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_A 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 0.000 174.599 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 3 N N 1.630 120.323 118.700 -0.013 0.000 2.381 3 N HA 0.026 4.765 4.740 -0.001 0.000 0.182 3 N C 1.041 176.539 175.510 -0.020 0.000 1.025 3 N CA 0.969 54.014 53.050 -0.009 0.000 0.888 3 N CB -0.237 38.233 38.487 -0.028 0.000 0.965 3 N HN 0.503 nan 8.380 nan 0.000 0.438 4 Q N 0.728 120.491 119.800 -0.060 0.000 2.444 4 Q HA 0.091 4.431 4.340 -0.001 0.000 0.206 4 Q C 0.112 176.182 176.000 0.116 0.000 0.948 4 Q CA 0.332 56.103 55.803 -0.053 0.000 0.946 4 Q CB 0.135 28.798 28.738 -0.124 0.000 1.027 4 Q HN 0.375 nan 8.270 nan 0.000 0.513 5 E N 0.939 121.179 120.200 0.068 0.000 2.408 5 E HA 0.290 4.640 4.350 -0.001 0.000 0.259 5 E C -0.164 176.489 176.600 0.089 0.000 1.110 5 E CA -0.035 56.402 56.400 0.062 0.000 0.929 5 E CB 0.689 30.405 29.700 0.027 0.000 0.971 5 E HN 0.133 nan 8.360 nan 0.000 0.438 6 A N 2.271 125.131 122.820 0.066 0.000 2.296 6 A HA 0.439 4.758 4.320 -0.001 0.000 0.264 6 A C 0.248 177.857 177.584 0.043 0.000 1.097 6 A CA -0.382 51.694 52.037 0.065 0.000 0.811 6 A CB 0.326 19.360 19.000 0.057 0.000 1.072 6 A HN 0.543 nan 8.150 nan 0.000 0.495 7 I N 0.761 121.356 120.570 0.040 0.000 2.336 7 I HA 0.429 4.599 4.170 -0.001 0.000 0.292 7 I C 0.810 176.937 176.117 0.016 0.000 0.991 7 I CA -0.254 61.060 61.300 0.023 0.000 1.227 7 I CB 1.638 39.653 38.000 0.024 0.000 1.366 7 I HN 0.678 nan 8.210 nan 0.000 0.466 8 G N 6.694 115.496 108.800 0.004 0.000 2.348 8 G HA2 0.656 4.616 3.960 -0.001 0.000 0.312 8 G HA3 0.656 4.616 3.960 -0.001 0.000 0.312 8 G C -1.057 173.841 174.900 -0.003 0.000 1.126 8 G CA -0.367 44.734 45.100 0.003 0.000 0.865 8 G HN 0.328 nan 8.290 nan 0.000 0.474 9 L N 2.910 124.135 121.223 0.003 0.000 2.343 9 L HA 0.499 4.838 4.340 -0.001 0.000 0.278 9 L C 0.320 177.072 176.870 -0.196 0.000 0.996 9 L CA -0.644 54.188 54.840 -0.014 0.000 0.831 9 L CB 1.622 43.769 42.059 0.147 0.000 1.232 9 L HN 0.626 nan 8.230 nan 0.000 0.413 10 I N -1.190 119.277 120.570 -0.172 0.000 2.648 10 I HA 0.955 5.125 4.170 -0.001 0.000 0.304 10 I C -0.900 175.096 176.117 -0.202 0.000 1.009 10 I CA -0.382 60.776 61.300 -0.237 0.000 1.114 10 I CB 2.156 40.090 38.000 -0.109 0.000 1.293 10 I HN 0.569 nan 8.210 nan 0.000 0.449 11 D N 1.522 121.783 120.400 -0.231 0.000 2.725 11 D HA 0.200 4.839 4.640 -0.001 0.000 0.292 11 D C 0.267 176.460 176.300 -0.177 0.000 1.288 11 D CA 0.081 54.000 54.000 -0.134 0.000 0.784 11 D CB 1.717 42.482 40.800 -0.058 0.000 1.308 11 D HN 0.625 nan 8.370 nan 0.000 0.429 12 S N -0.394 115.152 115.700 -0.256 0.000 2.489 12 S HA 0.440 4.910 4.470 -0.001 0.000 0.228 12 S C 1.132 175.653 174.600 -0.131 0.000 0.995 12 S CA 1.148 59.043 58.200 -0.509 0.000 0.934 12 S CB 0.252 62.935 63.200 -0.862 0.000 0.771 12 S HN 0.712 nan 8.310 nan 0.000 0.522 13 G N 0.919 109.765 108.800 0.076 0.000 3.074 13 G HA2 0.271 4.230 3.960 -0.001 0.000 0.127 13 G HA3 0.271 4.230 3.960 -0.001 0.000 0.127 13 G C 0.470 175.545 174.900 0.290 0.000 1.216 13 G CA 0.064 45.300 45.100 0.227 0.000 1.390 13 G HN 0.769 nan 8.290 nan 0.000 0.676 14 V N 0.225 120.192 119.914 0.089 0.000 3.608 14 V HA 0.394 4.513 4.120 -0.001 0.000 0.269 14 V C 2.357 178.179 176.094 -0.453 0.000 1.245 14 V CA 1.830 64.039 62.300 -0.153 0.000 1.138 14 V CB -0.180 31.476 31.823 -0.278 0.000 0.841 14 V HN 0.988 nan 8.190 nan 0.000 0.451 15 G N 1.692 109.891 108.800 -1.001 0.000 2.469 15 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.219 15 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.219 15 G C 1.536 176.259 174.900 -0.295 0.000 1.150 15 G CA 0.939 45.471 45.100 -0.947 0.000 0.763 15 G HN 0.738 nan 8.290 nan 0.000 0.561 16 G N 0.666 109.476 108.800 0.017 0.000 2.485 16 G HA2 -0.150 3.810 3.960 -0.001 0.000 0.221 16 G HA3 -0.150 3.810 3.960 -0.001 0.000 0.221 16 G C 1.521 176.532 174.900 0.185 0.000 1.115 16 G CA 0.702 45.976 45.100 0.291 0.000 0.751 16 G HN 0.340 nan 8.290 nan 0.000 0.567 17 L N 1.817 122.989 121.223 -0.085 0.000 2.456 17 L HA -0.002 4.338 4.340 -0.001 0.000 0.224 17 L C 3.060 179.944 176.870 0.023 0.000 1.148 17 L CA 1.866 56.616 54.840 -0.150 0.000 0.825 17 L CB -1.209 40.696 42.059 -0.258 0.000 0.937 17 L HN 0.451 nan 8.230 nan 0.000 0.450 18 T N -5.264 109.259 114.554 -0.051 0.000 2.942 18 T HA -0.051 4.299 4.350 -0.001 0.000 0.265 18 T C 1.881 176.653 174.700 0.121 0.000 1.062 18 T CA 0.982 63.132 62.100 0.084 0.000 1.139 18 T CB -0.453 68.381 68.868 -0.056 0.000 0.883 18 T HN 0.072 nan 8.240 nan 0.000 0.468 19 V N 1.192 121.150 119.914 0.073 0.000 2.446 19 V HA 0.114 4.233 4.120 -0.001 0.000 0.244 19 V C 2.534 178.671 176.094 0.072 0.000 1.039 19 V CA 1.106 63.450 62.300 0.072 0.000 1.045 19 V CB -0.653 31.211 31.823 0.069 0.000 0.681 19 V HN 0.400 nan 8.190 nan 0.000 0.459 20 L N 0.264 121.533 121.223 0.077 0.000 2.042 20 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 20 L C 2.583 179.472 176.870 0.031 0.000 1.076 20 L CA 2.168 57.032 54.840 0.040 0.000 0.749 20 L CB -0.383 41.683 42.059 0.011 0.000 0.893 20 L HN 0.259 nan 8.230 nan 0.000 0.432 21 K N -0.406 120.044 120.400 0.083 0.000 2.044 21 K HA -0.300 4.019 4.320 -0.001 0.000 0.210 21 K C 2.079 178.690 176.600 0.019 0.000 1.049 21 K CA 2.016 58.337 56.287 0.056 0.000 0.927 21 K CB -0.101 32.466 32.500 0.113 0.000 0.713 21 K HN 0.241 nan 8.250 nan 0.000 0.443 22 E N 0.075 120.301 120.200 0.043 0.000 2.204 22 E HA -0.080 4.270 4.350 -0.001 0.000 0.194 22 E C 1.496 178.105 176.600 0.014 0.000 0.989 22 E CA 1.227 57.643 56.400 0.026 0.000 0.824 22 E CB -0.081 29.645 29.700 0.043 0.000 0.756 22 E HN 0.418 nan 8.360 nan 0.000 0.477 23 A N 0.085 122.911 122.820 0.010 0.000 1.968 23 A HA -0.055 4.264 4.320 -0.001 0.000 0.217 23 A C 2.155 179.727 177.584 -0.020 0.000 1.169 23 A CA 0.907 52.942 52.037 -0.003 0.000 0.638 23 A CB -0.493 18.500 19.000 -0.012 0.000 0.812 23 A HN 0.312 nan 8.150 nan 0.000 0.446 24 L N -0.602 120.601 121.223 -0.034 0.000 2.093 24 L HA -0.172 4.168 4.340 -0.001 0.000 0.208 24 L C 2.613 179.481 176.870 -0.005 0.000 1.085 24 L CA 1.909 56.732 54.840 -0.029 0.000 0.755 24 L CB -0.387 41.655 42.059 -0.027 0.000 0.904 24 L HN 0.494 nan 8.230 nan 0.000 0.435 25 K N 0.037 120.432 120.400 -0.009 0.000 2.062 25 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 25 K C 2.036 178.637 176.600 0.002 0.000 1.051 25 K CA 1.183 57.466 56.287 -0.007 0.000 0.941 25 K CB 0.130 32.620 32.500 -0.017 0.000 0.719 25 K HN 0.332 nan 8.250 nan 0.000 0.440 26 Q N -0.316 119.488 119.800 0.007 0.000 2.339 26 Q HA 0.131 4.471 4.340 -0.001 0.000 0.205 26 Q C 0.259 176.270 176.000 0.019 0.000 0.925 26 Q CA 0.433 56.244 55.803 0.014 0.000 0.898 26 Q CB 0.647 29.395 28.738 0.017 0.000 1.013 26 Q HN 0.235 nan 8.270 nan 0.000 0.504 27 L N 2.027 123.260 121.223 0.017 0.000 2.784 27 L HA 0.242 4.582 4.340 -0.001 0.000 0.241 27 L C -1.773 175.109 176.870 0.020 0.000 1.352 27 L CA -1.130 53.724 54.840 0.023 0.000 0.911 27 L CB 0.723 42.797 42.059 0.025 0.000 1.227 27 L HN -0.031 nan 8.230 nan 0.000 0.501 28 P HA -0.192 nan 4.420 nan 0.000 0.217 28 P C 0.492 177.805 177.300 0.021 0.000 1.148 28 P CA 1.486 64.605 63.100 0.031 0.000 0.828 28 P CB 0.163 31.879 31.700 0.026 0.000 0.783 29 N N -0.659 118.040 118.700 -0.002 0.000 2.322 29 N HA 0.032 4.771 4.740 -0.001 0.000 0.194 29 N C 0.123 175.506 175.510 -0.211 0.000 1.126 29 N CA -0.012 52.994 53.050 -0.073 0.000 0.845 29 N CB 0.049 38.544 38.487 0.013 0.000 0.976 29 N HN 0.164 nan 8.380 nan 0.000 0.475 30 E N 1.255 121.410 120.200 -0.076 0.000 2.175 30 E HA 0.181 4.531 4.350 -0.001 0.000 0.278 30 E C -0.366 176.250 176.600 0.027 0.000 0.969 30 E CA -0.431 55.936 56.400 -0.054 0.000 0.796 30 E CB 1.845 31.559 29.700 0.025 0.000 1.104 30 E HN 0.154 nan 8.360 nan 0.000 0.395 31 R N 3.218 123.715 120.500 -0.004 0.000 2.340 31 R HA 0.336 4.676 4.340 -0.001 0.000 0.300 31 R C -0.447 175.942 176.300 0.148 0.000 1.069 31 R CA -0.170 55.999 56.100 0.115 0.000 0.984 31 R CB 0.356 30.676 30.300 0.033 0.000 1.003 31 R HN 0.385 nan 8.270 nan 0.000 0.459 32 L N 5.534 126.909 121.223 0.253 0.000 2.342 32 L HA 0.581 4.920 4.340 -0.001 0.000 0.271 32 L C -0.356 176.533 176.870 0.031 0.000 1.008 32 L CA -1.009 53.854 54.840 0.039 0.000 0.818 32 L CB 2.058 44.003 42.059 -0.191 0.000 1.296 32 L HN 0.575 nan 8.230 nan 0.000 0.427 33 I N 1.786 122.367 120.570 0.018 0.000 2.468 33 I HA 0.273 4.442 4.170 -0.001 0.000 0.284 33 I C -1.293 174.882 176.117 0.098 0.000 1.038 33 I CA -0.472 60.864 61.300 0.060 0.000 1.083 33 I CB 1.900 39.955 38.000 0.092 0.000 1.223 33 I HN 0.465 nan 8.210 nan 0.000 0.443 34 Y N 7.418 127.680 120.300 -0.064 0.000 2.387 34 Y HA 0.707 5.256 4.550 -0.001 0.000 0.330 34 Y C -1.214 174.776 175.900 0.149 0.000 1.133 34 Y CA -0.702 57.406 58.100 0.012 0.000 1.152 34 Y CB 1.603 40.046 38.460 -0.027 0.000 1.215 34 Y HN 0.473 nan 8.280 nan 0.000 0.466 35 L N 4.897 125.849 121.223 -0.451 0.000 2.482 35 L HA 0.707 5.046 4.340 -0.001 0.000 0.269 35 L C -1.055 175.523 176.870 -0.487 0.000 0.967 35 L CA -0.232 54.457 54.840 -0.251 0.000 0.851 35 L CB 1.675 43.686 42.059 -0.081 0.000 1.242 35 L HN 0.726 nan 8.230 nan 0.000 0.404 36 G N 2.186 110.861 108.800 -0.209 