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 2jfo_1_B DATA FIRST_RESID 2 DATA SEQUENCE SNQEAIGLID SGVGGLTVLK EALKQLPNER LIYLGDTARC PYGPRPAEQV DATA SEQUENCE VQFTWEMADF LLKKRIKMLV IACNTATAVA LEEIKAALPI PVVGVILPGA DATA SEQUENCE RAAVKVTKNN KIGVIGTLGT IKSASYEIAI KSKAPAIEVT SLACPKFVPI DATA SEQUENCE VESNQYRSSV AKKIVAETLQ ALQLKGLDTL ILGCTHYPLL RPVIQNVMGS DATA SEQUENCE HVTLIDSGAE TVGEVSMLLD YFDIAHTPEA PTQPHEFYTT GSAKMFEEIA DATA SEQUENCE SSWLGIENLK AQQIHLGG 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.036 0.000 1.055 2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 2 S CB 0.000 63.208 63.200 0.012 0.000 0.593 3 N N 1.894 120.611 118.700 0.028 0.000 2.348 3 N HA -0.004 4.736 4.740 -0.001 0.000 0.185 3 N C 1.377 176.931 175.510 0.073 0.000 1.019 3 N CA 1.504 54.576 53.050 0.036 0.000 0.880 3 N CB -0.115 38.368 38.487 -0.008 0.000 0.965 3 N HN 0.442 nan 8.380 nan 0.000 0.437 4 Q N 0.172 120.015 119.800 0.070 0.000 2.408 4 Q HA 0.116 4.456 4.340 -0.001 0.000 0.205 4 Q C -0.059 176.082 176.000 0.235 0.000 0.919 4 Q CA 0.364 56.283 55.803 0.194 0.000 0.932 4 Q CB 0.254 29.037 28.738 0.075 0.000 1.058 4 Q HN 0.414 nan 8.270 nan 0.000 0.517 5 E N 1.091 121.368 120.200 0.129 0.000 2.390 5 E HA 0.327 4.676 4.350 -0.001 0.000 0.261 5 E C -0.240 176.411 176.600 0.085 0.000 1.076 5 E CA -0.082 56.370 56.400 0.086 0.000 0.905 5 E CB 0.807 30.537 29.700 0.050 0.000 0.984 5 E HN 0.123 nan 8.360 nan 0.000 0.427 6 A N 2.697 125.551 122.820 0.058 0.000 2.346 6 A HA 0.352 4.672 4.320 -0.001 0.000 0.252 6 A C 0.353 177.961 177.584 0.040 0.000 1.089 6 A CA -0.353 51.711 52.037 0.046 0.000 0.797 6 A CB 0.199 19.226 19.000 0.045 0.000 1.047 6 A HN 0.555 nan 8.150 nan 0.000 0.494 7 I N 0.882 121.472 120.570 0.033 0.000 2.396 7 I HA 0.410 4.580 4.170 -0.001 0.000 0.292 7 I C 0.981 177.107 176.117 0.014 0.000 0.999 7 I CA -0.130 61.184 61.300 0.023 0.000 1.310 7 I CB 1.371 39.386 38.000 0.025 0.000 1.404 7 I HN 0.659 nan 8.210 nan 0.000 0.496 8 G N 6.454 115.259 108.800 0.008 0.000 2.348 8 G HA2 0.647 4.607 3.960 -0.001 0.000 0.312 8 G HA3 0.647 4.607 3.960 -0.001 0.000 0.312 8 G C -1.070 173.818 174.900 -0.020 0.000 1.126 8 G CA -0.342 44.759 45.100 0.001 0.000 0.865 8 G HN 0.309 nan 8.290 nan 0.000 0.474 9 L N 2.599 123.796 121.223 -0.043 0.000 2.406 9 L HA 0.512 4.852 4.340 -0.001 0.000 0.272 9 L C 0.116 176.829 176.870 -0.260 0.000 0.980 9 L CA -0.662 54.131 54.840 -0.078 0.000 0.831 9 L CB 1.883 43.971 42.059 0.048 0.000 1.253 9 L HN 0.637 nan 8.230 nan 0.000 0.406 10 I N -1.031 119.402 120.570 -0.228 0.000 2.474 10 I HA 0.908 5.078 4.170 -0.001 0.000 0.294 10 I C -1.071 174.883 176.117 -0.273 0.000 1.005 10 I CA -0.398 60.727 61.300 -0.293 0.000 1.113 10 I CB 2.096 40.003 38.000 -0.155 0.000 1.289 10 I HN 0.551 nan 8.210 nan 0.000 0.436 11 D N 2.515 122.716 120.400 -0.333 0.000 2.596 11 D HA 0.299 4.939 4.640 -0.001 0.000 0.262 11 D C 0.765 176.899 176.300 -0.277 0.000 1.210 11 D CA -0.011 53.857 54.000 -0.220 0.000 0.873 11 D CB 2.311 43.083 40.800 -0.046 0.000 1.408 11 D HN 0.633 nan 8.370 nan 0.000 0.441 12 S N 0.337 115.775 115.700 -0.437 0.000 2.382 12 S HA 0.195 4.664 4.470 -0.001 0.000 0.228 12 S C 1.218 175.710 174.600 -0.179 0.000 1.027 12 S CA 1.532 59.283 58.200 -0.747 0.000 0.991 12 S CB -0.222 62.499 63.200 -0.798 0.000 0.823 12 S HN 0.686 nan 8.310 nan 0.000 0.469 13 G N 0.278 109.096 108.800 0.030 0.000 3.454 13 G HA2 0.314 4.274 3.960 -0.001 0.000 0.162 13 G HA3 0.314 4.274 3.960 -0.001 0.000 0.162 13 G C 0.647 175.726 174.900 0.298 0.000 1.223 13 G CA 0.162 45.372 45.100 0.183 0.000 1.394 13 G HN 0.918 nan 8.290 nan 0.000 0.709 14 V N 0.009 119.995 119.914 0.119 0.000 3.590 14 V HA 0.414 4.534 4.120 -0.001 0.000 0.265 14 V C 2.340 178.411 176.094 -0.038 0.000 1.239 14 V CA 1.754 63.983 62.300 -0.119 0.000 1.117 14 V CB -0.104 31.401 31.823 -0.531 0.000 0.818 14 V HN 0.856 nan 8.190 nan 0.000 0.451 15 G N 1.891 110.709 108.800 0.030 0.000 2.491 15 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 15 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 15 G C 1.577 176.537 174.900 0.100 0.000 1.180 15 G CA 1.010 46.063 45.100 -0.079 0.000 0.774 15 G HN 0.794 nan 8.290 nan 0.000 0.562 16 G N 0.649 109.587 108.800 0.230 0.000 2.568 16 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.220 16 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.220 16 G C 1.668 176.715 174.900 0.246 0.000 1.104 16 G CA 0.721 46.008 45.100 0.312 0.000 0.738 16 G HN 0.462 nan 8.290 nan 0.000 0.574 17 L N 1.081 122.340 121.223 0.060 0.000 2.265 17 L HA -0.085 4.255 4.340 -0.001 0.000 0.215 17 L C 3.237 180.125 176.870 0.030 0.000 1.117 17 L CA 1.495 56.288 54.840 -0.077 0.000 0.782 17 L CB -0.672 41.338 42.059 -0.081 0.000 0.914 17 L HN 0.418 nan 8.230 nan 0.000 0.441 18 T N -3.767 110.813 114.554 0.042 0.000 2.857 18 T HA -0.091 4.259 4.350 -0.001 0.000 0.266 18 T C 1.787 176.489 174.700 0.003 0.000 1.048 18 T CA 1.003 63.092 62.100 -0.017 0.000 1.139 18 T CB -0.574 68.251 68.868 -0.071 0.000 0.874 18 T HN 0.097 nan 8.240 nan 0.000 0.455 19 V N 1.685 121.622 119.914 0.039 0.000 2.358 19 V HA 0.012 4.132 4.120 -0.001 0.000 0.246 19 V C 2.576 178.695 176.094 0.042 0.000 1.047 19 V CA 1.484 63.811 62.300 0.046 0.000 1.035 19 V CB -0.824 31.043 31.823 0.073 0.000 0.658 19 V HN 0.449 nan 8.190 nan 0.000 0.452 20 L N 0.165 121.421 121.223 0.056 0.000 2.056 20 L HA -0.181 4.159 4.340 -0.001 0.000 0.207 20 L C 2.575 179.436 176.870 -0.015 0.000 1.078 20 L CA 2.051 56.903 54.840 0.019 0.000 0.749 20 L CB -0.410 41.644 42.059 -0.008 0.000 0.901 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 K N -0.284 120.112 120.400 -0.005 0.000 2.057 21 K HA -0.283 4.036 4.320 -0.001 0.000 0.207 21 K C 2.050 178.645 176.600 -0.009 0.000 1.049 21 K CA 1.829 58.113 56.287 -0.005 0.000 0.931 21 K CB -0.046 32.452 32.500 -0.003 0.000 0.714 21 K HN 0.289 nan 8.250 nan 0.000 0.440 22 E N 0.337 120.533 120.200 -0.007 0.000 2.110 22 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 22 E C 1.566 178.166 176.600 0.001 0.000 0.988 22 E CA 1.409 57.806 56.400 -0.004 0.000 0.804 22 E CB -0.134 29.565 29.700 -0.001 0.000 0.745 22 E HN 0.416 nan 8.360 nan 0.000 0.458 23 A N 0.069 122.888 122.820 -0.001 0.000 1.968 23 A HA -0.062 4.258 4.320 -0.001 0.000 0.217 23 A C 2.169 179.749 177.584 -0.007 0.000 1.169 23 A CA 0.932 52.968 52.037 -0.002 0.000 0.638 23 A CB -0.519 18.476 19.000 -0.008 0.000 0.812 23 A HN 0.321 nan 8.150 nan 0.000 0.446 24 L N -0.758 120.453 121.223 -0.021 0.000 2.141 24 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 24 L C 2.588 179.470 176.870 0.019 0.000 1.094 24 L CA 1.765 56.600 54.840 -0.008 0.000 0.763 24 L CB -0.288 41.764 42.059 -0.011 0.000 0.908 24 L HN 0.478 nan 8.230 nan 0.000 0.437 25 K N -0.073 120.334 120.400 0.012 0.000 2.044 25 K HA -0.114 4.205 4.320 -0.001 0.000 0.204 25 K C 2.047 178.658 176.600 0.019 0.000 1.045 25 K CA 0.930 57.227 56.287 0.016 0.000 0.951 25 K CB 0.109 32.614 32.500 0.007 0.000 0.738 25 K HN 0.288 nan 8.250 nan 0.000 0.443 26 Q N -0.105 119.705 119.800 0.018 0.000 2.245 26 Q HA 0.059 4.399 4.340 -0.001 0.000 0.201 26 Q C 0.245 176.263 176.000 0.030 0.000 0.955 26 Q CA 0.607 56.423 55.803 0.022 0.000 0.870 26 Q CB 0.453 29.203 28.738 0.020 0.000 0.945 26 Q HN 0.260 nan 8.270 nan 0.000 0.461 27 L N 1.882 123.124 121.223 0.031 0.000 2.637 27 L HA 0.244 4.583 4.340 -0.001 0.000 0.241 27 L C -1.815 175.083 176.870 0.046 0.000 1.398 27 L CA -1.197 53.667 54.840 0.041 0.000 0.895 27 L CB 0.943 43.026 42.059 0.040 0.000 1.183 27 L HN -0.053 nan 8.230 nan 0.000 0.497 28 P HA -0.141 nan 4.420 nan 0.000 0.219 28 P C 0.530 177.868 177.300 0.063 0.000 1.146 28 P CA 1.271 64.407 63.100 0.060 0.000 0.808 28 P CB 0.306 32.037 31.700 0.052 0.000 0.779 29 N N -0.389 118.348 118.700 0.062 0.000 2.412 29 N HA 0.007 4.747 4.740 -0.001 0.000 0.184 29 N C 0.434 175.930 175.510 -0.022 0.000 1.101 29 N CA 0.533 53.620 53.050 0.061 0.000 0.881 29 N CB 0.033 38.601 38.487 0.135 0.000 0.969 29 N HN 0.273 nan 8.380 nan 0.000 0.459 30 E N 1.409 121.616 120.200 0.013 0.000 2.229 30 E HA 0.119 4.469 4.350 -0.001 0.000 0.283 30 E C 0.255 176.857 176.600 0.003 0.000 1.030 30 E CA -0.203 56.189 56.400 -0.014 0.000 0.836 30 E CB 1.682 31.406 29.700 0.040 0.000 1.068 30 E HN 0.026 nan 8.360 nan 0.000 0.401 31 R N 3.496 123.946 120.500 -0.082 0.000 2.438 31 R HA 0.293 4.633 4.340 -0.001 0.000 0.287 31 R C -0.384 175.975 176.300 0.099 0.000 1.077 31 R CA -0.172 55.944 56.100 0.028 0.000 1.034 31 R CB 0.333 30.588 30.300 -0.075 0.000 0.993 31 R HN 0.429 nan 8.270 nan 0.000 0.459 32 L N 5.145 126.494 121.223 0.210 0.000 2.333 32 L HA 0.605 4.945 4.340 -0.001 0.000 0.269 32 L C -0.183 176.669 176.870 -0.030 0.000 1.010 32 L CA -0.955 53.889 54.840 0.006 0.000 0.818 32 L CB 2.038 43.980 42.059 -0.194 0.000 1.306 32 L HN 0.512 nan 8.230 nan 0.000 0.430 33 I N 1.552 122.094 120.570 -0.046 0.000 2.497 33 I HA 0.265 4.435 4.170 -0.001 0.000 0.284 33 I C -1.484 174.623 176.117 -0.016 0.000 1.060 33 I CA -0.492 60.789 61.300 -0.032 0.000 1.071 33 I CB 2.124 40.179 38.000 0.093 0.000 1.216 33 I HN 0.466 nan 8.210 nan 0.000 0.442 34 Y N 7.358 127.503 120.300 -0.258 0.000 2.360 34 Y HA 0.653 5.203 4.550 -0.000 0.000 0.337 34 Y C -1.295 174.595 175.900 -0.016 0.000 1.039 34 Y CA -0.544 57.463 58.100 -0.154 