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 1ax4_1_C DATA FIRST_RESID 2 DATA SEQUENCE AKRIVEPFRI KMVEKIRVPS REEREAALKE AGYNPFLLPS SAVYIDLLTD DATA SEQUENCE SGTNAMSDHQ WAAMITGDEA YAGSRNYYDL KDKAKELFNY DYIIPAHQGR DATA SEQUENCE GAENILFPVL LKYKQKEGKA KNPVFISNFH FDTTAAHVEL NGCKAINIVT DATA SEQUENCE EKAFDSETYD DWKGDFDIKK LKENIAQHGA DNIVAIVSTV TCNSAGGQPV DATA SEQUENCE SMSNLKEVYE IAKQHGIFVV MDSARFCENA YFIKARDPKY KNATIKEVIF DATA SEQUENCE DMYKYADALT MSAKXDPLLN IGGLVAIRDN EEIFTLARQR CVPMEGFVTY DATA SEQUENCE GGLAGRDMAA MVQGLEEGTE EEYLHYRIGQ VKYLGDRLRE AGIPIQYPTG DATA SEQUENCE GHAVFVDCKK LVPQIPGDQF PAQAVINALY LESGVRAVEI GSFLLGRDPA DATA SEQUENCE TGEQKHADME FMRLTIARRV YTNDHMDYIA DALIGLKEKF ATLKGLEFEY DATA SEQUENCE EPPVLRHFTA RLKPI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.754 177.584 0.283 0.000 1.274 2 A CA 0.000 52.128 52.037 0.152 0.000 0.836 2 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 3 K N 2.564 123.131 120.400 0.278 0.000 2.274 3 K HA 0.562 4.883 4.320 0.001 0.000 0.262 3 K C -0.501 176.120 176.600 0.035 0.000 0.961 3 K CA -0.614 55.761 56.287 0.146 0.000 0.833 3 K CB 0.967 33.522 32.500 0.091 0.000 1.102 3 K HN 0.768 nan 8.250 nan 0.000 0.436 4 R N 3.988 124.391 120.500 -0.161 0.000 2.340 4 R HA 0.333 4.674 4.340 0.001 0.000 0.300 4 R C -0.273 175.931 176.300 -0.160 0.000 1.069 4 R CA -0.200 55.674 56.100 -0.377 0.000 0.984 4 R CB 0.696 30.732 30.300 -0.441 0.000 1.003 4 R HN 0.518 nan 8.270 nan 0.000 0.459 5 I N 2.816 123.307 120.570 -0.132 0.000 2.404 5 I HA 0.171 4.341 4.170 0.001 0.000 0.293 5 I C 0.088 176.263 176.117 0.097 0.000 0.992 5 I CA -0.944 60.349 61.300 -0.011 0.000 1.149 5 I CB 1.976 39.943 38.000 -0.055 0.000 1.315 5 I HN 0.292 nan 8.210 nan 0.000 0.446 6 V N 6.322 126.261 119.914 0.041 0.000 2.715 6 V HA 0.090 4.210 4.120 0.001 0.000 0.299 6 V C 0.199 176.162 176.094 -0.219 0.000 1.054 6 V CA -0.172 62.097 62.300 -0.053 0.000 1.077 6 V CB 1.137 32.910 31.823 -0.083 0.000 0.972 6 V HN 0.686 nan 8.190 nan 0.000 0.484 7 E N 7.825 127.691 120.200 -0.556 0.000 2.415 7 E HA 0.167 4.518 4.350 0.001 0.000 0.263 7 E C -1.930 174.189 176.600 -0.802 0.000 0.995 7 E CA -1.061 54.568 56.400 -1.286 0.000 0.915 7 E CB 0.333 29.056 29.700 -1.629 0.000 0.951 7 E HN 0.579 nan 8.360 nan 0.000 0.449 8 P HA 0.100 nan 4.420 nan 0.000 0.249 8 P C -1.124 176.113 177.300 -0.105 0.000 1.593 8 P CA 0.066 63.030 63.100 -0.227 0.000 0.896 8 P CB -0.412 31.277 31.700 -0.018 0.000 1.581 9 F N -1.570 118.300 119.950 -0.134 0.000 2.745 9 F HA 0.726 5.254 4.527 0.001 0.000 0.316 9 F C -0.483 175.269 175.800 -0.080 0.000 1.155 9 F CA -1.713 56.237 58.000 -0.083 0.000 0.937 9 F CB 1.037 39.995 39.000 -0.070 0.000 1.361 9 F HN -0.236 nan 8.300 nan 0.000 0.472 10 R N 0.615 121.265 120.500 0.249 0.000 2.912 10 R HA 0.813 5.154 4.340 0.001 0.000 0.262 10 R C -1.481 174.956 176.300 0.229 0.000 1.057 10 R CA -1.025 55.164 56.100 0.149 0.000 0.981 10 R CB 1.924 32.252 30.300 0.046 0.000 1.201 10 R HN 0.725 nan 8.270 nan 0.000 0.484 11 I N 1.252 121.911 120.570 0.149 0.000 2.474 11 I HA 0.129 4.299 4.170 0.001 0.000 0.287 11 I C 0.986 177.130 176.117 0.044 0.000 1.048 11 I CA -0.051 61.314 61.300 0.109 0.000 1.383 11 I CB 1.338 39.391 38.000 0.088 0.000 1.412 11 I HN 0.822 nan 8.210 nan 0.000 0.531 12 K N 5.290 125.695 120.400 0.010 0.000 2.436 12 K HA 0.350 4.671 4.320 0.001 0.000 0.198 12 K C 0.079 176.642 176.600 -0.062 0.000 1.174 12 K CA 0.128 56.399 56.287 -0.027 0.000 0.951 12 K CB 0.852 33.330 32.500 -0.036 0.000 1.040 12 K HN 0.620 nan 8.250 nan 0.000 0.536 13 M N 1.727 121.285 119.600 -0.070 0.000 2.421 13 M HA 0.294 4.775 4.480 0.001 0.000 0.287 13 M C -1.534 174.729 176.300 -0.063 0.000 1.183 13 M CA -0.984 54.258 55.300 -0.096 0.000 0.916 13 M CB 2.076 34.570 32.600 -0.177 0.000 1.701 13 M HN -0.078 nan 8.290 nan 0.000 0.470 14 V N 0.587 120.471 119.914 -0.051 0.000 3.019 14 V HA 0.767 4.888 4.120 0.001 0.000 0.317 14 V C -1.158 174.916 176.094 -0.034 0.000 1.094 14 V CA -0.552 61.732 62.300 -0.026 0.000 1.000 14 V CB 1.943 33.766 31.823 0.000 0.000 1.060 14 V HN 0.985 nan 8.190 nan 0.000 0.443 15 E N 1.426 121.613 120.200 -0.021 0.000 2.241 15 E HA 0.350 4.701 4.350 0.001 0.000 0.263 15 E C -0.817 175.788 176.600 0.009 0.000 0.882 15 E CA -0.808 55.583 56.400 -0.016 0.000 0.769 15 E CB 1.959 31.643 29.700 -0.028 0.000 1.185 15 E HN 0.843 nan 8.360 nan 0.000 0.415 16 K N 5.355 125.767 120.400 0.020 0.000 2.436 16 K HA 0.167 4.488 4.320 0.001 0.000 0.275 16 K C -0.149 176.488 176.600 0.062 0.000 0.999 16 K CA 0.043 56.356 56.287 0.043 0.000 0.980 16 K CB 0.345 32.866 32.500 0.035 0.000 0.919 16 K HN 0.543 nan 8.250 nan 0.000 0.484 17 I N 0.094 120.726 120.570 0.105 0.000 2.865 17 I HA 0.593 4.764 4.170 0.001 0.000 0.302 17 I C -1.048 175.187 176.117 0.197 0.000 1.140 17 I CA -1.244 60.150 61.300 0.156 0.000 1.021 17 I CB 2.245 40.346 38.000 0.167 0.000 1.233 17 I HN 0.575 nan 8.210 nan 0.000 0.427 18 R N 2.792 123.415 120.500 0.206 0.000 2.771 18 R HA 0.723 5.064 4.340 0.001 0.000 0.274 18 R C -1.857 174.436 176.300 -0.011 0.000 0.987 18 R CA -0.710 55.434 56.100 0.074 0.000 0.908 18 R CB 2.762 33.091 30.300 0.048 0.000 1.213 18 R HN 0.635 nan 8.270 nan 0.000 0.468 19 V N 4.931 124.683 119.914 -0.270 0.000 2.348 19 V HA 0.308 4.429 4.120 0.001 0.000 0.270 19 V C -2.027 173.985 176.094 -0.136 0.000 1.037 19 V CA -1.653 60.437 62.300 -0.351 0.000 0.872 19 V CB 0.928 32.423 31.823 -0.547 0.000 1.002 19 V HN 0.734 nan 8.190 nan 0.000 0.464 20 P HA 0.189 nan 4.420 nan 0.000 0.272 20 P C 0.124 177.391 177.300 -0.055 0.000 1.223 20 P CA -0.128 62.956 63.100 -0.026 0.000 0.784 20 P CB 0.487 32.201 31.700 0.023 0.000 0.923 21 S N 1.559 117.234 115.700 -0.040 0.000 2.580 21 S HA 0.072 4.543 4.470 0.001 0.000 0.266 21 S C 1.409 175.980 174.600 -0.049 0.000 1.354 21 S CA -0.283 57.891 58.200 -0.043 0.000 1.008 21 S CB 0.610 63.794 63.200 -0.026 0.000 0.898 21 S HN 0.398 nan 8.310 nan 0.000 0.555 22 R N 1.105 121.575 120.500 -0.050 0.000 2.103 22 R HA -0.169 4.172 4.340 0.001 0.000 0.242 22 R C 2.220 178.502 176.300 -0.030 0.000 1.142 22 R CA 2.420 58.488 56.100 -0.053 0.000 0.960 22 R CB -1.056 29.219 30.300 -0.042 0.000 0.858 22 R HN 0.942 nan 8.270 nan 0.000 0.439 23 E N 0.053 120.244 120.200 -0.016 0.000 2.085 23 E HA -0.235 4.116 4.350 0.001 0.000 0.194 23 E C 1.646 178.250 176.600 0.007 0.000 0.994 23 E CA 1.799 58.198 56.400 -0.001 0.000 0.801 23 E CB -0.028 29.672 29.700 0.000 0.000 0.743 23 E HN 0.580 nan 8.360 nan 0.000 0.453 24 E N 0.052 120.255 120.200 0.005 0.000 2.077 24 E HA -0.188 4.162 4.350 0.001 0.000 0.193 24 E C 2.287 178.915 176.600 0.047 0.000 0.989 24 E CA 1.047 57.460 56.400 0.022 0.000 0.800 24 E CB -0.088 29.624 29.700 0.020 0.000 0.746 24 E HN 0.237 nan 8.360 nan 0.000 0.452 25 R N 1.051 121.564 120.500 0.022 0.000 2.081 25 R HA -0.142 4.198 4.340 0.001 0.000 0.235 25 R C 2.216 178.594 176.300 0.130 0.000 1.131 25 R CA 1.302 57.437 56.100 0.059 0.000 0.960 25 R CB -0.287 29.865 30.300 -0.247 0.000 0.856 25 R HN 0.291 nan 8.270 nan 0.000 0.436 26 E N 0.928 121.158 120.200 0.050 0.000 2.051 26 E HA -0.167 4.184 4.350 0.001 0.000 0.192 26 E C 2.183 178.797 176.600 0.023 0.000 0.991 26 E CA 1.166 57.595 56.400 0.049 0.000 0.799 26 E CB -0.158 29.565 29.700 0.039 0.000 0.748 26 E HN 0.359 nan 8.360 nan 0.000 0.449 27 A N 1.754 124.589 122.820 0.025 0.000 1.883 27 A HA -0.161 4.160 4.320 0.001 0.000 0.217 27 A C 2.443 180.025 177.584 -0.004 0.000 1.186 27 A CA 1.907 53.950 52.037 0.010 0.000 0.624 27 A CB -0.781 18.230 19.000 0.018 0.000 0.822 27 A HN 0.297 nan 8.150 nan 0.000 0.444 28 A N -0.656 122.183 122.820 0.031 0.000 1.883 28 A HA -0.081 4.240 4.320 0.001 0.000 0.217 28 A C 2.140 179.692 177.584 -0.053 0.000 1.186 28 A CA 1.847 53.896 52.037 0.021 0.000 0.624 28 A CB -0.694 18.363 19.000 0.095 0.000 0.822 28 A HN 0.643 nan 8.150 nan 0.000 0.444 29 L N -0.188 121.005 121.223 -0.050 0.000 2.042 29 L HA -0.155 4.186 4.340 0.001 0.000 0.210 29 L C 2.267 178.835 176.870 -0.504 0.000 1.076 29 L CA 2.160 56.859 54.840 -0.235 0.000 0.749 29 L CB -0.567 41.410 42.059 -0.136 0.000 0.893 29 L HN 0.349 nan 8.230 nan 0.000 0.432 30 K N -0.635 119.483 120.400 -0.470 0.000 2.009 30 K HA -0.250 4.070 4.320 0.001 0.000 0.210 30 K C 2.109 178.599 176.600 -0.183 0.000 1.049 30 K CA 1.893 57.927 56.287 -0.422 0.000 0.929 30 K CB -0.193 32.224 32.500 -0.138 0.000 0.714 30 K HN 0.413 nan 8.250 nan 0.000 0.440 31 E N 0.056 120.192 120.200 -0.106 0.000 2.130 31 E HA -0.184 4.167 4.350 0.001 0.000 0.196 31 E C 1.302 177.877 176.600 -0.041 0.000 0.998 31 E CA 1.160 57.533 56.400 -0.046 0.000 0.806 31 E CB -0.005 29.678 29.700 -0.028 0.000 0.738 31 E HN 0.331 nan 8.360 nan 0.000 0.459 32 A N -0.174 122.599 122.820 -0.078 0.000 2.259 32 A HA 0.265 4.586 4.320 0.001 0.000 0.208 32 A C 1.351 178.931 177.584 -0.007 0.000 1.201 32 A CA 0.701 52.713 52.037 -0.042 0.000 0.824 32 A CB -0.430 18.526 19.000 -0.074 0.000 0.838 32 A HN 0.369 nan 8.150 nan 0.000 0.485 33 G N -1.359 107.433 108.800 -0.013 0.000 2.273 33 G HA2 -0.305 3.656 3.960 0.001 0.000 0.280 33 G HA3 -0.305 3.656 3.960 0.001 0.000 0.280 33 G C 0.252 175.269 174.900 0.194 0.000 1.047 33 G CA 0.237 45.407 45.100 0.117 0.000 0.869 33 G HN 1.015 nan 8.290 nan 0.000 0.502 34 Y N -2.798 117.520 120.300 0.030 0.000 3.825 34 Y HA -0.222 4.329 4.550 0.001 0.000 0.221 34 Y C 0.967 176.863 175.900 -0.006 0.000 1.195 34 Y CA 1.303 59.409 58.100 0.010 0.000 1.699 34 Y CB -1.670 36.787 38.460 -0.005 0.000 1.531 34 Y HN 0.684 nan 8.280 nan 0.000 0.640 35 N N -0.252 118.493 118.700 0.076 0.000 2.576 35 N HA 0.342 5.083 4.740 0.001 0.000 0.269 35 N C -1.988 173.553 175.510 0.051 0.000 1.058 35 N CA -2.578 50.537 53.050 0.108 0.000 0.860 35 N CB 1.625 40.224 38.487 0.187 0.000 1.249 35 N HN -0.262 nan 8.380 nan 0.000 0.525 36 P HA -0.097 nan 4.420 nan 0.000 0.217 36 P C 1.013 178.265 177.300 -0.080 0.000 1.148 36 P CA 0.968 63.987 63.100 -0.135 0.000 0.834 36 P CB 0.040 31.652 31.700 -0.147 0.000 0.783 37 F N -0.980 118.956 119.950 -0.024 0.000 2.250 37 F HA -0.129 4.399 4.527 0.001 0.000 0.301 37 F C 1.868 177.678 175.800 0.016 0.000 1.077 37 F CA 1.351 59.358 58.000 0.013 0.000 1.348 37 F CB -0.577 38.454 39.000 0.051 0.000 1.040 37 F HN -0.126 nan 8.300 nan 0.000 0.509 38 L N -0.728 120.605 121.223 0.183 0.000 2.592 38 L HA 0.086 4.427 4.340 0.001 0.000 0.227 38 L C 0.432 177.318 176.870 0.026 0.000 1.127 38 L CA -0.186 54.720 54.840 0.111 0.000 0.884 38 L CB -0.239 41.880 42.059 0.101 0.000 1.065 38 L HN -0.091 nan 8.230 nan 0.000 0.457 39 L N 1.943 123.144 121.223 -0.037 0.000 2.426 39 L HA 0.162 4.503 4.340 0.001 0.000 0.271 39 L C -1.666 175.184 176.870 -0.033 0.000 1.169 39 L CA -1.620 53.171 54.840 -0.080 0.000 0.836 39 L CB 0.197 42.139 42.059 -0.196 0.000 1.112 39 L HN -0.098 nan 8.230 nan 0.000 0.465 40 P HA 0.053 nan 4.420 nan 0.000 0.274 40 P C 0.370 177.676 177.300 0.009 0.000 1.231 40 P CA -0.464 62.640 63.100 0.007 0.000 0.790 40 P CB 1.044 32.754 31.700 0.016 0.000 0.951 41 S N 0.624 116.334 115.700 0.017 0.000 2.442 41 S HA -0.161 4.310 4.470 0.001 0.000 0.236 41 S C 1.756 176.385 174.600 0.049 0.000 1.007 41 S CA 1.285 59.501 58.200 0.027 0.000 0.965 41 S CB -1.348 61.868 63.200 0.027 0.000 0.773 41 S HN 0.603 nan 8.310 nan 0.000 0.504 42 S N 1.491 117.219 115.700 0.047 0.000 2.507 42 S HA 0.268 4.739 4.470 0.001 0.000 0.235 42 S C 1.570 176.217 174.600 0.078 0.000 0.988 42 S CA 0.412 58.646 58.200 0.057 0.000 0.944 42 S CB -0.504 62.722 63.200 0.043 0.000 0.762 42 S HN 0.797 nan 8.310 nan 0.000 0.526 43 A N 0.516 123.390 122.820 0.090 0.000 2.345 43 A HA 0.627 4.947 4.320 0.001 0.000 0.225 43 A C 0.321 178.052 177.584 0.245 0.000 1.243 43 A CA -0.292 51.835 52.037 0.149 0.000 0.875 43 A CB 0.121 19.201 19.000 0.134 0.000 0.929 43 A HN 0.370 nan 8.150 nan 0.000 0.502 44 V N -0.684 119.346 119.914 0.193 0.000 2.628 44 V HA 0.270 4.391 4.120 0.001 0.000 0.306 44 V C 0.572 176.803 176.094 0.228 0.000 1.045 44 V CA -0.554 61.888 62.300 0.237 0.000 0.905 44 V CB 1.413 33.312 31.823 0.127 0.000 0.997 44 V HN 0.500 nan 8.190 nan 0.000 0.436 45 Y N 4.888 125.237 120.300 0.082 0.000 2.217 45 Y HA 0.445 4.996 4.550 0.001 0.000 0.286 45 Y C 0.615 176.509 175.900 -0.010 0.000 1.117 45 Y CA 0.591 58.698 58.100 0.011 0.000 1.113 45 Y CB 0.308 38.746 38.460 -0.037 0.000 1.053 45 Y HN 0.416 nan 8.280 nan 0.000 0.501 46 I N 2.012 122.382 120.570 -0.334 0.000 2.354 46 I HA 0.193 4.364 4.170 0.001 0.000 0.292 46 I C -1.103 174.883 176.117 -0.218 0.000 0.989 46 I CA -0.640 60.354 61.300 -0.511 0.000 1.188 46 I CB 1.226 38.767 38.000 -0.764 0.000 1.342 46 I HN 0.127 nan 8.210 nan 0.000 0.457 47 D N 7.129 127.465 120.400 -0.108 0.000 2.329 47 D HA 0.375 5.016 4.640 0.001 0.000 0.232 47 D C 0.013 176.289 176.300 -0.041 0.000 1.088 47 D CA -0.126 53.859 54.000 -0.026 0.000 0.835 47 D CB 1.381 42.204 40.800 0.037 0.000 1.078 47 D HN 0.398 nan 8.370 nan 0.000 0.495 48 L N 4.198 125.381 121.223 -0.068 0.000 3.066 48 L HA 0.149 4.489 4.340 0.001 0.000 0.265 48 L C 1.730 178.571 176.870 -0.049 0.000 1.232 48 L CA -0.295 54.508 54.840 -0.061 0.000 1.031 48 L CB 0.440 42.444 42.059 -0.092 0.000 1.379 48 L HN 0.284 nan 8.230 nan 0.000 0.563 49 L N -0.147 121.038 121.223 -0.063 0.000 2.079 49 L HA -0.029 4.312 4.340 0.001 0.000 0.210 49 L C 1.000 177.866 176.870 -0.007 0.000 1.081 49 L CA 1.926 56.706 54.840 -0.102 0.000 0.752 49 L CB 0.090 42.012 42.059 -0.228 0.000 0.896 49 L HN 0.380 nan 8.230 nan 0.000 0.433 50 T N -2.832 111.742 114.554 0.034 0.000 2.749 50 T HA 0.219 4.570 4.350 0.001 0.000 0.310 50 T C -1.094 173.668 174.700 0.104 0.000 1.496 50 T CA -0.132 62.026 62.100 0.098 0.000 1.006 50 T CB 0.979 69.924 68.868 0.129 0.000 1.457 50 T HN 0.305 nan 8.240 nan 0.000 0.497 51 D N 0.701 121.179 120.400 0.131 0.000 2.463 51 D HA 0.215 4.856 4.640 0.001 0.000 0.224 51 D C 0.134 176.476 176.300 0.070 0.000 1.174 51 D CA -0.247 53.823 54.000 0.117 0.000 0.829 51 D CB 0.266 41.164 40.800 0.163 0.000 0.993 51 D HN 0.225 nan 8.370 nan 0.000 0.497 52 S N -0.249 115.491 115.700 0.066 0.000 2.422 52 S HA 0.481 4.952 4.470 0.001 0.000 0.298 52 S C 1.262 175.886 174.600 0.040 0.000 1.118 52 S CA 0.278 58.503 58.200 0.042 0.000 1.083 52 S CB 0.296 63.532 63.200 0.061 0.000 0.971 52 S HN 0.511 nan 8.310 nan 0.000 0.478 53 G N 3.655 112.468 108.800 0.021 0.000 2.175 53 G HA2 -0.292 3.669 3.960 0.001 0.000 0.265 53 G HA3 -0.292 3.669 3.960 0.001 0.000 0.265 53 G C 0.616 175.524 174.900 0.014 0.000 0.979 53 G CA 0.954 46.062 45.100 0.013 0.000 0.663 53 G HN 1.145 nan 8.290 nan 0.000 0.533 54 T N -2.032 112.534 114.554 0.020 0.000 3.054 54 T HA 0.283 4.634 4.350 0.001 0.000 0.255 54 T C 0.816 175.511 174.700 -0.008 0.000 1.035 54 T CA 0.125 62.233 62.100 0.014 0.000 0.941 54 T CB 0.424 69.311 68.868 0.031 0.000 1.026 54 T HN 0.346 nan 8.240 nan 0.000 0.533 55 N N 2.421 121.117 118.700 -0.005 0.000 2.340 55 N HA 0.381 5.122 4.740 0.001 0.000 0.236 55 N C -0.183 175.305 175.510 -0.037 0.000 1.296 55 N CA 0.122 53.160 53.050 -0.020 0.000 0.896 55 N CB 0.478 38.952 38.487 -0.022 0.000 1.127 55 N HN 0.504 nan 8.380 nan 0.000 0.442 56 A N 1.515 124.297 122.820 -0.063 0.000 2.274 56 A HA 0.464 4.785 4.320 0.001 0.000 0.309 56 A C 0.445 177.988 177.584 -0.069 0.000 1.226 56 A CA -0.567 51.437 52.037 -0.055 0.000 0.853 56 A CB 0.441 19.379 19.000 -0.103 0.000 1.146 56 A HN 0.595 nan 8.150 nan 0.000 0.518 57 M N 1.782 121.397 119.600 0.025 0.000 2.267 57 M HA 0.283 4.764 4.480 0.001 0.000 0.303 57 M C 1.051 177.385 176.300 0.057 0.000 1.164 57 M CA -0.222 55.083 55.300 0.007 0.000 1.060 57 M CB 1.357 33.946 32.600 -0.018 0.000 1.455 57 M HN 0.915 nan 8.290 nan 0.000 0.483 58 S N -0.371 115.348 115.700 0.032 0.000 2.686 58 S HA 0.162 4.633 4.470 0.001 0.000 0.270 58 S C 0.543 175.252 174.600 0.182 0.000 1.194 58 S CA -0.396 57.838 58.200 0.057 0.000 0.990 58 S CB 0.615 63.838 63.200 0.039 0.000 1.029 58 S HN 0.742 nan 8.310 nan 0.000 0.560 59 D N -0.464 120.002 120.400 0.111 0.000 2.183 59 D HA -0.177 4.464 4.640 0.001 0.000 0.203 59 D C 1.474 177.787 176.300 0.022 0.000 0.969 59 D CA 1.397 55.432 54.000 0.057 0.000 0.842 59 D CB -0.944 39.825 40.800 -0.051 0.000 0.957 59 D HN 0.728 nan 8.370 nan 0.000 0.484 60 H N 0.469 119.571 119.070 0.053 0.000 2.423 60 H HA 0.006 4.563 4.556 0.001 0.000 0.297 60 H C 1.926 177.270 175.328 0.027 0.000 1.075 60 H CA 1.272 57.340 56.048 0.033 0.000 1.342 60 H CB 0.237 30.001 29.762 0.003 0.000 1.395 60 H HN 0.369 nan 8.280 nan 0.000 0.530 61 Q N -0.425 119.452 119.800 0.127 0.000 2.083 61 Q HA -0.156 4.185 4.340 0.001 0.000 0.198 61 Q C 2.019 177.997 176.000 -0.037 0.000 0.969 61 Q CA 0.991 56.795 55.803 0.003 0.000 0.838 61 Q CB -0.047 28.644 28.738 -0.080 0.000 0.900 61 Q HN 0.454 nan 8.270 nan 0.000 0.436 62 W N 0.488 121.771 121.300 -0.029 0.000 2.388 62 W HA -0.108 4.552 4.660 0.001 0.000 0.294 62 W C 2.420 178.919 176.519 -0.033 0.000 1.212 62 W CA 1.213 58.537 57.345 -0.034 0.000 1.271 62 W CB -0.185 29.247 29.460 -0.045 0.000 1.126 62 W HN 0.157 nan 8.180 nan 0.000 0.535 63 A N 0.161 123.078 122.820 0.162 0.000 1.898 63 A HA -0.064 4.257 4.320 0.001 0.000 0.216 63 A C 2.058 179.674 177.584 0.054 0.000 1.181 63 A CA 2.212 54.295 52.037 0.076 0.000 0.620 63 A CB -1.315 17.684 19.000 -0.001 0.000 0.819 63 A HN 0.170 nan 8.150 nan 0.000 0.442 64 A N -0.550 122.295 122.820 0.041 0.000 1.978 64 A HA -0.142 4.179 4.320 0.001 0.000 0.220 64 A C 2.248 179.829 177.584 -0.006 0.000 1.170 64 A CA 1.809 53.857 52.037 0.018 0.000 0.636 64 A CB -0.554 18.452 19.000 0.009 0.000 0.810 64 A HN 0.538 nan 8.150 nan 0.000 0.448 65 M N -0.593 118.985 119.600 -0.036 0.000 2.117 65 M HA -0.112 4.368 4.480 0.001 0.000 0.262 65 M C 1.984 178.285 176.300 0.001 0.000 1.065 65 M CA 1.252 56.515 55.300 -0.061 0.000 1.114 65 M CB -0.568 31.931 32.600 -0.168 0.000 1.361 65 M HN 0.314 nan 8.290 nan 0.000 0.408 66 I N 0.435 121.033 120.570 0.046 0.000 2.208 66 I HA -0.211 3.960 4.170 0.001 0.000 0.245 66 I C 2.302 178.440 176.117 0.035 0.000 1.097 66 I CA 1.967 63.301 61.300 0.056 0.000 1.363 66 I CB -1.667 36.377 38.000 0.073 0.000 1.051 66 I HN 0.385 nan 8.210 nan 0.000 0.413 67 T N -1.605 112.967 114.554 0.030 0.000 3.188 67 T HA 0.293 4.644 4.350 0.001 0.000 0.250 67 T C 0.977 175.693 174.700 0.026 0.000 1.077 67 T CA -0.181 61.936 62.100 0.028 0.000 0.967 67 T CB -0.642 68.243 68.868 0.028 0.000 1.006 67 T HN 0.260 nan 8.240 nan 0.000 0.552 68 G N 0.903 109.714 108.800 0.018 0.000 2.491 68 G HA2 0.316 4.277 3.960 0.001 0.000 0.242 68 G HA3 0.316 4.277 3.960 0.001 0.000 0.242 68 G C -0.700 174.216 174.900 0.026 0.000 1.266 68 G CA -0.480 44.631 45.100 0.019 0.000 0.844 68 G HN 0.335 nan 8.290 nan 0.000 0.571 69 D N 0.789 121.213 120.400 0.040 0.000 2.347 69 D HA 0.151 