0.000 2.502 36 G HA2 0.315 4.274 3.960 -0.001 0.000 0.311 36 G HA3 0.315 4.274 3.960 -0.001 0.000 0.311 36 G C -0.682 174.189 174.900 -0.048 0.000 1.270 36 G CA -0.402 44.668 45.100 -0.050 0.000 0.948 36 G HN 0.570 nan 8.290 nan 0.000 0.487 37 D N 2.519 122.867 120.400 -0.086 0.000 2.885 37 D HA 0.070 4.709 4.640 -0.001 0.000 0.234 37 D C 1.852 178.131 176.300 -0.035 0.000 1.129 37 D CA -0.106 53.848 54.000 -0.076 0.000 0.991 37 D CB 0.034 40.819 40.800 -0.025 0.000 1.137 37 D HN 0.268 nan 8.370 nan 0.000 0.459 38 T N -0.610 113.954 114.554 0.017 0.000 2.869 38 T HA -0.198 4.152 4.350 -0.001 0.000 0.270 38 T C 1.817 176.543 174.700 0.044 0.000 1.082 38 T CA 1.264 63.404 62.100 0.067 0.000 1.123 38 T CB 0.097 69.041 68.868 0.128 0.000 0.856 38 T HN 0.394 nan 8.240 nan 0.000 0.499 39 A N 1.674 124.500 122.820 0.010 0.000 1.897 39 A HA 0.007 4.327 4.320 -0.001 0.000 0.215 39 A C 2.320 179.928 177.584 0.040 0.000 1.181 39 A CA 0.941 52.985 52.037 0.011 0.000 0.620 39 A CB -0.250 18.734 19.000 -0.027 0.000 0.821 39 A HN 0.424 nan 8.150 nan 0.000 0.443 40 R N -1.569 118.966 120.500 0.059 0.000 2.312 40 R HA 0.130 4.470 4.340 -0.001 0.000 0.205 40 R C 0.479 176.955 176.300 0.293 0.000 0.904 40 R CA 0.060 56.266 56.100 0.177 0.000 1.052 40 R CB -0.324 30.063 30.300 0.145 0.000 1.014 40 R HN 0.456 nan 8.270 nan 0.000 0.503 41 C N 3.554 122.945 119.300 0.153 0.000 2.651 41 C HA 0.304 4.763 4.460 -0.001 0.000 0.410 41 C C -2.003 173.051 174.990 0.107 0.000 1.372 41 C CA -1.464 57.610 59.018 0.092 0.000 1.707 41 C CB -0.199 27.540 27.740 -0.001 0.000 2.501 41 C HN 0.290 nan 8.230 nan 0.000 0.598 42 P HA 0.314 nan 4.420 nan 0.000 0.295 42 P C -0.445 177.032 177.300 0.294 0.000 1.319 42 P CA -0.474 62.694 63.100 0.113 0.000 0.940 42 P CB 1.096 32.828 31.700 0.053 0.000 1.192 43 Y N 0.899 121.238 120.300 0.064 0.000 2.243 43 Y HA 0.031 4.581 4.550 -0.001 0.000 0.293 43 Y C 2.669 178.580 175.900 0.018 0.000 1.124 43 Y CA 1.660 59.796 58.100 0.060 0.000 1.159 43 Y CB -1.601 36.899 38.460 0.067 0.000 1.008 43 Y HN 0.498 nan 8.280 nan 0.000 0.527 44 G N 0.709 109.616 108.800 0.178 0.000 2.499 44 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.221 44 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.221 44 G C -0.826 174.109 174.900 0.058 0.000 1.109 44 G CA 0.922 46.083 45.100 0.101 0.000 0.749 44 G HN 0.360 nan 8.290 nan 0.000 0.568 45 P HA 0.100 nan 4.420 nan 0.000 0.223 45 P C 0.631 177.929 177.300 -0.004 0.000 1.148 45 P CA -0.223 62.890 63.100 0.021 0.000 0.870 45 P CB 0.458 32.174 31.700 0.027 0.000 0.859 46 R N 1.893 122.389 120.500 -0.007 0.000 2.598 46 R HA -0.009 4.331 4.340 -0.001 0.000 0.266 46 R C -1.738 174.496 176.300 -0.111 0.000 0.977 46 R CA -0.520 55.533 56.100 -0.079 0.000 1.097 46 R CB -1.073 29.132 30.300 -0.159 0.000 0.911 46 R HN 0.258 nan 8.270 nan 0.000 0.419 47 P HA -0.055 nan 4.420 nan 0.000 0.268 47 P C -0.070 177.137 177.300 -0.155 0.000 1.205 47 P CA 0.215 63.243 63.100 -0.120 0.000 0.771 47 P CB 0.988 32.620 31.700 -0.115 0.000 0.858 48 A N 4.800 127.555 122.820 -0.109 0.000 1.884 48 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 48 A C 1.978 179.483 177.584 -0.133 0.000 1.197 48 A CA 2.040 54.013 52.037 -0.106 0.000 0.637 48 A CB -1.258 17.703 19.000 -0.064 0.000 0.827 48 A HN 0.667 nan 8.150 nan 0.000 0.450 49 E N 0.025 120.157 120.200 -0.113 0.000 2.097 49 E HA -0.340 4.009 4.350 -0.001 0.000 0.196 49 E C 2.036 178.528 176.600 -0.180 0.000 1.000 49 E CA 1.732 58.069 56.400 -0.106 0.000 0.804 49 E CB -0.798 28.855 29.700 -0.079 0.000 0.740 49 E HN 0.895 nan 8.360 nan 0.000 0.454 50 Q N 1.123 120.750 119.800 -0.289 0.000 2.079 50 Q HA -0.101 4.238 4.340 -0.001 0.000 0.200 50 Q C 2.376 177.932 176.000 -0.739 0.000 0.974 50 Q CA 1.461 56.940 55.803 -0.541 0.000 0.840 50 Q CB 0.099 28.462 28.738 -0.624 0.000 0.898 50 Q HN 0.161 nan 8.270 nan 0.000 0.430 51 V N 0.187 119.761 119.914 -0.567 0.000 2.332 51 V HA -0.258 3.862 4.120 -0.001 0.000 0.248 51 V C 2.329 178.272 176.094 -0.251 0.000 1.055 51 V CA 1.578 63.568 62.300 -0.518 0.000 1.038 51 V CB -0.414 31.219 31.823 -0.316 0.000 0.651 51 V HN 0.298 nan 8.190 nan 0.000 0.450 52 V N -0.300 119.526 119.914 -0.147 0.000 2.332 52 V HA -0.365 3.755 4.120 -0.001 0.000 0.248 52 V C 2.362 178.516 176.094 0.101 0.000 1.055 52 V CA 2.476 64.765 62.300 -0.019 0.000 1.038 52 V CB -0.666 31.175 31.823 0.030 0.000 0.651 52 V HN 0.654 nan 8.190 nan 0.000 0.450 53 Q N -0.559 119.267 119.800 0.043 0.000 1.967 53 Q HA -0.205 4.134 4.340 -0.001 0.000 0.202 53 Q C 2.301 178.484 176.000 0.304 0.000 0.985 53 Q CA 2.073 57.974 55.803 0.163 0.000 0.839 53 Q CB -0.219 28.558 28.738 0.066 0.000 0.906 53 Q HN 0.487 nan 8.270 nan 0.000 0.423 54 F N 0.981 120.918 119.950 -0.021 0.000 2.115 54 F HA -0.240 4.286 4.527 -0.001 0.000 0.300 54 F C 2.552 178.395 175.800 0.072 0.000 1.092 54 F CA 1.673 59.667 58.000 -0.009 0.000 1.245 54 F CB -1.435 37.463 39.000 -0.171 0.000 0.995 54 F HN 0.186 nan 8.300 nan 0.000 0.481 55 T N -1.248 113.449 114.554 0.240 0.000 2.684 55 T HA -0.271 4.078 4.350 -0.001 0.000 0.267 55 T C 1.830 176.604 174.700 0.123 0.000 1.036 55 T CA 1.607 63.791 62.100 0.140 0.000 1.148 55 T CB -0.755 68.117 68.868 0.006 0.000 0.863 55 T HN 0.369 nan 8.240 nan 0.000 0.436 56 W N 1.611 122.956 121.300 0.074 0.000 2.342 56 W HA -0.101 4.559 4.660 -0.001 0.000 0.297 56 W C 2.478 179.034 176.519 0.062 0.000 1.213 56 W CA 0.756 58.133 57.345 0.053 0.000 1.251 56 W CB -0.056 29.428 29.460 0.039 0.000 1.136 56 W HN 0.401 nan 8.180 nan 0.000 0.526 57 E N -0.462 119.942 120.200 0.339 0.000 2.077 57 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 57 E C 2.120 178.826 176.600 0.176 0.000 0.989 57 E CA 1.448 57.977 56.400 0.215 0.000 0.800 57 E CB -0.413 29.370 29.700 0.139 0.000 0.746 57 E HN 0.347 nan 8.360 nan 0.000 0.452 58 M N 0.094 119.781 119.600 0.144 0.000 2.229 58 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 58 M C 2.375 178.760 176.300 0.141 0.000 1.063 58 M CA 1.066 56.426 55.300 0.101 0.000 1.114 58 M CB -0.097 32.532 32.600 0.049 0.000 1.387 58 M HN 0.130 nan 8.290 nan 0.000 0.420 59 A N 0.699 123.601 122.820 0.137 0.000 1.845 59 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 59 A C 1.717 179.405 177.584 0.174 0.000 1.195 59 A CA 1.950 54.055 52.037 0.114 0.000 0.616 59 A CB -0.834 18.205 19.000 0.065 0.000 0.832 59 A HN 0.370 nan 8.150 nan 0.000 0.443 60 D N -1.006 119.546 120.400 0.254 0.000 2.158 60 D HA -0.174 4.466 4.640 -0.001 0.000 0.197 60 D C 1.578 177.960 176.300 0.136 0.000 0.995 60 D CA 1.359 55.472 54.000 0.188 0.000 0.846 60 D CB -0.454 40.451 40.800 0.175 0.000 0.941 60 D HN 0.461 nan 8.370 nan 0.000 0.456 61 F N 1.094 121.044 119.950 0.001 0.000 2.171 61 F HA -0.101 4.425 4.527 -0.001 0.000 0.300 61 F C 2.118 177.862 175.800 -0.094 0.000 1.090 61 F CA 1.057 59.019 58.000 -0.064 0.000 1.293 61 F CB -0.131 38.811 39.000 -0.097 0.000 1.013 61 F HN -0.103 nan 8.300 nan 0.000 0.486 62 L N -0.732 120.473 121.223 -0.029 0.000 2.209 62 L HA -0.114 4.226 4.340 -0.001 0.000 0.207 62 L C 2.344 179.145 176.870 -0.116 0.000 1.094 62 L CA 0.484 55.245 54.840 -0.130 0.000 0.790 62 L CB -0.556 41.490 42.059 -0.022 0.000 0.932 62 L HN 0.176 nan 8.230 nan 0.000 0.447 63 L N -0.122 121.073 121.223 -0.046 0.000 2.079 63 L HA -0.207 4.133 4.340 -0.001 0.000 0.210 63 L C 2.517 179.346 176.870 -0.068 0.000 1.081 63 L CA 1.021 55.844 54.840 -0.028 0.000 0.752 63 L CB -0.489 41.589 42.059 0.032 0.000 0.896 63 L HN 0.214 nan 8.230 nan 0.000 0.433 64 K N 0.551 120.883 120.400 -0.113 0.000 2.280 64 K HA -0.114 4.206 4.320 -0.001 0.000 0.202 64 K C 1.516 178.019 176.600 -0.162 0.000 1.047 64 K CA 1.096 57.302 56.287 -0.134 0.000 0.942 64 K CB -0.186 32.212 32.500 -0.170 0.000 0.739 64 K HN 0.367 nan 8.250 nan 0.000 0.457 65 K N 0.928 121.206 120.400 -0.203 0.000 2.437 65 K HA 0.112 4.432 4.320 -0.001 0.000 0.198 65 K C -0.439 176.105 176.600 -0.092 0.000 1.024 65 K CA -0.247 55.936 56.287 -0.173 0.000 1.148 65 K CB 0.381 32.740 32.500 -0.234 0.000 0.860 65 K HN -0.071 nan 8.250 nan 0.000 0.515 66 R N 0.810 121.266 120.500 -0.073 0.000 3.264 66 R HA -0.176 4.164 4.340 -0.001 0.000 0.251 66 R C 0.016 176.299 176.300 -0.028 0.000 0.971 66 R CA 0.602 56.677 56.100 -0.041 0.000 0.658 66 R CB -2.974 27.308 30.300 -0.031 0.000 1.095 66 R HN 0.515 nan 8.270 nan 0.000 0.443 67 I N -1.841 118.709 120.570 -0.032 0.000 2.696 67 I HA 0.117 4.287 4.170 -0.001 0.000 0.284 67 I C 1.582 177.688 176.117 -0.019 0.000 1.129 67 I CA -0.208 61.081 61.300 -0.019 0.000 1.410 67 I CB 0.837 38.823 38.000 -0.023 0.000 1.399 67 I HN 0.189 nan 8.210 nan 0.000 0.579 68 K N 4.656 125.050 120.400 -0.011 0.000 2.356 68 K HA 0.308 4.628 4.320 -0.001 0.000 0.195 68 K C 0.276 176.846 176.600 -0.050 0.000 1.037 68 K CA 0.158 56.431 56.287 -0.022 0.000 1.014 68 K CB 0.509 33.011 32.500 0.002 0.000 0.815 68 K HN 0.820 nan 8.250 nan 0.000 0.507 69 M N 1.122 120.697 119.600 -0.041 0.000 2.465 69 M HA 0.338 4.818 4.480 -0.001 0.000 0.284 69 M C -2.284 173.988 176.300 -0.047 0.000 1.212 69 M CA -1.197 54.066 55.300 -0.061 0.000 0.910 69 M CB 2.304 34.882 32.600 -0.038 0.000 1.725 69 M HN 0.087 nan 8.290 nan 0.000 0.477 70 L N 4.880 126.065 121.223 -0.063 0.000 2.325 70 L HA 0.702 5.041 