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 2qzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAIPVTLNNE HVSYAADITI GSNKQKFNVI VDTGSSDLWV PDASVTcDKP DATA SEQUENCE RPGQSADFcK GKGIYTPKSS TTSQNLGTPF YIGYGDGSSS QGTLYKDTVG DATA SEQUENCE FGGASITKQV FADITKTSIP QGILGIGYKT NEAAGDYDNV PVTLKNQGVI DATA SEQUENCE AKNAYSLYLN SPNAATGQII FGGVDKAKYS GSLIAVPVTS DRELRITLNS DATA SEQUENCE LKAVGKNING XNIDVLLDSG TTITYLQQDV AQDIIDAFQA ELKSDGQGHT DATA SEQUENCE FYVTDcQTSG TVDFNFDNNA KISVPASEFT APLSYANGQP YPKcQLLLGI DATA SEQUENCE SDANILGDNF LRSAYLVYDL DDDKISLAQV KYTSASNIAA LT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.049 176.000 0.081 0.000 1.003 1 Q CA 0.000 55.836 55.803 0.056 0.000 1.022 1 Q CB 0.000 28.766 28.738 0.046 0.000 1.108 2 A N 1.156 124.026 122.820 0.083 0.000 2.327 2 A HA 0.726 5.040 4.320 -0.009 0.000 0.283 2 A C -0.556 177.103 177.584 0.126 0.000 1.127 2 A CA -0.633 51.469 52.037 0.108 0.000 0.810 2 A CB 0.558 19.611 19.000 0.088 0.000 1.066 2 A HN 0.756 nan 8.150 nan 0.000 0.492 3 I N 3.568 124.248 120.570 0.184 0.000 2.563 3 I HA 0.374 4.539 4.170 -0.009 0.000 0.276 3 I C -2.863 173.404 176.117 0.250 0.000 1.074 3 I CA -2.547 58.883 61.300 0.217 0.000 1.124 3 I CB 2.039 40.196 38.000 0.260 0.000 1.225 3 I HN 0.302 nan 8.210 nan 0.000 0.482 4 P HA 0.244 nan 4.420 nan 0.000 0.276 4 P C -1.152 176.239 177.300 0.151 0.000 1.230 4 P CA -0.141 63.034 63.100 0.126 0.000 0.776 4 P CB 1.393 33.147 31.700 0.089 0.000 0.888 5 V N 3.031 123.013 119.914 0.112 0.000 2.623 5 V HA 0.258 4.373 4.120 -0.009 0.000 0.304 5 V C 0.049 176.174 176.094 0.051 0.000 1.054 5 V CA -0.525 61.844 62.300 0.114 0.000 0.882 5 V CB 2.115 34.031 31.823 0.156 0.000 1.002 5 V HN 0.437 nan 8.190 nan 0.000 0.424 6 T N 6.306 120.894 114.554 0.057 0.000 2.901 6 T HA 0.490 4.834 4.350 -0.009 0.000 0.301 6 T C -0.164 174.551 174.700 0.026 0.000 1.012 6 T CA 0.089 62.217 62.100 0.047 0.000 1.135 6 T CB 0.256 69.152 68.868 0.047 0.000 0.936 6 T HN 0.363 nan 8.240 nan 0.000 0.539 7 L N 4.096 125.340 121.223 0.035 0.000 2.313 7 L HA 0.423 4.758 4.340 -0.009 0.000 0.283 7 L C 0.335 177.241 176.870 0.061 0.000 1.013 7 L CA -1.072 53.797 54.840 0.048 0.000 0.816 7 L CB 1.014 43.117 42.059 0.074 0.000 1.236 7 L HN 0.740 nan 8.230 nan 0.000 0.419 8 N N 1.029 119.736 118.700 0.010 0.000 2.455 8 N HA 0.144 4.879 4.740 -0.009 0.000 0.280 8 N C -0.388 175.031 175.510 -0.151 0.000 1.055 8 N CA -0.772 52.250 53.050 -0.048 0.000 0.961 8 N CB 0.788 39.241 38.487 -0.057 0.000 1.121 8 N HN 0.402 nan 8.380 nan 0.000 0.476 9 N N 1.613 120.166 118.700 -0.245 0.000 2.405 9 N HA -0.008 4.726 4.740 -0.009 0.000 0.260 9 N C -0.245 174.931 175.510 -0.557 0.000 1.152 9 N CA 0.085 52.786 53.050 -0.582 0.000 0.948 9 N CB 0.473 38.680 38.487 -0.466 0.000 1.111 9 N HN 0.676 nan 8.380 nan 0.000 0.485 10 E N 2.155 122.051 120.200 -0.508 0.000 2.479 10 E HA -0.006 4.338 4.350 -0.009 0.000 0.193 10 E C -0.329 176.279 176.600 0.014 0.000 1.049 10 E CA 0.007 56.297 56.400 -0.183 0.000 0.870 10 E CB 0.099 29.720 29.700 -0.132 0.000 0.944 10 E HN 0.727 nan 8.360 nan 0.000 0.492 11 H N -2.876 116.006 119.070 -0.313 0.000 4.527 11 H HA -0.185 4.365 4.556 -0.010 0.000 0.104 11 H C 1.317 176.540 175.328 -0.175 0.000 0.616 11 H CA 1.390 57.307 56.048 -0.219 0.000 1.178 11 H CB -1.366 28.311 29.762 -0.142 0.000 0.525 11 H HN 0.207 nan 8.280 nan 0.000 0.679 12 V N -2.392 117.495 119.914 -0.045 0.000 3.562 12 V HA 0.556 4.670 4.120 -0.009 0.000 0.270 12 V C 0.781 176.840 176.094 -0.058 0.000 1.418 12 V CA 1.003 63.283 62.300 -0.034 0.000 1.033 12 V CB 1.176 32.992 31.823 -0.013 0.000 0.820 12 V HN 0.632 nan 8.190 nan 0.000 0.441 13 S N -1.170 114.434 115.700 -0.160 0.000 2.672 13 S HA 0.767 5.232 4.470 -0.009 0.000 0.271 13 S C -1.743 172.641 174.600 -0.361 0.000 1.171 13 S CA -0.640 57.486 58.200 -0.122 0.000 0.817 13 S CB 1.635 64.799 63.200 -0.060 0.000 1.150 13 S HN 0.203 nan 8.310 nan 0.000 0.478 14 Y N 0.262 120.505 120.300 -0.095 0.000 2.331 14 Y HA 0.782 5.326 4.550 -0.010 0.000 0.334 14 Y C 0.422 176.250 175.900 -0.120 0.000 0.960 14 Y CA -0.278 57.755 58.100 -0.112 0.000 1.130 14 Y CB 1.936 40.321 38.460 -0.125 0.000 1.164 14 Y HN 1.123 nan 8.280 nan 0.000 0.458 15 A N 2.024 124.828 122.820 -0.026 0.000 2.350 15 A HA 0.995 5.310 4.320 -0.009 0.000 0.318 15 A C -1.061 176.493 177.584 -0.051 0.000 1.132 15 A CA -0.443 51.557 52.037 -0.061 0.000 0.811 15 A CB 1.184 20.136 19.000 -0.080 0.000 1.313 15 A HN 0.827 nan 8.150 nan 0.000 0.454 16 A N 0.351 123.125 122.820 -0.076 0.000 2.454 16 A HA 0.683 4.998 4.320 -0.009 0.000 0.302 16 A C -1.385 176.173 177.584 -0.044 0.000 1.079 16 A CA -0.662 51.338 52.037 -0.061 0.000 0.731 16 A CB 1.025 19.963 19.000 -0.103 0.000 1.299 16 A HN 0.701 nan 8.150 nan 0.000 0.413 17 D N 1.279 121.678 120.400 -0.003 0.000 2.256 17 D HA 0.560 5.195 4.640 -0.009 0.000 0.250 17 D C 0.023 176.365 176.300 0.069 0.000 1.093 17 D CA 0.511 54.527 54.000 0.026 0.000 0.882 17 D CB 1.327 42.146 40.800 0.031 0.000 1.185 17 D HN 0.629 nan 8.370 nan 0.000 0.437 18 I N -2.109 118.516 120.570 0.090 0.000 3.174 18 I HA 0.670 4.834 4.170 -0.009 0.000 0.313 18 I C -0.653 175.554 176.117 0.149 0.000 1.155 18 I CA -0.881 60.506 61.300 0.145 0.000 0.977 18 I CB 2.549 40.602 38.000 0.089 0.000 1.248 18 I HN 0.238 nan 8.210 nan 0.000 0.453 19 T N 0.840 115.463 114.554 0.115 0.000 2.900 19 T HA 0.786 5.131 4.350 -0.009 0.000 0.295 19 T C -0.730 173.995 174.700 0.043 0.000 1.044 19 T CA -0.622 61.544 62.100 0.110 0.000 0.995 19 T CB 1.930 70.827 68.868 0.048 0.000 1.072 19 T HN 0.601 nan 8.240 nan 0.000 0.473 20 I N 1.187 121.813 120.570 0.092 0.000 2.582 20 I HA 0.680 4.844 4.170 -0.009 0.000 0.292 20 I C 0.568 176.753 176.117 0.113 0.000 1.066 20 I CA -0.457 60.806 61.300 -0.061 0.000 1.053 20 I CB 1.810 39.542 38.000 -0.448 0.000 1.241 20 I HN 1.319 nan 8.210 nan 0.000 0.421 21 G N 3.276 112.140 108.800 0.107 0.000 2.663 21 G HA2 -0.189 3.765 3.960 -0.009 0.000 0.686 21 G HA3 -0.189 3.765 3.960 -0.009 0.000 0.686 21 G C 0.489 175.453 174.900 0.108 0.000 1.288 21 G CA -0.144 45.065 45.100 0.180 0.000 0.836 21 G HN 0.882 nan 8.290 nan 0.000 0.584 22 S N -0.148 115.613 115.700 0.101 0.000 2.400 22 S HA -0.186 4.278 4.470 -0.009 0.000 0.232 22 S C 1.698 176.328 174.600 0.050 0.000 1.025 22 S CA 1.963 60.201 58.200 0.063 0.000 0.993 22 S CB -0.280 62.954 63.200 0.057 0.000 0.808 22 S HN 1.707 nan 8.310 nan 0.000 0.478 23 N N 1.211 119.947 118.700 0.061 0.000 2.313 23 N HA 0.057 4.792 4.740 -0.009 0.000 0.207 23 N C -0.498 175.037 175.510 0.041 0.000 1.141 23 N CA -0.019 53.056 53.050 0.042 0.000 0.830 23 N CB -0.674 37.834 38.487 0.035 0.000 1.008 23 N HN 0.481 nan 8.380 nan 0.000 0.481 24 K N 0.745 121.177 120.400 0.054 0.000 3.490 24 K HA -0.234 4.080 4.320 -0.009 0.000 0.273 24 K C -0.755 175.870 176.600 0.041 0.000 0.916 24 K CA 0.508 56.822 56.287 0.046 0.000 0.718 24 K CB -1.489 31.022 32.500 0.018 0.000 1.477 24 K HN 0.572 nan 8.250 nan 0.000 0.452 25 Q N 1.266 121.118 119.800 0.088 0.000 2.300 25 Q HA 0.060 4.394 4.340 -0.009 0.000 0.280 25 Q C -0.089 175.851 176.000 -0.100 0.000 1.033 25 Q CA 0.497 56.301 55.803 0.001 0.000 0.903 25 Q CB 0.678 29.500 28.738 0.140 0.000 1.195 25 Q HN 0.135 nan 8.270 nan 0.000 0.386 26 K N 2.405 122.623 120.400 -0.303 0.000 2.174 26 K HA 0.474 4.788 4.320 -0.009 0.000 0.275 26 K C -0.929 175.291 176.600 -0.633 0.000 1.015 26 K CA -0.098 56.023 56.287 -0.277 0.000 0.933 26 K CB 0.753 33.154 32.500 -0.166 0.000 1.025 26 K HN 0.331 nan 8.250 nan 0.000 0.463 27 F N 0.522 120.429 119.950 -0.072 0.000 2.613 27 F HA 0.248 4.771 4.527 -0.007 0.000 0.310 27 F C -0.257 175.484 175.800 -0.098 0.000 1.085 27 F CA -1.104 56.838 58.000 -0.095 0.000 0.945 27 F CB 1.739 40.649 39.000 -0.149 0.000 1.298 27 F HN 0.411 nan 8.300 nan 0.000 0.455 28 N N 1.579 120.326 118.700 0.077 0.000 2.479 28 N HA 0.627 5.361 4.740 -0.009 0.000 0.261 28 N C -1.708 173.777 175.510 -0.042 0.000 0.979 28 N CA -0.470 52.581 53.050 0.001 0.000 0.930 28 N CB 1.373 39.849 38.487 -0.019 0.000 1.172 28 N HN 0.539 nan 8.380 nan 0.000 0.499 29 V N 1.276 121.131 119.914 -0.099 0.000 2.769 29 V HA 0.623 4.738 4.120 -0.009 0.000 0.312 29 V C 0.383 176.363 176.094 -0.191 0.000 1.061 29 V CA -1.084 61.098 62.300 -0.197 0.000 0.931 29 V CB 1.318 32.966 31.823 -0.292 0.000 1.010 29 V HN 0.468 nan 8.190 nan 0.000 0.433 30 I N 2.933 123.372 120.570 -0.218 0.000 2.598 30 I HA 0.111 4.276 4.170 -0.009 0.000 0.284 30 I C 0.062 176.072 176.117 -0.177 0.000 1.140 30 I CA 0.121 61.320 61.300 -0.168 0.000 1.420 30 I CB 1.184 39.085 38.000 -0.166 0.000 1.387 30 I HN 0.453 nan 8.210 nan 0.000 0.553 31 V N 6.182 126.013 119.914 -0.139 0.000 2.389 31 V HA 0.094 4.208 4.120 -0.009 0.000 0.264 31 V C -0.093 175.907 176.094 -0.157 0.000 1.049 31 V CA 0.031 62.226 62.300 -0.175 0.000 0.932 31 V CB 1.044 32.753 31.823 -0.190 0.000 1.011 31 V HN 0.628 nan 8.190 nan 0.000 0.475 32 D N 3.227 123.530 120.400 -0.162 0.000 2.462 32 D HA 0.261 4.896 4.640 -0.009 0.000 0.245 32 D C 1.126 177.355 176.300 -0.118 0.000 1.122 32 D CA -0.217 53.714 54.000 -0.115 0.000 0.864 32 D CB 1.864 42.617 40.800 -0.078 0.000 1.098 32 D HN 0.586 nan 8.370 nan 0.000 0.541 33 T N -0.122 114.348 114.554 -0.141 0.000 3.118 33 T HA 0.101 4.446 4.350 -0.009 0.000 0.260 33 T C 1.655 176.344 174.700 -0.018 0.000 1.139 33 T CA 0.430 62.440 62.100 -0.150 0.000 1.085 33 T CB 0.166 68.874 68.868 -0.267 0.000 0.934 33 T HN 0.312 nan 8.240 nan 0.000 0.518 34 G N 1.078 109.892 108.800 0.023 0.000 2.880 34 G HA2 0.343 4.298 3.960 -0.009 0.000 0.209 34 G HA3 0.343 4.298 3.960 -0.009 0.000 0.209 34 G C 0.528 175.511 174.900 0.138 0.000 1.157 34 G CA 0.239 45.390 45.100 0.085 0.000 0.779 34 G HN 0.760 nan 8.290 nan 0.000 0.539 35 S N -1.917 113.865 115.700 0.138 0.000 2.697 35 S HA 0.661 5.126 4.470 -0.009 0.000 0.289 35 S C 0.058 174.754 174.600 0.161 0.000 1.149 35 S CA -0.284 58.048 58.200 0.221 0.000 0.850 35 S CB 2.009 65.453 63.200 0.406 0.000 1.151 35 S HN -0.102 nan 8.310 nan 0.000 0.491 36 S N 0.050 115.865 115.700 0.192 0.000 2.780 36 S HA 0.341 4.805 4.470 -0.009 0.000 0.248 36 S C -0.852 173.854 174.600 0.178 0.000 1.036 36 S CA -0.468 57.815 58.200 0.139 0.000 1.061 36 S CB -0.051 63.217 63.200 0.114 0.000 1.037 36 S HN 0.698 nan 8.310 nan 0.000 0.584 37 D N 1.687 122.259 120.400 0.286 0.000 2.252 37 D HA 0.411 5.045 4.640 -0.009 0.000 0.245 37 D C -0.981 175.485 176.300 0.277 0.000 1.009 37 D CA -0.488 53.733 54.000 0.367 0.000 0.870 37 D CB 2.335 43.456 40.800 0.536 0.000 1.251 37 D HN 0.087 nan 8.370 nan 0.000 0.460 38 L N 3.515 124.864 121.223 0.209 0.000 2.295 38 L HA 0.533 4.867 4.340 -0.009 0.000 0.285 38 L C -1.124 175.826 176.870 0.134 0.000 1.035 38 L CA -0.452 54.421 54.840 0.054 0.000 0.806 38 L CB 0.866 42.922 42.059 -0.005 0.000 1.214 38 L HN 0.467 nan 8.230 nan 0.000 0.426 39 W N 5.455 126.718 121.300 -0.062 0.000 3.213 39 W HA 0.723 5.378 4.660 -0.008 0.000 0.318 39 W C -2.013 174.414 176.519 -0.155 0.000 1.248 39 W CA -1.003 56.292 57.345 -0.083 0.000 1.187 39 W CB 0.848 30.284 29.460 -0.041 0.000 1.403 39 W HN 0.613 nan 8.180 nan 0.000 0.556 40 V N -1.149 118.882 119.914 0.194 0.000 3.007 40 V HA 0.698 4.812 4.120 -0.009 0.000 0.311 40 V C -2.713 173.585 176.094 0.340 0.000 1.120 40 V CA -2.751 59.525 62.300 -0.040 0.000 0.980 40 V CB 2.101 33.438 31.823 -0.812 0.000 1.033 40 V HN 0.394 nan 8.190 nan 0.000 0.429 41 P HA 0.283 nan 4.420 nan 0.000 0.279 41 P C -0.901 176.574 177.300 0.292 0.000 1.239 41 P CA 0.285 63.588 63.100 0.339 0.000 0.789 41 P CB 1.339 33.217 31.700 0.296 0.000 0.933 42 D N 1.607 122.135 120.400 0.214 0.000 2.329 42 D HA 0.312 4.946 4.640 -0.009 0.000 0.246 42 D C 1.491 177.867 176.300 0.127 0.000 1.111 42 D CA -0.409 53.700 54.000 0.182 0.000 0.941 42 D CB 0.847 41.709 