4.792 4.640 0.001 0.000 0.235 69 D C 0.866 177.186 176.300 0.034 0.000 1.149 69 D CA -0.458 53.570 54.000 0.047 0.000 0.850 69 D CB 0.924 41.770 40.800 0.078 0.000 1.061 69 D HN 0.248 nan 8.370 nan 0.000 0.487 70 E N 1.961 122.171 120.200 0.016 0.000 2.463 70 E HA 0.114 4.465 4.350 0.001 0.000 0.191 70 E C 0.244 176.840 176.600 -0.007 0.000 1.083 70 E CA -0.145 56.248 56.400 -0.012 0.000 0.872 70 E CB -0.031 29.659 29.700 -0.018 0.000 0.966 70 E HN 0.485 nan 8.360 nan 0.000 0.491 71 A N 0.470 123.310 122.820 0.033 0.000 2.540 71 A HA -0.065 4.256 4.320 0.001 0.000 0.239 71 A C 0.809 178.428 177.584 0.059 0.000 1.061 71 A CA -0.116 51.960 52.037 0.065 0.000 0.758 71 A CB 0.102 19.158 19.000 0.093 0.000 0.991 71 A HN 0.265 nan 8.150 nan 0.000 0.502 72 Y N 2.142 122.428 120.300 -0.023 0.000 2.224 72 Y HA 0.121 4.672 4.550 0.001 0.000 0.289 72 Y C 1.227 177.210 175.900 0.138 0.000 1.146 72 Y CA 2.068 60.159 58.100 -0.016 0.000 1.182 72 Y CB 0.093 38.514 38.460 -0.065 0.000 0.983 72 Y HN 0.781 nan 8.280 nan 0.000 0.524 73 A N -1.544 121.384 122.820 0.180 0.000 2.374 73 A HA 0.553 4.874 4.320 0.001 0.000 0.305 73 A C 0.630 178.323 177.584 0.182 0.000 1.053 73 A CA -0.294 51.851 52.037 0.180 0.000 0.726 73 A CB 0.742 19.753 19.000 0.019 0.000 1.229 73 A HN 0.806 nan 8.150 nan 0.000 0.431 74 G N 1.060 109.966 108.800 0.176 0.000 2.147 74 G HA2 -0.094 3.867 3.960 0.001 0.000 0.244 74 G HA3 -0.094 3.867 3.960 0.001 0.000 0.244 74 G C 0.589 175.689 174.900 0.332 0.000 1.005 74 G CA 0.707 45.980 45.100 0.288 0.000 0.713 74 G HN 2.016 nan 8.290 nan 0.000 0.515 75 S N -0.574 115.243 115.700 0.195 0.000 2.573 75 S HA 0.128 4.598 4.470 0.001 0.000 0.297 75 S C 2.064 176.849 174.600 0.307 0.000 1.280 75 S CA 0.783 59.103 58.200 0.199 0.000 1.061 75 S CB 0.394 63.678 63.200 0.141 0.000 0.812 75 S HN 0.498 nan 8.310 nan 0.000 0.500 76 R N 3.563 124.232 120.500 0.281 0.000 2.103 76 R HA -0.172 4.169 4.340 0.001 0.000 0.242 76 R C 1.796 178.249 176.300 0.254 0.000 1.142 76 R CA 2.373 58.658 56.100 0.309 0.000 0.960 76 R CB -0.588 29.811 30.300 0.164 0.000 0.858 76 R HN 0.770 nan 8.270 nan 0.000 0.439 77 N N -0.391 118.404 118.700 0.159 0.000 2.381 77 N HA -0.195 4.545 4.740 0.001 0.000 0.182 77 N C 1.446 176.998 175.510 0.070 0.000 1.025 77 N CA 0.837 53.944 53.050 0.097 0.000 0.888 77 N CB -0.216 38.311 38.487 0.067 0.000 0.965 77 N HN 0.297 nan 8.380 nan 0.000 0.438 78 Y N 0.504 120.776 120.300 -0.047 0.000 2.163 78 Y HA -0.244 4.307 4.550 0.001 0.000 0.288 78 Y C 1.458 177.234 175.900 -0.206 0.000 1.136 78 Y CA 1.413 59.412 58.100 -0.168 0.000 1.147 78 Y CB -0.416 37.869 38.460 -0.292 0.000 0.987 78 Y HN 0.033 nan 8.280 nan 0.000 0.509 79 Y N 0.652 120.931 120.300 -0.036 0.000 2.200 79 Y HA -0.199 4.352 4.550 0.001 0.000 0.290 79 Y C 2.321 178.129 175.900 -0.152 0.000 1.137 79 Y CA 1.524 59.539 58.100 -0.142 0.000 1.163 79 Y CB -0.692 37.784 38.460 0.028 0.000 0.988 79 Y HN 0.155 nan 8.280 nan 0.000 0.518 80 D N -0.108 120.325 120.400 0.055 0.000 2.117 80 D HA -0.159 4.482 4.640 0.001 0.000 0.197 80 D C 2.170 178.428 176.300 -0.070 0.000 0.987 80 D CA 0.979 54.980 54.000 0.001 0.000 0.829 80 D CB -0.500 40.310 40.800 0.017 0.000 0.961 80 D HN 0.222 nan 8.370 nan 0.000 0.460 81 L N 1.237 122.390 121.223 -0.117 0.000 2.046 81 L HA -0.137 4.204 4.340 0.001 0.000 0.208 81 L C 2.099 178.861 176.870 -0.179 0.000 1.077 81 L CA 1.763 56.524 54.840 -0.132 0.000 0.747 81 L CB -0.462 41.521 42.059 -0.126 0.000 0.896 81 L HN -0.122 nan 8.230 nan 0.000 0.432 82 K N -0.741 119.473 120.400 -0.311 0.000 2.032 82 K HA -0.212 4.109 4.320 0.001 0.000 0.209 82 K C 1.716 178.225 176.600 -0.153 0.000 1.048 82 K CA 1.931 58.048 56.287 -0.283 0.000 0.927 82 K CB -0.183 32.067 32.500 -0.416 0.000 0.712 82 K HN 0.359 nan 8.250 nan 0.000 0.441 83 D N 0.455 120.787 120.400 -0.113 0.000 2.178 83 D HA -0.144 4.497 4.640 0.001 0.000 0.201 83 D C 1.793 178.039 176.300 -0.089 0.000 0.980 83 D CA 1.026 54.979 54.000 -0.077 0.000 0.842 83 D CB -0.027 40.745 40.800 -0.047 0.000 0.948 83 D HN 0.127 nan 8.370 nan 0.000 0.472 84 K N 1.205 121.547 120.400 -0.098 0.000 2.057 84 K HA 0.005 4.326 4.320 0.001 0.000 0.206 84 K C 1.845 178.340 176.600 -0.175 0.000 1.050 84 K CA 1.291 57.506 56.287 -0.121 0.000 0.935 84 K CB -0.451 31.989 32.500 -0.100 0.000 0.715 84 K HN 0.004 nan 8.250 nan 0.000 0.439 85 A N 0.547 123.298 122.820 -0.114 0.000 1.933 85 A HA -0.161 4.160 4.320 0.001 0.000 0.218 85 A C 2.034 179.578 177.584 -0.067 0.000 1.175 85 A CA 1.972 53.986 52.037 -0.038 0.000 0.628 85 A CB -0.520 18.528 19.000 0.080 0.000 0.814 85 A HN 0.301 nan 8.150 nan 0.000 0.444 86 K N 0.477 120.835 120.400 -0.070 0.000 2.057 86 K HA -0.135 4.185 4.320 0.001 0.000 0.206 86 K C 1.963 178.532 176.600 -0.051 0.000 1.050 86 K CA 1.918 58.178 56.287 -0.045 0.000 0.935 86 K CB -0.333 32.134 32.500 -0.055 0.000 0.715 86 K HN 0.582 nan 8.250 nan 0.000 0.439 87 E N 0.026 120.168 120.200 -0.098 0.000 2.051 87 E HA -0.176 4.175 4.350 0.001 0.000 0.192 87 E C 1.940 178.467 176.600 -0.121 0.000 0.991 87 E CA 1.340 57.688 56.400 -0.087 0.000 0.799 87 E CB -0.062 29.571 29.700 -0.112 0.000 0.748 87 E HN 0.345 nan 8.360 nan 0.000 0.449 88 L N -0.667 120.331 121.223 -0.375 0.000 2.068 88 L HA -0.081 4.260 4.340 0.001 0.000 0.204 88 L C 1.996 178.489 176.870 -0.629 0.000 1.076 88 L CA 0.887 55.357 54.840 -0.617 0.000 0.753 88 L CB -0.160 41.155 42.059 -1.240 0.000 0.910 88 L HN 0.155 nan 8.230 nan 0.000 0.439 89 F N -1.887 117.856 119.950 -0.344 0.000 2.717 89 F HA 0.214 4.741 4.527 0.001 0.000 0.297 89 F C 1.077 176.556 175.800 -0.535 0.000 1.113 89 F CA -0.315 57.278 58.000 -0.679 0.000 1.319 89 F CB -0.370 37.880 39.000 -1.250 0.000 1.097 89 F HN 0.031 nan 8.300 nan 0.000 0.595 90 N N -0.426 118.225 118.700 -0.083 0.000 2.818 90 N HA -0.234 4.507 4.740 0.001 0.000 0.250 90 N C -1.177 174.458 175.510 0.209 0.000 1.108 90 N CA 0.317 53.392 53.050 0.042 0.000 0.745 90 N CB -1.740 36.678 38.487 -0.115 0.000 1.104 90 N HN 0.117 nan 8.380 nan 0.000 0.557 91 Y N 0.174 120.446 120.300 -0.047 0.000 2.334 91 Y HA 0.330 4.881 4.550 0.001 0.000 0.328 91 Y C 1.491 177.294 175.900 -0.161 0.000 1.130 91 Y CA -1.251 56.800 58.100 -0.080 0.000 1.163 91 Y CB 0.933 39.361 38.460 -0.053 0.000 1.207 91 Y HN -0.027 nan 8.280 nan 0.000 0.471 92 D N 1.239 121.537 120.400 -0.170 0.000 2.354 92 D HA -0.010 4.630 4.640 0.001 0.000 0.209 92 D C -0.632 175.199 176.300 -0.782 0.000 1.015 92 D CA 0.945 54.641 54.000 -0.507 0.000 0.867 92 D CB 0.270 40.607 40.800 -0.772 0.000 0.933 92 D HN 0.345 nan 8.370 nan 0.000 0.520 93 Y N 0.208 120.363 120.300 -0.241 0.000 2.462 93 Y HA 0.467 5.018 4.550 0.001 0.000 0.346 93 Y C 0.255 176.047 175.900 -0.180 0.000 0.976 93 Y CA -1.358 56.454 58.100 -0.481 0.000 1.044 93 Y CB 1.645 39.534 38.460 -0.950 0.000 1.230 93 Y HN -0.241 nan 8.280 nan 0.000 0.455 94 I N 0.477 121.103 120.570 0.092 0.000 2.865 94 I HA 0.799 4.970 4.170 0.001 0.000 0.302 94 I C -1.463 174.842 176.117 0.313 0.000 1.140 94 I CA -1.162 60.232 61.300 0.157 0.000 1.021 94 I CB 2.824 40.842 38.000 0.031 0.000 1.233 94 I HN 0.448 nan 8.210 nan 0.000 0.427 95 I N 3.965 124.660 120.570 0.208 0.000 2.497 95 I HA 0.437 4.608 4.170 0.001 0.000 0.284 95 I C -2.518 173.628 176.117 0.048 0.000 1.060 95 I CA -1.907 59.470 61.300 0.128 0.000 1.071 95 I CB 1.977 40.008 38.000 0.052 0.000 1.216 95 I HN 0.353 nan 8.210 nan 0.000 0.442 96 P HA 0.330 nan 4.420 nan 0.000 0.272 96 P C -0.792 176.492 177.300 -0.027 0.000 1.230 96 P CA -0.175 62.934 63.100 0.015 0.000 0.788 96 P CB 1.060 32.789 31.700 0.048 0.000 0.949 97 A N 0.855 123.660 122.820 -0.025 0.000 2.556 97 A HA 0.460 4.781 4.320 0.001 0.000 0.294 97 A C 0.996 178.579 177.584 -0.002 0.000 1.091 97 A CA -0.445 51.575 52.037 -0.029 0.000 0.704 97 A CB 0.432 19.383 19.000 -0.081 0.000 1.300 97 A HN 0.780 nan 8.150 nan 0.000 0.406 98 H N 0.098 119.154 119.070 -0.023 0.000 2.457 98 H HA -0.010 4.547 4.556 0.001 0.000 0.294 98 H C 0.270 175.595 175.328 -0.007 0.000 1.064 98 H CA 1.662 57.709 56.048 -0.001 0.000 1.330 98 H CB 0.324 30.093 29.762 0.012 0.000 1.395 98 H HN 0.756 nan 8.280 nan 0.000 0.541 99 Q N -1.986 117.457 119.800 -0.594 0.000 2.832 99 Q HA 0.363 4.704 4.340 0.001 0.000 0.322 99 Q C 0.754 176.571 176.000 -0.304 0.000 0.842 99 Q CA -0.358 55.221 55.803 -0.374 0.000 0.780 99 Q CB 0.321 28.885 28.738 -0.291 0.000 1.411 99 Q HN -0.036 nan 8.270 nan 0.000 0.490 100 G N 0.804 109.494 108.800 -0.183 0.000 2.418 100 G HA2 -0.295 3.666 3.960 0.001 0.000 0.217 100 G HA3 -0.295 3.666 3.960 0.001 0.000 0.217 100 G C 1.368 176.171 174.900 -0.162 0.000 1.158 100 G CA 1.158 46.173 45.100 -0.142 0.000 0.771 100 G HN 0.676 nan 8.290 nan 0.000 0.545 101 R N 0.313 120.741 120.500 -0.119 0.000 2.189 101 R HA 0.142 4.482 4.340 0.001 0.000 0.218 101 R C 2.446 178.619 176.300 -0.212 0.000 1.074 101 R CA 1.230 57.280 56.100 -0.084 0.000 0.991 101 R CB -0.648 29.725 30.300 0.121 0.000 0.883 101 R HN 0.223 nan 8.270 nan 0.000 0.457 102 G N 1.139 109.791 108.800 -0.247 0.000 2.394 102 G HA2 -0.164 3.797 3.960 0.001 0.000 0.215 102 G HA3 -0.164 3.797 3.960 0.001 0.000 0.215 102 G C 1.652 176.425 174.900 -0.211 0.000 1.165 102 G CA 0.586 45.583 45.100 -0.173 0.000 0.784 102 G HN 0.437 nan 8.290 nan 0.000 0.535 103 A N 0.934 123.616 122.820 -0.229 0.000 1.933 103 A HA -0.003 4.318 4.320 0.001 0.000 0.218 103 A C 2.131 179.519 177.584 -0.325 0.000 1.175 103 A CA 1.944 53.856 52.037 -0.208 0.000 0.628 103 A CB -0.345 18.556 19.000 -0.166 0.000 0.814 103 A HN 0.450 nan 8.150 nan 0.000 0.444 104 E N -0.446 119.450 120.200 -0.506 0.000 2.051 104 E HA -0.216 4.135 4.350 0.001 0.000 0.192 104 E C 2.029 178.142 176.600 -0.812 0.000 0.991 104 E CA 1.179 57.026 56.400 -0.922 0.000 0.799 104 E CB -0.225 28.885 29.700 -0.983 0.000 0.748 104 E HN 0.634 nan 8.360 nan 0.000 0.449 105 N N 0.849 119.072 118.700 -0.794 0.000 2.149 105 N HA -0.158 4.583 4.740 0.001 0.000 0.188 105 N C 1.546 176.929 175.510 -0.211 0.000 1.019 105 N CA 1.106 53.852 53.050 -0.507 0.000 0.857 105 N CB -0.043 38.270 38.487 -0.290 0.000 0.997 105 N HN 0.140 nan 8.380 nan 0.000 0.426 106 I N -0.768 119.690 120.570 -0.185 0.000 2.233 106 I HA -0.176 3.995 4.170 0.001 0.000 0.243 106 I C 1.950 178.036 176.117 -0.053 0.000 1.093 106 I CA 0.570 61.808 61.300 -0.102 0.000 1.380 106 I CB -0.107 37.833 38.000 -0.100 0.000 1.067 106 I HN 0.167 nan 8.210 nan 0.000 0.413 107 L N -0.251 120.947 121.223 -0.042 0.000 2.127 107 L HA -0.034 4.306 4.340 0.001 0.000 0.203 107 L C 2.138 179.174 176.870 0.277 0.000 1.080 107 L CA 1.659 56.555 54.840 0.093 0.000 0.768 107 L CB -0.550 41.598 42.059 0.149 0.000 0.924 107 L HN -0.009 nan 8.230 nan 0.000 0.444 108 F N 0.674 120.637 119.950 0.022 0.000 2.102 108 F HA -0.041 4.487 4.527 0.001 0.000 0.298 108 F C -0.159 175.722 175.800 0.134 0.000 1.105 108 F CA 0.813 58.881 58.000 0.113 0.000 1.239 108 F CB -2.681 36.320 39.000 0.002 0.000 0.991 108 F HN 0.175 nan 8.300 nan 0.000 0.474 109 P HA -0.121 nan 4.420 nan 0.000 0.216 109 P C 2.153 179.522 177.300 0.115 0.000 1.150 109 P CA 1.207 64.403 63.100 0.161 0.000 0.837 109 P CB 0.016 31.779 31.700 0.105 0.000 0.786 110 V N -0.689 119.275 119.914 0.084 0.000 2.358 110 V HA -0.197 3.924 4.120 0.001 0.000 0.246 110 V C 2.379 178.481 176.094 0.014 0.000 1.047 110 V CA 1.554 63.870 62.300 0.026 0.000 1.035 110 V CB -1.118 30.689 31.823 -0.028 0.000 0.658 110 V HN 0.065 nan 8.190 nan 0.000 0.452 111 L N -0.812 120.420 121.223 0.016 0.000 2.093 111 L HA -0.158 4.182 4.340 0.001 0.000 0.208 111 L C 2.419 179.300 176.870 0.017 0.000 1.085 111 L CA 1.102 55.899 54.840 -0.072 0.000 0.755 111 L CB -0.615 41.379 42.059 -0.109 0.000 0.904 111 L HN 0.346 nan 8.230 nan 0.000 0.435 112 L N 0.498 121.771 121.223 0.083 0.000 1.976 112 L HA -0.236 4.105 4.340 0.001 0.000 0.209 112 L C 2.603 179.504 176.870 0.053 0.000 1.071 112 L CA 1.919 56.800 54.840 0.068 0.000 0.746 112 L CB -0.650 41.491 42.059 0.136 0.000 0.890 112 L HN 0.130 nan 8.230 nan 0.000 0.432 113 K N -1.782 118.658 120.400 0.067 0.000 2.113 113 K HA -0.301 4.019 4.320 0.001 0.000 0.208 113 K C 2.301 178.938 176.600 0.061 0.000 1.047 113 K CA 2.090 58.409 56.287 0.053 0.000 0.928 113 K CB -0.530 32.000 32.500 0.050 0.000 0.716 113 K HN 0.484 nan 8.250 nan 0.000 0.446 114 Y N 1.219 121.479 120.300 -0.067 0.000 2.242 114 Y HA -0.202 4.349 4.550 0.001 0.000 0.291 114 Y C 2.172 178.025 175.900 -0.078 0.000 1.137 114 Y CA 1.943 59.993 58.100 -0.085 0.000 1.181 114 Y CB 0.012 38.392 38.460 -0.135 0.000 0.989 114 Y HN -0.008 nan 8.280 nan 0.000 0.527 115 K N 0.191 120.588 120.400 -0.005 0.000 2.116 115 K HA -0.111 4.210 4.320 0.001 0.000 0.203 115 K C 2.083 178.625 176.600 -0.097 0.000 1.052 115 K CA 1.552 57.791 56.287 -0.080 0.000 0.952 115 K CB -0.165 32.307 32.500 -0.046 0.000 0.729 115 K HN 0.410 nan 8.250 nan 0.000 0.446 116 Q N 0.362 120.126 119.800 -0.060 0.000 2.119 116 Q HA -0.180 4.160 4.340 0.001 0.000 0.201 116 Q C 1.861 177.819 176.000 -0.069 0.000 0.972 116 Q CA 1.721 57.494 55.803 -0.050 0.000 0.847 116 Q CB -0.179 28.547 28.738 -0.020 0.000 0.903 116 Q HN 0.357 nan 8.270 nan 0.000 0.433 117 K N 1.291 121.635 120.400 -0.093 0.000 2.074 117 K HA -0.246 4.075 4.320 0.001 0.000 0.209 117 K C 1.229 177.757 176.600 -0.120 0.000 1.048 117 K CA 1.979 58.203 56.287 -0.105 0.000 0.926 117 K CB -0.137 32.283 32.500 -0.133 0.000 0.713 117 K HN 0.197 nan 8.250 nan 0.000 0.444 118 E N -0.469 119.635 120.200 -0.160 0.000 2.418 118 E HA -0.018 4.333 4.350 0.001 0.000 0.197 118 E C 0.992 177.541 176.600 -0.085 0.000 1.026 118 E CA 0.526 56.845 56.400 -0.135 0.000 0.862 118 E CB 0.065 29.666 29.700 -0.166 0.000 0.799 118 E HN 0.731 nan 8.360 nan 0.000 0.518 119 G N 0.984 109.742 108.800 -0.070 0.000 2.179 119 G HA2 -0.257 3.704 3.960 0.001 0.000 0.220 119 G HA3 -0.257 3.704 3.960 0.001 0.000 0.220 119 G C 0.296 175.172 174.900 -0.041 0.000 0.990 119 G CA 0.191 45.262 45.100 -0.048 0.000 0.646 119 G HN 0.178 nan 8.290 nan 0.000 0.517 120 K N -0.250 120.120 120.400 -0.051 0.000 2.646 120 K HA 0.713 5.034 4.320 0.001 0.000 0.270 120 K C 1.334 177.912 176.600 -0.036 0.000 1.026 120 K CA -0.324 55.938 56.287 -0.041 0.000 1.043 120 K CB 0.350 32.821 32.500 -0.049 0.000 1.383 120 K HN 1.450 nan 8.250 nan 0.000 0.513 121 A N 0.675 123.474 122.820 -0.034 0.000 2.739 121 A HA -0.243 4.077 4.320 0.001 0.000 0.296 121 A C 0.792 178.368 177.584 -0.013 0.000 1.488 121 A CA 1.386 53.405 52.037 -0.031 0.000 0.746 121 A CB -1.971 17.004 19.000 -0.041 0.000 1.047 121 A HN 0.739 nan 8.150 nan 0.000 0.477 122 K N -0.741 119.655 120.400 -0.006 0.000 2.103 122 K HA -0.070 4.251 4.320 0.001 0.000 0.204 122 K C 0.323 176.930 176.600 0.012 0.000 1.052 122 K CA 1.562 57.850 56.287 0.002 0.000 0.945 122 K CB -0.008 32.493 32.500 0.002 0.000 0.722 122 K HN 0.745 nan 8.250 nan 0.000 0.443 123 N N 1.212 119.924 118.700 0.020 0.000 2.844 123 N HA 0.142 4.883 4.740 0.001 0.000 0.268 123 N C -2.832 172.694 175.510 0.028 0.000 1.574 123 N CA -1.239 51.832 53.050 0.036 0.000 0.838 123 N CB 1.374 39.896 38.487 0.059 0.000 1.177 123 N HN 0.016 nan 8.380 nan 0.000 0.495 124 P HA 0.094 nan 4.420 nan 0.000 0.276 124 P C -0.454 176.833 177.300 -0.020 0.000 1.230 124 P CA -0.198 62.892 63.100 -0.018 0.000 0.776 124 P CB 1.403 33.105 31.700 0.003 0.000 0.888 125 V N 0.845 120.703 119.914 -0.093 0.000 3.102 125 V HA 0.704 4.824 4.120 0.001 0.000 0.312 125 V C -1.262 174.784 176.094 -0.080 0.000 1.135 125 V CA -1.016 61.235 62.300 -0.081 0.000 1.022 125 V CB 1.985 33.635 31.823 -0.289 0.000 1.056 125 V HN 0.205 nan 8.190 nan 0.000 0.436 126 F N 1.777 121.677 119.950 -0.084 0.000 2.532 126 F HA 0.766 5.294 4.527 0.001 0.000 0.321 126 F C -0.008 175.863 175.800 0.118 0.000 1.089 126 F CA -0.781 57.225 58.000 0.010 0.000 0.926 126 F CB 2.006 41.037 39.000 0.050 0.000 1.168 126 F HN 0.416 nan 8.300 nan 0.000 0.459 127 I N 1.972 122.704 120.570 0.270 0.000 2.433 127 I HA 0.499 4.670 4.170 0.001 0.000 0.292 127 I C -0.351 175.877 176.117 0.185 0.000 1.001 127 I CA -0.374 61.062 61.300 0.227 0.000 1.119 127 I CB 1.995 40.072 38.000 0.128 0.000 1.289 127 I HN 0.486 nan 8.210 nan 0.000 0.438 128 S N 3.113 118.824 115.700 0.018 0.000 2.588 128 S HA 0.298 4.769 4.470 0.001 0.000 0.275 128 S C 0.653 175.027 174.600 -0.377 0.000 1.130 128 S CA -0.818 57.252 58.200 -0.217 0.000 0.855 128 S CB 1.289 63.989 63.200 -0.833 0.000 1.116 128 S HN 0.735 nan 8.310 nan 0.000 0.472 129 N N 1.516 119.641 118.700 -0.958 0.000 2.069 129 N HA -0.037 4.703 4.740 0.001 0.000 0.191 129 N C -0.145 175.203 175.510 -0.271 0.000 1.031 129 N CA 1.543 54.037 53.050 -0.926 0.000 0.852 129 N CB -0.315 37.511 38.487 -1.101 0.000 1.018 129 N HN 0.446 nan 8.380 nan 0.000 0.423 130 F N 0.169 119.949 119.950 -0.284 0.000 2.911 130 F HA 0.231 4.758 4.527 0.001 0.000 0.349 130 F C -1.245 174.542 175.800 -0.022 0.000 1.222 130 F CA -0.987 56.964 58.000 -0.082 0.000 1.164 130 F CB 0.435 39.419 39.000 -0.027 0.000 1.454 130 F HN -0.086 nan 8.300 nan 0.000 0.616 131 H N 4.974 124.216 119.070 0.287 0.000 2.929 131 H HA 0.216 4.773 4.556 0.001 0.000 0.317 131 H C -0.070 175.502 175.328 0.408 0.000 1.031 131 H CA 0.536 56.757 56.048 0.289 0.000 1.466 131 H CB 0.470 30.320 29.762 0.147 0.000 1.482 131 H HN 0.462 nan 8.280 nan 0.000 0.561 132 F N 2.409 122.549 119.950 0.317 0.000 2.485 132 F HA -0.033 4.494 4.527 0.001 0.000 0.327 132 F C 1.017 176.952 175.800 0.225 0.000 1.203 132 F CA -0.584 57.556 58.000 0.234 0.000 1.295 132 F CB 0.701 39.799 39.000 0.162 0.000 1.191 132 F HN 0.581 nan 8.300 nan 0.000 0.588 133 D N 0.408 120.240 120.400 -0.947 0.000 2.123 133 D HA -0.191 4.450 4.640 0.001 0.000 0.196 133 D C 2.269 178.389 176.300 -0.301 0.000 0.992 133 D CA 2.513 56.173 54.000 -0.567 0.000 0.833 133 D CB -0.933 39.482 40.800 -0.641 0.000 0.954 133 D HN 0.719 nan 8.370 nan 0.000 0.455 134 T N -1.878 112.526 114.554 -0.250 0.000 2.857 134 T HA -0.098 4.253 4.350 0.001 0.000 0.266 134 T C 1.997 176.807 174.700 0.183 0.000 1.048 134 T CA 1.673 63.819 62.100 0.077 0.000 1.139 134 T CB -0.851 68.181 68.868 0.273 0.000 0.874 134 T HN 0.042 nan 8.240 nan 0.000 0.455 135 T N 2.473 117.189 114.554 0.271 0.000 2.684 135 T HA 0.037 4.388 4.350 0.001 0.000 0.267 135 T C 2.487 177.342 174.700 0.258 0.000 1.036 135 T CA 1.348 63.653 62.100 0.341 0.000 1.148 135 T CB -0.900 68.252 68.868 0.474 0.000 0.863 135 T HN 0.596 nan 8.240 nan 0.000 0.436 136 A N 1.590 124.486 122.820 0.126 0.000 1.902 136 A HA 0.203 4.524 4.320 0.001 0.000 0.217 136 A C 2.702 180.230 177.584 -0.093 0.000 1.181 136 A CA 1.772 53.758 52.037 -0.084 0.000 0.623 136 A CB -1.177 17.775 19.000 -0.080 0.000 0.818 136 A HN 0.526 nan 8.150 nan 0.000 0.443 137 A N -1.137 121.634 122.820 -0.081 0.000 1.908 137 A HA -0.224 4.097 4.320 0.001 0.000 0.218 137 