0.000 0.907 256 G HN 2.726 nan 8.290 nan 0.000 0.572 257 T N -2.801 111.567 114.554 -0.310 0.000 2.896 257 T HA -0.164 4.186 4.350 0.000 0.000 0.270 257 T C 1.543 176.218 174.700 -0.042 0.000 1.104 257 T CA 2.569 64.600 62.100 -0.115 0.000 1.115 257 T CB -0.378 68.476 68.868 -0.024 0.000 0.843 257 T HN 0.569 nan 8.240 nan 0.000 0.523 258 D N 0.628 121.057 120.400 0.048 0.000 2.348 258 D HA 0.154 4.794 4.640 0.000 0.000 0.216 258 D C 1.867 178.140 176.300 -0.046 0.000 0.970 258 D CA 0.336 54.370 54.000 0.058 0.000 0.889 258 D CB -0.232 40.823 40.800 0.424 0.000 0.912 258 D HN 0.398 nan 8.370 nan 0.000 0.524 259 L N 0.530 121.738 121.223 -0.025 0.000 2.027 259 L HA -0.128 4.212 4.340 0.000 0.000 0.206 259 L C 1.949 178.775 176.870 -0.074 0.000 1.074 259 L CA 0.755 55.576 54.840 -0.031 0.000 0.745 259 L CB -0.429 41.599 42.059 -0.051 0.000 0.898 259 L HN 0.062 nan 8.230 nan 0.000 0.433 260 N N 0.628 119.276 118.700 -0.087 0.000 2.242 260 N HA -0.239 4.501 4.740 0.000 0.000 0.191 260 N C 1.785 177.236 175.510 -0.099 0.000 1.005 260 N CA 1.594 54.594 53.050 -0.083 0.000 0.877 260 N CB -0.396 38.045 38.487 -0.075 0.000 0.983 260 N HN 0.425 nan 8.380 nan 0.000 0.439 261 I N 0.847 121.318 120.570 -0.164 0.000 2.163 261 I HA -0.213 3.958 4.170 0.000 0.000 0.243 261 I C 0.431 176.479 176.117 -0.115 0.000 1.085 261 I CA 0.565 61.743 61.300 -0.204 0.000 1.347 261 I CB -0.410 37.309 38.000 -0.468 0.000 1.044 261 I HN -0.045 nan 8.210 nan 0.000 0.408 262 I N 1.633 122.157 120.570 -0.078 0.000 2.683 262 I HA -0.075 4.095 4.170 0.000 0.000 0.286 262 I C 1.006 177.120 176.117 -0.006 0.000 1.175 262 I CA 0.680 61.980 61.300 0.000 0.000 1.429 262 I CB 0.192 38.210 38.000 0.030 0.000 1.371 262 I HN 0.196 nan 8.210 nan 0.000 0.569 263 T N 1.378 115.941 114.554 0.016 0.000 2.922 263 T HA 0.242 4.592 4.350 0.000 0.000 0.285 263 T C 1.157 175.865 174.700 0.013 0.000 1.005 263 T CA -0.661 61.444 62.100 0.007 0.000 1.061 263 T CB 1.227 70.101 68.868 0.011 0.000 1.007 263 T HN 0.505 nan 8.240 nan 0.000 0.502 264 S N 1.351 117.050 115.700 -0.001 0.000 2.419 264 S HA -0.090 4.380 4.470 0.000 0.000 0.235 264 S C 2.316 176.922 174.600 0.011 0.000 1.019 264 S CA 1.160 59.356 58.200 -0.006 0.000 0.982 264 S CB -0.860 62.328 63.200 -0.019 0.000 0.789 264 S HN 0.892 nan 8.310 nan 0.000 0.490 265 A N 1.882 124.717 122.820 0.025 0.000 1.841 265 A HA -0.188 4.133 4.320 0.000 0.000 0.214 265 A C 2.119 179.763 177.584 0.099 0.000 1.195 265 A CA 1.454 53.519 52.037 0.046 0.000 0.611 265 A CB -0.710 18.311 19.000 0.035 0.000 0.835 265 A HN 0.645 nan 8.150 nan 0.000 0.443 266 Q N -0.058 119.822 119.800 0.133 0.000 2.124 266 Q HA -0.116 4.224 4.340 0.000 0.000 0.202 266 Q C 2.221 178.302 176.000 0.135 0.000 0.977 266 Q CA 1.728 57.681 55.803 0.250 0.000 0.850 266 Q CB -0.457 28.459 28.738 0.297 0.000 0.901 266 Q HN 0.545 nan 8.270 nan 0.000 0.429 267 S N 1.290 117.032 115.700 0.070 0.000 2.399 267 S HA -0.115 4.356 4.470 0.000 0.000 0.231 267 S C 1.660 176.293 174.600 0.054 0.000 1.022 267 S CA 0.931 59.151 58.200 0.032 0.000 0.983 267 S CB -0.233 62.969 63.200 0.002 0.000 0.803 267 S HN 0.365 nan 8.310 nan 0.000 0.480 268 N N 1.114 119.841 118.700 0.044 0.000 2.270 268 N HA -0.084 4.657 4.740 0.000 0.000 0.181 268 N C 0.618 176.175 175.510 0.080 0.000 1.016 268 N CA 1.030 54.100 53.050 0.033 0.000 0.870 268 N CB -0.117 38.378 38.487 0.014 0.000 0.979 268 N HN 0.306 nan 8.380 nan 0.000 0.431 269 D N 0.450 120.904 120.400 0.090 0.000 2.234 269 D HA 0.006 4.646 4.640 0.000 0.000 0.205 269 D C 2.010 178.322 176.300 0.020 0.000 0.962 269 D CA 0.113 54.156 54.000 0.072 0.000 0.855 269 D CB 0.073 40.950 40.800 0.130 0.000 0.951 269 D HN 0.219 nan 8.370 nan 0.000 0.500 270 I N 0.272 120.860 120.570 0.031 0.000 2.142 270 I HA -0.273 3.897 4.170 0.000 0.000 0.240 270 I C 2.237 178.442 176.117 0.146 0.000 1.078 270 I CA 1.226 62.566 61.300 0.066 0.000 1.343 270 I CB -1.206 36.855 38.000 0.103 0.000 1.046 270 I HN 0.073 nan 8.210 nan 0.000 0.405 271 Y N 2.121 122.391 120.300 -0.050 0.000 2.114 271 Y HA -0.293 4.257 4.550 0.000 0.000 0.284 271 Y C 2.872 178.694 175.900 -0.130 0.000 1.143 271 Y CA 2.648 60.567 58.100 -0.301 0.000 1.135 271 Y CB -0.556 37.631 38.460 -0.455 0.000 0.980 271 Y HN 0.116 nan 8.280 nan 0.000 0.499 272 T N 1.020 115.644 114.554 0.115 0.000 2.597 272 T HA -0.267 4.083 4.350 0.000 0.000 0.267 272 T C 1.673 176.328 174.700 -0.076 0.000 1.053 272 T CA 1.876 63.994 62.100 0.030 0.000 1.165 272 T CB -0.507 68.394 68.868 0.055 0.000 0.863 272 T HN 0.463 nan 8.240 nan 0.000 0.427 273 N N 0.845 119.517 118.700 -0.048 0.000 2.166 273 N HA -0.040 4.700 4.740 0.000 0.000 0.186 273 N C 1.871 177.316 175.510 -0.108 0.000 1.019 273 N CA 0.785 53.800 53.050 -0.059 0.000 0.856 273 N CB -0.349 38.115 38.487 -0.038 0.000 0.993 273 N HN 0.176 nan 8.380 nan 0.000 0.426 274 L N 1.315 122.463 121.223 -0.125 0.000 2.027 274 L HA -0.071 4.269 4.340 0.000 0.000 0.206 274 L C 2.242 178.856 176.870 -0.427 0.000 1.074 274 L CA 1.084 55.801 54.840 -0.204 0.000 0.745 274 L CB -0.806 41.213 42.059 -0.066 0.000 0.898 274 L HN 0.056 nan 8.230 nan 0.000 0.433 275 L N -0.267 120.612 121.223 -0.573 0.000 2.012 275 L HA -0.172 4.168 4.340 0.000 0.000 0.210 275 L C 2.509 179.093 176.870 -0.477 0.000 1.073 275 L CA 2.172 56.424 54.840 -0.979 0.000 0.748 275 L CB -1.059 40.301 42.059 -1.165 0.000 0.891 275 L HN 0.286 nan 8.230 nan 0.000 0.431 276 A N -0.716 121.923 122.820 -0.301 0.000 1.883 276 A HA -0.263 4.057 4.320 0.000 0.000 0.217 276 A C 2.034 179.540 177.584 -0.129 0.000 1.186 276 A CA 2.043 53.978 52.037 -0.171 0.000 0.624 276 A CB -0.997 17.940 19.000 -0.104 0.000 0.822 276 A HN 0.571 nan 8.150 nan 0.000 0.444 277 D N -1.216 119.116 120.400 -0.113 0.000 2.123 277 D HA -0.165 4.475 4.640 0.000 0.000 0.196 277 D C 1.677 177.949 176.300 -0.046 0.000 0.992 277 D CA 1.407 55.360 54.000 -0.078 0.000 0.833 277 D CB -0.420 40.361 40.800 -0.032 0.000 0.954 277 D HN 0.547 nan 8.370 nan 0.000 0.455 278 Y N 1.085 121.246 120.300 -0.231 0.000 2.352 278 Y HA -0.019 4.531 4.550 0.000 0.000 0.292 278 Y C 2.242 177.986 175.900 -0.260 0.000 1.136 278 Y CA 0.383 58.341 58.100 -0.238 0.000 1.227 278 Y CB -0.276 38.162 38.460 -0.038 0.000 0.991 278 Y HN -0.011 nan 8.280 nan 0.000 0.545 279 K N -0.244 120.110 120.400 -0.077 0.000 2.155 279 K HA -0.146 4.174 4.320 0.000 0.000 0.203 279 K C 2.077 178.615 176.600 -0.104 0.000 1.052 279 K CA 1.015 57.246 56.287 -0.094 0.000 0.948 279 K CB 0.050 32.487 32.500 -0.106 0.000 0.728 279 K HN -0.013 nan 8.250 nan 0.000 0.448 280 K N 1.814 122.138 120.400 -0.127 0.000 2.097 280 K HA -0.025 4.296 4.320 0.000 0.000 0.205 280 K C 1.668 178.160 176.600 -0.180 0.000 1.050 280 K CA 1.128 57.346 56.287 -0.116 0.000 0.938 280 K CB -0.131 32.312 32.500 -0.095 0.000 0.718 280 K HN 0.043 nan 8.250 nan 0.000 0.442 281 I N 0.524 120.880 120.570 -0.357 0.000 2.315 281 I HA -0.201 3.969 4.170 0.000 0.000 0.248 281 I C 2.178 178.033 176.117 -0.436 0.000 1.117 281 I CA 1.073 62.018 61.300 -0.593 0.000 1.404 281 I CB -0.419 36.910 38.000 -1.119 0.000 1.071 281 I HN 0.252 nan 8.210 nan 0.000 0.419 282 A N 0.086 122.743 122.820 -0.271 0.000 1.969 282 A HA -0.156 4.164 4.320 0.000 0.000 0.218 282 A C 2.470 180.047 177.584 -0.013 0.000 1.169 282 A CA 1.961 53.936 52.037 -0.105 0.000 0.635 282 A CB -0.471 18.523 19.000 -0.011 0.000 0.810 282 A HN 0.378 nan 8.150 nan 0.000 0.445 283 S N -0.446 115.231 115.700 -0.037 0.000 2.395 283 S HA -0.066 4.404 4.470 0.000 0.000 0.225 283 S C 1.926 176.536 174.600 0.017 0.000 1.027 283 S CA 1.270 59.474 58.200 0.007 0.000 0.965 283 S CB -0.140 63.056 63.200 -0.006 0.000 0.812 283 S HN 0.611 nan 8.310 nan 0.000 0.482 284 K N 0.814 121.204 120.400 -0.016 0.000 2.026 284 K HA -0.021 4.299 4.320 0.000 0.000 0.208 284 K C 2.069 178.714 176.600 0.075 0.000 1.048 284 K CA 0.943 57.251 56.287 0.035 0.000 0.929 284 K CB -0.368 32.168 32.500 0.060 0.000 0.713 284 K HN 0.148 nan 8.250 nan 0.000 0.439 285 L N 1.341 122.586 121.223 0.036 0.000 2.079 285 L HA -0.183 4.157 4.340 0.000 0.000 0.210 285 L C 1.946 178.907 176.870 0.151 0.000 1.081 285 L CA 1.756 56.644 54.840 0.078 0.000 0.752 285 L CB -0.446 41.523 42.059 -0.150 0.000 0.896 285 L HN 0.019 nan 8.230 nan 0.000 0.433 286 S N -0.527 115.310 115.700 0.229 0.000 2.399 286 S HA -0.174 4.296 4.470 0.000 0.000 0.231 286 S C 1.686 176.371 174.600 0.142 0.000 1.022 286 S CA 1.422 59.796 58.200 0.289 0.000 0.983 286 S CB -0.289 63.037 63.200 0.210 0.000 0.803 286 S HN 0.515 nan 8.310 nan 0.000 0.480 287 K N 1.081 121.530 120.400 0.082 0.000 2.444 287 K HA 0.168 4.488 4.320 0.000 0.000 0.193 287 K C -0.203 176.393 176.600 -0.008 0.000 1.024 287 K CA 0.005 56.312 56.287 0.034 0.000 1.077 287 K CB 0.191 32.705 32.500 0.023 0.000 0.833 287 K HN 0.134 nan 8.250 nan 0.000 0.517 288 V N 2.475 122.369 119.914 -0.034 0.000 2.521 288 V HA -0.012 4.108 4.120 0.000 0.000 0.286 288 V C 0.235 176.238 176.094 -0.152 0.000 1.034 288 V CA 0.049 62.244 62.300 -0.174 0.000 1.045 288 V CB 0.805 32.380 31.823 -0.412 0.000 0.974 288 V HN 0.230 nan 8.190 nan 0.000 0.480 289 Q N 2.473 122.184 119.800 -0.148 0.000 2.241 289 Q HA 0.498 4.838 4.340 0.000 0.000 0.254 289 Q C -0.428 175.513 176.000 -0.099 0.000 0.917 289 Q CA -0.615 55.134 55.803 -0.090 0.000 0.919 289 Q CB 1.998 30.704 28.738 -0.052 0.000 1.237 289 Q HN 0.826 nan 8.270 nan 0.000 0.434 290 V N 0.740 120.627 119.914 -0.045 0.000 2.521 290 V HA 0.172 4.292 4.120 0.000 0.000 0.286 290 V C 0.736 176.831 176.094 0.002 0.000 1.034 290 V CA 0.563 62.857 62.300 -0.010 0.000 1.045 290 V CB 1.220 33.058 31.823 0.024 0.000 0.974 290 V HN 0.902 nan 8.190 nan 0.000 0.480 291 S N 3.140 118.849 115.700 0.016 0.000 2.517 291 S HA 0.219 4.689 4.470 0.000 0.000 0.214 291 S C 0.463 175.083 174.600 0.033 0.000 0.991 291 S CA 0.386 58.598 58.200 0.020 0.000 0.906 291 S CB -0.726 62.488 63.200 0.023 0.000 0.789 291 S HN 1.090 nan 8.310 nan 0.000 0.513 292 N N -0.186 118.542 118.700 0.047 0.000 3.186 292 N HA 0.258 4.998 4.740 0.000 0.000 0.230 292 N C -2.942 172.609 175.510 0.068 0.000 1.062 292 N CA -0.978 52.102 53.050 0.051 0.000 1.084 292 N CB 1.146 39.665 38.487 0.054 0.000 1.662 292 N HN -0.274 nan 8.380 nan 0.000 0.627 293 P HA -0.166 nan 4.420 nan 0.000 0.218 293 P C 1.321 178.672 177.300 0.085 0.000 1.147 293 P CA 0.652 63.793 63.100 0.068 0.000 0.827 293 P CB 0.246 31.977 31.700 0.052 0.000 0.778 294 L N -0.830 120.442 121.223 0.082 0.000 2.129 294 L HA -0.155 4.185 4.340 0.000 0.000 0.212 294 L C 2.076 179.027 176.870 0.134 0.000 1.087 294 L CA 1.680 56.574 54.840 0.090 0.000 0.757 294 L CB -1.459 40.647 42.059 0.079 0.000 0.896 294 L HN 0.076 nan 8.230 nan 0.000 0.434 295 L N -3.646 