4.340 -0.001 0.000 0.281 70 L C -1.730 175.107 176.870 -0.055 0.000 1.004 70 L CA -0.411 54.395 54.840 -0.058 0.000 0.823 70 L CB 1.951 43.963 42.059 -0.078 0.000 1.236 70 L HN 0.538 nan 8.230 nan 0.000 0.415 71 V N 6.931 126.823 119.914 -0.037 0.000 2.328 71 V HA 0.376 4.496 4.120 -0.001 0.000 0.278 71 V C 0.377 176.450 176.094 -0.035 0.000 1.021 71 V CA -0.388 61.896 62.300 -0.027 0.000 0.838 71 V CB 1.292 33.116 31.823 0.001 0.000 0.999 71 V HN 0.590 nan 8.190 nan 0.000 0.447 72 I N 4.607 125.149 120.570 -0.047 0.000 2.243 72 I HA 0.234 4.403 4.170 -0.001 0.000 0.297 72 I C 1.236 177.340 176.117 -0.023 0.000 1.161 72 I CA -0.023 61.248 61.300 -0.047 0.000 1.298 72 I CB 0.730 38.691 38.000 -0.065 0.000 1.475 72 I HN 0.698 nan 8.210 nan 0.000 0.561 73 A N 5.226 128.040 122.820 -0.009 0.000 2.958 73 A HA 0.217 4.537 4.320 -0.001 0.000 0.247 73 A C 0.084 177.673 177.584 0.008 0.000 1.679 73 A CA -0.103 51.944 52.037 0.016 0.000 1.345 73 A CB -0.479 18.560 19.000 0.065 0.000 1.013 73 A HN 0.728 nan 8.150 nan 0.000 0.641 74 C N 0.144 119.446 119.300 0.004 0.000 2.716 74 C HA 0.435 4.895 4.460 -0.001 0.000 0.366 74 C C 1.046 176.048 174.990 0.020 0.000 1.073 74 C CA -0.852 58.176 59.018 0.017 0.000 1.260 74 C CB -0.168 27.591 27.740 0.032 0.000 1.755 74 C HN 0.761 nan 8.230 nan 0.000 0.475 75 N N 1.664 120.377 118.700 0.023 0.000 2.120 75 N HA -0.105 4.634 4.740 -0.001 0.000 0.188 75 N C 1.644 177.176 175.510 0.036 0.000 1.024 75 N CA 2.260 55.331 53.050 0.035 0.000 0.852 75 N CB 0.044 38.578 38.487 0.079 0.000 1.003 75 N HN 0.820 nan 8.380 nan 0.000 0.424 76 T N 0.314 114.903 114.554 0.058 0.000 2.652 76 T HA -0.150 4.200 4.350 -0.001 0.000 0.267 76 T C 2.001 176.742 174.700 0.068 0.000 1.039 76 T CA 1.482 63.629 62.100 0.078 0.000 1.153 76 T CB -0.576 68.376 68.868 0.140 0.000 0.863 76 T HN 0.355 nan 8.240 nan 0.000 0.428 77 A N 1.346 124.225 122.820 0.099 0.000 1.877 77 A HA -0.125 4.194 4.320 -0.001 0.000 0.216 77 A C 2.588 180.166 177.584 -0.011 0.000 1.186 77 A CA 2.166 54.240 52.037 0.062 0.000 0.620 77 A CB -1.400 17.659 19.000 0.097 0.000 0.822 77 A HN 0.475 nan 8.150 nan 0.000 0.443 78 T N 0.613 115.156 114.554 -0.018 0.000 2.607 78 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 78 T C 2.217 176.881 174.700 -0.061 0.000 1.049 78 T CA 2.130 64.198 62.100 -0.052 0.000 1.162 78 T CB -0.677 68.158 68.868 -0.056 0.000 0.863 78 T HN 0.660 nan 8.240 nan 0.000 0.424 79 A N 0.886 123.676 122.820 -0.049 0.000 1.958 79 A HA -0.111 4.208 4.320 -0.001 0.000 0.221 79 A C 2.553 180.109 177.584 -0.046 0.000 1.178 79 A CA 2.303 54.308 52.037 -0.053 0.000 0.642 79 A CB -0.796 18.187 19.000 -0.027 0.000 0.816 79 A HN 0.592 nan 8.150 nan 0.000 0.453 80 V N -5.235 114.654 119.914 -0.041 0.000 3.523 80 V HA 0.593 4.712 4.120 -0.001 0.000 0.255 80 V C 1.989 178.051 176.094 -0.053 0.000 1.226 80 V CA 1.012 63.286 62.300 -0.043 0.000 1.092 80 V CB -0.196 31.600 31.823 -0.044 0.000 0.817 80 V HN 0.450 nan 8.190 nan 0.000 0.458 81 A N 0.393 123.168 122.820 -0.075 0.000 2.085 81 A HA 0.333 4.653 4.320 -0.001 0.000 0.208 81 A C 1.854 179.349 177.584 -0.147 0.000 1.191 81 A CA 1.032 52.996 52.037 -0.122 0.000 0.799 81 A CB -0.077 18.826 19.000 -0.162 0.000 0.877 81 A HN 0.472 nan 8.150 nan 0.000 0.473 82 L N 0.355 121.508 121.223 -0.117 0.000 2.005 82 L HA -0.084 4.256 4.340 -0.001 0.000 0.207 82 L C 2.117 178.924 176.870 -0.106 0.000 1.072 82 L CA 2.866 57.631 54.840 -0.124 0.000 0.744 82 L CB -0.702 41.300 42.059 -0.095 0.000 0.895 82 L HN 0.388 nan 8.230 nan 0.000 0.433 83 E N 0.047 120.205 120.200 -0.070 0.000 2.086 83 E HA -0.328 4.021 4.350 -0.001 0.000 0.200 83 E C 2.189 178.772 176.600 -0.028 0.000 1.012 83 E CA 1.987 58.362 56.400 -0.042 0.000 0.812 83 E CB -0.318 29.365 29.700 -0.027 0.000 0.743 83 E HN 0.698 nan 8.360 nan 0.000 0.453 84 E N -0.295 119.892 120.200 -0.023 0.000 2.077 84 E HA -0.189 4.160 4.350 -0.001 0.000 0.193 84 E C 2.113 178.732 176.600 0.032 0.000 0.989 84 E CA 1.458 57.882 56.400 0.040 0.000 0.800 84 E CB -0.196 29.557 29.700 0.089 0.000 0.746 84 E HN 0.388 nan 8.360 nan 0.000 0.452 85 I N 0.623 121.086 120.570 -0.179 0.000 2.439 85 I HA -0.180 3.989 4.170 -0.001 0.000 0.251 85 I C 2.617 178.639 176.117 -0.159 0.000 1.139 85 I CA 0.863 61.938 61.300 -0.375 0.000 1.438 85 I CB -0.154 37.417 38.000 -0.716 0.000 1.085 85 I HN 0.092 nan 8.210 nan 0.000 0.427 86 K N 1.734 122.069 120.400 -0.108 0.000 2.057 86 K HA -0.121 4.198 4.320 -0.001 0.000 0.206 86 K C 2.166 178.761 176.600 -0.008 0.000 1.050 86 K CA 1.469 57.720 56.287 -0.061 0.000 0.935 86 K CB -0.107 32.362 32.500 -0.051 0.000 0.715 86 K HN 0.227 nan 8.250 nan 0.000 0.439 87 A N 0.595 123.425 122.820 0.016 0.000 1.969 87 A HA 0.001 4.320 4.320 -0.001 0.000 0.218 87 A C 2.236 179.866 177.584 0.075 0.000 1.169 87 A CA 1.640 53.704 52.037 0.045 0.000 0.635 87 A CB -0.630 18.399 19.000 0.049 0.000 0.810 87 A HN 0.478 nan 8.150 nan 0.000 0.445 88 A N -0.919 121.976 122.820 0.125 0.000 2.021 88 A HA 0.397 4.717 4.320 -0.001 0.000 0.216 88 A C 0.992 178.675 177.584 0.165 0.000 1.163 88 A CA 0.158 52.310 52.037 0.193 0.000 0.676 88 A CB -0.169 19.078 19.000 0.412 0.000 0.818 88 A HN 0.395 nan 8.150 nan 0.000 0.453 89 L N 0.339 121.631 121.223 0.115 0.000 2.357 89 L HA 0.245 4.584 4.340 -0.001 0.000 0.273 89 L C -1.108 175.774 176.870 0.020 0.000 1.080 89 L CA -1.643 53.241 54.840 0.073 0.000 0.803 89 L CB 1.076 43.153 42.059 0.030 0.000 1.174 89 L HN 0.144 nan 8.230 nan 0.000 0.443 90 P HA -0.030 nan 4.420 nan 0.000 0.221 90 P C 0.408 177.671 177.300 -0.062 0.000 1.155 90 P CA 0.797 63.892 63.100 -0.009 0.000 0.812 90 P CB 0.324 32.025 31.700 0.001 0.000 0.801 91 I N -1.511 119.011 120.570 -0.080 0.000 2.834 91 I HA 0.474 4.643 4.170 -0.001 0.000 0.305 91 I C -2.463 173.525 176.117 -0.216 0.000 1.008 91 I CA -3.023 58.185 61.300 -0.152 0.000 1.273 91 I CB 0.217 38.154 38.000 -0.106 0.000 1.432 91 I HN -0.252 nan 8.210 nan 0.000 0.557 92 P HA 0.207 nan 4.420 nan 0.000 0.278 92 P C -0.893 176.301 177.300 -0.178 0.000 1.238 92 P CA -0.184 62.703 63.100 -0.355 0.000 0.794 92 P CB 1.668 32.987 31.700 -0.635 0.000 0.955 93 V N 3.050 122.890 119.914 -0.123 0.000 2.540 93 V HA 0.343 4.463 4.120 -0.001 0.000 0.302 93 V C 0.154 176.208 176.094 -0.067 0.000 1.035 93 V CA -0.739 61.502 62.300 -0.097 0.000 0.873 93 V CB 2.207 33.962 31.823 -0.114 0.000 0.992 93 V HN 0.278 nan 8.190 nan 0.000 0.428 94 V N 3.215 123.095 119.914 -0.056 0.000 2.495 94 V HA 0.830 4.950 4.120 -0.001 0.000 0.298 94 V C 0.633 176.702 176.094 -0.042 0.000 1.031 94 V CA -0.218 62.061 62.300 -0.036 0.000 0.871 94 V CB 1.699 33.514 31.823 -0.014 0.000 0.988 94 V HN 0.986 nan 8.190 nan 0.000 0.432 95 G N 1.680 110.454 108.800 -0.044 0.000 2.509 95 G HA2 0.547 4.506 3.960 -0.001 0.000 0.328 95 G HA3 0.547 4.506 3.960 -0.001 0.000 0.328 95 G C 0.577 175.455 174.900 -0.038 0.000 1.194 95 G CA 0.033 45.103 45.100 -0.050 0.000 0.967 95 G HN 0.978 nan 8.290 nan 0.000 0.488 96 V N -1.354 118.538 119.914 -0.036 0.000 3.643 96 V HA 0.219 4.338 4.120 -0.001 0.000 0.280 96 V C 1.819 177.895 176.094 -0.032 0.000 1.351 96 V CA -0.006 62.285 62.300 -0.014 0.000 1.073 96 V CB -0.516 31.315 31.823 0.013 0.000 0.863 96 V HN 0.526 nan 8.190 nan 0.000 0.436 97 I N 0.714 121.207 120.570 -0.128 0.000 2.133 97 I HA -0.113 4.057 4.170 -0.001 0.000 0.238 97 I C 2.597 178.559 176.117 -0.258 0.000 1.074 97 I CA 1.736 62.833 61.300 -0.338 0.000 1.342 97 I CB -1.067 36.635 38.000 -0.497 0.000 1.053 97 I HN 0.296 nan 8.210 nan 0.000 0.404 98 L N 0.483 121.607 121.223 -0.166 0.000 2.042 98 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 98 L C -0.071 176.781 176.870 -0.030 0.000 1.076 98 L CA 1.682 56.465 54.840 -0.095 0.000 0.749 98 L CB -2.103 39.910 42.059 -0.075 0.000 0.893 98 L HN 0.170 nan 8.230 nan 0.000 0.432 99 P HA -0.149 nan 4.420 nan 0.000 0.215 99 P C 1.581 178.909 177.300 0.046 0.000 1.153 99 P CA 1.777 64.886 63.100 0.014 0.000 0.853 99 P CB -0.165 31.544 31.700 0.015 0.000 0.788 100 G N -0.236 108.612 108.800 0.081 0.000 2.408 100 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 100 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 100 G C 1.620 176.625 174.900 0.174 0.000 1.150 100 G CA 0.859 46.050 45.100 0.151 0.000 0.776 100 G HN 0.308 nan 8.290 nan 0.000 0.542 101 A N 1.619 124.535 122.820 0.161 0.000 1.898 101 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 101 A C 2.387 180.017 177.584 0.077 0.000 1.181 101 A CA 1.808 53.932 52.037 0.144 0.000 0.620 101 A CB -0.374 18.664 19.000 0.064 0.000 0.819 101 A HN 0.508 nan 8.150 nan 0.000 0.442 102 R N -0.610 119.917 120.500 0.045 0.000 2.115 102 R HA 0.192 4.532 4.340 -0.001 0.000 0.226 102 R C 2.080 178.400 176.300 0.034 0.000 1.100 102 R CA 1.251 57.369 56.100 0.030 0.000 0.980 102 R CB -0.534 29.774 30.300 0.014 0.000 0.875 102 R HN 0.282 nan 8.270 nan 0.000 0.445 103 A N 1.778 124.623 122.820 0.042 0.000 1.898 103 A HA 0.065 4.384 4.320 -0.001 0.000 0.216 103 A C 2.532 180.138 177.584 0.037 0.000 1.181 103 A CA 1.353 53.413 52.037 0.037 0.000 0.620 103 A CB -0.683 18.342 19.000 0.041 0.000 0.819 103 A HN 0.504 nan 8.150 nan 0.000 0.442 104 A N -0.392 122.457 122.820 0.048 0.000 1.877 104 A HA -0.049 4.270 4.320 -0.001 0.000 0.216 104 A C 