40.800 0.105 0.000 1.169 42 D HN 0.285 nan 8.370 nan 0.000 0.441 43 A N 1.278 124.152 122.820 0.090 0.000 2.019 43 A HA -0.123 4.191 4.320 -0.009 0.000 0.219 43 A C 1.827 179.429 177.584 0.030 0.000 1.164 43 A CA 1.753 53.820 52.037 0.049 0.000 0.644 43 A CB -0.693 18.318 19.000 0.018 0.000 0.805 43 A HN 0.534 nan 8.150 nan 0.000 0.449 44 S N -0.863 114.854 115.700 0.030 0.000 2.634 44 S HA 0.252 4.716 4.470 -0.009 0.000 0.221 44 S C 0.454 175.067 174.600 0.021 0.000 0.952 44 S CA 0.167 58.380 58.200 0.021 0.000 0.930 44 S CB -0.861 62.351 63.200 0.020 0.000 0.780 44 S HN 0.363 nan 8.310 nan 0.000 0.498 45 V N 2.511 122.441 119.914 0.028 0.000 2.763 45 V HA 0.219 4.334 4.120 -0.009 0.000 0.306 45 V C 0.032 176.118 176.094 -0.014 0.000 1.059 45 V CA 0.636 62.945 62.300 0.015 0.000 1.138 45 V CB 1.032 32.873 31.823 0.029 0.000 0.940 45 V HN 0.557 nan 8.190 nan 0.000 0.489 46 T N 6.381 120.923 114.554 -0.020 0.000 2.758 46 T HA 0.287 4.631 4.350 -0.009 0.000 0.285 46 T C -0.303 174.361 174.700 -0.060 0.000 0.981 46 T CA -0.251 61.834 62.100 -0.026 0.000 0.965 46 T CB 0.354 69.222 68.868 -0.001 0.000 0.927 46 T HN 0.828 nan 8.240 nan 0.000 0.448 47 c N 4.444 122.973 118.600 -0.119 0.000 2.383 47 c HA 0.291 4.855 4.570 -0.009 0.000 0.350 47 c C 1.014 175.121 174.090 0.028 0.000 1.173 47 c CA -1.060 55.112 56.329 -0.260 0.000 1.645 47 c CB -1.567 40.518 42.510 -0.708 0.000 2.221 47 c HN 0.817 nan 8.230 nan 0.000 0.528 48 D N 1.630 122.091 120.400 0.102 0.000 2.329 48 D HA 0.185 4.819 4.640 -0.009 0.000 0.246 48 D C 0.184 176.649 176.300 0.275 0.000 1.111 48 D CA -0.027 54.072 54.000 0.165 0.000 0.941 48 D CB 0.543 41.400 40.800 0.096 0.000 1.169 48 D HN 0.515 nan 8.370 nan 0.000 0.441 49 K N 0.350 120.856 120.400 0.176 0.000 3.451 49 K HA -0.120 4.194 4.320 -0.009 0.000 0.273 49 K C -2.209 174.433 176.600 0.070 0.000 0.944 49 K CA 0.263 56.620 56.287 0.116 0.000 0.734 49 K CB -1.362 31.192 32.500 0.089 0.000 1.437 49 K HN 0.471 nan 8.250 nan 0.000 0.454 50 P HA 0.056 nan 4.420 nan 0.000 0.275 50 P C -0.240 176.965 177.300 -0.158 0.000 1.228 50 P CA -0.076 62.940 63.100 -0.139 0.000 0.786 50 P CB 0.721 32.484 31.700 0.105 0.000 0.927 51 R N 2.186 122.528 120.500 -0.263 0.000 2.615 51 R HA 0.316 4.650 4.340 -0.009 0.000 0.270 51 R C -2.040 174.196 176.300 -0.107 0.000 1.081 51 R CA -1.587 54.416 56.100 -0.162 0.000 1.154 51 R CB -0.773 29.417 30.300 -0.184 0.000 1.063 51 R HN 0.376 nan 8.270 nan 0.000 0.519 52 P HA 0.028 nan 4.420 nan 0.000 0.267 52 P C 0.404 177.671 177.300 -0.056 0.000 1.209 52 P CA 0.836 63.907 63.100 -0.048 0.000 0.763 52 P CB 0.758 32.435 31.700 -0.040 0.000 0.816 53 G N 2.105 110.880 108.800 -0.041 0.000 2.253 53 G HA2 -0.180 3.775 3.960 -0.009 0.000 0.209 53 G HA3 -0.180 3.775 3.960 -0.009 0.000 0.209 53 G C 0.057 174.935 174.900 -0.037 0.000 0.997 53 G CA -0.463 44.613 45.100 -0.039 0.000 0.640 53 G HN 0.535 nan 8.290 nan 0.000 0.496 54 Q N 1.268 121.036 119.800 -0.054 0.000 2.230 54 Q HA 0.588 4.922 4.340 -0.009 0.000 0.253 54 Q C 0.607 176.640 176.000 0.056 0.000 0.919 54 Q CA 0.141 55.922 55.803 -0.036 0.000 0.908 54 Q CB 1.627 30.246 28.738 -0.199 0.000 1.245 54 Q HN 0.566 nan 8.270 nan 0.000 0.437 55 S N 0.336 116.109 115.700 0.122 0.000 2.645 55 S HA 0.372 4.837 4.470 -0.009 0.000 0.266 55 S C 0.789 175.529 174.600 0.233 0.000 1.258 55 S CA -0.215 58.065 58.200 0.134 0.000 0.990 55 S CB 1.243 64.503 63.200 0.099 0.000 0.967 55 S HN 0.715 nan 8.310 nan 0.000 0.556 56 A N -0.181 122.731 122.820 0.154 0.000 2.239 56 A HA 0.100 4.414 4.320 -0.009 0.000 0.209 56 A C 0.824 178.439 177.584 0.050 0.000 1.171 56 A CA 0.712 52.833 52.037 0.139 0.000 0.768 56 A CB -0.578 18.468 19.000 0.076 0.000 0.790 56 A HN 0.762 nan 8.150 nan 0.000 0.478 57 D N -1.221 119.215 120.400 0.059 0.000 2.402 57 D HA 0.110 4.745 4.640 -0.009 0.000 0.216 57 D C 1.119 177.403 176.300 -0.026 0.000 1.128 57 D CA -0.178 53.811 54.000 -0.019 0.000 0.833 57 D CB -0.290 40.516 40.800 0.010 0.000 0.971 57 D HN 0.591 nan 8.370 nan 0.000 0.503 58 F N 0.728 120.695 119.950 0.028 0.000 2.373 58 F HA -0.181 4.341 4.527 -0.009 0.000 0.300 58 F C 1.865 177.691 175.800 0.043 0.000 1.080 58 F CA 0.362 58.378 58.000 0.028 0.000 1.417 58 F CB -1.027 37.986 39.000 0.022 0.000 1.070 58 F HN 0.104 nan 8.300 nan 0.000 0.546 59 c N -0.451 117.771 118.600 -0.630 0.000 2.855 59 c HA 0.429 4.993 4.570 -0.009 0.000 0.279 59 c C 1.476 175.495 174.090 -0.118 0.000 1.270 59 c CA -0.618 55.485 56.329 -0.376 0.000 1.702 59 c CB -1.347 40.808 42.510 -0.592 0.000 1.949 59 c HN 0.471 nan 8.230 nan 0.000 0.618 60 K N 0.891 121.238 120.400 -0.088 0.000 2.358 60 K HA 0.232 4.547 4.320 -0.009 0.000 0.200 60 K C 1.786 178.383 176.600 -0.006 0.000 1.030 60 K CA 0.583 56.856 56.287 -0.023 0.000 1.097 60 K CB 0.339 32.820 32.500 -0.031 0.000 0.862 60 K HN 0.496 nan 8.250 nan 0.000 0.534 61 G N 1.186 109.987 108.800 0.002 0.000 2.985 61 G HA2 -0.082 3.873 3.960 -0.009 0.000 0.209 61 G HA3 -0.082 3.873 3.960 -0.009 0.000 0.209 61 G C 0.997 175.891 174.900 -0.010 0.000 1.165 61 G CA 0.111 45.211 45.100 -0.001 0.000 0.776 61 G HN -0.024 nan 8.290 nan 0.000 0.541 62 K N 0.990 121.391 120.400 0.003 0.000 2.699 62 K HA 0.366 4.681 4.320 -0.009 0.000 0.210 62 K C 0.530 177.123 176.600 -0.013 0.000 1.076 62 K CA 0.209 56.493 56.287 -0.004 0.000 1.109 62 K CB 0.626 33.133 32.500 0.012 0.000 0.862 62 K HN 0.354 nan 8.250 nan 0.000 0.470 63 G N 1.646 110.393 108.800 -0.089 0.000 2.784 63 G HA2 -0.119 3.835 3.960 -0.009 0.000 0.686 63 G HA3 -0.119 3.835 3.960 -0.009 0.000 0.686 63 G C -0.659 174.195 174.900 -0.077 0.000 1.156 63 G CA -0.948 43.968 45.100 -0.307 0.000 0.757 63 G HN 0.218 nan 8.290 nan 0.000 0.642 64 I N -0.500 119.989 120.570 -0.136 0.000 2.619 64 I HA 0.681 4.845 4.170 -0.009 0.000 0.292 64 I C -0.751 175.541 176.117 0.292 0.000 1.100 64 I CA -1.508 59.906 61.300 0.191 0.000 1.043 64 I CB 2.315 40.370 38.000 0.091 0.000 1.239 64 I HN 0.535 nan 8.210 nan 0.000 0.420 65 Y N 4.449 124.968 120.300 0.365 0.000 2.327 65 Y HA 0.506 5.049 4.550 -0.012 0.000 0.336 65 Y C 0.202 176.172 175.900 0.116 0.000 1.035 65 Y CA -0.700 57.595 58.100 0.325 0.000 1.165 65 Y CB 1.414 40.038 38.460 0.274 0.000 1.181 65 Y HN 0.686 nan 8.280 nan 0.000 0.494 66 T N 6.673 121.108 114.554 -0.198 0.000 3.154 66 T HA 0.260 4.604 4.350 -0.009 0.000 0.381 66 T C -2.047 172.295 174.700 -0.597 0.000 1.368 66 T CA -1.968 59.947 62.100 -0.308 0.000 1.155 66 T CB 1.089 69.883 68.868 -0.123 0.000 1.120 66 T HN 0.489 nan 8.240 nan 0.000 0.570 67 P HA -0.185 nan 4.420 nan 0.000 0.217 67 P C 1.242 178.405 177.300 -0.228 0.000 1.148 67 P CA 1.164 63.794 63.100 -0.785 0.000 0.828 67 P CB 0.315 31.681 31.700 -0.557 0.000 0.783 68 K N 0.339 120.643 120.400 -0.159 0.000 2.147 68 K HA -0.067 4.248 4.320 -0.009 0.000 0.205 68 K C 2.306 178.880 176.600 -0.045 0.000 1.049 68 K CA 1.782 58.034 56.287 -0.058 0.000 0.936 68 K CB -0.353 32.121 32.500 -0.044 0.000 0.722 68 K HN 0.254 nan 8.250 nan 0.000 0.446 69 S N -0.144 115.515 115.700 -0.069 0.000 2.562 69 S HA 0.001 4.466 4.470 -0.009 0.000 0.221 69 S C 0.765 175.367 174.600 0.003 0.000 0.975 69 S CA -0.270 57.913 58.200 -0.029 0.000 0.918 69 S CB 0.222 63.404 63.200 -0.030 0.000 0.772 69 S HN 0.045 nan 8.310 nan 0.000 0.531 70 S N 1.775 117.483 115.700 0.012 0.000 2.442 70 S HA 0.401 4.866 4.470 -0.009 0.000 0.297 70 S C 1.092 175.736 174.600 0.073 0.000 1.131 70 S CA -0.166 58.079 58.200 0.075 0.000 1.092 70 S CB 1.208 64.507 63.200 0.165 0.000 0.998 70 S HN 0.483 nan 8.310 nan 0.000 0.478 71 T N 0.785 115.377 114.554 0.064 0.000 3.118 71 T HA -0.017 4.327 4.350 -0.009 0.000 0.260 71 T C 1.289 176.030 174.700 0.069 0.000 1.139 71 T CA 1.048 63.181 62.100 0.055 0.000 1.085 71 T CB -0.560 68.331 68.868 0.039 0.000 0.934 71 T HN 0.696 nan 8.240 nan 0.000 0.518 72 T N -0.458 114.153 114.554 0.096 0.000 3.044 72 T HA 0.282 4.626 4.350 -0.009 0.000 0.260 72 T C 0.824 175.618 174.700 0.157 0.000 1.019 72 T CA -0.114 62.049 62.100 0.105 0.000 0.921 72 T CB -0.195 68.728 68.868 0.093 0.000 1.053 72 T HN 0.485 nan 8.240 nan 0.000 0.533 73 S N 1.354 117.177 115.700 0.205 0.000 2.564 73 S HA 0.306 4.770 4.470 -0.009 0.000 0.278 73 S C -0.260 174.480 174.600 0.233 0.000 1.333 73 S CA -0.689 57.706 58.200 0.325 0.000 1.048 73 S CB 1.089 64.511 63.200 0.370 0.000 0.900 73 S HN 0.570 nan 8.310 nan 0.000 0.505 74 Q N 2.124 122.054 119.800 0.217 0.000 2.337 74 Q HA 0.208 4.542 4.340 -0.009 0.000 0.260 74 Q C -1.313 174.479 176.000 -0.347 0.000 0.982 74 Q CA -0.573 55.219 55.803 -0.018 0.000 0.734 74 Q CB 0.931 29.651 28.738 -0.029 0.000 1.272 74 Q HN 0.821 nan 8.270 nan 0.000 0.461 75 N N 4.472 122.779 118.700 -0.655 0.000 2.452 75 N HA 0.041 4.776 4.740 -0.009 0.000 0.266 75 N C 0.416 175.560 175.510 -0.611 0.000 1.209 75 N CA 0.355 52.630 53.050 -1.292 0.000 0.929 75 N CB 0.781 38.769 38.487 -0.831 0.000 1.063 75 N HN 0.792 nan 8.380 nan 0.000 0.472 76 L N 2.783 123.681 121.223 -0.542 0.000 2.558 76 L HA 0.156 4.490 4.340 -0.009 0.000 0.225 76 L C 1.786 178.529 176.870 -0.211 0.000 1.128 76 L CA 0.481 55.147 54.840 -0.290 0.000 0.868 76 L CB -0.361 41.553 42.059 -0.240 0.000 1.006 76 L HN 0.842 nan 8.230 nan 0.000 0.454 77 G N -0.123 108.537 108.800 -0.233 0.000 2.377 77 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.250 77 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.250 77 G C 0.582 175.437 174.900 -0.076 0.000 1.039 77 G CA 0.553 45.574 45.100 -0.131 0.000 0.625 77 G HN 0.307 nan 8.290 nan 0.000 0.526 78 T N 4.459 118.967 114.554 -0.076 0.000 2.831 78 T HA 0.425 4.769 4.350 -0.009 0.000 0.291 78 T C -1.955 172.756 174.700 0.019 0.000 0.981 78 T CA 0.063 62.145 62.100 -0.030 0.000 1.174 78 T CB 1.273 70.118 68.868 -0.037 0.000 0.929 78 T HN 0.209 nan 8.240 nan 0.000 0.532 79 P HA 0.289 nan 4.420 nan 0.000 0.269 79 P C -0.954 176.434 177.300 0.147 0.000 1.209 79 P CA -0.311 62.834 63.100 0.076 0.000 0.776 79 P CB 0.365 32.087 31.700 0.037 0.000 0.876 80 F N 4.109 124.063 119.950 0.007 0.000 2.556 80 F HA 0.642 5.159 4.527 -0.016 0.000 0.314 80 F C -1.719 174.109 175.800 0.047 0.000 1.106 80 F CA -0.835 57.171 58.000 0.009 0.000 0.911 80 F CB 1.386 40.370 39.000 -0.026 0.000 1.190 80 F HN 0.266 nan 8.300 nan 0.000 0.448 81 Y N 7.257 126.957 120.300 -1.001 0.000 2.442 81 Y HA 0.638 5.182 4.550 -0.010 0.000 0.330 81 Y C -2.042 173.250 175.900 -1.014 0.000 1.100 81 Y CA -1.049 56.589 58.100 -0.770 0.000 1.034 81 Y CB 1.498 39.728 38.460 -0.384 0.000 1.285 81 Y HN 0.738 nan 8.280 nan 0.000 0.440 82 I N 5.314 125.213 120.570 -1.117 0.000 2.512 82 I HA 0.733 4.897 4.170 -0.009 0.000 0.287 82 I C -1.017 174.578 176.117 -0.870 0.000 1.069 82 I CA -0.539 60.281 61.300 -0.800 0.000 1.056 82 I CB 1.464 39.095 38.000 -0.616 0.000 1.229 82 I HN 0.846 nan 8.210 nan 0.000 0.429 83 G N 6.314 114.826 108.800 -0.480 0.000 2.478 83 G HA2 0.524 4.479 3.960 -0.009 0.000 0.317 83 G HA3 0.524 4.479 3.960 -0.009 0.000 0.317 83 G C -1.574 173.154 174.900 -0.287 0.000 1.259 83 G CA -0.244 44.694 45.100 -0.270 0.000 0.933 83 G HN 0.512 nan 8.290 nan 0.000 0.478 84 Y N 0.778 121.088 120.300 0.018 0.000 2.458 84 Y HA 0.455 5.002 4.550 -0.005 0.000 0.322 84 Y C 1.827 177.746 175.900 0.031 0.000 1.259 84 Y CA 0.330 58.455 58.100 0.042 0.000 1.302 84 Y CB 1.425 39.922 38.460 0.061 0.000 1.314 84 Y HN 0.540 nan 8.280 nan 0.000 0.509 85 G N 0.064 108.990 108.800 0.211 0.000 2.450 85 G HA2 -0.288 3.667 3.960 -0.009 0.000 0.220 85 G HA3 -0.288 3.667 3.960 -0.009 0.000 0.220 85 G C 0.841 175.776 174.900 0.058 0.000 1.130 85 G CA 1.212 46.368 45.100 0.095 0.000 0.760 85 G HN 0.794 nan 8.290 nan 0.000 0.557 86 D N -0.620 119.827 120.400 0.077 0.000 2.352 86 D HA 0.233 4.867 4.640 -0.009 0.000 0.232 86 D C 1.746 178.088 176.300 0.071 0.000 1.055 86 D CA 0.726 54.751 54.000 