117.683 121.223 0.177 0.000 2.591 295 L HA 0.075 4.415 4.340 0.000 0.000 0.228 295 L C 1.637 178.711 176.870 0.340 0.000 1.133 295 L CA 0.516 55.530 54.840 0.290 0.000 0.880 295 L CB -0.584 41.660 42.059 0.308 0.000 1.033 295 L HN 0.245 nan 8.230 nan 0.000 0.450 296 N N 1.181 120.017 118.700 0.227 0.000 2.166 296 N HA -0.089 4.651 4.740 0.000 0.000 0.186 296 N C -1.040 174.595 175.510 0.208 0.000 1.019 296 N CA 1.017 54.199 53.050 0.220 0.000 0.856 296 N CB -0.582 37.993 38.487 0.147 0.000 0.993 296 N HN 0.374 nan 8.380 nan 0.000 0.426 297 P HA -0.122 nan 4.420 nan 0.000 0.225 297 P C 0.510 177.797 177.300 -0.021 0.000 1.148 297 P CA 0.876 63.995 63.100 0.032 0.000 0.779 297 P CB 0.013 31.690 31.700 -0.039 0.000 0.780 298 Y N 0.394 120.721 120.300 0.045 0.000 2.314 298 Y HA -0.096 4.454 4.550 0.000 0.000 0.293 298 Y C 2.027 177.924 175.900 -0.004 0.000 1.129 298 Y CA 1.347 59.394 58.100 -0.090 0.000 1.201 298 Y CB -0.394 38.025 38.460 -0.068 0.000 0.999 298 Y HN -0.103 nan 8.280 nan 0.000 0.541 299 K N -0.281 120.394 120.400 0.459 0.000 2.097 299 K HA -0.160 4.161 4.320 0.000 0.000 0.205 299 K C 1.408 178.171 176.600 0.272 0.000 1.050 299 K CA 1.509 58.093 56.287 0.494 0.000 0.938 299 K CB -0.106 32.660 32.500 0.444 0.000 0.718 299 K HN 0.246 nan 8.250 nan 0.000 0.442 300 D N 0.479 120.981 120.400 0.169 0.000 2.178 300 D HA -0.110 4.530 4.640 0.000 0.000 0.202 300 D C 1.882 178.188 176.300 0.010 0.000 0.974 300 D CA 0.713 54.779 54.000 0.111 0.000 0.841 300 D CB -0.201 40.642 40.800 0.073 0.000 0.953 300 D HN -0.085 nan 8.370 nan 0.000 0.478 301 V N 0.581 120.402 119.914 -0.154 0.000 2.407 301 V HA -0.230 3.890 4.120 0.000 0.000 0.248 301 V C 1.885 177.838 176.094 -0.235 0.000 1.055 301 V CA 1.339 63.452 62.300 -0.312 0.000 1.049 301 V CB -0.449 30.994 31.823 -0.632 0.000 0.662 301 V HN 0.088 nan 8.190 nan 0.000 0.455 302 F N -0.099 119.938 119.950 0.145 0.000 2.569 302 F HA 0.071 4.599 4.527 0.000 0.000 0.295 302 F C 2.301 178.210 175.800 0.182 0.000 1.115 302 F CA 0.830 58.966 58.000 0.226 0.000 1.450 302 F CB -0.482 38.750 39.000 0.387 0.000 1.107 302 F HN 0.194 nan 8.300 nan 0.000 0.563 303 E N 0.717 121.066 120.200 0.247 0.000 2.047 303 E HA -0.162 4.188 4.350 0.000 0.000 0.191 303 E C 2.387 179.103 176.600 0.194 0.000 0.987 303 E CA 1.092 57.620 56.400 0.213 0.000 0.799 303 E CB -0.087 29.780 29.700 0.279 0.000 0.752 303 E HN 0.255 nan 8.360 nan 0.000 0.449 304 A N 1.826 124.725 122.820 0.132 0.000 1.845 304 A HA -0.240 4.081 4.320 0.000 0.000 0.215 304 A C 2.158 179.786 177.584 0.073 0.000 1.195 304 A CA 1.912 54.004 52.037 0.091 0.000 0.616 304 A CB -0.653 18.371 19.000 0.041 0.000 0.832 304 A HN 0.244 nan 8.150 nan 0.000 0.443 305 K N -1.399 118.998 120.400 -0.005 0.000 2.020 305 K HA -0.209 4.111 4.320 0.000 0.000 0.212 305 K C 1.536 178.006 176.600 -0.216 0.000 1.050 305 K CA 2.105 58.292 56.287 -0.166 0.000 0.929 305 K CB -0.370 31.867 32.500 -0.437 0.000 0.714 305 K HN 0.584 nan 8.250 nan 0.000 0.443 306 Y N -0.093 120.221 120.300 0.023 0.000 2.490 306 Y HA 0.179 4.729 4.550 0.000 0.000 0.281 306 Y C 1.052 177.043 175.900 0.152 0.000 1.174 306 Y CA 0.345 58.399 58.100 -0.077 0.000 1.295 306 Y CB 0.483 38.751 38.460 -0.320 0.000 1.062 306 Y HN 0.384 nan 8.280 nan 0.000 0.522 307 G N 1.346 110.303 108.800 0.262 0.000 2.314 307 G HA2 -0.275 3.686 3.960 0.000 0.000 0.292 307 G HA3 -0.275 3.686 3.960 0.000 0.000 0.292 307 G C -0.325 174.729 174.900 0.256 0.000 1.059 307 G CA -0.025 45.234 45.100 0.264 0.000 0.982 307 G HN 0.305 nan 8.290 nan 0.000 0.505 308 L N -0.513 120.857 121.223 0.245 0.000 2.352 308 L HA 0.718 5.058 4.340 0.000 0.000 0.269 308 L C -0.104 176.917 176.870 0.252 0.000 1.034 308 L CA -1.137 53.854 54.840 0.252 0.000 0.806 308 L CB 1.212 43.441 42.059 0.283 0.000 1.244 308 L HN 0.008 nan 8.230 nan 0.000 0.447 309 D N 0.594 121.131 120.400 0.228 0.000 2.457 309 D HA 0.325 4.965 4.640 0.000 0.000 0.240 309 D C -0.917 175.449 176.300 0.110 0.000 1.041 309 D CA -0.498 53.598 54.000 0.160 0.000 0.861 309 D CB 2.735 43.598 40.800 0.104 0.000 1.394 309 D HN 0.280 nan 8.370 nan 0.000 0.473 310 K N 1.818 122.215 120.400 -0.004 0.000 2.307 310 K HA 0.236 4.556 4.320 0.000 0.000 0.263 310 K C -0.594 175.936 176.600 -0.118 0.000 0.973 310 K CA -0.671 55.485 56.287 -0.218 0.000 0.846 310 K CB 0.957 33.229 32.500 -0.380 0.000 1.100 310 K HN 0.388 nan 8.250 nan 0.000 0.438 311 D N 3.097 123.434 120.400 -0.106 0.000 2.447 311 D HA 0.081 4.721 4.640 0.000 0.000 0.265 311 D C 0.992 177.254 176.300 -0.062 0.000 1.250 311 D CA -0.297 53.669 54.000 -0.057 0.000 1.046 311 D CB 0.492 41.271 40.800 -0.034 0.000 1.095 311 D HN 0.394 nan 8.370 nan 0.000 0.555 312 A N -0.382 122.417 122.820 -0.036 0.000 2.076 312 A HA -0.115 4.205 4.320 0.000 0.000 0.220 312 A C 1.979 179.542 177.584 -0.034 0.000 1.160 312 A CA 1.419 53.438 52.037 -0.029 0.000 0.653 312 A CB -0.791 18.199 19.000 -0.016 0.000 0.801 312 A HN 0.444 nan 8.150 nan 0.000 0.455 313 S N -1.647 114.030 115.700 -0.039 0.000 2.593 313 S HA 0.348 4.818 4.470 0.000 0.000 0.217 313 S C 1.389 175.956 174.600 -0.054 0.000 0.966 313 S CA 0.744 58.923 58.200 -0.035 0.000 0.914 313 S CB 0.016 63.201 63.200 -0.025 0.000 0.776 313 S HN 1.592 nan 8.310 nan 0.000 0.523 314 G N 1.475 110.220 108.800 -0.093 0.000 2.136 314 G HA2 -0.197 3.763 3.960 0.000 0.000 0.242 314 G HA3 -0.197 3.763 3.960 0.000 0.000 0.242 314 G C -0.058 174.718 174.900 -0.207 0.000 0.989 314 G CA -0.298 44.715 45.100 -0.144 0.000 0.682 314 G HN 0.418 nan 8.290 nan 0.000 0.522 315 I N 0.477 120.948 120.570 -0.166 0.000 2.392 315 I HA 0.473 4.643 4.170 0.000 0.000 0.295 315 I C 0.485 176.509 176.117 -0.155 0.000 0.985 315 I CA -1.485 59.750 61.300 -0.108 0.000 1.221 315 I CB 0.830 38.818 38.000 -0.020 0.000 1.366 315 I HN 0.025 nan 8.210 nan 0.000 0.467 316 Y N 3.436 123.761 120.300 0.042 0.000 2.335 316 Y HA 0.455 5.005 4.550 0.000 0.000 0.323 316 Y C 0.835 176.754 175.900 0.032 0.000 1.224 316 Y CA -0.068 58.063 58.100 0.051 0.000 1.241 316 Y CB 1.465 39.966 38.460 0.067 0.000 1.235 316 Y HN 0.628 nan 8.280 nan 0.000 0.492 317 S N -0.527 115.300 115.700 0.211 0.000 2.547 317 S HA 0.547 5.018 4.470 0.000 0.000 0.270 317 S C -1.654 173.019 174.600 0.122 0.000 1.150 317 S CA -1.119 57.151 58.200 0.118 0.000 0.850 317 S CB 0.683 63.926 63.200 0.071 0.000 1.118 317 S HN 0.356 nan 8.310 nan 0.000 0.461 318 V N 3.241 123.202 119.914 0.078 0.000 2.521 318 V HA 0.271 4.391 4.120 0.000 0.000 0.286 318 V C 0.596 176.749 176.094 0.099 0.000 1.034 318 V CA -0.426 61.931 62.300 0.095 0.000 1.045 318 V CB 0.502 32.334 31.823 0.016 0.000 0.974 318 V HN 0.904 nan 8.190 nan 0.000 0.480 319 N N 5.716 124.506 118.700 0.149 0.000 2.439 319 N HA 0.107 4.847 4.740 0.000 0.000 0.243 319 N C 1.018 176.633 175.510 0.175 0.000 1.088 319 N CA -0.421 52.714 53.050 0.141 0.000 0.940 319 N CB 0.764 39.340 38.487 0.148 0.000 1.180 319 N HN 0.510 nan 8.380 nan 0.000 0.505 320 I N 2.503 123.156 120.570 0.138 0.000 2.236 320 I HA -0.305 3.865 4.170 0.000 0.000 0.249 320 I C 2.094 178.358 176.117 0.245 0.000 1.102 320 I CA 1.021 62.428 61.300 0.179 0.000 1.365 320 I CB -0.919 37.154 38.000 0.123 0.000 1.051 320 I HN 0.672 nan 8.210 nan 0.000 0.420 321 N N 1.202 120.009 118.700 0.179 0.000 2.171 321 N HA -0.173 4.567 4.740 0.000 0.000 0.184 321 N C 1.800 177.414 175.510 0.173 0.000 1.021 321 N CA 1.060 54.205 53.050 0.158 0.000 0.854 321 N CB 0.175 38.729 38.487 0.111 0.000 0.994 321 N HN 0.392 nan 8.380 nan 0.000 0.426 322 K N -0.109 120.403 120.400 0.186 0.000 2.097 322 K HA -0.142 4.178 4.320 0.000 0.000 0.206 322 K C 1.919 178.661 176.600 0.237 0.000 1.049 322 K CA 1.007 57.406 56.287 0.186 0.000 0.933 322 K CB -0.292 32.322 32.500 0.191 0.000 0.717 322 K HN 0.146 nan 8.250 nan 0.000 0.442 323 F N 2.929 122.970 119.950 0.151 0.000 2.134 323 F HA -0.222 4.305 4.527 0.000 0.000 0.299 323 F C 1.689 177.591 175.800 0.171 0.000 1.097 323 F CA 1.455 59.554 58.000 0.166 0.000 1.264 323 F CB -0.245 38.808 39.000 0.089 0.000 1.001 323 F HN 0.038 nan 8.300 nan 0.000 0.479 324 N N 0.781 119.578 118.700 0.163 0.000 2.104 324 N HA -0.191 4.549 4.740 0.000 0.000 0.190 324 N C 1.459 177.001 175.510 0.054 0.000 1.024 324 N CA 1.706 54.821 53.050 0.107 0.000 0.853 324 N CB -0.722 37.873 38.487 0.181 0.000 1.008 324 N HN 0.381 nan 8.380 nan 0.000 0.424 325 D N 1.010 121.445 120.400 0.057 0.000 2.117 325 D HA -0.021 4.620 4.640 0.000 0.000 0.198 325 D C 2.195 178.492 176.300 -0.006 0.000 0.982 325 D CA 0.412 54.432 54.000 0.033 0.000 0.828 325 D CB -0.264 40.563 40.800 0.046 0.000 0.967 325 D HN 0.273 nan 8.370 nan 0.000 0.464 326 I N 0.315 120.879 120.570 -0.009 0.000 2.127 326 I HA -0.284 3.886 4.170 0.000 0.000 0.241 326 I C 2.299 178.338 176.117 -0.130 0.000 1.075 326 I CA 0.814 62.087 61.300 -0.045 0.000 1.334 326 I CB -0.287 37.752 38.000 0.065 0.000 1.040 326 I HN -0.101 nan 8.210 nan 0.000 0.405 327 F N 1.924 121.655 119.950 -0.365 0.000 2.043 327 F HA -0.322 4.206 4.527 0.001 0.000 0.297 327 F C 2.637 178.375 175.800 -0.103 0.000 1.121 327 F CA 2.140 59.955 58.000 -0.307 0.000 1.199 327 F CB -0.401 38.351 39.000 -0.412 0.000 0.968 327 F HN -0.116 nan 8.300 nan 0.000 0.478 328 K N 0.487 120.910 120.400 0.039 0.000 2.015 328 K HA -0.333 3.987 4.320 0.000 0.000 0.216 328 K C 2.361 178.858 176.600 -0.171 0.000 1.052 328 K CA 2.289 58.555 56.287 -0.035 0.000 0.937 328 K CB -0.457 32.041 32.500 -0.004 0.000 0.719 328 K HN 0.257 nan 8.250 nan 0.000 0.446 329 K N 0.705 120.995 120.400 -0.184 0.000 2.074 329 K HA -0.175 4.146 4.320 0.000 0.000 0.209 329 K C 2.219 178.645 176.600 -0.289 0.000 1.048 329 K CA 1.662 57.795 56.287 -0.255 0.000 0.926 329 K CB -0.179 32.233 32.500 -0.148 0.000 0.713 329 K HN 0.197 nan 8.250 nan 0.000 0.444 330 L N -0.341 120.673 121.223 -0.349 0.000 1.990 330 L HA -0.231 4.109 4.340 0.000 0.000 0.213 330 L C 1.926 178.496 176.870 -0.500 0.000 1.072 330 L CA 1.594 56.142 54.840 -0.486 0.000 0.755 330 L CB -0.449 41.083 42.059 -0.877 0.000 0.889 330 L HN 0.295 nan 8.230 nan 0.000 0.432 331 Y N -0.980 119.137 120.300 -0.305 0.000 2.466 331 Y HA -0.020 4.530 4.550 0.000 0.000 0.272 331 Y C 2.591 178.374 175.900 -0.194 0.000 1.169 331 Y CA 0.470 58.432 58.100 -0.230 0.000 1.285 331 Y CB -0.337 37.883 38.460 -0.399 0.000 1.078 331 Y HN 0.209 nan 8.280 nan 0.000 0.523 332 S N -0.724 114.830 115.700 -0.243 0.000 2.555 332 S HA -0.038 4.432 4.470 0.000 0.000 0.230 332 S C 0.081 174.415 174.600 -0.444 0.000 0.978 332 S CA 0.086 58.064 58.200 -0.370 0.000 0.934 332 S CB -0.757 62.125 63.200 -0.530 0.000 0.766 332 S HN 0.139 nan 8.310 nan 0.000 0.533 333 F N 3.211 123.117 119.950 -0.074 0.000 2.334 333 F HA 0.510 5.038 4.527 0.000 0.000 0.367 333 