2.206 179.809 177.584 0.031 0.000 1.186 104 A CA 1.870 53.931 52.037 0.039 0.000 0.620 104 A CB -1.096 17.935 19.000 0.050 0.000 0.822 104 A HN 0.425 nan 8.150 nan 0.000 0.443 105 V N 0.148 120.083 119.914 0.036 0.000 2.392 105 V HA -0.292 3.827 4.120 -0.001 0.000 0.249 105 V C 2.429 178.535 176.094 0.021 0.000 1.059 105 V CA 2.413 64.729 62.300 0.028 0.000 1.051 105 V CB -0.647 31.192 31.823 0.028 0.000 0.658 105 V HN 0.540 nan 8.190 nan 0.000 0.455 106 K N -0.912 119.500 120.400 0.021 0.000 2.288 106 K HA -0.023 4.297 4.320 -0.001 0.000 0.201 106 K C 1.943 178.552 176.600 0.015 0.000 1.048 106 K CA 0.926 57.223 56.287 0.017 0.000 0.956 106 K CB 0.038 32.548 32.500 0.016 0.000 0.746 106 K HN 0.373 nan 8.250 nan 0.000 0.461 107 V N 0.596 120.519 119.914 0.016 0.000 3.307 107 V HA -0.024 4.095 4.120 -0.001 0.000 0.253 107 V C 0.765 176.866 176.094 0.010 0.000 1.149 107 V CA 0.601 62.908 62.300 0.012 0.000 1.112 107 V CB 0.720 32.550 31.823 0.012 0.000 0.777 107 V HN 0.190 nan 8.190 nan 0.000 0.464 108 T N 0.126 114.687 114.554 0.011 0.000 2.916 108 T HA 0.107 4.456 4.350 -0.001 0.000 0.303 108 T C 0.881 175.588 174.700 0.012 0.000 1.025 108 T CA 0.050 62.156 62.100 0.010 0.000 1.142 108 T CB 0.497 69.372 68.868 0.011 0.000 0.947 108 T HN 0.268 nan 8.240 nan 0.000 0.544 109 K N 3.563 123.971 120.400 0.013 0.000 2.399 109 K HA 0.175 4.495 4.320 -0.001 0.000 0.196 109 K C 1.784 178.394 176.600 0.016 0.000 1.103 109 K CA 0.344 56.640 56.287 0.015 0.000 0.986 109 K CB 0.075 32.585 32.500 0.016 0.000 0.952 109 K HN 0.601 nan 8.250 nan 0.000 0.541 110 N N 1.164 119.875 118.700 0.017 0.000 2.333 110 N HA -0.084 4.655 4.740 -0.001 0.000 0.178 110 N C -0.304 175.216 175.510 0.016 0.000 1.018 110 N CA 0.284 53.345 53.050 0.019 0.000 0.882 110 N CB 0.163 38.663 38.487 0.022 0.000 0.984 110 N HN 0.016 nan 8.380 nan 0.000 0.434 111 N N -0.257 118.451 118.700 0.014 0.000 2.901 111 N HA -0.131 4.609 4.740 -0.001 0.000 0.248 111 N C -1.385 174.133 175.510 0.014 0.000 1.044 111 N CA 0.863 53.922 53.050 0.014 0.000 0.847 111 N CB -0.918 37.577 38.487 0.014 0.000 1.127 111 N HN 0.237 nan 8.380 nan 0.000 0.562 112 K N 0.614 121.022 120.400 0.013 0.000 2.527 112 K HA 0.484 4.803 4.320 -0.001 0.000 0.240 112 K C -0.493 176.111 176.600 0.006 0.000 0.989 112 K CA -0.242 56.053 56.287 0.012 0.000 0.985 112 K CB 1.224 33.734 32.500 0.016 0.000 1.221 112 K HN 0.136 nan 8.250 nan 0.000 0.458 113 I N 1.184 121.757 120.570 0.005 0.000 2.493 113 I HA 0.455 4.625 4.170 -0.001 0.000 0.298 113 I C 0.495 176.605 176.117 -0.011 0.000 0.998 113 I CA -0.858 60.441 61.300 -0.002 0.000 1.137 113 I CB 2.109 40.113 38.000 0.007 0.000 1.310 113 I HN 0.545 nan 8.210 nan 0.000 0.445 114 G N 3.570 112.354 108.800 -0.026 0.000 2.481 114 G HA2 0.656 4.615 3.960 -0.001 0.000 0.315 114 G HA3 0.656 4.615 3.960 -0.001 0.000 0.315 114 G C -1.762 173.094 174.900 -0.074 0.000 1.231 114 G CA -0.563 44.515 45.100 -0.037 0.000 0.968 114 G HN 0.414 nan 8.290 nan 0.000 0.482 115 V N 2.181 122.038 119.914 -0.095 0.000 2.777 115 V HA 0.711 4.830 4.120 -0.001 0.000 0.306 115 V C -0.865 175.164 176.094 -0.108 0.000 1.112 115 V CA -0.874 61.315 62.300 -0.185 0.000 0.917 115 V CB 1.636 33.231 31.823 -0.380 0.000 1.018 115 V HN 0.841 nan 8.190 nan 0.000 0.426 116 I N 3.975 124.515 120.570 -0.050 0.000 2.646 116 I HA 1.092 5.261 4.170 -0.001 0.000 0.299 116 I C 0.131 176.350 176.117 0.170 0.000 1.036 116 I CA -0.408 60.931 61.300 0.065 0.000 1.074 116 I CB 1.997 40.072 38.000 0.124 0.000 1.258 116 I HN 0.849 nan 8.210 nan 0.000 0.430 117 G N 2.369 111.279 108.800 0.183 0.000 2.489 117 G HA2 0.477 4.436 3.960 -0.001 0.000 0.305 117 G HA3 0.477 4.436 3.960 -0.001 0.000 0.305 117 G C -0.691 174.279 174.900 0.116 0.000 1.311 117 G CA -0.112 45.059 45.100 0.117 0.000 0.813 117 G HN 0.885 nan 8.290 nan 0.000 0.480 118 T N -0.893 113.695 114.554 0.056 0.000 2.726 118 T HA 0.345 4.694 4.350 -0.001 0.000 0.294 118 T C 1.534 176.253 174.700 0.033 0.000 1.013 118 T CA -0.420 61.712 62.100 0.053 0.000 0.996 118 T CB 0.455 69.349 68.868 0.043 0.000 1.016 118 T HN 0.271 nan 8.240 nan 0.000 0.529 119 L N 1.347 122.583 121.223 0.022 0.000 1.970 119 L HA 0.032 4.372 4.340 -0.001 0.000 0.212 119 L C 3.066 179.947 176.870 0.017 0.000 1.071 119 L CA 2.583 57.430 54.840 0.011 0.000 0.751 119 L CB -2.327 39.735 42.059 0.006 0.000 0.889 119 L HN 1.055 nan 8.230 nan 0.000 0.432 120 G N -1.160 107.653 108.800 0.021 0.000 2.513 120 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.219 120 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.219 120 G C 1.574 176.491 174.900 0.028 0.000 1.160 120 G CA 1.586 46.696 45.100 0.018 0.000 0.767 120 G HN 0.408 nan 8.290 nan 0.000 0.571 121 T N 1.582 116.164 114.554 0.046 0.000 2.708 121 T HA -0.077 4.272 4.350 -0.001 0.000 0.266 121 T C 2.367 177.118 174.700 0.084 0.000 1.037 121 T CA 1.082 63.226 62.100 0.074 0.000 1.146 121 T CB -0.096 68.837 68.868 0.108 0.000 0.865 121 T HN 0.114 nan 8.240 nan 0.000 0.435 122 I N 1.529 122.137 120.570 0.063 0.000 2.179 122 I HA -0.110 4.060 4.170 -0.001 0.000 0.242 122 I C 2.255 178.394 176.117 0.037 0.000 1.088 122 I CA 1.488 62.819 61.300 0.051 0.000 1.357 122 I CB -1.037 36.977 38.000 0.023 0.000 1.051 122 I HN 0.296 nan 8.210 nan 0.000 0.409 123 K N 1.023 121.437 120.400 0.023 0.000 2.147 123 K HA -0.127 4.193 4.320 -0.001 0.000 0.205 123 K C 2.131 178.739 176.600 0.013 0.000 1.049 123 K CA 1.711 58.006 56.287 0.013 0.000 0.936 123 K CB -0.222 32.280 32.500 0.004 0.000 0.722 123 K HN 0.411 nan 8.250 nan 0.000 0.446 124 S N 0.459 116.169 115.700 0.017 0.000 2.474 124 S HA 0.005 4.474 4.470 -0.001 0.000 0.235 124 S C 1.329 175.937 174.600 0.013 0.000 0.997 124 S CA 0.610 58.815 58.200 0.008 0.000 0.949 124 S CB -0.151 63.050 63.200 0.002 0.000 0.766 124 S HN 0.321 nan 8.310 nan 0.000 0.517 125 A N 0.266 123.105 122.820 0.033 0.000 2.816 125 A HA -0.233 4.086 4.320 -0.001 0.000 0.270 125 A C 1.732 179.339 177.584 0.038 0.000 1.413 125 A CA 1.091 53.152 52.037 0.041 0.000 0.866 125 A CB -2.747 16.268 19.000 0.024 0.000 1.032 125 A HN 0.643 nan 8.150 nan 0.000 0.642 126 S N -1.763 113.951 115.700 0.024 0.000 2.353 126 S HA -0.201 4.269 4.470 -0.001 0.000 0.222 126 S C 1.526 176.093 174.600 -0.054 0.000 1.035 126 S CA 1.861 60.034 58.200 -0.045 0.000 1.025 126 S CB -0.439 62.693 63.200 -0.115 0.000 0.902 126 S HN 0.745 nan 8.310 nan 0.000 0.440 127 Y N 1.669 121.967 120.300 -0.004 0.000 2.181 127 Y HA -0.145 4.404 4.550 -0.001 0.000 0.288 127 Y C 2.585 178.485 175.900 -0.000 0.000 1.146 127 Y CA 1.383 59.483 58.100 -0.001 0.000 1.164 127 Y CB -0.307 38.154 38.460 0.002 0.000 0.982 127 Y HN 0.219 nan 8.280 nan 0.000 0.515 128 E N 0.288 120.583 120.200 0.159 0.000 2.049 128 E HA -0.241 4.108 4.350 -0.001 0.000 0.198 128 E C 2.097 178.727 176.600 0.049 0.000 1.007 128 E CA 1.958 58.408 56.400 0.084 0.000 0.809 128 E CB -0.372 29.364 29.700 0.059 0.000 0.749 128 E HN 0.439 nan 8.360 nan 0.000 0.450 129 I N 0.259 120.846 120.570 0.028 0.000 2.315 129 I HA -0.269 3.900 4.170 -0.001 0.000 0.248 129 I C 2.337 178.450 176.117 -0.006 0.000 1.117 129 I CA 0.943 62.245 61.300 0.004 0.000 1.404 129 I CB -0.387 37.606 38.000 -0.011 0.000 1.071 129 I HN 0.136 nan 8.210 nan 0.000 0.419 130 A N 1.322 124.130 122.820 -0.020 0.000 1.873 130 A HA -0.138 4.182 4.320 -0.001 0.000 0.215 130 A C 2.270 179.856 177.584 0.004 0.000 1.186 130 A CA 1.331 53.350 52.037 -0.031 0.000 0.616 130 A CB -0.748 18.201 19.000 -0.085 0.000 0.823 130 A HN 0.350 nan 8.150 nan 0.000 0.442 131 I N -0.743 119.850 120.570 0.037 0.000 2.361 131 I HA -0.227 3.942 4.170 -0.001 0.000 0.251 131 I C 2.489 178.622 176.117 0.028 0.000 1.133 131 I CA 1.695 63.022 61.300 0.045 0.000 1.413 131 I CB -0.238 37.804 38.000 0.071 0.000 1.073 131 I HN 0.248 nan 8.210 nan 0.000 0.424 132 K N 1.675 122.089 120.400 0.024 0.000 2.026 132 K HA -0.173 4.146 4.320 -0.001 0.000 0.208 132 K C 2.249 178.855 176.600 0.010 0.000 1.048 132 K CA 2.102 58.399 56.287 0.016 0.000 0.929 132 K CB -0.434 32.074 32.500 0.014 0.000 0.713 132 K HN 0.360 nan 8.250 nan 0.000 0.439 133 S N -0.229 115.474 115.700 0.005 0.000 2.469 133 S HA -0.100 4.369 4.470 -0.001 0.000 0.238 133 S C 1.639 176.239 174.600 0.001 0.000 0.998 133 S CA 0.957 59.157 58.200 0.000 0.000 0.957 133 S CB -0.174 63.022 63.200 -0.007 0.000 0.764 133 S HN 0.308 nan 8.310 nan 0.000 0.514 134 K N 1.107 121.511 120.400 0.005 0.000 2.172 134 K HA 0.402 4.722 4.320 -0.001 0.000 0.203 134 K C 0.486 177.091 176.600 0.009 0.000 1.040 134 K CA 0.832 57.123 56.287 0.006 0.000 0.974 134 K CB 0.191 32.697 32.500 0.009 0.000 0.857 134 K HN 0.332 nan 8.250 nan 0.000 0.464 135 A N 2.027 124.854 122.820 0.013 0.000 2.984 135 A HA 0.255 4.575 4.320 -0.001 0.000 0.320 135 A C -2.319 175.273 177.584 0.014 0.000 1.142 135 A CA -1.073 50.971 52.037 0.013 0.000 0.772 135 A CB 0.621 19.629 19.000 0.015 0.000 1.195 135 A HN -0.058 nan 8.150 nan 0.000 0.459 136 P HA -0.194 nan 4.420 nan 0.000 0.222 136 P C 1.286 178.593 177.300 0.012 0.000 1.142 136 P CA 1.719 64.826 63.100 0.011 0.000 0.788 136 P CB 0.241 31.946 31.700 0.009 0.000 0.767 137 A N -0.488 122.338 122.820 0.011 0.000 2.119 137 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 137 A C 1.405 178.997 