0.000 1.109 34 Y CB 1.476 39.793 38.460 -0.239 0.000 1.201 34 Y HN 0.419 nan 8.280 nan 0.000 0.458 35 L N 5.584 126.498 121.223 -0.515 0.000 2.409 35 L HA 0.716 5.055 4.340 -0.001 0.000 0.272 35 L C -0.820 175.739 176.870 -0.519 0.000 0.980 35 L CA -0.569 54.082 54.840 -0.315 0.000 0.826 35 L CB 1.548 43.488 42.059 -0.199 0.000 1.268 35 L HN 0.896 nan 8.230 nan 0.000 0.407 36 G N 1.693 110.380 108.800 -0.190 0.000 2.626 36 G HA2 0.198 4.158 3.960 -0.001 0.000 0.304 36 G HA3 0.198 4.158 3.960 -0.001 0.000 0.304 36 G C -0.701 174.206 174.900 0.012 0.000 1.385 36 G CA -0.325 44.776 45.100 0.001 0.000 0.957 36 G HN 0.599 nan 8.290 nan 0.000 0.504 37 D N 2.534 122.925 120.400 -0.014 0.000 3.008 37 D HA 0.019 4.658 4.640 -0.001 0.000 0.242 37 D C 2.250 178.612 176.300 0.103 0.000 1.222 37 D CA 0.333 54.352 54.000 0.031 0.000 0.883 37 D CB 0.086 40.965 40.800 0.131 0.000 1.110 37 D HN 0.395 nan 8.370 nan 0.000 0.455 38 T N -2.629 112.000 114.554 0.126 0.000 2.822 38 T HA -0.210 4.139 4.350 -0.001 0.000 0.270 38 T C 1.883 176.657 174.700 0.123 0.000 1.064 38 T CA 1.087 63.282 62.100 0.158 0.000 1.131 38 T CB -0.192 68.811 68.868 0.225 0.000 0.858 38 T HN 0.148 nan 8.240 nan 0.000 0.483 39 A N 1.419 124.288 122.820 0.082 0.000 2.172 39 A HA 0.115 4.434 4.320 -0.001 0.000 0.216 39 A C 2.363 179.991 177.584 0.074 0.000 1.154 39 A CA 0.828 52.900 52.037 0.058 0.000 0.701 39 A CB -0.347 18.661 19.000 0.013 0.000 0.789 39 A HN 0.614 nan 8.150 nan 0.000 0.465 40 R N -1.278 119.298 120.500 0.126 0.000 2.531 40 R HA 0.135 4.475 4.340 -0.001 0.000 0.316 40 R C 0.392 176.888 176.300 0.328 0.000 0.955 40 R CA 0.290 56.508 56.100 0.198 0.000 1.120 40 R CB 0.014 30.402 30.300 0.147 0.000 1.361 40 R HN 0.667 nan 8.270 nan 0.000 0.534 41 C N 1.369 120.851 119.300 0.303 0.000 2.649 41 C HA 0.496 4.956 4.460 -0.001 0.000 0.377 41 C C -1.404 173.718 174.990 0.219 0.000 1.321 41 C CA -1.787 57.422 59.018 0.317 0.000 2.368 41 C CB 0.509 28.372 27.740 0.205 0.000 2.597 41 C HN 0.177 nan 8.230 nan 0.000 0.678 42 P HA 0.172 nan 4.420 nan 0.000 0.274 42 P C -0.524 176.981 177.300 0.341 0.000 1.246 42 P CA 0.135 63.366 63.100 0.219 0.000 0.795 42 P CB 0.550 32.324 31.700 0.123 0.000 1.006 43 Y N -0.238 120.098 120.300 0.060 0.000 2.522 43 Y HA 0.141 4.691 4.550 -0.001 0.000 0.277 43 Y C 2.667 178.569 175.900 0.003 0.000 1.104 43 Y CA 1.083 59.205 58.100 0.037 0.000 1.260 43 Y CB -1.157 37.330 38.460 0.044 0.000 1.151 43 Y HN 0.480 nan 8.280 nan 0.000 0.539 44 G N 2.024 110.925 108.800 0.169 0.000 2.574 44 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.220 44 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.220 44 G C -0.486 174.440 174.900 0.043 0.000 1.173 44 G CA 1.265 46.413 45.100 0.080 0.000 0.772 44 G HN 0.312 nan 8.290 nan 0.000 0.585 45 P HA 0.072 nan 4.420 nan 0.000 0.245 45 P C 0.517 177.811 177.300 -0.009 0.000 1.212 45 P CA 0.122 63.231 63.100 0.015 0.000 0.774 45 P CB 0.207 31.922 31.700 0.024 0.000 0.999 46 R N 1.515 121.997 120.500 -0.029 0.000 2.560 46 R HA 0.354 4.693 4.340 -0.001 0.000 0.270 46 R C -1.934 174.298 176.300 -0.114 0.000 1.074 46 R CA -1.843 54.198 56.100 -0.098 0.000 1.140 46 R CB -0.226 29.952 30.300 -0.203 0.000 1.073 46 R HN 0.117 nan 8.270 nan 0.000 0.527 47 P HA 0.027 nan 4.420 nan 0.000 0.275 47 P C -0.153 177.055 177.300 -0.153 0.000 1.228 47 P CA -0.001 63.031 63.100 -0.113 0.000 0.786 47 P CB 1.182 32.823 31.700 -0.100 0.000 0.927 48 A N 3.491 126.248 122.820 -0.105 0.000 1.884 48 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 48 A C 1.968 179.475 177.584 -0.129 0.000 1.197 48 A CA 2.307 54.283 52.037 -0.100 0.000 0.637 48 A CB -1.350 17.617 19.000 -0.055 0.000 0.827 48 A HN 0.599 nan 8.150 nan 0.000 0.450 49 E N -0.313 119.821 120.200 -0.110 0.000 2.048 49 E HA -0.290 4.060 4.350 -0.001 0.000 0.202 49 E C 2.129 178.621 176.600 -0.181 0.000 1.021 49 E CA 1.726 58.066 56.400 -0.099 0.000 0.825 49 E CB -0.566 29.090 29.700 -0.073 0.000 0.756 49 E HN 0.812 nan 8.360 nan 0.000 0.454 50 Q N 0.612 120.237 119.800 -0.291 0.000 2.152 50 Q HA -0.186 4.153 4.340 -0.001 0.000 0.206 50 Q C 2.099 177.562 176.000 -0.896 0.000 0.985 50 Q CA 1.729 57.191 55.803 -0.568 0.000 0.863 50 Q CB 0.026 28.395 28.738 -0.615 0.000 0.904 50 Q HN 0.238 nan 8.270 nan 0.000 0.422 51 V N -0.131 119.403 119.914 -0.633 0.000 2.358 51 V HA -0.222 3.897 4.120 -0.001 0.000 0.246 51 V C 2.298 178.274 176.094 -0.198 0.000 1.047 51 V CA 1.407 63.381 62.300 -0.542 0.000 1.035 51 V CB -0.356 31.295 31.823 -0.287 0.000 0.658 51 V HN 0.257 nan 8.190 nan 0.000 0.452 52 V N -0.043 119.811 119.914 -0.101 0.000 2.407 52 V HA -0.331 3.789 4.120 -0.001 0.000 0.248 52 V C 2.431 178.644 176.094 0.199 0.000 1.055 52 V CA 2.353 64.685 62.300 0.054 0.000 1.049 52 V CB -0.694 31.181 31.823 0.088 0.000 0.662 52 V HN 0.635 nan 8.190 nan 0.000 0.455 53 Q N -0.491 119.388 119.800 0.131 0.000 2.020 53 Q HA -0.206 4.134 4.340 -0.001 0.000 0.202 53 Q C 2.309 178.565 176.000 0.426 0.000 0.982 53 Q CA 1.974 57.935 55.803 0.263 0.000 0.838 53 Q CB -0.160 28.697 28.738 0.199 0.000 0.899 53 Q HN 0.526 nan 8.270 nan 0.000 0.423 54 F N 1.009 120.987 119.950 0.048 0.000 2.069 54 F HA -0.167 4.360 4.527 -0.001 0.000 0.298 54 F C 2.621 178.504 175.800 0.138 0.000 1.113 54 F CA 1.593 59.630 58.000 0.061 0.000 1.214 54 F CB -1.415 37.566 39.000 -0.032 0.000 0.978 54 F HN 0.112 nan 8.300 nan 0.000 0.474 55 T N -1.052 113.711 114.554 0.348 0.000 2.699 55 T HA -0.280 4.069 4.350 -0.001 0.000 0.268 55 T C 1.840 176.610 174.700 0.116 0.000 1.036 55 T CA 1.674 63.885 62.100 0.185 0.000 1.147 55 T CB -0.737 68.168 68.868 0.062 0.000 0.862 55 T HN 0.355 nan 8.240 nan 0.000 0.446 56 W N 1.591 122.951 121.300 0.100 0.000 2.363 56 W HA -0.060 4.600 4.660 -0.001 0.000 0.296 56 W C 2.467 179.022 176.519 0.060 0.000 1.212 56 W CA 0.643 58.027 57.345 0.065 0.000 1.260 56 W CB -0.031 29.461 29.460 0.053 0.000 1.131 56 W HN 0.390 nan 8.180 nan 0.000 0.530 57 E N -0.356 120.042 120.200 0.330 0.000 2.047 57 E HA -0.255 4.094 4.350 -0.001 0.000 0.191 57 E C 2.135 178.825 176.600 0.151 0.000 0.987 57 E CA 1.469 57.983 56.400 0.190 0.000 0.799 57 E CB -0.530 29.220 29.700 0.084 0.000 0.752 57 E HN 0.341 nan 8.360 nan 0.000 0.449 58 M N 0.692 120.358 119.600 0.110 0.000 2.080 58 M HA -0.179 4.301 4.480 -0.001 0.000 0.260 58 M C 2.621 178.979 176.300 0.096 0.000 1.068 58 M CA 1.485 56.812 55.300 0.046 0.000 1.109 58 M CB -0.446 32.154 32.600 0.000 0.000 1.342 58 M HN 0.146 nan 8.290 nan 0.000 0.405 59 A N 0.590 123.459 122.820 0.081 0.000 1.873 59 A HA -0.234 4.086 4.320 -0.001 0.000 0.218 59 A C 1.767 179.431 177.584 0.133 0.000 1.193 59 A CA 2.235 54.306 52.037 0.057 0.000 0.629 59 A CB -0.960 18.013 19.000 -0.045 0.000 0.826 59 A HN 0.410 nan 8.150 nan 0.000 0.447 60 D N -1.096 119.432 120.400 0.214 0.000 2.103 60 D HA -0.190 4.449 4.640 -0.001 0.000 0.190 60 D C 1.664 178.040 176.300 0.127 0.000 0.997 60 D CA 1.692 55.801 54.000 0.182 0.000 0.833 60 D CB -0.618 40.294 40.800 0.187 0.000 0.961 60 D HN 0.428 nan 8.370 nan 0.000 0.447 61 F N 0.822 120.767 119.950 -0.009 0.000 2.115 61 F HA -0.240 4.287 4.527 0.000 0.000 0.300 61 F C 2.130 177.880 175.800 -0.084 0.000 1.092 61 F CA 1.107 59.067 58.000 -0.066 0.000 1.245 61 F CB -0.240 38.700 39.000 -0.100 0.000 0.995 61 F HN -0.074 nan 8.300 nan 0.000 0.481 62 L N -0.232 121.114 121.223 0.205 0.000 2.156 62 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 62 L C 2.313 179.173 176.870 -0.017 0.000 1.095 62 L CA 1.234 56.129 54.840 0.092 0.000 0.770 62 L CB -0.897 41.226 42.059 0.106 0.000 0.914 62 L HN 0.228 nan 8.230 nan 0.000 0.439 63 L N -0.755 120.465 121.223 -0.004 0.000 2.046 63 L HA -0.265 4.075 4.340 -0.001 0.000 0.208 63 L C 2.322 179.154 176.870 -0.063 0.000 1.077 63 L CA 1.314 56.144 54.840 -0.017 0.000 0.747 63 L CB -0.322 41.748 42.059 0.019 0.000 0.896 63 L HN 0.252 nan 8.230 nan 0.000 0.432 64 K N -0.069 120.261 120.400 -0.117 0.000 2.442 64 K HA -0.174 4.145 4.320 -0.001 0.000 0.199 64 K C 1.235 177.725 176.600 -0.182 0.000 1.044 64 K CA 0.918 57.106 56.287 -0.165 0.000 0.941 64 K CB -0.003 32.348 32.500 -0.248 0.000 0.759 64 K HN 0.360 nan 8.250 nan 0.000 0.472 65 K N -0.004 120.293 120.400 -0.172 0.000 2.399 65 K HA 0.190 4.510 4.320 -0.001 0.000 0.204 65 K C -0.157 176.413 176.600 -0.050 0.000 1.023 65 K CA -0.128 56.083 56.287 -0.126 0.000 1.127 65 K CB 0.664 33.084 32.500 -0.134 0.000 0.856 65 K HN 0.032 nan 8.250 nan 0.000 0.514 66 R N 0.850 121.324 120.500 -0.044 0.000 3.908 66 R HA -0.124 4.216 4.340 -0.001 0.000 0.381 66 R C 0.184 176.480 176.300 -0.006 0.000 1.135 66 R CA 0.459 56.546 56.100 -0.023 0.000 0.990 66 R CB -2.353 27.936 30.300 -0.017 0.000 1.557 66 R HN 0.373 nan 8.270 nan 0.000 0.535 67 I N -0.434 120.134 120.570 -0.004 0.000 2.932 67 I HA -0.093 4.076 4.170 -0.001 0.000 0.295 67 I C 1.512 177.627 176.117 -0.002 0.000 1.227 67 I CA 0.555 61.859 61.300 0.006 0.000 1.429 67 I CB 0.528 38.532 38.000 0.007 0.000 1.339 67 I HN 0.159 nan 8.210 nan 0.000 0.589 68 K N 4.488 124.891 120.400 0.005 0.000 2.356 68 K HA 0.311 4.630 4.320 -0.001 0.000 0.195 68 K C 0.357 176.941 176.600 -0.027 0.000 1.037 68 K CA 0.215 56.498 56.287 -0.006 0.000 1.014 68 K CB 0.476 32.987 32.500 0.018 0.000 0.815 68 K HN 0.796 nan 8.250 nan 0.000 0.507 69 M N 1.336 120.927 119.600 -0.015 0.000 