F C 0.800 176.547 175.800 -0.089 0.000 1.115 333 F CA -0.613 57.334 58.000 -0.088 0.000 1.116 333 F CB 1.137 40.054 39.000 -0.138 0.000 1.230 333 F HN 0.110 nan 8.300 nan 0.000 0.484 334 T N -0.903 113.699 114.554 0.079 0.000 2.916 334 T HA 0.720 5.070 4.350 0.000 0.000 0.292 334 T C 0.758 175.456 174.700 -0.003 0.000 1.055 334 T CA -0.402 61.705 62.100 0.011 0.000 1.009 334 T CB 1.912 70.773 68.868 -0.011 0.000 1.118 334 T HN 0.447 nan 8.240 nan 0.000 0.497 335 A N 1.151 123.944 122.820 -0.044 0.000 1.873 335 A HA 0.121 4.441 4.320 0.000 0.000 0.215 335 A C 1.888 179.397 177.584 -0.125 0.000 1.186 335 A CA 1.116 53.144 52.037 -0.015 0.000 0.616 335 A CB -1.260 17.871 19.000 0.219 0.000 0.823 335 A HN 0.886 nan 8.150 nan 0.000 0.442 336 F N 0.726 120.381 119.950 -0.491 0.000 2.065 336 F HA -0.274 4.253 4.527 0.000 0.000 0.298 336 F C 2.010 177.687 175.800 -0.205 0.000 1.112 336 F CA 2.362 60.087 58.000 -0.457 0.000 1.212 336 F CB -0.242 38.428 39.000 -0.551 0.000 0.975 336 F HN 0.379 nan 8.300 nan 0.000 0.476 337 D N -0.008 120.505 120.400 0.189 0.000 2.084 337 D HA -0.196 4.445 4.640 0.000 0.000 0.194 337 D C 2.319 178.668 176.300 0.082 0.000 0.990 337 D CA 1.584 55.670 54.000 0.144 0.000 0.826 337 D CB -0.229 40.615 40.800 0.074 0.000 0.971 337 D HN 0.293 nan 8.370 nan 0.000 0.453 338 L N 0.188 121.463 121.223 0.087 0.000 2.081 338 L HA -0.220 4.120 4.340 0.000 0.000 0.212 338 L C 2.503 179.490 176.870 0.195 0.000 1.080 338 L CA 1.066 56.010 54.840 0.174 0.000 0.754 338 L CB -0.520 41.638 42.059 0.165 0.000 0.893 338 L HN 0.110 nan 8.230 nan 0.000 0.433 339 A N -0.283 122.545 122.820 0.012 0.000 1.883 339 A HA -0.231 4.089 4.320 0.000 0.000 0.217 339 A C 2.357 179.917 177.584 -0.039 0.000 1.186 339 A CA 2.472 54.464 52.037 -0.074 0.000 0.624 339 A CB -1.009 17.831 19.000 -0.266 0.000 0.822 339 A HN 0.390 nan 8.150 nan 0.000 0.444 340 T N 0.079 114.599 114.554 -0.055 0.000 2.759 340 T HA -0.136 4.214 4.350 0.000 0.000 0.269 340 T C 1.681 176.404 174.700 0.037 0.000 1.042 340 T CA 1.814 63.914 62.100 -0.000 0.000 1.140 340 T CB -0.220 68.668 68.868 0.033 0.000 0.864 340 T HN 0.556 nan 8.240 nan 0.000 0.455 341 K N -0.344 120.081 120.400 0.042 0.000 2.487 341 K HA 0.156 4.476 4.320 0.000 0.000 0.192 341 K C 0.689 177.197 176.600 -0.152 0.000 1.027 341 K CA 0.423 56.686 56.287 -0.040 0.000 1.054 341 K CB 0.105 32.572 32.500 -0.054 0.000 0.824 341 K HN 0.320 nan 8.250 nan 0.000 0.510 342 F N 0.811 120.738 119.950 -0.038 0.000 2.706 342 F HA 0.103 4.630 4.527 0.000 0.000 0.313 342 F C -0.066 175.714 175.800 -0.033 0.000 1.096 342 F CA -0.200 57.773 58.000 -0.044 0.000 1.219 342 F CB 0.439 39.400 39.000 -0.065 0.000 1.051 342 F HN -0.063 nan 8.300 nan 0.000 0.568 343 Q N -0.103 119.774 119.800 0.127 0.000 2.481 343 Q HA -0.169 4.171 4.340 0.000 0.000 0.272 343 Q C -0.762 175.283 176.000 0.075 0.000 1.157 343 Q CA 0.227 56.153 55.803 0.204 0.000 0.935 343 Q CB -1.994 26.865 28.738 0.202 0.000 1.338 343 Q HN 0.127 nan 8.270 nan 0.000 0.494 344 V N 0.615 120.410 119.914 -0.199 0.000 2.483 344 V HA 0.351 4.471 4.120 0.000 0.000 0.295 344 V C 0.212 175.783 176.094 -0.871 0.000 1.035 344 V CA -0.656 61.387 62.300 -0.428 0.000 0.896 344 V CB 1.885 33.606 31.823 -0.171 0.000 0.986 344 V HN 0.152 nan 8.190 nan 0.000 0.447 345 K N 3.934 123.658 120.400 -1.126 0.000 2.205 345 K HA 0.615 4.935 4.320 0.000 0.000 0.279 345 K C -0.444 175.952 176.600 -0.340 0.000 1.027 345 K CA -0.330 55.392 56.287 -0.941 0.000 0.932 345 K CB 0.798 32.697 32.500 -1.003 0.000 1.032 345 K HN 0.977 nan 8.250 nan 0.000 0.466 346 C N 2.177 121.236 119.300 -0.402 0.000 3.080 346 C HA 0.657 5.117 4.460 0.000 0.000 0.307 346 C C -0.105 174.438 174.990 -0.745 0.000 1.311 346 C CA -1.393 57.264 59.018 -0.601 0.000 1.533 346 C CB 0.972 28.480 27.740 -0.386 0.000 1.970 346 C HN 1.103 nan 8.230 nan 0.000 0.467 347 R N 1.315 121.186 120.500 -1.048 0.000 2.905 347 R HA 0.227 4.567 4.340 0.000 0.000 0.273 347 R C 0.789 177.128 176.300 0.065 0.000 1.033 347 R CA 0.744 56.552 56.100 -0.486 0.000 1.182 347 R CB 0.302 30.366 30.300 -0.394 0.000 1.097 347 R HN 0.926 nan 8.270 nan 0.000 0.504 348 Q N -0.506 119.424 119.800 0.218 0.000 2.398 348 Q HA 0.083 4.423 4.340 0.000 0.000 0.204 348 Q C 0.193 176.539 176.000 0.576 0.000 0.932 348 Q CA 0.767 56.810 55.803 0.399 0.000 0.916 348 Q CB 0.585 29.507 28.738 0.308 0.000 1.024 348 Q HN 0.635 nan 8.270 nan 0.000 0.504 349 T N -1.444 113.356 114.554 0.411 0.000 2.900 349 T HA 0.263 4.613 4.350 0.000 0.000 0.303 349 T C -0.675 173.810 174.700 -0.360 0.000 1.142 349 T CA -0.850 61.426 62.100 0.292 0.000 1.007 349 T CB 0.802 69.787 68.868 0.195 0.000 1.156 349 T HN 0.210 nan 8.240 nan 0.000 0.490 350 Y N 5.376 125.165 120.300 -0.852 0.000 2.060 350 Y HA 0.200 4.751 4.550 0.000 0.000 0.276 350 Y C 1.035 176.746 175.900 -0.314 0.000 1.127 350 Y CA 1.116 58.596 58.100 -1.034 0.000 1.104 350 Y CB -0.230 37.963 38.460 -0.445 0.000 0.983 350 Y HN 0.531 nan 8.280 nan 0.000 0.483 351 I N 1.880 122.208 120.570 -0.404 0.000 2.919 351 I HA 0.178 4.348 4.170 0.000 0.000 0.303 351 I C 0.791 176.759 176.117 -0.248 0.000 1.221 351 I CA 1.740 62.801 61.300 -0.397 0.000 1.444 351 I CB -0.824 37.157 38.000 -0.032 0.000 1.331 351 I HN 0.625 nan 8.210 nan 0.000 0.572 352 G N 6.611 115.234 108.800 -0.296 0.000 2.337 352 G HA2 0.102 4.062 3.960 0.000 