0.040 0.000 0.891 86 D CB -0.589 40.228 40.800 0.029 0.000 0.897 86 D HN 0.505 nan 8.370 nan 0.000 0.529 87 G N -0.093 108.765 108.800 0.096 0.000 2.176 87 G HA2 -0.304 3.651 3.960 -0.009 0.000 0.253 87 G HA3 -0.304 3.651 3.960 -0.009 0.000 0.253 87 G C 0.469 175.433 174.900 0.108 0.000 0.979 87 G CA 0.493 45.646 45.100 0.089 0.000 0.641 87 G HN 0.856 nan 8.290 nan 0.000 0.530 88 S N -0.201 115.589 115.700 0.150 0.000 2.632 88 S HA 0.827 5.292 4.470 -0.009 0.000 0.267 88 S C 0.196 174.895 174.600 0.165 0.000 1.276 88 S CA 0.820 59.119 58.200 0.165 0.000 0.998 88 S CB 2.104 65.419 63.200 0.192 0.000 0.953 88 S HN 2.085 nan 8.310 nan 0.000 0.547 89 S N 0.035 115.765 115.700 0.051 0.000 2.615 89 S HA 0.765 5.230 4.470 -0.009 0.000 0.269 89 S C -1.167 173.237 174.600 -0.327 0.000 1.161 89 S CA -0.877 57.193 58.200 -0.217 0.000 0.817 89 S CB 1.203 64.143 63.200 -0.433 0.000 1.131 89 S HN 0.843 nan 8.310 nan 0.000 0.467 90 S N 0.958 116.288 115.700 -0.617 0.000 2.540 90 S HA 0.735 5.199 4.470 -0.009 0.000 0.275 90 S C -1.575 172.666 174.600 -0.599 0.000 1.123 90 S CA -0.889 56.910 58.200 -0.669 0.000 0.907 90 S CB 1.714 64.153 63.200 -1.269 0.000 1.081 90 S HN 0.871 nan 8.310 nan 0.000 0.476 91 Q N 0.746 120.350 119.800 -0.326 0.000 2.379 91 Q HA 0.875 5.210 4.340 -0.009 0.000 0.278 91 Q C -0.247 175.771 176.000 0.031 0.000 1.068 91 Q CA -1.232 54.507 55.803 -0.108 0.000 0.816 91 Q CB 2.051 30.789 28.738 -0.000 0.000 1.387 91 Q HN 0.799 nan 8.270 nan 0.000 0.413 92 G N 0.767 109.659 108.800 0.155 0.000 2.586 92 G HA2 0.483 4.438 3.960 -0.009 0.000 0.105 92 G HA3 0.483 4.438 3.960 -0.009 0.000 0.105 92 G C -1.139 173.869 174.900 0.181 0.000 1.129 92 G CA 0.144 45.328 45.100 0.140 0.000 1.127 92 G HN 1.106 nan 8.290 nan 0.000 0.532 93 T N -1.372 113.285 114.554 0.171 0.000 2.903 93 T HA 0.709 5.053 4.350 -0.009 0.000 0.299 93 T C -0.481 174.264 174.700 0.075 0.000 1.093 93 T CA -0.641 61.541 62.100 0.137 0.000 1.002 93 T CB 1.654 70.586 68.868 0.107 0.000 1.127 93 T HN 0.553 nan 8.240 nan 0.000 0.488 94 L N 2.318 123.516 121.223 -0.041 0.000 2.380 94 L HA 0.466 4.800 4.340 -0.009 0.000 0.273 94 L C -0.718 175.997 176.870 -0.257 0.000 1.138 94 L CA -0.557 54.156 54.840 -0.210 0.000 0.832 94 L CB 0.291 42.213 42.059 -0.227 0.000 1.124 94 L HN 0.678 nan 8.230 nan 0.000 0.454 95 Y N 1.974 121.898 120.300 -0.627 0.000 2.665 95 Y HA 0.517 5.064 4.550 -0.004 0.000 0.336 95 Y C -0.303 175.206 175.900 -0.652 0.000 1.085 95 Y CA -0.962 56.758 58.100 -0.632 0.000 1.096 95 Y CB 2.020 39.986 38.460 -0.823 0.000 1.301 95 Y HN 0.365 nan 8.280 nan 0.000 0.493 96 K N 1.098 121.415 120.400 -0.138 0.000 2.422 96 K HA 0.486 4.800 4.320 -0.009 0.000 0.251 96 K C -1.864 174.893 176.600 0.261 0.000 0.933 96 K CA -0.805 55.501 56.287 0.031 0.000 0.798 96 K CB 2.408 34.914 32.500 0.012 0.000 1.238 96 K HN 0.609 nan 8.250 nan 0.000 0.428 97 D N -0.117 120.511 120.400 0.381 0.000 2.764 97 D HA 0.129 4.764 4.640 -0.009 0.000 0.293 97 D C -1.324 175.096 176.300 0.200 0.000 1.287 97 D CA -0.316 53.889 54.000 0.342 0.000 0.768 97 D CB 1.943 43.044 40.800 0.501 0.000 1.288 97 D HN 0.330 nan 8.370 nan 0.000 0.426 98 T N 0.643 115.265 114.554 0.113 0.000 2.851 98 T HA 0.502 4.847 4.350 -0.009 0.000 0.298 98 T C -0.079 174.597 174.700 -0.038 0.000 0.977 98 T CA -0.260 61.858 62.100 0.029 0.000 1.126 98 T CB 0.779 69.657 68.868 0.018 0.000 0.916 98 T HN 0.135 nan 8.240 nan 0.000 0.529 99 V N 2.471 122.332 119.914 -0.089 0.000 2.604 99 V HA 0.838 4.952 4.120 -0.009 0.000 0.305 99 V C 0.529 176.493 176.094 -0.217 0.000 1.043 99 V CA -0.679 61.534 62.300 -0.145 0.000 0.888 99 V CB 2.021 33.767 31.823 -0.127 0.000 0.995 99 V HN 1.045 nan 8.190 nan 0.000 0.429 100 G N 3.103 111.795 108.800 -0.181 0.000 2.574 100 G HA2 0.917 4.871 3.960 -0.009 0.000 0.299 100 G HA3 0.917 4.871 3.960 -0.009 0.000 0.299 100 G C -1.482 173.322 174.900 -0.159 0.000 1.298 100 G CA -0.598 44.316 45.100 -0.310 0.000 0.952 100 G HN 0.948 nan 8.290 nan 0.000 0.477 101 F N -2.217 117.700 119.950 -0.056 0.000 2.765 101 F HA 0.557 5.077 4.527 -0.011 0.000 0.313 101 F C 0.664 176.461 175.800 -0.005 0.000 1.136 101 F CA -0.768 57.213 58.000 -0.031 0.000 0.952 101 F CB 0.862 39.837 39.000 -0.042 0.000 1.268 101 F HN 1.666 nan 8.300 nan 0.000 0.441 102 G N 0.286 109.248 108.800 0.271 0.000 2.187 102 G HA2 0.227 4.181 3.960 -0.009 0.000 0.261 102 G HA3 0.227 4.181 3.960 -0.009 0.000 0.261 102 G C 1.476 176.424 174.900 0.080 0.000 1.000 102 G CA 1.398 46.615 45.100 0.195 0.000 0.718 102 G HN 2.933 nan 8.290 nan 0.000 0.519 103 G N -2.249 106.566 108.800 0.026 0.000 2.176 103 G HA2 0.191 4.145 3.960 -0.009 0.000 0.253 103 G HA3 0.191 4.145 3.960 -0.009 0.000 0.253 103 G C 0.739 175.603 174.900 -0.061 0.000 0.979 103 G CA 1.276 46.370 45.100 -0.010 0.000 0.641 103 G HN 2.291 nan 8.290 nan 0.000 0.530 104 A N -0.845 121.898 122.820 -0.129 0.000 2.282 104 A HA 0.957 5.272 4.320 -0.009 0.000 0.324 104 A C 0.273 177.668 177.584 -0.315 0.000 1.119 104 A CA 0.502 52.420 52.037 -0.199 0.000 0.880 104 A CB 1.793 20.667 19.000 -0.211 0.000 1.294 104 A HN 1.645 nan 8.150 nan 0.000 0.493 105 S N -0.867 114.667 115.700 -0.277 0.000 2.536 105 S HA 0.655 5.119 4.470 -0.009 0.000 0.271 105 S C -1.164 173.302 174.600 -0.224 0.000 1.134 105 S CA -0.553 57.484 58.200 -0.271 0.000 0.897 105 S CB 0.699 63.806 63.200 -0.155 0.000 1.094 105 S HN 1.147 nan 8.310 nan 0.000 0.473 106 I N 1.689 122.129 120.570 -0.216 0.000 2.498 106 I HA 0.683 4.847 4.170 -0.009 0.000 0.290 106 I C -0.028 176.051 176.117 -0.063 0.000 1.032 106 I CA -0.731 60.492 61.300 -0.128 0.000 1.073 106 I CB 2.039 39.963 38.000 -0.127 0.000 1.251 106 I HN 0.593 nan 8.210 nan 0.000 0.426 107 T N 1.077 115.615 114.554 -0.026 0.000 2.922 107 T HA 0.412 4.756 4.350 -0.009 0.000 0.285 107 T C 0.220 174.942 174.700 0.037 0.000 1.005 107 T CA -0.702 61.403 62.100 0.008 0.000 1.061 107 T CB 1.166 70.039 68.868 0.008 0.000 1.007 107 T HN 0.834 nan 8.240 nan 0.000 0.502 108 K N -0.505 119.933 120.400 0.063 0.000 3.077 108 K HA -0.203 4.112 4.320 -0.009 0.000 0.264 108 K C -0.063 176.597 176.600 0.100 0.000 1.008 108 K CA 0.396 56.730 56.287 0.079 0.000 0.740 108 K CB -1.268 31.264 32.500 0.053 0.000 1.273 108 K HN 0.748 nan 8.250 nan 0.000 0.477 109 Q N 0.873 120.755 119.800 0.136 0.000 2.288 109 Q HA 0.302 4.636 4.340 -0.009 0.000 0.254 109 Q C -0.470 175.677 176.000 0.244 0.000 0.932 109 Q CA -0.377 55.531 55.803 0.175 0.000 0.902 109 Q CB 1.282 30.110 28.738 0.149 0.000 1.203 109 Q HN 0.186 nan 8.270 nan 0.000 0.415 110 V N 6.795 126.828 119.914 0.198 0.000 2.583 110 V HA 0.538 4.653 4.120 -0.009 0.000 0.287 110 V C -0.184 175.976 176.094 0.110 0.000 1.051 110 V CA 0.058 62.362 62.300 0.007 0.000 1.010 110 V CB -0.345 31.329 31.823 -0.248 0.000 0.988 110 V HN 0.757 nan 8.190 nan 0.000 0.478 111 F N 2.244 122.101 119.950 -0.156 0.000 2.779 111 F HA 0.900 5.426 4.527 -0.002 0.000 0.316 111 F C -0.476 175.156 175.800 -0.279 0.000 1.164 111 F CA -1.373 56.514 58.000 -0.189 0.000 0.924 111 F CB 1.281 40.177 39.000 -0.174 0.000 1.348 111 F HN 0.554 nan 8.300 nan 0.000 0.467 112 A N 1.086 123.754 122.820 -0.253 0.000 2.317 112 A HA 0.564 4.878 4.320 -0.009 0.000 0.327 112 A C -1.570 175.998 177.584 -0.025 0.000 1.178 112 A CA -0.442 51.331 52.037 -0.440 0.000 0.817 112 A CB 0.876 19.168 19.000 -1.181 0.000 1.189 112 A HN 0.785 nan 8.150 nan 0.000 0.489 113 D N 2.235 122.614 120.400 -0.034 0.000 2.317 113 D HA 0.398 5.032 4.640 -0.009 0.000 0.234 113 D C -0.407 175.954 176.300 0.101 0.000 1.112 113 D CA -0.182 53.860 54.000 0.071 0.000 0.840 113 D CB 0.410 41.126 40.800 -0.139 0.000 1.078 113 D HN 0.220 nan 8.370 nan 0.000 0.486 114 I N 4.100 124.753 120.570 0.139 0.000 2.331 114 I HA 0.136 4.301 4.170 -0.009 0.000 0.292 114 I C 1.583 177.736 176.117 0.059 0.000 0.998 114 I CA -0.224 61.113 61.300 0.062 0.000 1.267 114 I CB 0.910 38.883 38.000 -0.044 0.000 1.386 114 I HN 0.556 nan 8.210 nan 0.000 0.476 115 T N 1.976 116.550 114.554 0.033 0.000 3.040 115 T HA 0.181 4.526 4.350 -0.009 0.000 0.250 115 T C 0.590 175.292 174.700 0.002 0.000 1.058 115 T CA -0.076 62.043 62.100 0.031 0.000 0.988 115 T CB 0.483 69.378 68.868 0.044 0.000 0.993 115 T HN 0.542 nan 8.240 nan 0.000 0.519 116 K N 0.467 120.847 120.400 -0.033 0.000 2.588 116 K HA 0.500 4.814 4.320 -0.009 0.000 0.250 116 K C -1.855 174.677 176.600 -0.114 0.000 0.972 116 K CA -0.336 55.922 56.287 -0.048 0.000 0.821 116 K CB 2.309 34.798 32.500 -0.019 0.000 1.249 116 K HN 0.073 nan 8.250 nan 0.000 0.442 117 T N 0.352 114.850 114.554 -0.092 0.000 2.853 117 T HA 0.269 4.614 4.350 -0.009 0.000 0.311 117 T C -0.191 174.523 174.700 0.025 0.000 1.307 117 T CA -0.293 61.743 62.100 -0.107 0.000 1.019 117 T CB 1.362 70.123 68.868 -0.178 0.000 1.264 117 T HN 0.532 nan 8.240 nan 0.000 0.497 118 S N 1.838 117.606 115.700 0.114 0.000 2.578 118 S HA 0.426 4.890 4.470 -0.009 0.000 0.231 118 S C 0.276 175.114 174.600 0.397 0.000 0.994 118 S CA -0.423 57.952 58.200 0.291 0.000 0.956 118 S CB -0.433 62.885 63.200 0.197 0.000 0.870 118 S HN 0.604 nan 8.310 nan 0.000 0.494 119 I N 3.378 124.147 120.570 0.333 0.000 2.336 119 I HA 0.324 4.488 4.170 -0.009 0.000 0.292 119 I C -1.421 174.936 176.117 0.400 0.000 0.991 119 I CA -2.633 58.904 61.300 0.396 0.000 1.227 119 I CB 1.950 40.245 38.000 0.492 0.000 1.366 119 I HN -0.056 nan 8.210 nan 0.000 0.466 120 P HA -0.158 nan 4.420 nan 0.000 0.223 120 P C -0.330 177.063 177.300 0.155 0.000 1.144 120 P CA 1.314 64.605 63.100 0.318 0.000 0.783 120 P CB 0.228 32.120 31.700 0.319 0.000 0.771 121 Q N -2.342 117.529 119.800 0.120 0.000 2.633 121 Q HA 0.564 4.898 4.340 -0.009 0.000 0.289 121 Q C -0.344 175.487 176.000 -0.281 0.000 0.940 121 Q CA -1.041 54.757 55.803 -0.009 0.000 0.785 121 Q CB 0.484 29.198 28.738 -0.040 0.000 1.467 121 Q HN -0.103 nan 8.270 nan 0.000 0.401 122 G N 0.660 109.175 108.800 -0.476 0.000 2.699 122 G HA2 0.452 4.407 3.960 -0.009 0.000 0.246 122 G HA3 0.452 4.407 3.960 -0.009 0.000 0.246 122 G C -0.489 173.775 174.900 -1.060 0.000 1.219 122 G CA -0.515 43.877 45.100 -1.180 0.000 0.866 122 G HN 0.497 nan 8.290 nan 0.000 0.572 123 I N 0.035 119.763 120.570 -1.405 0.000 2.533 123 I HA 0.201 4.365 4.170 -0.009 0.000 0.290 123 I C -0.979 174.845 176.117 -0.489 0.000 1.056 123 I CA -0.805 60.051 61.300 -0.739 0.000 1.057 123 I CB 2.264 39.973 38.000 -0.484 0.000 1.240 123 I HN 0.274 nan 8.210 nan 0.000 0.423 124 L N 6.475 127.511 121.223 -0.312 0.000 2.314 124 L HA 0.585 4.920 4.340 -0.009 0.000 0.275 124 L C 0.296 177.080 176.870 -0.143 0.000 1.068 124 L CA -0.067 54.636 54.840 -0.229 0.000 0.894 124 L CB 0.503 42.400 42.059 -0.270 0.000 1.275 124 L HN 0.615 nan 8.230 nan 0.000 0.432 125 G N 5.338 114.114 108.800 -0.040 0.000 2.358 125 G HA2 0.419 4.374 3.960 -0.009 0.000 0.273 125 G HA3 0.419 4.374 3.960 -0.009 0.000 0.273 125 G C 0.497 175.384 174.900 -0.023 0.000 1.215 125 G CA -0.298 44.813 45.100 0.018 0.000 0.910 125 G HN 0.891 nan 8.290 nan 0.000 0.467 126 I N 1.419 121.943 120.570 -0.076 0.000 3.856 126 I HA 0.401 4.565 4.170 -0.009 0.000 0.330 126 I C 0.906 177.026 176.117 0.005 0.000 1.546 126 I CA -0.749 60.499 61.300 -0.086 0.000 1.132 126 I CB 0.418 38.243 38.000 -0.292 0.000 1.157 126 I HN 0.385 nan 8.210 nan 0.000 0.440 127 G N 0.689 109.497 108.800 0.014 0.000 2.494 127 G HA2 0.259 4.213 3.960 -0.009 0.000 0.270 127 G HA3 0.259 4.213 3.960 -0.009 0.000 0.270 127 G C -0.895 174.018 174.900 0.021 0.000 1.423 127 G CA -0.445 44.657 45.100 0.005 0.000 1.055 127 G HN 0.178 nan 8.290 nan 0.000 0.536 128 Y N 0.726 121.071 120.300 0.074 0.000 2.610 128 Y HA 0.028 4.572 4.550 -0.010 0.000 0.332 128 Y C 2.224 178.130 175.900 0.010 0.000 1.201 128 Y CA 0.362 58.489 58.100 0.045 0.000 1.465 128 Y CB 0.934 39.420 38.460 0.042 0.000 1.283 128 Y HN 0.613 