2.413 69 M HA 0.303 4.783 4.480 -0.001 0.000 0.287 69 M C -2.225 174.062 176.300 -0.021 0.000 1.186 69 M CA -1.208 54.078 55.300 -0.025 0.000 0.927 69 M CB 2.296 34.898 32.600 0.003 0.000 1.715 69 M HN 0.092 nan 8.290 nan 0.000 0.478 70 L N 5.283 126.485 121.223 -0.036 0.000 2.296 70 L HA 0.714 5.054 4.340 -0.001 0.000 0.286 70 L C -1.690 175.156 176.870 -0.041 0.000 1.023 70 L CA -0.367 54.448 54.840 -0.041 0.000 0.812 70 L CB 1.775 43.797 42.059 -0.061 0.000 1.223 70 L HN 0.520 nan 8.230 nan 0.000 0.421 71 V N 6.963 126.856 119.914 -0.035 0.000 2.378 71 V HA 0.392 4.512 4.120 -0.001 0.000 0.288 71 V C 0.269 176.335 176.094 -0.046 0.000 1.016 71 V CA -0.445 61.837 62.300 -0.029 0.000 0.840 71 V CB 1.477 33.297 31.823 -0.005 0.000 0.994 71 V HN 0.593 nan 8.190 nan 0.000 0.431 72 I N 4.538 125.075 120.570 -0.055 0.000 2.260 72 I HA 0.207 4.377 4.170 -0.001 0.000 0.297 72 I C 1.592 177.687 176.117 -0.037 0.000 1.143 72 I CA -0.093 61.169 61.300 -0.064 0.000 1.271 72 I CB 1.008 38.962 38.000 -0.078 0.000 1.461 72 I HN 0.756 nan 8.210 nan 0.000 0.530 73 A N 4.465 127.270 122.820 -0.025 0.000 2.172 73 A HA -0.130 4.189 4.320 -0.001 0.000 0.216 73 A C 1.181 178.775 177.584 0.015 0.000 1.154 73 A CA 0.382 52.430 52.037 0.018 0.000 0.701 73 A CB -0.271 18.776 19.000 0.078 0.000 0.789 73 A HN 0.699 nan 8.150 nan 0.000 0.465 74 C N 0.590 119.880 119.300 -0.016 0.000 2.325 74 C HA 0.406 4.865 4.460 -0.001 0.000 0.347 74 C C 1.425 176.415 174.990 -0.000 0.000 1.263 74 C CA -0.782 58.226 59.018 -0.016 0.000 1.806 74 C CB -0.993 26.702 27.740 -0.076 0.000 2.405 74 C HN 0.655 nan 8.230 nan 0.000 0.537 75 N N 2.067 120.776 118.700 0.015 0.000 2.142 75 N HA -0.102 4.638 4.740 -0.001 0.000 0.186 75 N C 1.710 177.240 175.510 0.033 0.000 1.023 75 N CA 1.958 55.026 53.050 0.030 0.000 0.852 75 N CB -0.174 38.354 38.487 0.068 0.000 0.998 75 N HN 0.764 nan 8.380 nan 0.000 0.424 76 T N 0.335 114.917 114.554 0.048 0.000 2.684 76 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 76 T C 2.016 176.772 174.700 0.093 0.000 1.036 76 T CA 1.435 63.583 62.100 0.079 0.000 1.148 76 T CB -0.554 68.393 68.868 0.131 0.000 0.863 76 T HN 0.353 nan 8.240 nan 0.000 0.436 77 A N 1.314 124.203 122.820 0.115 0.000 1.877 77 A HA -0.119 4.200 4.320 -0.001 0.000 0.216 77 A C 2.594 180.189 177.584 0.019 0.000 1.186 77 A CA 2.100 54.208 52.037 0.118 0.000 0.620 77 A CB -1.338 17.725 19.000 0.106 0.000 0.822 77 A HN 0.462 nan 8.150 nan 0.000 0.443 78 T N 0.461 115.008 114.554 -0.012 0.000 2.684 78 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 78 T C 2.148 176.812 174.700 -0.060 0.000 1.036 78 T CA 1.681 63.750 62.100 -0.051 0.000 1.148 78 T CB -0.536 68.297 68.868 -0.058 0.000 0.863 78 T HN 0.626 nan 8.240 nan 0.000 0.436 79 A N 0.787 123.578 122.820 -0.048 0.000 2.139 79 A HA -0.042 4.278 4.320 -0.001 0.000 0.221 79 A C 2.364 179.922 177.584 -0.043 0.000 1.159 79 A CA 1.908 53.910 52.037 -0.057 0.000 0.662 79 A CB -0.628 18.356 19.000 -0.026 0.000 0.796 79 A HN 0.602 nan 8.150 nan 0.000 0.463 80 V N -6.616 113.278 119.914 -0.033 0.000 3.408 80 V HA 0.662 4.782 4.120 -0.001 0.000 0.263 80 V C 1.519 177.594 176.094 -0.032 0.000 1.503 80 V CA 0.858 63.141 62.300 -0.028 0.000 1.046 80 V CB -0.074 31.736 31.823 -0.021 0.000 0.851 80 V HN 0.476 nan 8.190 nan 0.000 0.435 81 A N 0.036 122.822 122.820 -0.057 0.000 2.431 81 A HA 0.471 4.791 4.320 -0.001 0.000 0.239 81 A C 1.591 179.077 177.584 -0.163 0.000 1.230 81 A CA 0.657 52.630 52.037 -0.107 0.000 0.928 81 A CB 0.238 19.149 19.000 -0.149 0.000 1.006 81 A HN 0.441 nan 8.150 nan 0.000 0.520 82 L N 0.631 121.782 121.223 -0.120 0.000 1.994 82 L HA -0.115 4.224 4.340 -0.001 0.000 0.208 82 L C 2.023 178.828 176.870 -0.108 0.000 1.071 82 L CA 2.757 57.522 54.840 -0.125 0.000 0.745 82 L CB -0.668 41.333 42.059 -0.097 0.000 0.892 82 L HN 0.570 nan 8.230 nan 0.000 0.431 83 E N -0.538 119.621 120.200 -0.069 0.000 2.049 83 E HA -0.295 4.054 4.350 -0.001 0.000 0.198 83 E C 1.987 178.577 176.600 -0.018 0.000 1.007 83 E CA 2.008 58.386 56.400 -0.037 0.000 0.809 83 E CB -0.111 29.578 29.700 -0.018 0.000 0.749 83 E HN 0.671 nan 8.360 nan 0.000 0.450 84 E N 0.236 120.437 120.200 0.001 0.000 2.007 84 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 84 E C 2.272 178.895 176.600 0.037 0.000 0.999 84 E CA 1.526 57.983 56.400 0.095 0.000 0.811 84 E CB -0.207 29.639 29.700 0.244 0.000 0.762 84 E HN 0.346 nan 8.360 nan 0.000 0.450 85 I N 1.265 121.676 120.570 -0.265 0.000 2.264 85 I HA -0.306 3.864 4.170 -0.001 0.000 0.248 85 I C 2.613 178.611 176.117 -0.199 0.000 1.111 85 I CA 1.166 62.163 61.300 -0.505 0.000 1.382 85 I CB -0.276 37.268 38.000 -0.760 0.000 1.060 85 I HN 0.085 nan 8.210 nan 0.000 0.418 86 K N 1.498 121.819 120.400 -0.132 0.000 2.026 86 K HA -0.179 4.141 4.320 -0.001 0.000 0.208 86 K C 2.230 178.815 176.600 -0.024 0.000 1.048 86 K CA 1.570 57.812 56.287 -0.074 0.000 0.929 86 K CB -0.133 32.331 32.500 -0.059 0.000 0.713 86 K HN 0.273 nan 8.250 nan 0.000 0.439 87 A N 0.733 123.556 122.820 0.005 0.000 1.969 87 A HA -0.033 4.287 4.320 -0.001 0.000 0.218 87 A C 2.224 179.847 177.584 0.065 0.000 1.169 87 A CA 1.714 53.772 52.037 0.036 0.000 0.635 87 A CB -0.569 18.459 19.000 0.047 0.000 0.810 87 A HN 0.500 nan 8.150 nan 0.000 0.445 88 A N -0.495 122.395 122.820 0.115 0.000 1.935 88 A HA 0.332 4.652 4.320 -0.001 0.000 0.214 88 A C 1.086 178.748 177.584 0.129 0.000 1.178 88 A CA 0.175 52.318 52.037 0.176 0.000 0.640 88 A CB -0.343 18.902 19.000 0.408 0.000 0.825 88 A HN 0.413 nan 8.150 nan 0.000 0.447 89 L N 0.466 121.740 121.223 0.085 0.000 2.417 89 L HA 0.170 4.510 4.340 -0.001 0.000 0.268 89 L C -1.149 175.723 176.870 0.004 0.000 1.158 89 L CA -1.288 53.579 54.840 0.044 0.000 0.819 89 L CB 0.317 42.377 42.059 0.002 0.000 1.112 89 L HN 0.205 nan 8.230 nan 0.000 0.458 90 P HA 0.041 nan 4.420 nan 0.000 0.240 90 P C 0.142 177.396 177.300 -0.076 0.000 1.190 90 P CA 0.634 63.716 63.100 -0.030 0.000 0.781 90 P CB 0.265 31.955 31.700 -0.017 0.000 0.931 91 I N -3.167 117.354 120.570 -0.082 0.000 2.793 91 I HA 0.609 4.779 4.170 -0.001 0.000 0.313 91 I C -2.789 173.235 176.117 -0.155 0.000 0.998 91 I CA -3.521 57.700 61.300 -0.131 0.000 1.140 91 I CB 0.665 38.611 38.000 -0.090 0.000 1.327 91 I HN -0.393 nan 8.210 nan 0.000 0.491 92 P HA 0.156 nan 4.420 nan 0.000 0.267 92 P C -0.936 176.313 177.300 -0.084 0.000 1.205 92 P CA -0.031 62.962 63.100 -0.177 0.000 0.765 92 P CB 0.840 32.412 31.700 -0.213 0.000 0.828 93 V N 4.997 124.875 119.914 -0.061 0.000 2.409 93 V HA 0.330 4.449 4.120 -0.001 0.000 0.291 93 V C 0.109 176.178 176.094 -0.042 0.000 1.020 93 V CA -0.534 61.729 62.300 -0.061 0.000 0.848 93 V CB 1.981 33.753 31.823 -0.086 0.000 0.990 93 V HN 0.225 nan 8.190 nan 0.000 0.430 94 V N 3.443 123.335 119.914 -0.037 0.000 2.715 94 V HA 0.925 5.045 4.120 -0.001 0.000 0.310 94 V C 0.616 176.686 176.094 -0.040 0.000 1.054 94 V CA -0.285 62.000 62.300 -0.026 0.000 0.928 94 V CB 1.893 33.714 31.823 -0.002 0.000 1.007 94 V HN 0.929 nan 8.190 nan 0.000 0.437 95 G N 0.632 109.407 108.800 -0.042 0.000 2.685 95 G HA2 0.572 4.532 3.960 -0.001 0.000 0.298 95 G HA3 0.572 4.532 3.960 -0.001 0.000 0.298 95 G C 0.231 175.109 174.900 -0.036 0.000 1.277 95 G CA 0.023 45.093 45.100 -0.050 0.000 0.986 95 G HN 1.108 nan 8.290 nan 0.000 0.487 96 V N -1.348 118.546 119.914 -0.033 0.000 3.483 96 V HA 0.303 4.422 4.120 -0.001 0.000 0.301 96 V C 1.384 177.474 176.094 -0.007 0.000 1.389 96 V CA -0.060 62.237 62.300 -0.005 0.000 1.101 96 V CB -0.576 31.259 31.823 0.020 0.000 0.971 96 V HN 0.523 nan 8.190 nan 0.000 0.434 97 I N 0.267 120.774 120.570 -0.105 0.000 2.260 97 I HA -0.005 4.164 4.170 -0.001 0.000 0.237 97 I C 2.502 178.507 176.117 -0.188 0.000 1.075 97 I CA 1.472 62.597 61.300 -0.292 0.000 1.376 97 I CB -0.824 36.872 38.000 -0.507 0.000 1.107 97 I HN 0.299 nan 8.210 nan 0.000 0.420 98 L N 0.787 121.927 121.223 -0.139 0.000 2.042 98 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 98 L C -0.187 176.675 176.870 -0.012 0.000 1.076 98 L CA 1.774 56.571 54.840 -0.072 0.000 0.749 98 L CB -2.011 40.010 42.059 -0.064 0.000 0.893 98 L HN 0.157 nan 8.230 nan 0.000 0.432 99 P HA -0.158 nan 4.420 nan 0.000 0.217 99 P C 1.478 178.805 177.300 0.046 0.000 1.148 99 P CA 1.753 64.864 63.100 0.018 0.000 0.828 99 P CB -0.143 31.567 31.700 0.017 0.000 0.783 100 G N -0.381 108.469 108.800 0.084 0.000 2.408 100 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.215 100 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.215 100 G C 1.600 176.591 174.900 0.152 0.000 1.156 100 G CA 0.708 45.889 45.100 0.135 0.000 0.793 100 G HN 0.296 nan 8.290 nan 0.000 0.535 101 A N 0.533 123.453 122.820 0.166 0.000 1.930 101 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 101 A C 2.279 179.909 177.584 0.076 0.000 1.175 101 A CA 1.610 53.737 52.037 0.150 0.000 0.627 101 A CB -0.379 18.688 19.000 0.112 0.000 0.815 101 A HN 0.325 nan 8.150 nan 0.000 0.443 102 R N -0.406 120.123 120.500 0.049 0.000 2.070 102 R HA -0.114 4.225 4.340 -0.001 0.000 0.233 102 R C 2.386 178.705 176.300 0.031 0.000 1.137 102 R CA 1.438 57.555 56.100 0.029 0.000 0.945 102 R CB -0.395 29.914 30.300 0.015 0.000 0.845 102 R HN 0.448 nan 8.270 nan 0.000 0.430 103 A N 0.679 123.521 122.820 0.037 0.000 1.902 103 A HA -0.135 4.185 4.320 -0.001 0.000 0.217 103 A C 2.334 