0.000 0.310 352 G HA3 0.102 4.062 3.960 0.000 0.000 0.310 352 G C -1.436 173.161 174.900 -0.506 0.000 1.534 352 G CA -0.841 44.037 45.100 -0.370 0.000 0.982 352 G HN 0.445 nan 8.290 nan 0.000 0.672 353 Q N -0.279 119.117 119.800 -0.672 0.000 2.312 353 Q HA 0.655 4.995 4.340 0.000 0.000 0.263 353 Q C -1.430 174.099 176.000 -0.784 0.000 0.995 353 Q CA -0.418 55.098 55.803 -0.478 0.000 0.853 353 Q CB 2.443 31.026 28.738 -0.260 0.000 1.300 353 Q HN 0.563 nan 8.270 nan 0.000 0.448 354 Y N -0.053 120.174 120.300 -0.121 0.000 2.492 354 Y HA 0.250 4.800 4.550 0.000 0.000 0.346 354 Y C -0.035 175.749 175.900 -0.193 0.000 0.997 354 Y CA -1.203 56.845 58.100 -0.085 0.000 1.025 354 Y CB 1.589 40.079 38.460 0.050 0.000 1.263 354 Y HN 0.389 nan 8.280 nan 0.000 0.454 355 K N 1.813 122.192 120.400 -0.035 0.000 2.412 355 K HA 0.209 4.529 4.320 0.000 0.000 0.281 355 K C -1.698 174.628 176.600 -0.457 0.000 1.027 355 K CA 0.135 56.284 56.287 -0.231 0.000 0.989 355 K CB 0.066 32.410 32.500 -0.260 0.000 0.935 355 K HN 0.546 nan 8.250 nan 0.000 0.475 356 Y N 3.658 123.627 120.300 -0.551 0.000 2.320 356 Y HA 0.442 4.992 4.550 0.000 0.000 0.324 356 Y C -0.305 175.099 175.900 -0.826 0.000 1.190 356 Y CA -0.045 57.632 58.100 -0.706 0.000 1.215 356 Y CB 0.884 38.477 38.460 -1.444 0.000 1.221 356 Y HN 0.440 nan 8.280 nan 0.000 0.486 357 F N 0.700 120.621 119.950 -0.047 0.000 2.613 357 F HA 0.424 4.951 4.527 0.000 0.000 0.314 357 F C -0.467 175.366 175.800 0.054 0.000 1.075 357 F CA -1.474 56.528 58.000 0.003 0.000 0.945 357 F CB 1.869 40.831 39.000 -0.062 0.000 1.310 357 F HN 0.167 nan 8.300 nan 0.000 0.467 358 K N 2.516 123.007 120.400 0.151 0.000 2.211 358 K HA 0.603 4.923 4.320 0.000 0.000 0.275 358 K C -1.225 175.276 176.600 -0.164 0.000 1.024 358 K CA -0.374 55.725 56.287 -0.314 0.000 0.887 358 K CB 0.656 32.908 32.500 -0.414 0.000 1.084 358 K HN 0.610 nan 8.250 nan 0.000 0.463 359 L N 3.000 124.108 121.223 -0.192 0.000 2.371 359 L HA 0.197 4.537 4.340 0.000 0.000 0.272 359 L C 0.422 177.240 176.870 -0.085 0.000 1.124 359 L CA -0.625 54.160 54.840 -0.092 0.000 0.816 359 L CB 1.452 43.495 42.059 -0.027 0.000 1.129 359 L HN 0.696 nan 8.230 nan 0.000 0.448 360 S N 1.383 117.056 115.700 -0.044 0.000 2.566 360 S HA -0.082 4.388 4.470 0.000 0.000 0.280 360 S C 0.388 174.984 174.600 -0.007 0.000 1.343 360 S CA -0.443 57.743 58.200 -0.023 0.000 1.036 360 S CB 0.030 63.229 63.200 -0.002 0.000 0.866 360 S HN 0.678 nan 8.310 nan 0.000 0.526 361 N N 1.457 120.154 118.700 -0.005 0.000 2.182 361 N HA -0.117 4.624 4.740 0.000 0.000 0.283 361 N C 0.609 176.125 175.510 0.009 0.000 1.380 361 N CA 0.366 53.417 53.050 0.001 0.000 0.874 361 N CB -0.315 38.179 38.487 0.013 0.000 1.190 361 N HN 0.594 nan 8.380 nan 0.000 0.494 362 L N 3.132 124.337 121.223 -0.031 0.000 2.275 362 L HA -0.109 4.231 4.340 0.000 0.000 0.215 362 L C 1.578 178.450 176.870 0.004 0.000 1.119 362 L CA 0.650 55.447 54.840 -0.073 0.000 0.790 362 L CB -0.167 41.760 42.059 -0.221 0.000 0.919 362 L HN 0.629 nan 8.230 nan 0.000 0.443 363 L N -0.376 120.855 121.223 0.013 0.000 2.650 363 L HA -0.000 4.340 4.340 0.000 0.000 0.235 363 L C 0.824 177.721 176.870 0.045 0.000 1.149 363 L CA -0.037 54.822 54.840 0.032 0.000 0.887 363 L CB -0.546 41.524 42.059 0.018 0.000 1.021 363 L HN 0.236 nan 8.230 nan 0.000 0.441 364 N N 0.836 119.570 118.700 0.057 0.000 2.437 364 N HA -0.010 4.731 4.740 0.000 0.000 0.243 364 N C 0.246 175.804 175.510 0.079 0.000 1.041 364 N CA -0.046 53.039 53.050 0.059 0.000 0.940 364 N CB 1.032 39.553 38.487 0.057 0.000 1.133 364 N HN 0.055 nan 8.380 nan 0.000 0.506 365 D N 1.535 121.970 120.400 0.059 0.000 2.350 365 D HA -0.044 4.596 4.640 0.000 0.000 0.216 365 D C 0.923 177.250 176.300 0.046 0.000 0.968 365 D CA 0.795 54.825 54.000 0.050 0.000 0.894 365 D CB 0.448 41.265 40.800 0.028 0.000 0.909 365 D HN 0.444 nan 8.370 nan 0.000 0.520 366 S N -0.143 115.587 115.700 0.052 0.000 2.461 366 S HA 0.054 4.524 4.470 0.000 0.000 0.228 366 S C 2.024 176.669 174.600 0.075 0.000 1.005 366 S CA 0.253 58.482 58.200 0.048 0.000 0.942 366 S CB 0.461 63.684 63.200 0.039 0.000 0.776 366 S HN 0.279 nan 8.310 nan 0.000 0.514 367 I N -1.589 119.049 120.570 0.112 0.000 2.681 367 I HA 0.149 4.320 4.170 0.000 0.000 0.247 367 I C 0.189 176.465 176.117 0.266 0.000 1.091 367 I CA 0.548 61.960 61.300 0.187 0.000 1.442 367 I CB 0.196 38.316 38.000 0.200 0.000 1.219 367 I HN 0.164 nan 8.210 nan 0.000 0.451 368 Y N 2.987 123.306 120.300 0.032 0.000 2.332 368 Y HA 0.349 4.899 4.550 0.000 0.000 0.326 368 Y C -0.513 175.341 175.900 -0.077 0.000 0.978 368 Y CA -1.416 56.620 58.100 -0.107 0.000 1.205 368 Y CB 0.607 38.907 38.460 -0.266 0.000 1.131 368 Y HN 0.176 nan 8.280 nan 0.000 0.462 369 N N 3.585 122.125 118.700 -0.266 0.000 2.525 369 N HA 0.359 5.099 4.740 0.000 0.000 0.288 369 N C 0.324 175.661 175.510 -0.288 0.000 1.242 369 N CA -0.666 52.283 53.050 -0.167 0.000 0.905 369 N CB 0.948 39.379 38.487 -0.092 0.000 1.258 369 N HN 0.587 nan 8.380 nan 0.000 0.551 370 I N -0.281 120.215 120.570 -0.124 0.000 2.133 370 I HA -0.262 3.908 4.170 0.000 0.000 0.238 370 I C 2.177 178.240 176.117 -0.089 0.000 1.074 370 I CA 1.767 63.016 61.300 -0.084 0.000 1.342 370 I CB -0.398 37.593 38.000 -0.015 0.000 1.053 370 I HN 0.770 nan 8.210 nan 0.000 0.404 371 S N -0.139 115.521 115.700 -0.067 0.000 2.419 371 S HA -0.162 