nan 8.280 nan 0.000 0.563 129 K N -0.826 119.677 120.400 0.171 0.000 2.280 129 K HA -0.171 4.143 4.320 -0.009 0.000 0.202 129 K C 1.333 177.948 176.600 0.025 0.000 1.047 129 K CA 1.801 58.090 56.287 0.004 0.000 0.942 129 K CB -0.516 31.958 32.500 -0.044 0.000 0.739 129 K HN 0.750 nan 8.250 nan 0.000 0.457 130 T N -1.635 112.966 114.554 0.077 0.000 3.007 130 T HA -0.076 4.269 4.350 -0.009 0.000 0.270 130 T C 1.312 176.053 174.700 0.070 0.000 1.107 130 T CA 1.133 63.258 62.100 0.042 0.000 1.118 130 T CB -0.242 68.614 68.868 -0.020 0.000 0.889 130 T HN 0.246 nan 8.240 nan 0.000 0.506 131 N N 1.207 119.975 118.700 0.113 0.000 2.273 131 N HA 0.150 4.885 4.740 -0.009 0.000 0.231 131 N C -0.550 175.037 175.510 0.129 0.000 1.134 131 N CA -0.331 52.790 53.050 0.120 0.000 0.856 131 N CB 0.099 38.678 38.487 0.153 0.000 1.068 131 N HN 0.571 nan 8.380 nan 0.000 0.510 132 E N -0.212 120.065 120.200 0.128 0.000 2.383 132 E HA 0.261 4.605 4.350 -0.009 0.000 0.264 132 E C -0.079 176.649 176.600 0.213 0.000 1.050 132 E CA -0.272 56.251 56.400 0.205 0.000 0.896 132 E CB 0.842 30.677 29.700 0.225 0.000 0.982 132 E HN 0.216 nan 8.360 nan 0.000 0.424 133 A N 2.199 125.165 122.820 0.243 0.000 3.117 133 A HA 0.489 4.804 4.320 -0.009 0.000 0.255 133 A C -0.070 177.600 177.584 0.143 0.000 1.583 133 A CA 0.433 52.527 52.037 0.094 0.000 1.234 133 A CB -0.616 18.325 19.000 -0.100 0.000 1.076 133 A HN 0.542 nan 8.150 nan 0.000 0.653 134 A N -1.048 121.915 122.820 0.238 0.000 2.483 134 A HA 0.689 5.004 4.320 -0.009 0.000 0.294 134 A C 0.270 177.991 177.584 0.228 0.000 1.077 134 A CA -0.128 52.056 52.037 0.245 0.000 0.633 134 A CB -0.368 18.849 19.000 0.361 0.000 1.318 134 A HN 1.409 nan 8.150 nan 0.000 0.455 135 G N 0.007 108.914 108.800 0.178 0.000 2.554 135 G HA2 0.430 4.384 3.960 -0.009 0.000 0.238 135 G HA3 0.430 4.384 3.960 -0.009 0.000 0.238 135 G C -0.620 174.434 174.900 0.255 0.000 1.259 135 G CA 0.011 45.206 45.100 0.158 0.000 0.843 135 G HN 0.634 nan 8.290 nan 0.000 0.582 136 D N 0.334 120.842 120.400 0.180 0.000 2.570 136 D HA 0.312 4.946 4.640 -0.009 0.000 0.243 136 D C 0.007 176.453 176.300 0.244 0.000 1.171 136 D CA 1.260 55.359 54.000 0.165 0.000 0.879 136 D CB 0.049 40.902 40.800 0.089 0.000 1.143 136 D HN 0.445 nan 8.370 nan 0.000 0.511 137 Y N -1.217 119.121 120.300 0.064 0.000 2.625 137 Y HA 0.444 4.989 4.550 -0.008 0.000 0.338 137 Y C -1.181 174.758 175.900 0.065 0.000 1.123 137 Y CA -1.704 56.430 58.100 0.057 0.000 1.046 137 Y CB 0.922 39.414 38.460 0.053 0.000 1.299 137 Y HN -0.076 nan 8.280 nan 0.000 0.464 138 D N 3.072 123.497 120.400 0.041 0.000 2.336 138 D HA 0.125 4.759 4.640 -0.009 0.000 0.249 138 D C -0.140 176.093 176.300 -0.111 0.000 1.213 138 D CA 0.125 54.093 54.000 -0.054 0.000 0.870 138 D CB 0.456 41.286 40.800 0.049 0.000 1.076 138 D HN 0.673 nan 8.370 nan 0.000 0.483 139 N N 0.820 119.354 118.700 -0.277 0.000 2.364 139 N HA 0.007 4.742 4.740 -0.009 0.000 0.264 139 N C 1.235 176.747 175.510 0.002 0.000 1.263 139 N CA -0.649 52.312 53.050 -0.148 0.000 0.959 139 N CB 0.132 38.502 38.487 -0.196 0.000 1.204 139 N HN 0.029 nan 8.380 nan 0.000 0.550 140 V N 0.358 120.290 119.914 0.031 0.000 2.250 140 V HA -0.205 3.910 4.120 -0.009 0.000 0.250 140 V C -0.701 175.375 176.094 -0.030 0.000 1.060 140 V CA 2.432 64.736 62.300 0.006 0.000 1.030 140 V CB -1.713 30.088 31.823 -0.037 0.000 0.643 140 V HN 0.649 nan 8.190 nan 0.000 0.445 141 P HA -0.100 nan 4.420 nan 0.000 0.216 141 P C 1.888 179.225 177.300 0.062 0.000 1.150 141 P CA 1.263 64.395 63.100 0.053 0.000 0.837 141 P CB -0.076 31.743 31.700 0.198 0.000 0.786 142 V N -0.580 119.362 119.914 0.046 0.000 2.295 142 V HA -0.236 3.879 4.120 -0.009 0.000 0.246 142 V C 2.265 178.380 176.094 0.033 0.000 1.049 142 V CA 2.544 64.869 62.300 0.042 0.000 1.024 142 V CB -1.810 30.026 31.823 0.023 0.000 0.648 142 V HN 0.187 nan 8.190 nan 0.000 0.447 143 T N 0.391 114.961 114.554 0.026 0.000 2.788 143 T HA -0.105 4.239 4.350 -0.009 0.000 0.268 143 T C 1.910 176.611 174.700 0.002 0.000 1.044 143 T CA 1.343 63.456 62.100 0.022 0.000 1.139 143 T CB -0.293 68.595 68.868 0.033 0.000 0.867 143 T HN 0.279 nan 8.240 nan 0.000 0.454 144 L N 0.659 121.875 121.223 -0.012 0.000 2.042 144 L HA -0.149 4.185 4.340 -0.009 0.000 0.210 144 L C 2.710 179.585 176.870 0.008 0.000 1.076 144 L CA 1.492 56.315 54.840 -0.028 0.000 0.749 144 L CB -0.432 41.599 42.059 -0.047 0.000 0.893 144 L HN 0.230 nan 8.230 nan 0.000 0.432 145 K N 0.028 120.448 120.400 0.033 0.000 2.007 145 K HA -0.155 4.160 4.320 -0.009 0.000 0.206 145 K C 1.955 178.573 176.600 0.029 0.000 1.047 145 K CA 1.362 57.675 56.287 0.042 0.000 0.937 145 K CB 0.026 32.560 32.500 0.056 0.000 0.718 145 K HN 0.212 nan 8.250 nan 0.000 0.438 146 N N 1.320 120.036 118.700 0.027 0.000 2.137 146 N HA -0.180 4.555 4.740 -0.009 0.000 0.190 146 N C 1.138 176.657 175.510 0.015 0.000 1.017 146 N CA 1.329 54.393 53.050 0.023 0.000 0.859 146 N CB -0.082 38.421 38.487 0.026 0.000 1.002 146 N HN 0.399 nan 8.380 nan 0.000 0.428 147 Q N -0.787 119.017 119.800 0.006 0.000 2.280 147 Q HA 0.248 4.583 4.340 -0.009 0.000 0.202 147 Q C 0.565 176.562 176.000 -0.004 0.000 0.903 147 Q CA 0.172 55.973 55.803 -0.003 0.000 0.948 147 Q CB 0.485 29.213 28.738 -0.017 0.000 1.058 147 Q HN 0.406 nan 8.270 nan 0.000 0.493 148 G N 0.376 109.179 108.800 0.005 0.000 2.148 148 G HA2 -0.297 3.657 3.960 -0.009 0.000 0.254 148 G HA3 -0.297 3.657 3.960 -0.009 0.000 0.254 148 G C 0.813 175.718 174.900 0.008 0.000 0.981 148 G CA 0.455 45.561 45.100 0.010 0.000 0.670 148 G HN 0.308 nan 8.290 nan 0.000 0.528 149 V N 0.611 120.523 119.914 -0.002 0.000 2.427 149 V HA 0.110 4.224 4.120 -0.009 0.000 0.248 149 V C 1.708 177.823 176.094 0.034 0.000 1.051 149 V CA 2.142 64.439 62.300 -0.004 0.000 1.048 149 V CB -0.478 31.319 31.823 -0.043 0.000 0.666 149 V HN 0.805 nan 8.190 nan 0.000 0.456 150 I N -3.573 117.028 120.570 0.051 0.000 3.002 150 I HA 0.792 4.956 4.170 -0.009 0.000 0.310 150 I C 0.711 176.867 176.117 0.065 0.000 1.087 150 I CA -0.638 60.711 61.300 0.082 0.000 1.017 150 I CB 2.032 40.111 38.000 0.132 0.000 1.226 150 I HN -0.134 nan 8.210 nan 0.000 0.443 151 A N 2.692 125.553 122.820 0.067 0.000 2.147 151 A HA 0.246 4.561 4.320 -0.009 0.000 0.211 151 A C 0.751 178.369 177.584 0.055 0.000 1.160 151 A CA 0.555 52.623 52.037 0.053 0.000 0.781 151 A CB 0.108 19.136 19.000 0.046 0.000 0.842 151 A HN 0.770 nan 8.150 nan 0.000 0.475 152 K N -0.146 120.296 120.400 0.070 0.000 2.527 152 K HA 0.204 4.518 4.320 -0.009 0.000 0.260 152 K C -1.656 174.997 176.600 0.089 0.000 0.937 152 K CA -0.734 55.593 56.287 0.066 0.000 0.826 152 K CB 1.015 33.546 32.500 0.052 0.000 1.359 152 K HN -0.021 nan 8.250 nan 0.000 0.434 153 N N 2.287 121.035 118.700 0.081 0.000 2.671 153 N HA 0.253 4.987 4.740 -0.009 0.000 0.274 153 N C -1.718 173.827 175.510 0.058 0.000 1.188 153 N CA 0.185 53.298 53.050 0.105 0.000 1.065 153 N CB 0.121 38.664 38.487 0.093 0.000 1.415 153 N HN 0.651 nan 8.380 nan 0.000 0.511 154 A N 2.340 125.208 122.820 0.081 0.000 2.606 154 A HA 0.687 5.002 4.320 -0.009 0.000 0.293 154 A C -1.906 175.711 177.584 0.054 0.000 1.082 154 A CA -0.736 51.257 52.037 -0.073 0.000 0.685 154 A CB 1.109 20.079 19.000 -0.050 0.000 1.284 154 A HN 0.454 nan 8.150 nan 0.000 0.408 155 Y N -1.525 118.790 120.300 0.025 0.000 2.552 155 Y HA 0.768 5.312 4.550 -0.010 0.000 0.337 155 Y C -0.432 175.422 175.900 -0.077 0.000 1.094 155 Y CA -1.166 56.877 58.100 -0.095 0.000 1.028 155 Y CB 0.971 39.224 38.460 -0.344 0.000 1.321 155 Y HN 0.438 nan 8.280 nan 0.000 0.456 156 S N 2.894 118.632 115.700 0.063 0.000 2.489 156 S HA 0.601 5.065 4.470 -0.009 0.000 0.291 156 S C -1.170 173.334 174.600 -0.161 0.000 1.151 156 S CA -0.591 57.573 58.200 -0.059 0.000 1.082 156 S CB 1.303 64.523 63.200 0.032 0.000 1.019 156 S HN 0.656 nan 8.310 nan 0.000 0.492 157 L N 4.024 125.096 121.223 -0.250 0.000 2.305 157 L HA 0.512 4.847 4.340 -0.009 0.000 0.284 157 L C -1.446 175.233 176.870 -0.318 0.000 1.013 157 L CA -0.482 54.230 54.840 -0.214 0.000 0.819 157 L CB 0.818 42.861 42.059 -0.027 0.000 1.227 157 L HN 0.716 nan 8.230 nan 0.000 0.417 158 Y N 5.548 125.657 120.300 -0.318 0.000 2.646 158 Y HA 0.383 4.927 4.550 -0.010 0.000 0.334 158 Y C 0.109 175.911 175.900 -0.164 0.000 1.004 158 Y CA -0.703 57.294 58.100 -0.172 0.000 1.301 158 Y CB 0.769 39.252 38.460 0.038 0.000 1.093 158 Y HN 0.663 nan 8.280 nan 0.000 0.530 159 L N 3.029 123.965 121.223 -0.477 0.000 2.291 159 L HA -0.073 4.261 4.340 -0.009 0.000 0.214 159 L C 0.911 177.428 176.870 -0.588 0.000 1.120 159 L CA 0.784 55.207 54.840 -0.694 0.000 0.799 159 L CB -0.365 41.183 42.059 -0.852 0.000 0.925 159 L HN 0.744 nan 8.230 nan 0.000 0.446 160 N N -0.118 118.108 118.700 -0.791 0.000 6.584 160 N HA -0.196 4.539 4.740 -0.009 0.000 0.411 160 N C -0.040 175.153 175.510 -0.527 0.000 0.981 160 N CA 0.784 53.392 53.050 -0.738 0.000 1.762 160 N CB -0.282 37.867 38.487 -0.563 0.000 0.760 160 N HN 0.243 nan 8.380 nan 0.000 0.447 161 S N 0.205 115.310 115.700 -0.991 0.000 2.573 161 S HA 0.257 4.722 4.470 -0.009 0.000 0.277 161 S C -1.228 173.121 174.600 -0.418 0.000 1.346 161 S CA -0.042 57.519 58.200 -1.064 0.000 1.034 161 S CB 1.300 63.838 63.200 -1.104 0.000 0.879 161 S HN 0.556 nan 8.310 nan 0.000 0.528 162 P HA -0.164 nan 4.420 nan 0.000 0.218 162 P C 0.680 177.901 177.300 -0.131 0.000 1.146 162 P CA 1.355 64.372 63.100 -0.138 0.000 0.813 162 P CB -0.259 31.387 31.700 -0.091 0.000 0.778 163 N N -0.496 118.112 118.700 -0.153 0.000 2.280 163 N HA 0.091 4.825 4.740 -0.009 0.000 0.192 163 N C 0.549 175.981 175.510 -0.129 0.000 1.109 163 N CA -0.143 52.837 53.050 -0.116 0.000 0.855 163 N CB -0.464 37.972 38.487 -0.086 0.000 0.974 163 N HN -0.041 nan 8.380 nan 0.000 0.482 164 A N 0.348 123.069 122.820 -0.164 0.000 2.445 164 A HA 0.569 4.884 4.320 -0.009 0.000 0.242 164 A C 1.287 178.797 177.584 -0.124 0.000 1.075 164 A CA 0.209 52.164 52.037 -0.136 0.000 0.777 164 A CB 0.323 19.224 19.000 -0.164 0.000 1.013 164 A HN 0.371 nan 8.150 nan 0.000 0.493 165 A N 1.247 124.012 122.820 -0.092 0.000 2.030 165 A HA 0.398 4.713 4.320 -0.009 0.000 0.215 165 A C 1.171 178.709 177.584 -0.078 0.000 1.164 165 A CA 1.626 53.602 52.037 -0.102 0.000 0.697 165 A CB -0.314 18.648 19.000 -0.063 0.000 0.827 165 A HN 1.533 nan 8.150 nan 0.000 0.457 166 T N -4.489 110.048 114.554 -0.029 0.000 2.883 166 T HA 0.656 5.000 4.350 -0.009 0.000 0.301 166 T C -0.033 174.692 174.700 0.042 0.000 1.158 166 T CA -0.088 62.022 62.100 0.017 0.000 1.007 166 T CB 1.533 70.418 68.868 0.027 0.000 1.186 166 T HN 0.648 nan 8.240 nan 0.000 0.499 167 G N -0.264 108.578 108.800 0.072 0.000 3.262 167 G HA2 0.696 4.650 3.960 -0.009 0.000 0.229 167 G HA3 0.696 4.650 3.960 -0.009 0.000 0.229 167 G C -1.518 173.449 174.900 0.112 0.000 1.280 167 G CA -0.839 44.273 45.100 0.021 0.000 0.951 167 G HN 0.868 nan 8.290 nan 0.000 0.589 168 Q N -1.226 118.651 119.800 0.130 0.000 2.386 168 Q HA 0.597 4.932 4.340 -0.009 0.000 0.274 168 Q C -1.921 174.082 176.000 0.006 0.000 1.011 168 Q CA -0.523 55.347 55.803 0.112 0.000 0.867 168 Q CB 2.519 31.381 28.738 0.206 0.000 1.409 168 Q HN 0.631 nan 8.270 nan 0.000 0.395 169 I N 4.173 124.685 120.570 -0.096 0.000 2.465 169 I HA 0.582 4.747 4.170 -0.009 0.000 0.291 169 I C -1.452 174.513 176.117 -0.253 0.000 1.014 169 I CA -0.964 60.178 61.300 -0.263 0.000 1.093 169 I CB 1.105 38.808 38.000 -0.496 0.000 1.267 169 I HN 0.708 nan 8.210 nan 0.000 0.431 170 I N 7.820 128.262 120.570 -0.214 0.000 2.420 170 I HA 0.284 4.448 4.170 -0.009 0.000 0.282 170 I C -0.957 175.113 176.117 -0.079 0.000 1.019 170 I CA -0.485 60.770 61.300 -0.074 0.000 1.130 170 I CB 1.054 39.088 38.000 0.056 0.000 1.262 170 I HN 0.385 nan 8.210 nan 0.000 0.454 171 F N 3.576 123.599 119.950 0.121 0.000 2.456 171 F HA 0.355 4.877 4.527 -0.009 0.000 0.358 171 F C 1.566 177.449 175.800 0.138 0.000 1.095 171 F CA 0.130 58.226 58.000 0.160 0.000 1.216 171 F CB 0.887 39.976 39.000 0.148 0.000 1.125 171 F HN 0.732 nan 8.300 nan 0.000 0.549 172 G N 2.137 111.115 108.800 0.297 0.000 2.283 172 G HA2 0.053 4.007 3.960 -0.009 0.000 0.280 172 G HA3 0.053 4.007 3.960 -0.009 0.000 0.280 172 G C 0.177 175.162 174.900 0.141 0.000 1.029 172 G CA 0.151 45.364 45.100 0.188 0.000 0.840 172 G HN 1.324 nan 8.290 nan 0.000 0.505 173 G N -2.728 106.152 108.800 0.133 0.000 2.623 173 G HA2 0.760 4.714 3.960 -0.009 0.000 0.290 173 G HA3 0.760 4.714 3.960 -0.009 0.000 0.290 173 G C -1.401 173.575 174.900 0.127 0.000 1.437 173 G CA 0.125 45.293 45.100 0.113 0.000 0.798 173 G HN 1.517 nan 8.290 nan 0.000 0.488 174 V N -0.111 119.882 119.914 0.132 0.000 2.851 174 V HA 0.635 4.750 4.120 -0.009 0.000 0.307 174 V C -1.702 174.473 176.094 0.135 0.000 1.129 174 V CA -0.839 61.582 62.300 0.202 0.000 0.932 174 V CB 2.184 34.123 31.823 0.193 0.000 1.024 174 V HN 0.752 nan 8.190 nan 0.000 0.426 175 D N 4.480 124.962 120.400 0.136 0.000 2.456 175 D HA 0.323 4.958 4.640 -0.009 0.000 0.219 175 D C 0.867 177.012 176.300 -0.259 0.000 1.126 175 D CA -0.301 53.659 54.000 -0.067 0.000 0.890 175 D CB 1.589 42.338 40.800 -0.085 0.000 1.025 175 D HN 0.591 nan 8.370 nan 0.000 0.511 176 K N 1.693 121.974 120.400 -0.198 0.000 2.442 176 K HA -0.071 4.243 4.320 -0.009 0.000 0.198 176 K C 1.542 177.746 176.600 -0.661 0.000 1.044 176 K CA 0.860 56.924 56.287 -0.371 0.000 0.948 176 K CB 0.269 32.648 32.500 -0.201 0.000 0.762 176 K HN 0.316 nan 8.250 nan 0.000 0.472 177 A N 0.499 123.037 122.820 -0.470 0.000 2.195 177 A HA 0.032 4.346 4.320 -0.009 0.000 0.210 177 A C 1.323 178.638 177.584 -0.447 0.000 1.165 177 A CA 0.579 52.367 52.037 -0.415 0.000 0.806 177 A CB 0.163 19.009 19.000 -0.256 0.000 0.847 177 A HN -0.015 nan 8.150 nan 0.000 0.482 178 K N -0.067 120.006 120.400 -0.544 0.000 2.504 178 K HA 0.201 4.516 4.320 -0.009 0.000 0.199 178 K C -0.741 175.730 176.600 -0.215 0.000 1.028 178 K CA 0.077 56.109 56.287 -0.425 0.000 1.164 178 K CB -0.425 31.753 32.500 -0.537 0.000 0.877 178 K HN 0.752 nan 8.250 nan 0.000 0.508 179 Y N -5.053 115.057 120.300 -0.317 0.000 2.624 179 Y HA 0.587 5.132 4.550 -0.009 0.000 0.334 179 Y C -0.492 175.324 175.900 -0.139 0.000 1.155 179 Y CA -1.455 56.530 58.100 -0.193 0.000 1.046 179 Y CB 0.762 39.110 38.460 -0.186 0.000 1.316 179 Y HN -0.301 nan 8.280 nan 0.000 0.457 180 S N 0.914 116.676 115.700 0.103 0.000 2.687 180 S HA 0.723 5.188 4.470 -0.009 0.000 0.283 180 S C 0.541 175.227 174.600 0.143 0.000 1.170 180 S CA 0.023 58.248 58.200 0.043 0.000 1.008 180 S CB 1.010 64.220 63.200 0.017 0.000 1.026 180 S HN 1.652 nan 8.310 nan 0.000 0.541 181 G N 1.881 110.727 108.800 0.077 0.000 2.564 181 G HA2 -0.203 3.752 3.960 -0.009 0.000 0.273 181 G HA3 -0.203 3.752 3.960 -0.009 0.000 0.273 181 G C -0.230 174.770 174.900 0.166 0.000 1.242 181 G CA 0.027 45.182 45.100 0.092 0.000 0.951 181 G HN 0.885 nan 8.290 nan 0.000 0.564 182 S N -0.751 115.029 115.700 0.134 0.000 2.600 182 S HA 0.634 5.098 4.470 -0.009 0.000 0.300 182 S C -0.295 174.315 174.600 0.016 0.000 1.087 182 S CA -0.719 57.565 58.200 0.140 0.000 0.965 182 S CB 1.749 64.995 63.200 0.076 0.000 1.089 182 S HN 0.724 nan 8.310 nan 0.000 0.496 183 L N 2.484 123.658 121.223 -0.082 0.000 2.477 183 L HA 0.337 4.672 4.340 -0.009 0.000 0.272 183 L C -0.541 176.271 176.870 -0.097 0.000 1.157 183 L CA 0.502 55.209 54.840 -0.221 0.000 0.889 183 L CB -0.555 41.346 42.059 -0.264 0.000 1.158 183 L HN 0.532 nan 8.230 nan 0.000 0.473 184 I N 4.094 124.613 120.570 -0.085 0.000 2.330 184 I HA 0.382 4.546 4.170 -0.009 0.000 0.289 184 I C 0.357 176.439 176.117 -0.059 0.000 1.001 184 I CA -0.544 60.731 61.300 -0.041 0.000 1.193 184 I CB 1.516 39.516 38.000 0.000 0.000 1.345 184 I HN 0.665 nan 8.210 nan 0.000 0.461 185 A N 7.001 129.791 122.820 -0.050 0.000 2.363 185 A HA 0.676 4.990 4.320 -0.009 0.000 0.270 185 A C -0.212 177.348 177.584 -0.040 0.000 1.121 185 A CA -0.375 51.626 52.037 -0.061 0.000 0.800 185 A CB 0.693 19.664 19.000 -0.048 0.000 1.052 185 A HN 0.612 nan 8.150 nan 0.000 0.493 186 V N 0.170 120.048 119.914 -0.059 0.000 2.823 186 V HA 0.820 4.935 4.120 -0.009 0.000 0.312 186 V C -2.851 173.223 176.094 -0.034 0.000 1.072 186 V CA -2.525 59.757 62.300 -0.030 0.000 0.937 186 V CB 1.995 33.802 31.823 -0.027 0.000 1.013 186 V HN 0.762 nan 8.190 nan 0.000 0.430 187 P HA 0.253 nan 4.420 nan 0.000 0.275 187 P C -0.295 177.013 177.300 0.014 0.000 1.227 187 P CA -0.075 63.029 63.100 0.006 0.000 0.781 187 P CB 1.567 33.277 31.700 0.017 0.000 0.906 188 V N 3.460 123.395 119.914 0.036 0.000 2.555 188 V HA 0.048 4.163 4.120 -0.009 0.000 0.286 188 V C 1.904 178.037 176.094 0.065 0.000 1.044 188 V CA 0.708 63.050 62.300 0.070 0.000 1.026 188 V CB 0.401 32.322 31.823 0.163 0.000 0.981 188 V HN 0.756 nan 8.190 nan 0.000 0.480 189 T N 0.099 114.690 114.554 0.062 0.000 3.144 189 T HA 0.158 4.502 4.350 -0.009 0.000 0.249 189 T C 0.566 175.295 174.700 0.047 0.000 1.089 189 T CA 0.276 62.406 62.100 0.049 0.000 0.989 189 T CB 0.177 69.075 68.868 0.049 0.000 0.992 189 T HN 0.530 nan 8.240 nan 0.000 0.540 190 S N 0.914 116.651 115.700 0.063 0.000 2.568 190 S HA 0.430 4.895 4.470 -0.009 0.000 0.293 190 S C 0.228 174.818 174.600 -0.017 0.000 1.089 190 S CA -0.509 57.717 58.200 0.044 0.000 0.945 190 S CB 1.668 64.917 63.200 0.083 0.000 1.077 190 S HN 0.344 nan 8.310 nan 0.000 0.485 191 D N 2.585 122.949 120.400 -0.060 0.000 2.277 191 D HA -0.023 4.611 4.640 -0.009 0.000 0.208 191 D C 1.302 177.457 176.300 -0.242 0.000 0.962 191 D CA 0.684 54.588 54.000 -0.161 0.000 0.865 191 D CB -0.072 40.668 40.800 -0.100 0.000 0.939 191 D HN 0.656 nan 8.370 nan 0.000 0.510 192 R N -0.940 119.516 120.500 -0.073 0.000 2.513 192 R HA 0.356 4.690 4.340 -0.009 0.000 0.245 192 R C 0.148 176.596 176.300 0.248 0.000 0.908 192 R CA -0.364 55.754 56.100 0.030 0.000 1.023 192 R CB 0.304 30.630 30.300 0.044 0.000 1.338 192 R HN -0.017 nan 8.270 nan 0.000 0.575 193 E N 1.266 121.606 120.200 0.233 0.000 2.207 193 E HA 0.313 4.658 4.350 -0.009 0.000 0.270 193 E C -0.880 175.895 176.600 0.292 0.000 0.927 193 E CA -0.904 55.646 56.400 0.250 0.000 0.799 193 E CB 2.424 32.218 29.700 0.155 0.000 1.172 193 E HN 0.058 nan 8.360 nan 0.000 0.404 194 L N 3.544 124.899 121.223 0.219 0.000 2.391 194 L HA 0.220 4.555 4.340 -0.009 0.000 0.249 194 L C 0.290 177.242 176.870 0.137 0.000 1.308 194 L CA 0.230 55.177 54.840 0.178 0.000 1.209 194 L CB -0.561 41.600 42.059 0.169 0.000 1.401 194 L HN 0.201 nan 8.230 nan 0.000 0.416 195 R N 2.309 122.882 120.500 0.121 0.000 2.720 195 R HA 0.814 5.149 4.340 -0.009 0.000 0.272 195 R C -0.480 175.846 176.300 0.043 0.000 0.991 195 R CA -0.744 55.401 56.100 0.076 0.000 1.010 195 R CB 2.362 32.713 30.300 0.085 0.000 1.141 195 R HN 0.348 nan 8.270 nan 0.000 0.494 196 I N -3.029 117.557 120.570 0.025 0.000 3.102 196 I HA 0.438 4.602 4.170 -0.009 0.000 0.310 196 I C -0.735 175.443 176.117 0.101 0.000 1.246 196 I CA -1.020 60.295 61.300 0.024 0.000 0.979 196 I CB 2.509 40.459 38.000 -0.083 0.000 1.267 196 I HN 0.320 nan 8.210 nan 0.000 0.451 197 T N 4.418 119.051 114.554 0.131 0.000 2.779 197 T HA 0.346 4.691 4.350 -0.009 0.000 0.296 197 T C -0.281 174.578 174.700 0.264 0.000 0.938 197 T CA -0.087 62.105 62.100 0.153 0.000 1.119 197 T CB 0.693 69.624 68.868 0.105 0.000 0.891 197 T HN 0.441 nan 8.240 nan 0.000 0.526 198 L N 4.914 126.256 121.223 0.198 0.000 2.288 198 L HA 0.364 4.698 4.340 -0.009 0.000 0.283 198 L C 1.028 177.891 176.870 -0.013 0.000 1.072 198 L CA -0.157 54.742 54.840 0.098 0.000 0.862 198 L CB -0.143 41.975 42.059 0.098 0.000 1.245 198 L HN 0.429 nan 8.230 nan 0.000 0.432 199 N N 1.795 120.464 118.700 -0.052 0.000 2.084 199 N HA -0.081 4.654 4.740 -0.009 0.000 0.190 199 N C 0.189 175.647 175.510 -0.086 0.000 1.030 199 N CA 1.269 54.289 53.050 -0.049 0.000 0.849 199 N CB 0.030 38.494 38.487 -0.038 0.000 1.012 199 N HN 0.771 nan 8.380 nan 0.000 0.423 200 S N -1.399 114.212 115.700 -0.149 0.000 2.615 200 S HA 0.652 5.116 4.470 -0.009 0.000 0.268 200 S C -1.525 172.929 174.600 -0.243 0.000 1.146 200 S CA -1.005 57.099 58.200 -0.160 0.000 0.818 200 S CB 1.440 64.566 63.200 -0.123 0.000 1.111 200 S HN -0.051 nan 8.310 nan 0.000 0.465 201 L N 0.488 121.554 121.223 -0.263 0.000 2.359 201 L HA 0.739 5.073 4.340 -0.009 0.000 0.256 201 L C -0.649 176.047 176.870 -0.290 0.000 1.026 201 L CA -0.598 54.011 54.840 -0.384 0.000 0.828 201 L CB 1.814 43.535 42.059 -0.563 0.000 1.406 201 L HN 0.939 nan 8.230 nan 0.000 0.413 202 K N 1.032 121.252 120.400 -0.300 0.000 2.621 202 K HA 0.795 5.109 4.320 -0.009 0.000 0.233 202 K C -1.333 175.120 176.600 -0.245 0.000 0.972 202 K CA -0.354 55.802 56.287 -0.219 0.000 0.988 202 K CB 1.221 33.630 32.500 -0.152 0.000 1.187 202 K HN 0.779 nan 8.250 nan 0.000 0.471 203 A N 2.822 125.480 122.820 -0.271 0.000 2.276 203 A HA 0.344 4.658 4.320 -0.009 0.000 0.300 203 A C 0.778 178.126 177.584 -0.392 0.000 1.235 203 A CA -0.112 51.734 52.037 -0.317 0.000 0.867 203 A CB 0.236 19.064 19.000 -0.287 0.000 1.137 203 A HN 1.394 nan 8.150 nan 0.000 0.527 204 V N 0.753 120.424 119.914 -0.404 0.000 5.257 204 V HA -0.197 3.917 4.120 -0.009 0.000 0.265 204 V C 1.198 177.136 176.094 -0.260 0.000 0.646 204 V CA 1.371 63.445 62.300 -0.377 0.000 0.650 204 V CB -2.440 28.992 31.823 -0.651 0.000 0.424 204 V HN 2.984 nan 8.190 nan 0.000 0.862 205 G N -0.446 108.242 108.800 -0.187 0.000 2.358 205 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.224 205 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.224 205 G C 0.173 174.992 174.900 -0.136 0.000 1.073 205 G CA 0.659 45.675 45.100 -0.139 0.000 0.635 205 G HN 1.504 nan 8.290 nan 0.000 0.509 206 K N 2.123 122.423 120.400 -0.166 0.000 2.258 206 K HA 0.547 4.862 4.320 -0.009 0.000 0.284 206 K C 0.334 176.847 176.600 -0.145 0.000 1.051 206 K CA -0.418 55.783 56.287 -0.142 0.000 0.923 206 K CB 0.041 32.455 32.500 -0.143 0.000 1.046 206 K HN 0.471 nan 8.250 nan 0.000 0.474 207 N N 3.327 121.957 118.700 -0.118 0.000 2.479 207 N HA 0.263 4.998 4.740 -0.009 0.000 0.257 207 N C -0.684 174.754 175.510 -0.120 0.000 1.232 207 N CA 0.201 53.180 53.050 -0.118 0.000 0.920 207 N CB 0.520 38.952 38.487 -0.092 0.000 1.105 207 N HN 0.416 nan 8.380 nan 0.000 0.444 208 I N 1.050 121.539 120.570 -0.135 0.000 2.548 208 I HA 0.164 4.328 4.170 -0.009 0.000 0.287 208 I C -0.626 175.421 176.117 -0.117 0.000 1.103 208 I CA -0.860 60.365 61.300 -0.125 0.000 1.049 208 I CB 1.880 39.791 38.000 -0.149 0.000 1.232 208 I HN 0.513 nan 8.210 nan 0.000 0.429 209 N N 3.483 122.131 118.700 -0.086 0.000 2.479 209 N HA 0.468 5.202 4.740 -0.009 0.000 0.257 209 N C -0.079 175.389 175.510 -0.070 0.000 1.232 209 N CA 0.338 53.345 53.050 -0.073 0.000 0.920 209 N CB 1.154 39.611 38.487 -0.051 0.000 1.105 209 N HN 0.765 nan 8.380 nan 0.000 0.444 213 I N -2.296 118.294 120.570 0.034 0.000 2.769 213 I HA 0.582 4.747 4.170 -0.009 0.000 0.298 213 I C -1.263 174.895 176.117 0.068 0.000 1.128 213 I CA -0.826 60.502 61.300 0.046 0.000 1.031 213 I CB 2.060 40.087 38.000 0.045 0.000 1.235 213 I HN -0.188 nan 8.210 nan 0.000 0.423 214 D N 5.608 126.048 120.400 0.067 0.000 2.347 214 D HA 0.341 4.976 4.640 -0.009 0.000 0.235 214 D C 0.011 176.359 176.300 0.079 0.000 1.149 214 D CA 0.043 54.089 54.000 0.076 0.000 0.850 214 D CB 2.076 42.915 40.800 0.065 0.000 1.061 214 D HN 0.519 nan 8.370 nan 0.000 0.487 215 V N 0.472 120.439 119.914 0.088 0.000 2.532 215 V HA 0.470 4.584 4.120 -0.009 0.000 0.295 215 V C -0.129 175.997 176.094 0.054 0.000 1.041 215 V CA -1.121 61.224 62.300 0.074 0.000 0.926 215 V CB 1.736 33.600 31.823 0.068 0.000 0.992 215 V HN 0.260 nan 8.190 nan 0.000 0.457 216 L N 5.339 126.603 121.223 0.067 0.000 2.281 216 L