177.584 0.013 0.000 1.152 137 A CA 0.096 52.139 52.037 0.011 0.000 0.708 137 A CB -0.887 18.119 19.000 0.010 0.000 0.805 137 A HN 0.158 nan 8.150 nan 0.000 0.460 138 I N 1.348 121.927 120.570 0.015 0.000 2.556 138 I HA 0.035 4.205 4.170 -0.001 0.000 0.284 138 I C -0.170 175.957 176.117 0.017 0.000 1.114 138 I CA 0.029 61.339 61.300 0.017 0.000 1.418 138 I CB 0.787 38.800 38.000 0.020 0.000 1.394 138 I HN 0.299 nan 8.210 nan 0.000 0.552 139 E N 5.728 125.938 120.200 0.016 0.000 2.130 139 E HA 0.330 4.679 4.350 -0.001 0.000 0.284 139 E C -1.016 175.593 176.600 0.015 0.000 1.018 139 E CA -0.496 55.913 56.400 0.015 0.000 0.817 139 E CB 1.713 31.420 29.700 0.013 0.000 1.078 139 E HN 0.286 nan 8.360 nan 0.000 0.396 140 V N 3.393 123.318 119.914 0.018 0.000 2.427 140 V HA 0.263 4.383 4.120 -0.001 0.000 0.286 140 V C 0.040 176.141 176.094 0.012 0.000 1.034 140 V CA -0.449 61.862 62.300 0.018 0.000 0.893 140 V CB 1.868 33.710 31.823 0.032 0.000 0.982 140 V HN 0.668 nan 8.190 nan 0.000 0.452 141 T N 3.532 118.088 114.554 0.003 0.000 2.833 141 T HA 0.409 4.758 4.350 -0.001 0.000 0.297 141 T C -0.070 174.623 174.700 -0.011 0.000 1.015 141 T CA -0.469 61.630 62.100 -0.002 0.000 0.963 141 T CB 1.081 69.948 68.868 -0.002 0.000 0.955 141 T HN 0.823 nan 8.240 nan 0.000 0.449 142 S N 3.335 119.031 115.700 -0.007 0.000 2.565 142 S HA 0.851 5.321 4.470 -0.001 0.000 0.290 142 S C -0.734 173.853 174.600 -0.020 0.000 1.150 142 S CA -0.950 57.241 58.200 -0.015 0.000 1.058 142 S CB 1.555 64.759 63.200 0.006 0.000 1.032 142 S HN 0.553 nan 8.310 nan 0.000 0.510 143 L N 1.464 122.668 121.223 -0.032 0.000 2.505 143 L HA 0.771 5.111 4.340 -0.001 0.000 0.266 143 L C -0.509 176.324 176.870 -0.061 0.000 0.954 143 L CA -0.480 54.331 54.840 -0.048 0.000 0.852 143 L CB 1.517 43.540 42.059 -0.060 0.000 1.282 143 L HN 1.028 nan 8.230 nan 0.000 0.403 144 A N 3.514 126.293 122.820 -0.068 0.000 2.354 144 A HA 0.615 4.934 4.320 -0.001 0.000 0.269 144 A C -0.283 177.195 177.584 -0.178 0.000 1.109 144 A CA -0.233 51.759 52.037 -0.074 0.000 0.800 144 A CB 0.307 19.279 19.000 -0.048 0.000 1.045 144 A HN 0.887 nan 8.150 nan 0.000 0.489 145 C N 4.225 123.381 119.300 -0.239 0.000 3.335 145 C HA 0.318 4.778 4.460 -0.001 0.000 0.217 145 C C -1.182 173.601 174.990 -0.344 0.000 1.330 145 C CA -0.642 58.039 59.018 -0.562 0.000 1.470 145 C CB 0.203 27.111 27.740 -1.386 0.000 1.806 145 C HN 0.809 nan 8.230 nan 0.000 0.468 146 P HA -0.170 nan 4.420 nan 0.000 0.219 146 P C 1.186 178.481 177.300 -0.008 0.000 1.146 146 P CA 1.505 64.576 63.100 -0.047 0.000 0.808 146 P CB 0.362 32.041 31.700 -0.034 0.000 0.779 147 K N -1.241 119.143 120.400 -0.027 0.000 2.288 147 K HA 0.019 4.338 4.320 -0.001 0.000 0.201 147 K C 2.168 178.911 176.600 0.239 0.000 1.048 147 K CA 0.651 56.990 56.287 0.087 0.000 0.956 147 K CB -0.362 32.194 32.500 0.094 0.000 0.746 147 K HN 0.213 nan 8.250 nan 0.000 0.461 148 F N 0.345 120.254 119.950 -0.069 0.000 2.051 148 F HA -0.280 4.246 4.527 -0.001 0.000 0.296 148 F C 2.342 178.133 175.800 -0.015 0.000 1.122 148 F CA 0.451 58.385 58.000 -0.111 0.000 1.201 148 F CB -0.397 38.374 39.000 -0.381 0.000 0.978 148 F HN -0.218 nan 8.300 nan 0.000 0.472 149 V N 0.736 120.792 119.914 0.237 0.000 2.317 149 V HA -0.269 3.850 4.120 -0.001 0.000 0.251 149 V C -0.735 175.356 176.094 -0.005 0.000 1.065 149 V CA 2.219 64.522 62.300 0.006 0.000 1.049 149 V CB -1.700 30.029 31.823 -0.156 0.000 0.651 149 V HN 0.180 nan 8.190 nan 0.000 0.450 150 P HA -0.078 nan 4.420 nan 0.000 0.219 150 P C 1.800 179.138 177.300 0.062 0.000 1.150 150 P CA 1.315 64.441 63.100 0.044 0.000 0.814 150 P CB -0.036 31.692 31.700 0.046 0.000 0.787 151 I N -1.336 119.279 120.570 0.074 0.000 2.286 151 I HA -0.200 3.970 4.170 -0.001 0.000 0.248 151 I C 2.005 178.195 176.117 0.120 0.000 1.115 151 I CA 1.327 62.668 61.300 0.069 0.000 1.392 151 I CB -0.481 37.540 38.000 0.036 0.000 1.065 151 I HN -0.139 nan 8.210 nan 0.000 0.418 152 V N 0.147 120.147 119.914 0.143 0.000 2.346 152 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 152 V C 2.420 178.639 176.094 0.207 0.000 1.037 152 V CA 1.426 63.859 62.300 0.222 0.000 1.029 152 V CB -0.533 31.390 31.823 0.166 0.000 0.663 152 V HN 0.338 nan 8.190 nan 0.000 0.454 153 E N 0.522 120.811 120.200 0.148 0.000 2.110 153 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 153 E C 2.268 178.923 176.600 0.092 0.000 0.988 153 E CA 1.469 57.943 56.400 0.123 0.000 0.804 153 E CB -0.315 29.443 29.700 0.096 0.000 0.745 153 E HN 0.498 nan 8.360 nan 0.000 0.458 154 S N 0.762 116.507 115.700 0.075 0.000 2.603 154 S HA -0.072 4.398 4.470 -0.001 0.000 0.229 154 S C 0.629 175.237 174.600 0.014 0.000 0.972 154 S CA 0.221 58.445 58.200 0.041 0.000 0.935 154 S CB -0.583 62.634 63.200 0.028 0.000 0.769 154 S HN 0.416 nan 8.310 nan 0.000 0.536 155 N N 0.956 119.680 118.700 0.041 0.000 2.727 155 N HA -0.229 4.511 4.740 -0.001 0.000 0.249 155 N C -0.233 175.138 175.510 -0.231 0.000 1.048 155 N CA 0.315 53.328 53.050 -0.062 0.000 0.714 155 N CB -0.622 37.828 38.487 -0.062 0.000 0.959 155 N HN 0.507 nan 8.380 nan 0.000 0.544 156 Q N -0.256 119.445 119.800 -0.165 0.000 2.115 156 Q HA 0.060 4.399 4.340 -0.001 0.000 0.249 156 Q C 0.103 176.014 176.000 -0.148 0.000 0.830 156 Q CA -0.392 55.302 55.803 -0.180 0.000 1.104 156 Q CB 0.207 28.899 28.738 -0.077 0.000 1.207 156 Q HN 0.648 nan 8.270 nan 0.000 0.464 157 Y N -1.902 118.372 120.300 -0.043 0.000 2.632 157 Y HA 0.165 4.714 4.550 -0.001 0.000 0.301 157 Y C 1.409 177.275 175.900 -0.057 0.000 1.172 157 Y CA 0.145 58.204 58.100 -0.067 0.000 1.328 157 Y CB -0.084 38.331 38.460 -0.076 0.000 1.016 157 Y HN -0.070 nan 8.280 nan 0.000 0.529 158 R N 0.427 120.841 120.500 -0.143 0.000 2.373 158 R HA 0.143 4.483 4.340 -0.001 0.000 0.221 158 R C 0.705 176.968 176.300 -0.062 0.000 0.893 158 R CA 0.468 56.531 56.100 -0.060 0.000 1.049 158 R CB 0.334 30.561 30.300 -0.121 0.000 1.119 158 R HN 0.382 nan 8.270 nan 0.000 0.535 159 S N 0.186 115.836 115.700 -0.083 0.000 2.573 159 S HA -0.044 4.425 4.470 -0.001 0.000 0.277 159 S C 1.388 175.965 174.600 -0.039 0.000 1.346 159 S CA 0.018 58.181 58.200 -0.060 0.000 1.034 159 S CB 1.580 64.743 63.200 -0.062 0.000 0.879 159 S HN 0.254 nan 8.310 nan 0.000 0.528 160 S N 1.862 117.543 115.700 -0.031 0.000 2.382 160 S HA -0.134 4.336 4.470 -0.001 0.000 0.228 160 S C 1.714 176.301 174.600 -0.021 0.000 1.027 160 S CA 1.120 59.306 58.200 -0.023 0.000 0.991 160 S CB -1.196 61.993 63.200 -0.018 0.000 0.823 160 S HN 0.647 nan 8.310 nan 0.000 0.469 161 V N 3.041 122.942 119.914 -0.021 0.000 2.255 161 V HA -0.196 3.923 4.120 -0.001 0.000 0.247 161 V C 3.202 179.285 176.094 -0.018 0.000 1.051 161 V CA 1.819 64.110 62.300 -0.015 0.000 1.018 161 V CB -1.746 30.069 31.823 -0.013 0.000 0.641 161 V HN 0.674 nan 8.190 nan 0.000 0.445 162 A N 0.077 122.879 122.820 -0.030 0.000 1.892 162 A HA -0.307 4.013 4.320 -0.001 0.000 0.218 162 A C 2.274 179.817 177.584 -0.069 0.000 1.188 162 A CA 2.409 54.415 52.037 -0.052 0.000 0.631 162 A CB -0.555 18.414 19.000 -0.051 0.000 0.822 162 A HN 0.610 nan 8.150 nan 0.000 0.447 163 K N -0.421 119.949 120.400 -0.050 0.000 2.103 163 K HA -0.150 4.169 4.320 -0.001 0.000 0.207 163 K C 1.888 178.471 176.600 -0.028 0.000 1.048 163 K CA 1.449 57.709 56.287 -0.046 0.000 0.930 163 K CB -0.117 32.366 32.500 -0.028 0.000 0.716 163 K HN 0.283 nan 8.250 nan 0.000 0.444 164 K N 0.856 121.247 120.400 -0.014 0.000 2.103 164 K HA -0.012 4.307 4.320 -0.001 0.000 0.204 164 K C 2.086 178.697 176.600 0.019 0.000 1.052 164 K CA 1.062 57.350 56.287 0.002 0.000 0.945 164 K CB -0.262 32.240 32.500 0.003 0.000 0.722 164 K HN 0.217 nan 8.250 nan 0.000 0.443 165 I N 0.695 121.279 120.570 0.024 0.000 2.163 165 I HA -0.225 3.944 4.170 -0.001 0.000 0.240 165 I C 2.252 178.452 176.117 0.138 0.000 1.081 165 I CA 0.790 62.134 61.300 0.074 0.000 1.353 165 I CB -0.385 37.666 38.000 0.085 0.000 1.054 165 I HN -0.193 nan 8.210 nan 0.000 0.407 166 V N 1.297 121.240 119.914 0.047 0.000 2.324 166 V HA -0.346 3.773 4.120 -0.001 0.000 0.250 166 V C 2.740 178.897 176.094 0.105 0.000 1.060 166 V CA 2.130 64.447 62.300 0.029 0.000 1.042 166 V CB -1.118 30.541 31.823 -0.272 0.000 0.650 166 V HN 0.511 nan 8.190 nan 0.000 0.450 167 A N 1.002 123.846 122.820 0.041 0.000 1.851 167 A HA -0.289 4.031 4.320 -0.001 0.000 0.216 167 A C 2.227 179.841 177.584 0.050 0.000 1.195 167 A CA 2.140 54.200 52.037 0.038 0.000 0.622 167 A CB -0.614 18.397 19.000 0.018 0.000 0.831 167 A HN 0.793 nan 8.150 nan 0.000 0.444 168 E N -1.109 119.120 120.200 0.048 0.000 2.077 168 E HA -0.138 4.212 4.350 -0.001 0.000 0.193 168 E C 1.762 178.386 176.600 0.039 0.000 0.989 168 E CA 1.649 58.071 56.400 0.037 0.000 0.800 168 E CB -0.885 28.834 29.700 0.031 0.000 0.746 168 E HN 0.406 nan 8.360 nan 0.000 0.452 169 T N 1.365 115.960 114.554 0.068 0.000 2.821 169 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 169 T C 1.701 176.412 174.700 0.019 0.000 1.046 169 T CA 1.003 63.119 62.100 0.026 0.000 1.139 169 T CB -0.124 68.754 68.868 0.016 0.000 0.871 169 T HN 0.137 nan 8.240 nan 0.000 0.454 170 L N 0.991 122.262 121.223 0.080 0.000 2.554 170 L HA 0.071 4.411 4.340 -0.001 0.000 0.226 170 L C 2.564 179.455 176.870 0.035 0.000 1.137 170 L CA 0.418 55.295 54.840 0.061 0.000 0.863 