4.308 4.470 0.000 0.000 0.233 371 S C 1.517 176.084 174.600 -0.056 0.000 1.016 371 S CA 1.354 59.526 58.200 -0.047 0.000 0.974 371 S CB -0.264 62.913 63.200 -0.039 0.000 0.786 371 S HN 0.556 nan 8.310 nan 0.000 0.492 372 E N -0.095 120.038 120.200 -0.112 0.000 2.571 372 E HA 0.373 4.723 4.350 0.000 0.000 0.222 372 E C 1.201 177.671 176.600 -0.217 0.000 0.904 372 E CA 0.077 56.416 56.400 -0.101 0.000 1.157 372 E CB 0.996 30.663 29.700 -0.055 0.000 1.158 372 E HN 0.515 nan 8.360 nan 0.000 0.540 373 G N 1.450 109.946 108.800 -0.508 0.000 2.536 373 G HA2 -0.392 3.568 3.960 0.000 0.000 0.280 373 G HA3 -0.392 3.568 3.960 0.000 0.000 0.280 373 G C 0.451 174.988 174.900 -0.605 0.000 1.152 373 G CA 0.606 45.055 45.100 -1.085 0.000 0.970 373 G HN 0.194 nan 8.290 nan 0.000 0.549 374 Y N 1.757 121.974 120.300 -0.137 0.000 2.337 374 Y HA 0.115 4.666 4.550 0.000 0.000 0.293 374 Y C 2.178 178.095 175.900 0.028 0.000 1.123 374 Y CA 1.344 59.470 58.100 0.043 0.000 1.201 374 Y CB -0.367 38.171 38.460 0.129 0.000 1.011 374 Y HN 0.410 nan 8.280 nan 0.000 0.545 375 N N 1.379 120.189 118.700 0.182 0.000 2.971 375 N HA 0.182 4.922 4.740 0.000 0.000 0.294 375 N C -0.983 174.571 175.510 0.072 0.000 1.210 375 N CA -0.089 53.050 53.050 0.147 0.000 1.157 375 N CB -0.254 38.351 38.487 0.196 0.000 1.450 375 N HN 0.159 nan 8.380 nan 0.000 0.527 376 I N 1.333 121.938 120.570 0.060 0.000 2.342 376 I HA 0.117 4.288 4.170 0.000 0.000 0.291 376 I C 0.821 176.951 176.117 0.021 0.000 1.010 376 I CA -0.588 60.727 61.300 0.025 0.000 1.308 376 I CB 0.525 38.538 38.000 0.022 0.000 1.400 376 I HN 0.453 nan 8.210 nan 0.000 0.488 377 N N 3.985 122.691 118.700 0.009 0.000 1.504 377 N HA -0.345 4.395 4.740 0.000 0.000 0.155 377 N C 0.880 176.392 175.510 0.004 0.000 0.736 377 N CA 1.897 54.949 53.050 0.004 0.000 1.095 377 N CB -0.805 37.684 38.487 0.003 0.000 1.315 377 N HN 0.801 nan 8.380 nan 0.000 0.467 378 N N 1.670 120.371 118.700 0.003 0.000 2.571 378 N HA 0.114 4.855 4.740 0.000 0.000 0.189 378 N C 1.465 176.977 175.510 0.004 0.000 1.154 378 N CA 0.327 53.376 53.050 -0.003 0.000 0.907 378 N CB -0.307 38.177 38.487 -0.006 0.000 0.977 378 N HN 0.445 nan 8.380 nan 0.000 0.449 379 L N -0.228 121.008 121.223 0.021 0.000 2.478 379 L HA -0.044 4.296 4.340 0.000 0.000 0.223 379 L C 1.730 178.631 176.870 0.052 0.000 1.140 379 L CA 0.463 55.329 54.840 0.043 0.000 0.842 379 L CB -0.171 41.929 42.059 0.069 0.000 0.953 379 L HN 0.159 nan 8.230 nan 0.000 0.452 380 K N -0.338 120.079 120.400 0.028 0.000 2.280 380 K HA -0.039 4.281 4.320 0.000 0.000 0.202 380 K C 0.619 177.141 176.600 -0.131 0.000 1.047 380 K CA 0.399 56.690 56.287 0.006 0.000 0.942 380 K CB -1.431 31.070 32.500 0.001 0.000 0.739 380 K HN -0.032 nan 8.250 nan 0.000 0.457 381 V N 3.621 123.475 119.914 -0.100 0.000 2.539 381 V HA -0.100 4.020 4.120 0.000 0.000 0.300 381 V C 0.105 176.092 176.094 -0.179 0.000 1.019 381 V CA 0.326 62.543 62.300 -0.139 0.000 1.160 381 V CB -0.658 31.124 31.823 -0.068 0.000 0.901 381 V HN 0.612 nan 8.190 nan 0.000 0.481 382 N N 4.447 122.953 118.700 -0.324 0.000 2.677 382 N HA -0.283 4.458 4.740 0.000 0.000 0.249 382 N C 0.051 175.473 175.510 -0.146 0.000 1.073 382 N CA 1.148 54.020 53.050 -0.296 0.000 0.737 382 N CB -1.086 37.384 38.487 -0.028 0.000 0.999 382 N HN 0.762 nan 8.380 nan 0.000 0.543 383 F N -1.860 118.100 119.950 0.017 0.000 3.027 383 F HA -0.282 4.246 4.527 0.000 0.000 0.276 383 F C 1.665 177.563 175.800 0.165 0.000 0.967 383 F CA 0.939 58.951 58.000 0.020 0.000 0.929 383 F CB -2.103 36.803 39.000 -0.157 0.000 0.873 383 F HN 0.294 nan 8.300 nan 0.000 0.787 384 R N 1.106 121.735 120.500 0.216 0.000 2.127 384 R HA -0.126 4.215 4.340 0.000 0.000 0.238 384 R C 2.329 178.718 176.300 0.148 0.000 1.134 384 R CA 1.629 57.830 56.100 0.167 0.000 0.975 384 R CB -0.584 29.758 30.300 0.069 0.000 0.865 384 R HN 0.601 nan 8.270 nan 0.000 0.447 385 G N -0.025 108.875 108.800 0.167 0.000 2.448 385 G HA2 -0.246 3.715 3.960 0.000 0.000 0.219 385 G HA3 -0.246 3.715 3.960 0.000 0.000 0.219 385 G C 1.107 176.066 174.900 0.097 0.000 1.127 385 G CA 0.262 45.447 45.100 0.143 0.000 0.766 385 G HN 0.415 nan 8.290 nan 0.000 0.552 386 Q N -0.197 119.722 119.800 0.199 0.000 2.360 386 Q HA 0.105 4.445 4.340 0.000 0.000 0.202 386 Q C 0.379 176.462 176.000 0.138 0.000 0.915 386 Q CA -0.471 55.422 55.803 0.151 0.000 0.943 386 Q CB 0.247 29.151 28.738 0.277 0.000 1.064 386 Q HN 0.242 nan 8.270 nan 0.000 0.511 387 N N 0.434 119.164 118.700 0.050 0.000 2.420 387 N HA 0.089 4.829 4.740 0.000 0.000 0.262 387 N C 0.117 175.439 175.510 -0.313 0.000 1.144 387 N CA 0.029 52.901 53.050 -0.297 0.000 0.952 387 N CB 1.358 39.708 38.487 -0.229 0.000 1.081 387 N HN 0.148 nan 8.380 nan 0.000 0.480 388 A N 3.812 126.389 122.820 -0.405 0.000 2.248 388 A HA -0.054 4.266 4.320 0.000 0.000 0.210 388 A C 0.079 177.484 177.584 -0.299 0.000 1.174 388 A CA 0.710 52.525 52.037 -0.369 0.000 0.750 388 A CB -0.251 18.500 19.000 -0.416 0.000 0.780 388 A HN 0.754 nan 8.150 nan 0.000 0.478 389 N N -1.221 117.317 118.700 -0.271 0.000 2.687 389 N HA 0.561 5.301 4.740 0.000 0.000 0.275 389 N C -0.289 175.123 175.510 -0.163 0.000 1.789 389 N CA -0.130 52.800 53.050 -0.200 0.000 0.806 389 N CB 1.176 39.551 38.487 -0.187 0.000 1.256 389 N HN 0.208 nan 8.380 nan 0.000 0.500 390 L N -1.054 120.085 121.223 -0.140 0.000 3.727 390 L HA 