HA 0.457 4.791 4.340 -0.009 0.000 0.285 216 L C -0.122 176.792 176.870 0.074 0.000 1.074 216 L CA -0.036 54.854 54.840 0.082 0.000 0.817 216 L CB 0.556 42.676 42.059 0.102 0.000 1.168 216 L HN 0.711 nan 8.230 nan 0.000 0.434 217 L N 5.199 126.476 121.223 0.089 0.000 2.375 217 L HA 0.247 4.582 4.340 -0.009 0.000 0.276 217 L C -0.437 176.555 176.870 0.203 0.000 1.162 217 L CA -0.182 54.733 54.840 0.126 0.000 0.991 217 L CB -0.116 41.994 42.059 0.084 0.000 1.315 217 L HN 0.616 nan 8.230 nan 0.000 0.431 218 D N 0.818 121.305 120.400 0.146 0.000 2.427 218 D HA 0.111 4.745 4.640 -0.009 0.000 0.226 218 D C 1.225 177.577 176.300 0.086 0.000 1.076 218 D CA -0.349 53.718 54.000 0.112 0.000 0.849 218 D CB 1.479 42.343 40.800 0.106 0.000 1.052 218 D HN 0.402 nan 8.370 nan 0.000 0.515 219 S N 1.738 117.459 115.700 0.036 0.000 2.442 219 S HA -0.064 4.401 4.470 -0.009 0.000 0.236 219 S C 1.922 176.543 174.600 0.034 0.000 1.007 219 S CA 0.627 58.827 58.200 0.000 0.000 0.965 219 S CB -0.139 63.007 63.200 -0.090 0.000 0.773 219 S HN 0.445 nan 8.310 nan 0.000 0.504 220 G N 0.524 109.335 108.800 0.017 0.000 2.848 220 G HA2 0.251 4.205 3.960 -0.009 0.000 0.208 220 G HA3 0.251 4.205 3.960 -0.009 0.000 0.208 220 G C 0.153 175.074 174.900 0.034 0.000 1.152 220 G CA 0.199 45.302 45.100 0.005 0.000 0.789 220 G HN 0.493 nan 8.290 nan 0.000 0.531 221 T N 0.087 114.691 114.554 0.082 0.000 2.797 221 T HA 0.373 4.717 4.350 -0.009 0.000 0.279 221 T C 1.331 176.116 174.700 0.143 0.000 0.991 221 T CA -0.399 61.780 62.100 0.131 0.000 0.979 221 T CB 1.957 70.939 68.868 0.191 0.000 0.943 221 T HN -0.013 nan 8.240 nan 0.000 0.444 222 T N 3.175 117.815 114.554 0.143 0.000 2.701 222 T HA 0.051 4.395 4.350 -0.009 0.000 0.263 222 T C 1.347 176.089 174.700 0.072 0.000 1.040 222 T CA 1.111 63.272 62.100 0.101 0.000 1.147 222 T CB -0.266 68.648 68.868 0.077 0.000 0.865 222 T HN 0.717 nan 8.240 nan 0.000 0.426 223 I N -1.150 119.468 120.570 0.079 0.000 4.216 223 I HA 0.560 4.724 4.170 -0.009 0.000 0.234 223 I C -0.527 175.566 176.117 -0.039 0.000 1.279 223 I CA -1.066 60.205 61.300 -0.049 0.000 1.321 223 I CB 1.068 38.981 38.000 -0.144 0.000 1.449 223 I HN -0.235 nan 8.210 nan 0.000 0.506 224 T N 0.126 114.588 114.554 -0.154 0.000 2.856 224 T HA 0.597 4.942 4.350 -0.009 0.000 0.283 224 T C -1.587 172.930 174.700 -0.305 0.000 1.008 224 T CA -0.112 61.977 62.100 -0.018 0.000 0.997 224 T CB 1.057 70.100 68.868 0.291 0.000 0.992 224 T HN 0.373 nan 8.240 nan 0.000 0.454 225 Y N 2.015 122.404 120.300 0.149 0.000 2.346 225 Y HA 0.633 5.178 4.550 -0.008 0.000 0.332 225 Y C -0.349 175.614 175.900 0.106 0.000 0.985 225 Y CA -0.960 57.215 58.100 0.125 0.000 1.112 225 Y CB 1.185 39.710 38.460 0.108 0.000 1.170 225 Y HN 0.346 nan 8.280 nan 0.000 0.447 226 L N 3.073 124.416 121.223 0.200 0.000 2.354 226 L HA 0.502 4.836 4.340 -0.009 0.000 0.264 226 L C -0.468 176.472 176.870 0.117 0.000 1.008 226 L CA -1.422 53.501 54.840 0.138 0.000 0.819 226 L CB 2.336 44.449 42.059 0.090 0.000 1.339 226 L HN 0.608 nan 8.230 nan 0.000 0.420 227 Q N 1.228 121.082 119.800 0.090 0.000 2.395 227 Q HA 0.046 4.381 4.340 -0.009 0.000 0.271 227 Q C 0.375 176.409 176.000 0.056 0.000 1.026 227 Q CA -0.498 55.350 55.803 0.074 0.000 0.900 227 Q CB 0.899 29.671 28.738 0.057 0.000 1.266 227 Q HN 0.474 nan 8.270 nan 0.000 0.430 228 Q N 2.243 122.078 119.800 0.058 0.000 2.062 228 Q HA -0.343 3.991 4.340 -0.009 0.000 0.216 228 Q C 1.634 177.648 176.000 0.023 0.000 1.052 228 Q CA 2.804 58.635 55.803 0.047 0.000 0.910 228 Q CB -0.636 28.128 28.738 0.044 0.000 1.043 228 Q HN 1.075 nan 8.270 nan 0.000 0.425 229 D N -0.771 119.639 120.400 0.017 0.000 2.149 229 D HA -0.121 4.514 4.640 -0.009 0.000 0.198 229 D C 1.972 178.266 176.300 -0.012 0.000 0.990 229 D CA 1.702 55.703 54.000 0.002 0.000 0.839 229 D CB -0.573 40.229 40.800 0.002 0.000 0.948 229 D HN 0.235 nan 8.370 nan 0.000 0.460 230 V N 1.675 121.585 119.914 -0.007 0.000 2.346 230 V HA -0.103 4.011 4.120 -0.009 0.000 0.244 230 V C 3.029 179.100 176.094 -0.037 0.000 1.037 230 V CA 1.593 63.879 62.300 -0.024 0.000 1.029 230 V CB -0.931 30.885 31.823 -0.012 0.000 0.663 230 V HN 0.361 nan 8.190 nan 0.000 0.454 231 A N 0.895 123.703 122.820 -0.020 0.000 1.917 231 A HA -0.341 3.973 4.320 -0.009 0.000 0.219 231 A C 2.270 179.803 177.584 -0.086 0.000 1.182 231 A CA 2.388 54.398 52.037 -0.045 0.000 0.633 231 A CB -0.654 18.343 19.000 -0.005 0.000 0.819 231 A HN 0.782 nan 8.150 nan 0.000 0.448 232 Q N -0.612 119.154 119.800 -0.057 0.000 2.061 232 Q HA -0.266 4.068 4.340 -0.009 0.000 0.204 232 Q C 1.161 177.119 176.000 -0.070 0.000 0.984 232 Q CA 1.856 57.621 55.803 -0.063 0.000 0.846 232 Q CB -0.643 28.079 28.738 -0.027 0.000 0.902 232 Q HN 0.495 nan 8.270 nan 0.000 0.421 233 D N 0.991 121.354 120.400 -0.062 0.000 2.144 233 D HA -0.067 4.568 4.640 -0.009 0.000 0.199 233 D C 2.019 178.275 176.300 -0.074 0.000 0.984 233 D CA 1.108 55.068 54.000 -0.067 0.000 0.834 233 D CB -0.111 40.646 40.800 -0.071 0.000 0.955 233 D HN 0.390 nan 8.370 nan 0.000 0.465 234 I N 0.436 120.960 120.570 -0.077 0.000 2.286 234 I HA -0.172 3.992 4.170 -0.009 0.000 0.245 234 I C 2.296 178.443 176.117 0.050 0.000 1.104 234 I CA 0.619 61.897 61.300 -0.037 0.000 1.397 234 I CB -0.126 37.821 38.000 -0.089 0.000 1.072 234 I HN -0.057 nan 8.210 nan 0.000 0.417 235 I N 0.804 121.324 120.570 -0.083 0.000 2.286 235 I HA -0.302 3.863 4.170 -0.009 0.000 0.248 235 I C 2.038 178.136 176.117 -0.032 0.000 1.115 235 I CA 1.331 62.545 61.300 -0.144 0.000 1.392 235 I CB -0.498 37.279 38.000 -0.373 0.000 1.065 235 I HN 0.251 nan 8.210 nan 0.000 0.418 236 D N 1.162 121.537 120.400 -0.041 0.000 2.117 236 D HA -0.117 4.517 4.640 -0.009 0.000 0.198 236 D C 2.304 178.587 176.300 -0.030 0.000 0.982 236 D CA 1.533 55.515 54.000 -0.029 0.000 0.828 236 D CB -0.166 40.610 40.800 -0.041 0.000 0.967 236 D HN 0.329 nan 8.370 nan 0.000 0.464 237 A N 0.094 122.880 122.820 -0.056 0.000 1.978 237 A HA -0.163 4.152 4.320 -0.009 0.000 0.220 237 A C 1.842 179.298 177.584 -0.214 0.000 1.170 237 A CA 1.037 52.982 52.037 -0.153 0.000 0.636 237 A CB -0.816 18.047 19.000 -0.228 0.000 0.810 237 A HN 0.173 nan 8.150 nan 0.000 0.448 238 F N -1.161 118.734 119.950 -0.093 0.000 2.743 238 F HA 0.119 4.641 4.527 -0.009 0.000 0.297 238 F C 1.114 176.889 175.800 -0.041 0.000 1.131 238 F CA 0.954 58.916 58.000 -0.063 0.000 1.426 238 F CB -0.024 38.934 39.000 -0.070 0.000 1.116 238 F HN 0.304 nan 8.300 nan 0.000 0.583 239 Q N -0.710 119.147 119.800 0.095 0.000 2.494 239 Q HA -0.215 4.119 4.340 -0.009 0.000 0.266 239 Q C 0.258 176.302 176.000 0.074 0.000 1.053 239 Q CA 0.174 56.011 55.803 0.056 0.000 1.029 239 Q CB -1.893 26.867 28.738 0.038 0.000 1.423 239 Q HN 0.372 nan 8.270 nan 0.000 0.516 240 A N 0.847 123.717 122.820 0.084 0.000 2.407 240 A HA 0.422 4.737 4.320 -0.009 0.000 0.248 240 A C 0.403 178.037 177.584 0.083 0.000 1.082 240 A CA -0.043 52.038 52.037 0.074 0.000 0.785 240 A CB 0.539 19.555 19.000 0.027 0.000 1.020 240 A HN 0.194 nan 8.150 nan 0.000 0.489 241 E N 0.670 120.932 120.200 0.102 0.000 2.256 241 E HA 0.416 4.760 4.350 -0.009 0.000 0.267 241 E C -0.995 175.650 176.600 0.075 0.000 0.892 241 E CA -0.982 55.473 56.400 0.093 0.000 0.775 241 E CB 1.923 31.641 29.700 0.030 0.000 1.207 241 E HN 0.500 nan 8.360 nan 0.000 0.420 242 L N 1.740 122.989 121.223 0.043 0.000 2.436 242 L HA 0.275 4.610 4.340 -0.009 0.000 0.265 242 L C -0.614 176.077 176.870 -0.297 0.000 1.168 242 L CA 0.387 55.096 54.840 -0.219 0.000 0.815 242 L CB 0.238 42.206 42.059 -0.150 0.000 1.109 242 L HN 0.261 nan 8.230 nan 0.000 0.462 243 K N 2.419 122.527 120.400 -0.487 0.000 2.525 243 K HA 0.322 4.637 4.320 -0.009 0.000 0.254 243 K C -0.953 175.573 176.600 -0.123 0.000 0.934 243 K CA -0.491 55.571 56.287 -0.375 0.000 0.802 243 K CB 1.756 33.842 32.500 -0.691 0.000 1.295 243 K HN 0.769 nan 8.250 nan 0.000 0.433 244 S N 0.905 116.623 115.700 0.030 0.000 2.572 244 S HA 0.104 4.568 4.470 -0.009 0.000 0.279 244 S C 0.144 174.876 174.600 0.221 0.000 1.341 244 S CA -0.391 57.872 58.200 0.104 0.000 1.043 244 S CB 0.939 64.177 63.200 0.064 0.000 0.887 244 S HN 0.535 nan 8.310 nan 0.000 0.516 245 D N 1.020 121.526 120.400 0.176 0.000 2.294 245 D HA 0.256 4.890 4.640 -0.009 0.000 0.250 245 D C 1.056 177.378 176.300 0.035 0.000 1.058 245 D CA -0.426 53.628 54.000 0.090 0.000 0.950 245 D CB 1.305 42.153 40.800 0.080 0.000 1.158 245 D HN 0.756 nan 8.370 nan 0.000 0.453 246 G N 1.077 109.849 108.800 -0.046 0.000 3.302 246 G HA2 -0.071 3.884 3.960 -0.009 0.000 0.220 246 G HA3 -0.071 3.884 3.960 -0.009 0.000 0.220 246 G C 0.805 175.697 174.900 -0.013 0.000 1.297 246 G CA 0.313 45.392 45.100 -0.035 0.000 1.213 246 G HN 0.559 nan 8.290 nan 0.000 0.508 247 Q N -2.251 117.578 119.800 0.048 0.000 2.093 247 Q HA 0.198 4.532 4.340 -0.009 0.000 0.188 247 Q C 1.042 177.165 176.000 0.206 0.000 0.697 247 Q CA 0.488 56.369 55.803 0.129 0.000 0.827 247 Q CB 0.622 29.437 28.738 0.128 0.000 1.250 247 Q HN 0.659 nan 8.270 nan 0.000 0.413 248 G N 0.799 109.738 108.800 0.230 0.000 2.237 248 G HA2 -0.156 3.799 3.960 -0.009 0.000 0.153 248 G HA3 -0.156 3.799 3.960 -0.009 0.000 0.153 248 G C -0.104 174.873 174.900 0.129 0.000 1.039 248 G CA 0.119 45.304 45.100 0.142 0.000 0.719 248 G HN 0.436 nan 8.290 nan 0.000 0.491 249 H N 0.190 119.271 119.070 0.018 0.000 2.654 249 H HA 0.156 4.706 4.556 -0.010 0.000 0.264 249 H C 1.500 176.848 175.328 0.033 0.000 0.954 249 H CA 1.168 57.231 56.048 0.024 0.000 1.199 249 H CB 0.946 30.719 29.762 0.018 0.000 1.446 249 H HN 1.258 nan 8.280 nan 0.000 0.516 250 T N 0.312 114.971 114.554 0.177 0.000 0.541 250 T HA -0.201 4.143 4.350 -0.009 0.000 0.774 250 T C -0.506 174.265 174.700 0.119 0.000 0.992 250 T CA 0.620 62.777 62.100 0.096 0.000 4.077 250 T CB -1.530 67.307 68.868 -0.051 0.000 2.303 250 T HN 0.406 nan 8.240 nan 0.000 0.398 251 F N 0.499 120.290 119.950 -0.265 0.000 2.754 251 F HA 0.870 5.391 4.527 -0.009 0.000 0.320 251 F C -1.698 173.837 175.800 -0.442 0.000 1.156 251 F CA -2.461 55.364 58.000 -0.292 0.000 0.950 251 F CB 0.702 39.631 39.000 -0.117 0.000 1.388 251 F HN 0.703 nan 8.300 nan 0.000 0.485 252 Y N 0.909 121.116 120.300 -0.155 0.000 2.364 252 Y HA 0.694 5.238 4.550 -0.010 0.000 0.340 252 Y C -0.430 175.348 175.900 -0.204 0.000 0.975 252 Y CA -1.273 56.677 58.100 -0.251 0.000 1.089 252 Y CB 2.034 40.439 38.460 -0.091 0.000 1.192 252 Y HN 0.555 nan 8.280 nan 0.000 0.454 253 V N 2.230 122.091 119.914 -0.088 0.000 2.630 253 V HA 0.799 4.914 4.120 -0.009 0.000 0.305 253 V C -0.068 176.077 176.094 0.085 0.000 1.046 253 V CA -0.474 61.838 62.300 0.021 0.000 0.934 253 V CB 1.876 33.696 31.823 -0.005 0.000 1.003 253 V HN 0.879 nan 8.190 nan 0.000 0.451 254 T N 0.805 115.431 114.554 0.119 0.000 2.749 254 T HA 0.244 4.588 4.350 -0.009 0.000 0.310 254 T C -1.785 172.997 174.700 0.137 0.000 1.496 254 T CA -0.665 61.510 62.100 0.125 0.000 1.006 254 T CB 1.773 70.719 68.868 0.129 0.000 1.457 254 T HN 0.699 nan 8.240 nan 0.000 0.497 255 D N 1.705 122.187 120.400 0.137 0.000 2.425 255 D HA 0.184 4.818 4.640 -0.009 0.000 0.247 255 D C 0.354 176.738 176.300 0.141 0.000 1.147 255 D CA 0.171 54.242 54.000 0.118 0.000 0.879 255 D CB 0.454 41.312 40.800 0.097 0.000 1.179 255 D HN 0.569 nan 8.370 nan 0.000 0.456 256 c N 3.155 121.824 118.600 0.115 0.000 2.634 256 c HA 0.029 4.594 4.570 -0.009 0.000 0.418 256 c C 0.704 174.869 174.090 0.125 0.000 1.373 256 c CA -0.674 55.725 56.329 0.117 0.000 1.756 256 c CB -0.247 42.318 42.510 0.093 0.000 2.589 256 c HN 0.348 nan 8.230 nan 0.000 0.602 257 Q N 1.895 121.786 119.800 0.151 0.000 2.290 257 Q HA 0.317 4.651 4.340 -0.009 0.000 0.259 257 Q C 0.896 176.968 176.000 0.119 0.000 0.941 257 Q CA 0.123 56.020 55.803 0.156 0.000 0.912 257 Q CB 1.585 30.467 28.738 0.241 0.000 1.244 257 Q HN 0.950 nan 8.270 nan 