170 L CB -0.372 41.745 42.059 0.096 0.000 0.985 170 L HN 0.187 nan 8.230 nan 0.000 0.451 171 Q N 0.990 120.807 119.800 0.029 0.000 2.291 171 Q HA -0.139 4.201 4.340 -0.001 0.000 0.206 171 Q C 2.118 178.126 176.000 0.014 0.000 0.976 171 Q CA 1.577 57.394 55.803 0.022 0.000 0.875 171 Q CB -0.121 28.628 28.738 0.018 0.000 0.927 171 Q HN 0.441 nan 8.270 nan 0.000 0.450 172 A N -0.687 122.136 122.820 0.005 0.000 2.119 172 A HA -0.014 4.306 4.320 -0.001 0.000 0.217 172 A C 1.651 179.235 177.584 0.001 0.000 1.153 172 A CA 0.791 52.827 52.037 -0.002 0.000 0.692 172 A CB -0.249 18.742 19.000 -0.015 0.000 0.799 172 A HN 0.425 nan 8.150 nan 0.000 0.458 173 L N -0.544 120.683 121.223 0.007 0.000 2.585 173 L HA 0.060 4.399 4.340 -0.001 0.000 0.226 173 L C 0.385 177.269 176.870 0.023 0.000 1.113 173 L CA -0.279 54.568 54.840 0.010 0.000 0.876 173 L CB -0.147 41.917 42.059 0.008 0.000 1.072 173 L HN 0.320 nan 8.230 nan 0.000 0.468 174 Q N 1.041 120.857 119.800 0.027 0.000 2.395 174 Q HA 0.101 4.440 4.340 -0.001 0.000 0.271 174 Q C 0.874 176.893 176.000 0.033 0.000 1.026 174 Q CA 0.219 56.044 55.803 0.038 0.000 0.900 174 Q CB 1.119 29.877 28.738 0.033 0.000 1.266 174 Q HN 0.247 nan 8.270 nan 0.000 0.430 175 L N 0.668 121.917 121.223 0.042 0.000 4.232 175 L HA -0.301 4.039 4.340 -0.001 0.000 0.415 175 L C 0.784 177.672 176.870 0.030 0.000 1.168 175 L CA 0.754 55.613 54.840 0.032 0.000 0.966 175 L CB -0.960 41.110 42.059 0.019 0.000 2.052 175 L HN 0.648 nan 8.230 nan 0.000 0.887 176 K N 0.124 120.546 120.400 0.036 0.000 2.358 176 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 176 K C 1.436 178.056 176.600 0.034 0.000 1.030 176 K CA 0.550 56.854 56.287 0.028 0.000 1.097 176 K CB 0.905 33.417 32.500 0.020 0.000 0.862 176 K HN 0.487 nan 8.250 nan 0.000 0.534 177 G N 2.338 111.169 108.800 0.052 0.000 2.160 177 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.251 177 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.251 177 G C 0.088 175.020 174.900 0.055 0.000 1.008 177 G CA -0.006 45.130 45.100 0.060 0.000 0.724 177 G HN 0.191 nan 8.290 nan 0.000 0.514 178 L N 0.561 121.809 121.223 0.041 0.000 2.416 178 L HA 0.381 4.721 4.340 -0.001 0.000 0.272 178 L C 1.214 178.074 176.870 -0.017 0.000 1.161 178 L CA 0.228 55.072 54.840 0.008 0.000 0.845 178 L CB 0.658 42.711 42.059 -0.011 0.000 1.119 178 L HN 0.344 nan 8.230 nan 0.000 0.464 179 D N -0.772 119.614 120.400 -0.024 0.000 2.469 179 D HA 0.068 4.707 4.640 -0.001 0.000 0.213 179 D C -0.062 176.199 176.300 -0.066 0.000 1.135 179 D CA -0.075 53.896 54.000 -0.049 0.000 0.834 179 D CB 0.718 41.520 40.800 0.004 0.000 1.009 179 D HN 0.403 nan 8.370 nan 0.000 0.507 180 T N 0.657 115.179 114.554 -0.054 0.000 3.032 180 T HA 0.460 4.809 4.350 -0.001 0.000 0.312 180 T C -1.677 172.998 174.700 -0.042 0.000 1.078 180 T CA -0.663 61.412 62.100 -0.042 0.000 1.028 180 T CB 2.027 70.884 68.868 -0.018 0.000 1.091 180 T HN 0.075 nan 8.240 nan 0.000 0.457 181 L N 4.067 125.265 121.223 -0.042 0.000 2.372 181 L HA 0.661 5.001 4.340 -0.001 0.000 0.274 181 L C -1.190 175.661 176.870 -0.032 0.000 0.988 181 L CA -0.639 54.178 54.840 -0.037 0.000 0.833 181 L CB 0.954 42.995 42.059 -0.030 0.000 1.236 181 L HN 0.692 nan 8.230 nan 0.000 0.410 182 I N 6.010 126.539 120.570 -0.069 0.000 2.396 182 I HA 0.162 4.332 4.170 -0.001 0.000 0.289 182 I C 0.002 176.069 176.117 -0.083 0.000 1.056 182 I CA -0.299 60.941 61.300 -0.099 0.000 1.365 182 I CB 0.815 38.668 38.000 -0.246 0.000 1.407 182 I HN 0.488 nan 8.210 nan 0.000 0.509 183 L N 7.184 128.407 121.223 0.000 0.000 2.415 183 L HA 0.143 4.483 4.340 -0.001 0.000 0.269 183 L C 1.503 178.358 176.870 -0.024 0.000 1.244 183 L CA -0.156 54.739 54.840 0.091 0.000 1.113 183 L CB -0.147 41.988 42.059 0.126 0.000 1.352 183 L HN 0.804 nan 8.230 nan 0.000 0.433 184 G N 1.392 110.120 108.800 -0.120 0.000 3.186 184 G HA2 0.010 3.969 3.960 -0.001 0.000 0.214 184 G HA3 0.010 3.969 3.960 -0.001 0.000 0.214 184 G C 0.127 174.905 174.900 -0.203 0.000 1.222 184 G CA -0.018 44.967 45.100 -0.192 0.000 0.921 184 G HN 0.592 nan 8.290 nan 0.000 0.504 185 C N 0.233 119.260 119.300 -0.455 0.000 2.642 185 C HA 0.493 4.952 4.460 -0.001 0.000 0.344 185 C C 1.724 176.475 174.990 -0.398 0.000 1.110 185 C CA 0.013 58.638 59.018 -0.654 0.000 1.298 185 C CB 0.763 27.468 27.740 -1.725 0.000 1.827 185 C HN 0.423 nan 8.230 nan 0.000 0.467 186 T N 0.549 115.001 114.554 -0.170 0.000 3.139 186 T HA -0.118 4.232 4.350 -0.001 0.000 0.267 186 T C 1.003 175.591 174.700 -0.187 0.000 1.164 186 T CA 1.621 63.645 62.100 -0.127 0.000 1.075 186 T CB -0.482 68.333 68.868 -0.089 0.000 0.904 186 T HN 0.905 nan 8.240 nan 0.000 0.540 187 H N -0.817 118.133 119.070 -0.199 0.000 2.486 187 H HA 0.233 4.788 4.556 -0.001 0.000 0.287 187 H C 1.436 176.759 175.328 -0.008 0.000 1.010 187 H CA 0.827 56.804 56.048 -0.119 0.000 1.324 187 H CB -0.096 29.673 29.762 0.012 0.000 1.446 187 H HN 0.295 nan 8.280 nan 0.000 0.537 188 Y N 0.047 120.349 120.300 0.003 0.000 2.315 188 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 188 Y C -0.760 175.057 175.900 -0.138 0.000 1.154 188 Y CA -0.025 58.048 58.100 -0.044 0.000 1.229 188 Y CB -1.711 36.780 38.460 0.051 0.000 0.980 188 Y HN 0.309 nan 8.280 nan 0.000 0.540 189 P HA -0.106 nan 4.420 nan 0.000 0.222 189 P C 1.323 178.483 177.300 -0.233 0.000 1.147 189 P CA 1.149 64.211 63.100 -0.062 0.000 0.790 189 P CB -0.092 31.590 31.700 -0.030 0.000 0.780 190 L N -2.092 118.785 121.223 -0.576 0.000 2.552 190 L HA -0.021 4.319 4.340 -0.001 0.000 0.227 190 L C 1.793 178.420 176.870 -0.406 0.000 1.146 190 L CA 1.195 55.541 54.840 -0.824 0.000 0.858 190 L CB -0.511 40.770 42.059 -1.297 0.000 0.969 190 L HN -0.030 nan 8.230 nan 0.000 0.451 191 L N -1.699 119.388 121.223 -0.226 0.000 2.766 191 L HA 0.158 4.498 4.340 -0.001 0.000 0.242 191 L C 2.258 179.074 176.870 -0.090 0.000 1.136 191 L CA -0.058 54.688 54.840 -0.156 0.000 0.933 191 L CB -0.026 41.858 42.059 -0.292 0.000 1.241 191 L HN 0.118 nan 8.230 nan 0.000 0.522 192 R N 1.720 122.204 120.500 -0.027 0.000 2.134 192 R HA -0.189 4.150 4.340 -0.001 0.000 0.248 192 R C -0.517 175.792 176.300 0.014 0.000 1.143 192 R CA 2.278 58.388 56.100 0.016 0.000 0.957 192 R CB -0.992 29.353 30.300 0.074 0.000 0.867 192 R HN 0.210 nan 8.270 nan 0.000 0.441 193 P HA -0.110 nan 4.420 nan 0.000 0.218 193 P C 1.314 178.615 177.300 0.001 0.000 1.149 193 P CA 1.215 64.331 63.100 0.026 0.000 0.817 193 P CB -0.001 31.727 31.700 0.046 0.000 0.785 194 V N 0.264 120.166 119.914 -0.021 0.000 2.379 194 V HA -0.178 3.942 4.120 -0.001 0.000 0.245 194 V C 2.730 178.788 176.094 -0.060 0.000 1.044 194 V CA 1.379 63.651 62.300 -0.048 0.000 1.036 194 V CB -0.962 30.808 31.823 -0.088 0.000 0.664 194 V HN -0.015 nan 8.190 nan 0.000 0.453 195 I N -0.136 120.387 120.570 -0.078 0.000 2.252 195 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 195 I C 2.630 178.736 176.117 -0.019 0.000 1.102 195 I CA 1.397 62.663 61.300 -0.058 0.000 1.385 195 I CB -0.314 37.650 38.000 -0.060 0.000 1.064 195 I HN 0.323 nan 8.210 nan 0.000 0.414 196 Q N 1.476 121.269 119.800 -0.010 0.000 2.124 196 Q HA -0.244 4.095 4.340 -0.001 0.000 0.202 196 Q C 1.822 177.828 176.000 0.010 0.000 0.977 196 Q CA 2.083 57.886 55.803 -0.001 0.000 0.850 196 Q CB -0.384 28.358 28.738 0.007 0.000 0.901 196 Q HN 0.451 nan 8.270 nan 0.000 0.429 197 N N -1.224 117.481 118.700 0.008 0.000 2.142 197 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 197 N C 1.386 176.910 175.510 0.023 0.000 1.023 197 N CA 1.553 54.613 53.050 0.015 0.000 0.852 197 N CB -0.107 38.384 38.487 0.006 0.000 0.998 197 N HN 0.153 nan 8.380 nan 0.000 0.424 198 V N 0.445 120.367 119.914 0.014 0.000 2.379 198 V HA -0.136 3.983 4.120 -0.001 0.000 0.245 198 V C 2.221 178.343 176.094 0.046 0.000 1.044 198 V CA 1.216 63.530 62.300 0.024 0.000 1.036 198 V CB -0.412 31.420 31.823 0.015 0.000 0.664 198 V HN 0.402 nan 8.190 nan 0.000 0.453 199 M N -0.627 118.995 119.600 0.037 0.000 2.288 199 M HA 0.253 4.733 4.480 -0.001 0.000 0.266 199 M C 1.145 177.521 176.300 0.127 0.000 1.072 199 M CA 1.387 56.713 55.300 0.043 0.000 1.132 199 M CB -1.016 31.566 32.600 -0.030 0.000 1.386 199 M HN 0.519 nan 8.290 nan 0.000 0.432 200 G N -0.039 108.829 108.800 0.113 0.000 2.570 200 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.686 200 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.686 200 G C 0.346 175.358 174.900 0.187 0.000 1.257 200 G CA -0.086 45.155 45.100 0.236 0.000 0.846 200 G HN 0.310 nan 8.290 nan 0.000 0.627 201 S N -0.923 114.905 115.700 0.214 0.000 2.603 201 S HA -0.030 4.439 4.470 -0.001 0.000 0.229 201 S C 1.470 176.155 174.600 0.140 0.000 0.972 201 S CA 1.701 59.976 58.200 0.125 0.000 0.935 201 S CB -0.524 62.729 63.200 0.088 0.000 0.769 201 S HN 1.446 nan 8.310 nan 0.000 0.536 202 H N -0.754 118.321 119.070 0.008 0.000 2.553 202 H HA 0.525 5.080 4.556 -0.001 0.000 0.265 202 H C -0.018 175.316 175.328 0.009 0.000 0.964 202 H CA -0.217 55.836 56.048 0.008 0.000 1.156 202 H CB -0.011 29.755 29.762 0.007 0.000 1.411 202 H HN 0.237 nan 8.280 nan 0.000 0.558 203 V N 2.190 121.851 119.914 -0.421 0.000 2.398 203 V HA 0.177 4.297 4.120 -0.001 0.000 0.286 203 V C 0.080 176.092 176.094 -0.136 0.000 1.026 203 V CA -0.727 61.373 62.300 -0.333 0.000 0.868 