0.204 4.544 4.340 0.000 0.000 0.408 390 L C -0.423 176.399 176.870 -0.080 0.000 0.948 390 L CA 0.223 55.006 54.840 -0.095 0.000 1.783 390 L CB 0.503 42.513 42.059 -0.081 0.000 2.507 390 L HN 0.155 nan 8.230 nan 0.000 0.572 391 N N 0.621 119.257 118.700 -0.107 0.000 2.646 391 N HA 0.215 4.956 4.740 0.000 0.000 0.296 391 N C -2.115 173.306 175.510 -0.148 0.000 1.886 391 N CA -0.878 52.113 53.050 -0.097 0.000 0.855 391 N CB 1.228 39.671 38.487 -0.074 0.000 1.336 391 N HN 0.039 nan 8.380 nan 0.000 0.496 392 P HA -0.112 nan 4.420 nan 0.000 0.236 392 P C 1.199 178.405 177.300 -0.156 0.000 1.172 392 P CA 0.430 63.422 63.100 -0.179 0.000 0.759 392 P CB 0.435 32.044 31.700 -0.152 0.000 0.843 393 R N 1.183 121.616 120.500 -0.113 0.000 2.120 393 R HA -0.076 4.264 4.340 0.000 0.000 0.234 393 R C 2.455 178.706 176.300 -0.082 0.000 1.123 393 R CA 1.054 57.109 56.100 -0.075 0.000 0.975 393 R CB -0.766 29.515 30.300 -0.032 0.000 0.866 393 R HN 0.258 nan 8.270 nan 0.000 0.446 394 I N -1.300 119.186 120.570 -0.141 0.000 2.916 394 I HA 0.019 4.189 4.170 0.000 0.000 0.267 394 I C 0.142 176.148 176.117 -0.185 0.000 1.263 394 I CA 0.776 61.970 61.300 -0.178 0.000 1.471 394 I CB -0.078 37.603 38.000 -0.533 0.000 1.089 394 I HN -0.045 nan 8.210 nan 0.000 0.468 395 I N 1.350 121.794 120.570 -0.210 0.000 2.693 395 I HA 0.293 4.464 4.170 0.000 0.000 0.303 395 I C 0.429 176.461 176.117 -0.142 0.000 1.025 395 I CA -0.877 60.291 61.300 -0.220 0.000 1.086 395 I CB 2.061 39.827 38.000 -0.391 0.000 1.268 395 I HN 0.044 nan 8.210 nan 0.000 0.440 396 T N 1.475 115.969 114.554 -0.098 0.000 2.910 396 T HA 0.529 4.879 4.350 0.000 0.000 0.293 396 T C -2.338 172.336 174.700 -0.043 0.000 1.015 396 T CA -1.277 60.788 62.100 -0.058 0.000 1.094 396 T CB 0.803 69.647 68.868 -0.041 0.000 0.968 396 T HN 0.264 nan 8.240 nan 0.000 0.521 397 P HA 0.572 nan 4.420 nan 0.000 0.278 397 P C -0.731 176.570 177.300 0.003 0.000 1.258 397 P CA -0.845 62.243 63.100 -0.020 0.000 0.811 397 P CB 0.546 32.233 31.700 -0.022 0.000 1.063 398 I N 0.077 120.654 120.570 0.010 0.000 3.076 398 I HA 0.356 4.527 4.170 0.000 0.000 0.313 398 I C 1.015 177.141 176.117 0.014 0.000 1.053 398 I CA -0.301 61.011 61.300 0.021 0.000 1.048 398 I CB 1.636 39.655 38.000 0.032 0.000 1.264 398 I HN 0.485 nan 8.210 nan 0.000 0.498 399 T N 0.171 114.735 114.554 0.017 0.000 3.092 399 T HA 0.408 4.758 4.350 0.000 0.000 0.258 399 T C 1.124 175.831 174.700 0.012 0.000 1.031 399 T CA 0.304 62.411 62.100 0.013 0.000 0.925 399 T CB -0.244 68.633 68.868 0.016 0.000 1.036 399 T HN 1.299 nan 8.240 nan 0.000 0.544 400 G N 2.554 111.361 108.800 0.013 0.000 2.990 400 G HA2 -0.390 3.570 3.960 0.000 0.000 0.225 400 G HA3 -0.390 3.570 3.960 0.000 0.000 0.225 400 G C 1.356 176.263 174.900 0.013 0.000 1.304 400 G CA 0.449 45.556 45.100 0.011 0.000 0.816 400 G HN 0.513 nan 8.290 nan 0.000 0.528 401 R N 0.725 121.234 120.500 0.014 0.000 2.075 401 R HA 0.056 4.396 4.340 0.000 0.000 0.232 401 R C 2.949 179.260 176.300 0.019 0.000 1.126 401 R CA 1.557 57.666 56.100 0.015 0.000 0.963 401 R CB -0.602 29.707 30.300 0.016 0.000 0.858 401 R HN 0.498 nan 8.270 nan 0.000 0.435 402 G N 1.315 110.128 108.800 0.022 0.000 2.464 402 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 402 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 402 G C 1.361 176.277 174.900 0.026 0.000 1.138 402 G CA -0.119 44.997 45.100 0.026 0.000 0.793 402 G HN 0.126 nan 8.290 nan 0.000 0.539 403 L N 0.990 122.226 121.223 0.022 0.000 2.109 403 L HA 0.055 4.395 4.340 0.000 0.000 0.207 403 L C 2.684 179.565 176.870 0.019 0.000 1.086 403 L CA 1.250 56.103 54.840 0.022 0.000 0.760 403 L CB -0.686 41.385 42.059 0.019 0.000 0.910 403 L HN 0.135 nan 8.230 nan 0.000 0.437 404 V N 0.701 120.625 119.914 0.017 0.000 2.407 404 V HA -0.247 3.873 4.120 0.000 0.000 0.248 404 V C 2.782 178.886 176.094 0.016 0.000 1.055 404 V CA 1.413 63.721 62.300 0.015 0.000 1.049 404 V CB -0.610 31.221 31.823 0.013 0.000 0.662 404 V HN 0.387 nan 8.190 nan 0.000 0.455 405 K N 0.140 120.552 120.400 0.019 0.000 2.009 405 K HA -0.172 4.148 4.320 0.000 0.000 0.210 405 K C 2.173 178.786 176.600 0.022 0.000 1.049 405 K CA 1.288 57.587 56.287 0.021 0.000 0.929 405 K CB -0.540 31.975 32.500 0.025 0.000 0.714 405 K HN 0.314 nan 8.250 nan 0.000 0.440 406 K N 0.991 121.406 120.400 0.024 0.000 2.059 406 K HA -0.117 4.203 4.320 0.000 0.000 0.212 406 K C 2.238 178.850 176.600 0.020 0.000 1.050 406 K CA 1.194 57.496 56.287 0.025 0.000 0.927 406 K CB -0.533 31.983 32.500 0.027 0.000 0.714 406 K HN 0.233 nan 8.250 nan 0.000 0.447 407 I N 1.643 122.224 120.570 0.018 0.000 2.315 407 I HA -0.240 3.930 4.170 0.000 0.000 0.251 407 I C 0.847 176.972 176.117 0.013 0.000 1.125 407 I CA 0.518 61.827 61.300 0.014 0.000 1.392 407 I CB -0.390 37.618 38.000 0.013 0.000 1.065 407 I HN 0.015 nan 8.210 nan 0.000 0.424 408 I N 3.338 123.916 120.570 0.013 0.000 3.113 408 I HA -0.065 4.105 4.170 0.000 0.000 0.318 408 I C 0.633 176.757 176.117 0.011 0.000 1.158 408 I CA 0.639 61.946 61.300 0.012 0.000 2.393 408 I CB -2.503 35.504 38.000 0.012 0.000 1.678 408 I HN 0.348 nan 8.210 nan 0.000 1.132 409 R N 0.000 120.506 120.500 0.010 0.000 2.786 409 R HA 0.000 4.340 4.340 0.000 0.000 0.208 409 R CA 0.000 56.106 56.100 0.009 0.000 0.921 409 R CB 0.000 30.305 30.300 0.008 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535