A C 2.081 179.541 177.584 -0.208 0.000 1.181 137 A CA 1.690 53.632 52.037 -0.158 0.000 0.627 137 A CB -0.905 17.973 19.000 -0.203 0.000 0.818 137 A HN 0.668 nan 8.150 nan 0.000 0.445 138 H N -0.969 118.092 119.070 -0.016 0.000 2.395 138 H HA -0.039 4.518 4.556 0.001 0.000 0.299 138 H C 2.346 177.669 175.328 -0.008 0.000 1.070 138 H CA 1.587 57.638 56.048 0.005 0.000 1.356 138 H CB -0.318 29.434 29.762 -0.017 0.000 1.401 138 H HN 0.291 nan 8.280 nan 0.000 0.524 139 V N 1.268 121.178 119.914 -0.006 0.000 2.287 139 V HA -0.237 3.884 4.120 0.001 0.000 0.248 139 V C 2.169 178.203 176.094 -0.100 0.000 1.053 139 V CA 1.896 64.043 62.300 -0.255 0.000 1.027 139 V CB -0.323 31.212 31.823 -0.480 0.000 0.646 139 V HN 0.433 nan 8.190 nan 0.000 0.447 140 E N -0.271 119.874 120.200 -0.092 0.000 2.107 140 E HA -0.126 4.225 4.350 0.001 0.000 0.191 140 E C 2.201 178.781 176.600 -0.033 0.000 0.982 140 E CA 0.910 57.273 56.400 -0.061 0.000 0.809 140 E CB -0.155 29.498 29.700 -0.079 0.000 0.756 140 E HN 0.494 nan 8.360 nan 0.000 0.459 141 L N 1.219 122.417 121.223 -0.041 0.000 2.191 141 L HA -0.132 4.209 4.340 0.001 0.000 0.212 141 L C 1.491 178.376 176.870 0.025 0.000 1.103 141 L CA 0.637 55.465 54.840 -0.022 0.000 0.769 141 L CB -0.184 41.847 42.059 -0.047 0.000 0.908 141 L HN 0.121 nan 8.230 nan 0.000 0.438 142 N N 0.367 119.098 118.700 0.052 0.000 2.322 142 N HA 0.059 4.800 4.740 0.001 0.000 0.216 142 N C 1.100 176.653 175.510 0.072 0.000 1.144 142 N CA 0.842 53.941 53.050 0.082 0.000 0.830 142 N CB 0.706 39.273 38.487 0.134 0.000 1.034 142 N HN 0.381 nan 8.380 nan 0.000 0.484 143 G N 0.542 109.368 108.800 0.044 0.000 2.160 143 G HA2 -0.283 3.677 3.960 0.001 0.000 0.251 143 G HA3 -0.283 3.677 3.960 0.001 0.000 0.251 143 G C 0.218 175.147 174.900 0.049 0.000 1.008 143 G CA 0.230 45.352 45.100 0.037 0.000 0.724 143 G HN 0.404 nan 8.290 nan 0.000 0.514 144 C N -0.756 118.582 119.300 0.063 0.000 2.531 144 C HA 0.811 5.272 4.460 0.001 0.000 0.369 144 C C 0.645 175.656 174.990 0.035 0.000 1.258 144 C CA -1.012 58.061 59.018 0.092 0.000 1.876 144 C CB 1.743 29.631 27.740 0.247 0.000 2.256 144 C HN 0.477 nan 8.230 nan 0.000 0.510 145 K N 0.765 121.184 120.400 0.032 0.000 2.159 145 K HA 0.638 4.958 4.320 0.001 0.000 0.266 145 K C -0.632 175.939 176.600 -0.047 0.000 0.975 145 K CA 0.038 56.311 56.287 -0.024 0.000 0.865 145 K CB 1.457 33.937 32.500 -0.033 0.000 1.087 145 K HN 0.797 nan 8.250 nan 0.000 0.446 146 A N 4.369 127.103 122.820 -0.143 0.000 2.253 146 A HA 0.447 4.768 4.320 0.001 0.000 0.316 146 A C -0.472 177.038 177.584 -0.123 0.000 1.327 146 A CA -0.611 51.237 52.037 -0.316 0.000 0.917 146 A CB -0.143 18.489 19.000 -0.614 0.000 1.162 146 A HN 0.702 nan 8.150 nan 0.000 0.535 147 I N 2.968 123.574 120.570 0.060 0.000 2.377 147 I HA 0.246 4.416 4.170 0.001 0.000 0.293 147 I C -0.545 175.627 176.117 0.093 0.000 0.987 147 I CA -0.634 60.697 61.300 0.052 0.000 1.185 147 I CB 1.652 39.667 38.000 0.025 0.000 1.341 147 I HN 0.534 nan 8.210 nan 0.000 0.455 148 N N 7.685 126.344 118.700 -0.068 0.000 2.424 148 N HA 0.427 5.168 4.740 0.001 0.000 0.271 148 N C -0.324 175.100 175.510 -0.143 0.000 0.985 148 N CA -0.329 52.576 53.050 -0.242 0.000 0.921 148 N CB 1.926 39.943 38.487 -0.784 0.000 1.149 148 N HN 0.562 nan 8.380 nan 0.000 0.492 149 I N -0.604 119.920 120.570 -0.077 0.000 3.061 149 I HA 0.321 4.492 4.170 0.001 0.000 0.341 149 I C 0.053 176.180 176.117 0.016 0.000 1.457 149 I CA -0.766 60.547 61.300 0.023 0.000 0.921 149 I CB 0.788 38.847 38.000 0.098 0.000 1.845 149 I HN 0.008 nan 8.210 nan 0.000 0.535 150 V N 1.739 121.656 119.914 0.005 0.000 2.740 150 V HA 0.113 4.233 4.120 0.001 0.000 0.303 150 V C 1.183 177.287 176.094 0.016 0.000 1.054 150 V CA 0.641 62.930 62.300 -0.019 0.000 1.106 150 V CB 1.377 33.217 31.823 0.029 0.000 0.957 150 V HN 0.719 nan 8.190 nan 0.000 0.486 151 T N 4.251 118.798 114.554 -0.012 0.000 2.934 151 T HA -0.044 4.307 4.350 0.001 0.000 0.321 151 T C 1.272 175.954 174.700 -0.030 0.000 1.080 151 T CA 0.860 62.965 62.100 0.008 0.000 1.132 151 T CB 0.288 69.156 68.868 -0.001 0.000 1.039 151 T HN 0.946 nan 8.240 nan 0.000 0.543 152 E N 2.761 123.006 120.200 0.076 0.000 2.358 152 E HA -0.081 4.270 4.350 0.001 0.000 0.195 152 E C 1.806 178.443 176.600 0.061 0.000 1.010 152 E CA 0.558 57.065 56.400 0.179 0.000 0.856 152 E CB 0.016 29.851 29.700 0.224 0.000 0.795 152 E HN 0.704 nan 8.360 nan 0.000 0.504 153 K N 1.199 121.592 120.400 -0.012 0.000 2.152 153 K HA -0.130 4.191 4.320 0.001 0.000 0.206 153 K C 2.249 178.765 176.600 -0.140 0.000 1.048 153 K CA 1.234 57.494 56.287 -0.046 0.000 0.933 153 K CB -0.240 32.235 32.500 -0.043 0.000 0.721 153 K HN 0.174 nan 8.250 nan 0.000 0.447 154 A N 0.788 123.426 122.820 -0.303 0.000 1.978 154 A HA -0.146 4.175 4.320 0.001 0.000 0.220 154 A C 1.567 178.893 177.584 -0.430 0.000 1.170 154 A CA 1.313 53.070 52.037 -0.467 0.000 0.636 154 A CB -0.568 18.000 19.000 -0.720 0.000 0.810 154 A HN 0.239 nan 8.150 nan 0.000 0.448 155 F N -0.128 119.844 119.950 0.037 0.000 2.811 155 F HA 0.146 4.674 4.527 0.001 0.000 0.301 155 F C 0.634 176.464 175.800 0.050 0.000 1.151 155 F CA -0.284 57.748 58.000 0.055 0.000 1.412 155 F CB -0.068 38.965 39.000 0.055 0.000 1.113 155 F HN 0.102 nan 8.300 nan 0.000 0.579 156 D N -0.369 120.113 120.400 0.138 0.000 2.557 156 D HA 0.148 4.788 4.640 0.001 0.000 0.236 156 D C 1.264 177.616 176.300 0.086 0.000 1.154 156 D CA 0.148 54.212 54.000 0.107 0.000 0.985 156 D CB 0.505 41.352 40.800 0.079 0.000 1.010 156 D HN -0.113 nan 8.370 nan 0.000 0.516 157 S N 2.003 117.780 115.700 0.128 0.000 2.380 157 S HA -0.244 4.227 4.470 0.001 0.000 0.229 157 S C 1.479 176.159 174.600 0.133 0.000 1.050 157 S CA 1.452 59.740 58.200 0.146 0.000 1.100 157 S CB 0.018 63.347 63.200 0.215 0.000 0.984 157 S HN 0.601 nan 8.310 nan 0.000 0.434 158 E N -0.027 120.250 120.200 0.127 0.000 2.371 158 E HA 0.032 4.383 4.350 0.001 0.000 0.194 158 E C 0.027 176.729 176.600 0.169 0.000 1.012 158 E CA 0.330 56.811 56.400 0.134 0.000 0.860 158 E CB 0.113 29.858 29.700 0.074 0.000 0.811 158 E HN 0.300 nan 8.360 nan 0.000 0.502 159 T N 1.125 115.759 114.554 0.133 0.000 2.749 159 T HA 0.050 4.401 4.350 0.001 0.000 0.295 159 T C -0.487 174.294 174.700 0.136 0.000 0.936 159 T CA -0.335 61.849 62.100 0.140 0.000 1.060 159 T CB 0.194 69.115 68.868 0.088 0.000 0.904 159 T HN 0.052 nan 8.240 nan 0.000 0.500 160 Y N 3.298 123.663 120.300 0.108 0.000 2.610 160 Y HA 0.245 4.796 4.550 0.001 0.000 0.332 160 Y C 0.310 176.174 175.900 -0.060 0.000 1.201 160 Y CA 0.110 58.215 58.100 0.008 0.000 1.465 160 Y CB 0.435 38.923 38.460 0.047 0.000 1.283 160 Y HN 0.703 nan 8.280 nan 0.000 0.563 161 D N 3.559 123.445 120.400 -0.856 0.000 2.859 161 D HA 0.191 4.832 4.640 0.001 0.000 0.223 161 D C -0.256 175.462 176.300 -0.970 0.000 1.218 161 D CA -0.514 53.135 54.000 -0.586 0.000 0.850 161 D CB 1.370 42.006 40.800 -0.273 0.000 1.656 161 D HN 0.525 nan 8.370 nan 0.000 0.484 162 D N 1.844 121.829 120.400 -0.692 0.000 2.178 162 D HA -0.005 4.635 4.640 0.001 0.000 0.202 162 D C -0.034 175.605 176.300 -1.102 0.000 0.974 162 D CA 1.047 54.447 54.000 -1.000 0.000 0.841 162 D CB 0.185 40.215 40.800 -1.284 0.000 0.953 162 D HN 0.481 nan 8.370 nan 0.000 0.478 163 W N 0.600 121.762 121.300 -0.230 0.000 1.890 163 W HA 0.333 4.993 4.660 0.001 0.000 0.293 163 W C 0.744 177.146 176.519 -0.194 0.000 0.895 163 W CA -0.665 56.570 57.345 -0.184 0.000 1.968 163 W CB 0.308 29.714 29.460 -0.090 0.000 2.198 163 W HN -0.343 nan 8.180 nan 0.000 0.401 164 K N 0.308 120.631 120.400 -0.129 0.000 2.551 164 K HA 0.057 4.377 4.320 0.001 0.000 0.192 164 K C 1.670 178.187 176.600 -0.137 0.000 1.027 164 K CA 0.635 56.823 56.287 -0.166 0.000 1.059 164 K CB 0.243 32.581 32.500 -0.270 0.000 0.831 164 K HN 0.488 nan 8.250 nan 0.000 0.508 165 G N 0.472 109.239 108.800 -0.056 0.000 3.159 165 G HA2 -0.041 3.920 3.960 0.001 0.000 0.232 165 G HA3 -0.041 3.920 3.960 0.001 0.000 0.232 165 G C -0.193 174.681 174.900 -0.043 0.000 1.116 165 G CA -0.336 44.725 45.100 -0.066 0.000 0.767 165 G HN 0.111 nan 8.290 nan 0.000 0.547 166 D N 0.471 120.883 120.400 0.019 0.000 2.449 166 D HA 0.148 4.789 4.640 0.001 0.000 0.236 166 D C 0.049 176.381 176.300 0.054 0.000 1.149 166 D CA 0.084 54.123 54.000 0.065 0.000 0.878 166 D CB 0.626 41.474 40.800 0.082 0.000 1.198 166 D HN -0.001 nan 8.370 nan 0.000 0.446 167 F N 1.061 121.004 119.950 -0.012 0.000 2.471 167 F HA 0.029 4.557 4.527 0.001 0.000 0.353 167 F C 1.361 177.162 175.800 0.001 0.000 1.113 167 F CA -0.160 57.839 58.000 -0.002 0.000 1.262 167 F CB 0.450 39.442 39.000 -0.013 0.000 1.146 167 F HN 0.127 nan 8.300 nan 0.000 0.578 168 D N 4.328 124.842 120.400 0.190 0.000 2.344 168 D HA 0.027 4.668 4.640 0.001 0.000 0.253 168 D C 1.221 177.597 176.300 0.127 0.000 1.255 168 D CA 0.036 54.114 54.000 0.130 0.000 0.894 168 D CB 0.436 41.301 40.800 0.109 0.000 1.067 168 D HN 0.301 nan 8.370 nan 0.000 0.492 169 I N 3.606 124.227 120.570 0.086 0.000 2.361 169 I HA -0.232 3.939 4.170 0.001 0.000 0.251 169 I C 1.942 178.077 176.117 0.030 0.000 1.133 169 I CA 0.874 62.198 61.300 0.040 0.000 1.413 169 I CB -0.459 37.544 38.000 0.005 0.000 1.073 169 I HN 0.288 nan 8.210 nan 0.000 0.424 170 K N 1.389 121.812 120.400 0.039 0.000 2.025 170 K HA -0.091 4.230 4.320 0.001 0.000 0.207 170 K C 2.023 178.644 176.600 0.036 0.000 1.049 170 K CA 1.215 57.520 56.287 0.031 0.000 0.933 170 