203 V CB 1.576 33.148 31.823 -0.418 0.000 0.982 203 V HN 0.368 nan 8.190 nan 0.000 0.443 204 T N 6.710 121.214 114.554 -0.084 0.000 2.771 204 T HA 0.472 4.821 4.350 -0.001 0.000 0.291 204 T C -0.326 174.356 174.700 -0.029 0.000 0.954 204 T CA -0.348 61.729 62.100 -0.038 0.000 1.045 204 T CB 0.698 69.554 68.868 -0.019 0.000 0.917 204 T HN 0.162 nan 8.240 nan 0.000 0.484 205 L N 4.453 125.668 121.223 -0.013 0.000 2.292 205 L HA 0.455 4.794 4.340 -0.001 0.000 0.284 205 L C -0.005 176.874 176.870 0.015 0.000 1.065 205 L CA -0.664 54.177 54.840 0.001 0.000 0.806 205 L CB 0.822 42.889 42.059 0.013 0.000 1.175 205 L HN 0.523 nan 8.230 nan 0.000 0.431 206 I N 3.133 123.714 120.570 0.017 0.000 2.339 206 I HA 0.177 4.346 4.170 -0.001 0.000 0.290 206 I C 0.154 176.295 176.117 0.041 0.000 0.994 206 I CA -0.517 60.800 61.300 0.029 0.000 1.191 206 I CB 1.361 39.379 38.000 0.029 0.000 1.343 206 I HN 0.484 nan 8.210 nan 0.000 0.458 207 D N 4.799 125.228 120.400 0.049 0.000 2.441 207 D HA 0.169 4.808 4.640 -0.001 0.000 0.221 207 D C 0.984 177.319 176.300 0.060 0.000 1.156 207 D CA 0.094 54.129 54.000 0.057 0.000 0.896 207 D CB 1.095 41.935 40.800 0.067 0.000 1.028 207 D HN 0.398 nan 8.370 nan 0.000 0.509 208 S N 2.277 118.018 115.700 0.068 0.000 2.359 208 S HA -0.164 4.305 4.470 -0.001 0.000 0.223 208 S C 1.937 176.574 174.600 0.062 0.000 1.039 208 S CA 1.532 59.785 58.200 0.090 0.000 1.042 208 S CB -0.176 63.112 63.200 0.147 0.000 0.915 208 S HN 0.718 nan 8.310 nan 0.000 0.439 209 G N 0.782 109.611 108.800 0.048 0.000 2.432 209 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.219 209 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.219 209 G C 1.505 176.434 174.900 0.047 0.000 1.135 209 G CA 0.925 46.050 45.100 0.040 0.000 0.767 209 G HN 0.586 nan 8.290 nan 0.000 0.550 210 A N 0.818 123.671 122.820 0.055 0.000 1.930 210 A HA 0.009 4.328 4.320 -0.001 0.000 0.217 210 A C 2.211 179.821 177.584 0.043 0.000 1.175 210 A CA 1.740 53.810 52.037 0.055 0.000 0.627 210 A CB -0.213 18.824 19.000 0.062 0.000 0.815 210 A HN 0.294 nan 8.150 nan 0.000 0.443 211 E N -0.198 120.028 120.200 0.043 0.000 2.204 211 E HA -0.100 4.250 4.350 -0.001 0.000 0.194 211 E C 1.978 178.597 176.600 0.031 0.000 0.989 211 E CA 1.488 57.910 56.400 0.037 0.000 0.824 211 E CB -0.769 28.956 29.700 0.041 0.000 0.756 211 E HN 0.609 nan 8.360 nan 0.000 0.477 212 T N 1.311 115.884 114.554 0.032 0.000 2.788 212 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 212 T C 2.183 176.899 174.700 0.027 0.000 1.044 212 T CA 0.987 63.102 62.100 0.025 0.000 1.139 212 T CB -0.238 68.644 68.868 0.023 0.000 0.867 212 T HN -0.022 nan 8.240 nan 0.000 0.454 213 V N 1.627 121.560 119.914 0.031 0.000 2.380 213 V HA -0.176 3.944 4.120 -0.001 0.000 0.251 213 V C 2.848 178.961 176.094 0.031 0.000 1.063 213 V CA 2.002 64.321 62.300 0.031 0.000 1.055 213 V CB -1.383 30.458 31.823 0.030 0.000 0.657 213 V HN 0.615 nan 8.190 nan 0.000 0.455 214 G N -0.845 107.972 108.800 0.029 0.000 2.440 214 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.218 214 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.218 214 G C 1.544 176.461 174.900 0.030 0.000 1.154 214 G CA 1.004 46.121 45.100 0.028 0.000 0.767 214 G HN 0.591 nan 8.290 nan 0.000 0.552 215 E N -0.130 120.086 120.200 0.027 0.000 2.106 215 E HA -0.075 4.274 4.350 -0.001 0.000 0.192 215 E C 2.642 179.269 176.600 0.044 0.000 0.984 215 E CA 0.808 57.224 56.400 0.026 0.000 0.806 215 E CB -0.060 29.650 29.700 0.016 0.000 0.750 215 E HN 0.233 nan 8.360 nan 0.000 0.458 216 V N 0.729 120.670 119.914 0.045 0.000 2.287 216 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 216 V C 2.495 178.634 176.094 0.074 0.000 1.053 216 V CA 1.972 64.307 62.300 0.059 0.000 1.027 216 V CB -0.757 31.093 31.823 0.045 0.000 0.646 216 V HN 0.348 nan 8.190 nan 0.000 0.447 217 S N 0.499 116.235 115.700 0.060 0.000 2.359 217 S HA -0.314 4.156 4.470 -0.001 0.000 0.223 217 S C 2.087 176.733 174.600 0.078 0.000 1.039 217 S CA 2.624 60.862 58.200 0.064 0.000 1.042 217 S CB -0.357 62.872 63.200 0.048 0.000 0.915 217 S HN 0.666 nan 8.310 nan 0.000 0.439 218 M N 0.975 120.617 119.600 0.071 0.000 2.229 218 M HA 0.159 4.639 4.480 -0.001 0.000 0.264 218 M C 1.736 178.113 176.300 0.129 0.000 1.063 218 M CA 1.599 56.947 55.300 0.080 0.000 1.114 218 M CB -0.878 31.751 32.600 0.049 0.000 1.387 218 M HN 0.300 nan 8.290 nan 0.000 0.420 219 L N -0.258 121.056 121.223 0.152 0.000 2.141 219 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 219 L C 2.423 179.516 176.870 0.372 0.000 1.094 219 L CA 0.943 55.955 54.840 0.287 0.000 0.763 219 L CB -0.763 41.472 42.059 0.294 0.000 0.908 219 L HN 0.422 nan 8.230 nan 0.000 0.437 220 L N -0.618 120.743 121.223 0.230 0.000 2.046 220 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 220 L C 2.170 179.145 176.870 0.175 0.000 1.077 220 L CA 1.092 56.051 54.840 0.198 0.000 0.747 220 L CB -0.585 41.553 42.059 0.131 0.000 0.896 220 L HN 0.283 nan 8.230 nan 0.000 0.432 221 D N -0.982 119.500 120.400 0.138 0.000 2.123 221 D HA -0.200 4.440 4.640 -0.001 0.000 0.200 221 D C 1.919 178.254 176.300 0.059 0.000 0.976 221 D CA 1.087 55.139 54.000 0.086 0.000 0.831 221 D CB -0.193 40.648 40.800 0.068 0.000 0.974 221 D HN 0.265 nan 8.370 nan 0.000 0.469 222 Y N 0.495 120.770 120.300 -0.042 0.000 2.097 222 Y HA -0.211 4.339 4.550 -0.001 0.000 0.282 222 Y C 1.657 177.399 175.900 -0.263 0.000 1.152 222 Y CA 1.574 59.552 58.100 -0.202 0.000 1.136 222 Y CB -0.428 37.825 38.460 -0.344 0.000 0.975 222 Y HN -0.143 nan 8.280 nan 0.000 0.498 223 F N 0.705 120.724 119.950 0.114 0.000 2.773 223 F HA 0.105 4.631 4.527 -0.001 0.000 0.304 223 F C 0.635 176.429 175.800 -0.010 0.000 1.129 223 F CA 0.630 58.652 58.000 0.036 0.000 1.378 223 F CB -0.450 38.619 39.000 0.116 0.000 1.095 223 F HN -0.011 nan 8.300 nan 0.000 0.565 224 D N 1.937 122.396 120.400 0.098 0.000 2.755 224 D HA -0.252 4.387 4.640 -0.001 0.000 0.227 224 D C 0.357 176.708 176.300 0.085 0.000 1.211 224 D CA 0.857 54.892 54.000 0.059 0.000 0.663 224 D CB -0.964 39.836 40.800 -0.001 0.000 0.983 224 D HN 0.621 nan 8.370 nan 0.000 0.407 225 I N -2.929 117.712 120.570 0.118 0.000 3.658 225 I HA 0.572 4.742 4.170 -0.001 0.000 0.328 225 I C 0.674 176.843 176.117 0.085 0.000 1.567 225 I CA -0.772 60.582 61.300 0.090 0.000 1.078 225 I CB 0.210 38.265 38.000 0.093 0.000 1.267 225 I HN 0.172 nan 8.210 nan 0.000 0.495 226 A N 1.486 124.358 122.820 0.087 0.000 2.425 226 A HA 0.179 4.499 4.320 -0.001 0.000 0.242 226 A C 0.004 177.649 177.584 0.102 0.000 1.077 226 A CA 0.018 52.115 52.037 0.101 0.000 0.781 226 A CB 0.038 19.092 19.000 0.089 0.000 1.020 226 A HN 0.590 nan 8.150 nan 0.000 0.494 227 H N 1.103 120.196 119.070 0.039 0.000 2.615 227 H HA 0.260 4.815 4.556 -0.001 0.000 0.363 227 H C 0.566 175.912 175.328 0.029 0.000 1.148 227 H CA 0.778 56.846 56.048 0.033 0.000 1.401 227 H CB 0.751 30.535 29.762 0.037 0.000 1.461 227 H HN 0.834 nan 8.280 nan 0.000 0.588 228 T N 2.538 116.984 114.554 -0.180 0.000 2.937 228 T HA 0.025 4.375 4.350 -0.001 0.000 0.316 228 T C -1.937 172.894 174.700 0.219 0.000 1.079 228 T CA -1.287 60.816 62.100 0.005 0.000 1.131 228 T CB 0.295 69.107 68.868 -0.094 0.000 1.000 228 T HN 0.502 nan 8.240 nan 0.000 0.549 229 P HA 0.062 nan 4.420 nan 0.000 0.290 229 P C -0.413 176.946 177.300 0.098 0.000 1.584 229 P CA 0.150 63.313 63.100 0.105 0.000 0.813 229 P CB -0.788 30.949 31.700 0.062 0.000 1.775 230 E N -1.175 119.113 120.200 0.147 0.000 2.293 230 E HA 0.645 4.994 4.350 -0.001 0.000 0.270 230 E C -0.914 175.731 176.600 0.075 0.000 0.879 230 E CA -1.400 55.062 56.400 0.104 0.000 0.756 230 E CB 1.229 30.992 29.700 0.105 0.000 1.208 230 E HN -0.048 nan 8.360 nan 0.000 0.428 231 A N 4.025 126.858 122.820 0.022 0.000 2.548 231 A HA 0.284 4.604 4.320 -0.001 0.000 0.247 231 A C -1.753 175.804 177.584 -0.046 0.000 1.067 231 A CA -0.868 51.150 52.037 -0.031 0.000 0.757 231 A CB -0.642 18.348 19.000 -0.018 0.000 0.996 231 A HN 0.616 nan 8.150 nan 0.000 0.504 232 P HA 0.021 nan 4.420 nan 0.000 0.267 232 P C 0.673 177.940 177.300 -0.055 0.000 1.201 232 P CA 0.134 63.165 63.100 -0.115 0.000 0.775 232 P CB 0.504 32.064 31.700 -0.233 0.000 0.854 233 T N 0.316 114.870 114.554 -0.000 0.000 2.735 233 T HA -0.077 4.272 4.350 -0.001 0.000 0.256 233 T C 0.856 175.537 174.700 -0.032 0.000 1.042 233 T CA 1.001 63.098 62.100 -0.005 0.000 1.147 233 T CB -0.310 68.569 68.868 0.019 0.000 0.865 233 T HN 0.509 nan 8.240 nan 0.000 0.421 234 Q N 2.570 122.353 119.800 -0.028 0.000 2.313 234 Q HA 0.191 4.531 4.340 -0.001 0.000 0.266 234 Q C -2.184 173.752 176.000 -0.107 0.000 0.989 234 Q CA -1.519 54.261 55.803 -0.038 0.000 0.890 234 Q CB 0.521 29.253 28.738 -0.009 0.000 1.200 234 Q HN 0.338 nan 8.270 nan 0.000 0.396 235 P HA 0.009 nan 4.420 nan 0.000 0.275 235 P C -0.782 176.423 177.300 -0.159 0.000 1.266 235 P CA -0.271 62.731 63.100 -0.163 0.000 0.793 235 P CB 0.687 32.361 31.700 -0.042 0.000 1.074 236 H N -0.022 119.070 119.070 0.037 0.000 2.722 236 H HA 0.224 4.780 4.556 -0.001 0.000 0.328 236 H C 0.234 175.501 175.328 -0.103 0.000 1.067 236 H CA 0.310 56.320 56.048 -0.064 0.000 1.447 236 H CB 0.322 30.028 29.762 -0.094 0.000 1.469 236 H HN 0.392 nan 8.280 nan 0.000 0.544 237 E N 2.812 122.966 120.200 -0.076 0.000 