179.938 177.584 0.033 0.000 1.181 103 A CA 1.788 53.844 52.037 0.032 0.000 0.623 103 A CB -0.791 18.229 19.000 0.034 0.000 0.818 103 A HN 0.544 nan 8.150 nan 0.000 0.443 104 A N -0.518 122.328 122.820 0.044 0.000 1.865 104 A HA -0.058 4.261 4.320 -0.001 0.000 0.217 104 A C 2.226 179.829 177.584 0.031 0.000 1.191 104 A CA 1.925 53.985 52.037 0.038 0.000 0.623 104 A CB -1.154 17.876 19.000 0.049 0.000 0.826 104 A HN 0.458 nan 8.150 nan 0.000 0.444 105 V N 0.383 120.318 119.914 0.035 0.000 2.380 105 V HA -0.305 3.815 4.120 -0.001 0.000 0.251 105 V C 2.568 178.673 176.094 0.019 0.000 1.063 105 V CA 2.501 64.817 62.300 0.026 0.000 1.055 105 V CB -0.678 31.160 31.823 0.026 0.000 0.657 105 V HN 0.705 nan 8.190 nan 0.000 0.455 106 K N 0.175 120.586 120.400 0.018 0.000 2.097 106 K HA -0.139 4.181 4.320 -0.001 0.000 0.205 106 K C 1.960 178.567 176.600 0.013 0.000 1.050 106 K CA 1.836 58.131 56.287 0.014 0.000 0.938 106 K CB 0.004 32.512 32.500 0.014 0.000 0.718 106 K HN 0.527 nan 8.250 nan 0.000 0.442 107 V N -1.890 118.033 119.914 0.015 0.000 2.878 107 V HA 0.033 4.153 4.120 -0.001 0.000 0.250 107 V C 1.250 177.352 176.094 0.012 0.000 1.075 107 V CA 0.608 62.916 62.300 0.014 0.000 1.096 107 V CB -0.397 31.435 31.823 0.016 0.000 0.724 107 V HN 0.164 nan 8.190 nan 0.000 0.467 108 T N 1.197 115.758 114.554 0.012 0.000 2.934 108 T HA 0.139 4.488 4.350 -0.001 0.000 0.306 108 T C 0.884 175.586 174.700 0.004 0.000 1.042 108 T CA 0.218 62.324 62.100 0.009 0.000 1.145 108 T CB 0.431 69.305 68.868 0.010 0.000 0.982 108 T HN 0.422 nan 8.240 nan 0.000 0.544 109 K N 3.036 123.435 120.400 -0.001 0.000 2.399 109 K HA 0.099 4.419 4.320 -0.001 0.000 0.196 109 K C 1.248 177.841 176.600 -0.011 0.000 1.103 109 K CA 0.352 56.636 56.287 -0.006 0.000 0.986 109 K CB 0.174 32.668 32.500 -0.010 0.000 0.952 109 K HN 0.754 nan 8.250 nan 0.000 0.541 110 N N 0.360 119.052 118.700 -0.013 0.000 2.238 110 N HA 0.018 4.758 4.740 -0.001 0.000 0.222 110 N C -0.668 174.838 175.510 -0.008 0.000 1.133 110 N CA -0.193 52.847 53.050 -0.015 0.000 0.854 110 N CB -0.500 37.972 38.487 -0.025 0.000 1.041 110 N HN 0.050 nan 8.380 nan 0.000 0.510 111 N N 0.042 118.741 118.700 -0.002 0.000 2.740 111 N HA -0.190 4.550 4.740 -0.001 0.000 0.248 111 N C -1.331 174.181 175.510 0.004 0.000 1.062 111 N CA 0.514 53.565 53.050 0.002 0.000 0.704 111 N CB -0.666 37.821 38.487 0.002 0.000 0.968 111 N HN 0.495 nan 8.380 nan 0.000 0.547 112 K N 1.053 121.455 120.400 0.003 0.000 2.723 112 K HA 0.409 4.729 4.320 -0.001 0.000 0.229 112 K C -0.764 175.840 176.600 0.007 0.000 1.022 112 K CA -0.281 56.009 56.287 0.005 0.000 1.045 112 K CB 1.324 33.825 32.500 0.001 0.000 1.227 112 K HN 0.116 nan 8.250 nan 0.000 0.516 113 I N 1.397 121.973 120.570 0.010 0.000 2.392 113 I HA 0.378 4.547 4.170 -0.001 0.000 0.295 113 I C 0.711 176.828 176.117 0.000 0.000 0.985 113 I CA -0.625 60.680 61.300 0.008 0.000 1.221 113 I CB 1.758 39.768 38.000 0.017 0.000 1.366 113 I HN 0.530 nan 8.210 nan 0.000 0.467 114 G N 4.226 113.020 108.800 -0.010 0.000 2.454 114 G HA2 0.629 4.589 3.960 -0.001 0.000 0.329 114 G HA3 0.629 4.589 3.960 -0.001 0.000 0.329 114 G C -1.513 173.352 174.900 -0.058 0.000 1.177 114 G CA -0.512 44.577 45.100 -0.020 0.000 0.951 114 G HN 0.434 nan 8.290 nan 0.000 0.485 115 V N 2.170 122.036 119.914 -0.080 0.000 2.777 115 V HA 0.734 4.853 4.120 -0.001 0.000 0.306 115 V C -0.913 175.120 176.094 -0.102 0.000 1.112 115 V CA -0.855 61.337 62.300 -0.179 0.000 0.917 115 V CB 1.589 33.206 31.823 -0.344 0.000 1.018 115 V HN 0.882 nan 8.190 nan 0.000 0.426 116 I N 3.958 124.496 120.570 -0.053 0.000 2.689 116 I HA 1.102 5.272 4.170 -0.001 0.000 0.299 116 I C 0.064 176.271 176.117 0.151 0.000 1.059 116 I CA -0.299 61.055 61.300 0.089 0.000 1.055 116 I CB 2.081 40.202 38.000 0.201 0.000 1.243 116 I HN 0.909 nan 8.210 nan 0.000 0.425 117 G N 2.450 111.349 108.800 0.164 0.000 2.435 117 G HA2 0.456 4.416 3.960 -0.001 0.000 0.296 117 G HA3 0.456 4.416 3.960 -0.001 0.000 0.296 117 G C -0.785 174.159 174.900 0.074 0.000 1.240 117 G CA -0.005 45.116 45.100 0.035 0.000 0.872 117 G HN 0.875 nan 8.290 nan 0.000 0.480 118 T N -0.673 113.891 114.554 0.016 0.000 2.849 118 T HA 0.474 4.824 4.350 -0.001 0.000 0.284 118 T C 1.728 176.440 174.700 0.020 0.000 1.004 118 T CA -0.222 61.893 62.100 0.024 0.000 1.021 118 T CB 1.159 70.037 68.868 0.018 0.000 1.013 118 T HN 0.423 nan 8.240 nan 0.000 0.527 119 L N 1.197 122.426 121.223 0.011 0.000 2.042 119 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 119 L C 3.035 179.913 176.870 0.014 0.000 1.076 119 L CA 1.815 56.659 54.840 0.006 0.000 0.749 119 L CB -1.226 40.833 42.059 -0.001 0.000 0.893 119 L HN 1.005 nan 8.230 nan 0.000 0.432 120 G N -0.824 107.988 108.800 0.019 0.000 2.459 120 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.217 120 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.217 120 G C 1.571 176.490 174.900 0.031 0.000 1.183 120 G CA 1.393 46.505 45.100 0.020 0.000 0.776 120 G HN 0.302 nan 8.290 nan 0.000 0.552 121 T N 1.685 116.268 114.554 0.047 0.000 2.652 121 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 121 T C 2.373 177.129 174.700 0.094 0.000 1.039 121 T CA 1.178 63.325 62.100 0.078 0.000 1.153 121 T CB -0.144 68.787 68.868 0.106 0.000 0.863 121 T HN 0.078 nan 8.240 nan 0.000 0.428 122 I N 1.384 121.997 120.570 0.071 0.000 2.226 122 I HA -0.105 4.065 4.170 -0.001 0.000 0.245 122 I C 2.409 178.554 176.117 0.046 0.000 1.100 122 I CA 1.383 62.721 61.300 0.063 0.000 1.374 122 I CB -1.054 36.964 38.000 0.031 0.000 1.057 122 I HN 0.289 nan 8.210 nan 0.000 0.413 123 K N 1.175 121.593 120.400 0.029 0.000 2.211 123 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 123 K C 2.105 178.715 176.600 0.017 0.000 1.047 123 K CA 1.674 57.971 56.287 0.017 0.000 0.935 123 K CB 0.053 32.558 32.500 0.007 0.000 0.728 123 K HN 0.385 nan 8.250 nan 0.000 0.452 124 S N -0.496 115.218 115.700 0.023 0.000 2.562 124 S HA 0.096 4.565 4.470 -0.001 0.000 0.221 124 S C 1.139 175.751 174.600 0.019 0.000 0.975 124 S CA 0.620 58.828 58.200 0.013 0.000 0.918 124 S CB 0.051 63.255 63.200 0.006 0.000 0.772 124 S HN 0.419 nan 8.310 nan 0.000 0.531 125 A N 0.557 123.400 122.820 0.039 0.000 2.910 125 A HA -0.271 4.048 4.320 -0.001 0.000 0.267 125 A C 1.836 179.446 177.584 0.044 0.000 1.310 125 A CA 1.337 53.402 52.037 0.048 0.000 0.934 125 A CB -2.941 16.076 19.000 0.028 0.000 1.057 125 A HN 0.889 nan 8.150 nan 0.000 0.742 126 S N -1.930 113.784 115.700 0.023 0.000 2.372 126 S HA -0.234 4.235 4.470 -0.001 0.000 0.227 126 S C 1.599 176.150 174.600 -0.082 0.000 1.044 126 S CA 2.282 60.447 58.200 -0.057 0.000 1.050 126 S CB -0.382 62.741 63.200 -0.128 0.000 0.901 126 S HN 0.778 nan 8.310 nan 0.000 0.447 127 Y N 1.282 121.581 120.300 -0.001 0.000 2.163 127 Y HA 0.004 4.554 4.550 -0.000 0.000 0.288 127 Y C 2.646 178.547 175.900 0.002 0.000 1.136 127 Y CA 1.668 59.769 58.100 0.001 0.000 1.147 127 Y CB -0.404 38.059 38.460 0.005 0.000 0.987 127 Y HN 0.387 nan 8.280 nan 0.000 0.509 128 E N 0.571 120.867 120.200 0.161 0.000 2.085 128 E HA -0.228 4.122 4.350 -0.001 0.000 0.194 128 E C 2.005 178.638 176.600 0.054 0.000 0.994 128 E CA 1.655 58.109 56.400 0.090 0.000 0.801 128 E CB -0.297 29.441 29.700 0.063 0.000 0.743 128 E HN 0.482 nan 8.360 nan 0.000 0.453 129 I N 0.803 121.393 120.570 0.033 0.000 2.179 129 I HA -0.279 3.891 4.170 -0.001 0.000 0.242 129 I C 2.633 178.750 176.117 0.000 0.000 1.088 129 I CA 1.072 62.377 61.300 0.008 0.000 1.357 129 I CB -0.440 37.555 38.000 -0.008 0.000 1.051 129 I HN 0.182 nan 8.210 nan 0.000 0.409 130 A N 1.174 123.986 122.820 -0.014 0.000 1.883 130 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 130 A C 2.303 179.894 177.584 0.012 0.000 1.186 130 A CA 1.664 53.688 52.037 -0.022 0.000 0.624 130 A CB -0.873 18.087 19.000 -0.067 0.000 0.822 130 A HN 0.395 nan 8.150 nan 0.000 0.444 131 I N -0.772 119.824 120.570 0.044 0.000 2.202 131 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 131 I C 2.379 178.514 176.117 0.030 0.000 1.091 131 I CA 1.584 62.913 61.300 0.049 0.000 1.368 131 I CB -0.309 37.734 38.000 0.072 0.000 1.058 131 I HN 0.262 nan 8.210 nan 0.000 0.410 132 K N 0.331 120.747 120.400 0.027 0.000 2.283 132 K HA -0.032 4.288 4.320 -0.001 0.000 0.202 132 K C 1.968 178.574 176.600 0.011 0.000 1.048 132 K CA 0.933 57.231 56.287 0.018 0.000 0.948 132 K CB -0.022 32.488 32.500 0.017 0.000 0.742 132 K HN 0.152 nan 8.250 nan 0.000 0.458 133 S N 0.561 116.266 115.700 0.007 0.000 2.603 133 S HA 0.050 4.520 4.470 -0.001 0.000 0.220 133 S C 1.218 175.819 174.600 0.001 0.000 0.967 133 S CA 0.658 58.859 58.200 0.002 0.000 0.920 133 S CB 0.192 63.390 63.200 -0.004 0.000 0.773 133 S HN 0.253 nan 8.310 nan 0.000 0.529 134 K N 0.624 121.027 120.400 0.006 0.000 2.306 134 K HA 0.361 4.681 4.320 -0.001 0.000 0.200 134 K C 0.222 176.826 176.600 0.007 0.000 1.083 134 K CA 0.422 56.712 56.287 0.005 0.000 0.959 134 K CB 0.562 33.067 32.500 0.009 0.000 0.994 134 K HN 0.117 nan 8.250 nan 0.000 0.492 135 A N 1.616 124.443 122.820 0.011 0.000 2.768 135 A HA 0.338 4.658 4.320 -0.001 0.000 0.299 135 A C -2.554 175.036 177.584 0.011 0.000 1.171 135 A CA -1.075 50.967 52.037 0.010 0.000 0.759 135 A CB 0.827 19.834 19.000 0.011 0.000 1.267 135 A HN -0.102 nan 8.150 nan 0.000 0.421 136 P HA -0.173 nan 4.420 nan 0.000 0.218 136 P C 1.625 178.930 