0.000 0.441 258 T N -2.603 112.007 114.554 0.094 0.000 2.975 258 T HA 0.202 4.546 4.350 -0.009 0.000 0.257 258 T C 0.704 175.448 174.700 0.073 0.000 1.003 258 T CA 0.199 62.345 62.100 0.076 0.000 0.932 258 T CB 0.351 69.254 68.868 0.058 0.000 1.087 258 T HN 0.481 nan 8.240 nan 0.000 0.512 259 S N -0.477 115.269 115.700 0.077 0.000 2.705 259 S HA 0.785 5.249 4.470 -0.009 0.000 0.280 259 S C 0.129 174.772 174.600 0.071 0.000 1.174 259 S CA -0.361 57.880 58.200 0.068 0.000 0.823 259 S CB 1.261 64.489 63.200 0.047 0.000 1.162 259 S HN 1.545 nan 8.310 nan 0.000 0.487 260 G N -0.123 108.710 108.800 0.056 0.000 2.746 260 G HA2 0.375 4.329 3.960 -0.009 0.000 0.685 260 G HA3 0.375 4.329 3.960 -0.009 0.000 0.685 260 G C -0.273 174.674 174.900 0.079 0.000 1.350 260 G CA 0.168 45.292 45.100 0.041 0.000 0.837 260 G HN 2.379 nan 8.290 nan 0.000 0.564 261 T N -3.731 110.860 114.554 0.062 0.000 2.816 261 T HA 0.738 5.082 4.350 -0.009 0.000 0.299 261 T C -0.940 173.813 174.700 0.089 0.000 1.230 261 T CA -0.162 62.011 62.100 0.121 0.000 1.007 261 T CB 2.141 71.079 68.868 0.117 0.000 1.289 261 T HN 1.725 nan 8.240 nan 0.000 0.508 262 V N 2.268 122.293 119.914 0.185 0.000 2.349 262 V HA 0.408 4.523 4.120 -0.009 0.000 0.284 262 V C -0.893 175.260 176.094 0.097 0.000 1.014 262 V CA -0.824 61.513 62.300 0.061 0.000 0.826 262 V CB 1.200 33.094 31.823 0.119 0.000 1.009 262 V HN 0.916 nan 8.190 nan 0.000 0.431 263 D N 4.274 124.630 120.400 -0.074 0.000 2.210 263 D HA 0.480 5.114 4.640 -0.009 0.000 0.249 263 D C -0.764 175.413 176.300 -0.206 0.000 1.062 263 D CA 0.056 54.069 54.000 0.022 0.000 0.891 263 D CB 1.903 42.698 40.800 -0.008 0.000 1.186 263 D HN 0.257 nan 8.370 nan 0.000 0.432 264 F N 0.976 120.942 119.950 0.026 0.000 2.449 264 F HA 0.284 4.806 4.527 -0.009 0.000 0.342 264 F C 0.465 175.988 175.800 -0.462 0.000 1.127 264 F CA -0.878 56.998 58.000 -0.208 0.000 0.975 264 F CB 0.967 39.952 39.000 -0.024 0.000 1.146 264 F HN 0.000 nan 8.300 nan 0.000 0.444 265 N N 3.508 121.946 118.700 -0.437 0.000 2.425 265 N HA 0.568 5.302 4.740 -0.009 0.000 0.268 265 N C -1.168 174.034 175.510 -0.513 0.000 0.991 265 N CA -0.425 52.418 53.050 -0.345 0.000 0.931 265 N CB 1.255 39.639 38.487 -0.171 0.000 1.130 265 N HN 0.249 nan 8.380 nan 0.000 0.493 266 F N -0.117 119.886 119.950 0.087 0.000 2.611 266 F HA 0.405 4.926 4.527 -0.009 0.000 0.374 266 F C 0.907 176.728 175.800 0.035 0.000 1.110 266 F CA -1.021 57.014 58.000 0.058 0.000 1.090 266 F CB 0.513 39.549 39.000 0.060 0.000 1.388 266 F HN 0.251 nan 8.300 nan 0.000 0.501 267 D N 0.220 120.765 120.400 0.242 0.000 2.346 267 D HA 0.041 4.675 4.640 -0.009 0.000 0.236 267 D C 0.097 176.459 176.300 0.104 0.000 1.259 267 D CA 0.675 54.751 54.000 0.126 0.000 0.898 267 D CB 0.049 40.906 40.800 0.094 0.000 1.178 267 D HN 0.426 nan 8.370 nan 0.000 0.457 268 N N 1.885 120.624 118.700 0.065 0.000 2.710 268 N HA -0.260 4.475 4.740 -0.009 0.000 0.249 268 N C -0.567 174.977 175.510 0.056 0.000 1.059 268 N CA 0.768 53.847 53.050 0.049 0.000 0.720 268 N CB -1.041 37.469 38.487 0.037 0.000 0.983 268 N HN 0.480 nan 8.380 nan 0.000 0.544 269 N N -3.468 115.269 118.700 0.062 0.000 2.815 269 N HA -0.223 4.511 4.740 -0.009 0.000 0.247 269 N C 0.272 175.837 175.510 0.092 0.000 1.030 269 N CA 1.312 54.399 53.050 0.062 0.000 0.881 269 N CB -1.436 37.077 38.487 0.043 0.000 1.134 269 N HN 0.726 nan 8.380 nan 0.000 0.582 270 A N 0.873 123.773 122.820 0.133 0.000 2.546 270 A HA 0.331 4.645 4.320 -0.009 0.000 0.243 270 A C 0.643 178.391 177.584 0.274 0.000 1.063 270 A CA 0.651 52.801 52.037 0.189 0.000 0.757 270 A CB 0.395 19.524 19.000 0.214 0.000 0.991 270 A HN 0.302 nan 8.150 nan 0.000 0.503 271 K N 2.209 122.760 120.400 0.252 0.000 2.523 271 K HA 0.591 4.906 4.320 -0.009 0.000 0.257 271 K C -1.846 174.922 176.600 0.280 0.000 0.932 271 K CA -0.670 55.766 56.287 0.249 0.000 0.812 271 K CB 1.238 33.816 32.500 0.129 0.000 1.326 271 K HN 0.539 nan 8.250 nan 0.000 0.433 272 I N 2.321 123.115 120.570 0.373 0.000 2.499 272 I HA 0.194 4.358 4.170 -0.009 0.000 0.288 272 I C -0.573 175.749 176.117 0.342 0.000 1.048 272 I CA -0.528 60.961 61.300 0.316 0.000 1.062 272 I CB 1.670 39.878 38.000 0.345 0.000 1.238 272 I HN 0.568 nan 8.210 nan 0.000 0.426 273 S N 5.912 121.738 115.700 0.210 0.000 2.433 273 S HA 0.640 5.105 4.470 -0.009 0.000 0.310 273 S C -0.643 174.083 174.600 0.210 0.000 1.097 273 S CA -0.382 57.951 58.200 0.222 0.000 1.103 273 S CB 0.738 64.017 63.200 0.133 0.000 0.992 273 S HN 0.310 nan 8.310 nan 0.000 0.469 274 V N 7.945 128.064 119.914 0.341 0.000 2.398 274 V HA 0.428 4.543 4.120 -0.009 0.000 0.286 274 V C -2.249 174.033 176.094 0.313 0.000 1.026 274 V CA -2.151 60.339 62.300 0.316 0.000 0.868 274 V CB 1.455 33.591 31.823 0.522 0.000 0.982 274 V HN 0.712 nan 8.190 nan 0.000 0.443 275 P HA 0.076 nan 4.420 nan 0.000 0.264 275 P C 0.599 178.072 177.300 0.289 0.000 1.193 275 P CA 0.157 63.382 63.100 0.208 0.000 0.763 275 P CB 0.835 32.628 31.700 0.156 0.000 0.810 276 A N 3.514 126.510 122.820 0.293 0.000 2.024 276 A HA -0.198 4.116 4.320 -0.009 0.000 0.220 276 A C 2.058 179.859 177.584 0.361 0.000 1.164 276 A CA 2.170 54.453 52.037 0.409 0.000 0.643 276 A CB -1.516 17.675 19.000 0.320 0.000 0.806 276 A HN 0.596 nan 8.150 nan 0.000 0.451 277 S N -0.269 115.566 115.700 0.226 0.000 2.442 277 S HA -0.126 4.339 4.470 -0.009 0.000 0.236 277 S C 1.360 176.023 174.600 0.104 0.000 1.007 277 S CA 1.147 59.440 58.200 0.154 0.000 0.965 277 S CB -0.277 62.986 63.200 0.106 0.000 0.773 277 S HN 0.593 nan 8.310 nan 0.000 0.504 278 E N 0.129 120.386 120.200 0.095 0.000 2.418 278 E HA 0.094 4.439 4.350 -0.009 0.000 0.197 278 E C 0.166 176.604 176.600 -0.269 0.000 1.026 278 E CA 0.478 56.829 56.400 -0.081 0.000 0.862 278 E CB -0.122 29.507 29.700 -0.118 0.000 0.799 278 E HN 0.690 nan 8.360 nan 0.000 0.518 279 F N 0.285 120.268 119.950 0.056 0.000 2.661 279 F HA 0.072 4.593 4.527 -0.010 0.000 0.306 279 F C 0.471 176.193 175.800 -0.130 0.000 1.094 279 F CA 0.047 58.012 58.000 -0.058 0.000 1.254 279 F CB 0.867 39.791 39.000 -0.128 0.000 1.040 279 F HN -0.247 nan 8.300 nan 0.000 0.562 280 T N -1.225 113.376 114.554 0.079 0.000 2.937 280 T HA 0.835 5.179 4.350 -0.009 0.000 0.297 280 T C -0.610 174.121 174.700 0.052 0.000 0.991 280 T CA -0.746 61.391 62.100 0.063 0.000 0.990 280 T CB 1.593 70.527 68.868 0.109 0.000 0.991 280 T HN 0.058 nan 8.240 nan 0.000 0.440 281 A N 4.817 127.663 122.820 0.043 0.000 2.337 281 A HA 0.971 5.285 4.320 -0.009 0.000 0.331 281 A C -2.645 174.966 177.584 0.045 0.000 1.137 281 A CA -2.261 49.794 52.037 0.031 0.000 0.807 281 A CB 0.875 19.880 19.000 0.009 0.000 1.250 281 A HN 0.715 nan 8.150 nan 0.000 0.468 282 P HA 0.407 nan 4.420 nan 0.000 0.272 282 P C -0.878 176.435 177.300 0.022 0.000 1.223 282 P CA 0.143 63.270 63.100 0.046 0.000 0.784 282 P CB 0.874 32.596 31.700 0.038 0.000 0.923 283 L N 0.700 121.944 121.223 0.036 0.000 2.277 283 L HA 0.597 4.932 4.340 -0.009 0.000 0.254 283 L C 0.304 177.152 176.870 -0.036 0.000 1.044 283 L CA -0.586 54.223 54.840 -0.052 0.000 0.842 283 L CB 2.157 44.126 42.059 -0.150 0.000 1.422 283 L HN 0.418 nan 8.230 nan 0.000 0.422 284 S N -1.759 113.854 115.700 -0.144 0.000 2.656 284 S HA 0.617 5.081 4.470 -0.009 0.000 0.273 284 S C -1.448 173.042 174.600 -0.182 0.000 1.168 284 S CA -0.639 57.517 58.200 -0.073 0.000 0.817 284 S CB 1.550 64.764 63.200 0.024 0.000 1.146 284 S HN 0.296 nan 8.310 nan 0.000 0.475 285 Y N 0.454 120.779 120.300 0.043 0.000 2.436 285 Y HA 0.612 5.156 4.550 -0.009 0.000 0.336 285 Y C 1.701 177.597 175.900 -0.007 0.000 1.318 285 Y CA -0.249 57.866 58.100 0.026 0.000 1.493 285 Y CB 0.091 38.597 38.460 0.076 0.000 1.547 285 Y HN 0.786 nan 8.280 nan 0.000 0.549 286 A N 0.440 123.374 122.820 0.189 0.000 1.902 286 A HA -0.208 4.107 4.320 -0.009 0.000 0.217 286 A C 1.394 179.024 177.584 0.076 0.000 1.181 286 A CA 1.728 53.815 52.037 0.083 0.000 0.623 286 A CB -1.376 17.662 19.000 0.063 0.000 0.818 286 A HN 0.878 nan 8.150 nan 0.000 0.443 287 N N -0.339 118.419 118.700 0.096 0.000 2.471 287 N HA 0.258 4.992 4.740 -0.009 0.000 0.205 287 N C 0.698 176.253 175.510 0.076 0.000 1.251 287 N CA 0.322 53.405 53.050 0.055 0.000 0.843 287 N CB -0.304 38.191 38.487 0.013 0.000 1.044 287 N HN 0.497 nan 8.380 nan 0.000 0.461 288 G N 0.898 109.762 108.800 0.107 0.000 2.247 288 G HA2 -0.287 3.667 3.960 -0.009 0.000 0.260 288 G HA3 -0.287 3.667 3.960 -0.009 0.000 0.260 288 G C -0.627 174.354 174.900 0.135 0.000 0.852 288 G CA 0.114 45.275 45.100 0.102 0.000 1.281 288 G HN 0.584 nan 8.290 nan 0.000 0.378 289 Q N 1.229 121.183 119.800 0.256 0.000 2.289 289 Q HA 0.560 4.894 4.340 -0.009 0.000 0.270 289 Q C -2.537 173.676 176.000 0.354 0.000 1.038 289 Q CA -1.938 54.027 55.803 0.270 0.000 0.812 289 Q CB 2.476 31.341 28.738 0.212 0.000 1.300 289 Q HN 0.191 nan 8.270 nan 0.000 0.427 290 P HA -0.155 nan 4.420 nan 0.000 0.255 290 P C -1.419 176.034 177.300 0.255 0.000 1.151 290 P CA 0.679 63.889 63.100 0.184 0.000 0.767 290 P CB -0.090 31.683 31.700 0.122 0.000 0.736 291 Y N 6.782 127.090 120.300 0.013 0.000 2.304 291 Y HA 0.187 4.731 4.550 -0.009 0.000 0.328 291 Y C -1.095 174.810 175.900 0.008 0.000 1.123 291 Y CA -1.828 56.221 58.100 -0.085 0.000 1.218 291 Y CB 0.759 39.060 38.460 -0.265 0.000 1.207 291 Y HN 0.478 nan 8.280 nan 0.000 0.495 292 P HA -0.138 nan 4.420 nan 0.000 0.216 292 P C -0.572 176.643 177.300 -0.142 0.000 1.150 292 P CA 1.683 64.624 63.100 -0.266 0.000 0.843 292 P CB 0.254 31.743 31.700 -0.351 0.000 0.787 293 K N -1.841 118.482 120.400 -0.127 0.000 2.258 293 K HA 0.477 4.792 4.320 -0.009 0.000 0.236 293 K C -0.636 176.153 176.600 0.317 0.000 1.008 293 K CA -0.839 55.546 56.287 0.163 0.000 0.869 293 K CB 1.618 34.249 32.500 0.219 0.000 1.171 293 K HN -0.086 nan 8.250 nan 0.000 0.447 294 c N 0.287 119.014 118.600 0.212 0.000 2.668 294 c HA 0.350 4.915 4.570 -0.009 0.000 0.355 294 c C -0.363 173.824 174.090 0.161 0.000 1.277 294 c CA -0.604 55.826 56.329 0.167 0.000 1.787 294 c CB 1.663 44.247 42.510 0.122 0.000 2.233 294 c HN 0.722 nan 8.230 nan 0.000 0.495 295 Q N 0.946 120.828 119.800 0.136 0.000 2.241 295 Q HA 0.540 4.874 4.340 -0.009 0.000 0.254 295 Q C -1.190 174.874 176.000 0.108 0.000 0.917 295 Q CA -0.529 55.378 55.803 0.173 0.000 0.919 295 Q CB 1.188 30.036 28.738 0.183 0.000 1.237 295 Q HN 0.660 nan 8.270 nan 0.000 0.434 296 L N 5.185 126.469 121.223 0.103 0.000 2.313 296 L HA 0.209 4.543 4.340 -0.009 0.000 0.282 296 L C -0.776 176.126 176.870 0.053 0.000 1.092 296 L CA 0.346 55.182 54.840 -0.007 0.000 0.831 296 L CB 0.541 42.545 42.059 -0.091 0.000 1.159 296 L HN 0.713 nan 8.230 nan 0.000 0.442 297 L N 7.043 128.293 121.223 0.045 0.000 2.480 297 L HA 0.294 4.628 4.340 -0.009 0.000 0.243 297 L C -0.716 176.206 176.870 0.087 0.000 1.315 297 L CA -0.086 54.774 54.840 0.033 0.000 1.231 297 L CB -0.340 41.687 42.059 -0.055 0.000 1.444 297 L HN 0.500 nan 8.230 nan 0.000 0.409 298 L N 0.515 121.758 121.223 0.033 0.000 2.493 298 L HA 0.840 5.174 4.340 -0.009 0.000 0.265 298 L C -0.277 176.574 176.870 -0.032 0.000 0.954 298 L CA -0.050 54.779 54.840 -0.017 0.000 0.844 298 L CB 2.000 44.036 42.059 -0.038 0.000 1.302 298 L HN 0.120 nan 8.230 nan 0.000 0.405 299 G N 4.279 112.974 108.800 -0.174 0.000 2.568 299 G HA2 0.668 4.623 3.960 -0.009 0.000 0.313 299 G HA3 0.668 4.623 3.960 -0.009 0.000 0.313 299 G C -1.211 173.838 174.900 0.248 0.000 1.227 299 G CA -0.718 44.442 45.100 0.099 0.000 0.979 299 G HN 0.596 nan 8.290 nan 0.000 0.486 300 I N 1.271 122.035 120.570 0.324 0.000 2.339 300 I HA 0.511 4.675 4.170 -0.009 0.000 0.290 300 I C 0.008 176.271 176.117 0.242 0.000 0.994 300 I CA -0.263 61.184 61.300 0.245 0.000 1.191 300 I CB 1.584 39.710 38.000 0.209 0.000 1.343 300 I HN 0.423 nan 8.210 nan 0.000 0.458 301 S N 3.522 119.348 115.700 0.210 0.000 