2.174 237 E HA 0.250 4.600 4.350 -0.001 0.000 0.282 237 E C -0.743 175.660 176.600 -0.327 0.000 0.992 237 E CA -0.389 55.943 56.400 -0.114 0.000 0.803 237 E CB 0.847 30.592 29.700 0.074 0.000 1.090 237 E HN 0.303 nan 8.360 nan 0.000 0.396 238 F N 2.779 122.615 119.950 -0.191 0.000 2.427 238 F HA 0.359 4.885 4.527 -0.001 0.000 0.348 238 F C -0.625 174.919 175.800 -0.425 0.000 1.125 238 F CA -0.708 57.225 58.000 -0.111 0.000 0.989 238 F CB 0.640 39.652 39.000 0.020 0.000 1.165 238 F HN 0.380 nan 8.300 nan 0.000 0.442 239 Y N 0.555 120.889 120.300 0.056 0.000 2.509 239 Y HA 0.685 5.235 4.550 -0.001 0.000 0.341 239 Y C 0.320 176.041 175.900 -0.297 0.000 1.038 239 Y CA -0.971 57.079 58.100 -0.083 0.000 1.089 239 Y CB 2.483 40.974 38.460 0.052 0.000 1.241 239 Y HN 0.506 nan 8.280 nan 0.000 0.468 240 T N -1.000 113.445 114.554 -0.181 0.000 2.923 240 T HA 0.262 4.612 4.350 -0.001 0.000 0.311 240 T C 0.341 174.940 174.700 -0.170 0.000 1.183 240 T CA -0.273 61.681 62.100 -0.244 0.000 1.020 240 T CB 1.038 69.671 68.868 -0.392 0.000 1.165 240 T HN 0.753 nan 8.240 nan 0.000 0.482 241 T N 0.635 115.100 114.554 -0.148 0.000 3.129 241 T HA 0.418 4.767 4.350 -0.001 0.000 0.251 241 T C 1.033 175.668 174.700 -0.108 0.000 1.117 241 T CA 0.359 62.356 62.100 -0.171 0.000 1.034 241 T CB -0.035 68.736 68.868 -0.162 0.000 0.968 241 T HN 0.762 nan 8.240 nan 0.000 0.526 242 G N 0.705 109.475 108.800 -0.050 0.000 2.971 242 G HA2 0.460 4.420 3.960 -0.001 0.000 0.235 242 G HA3 0.460 4.420 3.960 -0.001 0.000 0.235 242 G C -0.600 174.306 174.900 0.010 0.000 1.351 242 G CA -0.759 44.341 45.100 0.000 0.000 1.039 242 G HN 0.175 nan 8.290 nan 0.000 0.563 243 S N 0.169 115.896 115.700 0.045 0.000 2.780 243 S HA 0.227 4.696 4.470 -0.001 0.000 0.339 243 S C 1.816 176.463 174.600 0.077 0.000 1.183 243 S CA 0.405 58.636 58.200 0.051 0.000 1.358 243 S CB -0.321 62.914 63.200 0.059 0.000 1.167 243 S HN 1.119 nan 8.310 nan 0.000 0.556 244 A N 5.836 128.679 122.820 0.038 0.000 2.093 244 A HA -0.157 4.162 4.320 -0.001 0.000 0.222 244 A C 2.129 179.772 177.584 0.098 0.000 1.162 244 A CA 1.639 53.700 52.037 0.040 0.000 0.655 244 A CB -0.262 18.735 19.000 -0.005 0.000 0.805 244 A HN 0.884 nan 8.150 nan 0.000 0.461 245 K N -1.794 118.653 120.400 0.079 0.000 2.098 245 K HA 0.024 4.344 4.320 -0.001 0.000 0.203 245 K C 1.966 178.615 176.600 0.083 0.000 1.051 245 K CA 1.274 57.603 56.287 0.069 0.000 0.957 245 K CB -0.239 32.286 32.500 0.041 0.000 0.738 245 K HN 0.463 nan 8.250 nan 0.000 0.447 246 M N 0.818 120.474 119.600 0.093 0.000 2.296 246 M HA -0.057 4.423 4.480 -0.001 0.000 0.265 246 M C 1.626 177.986 176.300 0.100 0.000 1.064 246 M CA 1.274 56.622 55.300 0.079 0.000 1.109 246 M CB -0.365 32.280 32.600 0.076 0.000 1.396 246 M HN 0.082 nan 8.290 nan 0.000 0.430 247 F N 1.018 120.974 119.950 0.011 0.000 2.051 247 F HA -0.183 4.344 4.527 -0.001 0.000 0.296 247 F C 2.005 177.787 175.800 -0.029 0.000 1.122 247 F CA 2.356 60.363 58.000 0.010 0.000 1.201 247 F CB -0.515 38.502 39.000 0.028 0.000 0.978 247 F HN 0.249 nan 8.300 nan 0.000 0.472 248 E N -0.288 120.028 120.200 0.194 0.000 2.147 248 E HA -0.323 4.027 4.350 -0.001 0.000 0.199 248 E C 2.015 178.584 176.600 -0.052 0.000 1.005 248 E CA 1.505 57.926 56.400 0.034 0.000 0.810 248 E CB -0.253 29.471 29.700 0.039 0.000 0.736 248 E HN 0.396 nan 8.360 nan 0.000 0.460 249 E N 1.110 121.295 120.200 -0.025 0.000 2.033 249 E HA -0.193 4.157 4.350 -0.001 0.000 0.199 249 E C 1.875 178.446 176.600 -0.049 0.000 1.011 249 E CA 1.314 57.695 56.400 -0.032 0.000 0.815 249 E CB -0.230 29.462 29.700 -0.013 0.000 0.755 249 E HN 0.370 nan 8.360 nan 0.000 0.451 250 I N -0.897 119.628 120.570 -0.075 0.000 2.584 250 I HA -0.016 4.154 4.170 -0.001 0.000 0.255 250 I C 1.953 178.005 176.117 -0.109 0.000 1.145 250 I CA 1.061 62.338 61.300 -0.038 0.000 1.462 250 I CB -0.162 37.839 38.000 0.002 0.000 1.102 250 I HN 0.210 nan 8.210 nan 0.000 0.433 251 A N 1.124 123.758 122.820 -0.310 0.000 1.845 251 A HA -0.248 4.071 4.320 -0.001 0.000 0.215 251 A C 2.486 179.963 177.584 -0.179 0.000 1.195 251 A CA 2.318 54.134 52.037 -0.369 0.000 0.616 251 A CB -1.236 17.385 19.000 -0.632 0.000 0.832 251 A HN 0.619 nan 8.150 nan 0.000 0.443 252 S N -0.648 114.951 115.700 -0.169 0.000 2.400 252 S HA -0.160 4.309 4.470 -0.001 0.000 0.232 252 S C 2.091 176.657 174.600 -0.058 0.000 1.025 252 S CA 1.788 59.915 58.200 -0.120 0.000 0.993 252 S CB -0.681 62.458 63.200 -0.102 0.000 0.808 252 S HN 0.582 nan 8.310 nan 0.000 0.478 253 S N 0.316 116.009 115.700 -0.012 0.000 2.348 253 S HA -0.041 4.428 4.470 -0.001 0.000 0.219 253 S C 1.503 176.146 174.600 0.071 0.000 1.033 253 S CA 0.865 59.086 58.200 0.035 0.000 0.974 253 S CB -0.766 62.481 63.200 0.079 0.000 0.868 253 S HN 0.818 nan 8.310 nan 0.000 0.459 254 W N 1.748 123.009 121.300 -0.066 0.000 2.388 254 W HA -0.005 4.655 4.660 -0.001 0.000 0.294 254 W C 1.378 177.843 176.519 -0.090 0.000 1.212 254 W CA 0.791 58.088 57.345 -0.081 0.000 1.271 254 W CB -0.280 29.098 29.460 -0.136 0.000 1.126 254 W HN 0.336 nan 8.180 nan 0.000 0.535 255 L N 0.627 121.816 121.223 -0.057 0.000 2.270 255 L HA 0.146 4.486 4.340 -0.001 0.000 0.210 255 L C 1.792 178.575 176.870 -0.145 0.000 1.104 255 L CA 1.041 55.805 54.840 -0.128 0.000 0.804 255 L CB -1.096 40.944 42.059 -0.031 0.000 0.937 255 L HN 0.190 nan 8.230 nan 0.000 0.450 256 G N 1.385 110.115 108.800 -0.116 0.000 2.171 256 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.238 256 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.238 256 G C -0.011 174.848 174.900 -0.067 0.000 1.039 256 G CA -0.236 44.806 45.100 -0.096 0.000 0.759 256 G HN 0.301 nan 8.290 nan 0.000 0.501 257 I N 1.180 121.709 120.570 -0.068 0.000 2.428 257 I HA 0.235 4.404 4.170 -0.001 0.000 0.279 257 I C 0.549 176.628 176.117 -0.062 0.000 1.040 257 I CA -0.671 60.596 61.300 -0.056 0.000 1.171 257 I CB 0.877 38.840 38.000 -0.062 0.000 1.312 257 I HN 0.144 nan 8.210 nan 0.000 0.470 258 E N 5.029 125.203 120.200 -0.043 0.000 2.414 258 E HA 0.017 4.366 4.350 -0.001 0.000 0.263 258 E C -0.094 176.483 176.600 -0.038 0.000 1.000 258 E CA 0.165 56.542 56.400 -0.039 0.000 0.914 258 E CB 0.191 29.874 29.700 -0.027 0.000 0.948 258 E HN 0.504 nan 8.360 nan 0.000 0.444 259 N N 0.826 119.503 118.700 -0.039 0.000 2.758 259 N HA -0.206 4.533 4.740 -0.001 0.000 0.248 259 N C -1.004 174.476 175.510 -0.049 0.000 1.076 259 N CA 0.151 53.180 53.050 -0.034 0.000 0.696 259 N CB -1.091 37.384 38.487 -0.019 0.000 0.979 259 N HN 0.282 nan 8.380 nan 0.000 0.550 260 L N 0.218 121.387 121.223 -0.090 0.000 2.433 260 L HA 0.249 4.588 4.340 -0.001 0.000 0.275 260 L C 0.652 177.445 176.870 -0.127 0.000 1.128 260 L CA -0.013 54.728 54.840 -0.166 0.000 0.875 260 L CB 0.333 42.214 42.059 -0.298 0.000 1.171 260 L HN 0.123 nan 8.230 nan 0.000 0.463 261 K N 4.644 124.999 120.400 -0.075 0.000 2.237 261 K HA 0.768 5.087 4.320 -0.001 0.000 0.270 261 K C -1.052 175.544 176.600 -0.007 0.000 1.015 261 K CA 0.307 56.584 56.287 -0.018 0.000 0.949 261 K CB 1.100 33.613 32.500 0.022 0.000 0.976 261 K HN 0.775 nan 8.250 nan 0.000 0.472 262 A N 3.278 126.096 122.820 -0.004 0.000 2.547 262 A HA 0.444 4.763 4.320 -0.001 0.000 0.297 262 A C -1.733 175.804 177.584 -0.079 0.000 1.056 262 A CA -0.706 51.313 52.037 -0.030 0.000 0.688 262 A CB 1.461 20.481 19.000 0.034 0.000 1.282 262 A HN 0.695 nan 8.150 nan 0.000 0.400 263 Q N 1.585 121.290 119.800 -0.159 0.000 2.310 263 Q HA 0.483 4.823 4.340 -0.001 0.000 0.270 263 Q C -0.638 175.349 176.000 -0.022 0.000 1.025 263 Q CA -0.458 55.297 55.803 -0.079 0.000 0.772 263 Q CB 1.543 30.238 28.738 -0.072 0.000 1.253 263 Q HN 0.840 nan 8.270 nan 0.000 0.450 264 Q N 2.985 122.767 119.800 -0.031 0.000 2.373 264 Q HA 0.420 4.760 4.340 -0.001 0.000 0.255 264 Q C -0.713 175.231 176.000 -0.094 0.000 0.980 264 Q CA -0.123 55.631 55.803 -0.083 0.000 0.882 264 Q CB 0.572 29.249 28.738 -0.102 0.000 1.249 264 Q HN 0.628 nan 8.270 nan 0.000 0.438 265 I N -1.800 118.634 120.570 -0.228 0.000 3.458 265 I HA 0.493 4.662 4.170 -0.001 0.000 0.316 265 I C -1.306 174.488 176.117 -0.537 0.000 1.202 265 I CA -0.819 60.306 61.300 -0.291 0.000 0.929 265 I CB 1.773 39.648 38.000 -0.209 0.000 1.340 265 I HN 0.535 nan 8.210 nan 0.000 0.481 266 H N 1.116 120.098 119.070 -0.146 0.000 2.690 266 H HA 0.835 5.390 4.556 -0.001 0.000 0.368 266 H C -1.294 173.920 175.328 -0.190 0.000 1.150 266 H CA -0.546 55.419 56.048 -0.139 0.000 1.174 266 H CB 2.343 32.066 29.762 -0.066 0.000 1.684 266 H HN 0.448 nan 8.280 nan 0.000 0.538 267 L N 0.397 121.588 121.223 -0.054 0.000 2.393 267 L HA 0.523 4.862 4.340 -0.001 0.000 0.260 267 L C 0.713 177.546 176.870 -0.062 0.000 1.002 267 L CA -0.739 54.042 54.840 -0.097 0.000 0.818 267 L CB 2.242 44.189 42.059 -0.187 0.000 1.369 267 L HN 0.920 nan 8.230 nan 0.000 0.412 268 G N 0.872 109.654 108.800 -0.031 0.000 2.791 268 G HA2 0.202 4.161 3.960 -0.001 0.000 0.256 268 G HA3 0.202 4.161 3.960 -0.001 0.000 0.256 268 G C -0.069 174.821 174.900 -0.016 0.000 1.380 268 G CA -0.167 44.923 45.100 -0.017 0.000 0.904 268 G HN 1.310 nan 8.290 nan 0.000 0.563 269 G N 0.000 108.796 108.800 -0.007 0.000 5.446 269 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 269 G HA3 0.000 3.959 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