177.300 0.008 0.000 1.148 136 P CA 1.922 65.027 63.100 0.008 0.000 0.822 136 P CB 0.309 32.013 31.700 0.006 0.000 0.784 137 A N -1.120 121.704 122.820 0.007 0.000 2.178 137 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 137 A C 1.130 178.718 177.584 0.007 0.000 1.157 137 A CA 0.548 52.589 52.037 0.006 0.000 0.689 137 A CB -1.233 17.770 19.000 0.004 0.000 0.787 137 A HN 0.168 nan 8.150 nan 0.000 0.465 138 I N 0.407 120.983 120.570 0.010 0.000 2.395 138 I HA 0.105 4.275 4.170 -0.001 0.000 0.289 138 I C 0.471 176.595 176.117 0.013 0.000 1.023 138 I CA -0.236 61.071 61.300 0.012 0.000 1.350 138 I CB 1.189 39.199 38.000 0.016 0.000 1.409 138 I HN 0.274 nan 8.210 nan 0.000 0.507 139 E N 6.368 126.574 120.200 0.010 0.000 2.152 139 E HA 0.306 4.656 4.350 -0.001 0.000 0.285 139 E C -1.341 175.267 176.600 0.013 0.000 1.043 139 E CA -0.538 55.868 56.400 0.010 0.000 0.839 139 E CB 1.092 30.796 29.700 0.007 0.000 1.069 139 E HN 0.352 nan 8.360 nan 0.000 0.399 140 V N 4.528 124.452 119.914 0.018 0.000 2.394 140 V HA 0.247 4.367 4.120 -0.001 0.000 0.282 140 V C 0.034 176.138 176.094 0.015 0.000 1.031 140 V CA -0.530 61.783 62.300 0.021 0.000 0.881 140 V CB 1.689 33.534 31.823 0.036 0.000 0.982 140 V HN 0.701 nan 8.190 nan 0.000 0.451 141 T N 3.751 118.310 114.554 0.008 0.000 2.772 141 T HA 0.412 4.761 4.350 -0.001 0.000 0.288 141 T C -0.083 174.615 174.700 -0.003 0.000 0.994 141 T CA -0.311 61.791 62.100 0.004 0.000 0.951 141 T CB 1.095 69.964 68.868 0.002 0.000 0.933 141 T HN 0.636 nan 8.240 nan 0.000 0.447 142 S N 3.168 118.869 115.700 0.001 0.000 2.454 142 S HA 0.709 5.179 4.470 -0.001 0.000 0.306 142 S C -0.911 173.684 174.600 -0.009 0.000 1.100 142 S CA -0.758 57.440 58.200 -0.004 0.000 1.087 142 S CB 1.147 64.358 63.200 0.018 0.000 1.019 142 S HN 0.576 nan 8.310 nan 0.000 0.480 143 L N 2.878 124.090 121.223 -0.017 0.000 2.436 143 L HA 0.836 5.175 4.340 -0.001 0.000 0.268 143 L C -0.575 176.272 176.870 -0.038 0.000 0.974 143 L CA -0.511 54.312 54.840 -0.029 0.000 0.826 143 L CB 1.439 43.477 42.059 -0.035 0.000 1.291 143 L HN 0.701 nan 8.230 nan 0.000 0.406 144 A N 3.728 126.517 122.820 -0.051 0.000 2.328 144 A HA 0.591 4.911 4.320 -0.001 0.000 0.284 144 A C -0.400 177.092 177.584 -0.154 0.000 1.160 144 A CA -0.337 51.664 52.037 -0.060 0.000 0.818 144 A CB 0.201 19.177 19.000 -0.040 0.000 1.087 144 A HN 0.845 nan 8.150 nan 0.000 0.504 145 C N 4.985 124.150 119.300 -0.225 0.000 3.169 145 C HA 0.330 4.789 4.460 -0.001 0.000 0.232 145 C C -1.107 173.644 174.990 -0.399 0.000 1.316 145 C CA -0.740 57.934 59.018 -0.573 0.000 1.545 145 C CB 0.115 27.049 27.740 -1.342 0.000 1.785 145 C HN 0.806 nan 8.230 nan 0.000 0.454 146 P HA -0.152 nan 4.420 nan 0.000 0.221 146 P C 1.125 178.412 177.300 -0.022 0.000 1.145 146 P CA 1.416 64.475 63.100 -0.068 0.000 0.795 146 P CB 0.311 31.985 31.700 -0.043 0.000 0.775 147 K N -0.965 119.403 120.400 -0.053 0.000 2.228 147 K HA 0.025 4.345 4.320 -0.001 0.000 0.202 147 K C 2.220 178.975 176.600 0.260 0.000 1.051 147 K CA 0.722 57.061 56.287 0.087 0.000 0.960 147 K CB -0.424 32.134 32.500 0.097 0.000 0.743 147 K HN 0.218 nan 8.250 nan 0.000 0.458 148 F N 0.763 120.706 119.950 -0.011 0.000 2.126 148 F HA -0.285 4.242 4.527 -0.001 0.000 0.299 148 F C 2.361 178.215 175.800 0.089 0.000 1.096 148 F CA 0.458 58.436 58.000 -0.037 0.000 1.255 148 F CB -0.351 38.471 39.000 -0.295 0.000 0.997 148 F HN -0.189 nan 8.300 nan 0.000 0.479 149 V N 0.630 120.722 119.914 0.297 0.000 2.237 149 V HA -0.228 3.892 4.120 -0.001 0.000 0.245 149 V C -0.565 175.651 176.094 0.203 0.000 1.046 149 V CA 2.130 64.506 62.300 0.125 0.000 1.007 149 V CB -1.765 29.967 31.823 -0.152 0.000 0.638 149 V HN 0.148 nan 8.190 nan 0.000 0.445 150 P HA -0.158 nan 4.420 nan 0.000 0.216 150 P C 1.794 179.205 177.300 0.186 0.000 1.150 150 P CA 1.617 64.812 63.100 0.158 0.000 0.843 150 P CB -0.075 31.694 31.700 0.116 0.000 0.787 151 I N -1.501 119.185 120.570 0.193 0.000 2.286 151 I HA -0.195 3.974 4.170 -0.001 0.000 0.248 151 I C 2.041 178.308 176.117 0.251 0.000 1.115 151 I CA 1.330 62.737 61.300 0.179 0.000 1.392 151 I CB -0.422 37.665 38.000 0.146 0.000 1.065 151 I HN -0.134 nan 8.210 nan 0.000 0.418 152 V N 0.365 120.470 119.914 0.317 0.000 2.446 152 V HA -0.157 3.963 4.120 -0.001 0.000 0.244 152 V C 2.221 178.623 176.094 0.513 0.000 1.039 152 V CA 1.419 63.974 62.300 0.423 0.000 1.045 152 V CB -0.523 31.499 31.823 0.332 0.000 0.681 152 V HN 0.390 nan 8.190 nan 0.000 0.459 153 E N 1.067 121.538 120.200 0.451 0.000 2.204 153 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 153 E C 1.980 178.732 176.600 0.254 0.000 0.990 153 E CA 1.556 58.175 56.400 0.366 0.000 0.821 153 E CB -0.188 29.686 29.700 0.289 0.000 0.750 153 E HN 0.702 nan 8.360 nan 0.000 0.477 154 S N 0.307 116.140 115.700 0.221 0.000 2.634 154 S HA 0.009 4.479 4.470 -0.001 0.000 0.221 154 S C 0.395 175.070 174.600 0.124 0.000 0.952 154 S CA -0.219 58.065 58.200 0.140 0.000 0.930 154 S CB -0.457 62.804 63.200 0.101 0.000 0.780 154 S HN 0.309 nan 8.310 nan 0.000 0.498 155 N N 0.430 119.258 118.700 0.213 0.000 2.696 155 N HA -0.200 4.539 4.740 -0.001 0.000 0.256 155 N C -0.195 175.225 175.510 -0.151 0.000 1.031 155 N CA 0.340 53.433 53.050 0.073 0.000 0.730 155 N CB -0.484 38.043 38.487 0.067 0.000 0.894 155 N HN 0.453 nan 8.380 nan 0.000 0.544 156 Q N -0.131 119.615 119.800 -0.089 0.000 2.112 156 Q HA 0.165 4.505 4.340 -0.001 0.000 0.222 156 Q C 0.173 176.113 176.000 -0.100 0.000 0.798 156 Q CA -0.202 55.535 55.803 -0.109 0.000 1.060 156 Q CB 0.244 28.979 28.738 -0.005 0.000 1.184 156 Q HN 0.642 nan 8.270 nan 0.000 0.475 157 Y N -2.280 118.005 120.300 -0.026 0.000 2.553 157 Y HA 0.247 4.797 4.550 -0.000 0.000 0.303 157 Y C 0.887 176.734 175.900 -0.088 0.000 1.194 157 Y CA 0.104 58.157 58.100 -0.077 0.000 1.305 157 Y CB 0.112 38.510 38.460 -0.104 0.000 1.045 157 Y HN -0.071 nan 8.280 nan 0.000 0.514 158 R N -0.381 120.002 120.500 -0.194 0.000 2.287 158 R HA 0.206 4.545 4.340 -0.001 0.000 0.197 158 R C 0.531 176.779 176.300 -0.088 0.000 0.900 158 R CA 0.191 56.222 56.100 -0.114 0.000 1.052 158 R CB -0.471 29.724 30.300 -0.175 0.000 1.117 158 R HN 0.044 nan 8.270 nan 0.000 0.568 159 S N 1.281 116.921 115.700 -0.100 0.000 2.561 159 S HA -0.073 4.397 4.470 -0.001 0.000 0.294 159 S C 1.275 175.848 174.600 -0.046 0.000 1.294 159 S CA 0.476 58.636 58.200 -0.067 0.000 1.055 159 S CB 0.889 64.054 63.200 -0.058 0.000 0.819 159 S HN 0.510 nan 8.310 nan 0.000 0.503 160 S N 2.232 117.909 115.700 -0.038 0.000 2.419 160 S HA -0.112 4.358 4.470 -0.001 0.000 0.233 160 S C 1.646 176.231 174.600 -0.024 0.000 1.016 160 S CA 1.218 59.401 58.200 -0.030 0.000 0.974 160 S CB -0.560 62.626 63.200 -0.025 0.000 0.786 160 S HN 0.499 nan 8.310 nan 0.000 0.492 161 V N 2.628 122.529 119.914 -0.021 0.000 2.295 161 V HA -0.137 3.983 4.120 -0.001 0.000 0.246 161 V C 3.175 179.263 176.094 -0.009 0.000 1.049 161 V CA 1.652 63.945 62.300 -0.011 0.000 1.024 161 V CB -1.626 30.193 31.823 -0.007 0.000 0.648 161 V HN 0.670 nan 8.190 nan 0.000 0.447 162 A N -0.101 122.707 122.820 -0.019 0.000 1.940 162 A HA -0.306 4.013 4.320 -0.001 0.000 0.219 162 A C 2.346 179.900 177.584 -0.049 0.000 1.176 162 A CA 2.361 54.381 52.037 -0.028 0.000 0.631 162 A CB -0.515 18.463 19.000 -0.036 0.000 0.814 162 A HN 0.567 nan 8.150 nan 0.000 0.446 163 K N -0.537 119.836 120.400 -0.045 0.000 2.057 163 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 163 K C 1.870 178.455 176.600 -0.025 0.000 1.050 163 K CA 1.351 57.609 56.287 -0.048 0.000 0.935 163 K CB -0.057 32.419 32.500 -0.041 0.000 0.715 163 K HN 0.218 nan 8.250 nan 0.000 0.439 164 K N 0.811 121.205 120.400 -0.011 0.000 2.025 164 K HA -0.098 4.222 4.320 -0.001 0.000 0.207 164 K C 2.151 178.763 176.600 0.020 0.000 1.049 164 K CA 1.303 57.592 56.287 0.002 0.000 0.933 164 K CB -0.328 32.174 32.500 0.003 0.000 0.714 164 K HN 0.274 nan 8.250 nan 0.000 0.438 165 I N 0.712 121.300 120.570 0.030 0.000 2.142 165 I HA -0.259 3.911 4.170 -0.001 0.000 0.240 165 I C 2.371 178.559 176.117 0.118 0.000 1.078 165 I CA 0.923 62.265 61.300 0.070 0.000 1.343 165 I CB -0.451 37.601 38.000 0.086 0.000 1.046 165 I HN -0.168 nan 8.210 nan 0.000 0.405 166 V N 1.209 121.168 119.914 0.075 0.000 2.287 166 V HA -0.345 3.775 4.120 -0.001 0.000 0.248 166 V C 2.750 178.900 176.094 0.092 0.000 1.053 166 V CA 2.147 64.494 62.300 0.078 0.000 1.027 166 V CB -1.073 30.630 31.823 -0.201 0.000 0.646 166 V HN 0.527 nan 8.190 nan 0.000 0.447 167 A N -0.687 122.152 122.820 0.032 0.000 1.940 167 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 167 A C 2.344 179.951 177.584 0.039 0.000 1.176 167 A CA 1.952 54.005 52.037 0.026 0.000 0.631 167 A CB -0.462 18.542 19.000 0.007 0.000 0.814 167 A HN 0.536 nan 8.150 nan 0.000 0.446 168 E N -0.314 119.914 120.200 0.045 0.000 2.047 168 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 168 E C 2.092 178.715 176.600 0.038 0.000 0.987 168 E CA 1.762 58.184 56.400 0.036 0.000 0.799 168 E CB -0.484 29.236 29.700 0.032 0.000 0.752 168 E HN 0.502 nan 8.360 nan 0.000 0.449 169 T N 1.554 116.147 114.554 0.066 0.000 2.684 169 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 169 T C 1.524 176.238 174.700 0.023 0.000 1.036 169 T CA 0.989 63.103 62.100 0.024 0.000 1.148 169 T CB -0.145 68.723 68.868 0.000 0.000 0.863 169 T HN 0.055 nan 8.240 nan 