2.556 301 S HA 0.152 4.616 4.470 -0.009 0.000 0.280 301 S C -0.137 174.536 174.600 0.121 0.000 1.141 301 S CA -0.784 57.505 58.200 0.149 0.000 0.883 301 S CB 1.255 64.533 63.200 0.130 0.000 1.103 301 S HN 0.754 nan 8.310 nan 0.000 0.453 302 D N 2.894 123.344 120.400 0.083 0.000 2.378 302 D HA 0.141 4.775 4.640 -0.009 0.000 0.227 302 D C 1.597 177.941 176.300 0.072 0.000 1.012 302 D CA 0.848 54.890 54.000 0.071 0.000 0.905 302 D CB -0.105 40.727 40.800 0.053 0.000 0.895 302 D HN 0.521 nan 8.370 nan 0.000 0.532 303 A N 0.791 123.656 122.820 0.075 0.000 2.067 303 A HA -0.165 4.149 4.320 -0.009 0.000 0.219 303 A C 0.679 178.321 177.584 0.096 0.000 1.158 303 A CA 0.384 52.464 52.037 0.072 0.000 0.661 303 A CB -0.573 18.455 19.000 0.046 0.000 0.801 303 A HN 0.233 nan 8.150 nan 0.000 0.452 304 N N -0.563 118.209 118.700 0.121 0.000 2.607 304 N HA -0.149 4.586 4.740 -0.009 0.000 0.285 304 N C -0.909 174.680 175.510 0.130 0.000 1.151 304 N CA 1.226 54.352 53.050 0.126 0.000 0.749 304 N CB -1.013 37.531 38.487 0.095 0.000 0.923 304 N HN 0.606 nan 8.380 nan 0.000 0.552 305 I N 1.459 122.137 120.570 0.180 0.000 2.406 305 I HA 0.308 4.472 4.170 -0.009 0.000 0.290 305 I C 0.451 176.665 176.117 0.161 0.000 0.999 305 I CA -0.665 60.739 61.300 0.173 0.000 1.124 305 I CB 1.588 39.721 38.000 0.222 0.000 1.289 305 I HN 0.014 nan 8.210 nan 0.000 0.441 306 L N 6.142 127.406 121.223 0.068 0.000 2.259 306 L HA 0.474 4.809 4.340 -0.009 0.000 0.288 306 L C 0.866 177.805 176.870 0.115 0.000 1.051 306 L CA -0.235 54.600 54.840 -0.008 0.000 0.824 306 L CB 0.884 42.694 42.059 -0.415 0.000 1.206 306 L HN 0.763 nan 8.230 nan 0.000 0.429 307 G N 1.361 110.256 108.800 0.159 0.000 2.531 307 G HA2 0.067 4.021 3.960 -0.009 0.000 0.253 307 G HA3 0.067 4.021 3.960 -0.009 0.000 0.253 307 G C 0.430 175.408 174.900 0.130 0.000 1.439 307 G CA -0.217 44.974 45.100 0.152 0.000 1.056 307 G HN 0.549 nan 8.290 nan 0.000 0.555 308 D N 0.019 120.473 120.400 0.091 0.000 2.149 308 D HA -0.162 4.472 4.640 -0.009 0.000 0.198 308 D C 2.196 178.489 176.300 -0.011 0.000 0.990 308 D CA 1.472 55.505 54.000 0.055 0.000 0.839 308 D CB -0.367 40.527 40.800 0.157 0.000 0.948 308 D HN 0.678 nan 8.370 nan 0.000 0.460 309 N N -0.733 117.929 118.700 -0.063 0.000 2.609 309 N HA -0.130 4.604 4.740 -0.009 0.000 0.190 309 N C 1.466 176.852 175.510 -0.206 0.000 1.157 309 N CA 0.225 53.152 53.050 -0.205 0.000 0.918 309 N CB -0.130 38.113 38.487 -0.407 0.000 0.978 309 N HN 0.177 nan 8.380 nan 0.000 0.448 310 F N 0.921 120.754 119.950 -0.196 0.000 2.480 310 F HA 0.345 4.866 4.527 -0.009 0.000 0.280 310 F C 1.719 177.434 175.800 -0.141 0.000 1.002 310 F CA -0.204 57.685 58.000 -0.184 0.000 1.325 310 F CB -0.132 38.718 39.000 -0.249 0.000 1.134 310 F HN -0.145 nan 8.300 nan 0.000 0.646 311 L N 0.807 121.939 121.223 -0.152 0.000 2.129 311 L HA -0.210 4.124 4.340 -0.009 0.000 0.212 311 L C 2.484 179.177 176.870 -0.295 0.000 1.087 311 L CA 1.374 56.078 54.840 -0.226 0.000 0.757 311 L CB -0.748 41.291 42.059 -0.033 0.000 0.896 311 L HN 0.142 nan 8.230 nan 0.000 0.434 312 R N -0.530 119.831 120.500 -0.232 0.000 2.152 312 R HA -0.101 4.233 4.340 -0.009 0.000 0.232 312 R C 2.149 178.413 176.300 -0.059 0.000 1.117 312 R CA 1.373 57.381 56.100 -0.153 0.000 0.981 312 R CB -0.203 30.041 30.300 -0.094 0.000 0.870 312 R HN 0.269 nan 8.270 nan 0.000 0.451 313 S N -0.401 115.183 115.700 -0.193 0.000 2.603 313 S HA 0.182 4.647 4.470 -0.009 0.000 0.220 313 S C 0.226 174.683 174.600 -0.238 0.000 0.967 313 S CA 0.084 58.181 58.200 -0.171 0.000 0.920 313 S CB 0.692 63.784 63.200 -0.179 0.000 0.773 313 S HN 0.320 nan 8.310 nan 0.000 0.529 314 A N 0.776 123.421 122.820 -0.291 0.000 2.386 314 A HA 0.695 5.009 4.320 -0.009 0.000 0.311 314 A C -1.422 176.114 177.584 -0.080 0.000 1.068 314 A CA -0.554 51.361 52.037 -0.203 0.000 0.743 314 A CB 0.859 19.662 19.000 -0.329 0.000 1.258 314 A HN 0.309 nan 8.150 nan 0.000 0.429 315 Y N 3.258 123.506 120.300 -0.087 0.000 2.341 315 Y HA 0.559 5.104 4.550 -0.009 0.000 0.340 315 Y C -0.864 174.955 175.900 -0.135 0.000 0.997 315 Y CA -0.608 57.476 58.100 -0.026 0.000 1.149 315 Y CB 0.731 39.208 38.460 0.028 0.000 1.171 315 Y HN 0.458 nan 8.280 nan 0.000 0.494 316 L N 7.055 128.014 121.223 -0.441 0.000 2.346 316 L HA 0.542 4.876 4.340 -0.009 0.000 0.274 316 L C -0.940 175.744 176.870 -0.310 0.000 1.007 316 L CA -1.155 53.470 54.840 -0.360 0.000 0.818 316 L CB 1.576 43.386 42.059 -0.416 0.000 1.284 316 L HN 0.367 nan 8.230 nan 0.000 0.424 317 V N 3.169 122.924 119.914 -0.265 0.000 2.325 317 V HA 0.322 4.436 4.120 -0.009 0.000 0.280 317 V C -0.836 175.114 176.094 -0.241 0.000 1.016 317 V CA -0.650 61.560 62.300 -0.151 0.000 0.818 317 V CB 1.062 32.836 31.823 -0.082 0.000 1.019 317 V HN 0.444 nan 8.190 nan 0.000 0.434 318 Y N 2.389 122.452 120.300 -0.394 0.000 2.365 318 Y HA 0.390 4.935 4.550 -0.009 0.000 0.340 318 Y C 0.594 176.178 175.900 -0.527 0.000 1.016 318 Y CA -0.492 57.296 58.100 -0.520 0.000 1.196 318 Y CB 0.768 38.723 38.460 -0.841 0.000 1.167 318 Y HN 0.511 nan 8.280 nan 0.000 0.509 319 D N 4.172 124.455 120.400 -0.194 0.000 2.460 319 D HA 0.176 4.810 4.640 -0.009 0.000 0.232 319 D C -0.042 176.198 176.300 -0.100 0.000 1.079 319 D CA -0.251 53.667 54.000 -0.137 0.000 0.864 319 D CB 1.073 41.828 40.800 -0.074 0.000 1.048 319 D HN 0.453 nan 8.370 nan 0.000 0.523 320 L N 2.869 124.013 121.223 -0.132 0.000 2.554 320 L HA 0.087 4.421 4.340 -0.009 0.000 0.226 320 L C 1.638 178.590 176.870 0.137 0.000 1.137 320 L CA 0.661 55.464 54.840 -0.062 0.000 0.863 320 L CB -0.011 41.944 42.059 -0.172 0.000 0.985 320 L HN 0.282 nan 8.230 nan 0.000 0.451 321 D N -0.581 119.863 120.400 0.073 0.000 2.259 321 D HA -0.045 4.589 4.640 -0.009 0.000 0.216 321 D C 1.012 177.357 176.300 0.075 0.000 0.961 321 D CA 0.874 54.923 54.000 0.082 0.000 0.878 321 D CB 0.269 41.101 40.800 0.053 0.000 1.009 321 D HN 0.216 nan 8.370 nan 0.000 0.490 322 D N 0.927 121.358 120.400 0.053 0.000 2.349 322 D HA -0.002 4.633 4.640 -0.009 0.000 0.214 322 D C -0.405 175.928 176.300 0.055 0.000 1.063 322 D CA 0.100 54.125 54.000 0.042 0.000 0.847 322 D CB 0.295 41.106 40.800 0.019 0.000 0.933 322 D HN 0.073 nan 8.370 nan 0.000 0.513 323 D N 1.193 121.654 120.400 0.102 0.000 2.697 323 D HA -0.184 4.451 4.640 -0.009 0.000 0.238 323 D C -0.019 176.324 176.300 0.072 0.000 1.152 323 D CA 0.972 55.062 54.000 0.150 0.000 0.666 323 D CB -0.904 39.974 40.800 0.129 0.000 1.037 323 D HN 0.367 nan 8.370 nan 0.000 0.423 324 K N -0.215 120.195 120.400 0.016 0.000 2.508 324 K HA 0.701 5.016 4.320 -0.009 0.000 0.260 324 K C -0.239 176.297 176.600 -0.105 0.000 0.949 324 K CA -0.731 55.535 56.287 -0.035 0.000 0.834 324 K CB 2.250 34.730 32.500 -0.034 0.000 1.365 324 K HN -0.050 nan 8.250 nan 0.000 0.437 325 I N 1.412 121.887 120.570 -0.160 0.000 2.466 325 I HA 0.239 4.403 4.170 -0.009 0.000 0.289 325 I C -0.671 175.292 176.117 -0.256 0.000 1.026 325 I CA -0.636 60.490 61.300 -0.289 0.000 1.078 325 I CB 2.208 39.957 38.000 -0.418 0.000 1.249 325 I HN 0.439 nan 8.210 nan 0.000 0.429 326 S N 6.741 122.290 115.700 -0.252 0.000 2.462 326 S HA 0.721 5.186 4.470 -0.009 0.000 0.294 326 S C -0.495 173.963 174.600 -0.236 0.000 1.144 326 S CA -0.563 57.517 58.200 -0.200 0.000 1.088 326 S CB 1.208 64.315 63.200 -0.156 0.000 1.009 326 S HN 0.244 nan 8.310 nan 0.000 0.484 327 L N 2.103 123.209 121.223 -0.195 0.000 2.341 327 L HA 0.976 5.311 4.340 -0.009 0.000 0.267 327 L C -0.086 176.707 176.870 -0.127 0.000 1.009 327 L CA -0.482 54.256 54.840 -0.169 0.000 0.819 327 L CB 1.517 43.485 42.059 -0.152 0.000 1.323 327 L HN 0.766 nan 8.230 nan 0.000 0.425 328 A N 0.830 123.590 122.820 -0.101 0.000 2.594 328 A HA 0.633 4.947 4.320 -0.009 0.000 0.296 328 A C -1.302 176.297 177.584 0.025 0.000 1.061 328 A CA -0.622 51.376 52.037 -0.065 0.000 0.689 328 A CB 1.365 20.198 19.000 -0.279 0.000 1.280 328 A HN 0.546 nan 8.150 nan 0.000 0.406 329 Q N 0.837 120.671 119.800 0.057 0.000 2.263 329 Q HA 0.319 4.653 4.340 -0.009 0.000 0.289 329 Q C -0.045 175.983 176.000 0.045 0.000 1.061 329 Q CA 0.624 56.448 55.803 0.035 0.000 0.927 329 Q CB 0.682 29.440 28.738 0.034 0.000 1.154 329 Q HN 1.136 nan 8.270 nan 0.000 0.378 330 V N 4.668 124.570 119.914 -0.021 0.000 2.924 330 V HA 0.211 4.325 4.120 -0.009 0.000 0.305 330 V C -0.367 175.609 176.094 -0.197 0.000 1.073 330 V CA 0.029 62.314 62.300 -0.024 0.000 1.098 330 V CB 1.108 32.874 31.823 -0.094 0.000 1.000 330 V HN 0.860 nan 8.190 nan 0.000 0.484 331 K N 4.579 124.905 120.400 -0.122 0.000 2.502 331 K HA 0.399 4.713 4.320 -0.009 0.000 0.254 331 K C -1.838 174.749 176.600 -0.021 0.000 0.947 331 K CA -0.630 55.565 56.287 -0.153 0.000 0.834 331 K CB 1.022 33.463 32.500 -0.098 0.000 1.112 331 K HN 0.657 nan 8.250 nan 0.000 0.427 332 Y N 2.356 122.755 120.300 0.165 0.000 2.539 332 Y HA 0.264 4.808 4.550 -0.010 0.000 0.352 332 Y C 0.684 176.664 175.900 0.134 0.000 1.004 332 Y CA -0.178 58.050 58.100 0.213 0.000 1.278 332 Y CB 1.151 39.684 38.460 0.122 0.000 1.136 332 Y HN 0.466 nan 8.280 nan 0.000 0.528 333 T N -0.164 114.554 114.554 0.273 0.000 2.840 333 T HA 0.309 4.653 4.350 -0.009 0.000 0.317 333 T C 0.545 175.294 174.700 0.083 0.000 1.401 333 T CA -0.236 61.937 62.100 0.122 0.000 1.028 333 T CB 0.847 69.732 68.868 0.028 0.000 1.317 333 T HN 0.418 nan 8.240 nan 0.000 0.495 334 S N 1.420 117.151 115.700 0.052 0.000 2.593 334 S HA 0.432 4.896 4.470 -0.009 0.000 0.217 334 S C 1.068 175.660 174.600 -0.013 0.000 0.966 334 S CA 0.123 58.342 58.200 0.031 0.000 0.914 334 S CB -0.290 62.930 63.200 0.033 0.000 0.776 334 S HN 1.073 nan 8.310 nan 0.000 0.523 335 A N 1.532 124.332 122.820 -0.034 0.000 2.520 335 A HA 0.566 4.881 4.320 -0.009 0.000 0.245 335 A C 0.292 177.818 177.584 -0.097 0.000 1.072 335 A CA -0.124 51.875 52.037 -0.063 0.000 0.761 335 A CB 0.184 19.137 19.000 -0.078 0.000 1.004 335 A HN 0.383 nan 8.150 nan 0.000 0.499 336 S N 1.680 117.329 115.700 -0.085 0.000 2.614 336 S HA 0.523 4.987 4.470 -0.009 0.000 0.288 336 S C -0.821 173.729 174.600 -0.083 0.000 1.137 336 S CA -0.761 57.382 58.200 -0.095 0.000 0.992 336 S CB 0.633 63.796 63.200 -0.062 0.000 1.026 336 S HN 0.852 nan 8.310 nan 0.000 0.486 337 N N 5.537 124.177 118.700 -0.101 0.000 2.675 337 N HA 0.331 5.065 4.740 -0.009 0.000 0.254 337 N C -1.208 174.264 175.510 -0.064 0.000 1.224 337 N CA -0.311 52.690 53.050 -0.081 0.000 0.777 337 N CB 0.489 38.914 38.487 -0.104 0.000 1.256 337 N HN 0.550 nan 8.380 nan 0.000 0.531 338 I N 2.145 122.697 120.570 -0.030 0.000 2.395 338 I HA 0.455 4.619 4.170 -0.009 0.000 0.289 338 I C 0.248 176.373 176.117 0.012 0.000 1.023 338 I CA -0.376 60.924 61.300 0.000 0.000 1.350 338 I CB 1.552 39.564 38.000 0.020 0.000 1.409 338 I HN 0.381 nan 8.210 nan 0.000 0.507 339 A N 5.046 127.883 122.820 0.028 0.000 2.393 339 A HA 0.830 5.144 4.320 -0.009 0.000 0.306 339 A C -0.247 177.366 177.584 0.049 0.000 1.050 339 A CA -0.658 51.398 52.037 0.031 0.000 0.724 339 A CB 1.349 20.364 19.000 0.024 0.000 1.248 339 A HN 0.793 nan 8.150 nan 0.000 0.424 340 A N 1.808 124.657 122.820 0.047 0.000 2.445 340 A HA 0.553 4.867 4.320 -0.009 0.000 0.242 340 A C -0.096 177.521 177.584 0.055 0.000 1.075 340 A CA 0.048 52.120 52.037 0.057 0.000 0.777 340 A CB -0.113 18.918 19.000 0.050 0.000 1.013 340 A HN 0.851 nan 8.150 nan 0.000 0.493 341 L N 2.245 123.506 121.223 0.064 0.000 2.289 341 L HA 0.524 4.858 4.340 -0.009 0.000 0.285 341 L C 0.788 177.687 176.870 0.049 0.000 1.049 341 L CA -0.281 54.592 54.840 0.055 0.000 0.804 341 L CB 1.580 43.675 42.059 0.060 0.000 1.195 341 L HN 1.004 nan 8.230 nan 0.000 0.428 342 T N 0.000 114.577 114.554 0.038 0.000 3.816 342 T HA 0.000 4.344 4.350 -0.009 0.000 0.228 342 T CA 0.000 62.120 62.100 0.034 0.000 1.349 342 T CB 0.000 68.886 68.868 0.029 0.000 0.612 342 T HN 0.000 nan 8.240 nan 0.000 0.658