K CB -0.322 32.198 32.500 0.034 0.000 0.714 170 K HN 0.200 nan 8.250 nan 0.000 0.438 171 K N 0.262 120.696 120.400 0.057 0.000 2.147 171 K HA -0.136 4.184 4.320 0.001 0.000 0.205 171 K C 1.948 178.585 176.600 0.063 0.000 1.049 171 K CA 0.956 57.281 56.287 0.063 0.000 0.936 171 K CB -0.271 32.278 32.500 0.081 0.000 0.722 171 K HN 0.012 nan 8.250 nan 0.000 0.446 172 L N 2.006 123.268 121.223 0.066 0.000 1.994 172 L HA -0.192 4.149 4.340 0.001 0.000 0.208 172 L C 1.849 178.712 176.870 -0.012 0.000 1.071 172 L CA 1.880 56.743 54.840 0.039 0.000 0.745 172 L CB -0.316 41.745 42.059 0.004 0.000 0.892 172 L HN -0.032 nan 8.230 nan 0.000 0.431 173 K N -0.451 119.935 120.400 -0.024 0.000 2.063 173 K HA -0.203 4.117 4.320 0.001 0.000 0.208 173 K C 1.978 178.557 176.600 -0.035 0.000 1.048 173 K CA 1.963 58.221 56.287 -0.047 0.000 0.928 173 K CB -0.207 32.278 32.500 -0.026 0.000 0.713 173 K HN 0.485 nan 8.250 nan 0.000 0.442 174 E N 0.483 120.680 120.200 -0.005 0.000 2.077 174 E HA -0.139 4.212 4.350 0.001 0.000 0.193 174 E C 1.867 178.475 176.600 0.013 0.000 0.989 174 E CA 0.803 57.203 56.400 0.001 0.000 0.800 174 E CB -0.032 29.675 29.700 0.013 0.000 0.746 174 E HN 0.290 nan 8.360 nan 0.000 0.452 175 N N 0.705 119.434 118.700 0.047 0.000 2.188 175 N HA -0.112 4.629 4.740 0.001 0.000 0.184 175 N C 1.953 177.528 175.510 0.109 0.000 1.018 175 N CA 0.857 53.986 53.050 0.131 0.000 0.858 175 N CB 0.000 38.572 38.487 0.141 0.000 0.989 175 N HN 0.179 nan 8.380 nan 0.000 0.426 176 I N 1.167 121.734 120.570 -0.006 0.000 2.226 176 I HA -0.220 3.951 4.170 0.001 0.000 0.245 176 I C 2.431 178.507 176.117 -0.068 0.000 1.100 176 I CA 0.793 62.043 61.300 -0.084 0.000 1.374 176 I CB -0.265 37.580 38.000 -0.257 0.000 1.057 176 I HN 0.059 nan 8.210 nan 0.000 0.413 177 A N 0.026 122.808 122.820 -0.063 0.000 1.898 177 A HA -0.254 4.067 4.320 0.001 0.000 0.216 177 A C 2.331 179.885 177.584 -0.050 0.000 1.181 177 A CA 1.594 53.601 52.037 -0.049 0.000 0.620 177 A CB -0.642 18.335 19.000 -0.039 0.000 0.819 177 A HN 0.498 nan 8.150 nan 0.000 0.442 178 Q N -1.300 118.460 119.800 -0.067 0.000 2.079 178 Q HA -0.201 4.139 4.340 0.001 0.000 0.200 178 Q C 1.767 177.623 176.000 -0.240 0.000 0.974 178 Q CA 1.562 57.266 55.803 -0.164 0.000 0.840 178 Q CB -0.183 28.419 28.738 -0.226 0.000 0.898 178 Q HN 0.830 nan 8.270 nan 0.000 0.430 179 H N -1.241 117.811 119.070 -0.030 0.000 2.520 179 H HA 0.230 4.787 4.556 0.001 0.000 0.279 179 H C 0.591 175.899 175.328 -0.033 0.000 0.990 179 H CA 0.912 56.944 56.048 -0.027 0.000 1.288 179 H CB 0.888 30.634 29.762 -0.026 0.000 1.446 179 H HN 0.402 nan 8.280 nan 0.000 0.538 180 G N 0.098 108.936 108.800 0.062 0.000 2.895 180 G HA2 -0.086 3.875 3.960 0.001 0.000 0.686 180 G HA3 -0.086 3.875 3.960 0.001 0.000 0.686 180 G C 0.853 175.759 174.900 0.011 0.000 1.108 180 G CA -0.013 45.099 45.100 0.020 0.000 0.761 180 G HN 0.423 nan 8.290 nan 0.000 0.611 181 A N 1.183 123.997 122.820 -0.009 0.000 1.978 181 A HA -0.014 4.307 4.320 0.001 0.000 0.220 181 A C 2.061 179.642 177.584 -0.005 0.000 1.170 181 A CA 2.512 54.544 52.037 -0.010 0.000 0.636 181 A CB -0.306 18.723 19.000 0.049 0.000 0.810 181 A HN 0.785 nan 8.150 nan 0.000 0.448 182 D N 0.141 120.541 120.400 0.000 0.000 2.221 182 D HA -0.101 4.540 4.640 0.001 0.000 0.204 182 D C 1.268 177.554 176.300 -0.023 0.000 0.982 182 D CA 0.967 54.960 54.000 -0.012 0.000 0.857 182 D CB -0.230 40.565 40.800 -0.008 0.000 0.934 182 D HN 0.417 nan 8.370 nan 0.000 0.475 183 N N 0.114 118.806 118.700 -0.014 0.000 2.336 183 N HA 0.004 4.745 4.740 0.001 0.000 0.189 183 N C 0.003 175.465 175.510 -0.080 0.000 1.113 183 N CA 0.055 53.090 53.050 -0.024 0.000 0.858 183 N CB 0.935 39.440 38.487 0.029 0.000 0.970 183 N HN 0.149 nan 8.380 nan 0.000 0.471 184 I N 1.974 122.490 120.570 -0.090 0.000 2.294 184 I HA 0.078 4.248 4.170 0.001 0.000 0.295 184 I C 1.698 177.682 176.117 -0.222 0.000 1.098 184 I CA -0.160 61.047 61.300 -0.155 0.000 1.277 184 I CB 0.329 38.263 38.000 -0.110 0.000 1.434 184 I HN -0.251 nan 8.210 nan 0.000 0.498 185 V N 5.587 125.256 119.914 -0.408 0.000 2.343 185 V HA -0.057 4.064 4.120 0.001 0.000 0.247 185 V C 1.089 176.886 176.094 -0.496 0.000 1.051 185 V CA 1.845 63.821 62.300 -0.540 0.000 1.036 185 V CB -0.460 30.793 31.823 -0.951 0.000 0.654 185 V HN 0.913 nan 8.190 nan 0.000 0.451 186 A N -1.505 120.943 122.820 -0.621 0.000 2.586 186 A HA 0.687 5.007 4.320 0.001 0.000 0.291 186 A C -1.391 176.143 177.584 -0.082 0.000 1.062 186 A CA -0.582 51.326 52.037 -0.214 0.000 0.666 186 A CB 0.967 19.921 19.000 -0.078 0.000 1.281 186 A HN 0.088 nan 8.150 nan 0.000 0.421 187 I N 0.943 121.541 120.570 0.045 0.000 2.359 187 I HA 0.447 4.618 4.170 0.001 0.000 0.294 187 I C -0.674 175.555 176.117 0.188 0.000 0.987 187 I CA -0.836 60.530 61.300 0.111 0.000 1.225 187 I CB 1.887 39.912 38.000 0.041 0.000 1.366 187 I HN 0.322 nan 8.210 nan 0.000 0.466 188 V N 5.395 125.444 119.914 0.225 0.000 2.311 188 V HA 0.222 4.343 4.120 0.001 0.000 0.275 188 V C 0.062 176.301 176.094 0.242 0.000 1.022 188 V CA -0.458 61.970 62.300 0.214 0.000 0.830 188 V CB 1.054 32.971 31.823 0.156 0.000 1.012 188 V HN 0.717 nan 8.190 nan 0.000 0.452 189 S N 3.524 119.394 115.700 0.283 0.000 2.400 189 S HA 0.252 4.723 4.470 0.001 0.000 0.295 189 S C 0.522 175.211 174.600 0.149 0.000 1.113 189 S CA -0.332 58.062 58.200 0.324 0.000 1.064 189 S CB 0.408 63.786 63.200 0.297 0.000 0.990 189 S HN 0.770 nan 8.310 nan 0.000 0.502 190 T N 3.882 118.475 114.554 0.065 0.000 2.723 190 T HA 0.380 4.730 4.350 0.001 0.000 0.297 190 T C 0.217 174.954 174.700 0.062 0.000 0.925 190 T CA -0.556 61.583 62.100 0.065 0.000 1.030 190 T CB 0.042 68.947 68.868 0.061 0.000 0.905 190 T HN 0.497 nan 8.240 nan 0.000 0.502 191 V N 1.585 121.553 119.914 0.090 0.000 2.487 191 V HA 0.723 4.844 4.120 0.001 0.000 0.298 191 V C 0.554 176.727 176.094 0.131 0.000 1.028 191 V CA -1.194 61.174 62.300 0.113 0.000 0.860 191 V CB 0.950 32.849 31.823 0.126 0.000 0.991 191 V HN 0.869 nan 8.190 nan 0.000 0.427 192 T N 0.846 115.477 114.554 0.129 0.000 2.680 192 T HA 0.095 4.446 4.350 0.001 0.000 0.314 192 T C 0.475 175.218 174.700 0.071 0.000 1.045 192 T CA 0.026 62.204 62.100 0.131 0.000 1.025 192 T CB 0.830 69.808 68.868 0.183 0.000 1.000 192 T HN 1.183 nan 8.240 nan 0.000 0.535 193 C N 3.121 122.444 119.300 0.039 0.000 2.345 193 C HA 0.309 4.770 4.460 0.001 0.000 0.349 193 C C 1.900 176.889 174.990 -0.001 0.000 1.130 193 C CA -0.604 58.416 59.018 0.004 0.000 1.574 193 C CB -2.344 25.368 27.740 -0.046 0.000 2.108 193 C HN 1.041 nan 8.230 nan 0.000 0.516 194 N N 2.776 121.505 118.700 0.048 0.000 2.025 194 N HA -0.137 4.604 4.740 0.001 0.000 0.194 194 N C 1.829 177.375 175.510 0.059 0.000 1.044 194 N CA 2.513 55.631 53.050 0.112 0.000 0.851 194 N CB 0.093 38.649 38.487 0.115 0.000 1.036 194 N HN 0.679 nan 8.380 nan 0.000 0.422 195 S N -0.621 115.038 115.700 -0.067 0.000 2.474 195 S HA 0.058 4.529 4.470 0.001 0.000 0.235 195 S C 1.539 175.811 174.600 -0.546 0.000 0.997 195 S CA 0.774 58.756 58.200 -0.364 0.000 0.949 195 S CB -0.262 62.424 63.200 -0.857 0.000 0.766 195 S HN 0.587 nan 8.310 nan 0.000 0.517 196 A N 0.544 123.096 122.820 -0.447 0.000 2.302 196 A HA 0.542 4.862 4.320 0.001 0.000 0.219 196 A C 1.391 178.630 177.584 -0.576 0.000 1.243 196 A CA 0.409 52.182 52.037 -0.441 0.000 0.856 196 A CB -0.709 18.094 19.000 -0.328 0.000 0.893 196 A HN 0.797 nan 8.150 nan 0.000 0.491 197 G N -2.135 106.210 108.800 -0.759 0.000 2.141 197 G HA2 0.239 4.200 3.960 0.001 0.000 0.195 197 G HA3 0.239 4.200 3.960 0.001 0.000 0.195 197 G C 1.193 175.895 174.900 -0.331 0.000 1.012 197 G CA 0.364 44.755 45.100 -1.181 0.000 0.696 197 G HN 2.038 nan 8.290 nan 0.000 0.508 198 G N -1.216 107.582 108.800 -0.002 0.000 2.198 198 G HA2 -0.162 3.799 3.960 0.001 0.000 0.257 198 G HA3 -0.162 3.799 3.960 0.001 0.000 0.257 198 G C 0.231 175.159 174.900 0.047 0.000 1.042 198 G CA 0.828 46.072 45.100 0.241 0.000 0.791 198 G HN 1.086 nan 8.290 nan 0.000 0.502 199 Q N 0.219 119.954 119.800 -0.110 0.000 2.293 199 Q HA 0.382 4.723 4.340 0.001 0.000 0.251 199 Q C -2.123 173.814 176.000 -0.105 0.000 0.930 199 Q CA -1.756 53.919 55.803 -0.212 0.000 0.893 199 Q CB 1.588 30.166 28.738 -0.266 0.000 1.215 199 Q HN 0.336 nan 8.270 nan 0.000 0.425 200 P HA 0.121 nan 4.420 nan 0.000 0.274 200 P C -0.525 176.893 177.300 0.196 0.000 1.231 200 P CA -0.263 62.902 63.100 0.109 0.000 0.790 200 P CB 0.740 32.556 31.700 0.194 0.000 0.951 201 V N 1.819 121.838 119.914 0.175 0.000 2.435 201 V HA 0.242 4.362 4.120 0.001 0.000 0.290 201 V C 0.995 177.053 176.094 -0.060 0.000 1.030 201 V CA -0.434 61.918 62.300 0.086 0.000 0.881 201 V CB 1.104 32.969 31.823 0.071 0.000 0.983 201 V HN 0.723 nan 8.190 nan 0.000 0.445 202 S N 4.549 120.004 115.700 -0.408 0.000 2.600 202 S HA 0.222 4.693 4.470 0.001 0.000 0.265 202 S C 0.992 175.288 174.600 -0.507 0.000 1.325 202 S CA -0.276 57.306 58.200 -1.030 0.000 1.002 202 S CB 0.791 62.900 63.200 -1.820 0.000 0.921 202 S HN 0.657 nan 8.310 nan 0.000 0.554 203 M N 2.338 121.679 119.600 -0.432 0.000 2.117 203 M HA -0.090 4.391 4.480 0.001 0.000 0.262 203 M C 2.219 178.369 176.300 -0.249 0.000 1.065 203 M CA 2.292 57.463 55.300 -0.215 0.000 1.114 203 M CB -1.091 31.476 32.600 -0.056 0.000 1.361 203 M HN 0.943 nan 8.290 nan 0.000 0.408 204 S N -0.758 114.776 115.700 -0.277 0.000 2.406 204 S HA -0.128 4.343 4.470 0.001 0.000 0.228 