0.000 0.436 170 L N 1.811 123.083 121.223 0.082 0.000 2.675 170 L HA 0.144 4.484 4.340 -0.001 0.000 0.238 170 L C 2.240 179.130 176.870 0.032 0.000 1.155 170 L CA 0.766 55.644 54.840 0.063 0.000 0.881 170 L CB -0.891 41.222 42.059 0.090 0.000 1.008 170 L HN 0.145 nan 8.230 nan 0.000 0.443 171 Q N -0.143 119.672 119.800 0.023 0.000 2.124 171 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 171 Q C 2.292 178.297 176.000 0.010 0.000 0.977 171 Q CA 1.454 57.266 55.803 0.015 0.000 0.850 171 Q CB 0.041 28.785 28.738 0.011 0.000 0.901 171 Q HN 0.523 nan 8.270 nan 0.000 0.429 172 A N 0.970 123.792 122.820 0.004 0.000 1.865 172 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 172 A C 2.149 179.735 177.584 0.005 0.000 1.191 172 A CA 1.468 53.506 52.037 0.001 0.000 0.623 172 A CB -0.936 18.060 19.000 -0.006 0.000 0.826 172 A HN 0.416 nan 8.150 nan 0.000 0.444 173 L N -1.006 120.221 121.223 0.007 0.000 2.349 173 L HA -0.217 4.123 4.340 -0.001 0.000 0.220 173 L C 2.640 179.518 176.870 0.014 0.000 1.130 173 L CA 1.225 56.071 54.840 0.010 0.000 0.791 173 L CB -0.601 41.467 42.059 0.015 0.000 0.918 173 L HN 0.399 nan 8.230 nan 0.000 0.444 174 Q N 0.344 120.152 119.800 0.014 0.000 2.226 174 Q HA -0.117 4.223 4.340 -0.001 0.000 0.204 174 Q C 1.616 177.625 176.000 0.015 0.000 0.975 174 Q CA 1.346 57.159 55.803 0.016 0.000 0.866 174 Q CB -0.011 28.736 28.738 0.015 0.000 0.915 174 Q HN 0.393 nan 8.270 nan 0.000 0.440 175 L N -0.317 120.912 121.223 0.011 0.000 2.667 175 L HA 0.107 4.447 4.340 -0.001 0.000 0.232 175 L C 1.254 178.129 176.870 0.008 0.000 1.138 175 L CA 0.379 55.225 54.840 0.009 0.000 0.921 175 L CB 0.176 42.239 42.059 0.007 0.000 1.180 175 L HN -0.105 nan 8.230 nan 0.000 0.487 176 K N 0.125 120.530 120.400 0.008 0.000 2.211 176 K HA 0.323 4.643 4.320 -0.001 0.000 0.201 176 K C 1.541 178.144 176.600 0.005 0.000 1.052 176 K CA 0.891 57.182 56.287 0.006 0.000 0.973 176 K CB -0.089 32.414 32.500 0.006 0.000 0.766 176 K HN 0.233 nan 8.250 nan 0.000 0.466 177 G N 1.874 110.679 108.800 0.008 0.000 2.141 177 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.231 177 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.231 177 G C 0.061 174.961 174.900 0.001 0.000 0.984 177 G CA 0.238 45.340 45.100 0.003 0.000 0.660 177 G HN 0.256 nan 8.290 nan 0.000 0.525 178 L N -0.924 120.304 121.223 0.008 0.000 2.467 178 L HA 0.747 5.086 4.340 -0.001 0.000 0.270 178 L C 0.969 177.848 176.870 0.016 0.000 1.205 178 L CA 0.492 55.337 54.840 0.009 0.000 0.828 178 L CB 0.631 42.695 42.059 0.010 0.000 1.101 178 L HN 0.130 nan 8.230 nan 0.000 0.479 179 D N -1.496 118.912 120.400 0.013 0.000 2.469 179 D HA 0.124 4.764 4.640 -0.001 0.000 0.213 179 D C -0.236 176.080 176.300 0.025 0.000 1.135 179 D CA -0.015 53.999 54.000 0.024 0.000 0.834 179 D CB 0.204 41.008 40.800 0.007 0.000 1.009 179 D HN 0.600 nan 8.370 nan 0.000 0.507 180 T N 0.849 115.413 114.554 0.018 0.000 2.928 180 T HA 0.520 4.870 4.350 -0.001 0.000 0.296 180 T C -1.377 173.328 174.700 0.008 0.000 1.000 180 T CA -0.658 61.451 62.100 0.015 0.000 0.989 180 T CB 2.107 70.983 68.868 0.014 0.000 1.005 180 T HN 0.066 nan 8.240 nan 0.000 0.442 181 L N 3.989 125.216 121.223 0.007 0.000 2.406 181 L HA 0.669 5.009 4.340 -0.001 0.000 0.272 181 L C -1.303 175.561 176.870 -0.010 0.000 0.980 181 L CA -0.684 54.154 54.840 -0.002 0.000 0.831 181 L CB 1.103 43.169 42.059 0.012 0.000 1.253 181 L HN 0.683 nan 8.230 nan 0.000 0.406 182 I N 5.762 126.301 120.570 -0.052 0.000 2.342 182 I HA 0.221 4.391 4.170 -0.001 0.000 0.291 182 I C -0.090 175.988 176.117 -0.065 0.000 1.010 182 I CA -0.426 60.826 61.300 -0.079 0.000 1.308 182 I CB 1.125 39.011 38.000 -0.191 0.000 1.400 182 I HN 0.474 nan 8.210 nan 0.000 0.488 183 L N 6.932 128.162 121.223 0.012 0.000 2.384 183 L HA 0.199 4.539 4.340 -0.001 0.000 0.258 183 L C 1.250 178.115 176.870 -0.009 0.000 1.266 183 L CA -0.197 54.711 54.840 0.113 0.000 1.162 183 L CB -0.163 41.983 42.059 0.145 0.000 1.375 183 L HN 0.795 nan 8.230 nan 0.000 0.420 184 G N 1.370 110.098 108.800 -0.121 0.000 3.392 184 G HA2 0.175 4.135 3.960 -0.001 0.000 0.247 184 G HA3 0.175 4.135 3.960 -0.001 0.000 0.247 184 G C -0.128 174.633 174.900 -0.230 0.000 1.161 184 G CA -0.056 44.947 45.100 -0.162 0.000 1.739 184 G HN 0.599 nan 8.290 nan 0.000 0.619 185 C N 0.365 119.415 119.300 -0.417 0.000 3.046 185 C HA 0.447 4.907 4.460 -0.001 0.000 0.388 185 C C 1.844 176.663 174.990 -0.284 0.000 1.041 185 C CA 0.149 58.848 59.018 -0.532 0.000 1.241 185 C CB 0.654 27.621 27.740 -1.287 0.000 1.638 185 C HN 0.592 nan 8.230 nan 0.000 0.539 186 T N 1.208 115.737 114.554 -0.042 0.000 2.778 186 T HA -0.244 4.106 4.350 -0.001 0.000 0.269 186 T C 1.198 175.944 174.700 0.076 0.000 1.050 186 T CA 2.409 64.539 62.100 0.051 0.000 1.137 186 T CB -0.476 68.458 68.868 0.109 0.000 0.860 186 T HN 0.921 nan 8.240 nan 0.000 0.468 187 H N 0.154 119.224 119.070 -0.000 0.000 2.395 187 H HA 0.123 4.678 4.556 -0.001 0.000 0.299 187 H C 1.951 177.370 175.328 0.150 0.000 1.070 187 H CA 1.311 57.422 56.048 0.105 0.000 1.356 187 H CB -0.682 29.227 29.762 0.245 0.000 1.401 187 H HN 0.374 nan 8.280 nan 0.000 0.524 188 Y N -0.049 120.302 120.300 0.084 0.000 2.298 188 Y HA -0.108 4.441 4.550 -0.000 0.000 0.287 188 Y C -0.626 175.202 175.900 -0.121 0.000 1.164 188 Y CA 0.299 58.391 58.100 -0.013 0.000 1.229 188 Y CB -1.884 36.606 38.460 0.050 0.000 0.977 188 Y HN 0.329 nan 8.280 nan 0.000 0.538 189 P HA -0.152 nan 4.420 nan 0.000 0.218 189 P C 1.528 178.696 177.300 -0.220 0.000 1.148 189 P CA 1.405 64.450 63.100 -0.092 0.000 0.822 189 P CB -0.149 31.485 31.700 -0.109 0.000 0.784 190 L N -2.050 118.951 121.223 -0.370 0.000 2.465 190 L HA -0.038 4.301 4.340 -0.001 0.000 0.224 190 L C 1.852 178.432 176.870 -0.483 0.000 1.145 190 L CA 0.778 55.232 54.840 -0.642 0.000 0.834 190 L CB -0.397 40.943 42.059 -1.198 0.000 0.944 190 L HN 0.003 nan 8.230 nan 0.000 0.451 191 L N -1.307 119.739 121.223 -0.296 0.000 2.693 191 L HA 0.111 4.451 4.340 -0.001 0.000 0.235 191 L C 2.349 179.103 176.870 -0.193 0.000 1.127 191 L CA -0.035 54.657 54.840 -0.247 0.000 0.914 191 L CB -0.058 41.775 42.059 -0.378 0.000 1.193 191 L HN 0.155 nan 8.230 nan 0.000 0.502 192 R N 1.449 121.860 120.500 -0.148 0.000 2.112 192 R HA -0.214 4.126 4.340 -0.001 0.000 0.242 192 R C -0.580 175.665 176.300 -0.090 0.000 1.137 192 R CA 2.191 58.231 56.100 -0.100 0.000 0.944 192 R CB -1.014 29.240 30.300 -0.077 0.000 0.857 192 R HN 0.186 nan 8.270 nan 0.000 0.435 193 P HA -0.152 nan 4.420 nan 0.000 0.215 193 P C 1.364 178.622 177.300 -0.070 0.000 1.157 193 P CA 1.311 64.372 63.100 -0.064 0.000 0.874 193 P CB 0.009 31.679 31.700 -0.051 0.000 0.790 194 V N -0.548 119.312 119.914 -0.089 0.000 2.358 194 V HA -0.217 3.903 4.120 -0.001 0.000 0.246 194 V C 2.363 178.391 176.094 -0.111 0.000 1.047 194 V CA 1.589 63.830 62.300 -0.099 0.000 1.035 194 V CB -1.126 30.621 31.823 -0.126 0.000 0.658 194 V HN 0.049 nan 8.190 nan 0.000 0.452 195 I N -0.103 120.381 120.570 -0.143 0.000 2.286 195 I HA -0.292 3.878 4.170 -0.001 0.000 0.248 195 I C 2.653 178.731 176.117 -0.065 0.000 1.115 195 I CA 1.614 62.841 61.300 -0.122 0.000 1.392 195 I CB -0.331 37.586 38.000 -0.137 0.000 1.065 195 I HN 0.348 nan 8.210 nan 0.000 0.418 196 Q N 1.541 121.305 119.800 -0.059 0.000 2.050 196 Q HA -0.264 4.076 4.340 -0.001 0.000 0.202 196 Q C 1.870 177.846 176.000 -0.040 0.000 0.980 196 Q CA 2.295 58.074 55.803 -0.041 0.000 0.840 196 Q CB -0.402 28.312 28.738 -0.040 0.000 0.898 196 Q HN 0.446 nan 8.270 nan 0.000 0.424 197 N N -1.154 117.518 118.700 -0.046 0.000 2.166 197 N HA -0.127 4.613 4.740 -0.001 0.000 0.186 197 N C 1.375 176.863 175.510 -0.037 0.000 1.019 197 N CA 1.451 54.476 53.050 -0.042 0.000 0.856 197 N CB -0.105 38.357 38.487 -0.043 0.000 0.993 197 N HN 0.171 nan 8.380 nan 0.000 0.426 198 V N 0.238 120.129 119.914 -0.037 0.000 2.548 198 V HA -0.102 4.018 4.120 -0.001 0.000 0.249 198 V C 2.057 178.143 176.094 -0.014 0.000 1.055 198 V CA 1.154 63.439 62.300 -0.025 0.000 1.065 198 V CB -0.356 31.452 31.823 -0.025 0.000 0.681 198 V HN 0.426 nan 8.190 nan 0.000 0.462 199 M N -0.941 118.650 119.600 -0.014 0.000 2.476 199 M HA 0.303 4.783 4.480 -0.001 0.000 0.262 199 M C 1.154 177.453 176.300 -0.003 0.000 1.111 199 M CA 1.146 56.446 55.300 -0.000 0.000 1.127 199 M CB -0.585 32.018 32.600 0.005 0.000 1.376 199 M HN 0.492 nan 8.290 nan 0.000 0.465 200 G N 0.434 109.219 108.800 -0.024 0.000 2.655 200 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.680 200 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.680 200 G C 0.390 175.250 174.900 -0.066 0.000 1.302 200 G CA 0.035 45.102 45.100 -0.054 0.000 0.872 200 G HN 0.361 nan 8.290 nan 0.000 0.540 201 S N -1.126 114.491 115.700 -0.137 0.000 2.561 201 S HA 0.021 4.491 4.470 -0.001 0.000 0.225 201 S C 1.406 175.959 174.600 -0.078 0.000 0.977 201 S CA 1.538 59.663 58.200 -0.125 0.000 0.926 201 S CB -0.139 62.968 63.200 -0.156 0.000 0.769 201 S HN 0.729 nan 8.310 nan 0.000 0.533 202 H N 0.602 119.669 119.070 -0.005 0.000 2.551 202 H HA 0.380 4.936 4.556 -0.001 0.000 0.266 202 H C 0.116 175.442 175.328 -0.003 0.000 0.964 202 H CA -0.002 56.044 56.048 -0.003 0.000 1.180 202 H CB 0.150 29.911 29.762 -0.002 0.000 1.408 202 H HN 0.288 nan 8.280 nan 0.000 0.563 203 V N 2.045 122.021 119.914 0.103 0.000 2.394 203 V HA 0.166 4.285 4.120 -0.001 0.000 0.282 203 V C 0.488 176.602 176.094 0.033 0.000 1.031 203 V CA -0.533 61.803 62.300 0.060 0.000 0.881 203 V CB 1.730 33.579 31.823 0.043 0.000 0.982 203 V HN 0.097 nan 8.190 nan 0.000 0.451 204 T N 6.859 121.430 114.554 0.030 0.000 2.767 204 T HA 0.552 4.902 4.350 -0.001 0.000 0.288 204 T C -0.164 174.545 174.700 0.015 0.000 0.963 204 T CA -0.202 61.910 62.100 0.020 0.000 1.019 204 T CB 0.462 69.342 68.868 0.020 0.000 0.923 204 T HN 0.355 nan 8.240 nan 0.000 0.468 205 L N 4.382 125.611 121.223 0.010 0.000 2.289 205 L HA 0.508 4.848 4.340 -0.001 0.000 0.285 205 L C -0.177 176.700 176.870 0.012 0.000 1.049 205 L CA -1.050 53.797 54.840 0.010 0.000 0.804 205 L CB 0.944 43.006 42.059 0.005 0.000 1.195 205 L HN 0.365 nan 8.230 nan 0.000 0.428 206 I N 2.701 123.280 120.570 0.015 0.000 2.321 206 I HA 0.145 4.315 4.170 -0.001 0.000 0.291 206 I C 0.001 176.133 176.117 0.025 0.000 0.998 206 I CA -0.104 61.209 61.300 0.021 0.000 1.227 206 I CB 1.475 39.491 38.000 0.027 0.000 1.368 206 I HN 0.570 nan 8.210 nan 0.000 0.466 207 D N 4.875 125.289 120.400 0.023 0.000 2.479 207 D HA 0.139 4.778 4.640 -0.001 0.000 0.218 207 D C 1.000 177.320 176.300 0.032 0.000 1.131 207 D CA 0.021 54.035 54.000 0.022 0.000 0.916 207 D CB 0.976 41.779 40.800 0.007 0.000 1.022 207 D HN 0.394 nan 8.370 nan 0.000 0.515 208 S N 2.026 117.755 115.700 0.048 0.000 2.392 208 S HA -0.174 4.296 4.470 -0.001 0.000 0.232 208 S C 1.883 176.510 174.600 0.045 0.000 1.041 208 S CA 1.505 59.745 58.200 0.068 0.000 1.026 208 S CB -0.025 63.243 63.200 0.114 0.000 0.845 208 S HN 0.725 nan 8.310 nan 0.000 0.465 209 G N 0.880 109.698 108.800 0.030 0.000 2.421 209 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.216 209 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.216 209 G C 1.568 176.480 174.900 0.019 0.000 1.171 209 G CA 0.919 46.033 45.100 0.023 0.000 0.775 209 G HN 0.597 nan 8.290 nan 0.000 0.543 210 A N 0.668 123.496 122.820 0.014 0.000 1.898 210 A HA 0.007 4.326 4.320 -0.001 0.000 0.216 210 A C 2.245 179.839 177.584 0.017 0.000 1.181 210 A CA 1.902 53.946 52.037 0.012 0.000 0.620 210 A CB -0.280 18.724 19.000 0.006 0.000 0.819 210 A HN 0.281 nan 8.150 nan 0.000 0.442 211 E N -0.217 119.996 120.200 0.023 0.000 2.106 211 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 211 E C 2.069 178.683 176.600 0.023 0.000 0.984 211 E CA 1.643 58.058 56.400 0.025 0.000 0.806 211 E CB -0.884 28.836 29.700 0.033 0.000 0.750 211 E HN 0.590 nan 8.360 nan 0.000 0.458 212 T N 1.136 115.705 114.554 0.025 0.000 2.777 212 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 212 T C 2.123 176.836 174.700 0.022 0.000 1.040 212 T CA 0.949 63.062 62.100 0.021 0.000 1.141 212 T CB -0.147 68.733 68.868 0.020 0.000 0.868 212 T HN -0.028 nan 8.240 nan 0.000 0.444 213 V N 1.390 121.317 119.914 0.023 0.000 2.515 213 V HA -0.054 4.066 4.120 -0.001 0.000 0.250 213 V C 2.779 178.889 176.094 0.027 0.000 1.058 213 V CA 1.784 64.099 62.300 0.025 0.000 1.064 213 V CB -1.135 30.700 31.823 0.021 0.000 0.675 213 V HN 0.594 nan 8.190 nan 0.000 0.461 214 G N -0.691 108.123 108.800 0.024 0.000 2.443 214 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.219 214 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.219 214 G C 1.498 176.414 174.900 0.027 0.000 1.131 214 G CA 0.876 45.991 45.100 0.024 0.000 0.775 214 G HN 0.594 nan 8.290 nan 0.000 0.547 215 E N 0.035 120.250 120.200 0.025 0.000 2.046 215 E HA -0.074 4.276 4.350 -0.001 0.000 0.190 215 E C 2.572 179.198 176.600 0.043 0.000 0.982 215 E CA 0.822 57.237 56.400 0.026 0.000 0.800 215 E CB -0.091 29.619 29.700 0.018 0.000 0.756 215 E HN 0.180 nan 8.360 nan 0.000 0.449 216 V N 0.978 120.920 119.914 0.046 0.000 2.380 216 V HA -0.288 3.832 4.120 -0.001 0.000 0.251 216 V C 2.516 178.655 176.094 0.074 0.000 1.063 216 V CA 1.965 64.303 62.300 0.063 0.000 1.055 216 V CB -0.687 31.166 31.823 0.050 0.000 0.657 216 V HN 0.342 nan 8.190 nan 0.000 0.455 217 S N -0.704 115.031 115.700 0.058 0.000 2.356 217 S HA -0.228 4.242 4.470 -0.001 0.000 0.223 217 S C 1.994 176.634 174.600 0.067 0.000 1.032 217 S CA 2.087 60.323 58.200 0.059 0.000 1.005 217 S CB -0.262 62.965 63.200 0.045 0.000 0.867 217 S HN 0.543 nan 8.310 nan 0.000 0.449 218 M N 0.558 120.193 119.600 0.058 0.000 2.175 218 M HA -0.020 4.460 4.480 -0.001 0.000 0.264 218 M C 2.094 178.450 176.300 0.093 0.000 1.063 218 M CA 1.238 56.574 55.300 0.060 0.000 1.119 218 M CB -0.494 32.127 32.600 0.034 0.000 1.377 218 M HN 0.314 nan 8.290 nan 0.000 0.415 219 L N 0.010 121.299 121.223 0.109 0.000 2.141 219 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 219 L C 2.313 179.342 176.870 0.266 0.000 1.094 219 L CA 0.815 55.770 54.840 0.192 0.000 0.763 219 L CB -0.545 41.650 42.059 0.227 0.000 0.908 219 L HN 0.340 nan 8.230 nan 0.000 0.437 220 L N -0.531 120.802 121.223 0.185 0.000 2.017 220 L HA -0.233 4.106 4.340 -0.001 0.000 0.208 220 L C 2.211 179.168 176.870 0.144 0.000 1.073 220 L CA 1.211 56.154 54.840 0.171 0.000 0.745 220 L CB -0.619 41.511 42.059 0.119 0.000 0.894 220 L HN 0.271 nan 8.230 nan 0.000 0.432 221 D N -1.031 119.431 120.400 0.104 0.000 2.144 221 D HA -0.209 4.431 4.640 -0.001 0.000 0.200 221 D C 1.908 178.216 176.300 0.014 0.000 0.978 221 D CA 1.119 55.153 54.000 0.056 0.000 0.833 221 D CB -0.201 40.626 40.800 0.044 0.000 0.961 221 D HN 0.261 nan 8.370 nan 0.000 0.470 222 Y N 0.364 120.613 120.300 -0.084 0.000 2.097 222 Y HA -0.219 4.331 4.550 -0.001 0.000 0.282 222 Y C 1.862 177.587 175.900 -0.292 0.000 1.152 222 Y CA 1.617 59.573 58.100 -0.239 0.000 1.136 222 Y CB -0.498 37.718 38.460 -0.406 0.000 0.975 222 Y HN -0.111 nan 8.280 nan 0.000 0.498 223 F N 0.382 120.395 119.950 0.104 0.000 2.811 223 F HA 0.056 4.583 4.527 -0.001 0.000 0.301 223 F C 0.565 176.353 175.800 -0.020 0.000 1.151 223 F CA 0.889 58.911 58.000 0.036 0.000 1.412 223 F CB -0.289 38.776 39.000 0.108 0.000 1.113 223 F HN -0.012 nan 8.300 nan 0.000 0.579 224 D N 1.461 121.914 120.400 0.088 0.000 2.927 224 D HA -0.232 4.408 4.640 -0.001 0.000 0.236 224 D C 0.170 176.521 176.300 0.086 0.000 1.163 224 D CA 0.816 54.846 54.000 0.050 0.000 0.801 224 D CB -1.009 39.787 40.800 -0.006 0.000 0.975 224 D HN 0.602 nan 8.370 nan 0.000 0.413 225 I N -2.319 118.319 120.570 0.113 0.000 3.817 225 I HA 0.545 4.715 4.170 -0.001 0.000 0.322 225 I C 0.464 176.636 176.117 0.092 0.000 1.512 225 I CA -0.699 60.658 61.300 0.095 0.000 1.066 225 I CB 0.330 38.394 38.000 0.106 0.000 1.336 225 I HN 0.205 nan 8.210 nan 0.000 0.539 226 A N 1.302 124.174 122.820 0.087 0.000 2.450 226 A HA 0.227 4.547 4.320 -0.001 0.000 0.255 226 A C -0.086 177.558 177.584 0.098 0.000 1.096 226 A CA 0.059 52.155 52.037 0.098 0.000 0.778 226 A CB -0.305 18.744 19.000 0.082 0.000 1.031 226 A HN 0.640 nan 8.150 nan 0.000 0.494 227 H N 2.147 121.242 119.070 0.042 0.000 3.034 227 H HA 0.236 4.792 4.556 -0.000 0.000 0.324 227 H C 1.234 176.581 175.328 0.031 0.000 1.015 227 H CA 1.246 57.316 56.048 0.036 0.000 1.429 227 H CB 0.484 30.270 29.762 0.040 0.000 1.429 227 H HN 0.844 nan 8.280 nan 0.000 0.585 228 T N 3.722 118.081 114.554 -0.325 0.000 2.939 228 T HA 0.003 4.352 4.350 -0.001 0.000 0.319 228 T C -1.717 173.005 174.700 0.036 0.000 1.082 228 T CA -0.973 61.040 62.100 -0.146 0.000 1.133 228 T CB 0.828 69.574 68.868 -0.204 0.000 1.019 228 T HN 0.603 nan 8.240 nan 0.000 0.548 229 P HA 0.138 nan 4.420 nan 0.000 0.255 229 P C 0.512 177.850 177.300 0.063 0.000 1.301 229 P CA 0.350 63.496 63.100 0.076 0.000 0.817 229 P CB 0.125 31.854 31.700 0.048 0.000 1.259 230 E N -0.509 119.719 120.200 0.046 0.000 2.940 230 E HA 0.403 4.753 4.350 -0.001 0.000 0.203 230 E C 0.215 176.828 176.600 0.022 0.000 0.995 230 E CA 0.217 56.629 56.400 0.019 0.000 1.396 230 E CB 0.589 30.285 29.700 -0.007 0.000 1.310 230 E HN 0.002 nan 8.360 nan 0.000 0.613 231 A N 0.243 123.074 122.820 0.018 0.000 2.429 231 A HA 0.472 4.792 4.320 -0.001 0.000 0.295 231 A C -2.798 174.819 177.584 0.055 0.000 1.032 231 A CA -0.722 51.349 52.037 0.056 0.000 0.572 231 A CB 0.320 19.343 19.000 0.039 0.000 1.487 231 A HN 0.164 nan 8.150 nan 0.000 0.632 232 P HA 0.701 nan 4.420 nan 0.000 0.288 232 P C -0.782 176.613 177.300 0.158 0.000 1.300 232 P CA -0.169 62.999 63.100 0.112 0.000 0.910 232 P CB 1.738 33.471 31.700 0.056 0.000 1.256 233 T N -1.337 113.270 114.554 0.088 0.000 2.938 233 T HA 0.581 4.931 4.350 -0.001 0.000 0.285 233 T C 0.038 174.720 174.700 -0.029 0.000 1.028 233 T CA -0.656 61.447 62.100 0.004 0.000 1.005 233 T CB 1.150 69.944 68.868 -0.124 0.000 1.157 233 T HN 0.387 nan 8.240 nan 0.000 0.550 234 Q N -0.350 119.408 119.800 -0.070 0.000 2.712 234 Q HA 0.544 4.884 4.340 -0.001 0.000 0.267 234 Q C -2.687 173.230 176.000 -0.139 0.000 1.062 234 Q CA -2.187 53.577 55.803 -0.066 0.000 0.888 234 Q CB 0.165 28.889 28.738 -0.024 0.000 1.374 234 Q HN 0.401 nan 8.270 nan 0.000 0.498 235 P HA 0.036 nan 4.420 nan 0.000 0.271 235 P C -1.074 176.167 177.300 -0.099 0.000 1.216 235 P CA 0.053 63.084 63.100 -0.116 0.000 0.776 235 P CB 0.427 32.118 31.700 -0.016 0.000 0.881 236 H N 1.247 120.353 119.070 0.061 0.000 2.757 236 H HA 0.173 4.728 4.556 -0.001 0.000 0.370 236 H C 0.227 175.545 175.328 -0.016 0.000 1.172 236 H CA 0.505 56.548 56.048 -0.008 0.000 1.426 236 H CB 0.546 30.323 29.762 0.026 0.000 1.438 236 H HN 0.452 nan 8.280 nan 0.000 0.612 237 E N 1.331 121.475 120.200 -0.093 0.000 2.199 237 E HA 0.298 4.648 4.350 -0.001 0.000 0.265 237 E C -0.982 175.315 176.600 -0.506 0.000 0.882 237 E CA -0.463 55.820 56.400 -0.196 0.000 0.759 237 E CB 1.238 30.863 29.700 -0.124 0.000 1.148 237 E HN 0.256 nan 8.360 nan 0.000 0.412 238 F N 2.426 122.129 119.950 -0.411 0.000 2.426 238 F HA 0.412 4.939 4.527 -0.000 0.000 0.348 238 F C -0.596 174.832 175.800 -0.620 0.000 1.124 238 F CA -0.655 57.145 58.000 -0.334 0.000 1.008 238 F CB 0.710 39.615 39.000 -0.157 0.000 1.139 238 F HN 0.377 nan 8.300 nan 0.000 0.452 239 Y N 0.545 120.822 120.300 -0.038 0.000 2.485 239 Y HA 0.656 5.206 4.550 -0.000 0.000 0.345 239 Y C 0.295 175.993 175.900 -0.337 0.000 0.998 239 Y CA -0.946 57.050 58.100 -0.173 0.000 1.059 239 Y CB 2.602 40.977 38.460 -0.141 0.000 1.234 239 Y HN 0.548 nan 8.280 nan 0.000 0.461 240 T N -0.926 113.523 114.554 -0.174 0.000 2.894 240 T HA 0.266 4.616 4.350 -0.001 0.000 0.309 240 T C 0.434 175.060 174.700 -0.124 0.000 1.208 240 T CA -0.237 61.740 62.100 -0.204 0.000 1.016 240 T CB 1.235 69.919 68.868 -0.307 0.000 1.192 240 T HN 0.750 nan 8.240 nan 0.000 0.491 241 T N 0.139 114.637 114.554 -0.093 0.000 3.081 241 T HA 0.424 4.774 4.350 -0.001 0.000 0.250 241 T C 0.993 175.683 174.700 -0.017 0.000 1.100 241 T CA 0.332 62.382 62.100 -0.084 0.000 1.038 241 T CB 0.007 68.804 68.868 -0.118 0.000 0.962 241 T HN 0.764 nan 8.240 nan 0.000 0.516 242 G N 0.675 109.485 108.800 0.017 0.000 3.016 242 G HA2 0.495 4.455 3.960 -0.001 0.000 0.270 242 G HA3 0.495 4.455 3.960 -0.001 0.000 0.270 242 G C -0.735 174.197 174.900 0.054 0.000 1.352 242 G CA -0.793 44.336 45.100 0.049 0.000 1.060 242 G HN 0.185 nan 8.290 nan 0.000 0.538 243 S N -0.592 115.146 115.700 0.065 0.000 2.673 243 S HA 0.231 4.700 4.470 -0.001 0.000 0.308 243 S C 1.607 176.258 174.600 0.086 0.000 1.246 243 S CA 0.395 58.633 58.200 0.062 0.000 1.077 243 S CB 0.372 63.605 63.200 0.055 0.000 0.814 243 S HN 1.118 nan 8.310 nan 0.000 0.503 244 A N 5.347 128.201 122.820 0.056 0.000 2.014 244 A HA 0.004 4.323 4.320 -0.001 0.000 0.218 244 A C 2.068 179.702 177.584 0.083 0.000 1.163 244 A CA 1.341 53.410 52.037 0.053 0.000 0.652 244 A CB -0.367 18.641 19.000 0.013 0.000 0.808 244 A HN 0.904 nan 8.150 nan 0.000 0.449 245 K N -0.090 120.343 120.400 0.055 0.000 1.985 245 K HA -0.211 4.109 4.320 -0.001 0.000 0.210 245 K C 2.167 178.788 176.600 0.035 0.000 1.047 245 K CA 2.034 58.342 56.287 0.035 0.000 0.932 245 K CB -0.335 32.177 32.500 0.020 0.000 0.716 245 K HN 0.492 nan 8.250 nan 0.000 0.439 246 M N -0.322 119.301 119.600 0.039 0.000 2.202 246 M HA -0.099 4.381 4.480 -0.001 0.000 0.262 246 M C 1.825 178.118 176.300 -0.012 0.000 1.063 246 M CA 1.646 56.950 55.300 0.006 0.000 1.097 246 M CB -0.708 31.900 32.600 0.013 0.000 1.382 246 M HN 0.204 nan 8.290 nan 0.000 0.413 247 F N 1.213 121.113 119.950 -0.084 0.000 2.084 247 F HA -0.087 4.440 4.527 -0.000 0.000 0.296 247 F C 2.046 177.747 175.800 -0.165 0.000 1.111 247 F CA 2.053 59.984 58.000 -0.114 0.000 1.224 247 F CB -0.236 38.732 39.000 -0.053 0.000 0.991 247 F HN 0.252 nan 8.300 nan 0.000 0.471 248 E N -0.127 120.174 120.200 0.168 0.000 2.333 248 E HA -0.215 4.135 4.350 -0.001 0.000 0.200 248 E C 1.932 178.463 176.600 -0.115 0.000 1.010 248 E CA 1.047 57.455 56.400 0.013 0.000 0.841 248 E CB -0.091 29.607 29.700 -0.003 0.000 0.757 248 E HN 0.495 nan 8.360 nan 0.000 0.508 249 E N 0.491 120.610 120.200 -0.136 0.000 2.021 249 E HA -0.094 4.256 4.350 -0.001 0.000 0.189 249 E C 2.141 178.572 176.600 -0.282 0.000 0.980 249 E CA 0.506 56.807 56.400 -0.164 0.000 0.803 249 E CB -0.181 29.444 29.700 -0.125 0.000 0.766 249 E HN 0.216 nan 8.360 nan 0.000 0.449 250 I N 1.588 121.895 120.570 -0.438 0.000 2.335 250 I HA -0.221 3.948 4.170 -0.001 0.000 0.251 250 I C 2.297 177.936 176.117 -0.797 0.000 1.129 250 I CA 1.017 61.865 61.300 -0.752 0.000 1.402 250 I CB -1.360 36.059 38.000 -0.968 0.000 1.069 250 I HN -0.048 nan 8.210 nan 0.000 0.424 251 A N 0.229 122.681 122.820 -0.612 0.000 1.855 251 A HA -0.141 4.179 4.320 -0.001 0.000 0.215 251 A C 2.558 179.993 177.584 -0.250 0.000 1.191 251 A CA 1.932 53.697 52.037 -0.452 0.000 0.613 251 A CB -0.727 18.033 19.000 -0.400 0.000 0.829 251 A HN 0.395 nan 8.150 nan 0.000 0.442 252 S N -0.475 115.102 115.700 -0.205 0.000 2.428 252 S HA -0.072 4.398 4.470 -0.001 0.000 0.230 252 S C 2.081 176.659 174.600 -0.036 0.000 1.014 252 S CA 1.146 59.281 58.200 -0.109 0.000 0.957 252 S CB -0.187 62.955 63.200 -0.097 0.000 0.784 252 S HN 0.642 nan 8.310 nan 0.000 0.499 253 S N -0.727 114.939 115.700 -0.056 0.000 2.555 253 S HA -0.007 4.463 4.470 -0.001 0.000 0.230 253 S C 0.825 175.657 174.600 0.387 0.000 0.978 253 S CA 0.533 58.782 58.200 0.082 0.000 0.934 253 S CB -0.146 63.057 63.200 0.005 0.000 0.766 253 S HN 0.649 nan 8.310 nan 0.000 0.533 254 W N 0.131 121.377 121.300 -0.091 0.000 4.271 254 W HA 0.461 5.120 4.660 -0.001 0.000 0.208 254 W C 1.541 178.010 176.519 -0.084 0.000 0.940 254 W CA -0.381 56.912 57.345 -0.087 0.000 2.040 254 W CB -0.840 28.540 29.460 -0.134 0.000 0.875 254 W HN 0.101 nan 8.180 nan 0.000 0.877 255 L N 0.980 122.290 121.223 0.145 0.000 2.465 255 L HA 0.119 4.458 4.340 -0.001 0.000 0.224 255 L C 2.113 179.006 176.870 0.039 0.000 1.145 255 L CA 1.288 56.164 54.840 0.060 0.000 0.834 255 L CB -1.034 41.035 42.059 0.018 0.000 0.944 255 L HN 0.348 nan 8.230 nan 0.000 0.451 256 G N 0.706 109.532 108.800 0.042 0.000 2.609 256 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.235 256 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.235 256 G C 0.451 175.353 174.900 0.003 0.000 1.177 256 G CA 0.397 45.512 45.100 0.026 0.000 0.707 256 G HN 0.281 nan 8.290 nan 0.000 0.513 257 I N 2.805 123.374 120.570 -0.003 0.000 2.996 257 I HA 0.223 4.393 4.170 -0.001 0.000 0.311 257 I C 0.558 176.651 176.117 -0.040 0.000 1.219 257 I CA 0.196 61.488 61.300 -0.012 0.000 1.452 257 I CB 0.311 38.307 38.000 -0.007 0.000 1.319 257 I HN 0.451 nan 8.210 nan 0.000 0.564 258 E N 6.078 126.261 120.200 -0.029 0.000 2.242 258 E HA 0.291 4.640 4.350 -0.001 0.000 0.275 258 E C 0.187 176.761 176.600 -0.045 0.000 1.002 258 E CA -0.464 55.914 56.400 -0.036 0.000 0.841 258 E CB 0.634 30.322 29.700 -0.020 0.000 1.109 258 E HN 0.674 nan 8.360 nan 0.000 0.394 259 N N 0.531 119.200 118.700 -0.052 0.000 2.782 259 N HA -0.208 4.531 4.740 -0.001 0.000 0.251 259 N C -0.585 174.881 175.510 -0.075 0.000 1.101 259 N CA 0.381 53.401 53.050 -0.051 0.000 0.764 259 N CB -1.383 37.086 38.487 -0.030 0.000 1.122 259 N HN 0.485 nan 8.380 nan 0.000 0.561 260 L N 0.682 121.829 121.223 -0.127 0.000 2.615 260 L HA 0.012 4.352 4.340 -0.001 0.000 0.271 260 L C 0.720 177.483 176.870 -0.178 0.000 1.183 260 L CA 0.405 55.111 54.840 -0.223 0.000 0.933 260 L CB 0.248 42.059 42.059 -0.413 0.000 1.199 260 L HN 0.123 nan 8.230 nan 0.000 0.487 261 K N 5.127 125.457 120.400 -0.117 0.000 2.183 261 K HA 0.660 4.980 4.320 -0.001 0.000 0.274 261 K C -0.848 175.719 176.600 -0.056 0.000 1.009 261 K CA -0.480 55.770 56.287 -0.061 0.000 0.888 261 K CB 1.288 33.775 32.500 -0.021 0.000 1.078 261 K HN 0.710 nan 8.250 nan 0.000 0.459 262 A N 3.922 126.712 122.820 -0.050 0.000 2.384 262 A HA 0.459 4.778 4.320 -0.001 0.000 0.312 262 A C -1.310 176.239 177.584 -0.058 0.000 1.113 262 A CA -0.774 51.214 52.037 -0.082 0.000 0.779 262 A CB 1.391 20.308 19.000 -0.138 0.000 1.307 262 A HN 0.777 nan 8.150 nan 0.000 0.436 263 Q N 0.538 120.304 119.800 -0.057 0.000 2.353 263 Q HA 0.431 4.770 4.340 -0.001 0.000 0.268 263 Q C -0.911 175.141 176.000 0.088 0.000 1.045 263 Q CA -0.535 55.311 55.803 0.072 0.000 0.811 263 Q CB 2.502 31.374 28.738 0.224 0.000 1.305 263 Q HN 0.790 nan 8.270 nan 0.000 0.447 264 Q N 2.023 121.860 119.800 0.062 0.000 2.259 264 Q HA 0.535 4.874 4.340 -0.001 0.000 0.246 264 Q C -0.957 175.075 176.000 0.052 0.000 0.920 264 Q CA -0.371 55.450 55.803 0.031 0.000 0.895 264 Q CB 0.746 29.501 28.738 0.027 0.000 1.220 264 Q HN 0.580 nan 8.270 nan 0.000 0.439 265 I N -1.484 119.083 120.570 -0.006 0.000 3.279 265 I HA 0.475 4.645 4.170 -0.001 0.000 0.315 265 I C -1.459 174.656 176.117 -0.004 0.000 1.225 265 I CA -0.972 60.324 61.300 -0.007 0.000 0.947 265 I CB 1.851 39.772 38.000 -0.132 0.000 1.293 265 I HN 0.602 nan 8.210 nan 0.000 0.468 266 H N 0.876 119.911 119.070 -0.058 0.000 2.489 266 H HA 0.725 5.280 4.556 -0.001 0.000 0.343 266 H C -0.673 174.625 175.328 -0.051 0.000 1.086 266 H CA -0.507 55.506 56.048 -0.057 0.000 1.198 266 H CB 1.563 31.314 29.762 -0.019 0.000 1.490 266 H HN 0.689 nan 8.280 nan 0.000 0.504 267 L N 2.537 123.453 121.223 -0.512 0.000 2.370 267 L HA 0.398 4.738 4.340 -0.001 0.000 0.191 267 L C 1.573 178.248 176.870 -0.327 0.000 1.203 267 L CA 0.943 55.594 54.840 -0.315 0.000 0.825 267 L CB -0.177 41.706 42.059 -0.294 0.000 1.048 267 L HN 0.803 nan 8.230 nan 0.000 0.487 268 G N -2.028 106.502 108.800 -0.450 0.000 3.680 268 G HA2 0.467 4.426 3.960 -0.001 0.000 0.211 268 G HA3 0.467 4.426 3.960 -0.001 0.000 0.211 268 G C 0.089 174.869 174.900 -0.200 0.000 1.509 268 G CA 0.574 45.537 45.100 -0.229 0.000 0.868 268 G HN 0.567 nan 8.290 nan 0.000 0.759 269 G N 0.000 108.656 108.800 -0.241 0.000 5.446 269 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 269 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 269 G CA 0.000 nan 45.100 nan 0.000 0.502 269 G HN 0.000 nan 8.290 nan 0.000 0.925