204 S C 1.976 176.422 174.600 -0.256 0.000 1.020 204 S CA 1.336 59.392 58.200 -0.240 0.000 0.965 204 S CB -1.092 62.001 63.200 -0.179 0.000 0.798 204 S HN 0.708 nan 8.310 nan 0.000 0.488 205 N N 1.558 120.103 118.700 -0.259 0.000 2.106 205 N HA -0.037 4.704 4.740 0.001 0.000 0.188 205 N C 1.876 177.276 175.510 -0.183 0.000 1.029 205 N CA 1.454 54.400 53.050 -0.173 0.000 0.848 205 N CB -0.292 38.130 38.487 -0.108 0.000 1.007 205 N HN 0.442 nan 8.380 nan 0.000 0.423 206 L N 1.313 122.423 121.223 -0.188 0.000 2.012 206 L HA -0.196 4.145 4.340 0.001 0.000 0.210 206 L C 2.728 179.385 176.870 -0.355 0.000 1.073 206 L CA 1.398 56.132 54.840 -0.177 0.000 0.748 206 L CB -0.458 41.544 42.059 -0.094 0.000 0.891 206 L HN 0.233 nan 8.230 nan 0.000 0.431 207 K N 0.358 120.356 120.400 -0.671 0.000 2.057 207 K HA -0.260 4.061 4.320 0.001 0.000 0.207 207 K C 2.090 178.457 176.600 -0.388 0.000 1.049 207 K CA 1.806 57.503 56.287 -0.983 0.000 0.931 207 K CB -0.011 31.902 32.500 -0.977 0.000 0.714 207 K HN 0.256 nan 8.250 nan 0.000 0.440 208 E N -0.052 119.980 120.200 -0.279 0.000 2.072 208 E HA -0.151 4.200 4.350 0.001 0.000 0.191 208 E C 1.820 178.315 176.600 -0.175 0.000 0.985 208 E CA 1.211 57.504 56.400 -0.179 0.000 0.801 208 E CB 0.117 29.729 29.700 -0.146 0.000 0.750 208 E HN 0.135 nan 8.360 nan 0.000 0.452 209 V N 0.504 120.271 119.914 -0.246 0.000 2.287 209 V HA -0.267 3.854 4.120 0.001 0.000 0.248 209 V C 2.110 178.091 176.094 -0.188 0.000 1.053 209 V CA 2.095 64.192 62.300 -0.339 0.000 1.027 209 V CB -0.689 30.725 31.823 -0.682 0.000 0.646 209 V HN 0.435 nan 8.190 nan 0.000 0.447 210 Y N 0.997 121.163 120.300 -0.223 0.000 2.200 210 Y HA -0.201 4.350 4.550 0.001 0.000 0.290 210 Y C 2.526 178.381 175.900 -0.075 0.000 1.137 210 Y CA 1.997 60.030 58.100 -0.112 0.000 1.163 210 Y CB -0.216 38.252 38.460 0.014 0.000 0.988 210 Y HN 0.352 nan 8.280 nan 0.000 0.518 211 E N 0.023 120.193 120.200 -0.050 0.000 2.058 211 E HA -0.228 4.123 4.350 0.001 0.000 0.194 211 E C 2.233 178.758 176.600 -0.126 0.000 0.997 211 E CA 1.796 58.139 56.400 -0.096 0.000 0.801 211 E CB -0.284 29.389 29.700 -0.046 0.000 0.746 211 E HN 0.516 nan 8.360 nan 0.000 0.450 212 I N 0.852 121.365 120.570 -0.095 0.000 2.179 212 I HA -0.295 3.876 4.170 0.001 0.000 0.242 212 I C 2.529 178.652 176.117 0.010 0.000 1.088 212 I CA 1.004 62.291 61.300 -0.020 0.000 1.357 212 I CB -0.334 37.639 38.000 -0.045 0.000 1.051 212 I HN 0.112 nan 8.210 nan 0.000 0.409 213 A N 0.610 123.358 122.820 -0.120 0.000 1.908 213 A HA -0.216 4.105 4.320 0.001 0.000 0.218 213 A C 2.240 179.719 177.584 -0.175 0.000 1.181 213 A CA 1.608 53.564 52.037 -0.135 0.000 0.627 213 A CB -0.355 18.523 19.000 -0.203 0.000 0.818 213 A HN 0.218 nan 8.150 nan 0.000 0.445 214 K N -0.096 120.104 120.400 -0.333 0.000 2.217 214 K HA -0.069 4.252 4.320 0.001 0.000 0.202 214 K C 1.962 178.448 176.600 -0.190 0.000 1.051 214 K CA 1.095 57.195 56.287 -0.312 0.000 0.952 214 K CB -0.379 31.868 32.500 -0.421 0.000 0.736 214 K HN 0.681 nan 8.250 nan 0.000 0.453 215 Q N -0.324 119.368 119.800 -0.179 0.000 2.291 215 Q HA -0.115 4.226 4.340 0.001 0.000 0.205 215 Q C 0.702 176.422 176.000 -0.466 0.000 0.970 215 Q CA 1.175 56.809 55.803 -0.282 0.000 0.876 215 Q CB -0.016 28.542 28.738 -0.300 0.000 0.935 215 Q HN 0.551 nan 8.270 nan 0.000 0.455 216 H N -1.966 117.051 119.070 -0.089 0.000 2.672 216 H HA 0.228 4.785 4.556 0.001 0.000 0.277 216 H C 0.768 176.061 175.328 -0.058 0.000 1.074 216 H CA 0.407 56.416 56.048 -0.065 0.000 1.173 216 H CB 1.069 30.794 29.762 -0.061 0.000 1.558 216 H HN 0.331 nan 8.280 nan 0.000 0.539 217 G N 1.236 110.032 108.800 -0.007 0.000 2.198 217 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 217 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 217 G C 0.044 174.963 174.900 0.033 0.000 1.025 217 G CA 0.248 45.350 45.100 0.003 0.000 0.769 217 G HN 0.364 nan 8.290 nan 0.000 0.507 218 I N -0.217 120.360 120.570 0.012 0.000 2.428 218 I HA 0.460 4.630 4.170 0.001 0.000 0.289 218 I C 0.687 176.827 176.117 0.039 0.000 1.019 218 I CA -1.009 60.306 61.300 0.026 0.000 1.351 218 I CB 0.879 38.871 38.000 -0.012 0.000 1.412 218 I HN 0.081 nan 8.210 nan 0.000 0.513 219 F N 6.545 126.471 119.950 -0.039 0.000 2.456 219 F HA 0.347 4.875 4.527 0.001 0.000 0.358 219 F C -0.155 175.652 175.800 0.012 0.000 1.095 219 F CA -0.098 57.896 58.000 -0.011 0.000 1.216 219 F CB 0.742 39.732 39.000 -0.017 0.000 1.125 219 F HN 0.017 nan 8.300 nan 0.000 0.549 220 V N 6.818 126.530 119.914 -0.337 0.000 2.417 220 V HA 0.410 4.531 4.120 0.001 0.000 0.291 220 V C -0.633 175.415 176.094 -0.078 0.000 1.024 220 V CA -0.840 61.417 62.300 -0.072 0.000 0.861 220 V CB 1.501 33.370 31.823 0.077 0.000 0.985 220 V HN 0.527 nan 8.190 nan 0.000 0.436 221 V N 5.753 125.751 119.914 0.141 0.000 2.398 221 V HA 0.449 4.570 4.120 0.001 0.000 0.286 221 V C -0.040 176.166 176.094 0.187 0.000 1.026 221 V CA -0.535 61.899 62.300 0.223 0.000 0.868 221 V CB 1.629 33.683 31.823 0.386 0.000 0.982 221 V HN 0.913 nan 8.190 nan 0.000 0.443 222 M N 4.705 124.396 119.600 0.152 0.000 2.069 222 M HA 0.324 4.805 4.480 0.001 0.000 0.349 222 M C -0.171 176.207 176.300 0.130 0.000 1.194 222 M CA -0.212 55.151 55.300 0.106 0.000 1.081 222 M CB 0.431 33.037 32.600 0.010 0.000 1.500 222 M HN 0.700 nan 8.290 nan 0.000 0.438 223 D N 2.732 123.218 120.400 0.144 0.000 2.346 223 D HA 0.086 4.727 4.640 0.001 0.000 0.260 223 D C -0.569 175.786 176.300 0.092 0.000 1.252 223 D CA 0.304 54.379 54.000 0.126 0.000 0.895 223 D CB 0.712 41.607 40.800 0.158 0.000 1.097 223 D HN 0.635 nan 8.370 nan 0.000 0.489 224 S N 2.759 118.494 115.700 0.058 0.000 2.588 224 S HA 0.262 4.733 4.470 0.001 0.000 0.245 224 S C 1.578 176.269 174.600 0.152 0.000 1.021 224 S CA -0.079 58.183 58.200 0.103 0.000 1.006 224 S CB 0.823 63.977 63.200 -0.076 0.000 0.830 224 S HN 0.597 nan 8.310 nan 0.000 0.468 225 A N 2.481 125.341 122.820 0.067 0.000 1.917 225 A HA -0.090 4.231 4.320 0.001 0.000 0.219 225 A C 1.661 179.319 177.584 0.124 0.000 1.182 225 A CA 1.278 53.339 52.037 0.040 0.000 0.633 225 A CB -0.126 18.809 19.000 -0.110 0.000 0.819 225 A HN 0.463 nan 8.150 nan 0.000 0.448 226 R N -0.610 119.962 120.500 0.121 0.000 2.903 226 R HA 0.238 4.579 4.340 0.001 0.000 0.363 226 R C 0.656 177.068 176.300 0.186 0.000 1.161 226 R CA -0.070 56.089 56.100 0.099 0.000 1.109 226 R CB 0.018 30.308 30.300 -0.017 0.000 1.399 226 R HN 0.663 nan 8.270 nan 0.000 0.587 227 F N -1.856 118.162 119.950 0.114 0.000 2.293 227 F HA -0.095 4.433 4.527 0.001 0.000 0.300 227 F C 1.510 177.419 175.800 0.183 0.000 1.086 227 F CA 0.297 58.407 58.000 0.183 0.000 1.375 227 F CB -0.602 38.577 39.000 0.298 0.000 1.045 227 F HN -0.048 nan 8.300 nan 0.000 0.516 228 C N 1.087 120.023 119.300 -0.607 0.000 2.486 228 C HA -0.052 4.408 4.460 0.001 0.000 0.279 228 C C 2.662 177.586 174.990 -0.110 0.000 1.302 228 C CA 0.948 59.699 59.018 -0.446 0.000 1.720 228 C CB -1.010 26.425 27.740 -0.508 0.000 2.030 228 C HN 0.557 nan 8.230 nan 0.000 0.490 229 E N 1.029 121.193 120.200 -0.059 0.000 2.110 229 E HA -0.229 4.122 4.350 0.001 0.000 0.193 229 E C 1.736 178.424 176.600 0.146 0.000 0.988 229 E CA 1.301 57.692 56.400 -0.015 0.000 0.804 229 E CB -0.288 29.436 29.700 0.040 0.000 0.745 229 E HN 0.623 nan 8.360 nan 0.000 0.458 230 N N 0.438 119.271 118.700 0.222 0.000 2.084 230 N HA -0.161 4.579 4.740 0.001 0.000 0.190 230 N C 1.681 177.349 175.510 0.263 0.000 1.030 230 N CA 1.518 54.754 53.050 0.311 0.000 0.849 230 N CB -0.063 38.567 38.487 0.238 0.000 1.012 230 N HN 0.145 nan 8.380 nan 0.000 0.423 231 A N -0.842 122.075 122.820 0.162 0.000 1.969 231 A HA -0.145 4.176 4.320 0.001 0.000 0.218 231 A C 2.062 179.707 177.584 0.102 0.000 1.169 231 A CA 1.100 53.203 52.037 0.110 0.000 0.635 231 A CB -1.029 18.024 19.000 0.089 0.000 0.810 231 A HN 0.606 nan 8.150 nan 0.000 0.445 232 Y N -0.544 119.736 120.300 -0.034 0.000 2.145 232 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 232 Y C 1.870 177.757 175.900 -0.022 0.000 1.145 232 Y CA 1.948 59.989 58.100 -0.098 0.000 1.148 232 Y CB -0.437 37.858 38.460 -0.275 0.000 0.981 232 Y HN 0.265 nan 8.280 nan 0.000 0.507 233 F N 0.104 120.156 119.950 0.170 0.000 2.171 233 F HA -0.217 4.310 4.527 0.001 0.000 0.300 233 F C 2.303 178.194 175.800 0.150 0.000 1.090 233 F CA 1.379 59.440 58.000 0.102 0.000 1.293 233 F CB -0.877 38.227 39.000 0.174 0.000 1.013 233 F HN 0.079 nan 8.300 nan 0.000 0.486 234 I N -0.056 120.755 120.570 0.402 0.000 2.179 234 I HA -0.340 3.831 4.170 0.001 0.000 0.242 234 I C 2.530 178.795 176.117 0.247 0.000 1.088 234 I CA 1.572 63.094 61.300 0.369 0.000 1.357 234 I CB -0.441 37.600 38.000 0.069 0.000 1.051 234 I HN 0.075 nan 8.210 nan 0.000 0.409 235 K N 1.333 121.776 120.400 0.073 0.000 2.097 235 K HA -0.151 4.169 4.320 0.001 0.000 0.205 235 K C 2.136 178.721 176.600 -0.026 0.000 1.050 235 K CA 1.441 57.748 56.287 0.034 0.000 0.938 235 K CB -0.085 32.380 32.500 -0.059 0.000 0.718 235 K HN 0.277 nan 8.250 nan 0.000 0.442 236 A N 0.997 123.720 122.820 -0.161 0.000 1.929 236 A HA -0.052 4.269 4.320 0.001 0.000 0.216 236 A C 1.833 179.429 177.584 0.019 0.000 1.176 236 A CA 1.194 53.147 52.037 -0.140 0.000 0.628 236 A CB -0.161 18.698 19.000 -0.235 0.000 0.816 236 A HN 0.339 nan 8.150 nan 0.000 0.444 237 R N -1.313 119.246 120.500 0.098 0.000 2.373 237 R HA 0.118 4.459 4.340 0.001 0.000 0.221 237 R C -0.525 175.941 176.300 0.277 0.000 0.893 237 R CA 0.084 56.227 56.100 0.072 0.000 1.049 237 R CB 0.488 30.625 30.300 -0.271 0.000 1.119 237 R HN 0.297 nan 8.270 nan 0.000 0.535 238 D N 1.366 122.017 120.400 0.418 0.000 2.373 238 D HA 0.141 4.782 4.640 0.001 0.000 0.227 238 D C -1.741 174.717 176.300 0.263 0.000 1.091 238 D CA -2.515 51.745 54.000 0.433 0.000 0.840 238 D CB 1.834 42.930 40.800 0.492 0.000 1.060 238 D HN -0.179 nan 8.370 nan 0.000 0.502 239 P HA -0.191 nan 4.420 nan 0.000 0.216 239 P C 1.225 178.552 177.300 0.045 0.000 1.150 239 P CA 1.076 64.233 63.100 0.097 0.000 0.843 239 P CB 0.307 32.052 31.700 0.074 0.000 0.787 240 K N -1.125 119.284 120.400 0.014 0.000 2.209 240 K HA -0.154 4.166 4.320 0.001 0.000 0.204 240 K C 0.876 177.267 176.600 -0.349 0.000 1.048 240 K CA 1.196 57.374 56.287 -0.181 0.000 0.940 240 K CB -0.209 32.140 32.500 -0.251 0.000 0.729 240 K HN 0.152 nan 8.250 nan 0.000 0.451 241 Y N 0.304 120.642 120.300 0.063 0.000 2.607 241 Y HA 0.170 4.721 4.550 0.001 0.000 0.266 241 Y C 1.566 177.488 175.900 0.037 0.000 1.178 241 Y CA -0.301 57.832 58.100 0.055 0.000 1.226 241 Y CB 0.493 38.997 38.460 0.073 0.000 1.144 241 Y HN -0.066 nan 8.280 nan 0.000 0.528 242 K N 0.817 121.285 120.400 0.113 0.000 2.074 242 K HA -0.191 4.130 4.320 0.001 0.000 0.209 242 K C 0.463 177.093 176.600 0.049 0.000 1.048 242 K CA 1.636 57.964 56.287 0.069 0.000 0.926 242 K CB 0.047 32.571 32.500 0.040 0.000 0.713 242 K HN 0.327 nan 8.250 nan 0.000 0.444 243 N N -0.117 118.607 118.700 0.041 0.000 2.235 243 N HA 0.098 4.839 4.740 0.001 0.000 0.209 243 N C -0.487 175.052 175.510 0.048 0.000 1.122 243 N CA 0.073 53.141 53.050 0.030 0.000 0.845 243 N CB 0.981 39.475 38.487 0.011 0.000 1.004 243 N HN 0.137 nan 8.380 nan 0.000 0.499 244 A N 0.615 123.492 122.820 0.095 0.000 2.293 244 A HA 0.513 4.833 4.320 0.001 0.000 0.302 244 A C 0.845 178.489 177.584 0.099 0.000 1.119 244 A CA -0.433 51.680 52.037 0.128 0.000 0.823 244 A CB 0.349 19.519 19.000 0.284 0.000 1.097 244 A HN 0.221 nan 8.150 nan 0.000 0.491 245 T N -0.601 114.000 114.554 0.078 0.000 2.849 245 T HA 0.347 4.698 4.350 0.001 0.000 0.284 245 T C 1.225 175.967 174.700 0.070 0.000 1.004 245 T CA -0.612 61.523 62.100 0.057 0.000 1.021 245 T CB 0.317 69.205 68.868 0.033 0.000 1.013 245 T HN 0.327 nan 8.240 nan 0.000 0.527 246 I N 0.757 121.364 120.570 0.062 0.000 2.286 246 I HA -0.108 4.063 4.170 0.001 0.000 0.248 246 I C 2.440 178.599 176.117 0.070 0.000 1.115 246 I CA 1.555 62.894 61.300 0.065 0.000 1.392 246 I CB -1.118 36.923 38.000 0.068 0.000 1.065 246 I HN 0.786 nan 8.210 nan 0.000 0.418 247 K N 0.631 121.065 120.400 0.056 0.000 2.147 247 K HA -0.174 4.147 4.320 0.001 0.000 0.205 247 K C 1.976 178.639 176.600 0.106 0.000 1.049 247 K CA 1.144 57.469 56.287 0.063 0.000 0.936 247 K CB -0.063 32.444 32.500 0.012 0.000 0.722 247 K HN 0.378 nan 8.250 nan 0.000 0.446 248 E N 0.310 120.565 120.200 0.092 0.000 2.077 248 E HA -0.172 4.179 4.350 0.001 0.000 0.193 248 E C 2.003 178.719 176.600 0.192 0.000 0.989 248 E CA 1.234 57.715 56.400 0.136 0.000 0.800 248 E CB 0.012 29.790 29.700 0.130 0.000 0.746 248 E HN 0.024 nan 8.360 nan 0.000 0.452 249 V N 1.307 121.290 119.914 0.114 0.000 2.295 249 V HA -0.271 3.850 4.120 0.001 0.000 0.246 249 V C 2.236 178.366 176.094 0.060 0.000 1.049 249 V CA 1.612 63.884 62.300 -0.047 0.000 1.024 249 V CB -0.385 31.371 31.823 -0.113 0.000 0.648 249 V HN 0.266 nan 8.190 nan 0.000 0.447 250 I N -0.991 119.682 120.570 0.171 0.000 2.163 250 I HA -0.286 3.884 4.170 0.001 0.000 0.243 250 I C 2.313 178.638 176.117 0.347 0.000 1.085 250 I CA 1.949 63.445 61.300 0.326 0.000 1.347 250 I CB -0.414 37.798 38.000 0.353 0.000 1.044 250 I HN 0.280 nan 8.210 nan 0.000 0.408 251 F N 1.864 121.879 119.950 0.109 0.000 2.126 251 F HA -0.305 4.223 4.527 0.001 0.000 0.299 251 F C 2.112 177.942 175.800 0.050 0.000 1.096 251 F CA 1.957 59.997 58.000 0.066 0.000 1.255 251 F CB -0.229 38.780 39.000 0.016 0.000 0.997 251 F HN 0.098 nan 8.300 nan 0.000 0.479 252 D N -0.269 120.241 120.400 0.183 0.000 2.117 252 D HA -0.167 4.473 4.640 0.001 0.000 0.198 252 D C 2.393 178.606 176.300 -0.144 0.000 0.982 252 D CA 1.259 55.281 54.000 0.036 0.000 0.828 252 D CB -0.325 40.590 40.800 0.191 0.000 0.967 252 D HN 0.299 nan 8.370 nan 0.000 0.464 253 M N -0.692 118.881 119.600 -0.046 0.000 2.106 253 M HA -0.221 4.260 4.480 0.001 0.000 0.259 253 M C 1.522 177.581 176.300 -0.403 0.000 1.068 253 M CA 1.432 56.651 55.300 -0.136 0.000 1.100 253 M CB -0.266 32.245 32.600 -0.148 0.000 1.351 253 M HN 0.102 nan 8.290 nan 0.000 0.404 254 Y N -0.329 119.838 120.300 -0.221 0.000 2.578 254 Y HA -0.027 4.524 4.550 0.001 0.000 0.297 254 Y C 1.951 177.640 175.900 -0.352 0.000 1.176 254 Y CA 0.724 58.658 58.100 -0.275 0.000 1.315 254 Y CB -0.300 37.935 38.460 -0.375 0.000 1.031 254 Y HN 0.126 nan 8.280 nan 0.000 0.524 255 K N -0.549 119.516 120.400 -0.558 0.000 2.362 255 K HA -0.119 4.202 4.320 0.001 0.000 0.200 255 K C -0.292 175.655 176.600 -1.090 0.000 1.046 255 K CA 0.928 56.745 56.287 -0.782 0.000 0.952 255 K CB -0.046 31.859 32.500 -0.993 0.000 0.753 255 K HN 0.320 nan 8.250 nan 0.000 0.466 256 Y N -0.191 119.766 120.300 -0.572 0.000 2.801 256 Y HA 0.443 4.994 4.550 0.001 0.000 0.318 256 Y C 0.015 175.462 175.900 -0.755 0.000 1.073 256 Y CA -0.889 56.672 58.100 -0.898 0.000 1.360 256 Y CB 0.346 38.574 38.460 -0.387 0.000 1.220 256 Y HN -0.103 nan 8.280 nan 0.000 0.536 257 A N -0.813 121.659 122.820 -0.580 0.000 2.610 257 A HA 0.591 4.912 4.320 0.001 0.000 0.291 257 A C -0.237 177.224 177.584 -0.205 0.000 1.086 257 A CA -0.650 51.267 52.037 -0.201 0.000 0.677 257 A CB 1.065 20.041 19.000 -0.041 0.000 1.278 257 A HN 0.125 nan 8.150 nan 0.000 0.414 258 D N -0.220 120.005 120.400 -0.291 0.000 2.392 258 D HA 0.445 5.086 4.640 0.001 0.000 0.206 258 D C 0.564 176.587 176.300 -0.461 0.000 1.046 258 D CA 1.493 55.179 54.000 -0.523 0.000 0.865 258 D CB 1.120 41.229 40.800 -1.151 0.000 0.969 258 D HN 0.875 nan 8.370 nan 0.000 0.509 259 A N 0.381 123.093 122.820 -0.181 0.000 2.581 259 A HA 0.631 4.952 4.320 0.001 0.000 0.290 259 A C -1.933 175.808 177.584 0.262 0.000 1.119 259 A CA -0.751 51.345 52.037 0.098 0.000 0.670 259 A CB 1.151 20.344 19.000 0.322 0.000 1.280 259 A HN 0.065 nan 8.150 nan 0.000 0.425 260 L N -1.892 119.465 121.223 0.223 0.000 2.424 260 L HA 0.983 5.324 4.340 0.001 0.000 0.258 260 L C -0.310 176.589 176.870 0.048 0.000 0.995 260 L CA -0.300 54.600 54.840 0.099 0.000 0.821 260 L CB 1.825 43.815 42.059 -0.116 0.000 1.383 260 L HN 0.950 nan 8.230 nan 0.000 0.410 261 T N 0.194 114.770 114.554 0.037 0.000 2.863 261 T HA 0.798 5.148 4.350 0.001 0.000 0.285 261 T C -0.486 174.175 174.700 -0.064 0.000 1.009 261 T CA -0.521 61.572 62.100 -0.013 0.000 0.989 261 T CB 1.586 70.447 68.868 -0.011 0.000 1.004 261 T HN 1.020 nan 8.240 nan 0.000 0.455 262 M N 2.321 121.864 119.600 -0.095 0.000 2.322 262 M HA 0.448 4.928 4.480 0.001 0.000 0.285 262 M C -1.173 175.080 176.300 -0.079 0.000 1.119 262 M CA -0.536 54.708 55.300 -0.092 0.000 0.953 262 M CB 2.301 34.810 32.600 -0.152 0.000 1.701 262 M HN 0.772 nan 8.290 nan 0.000 0.479 263 S N 2.988 118.649 115.700 -0.066 0.000 2.416 263 S HA 0.559 5.030 4.470 0.001 0.000 0.287 263 S C 0.792 175.376 174.600 -0.027 0.000 1.139 263 S CA 0.213 58.372 58.200 -0.069 0.000 1.058 263 S CB 0.850 63.995 63.200 -0.091 0.000 0.967 263 S HN 0.764 nan 8.310 nan 0.000 0.495 264 A N 5.401 128.206 122.820 -0.024 0.000 2.238 264 A HA 0.210 4.531 4.320 0.001 0.000 0.208 264 A C 1.009 178.592 177.584 -0.001 0.000 1.177 264 A CA 0.252 52.294 52.037 0.008 0.000 0.804 264 A CB -0.087 18.914 19.000 0.001 0.000 0.823 264 A HN 0.776 nan 8.150 nan 0.000 0.482 268 P HA 0.224 nan 4.420 nan 0.000 0.247 268 P C 0.111 177.396 177.300 -0.026 0.000 1.225 268 P CA 0.458 63.588 63.100 0.050 0.000 0.768 268 P CB 0.063 31.826 31.700 0.104 0.000 1.020 269 L N -3.166 118.032 121.223 -0.041 0.000 3.717 269 L HA -0.210 4.131 4.340 0.001 0.000 0.411 269 L C -0.029 176.796 176.870 -0.076 0.000 1.233 269 L CA 0.241 55.034 54.840 -0.078 0.000 0.917 269 L CB -2.135 39.827 42.059 -0.161 0.000 1.902 269 L HN 0.095 nan 8.230 nan 0.000 0.894 270 L N -1.301 119.889 121.223 -0.055 0.000 2.335 270 L HA 0.392 4.732 4.340 0.001 0.000 0.268 270 L C 1.157 177.995 176.870 -0.053 0.000 1.016 270 L CA -0.545 54.252 54.840 -0.070 0.000 0.805 270 L CB 1.102 43.124 42.059 -0.062 0.000 1.311 270 L HN 0.028 nan 8.230 nan 0.000 0.456 271 N N -0.240 118.420 118.700 -0.067 0.000 2.325 271 N HA 0.282 5.023 4.740 0.001 0.000 0.182 271 N C -0.637 174.860 175.510 -0.022 0.000 1.088 271 N CA 0.177 53.204 53.050 -0.039 0.000 0.879 271 N CB 0.857 39.318 38.487 -0.043 0.000 0.983 271 N HN 0.318 nan 8.380 nan 0.000 0.471 272 I N -1.090 119.462 120.570 -0.030 0.000 2.882 272 I HA 0.561 4.732 4.170 0.001 0.000 0.298 272 I C -1.450 174.656 176.117 -0.018 0.000 1.462 272 I CA -0.118 61.177 61.300 -0.009 0.000 1.000 272 I CB 1.825 39.832 38.000 0.011 0.000 1.340 272 I HN 0.054 nan 8.210 nan 0.000 0.462 273 G N 3.070 111.859 108.800 -0.018 0.000 2.435 273 G HA2 0.598 4.559 3.960 0.001 0.000 0.603 273 G HA3 0.598 4.559 3.960 0.001 0.000 0.603 273 G C -1.081 173.786 174.900 -0.055 0.000 1.496 273 G CA -0.210 44.875 45.100 -0.025 0.000 0.896 273 G HN 1.416 nan 8.290 nan 0.000 0.657 274 G N -1.082 107.683 108.800 -0.058 0.000 2.682 274 G HA2 0.976 4.937 3.960 0.001 0.000 0.290 274 G HA3 0.976 4.937 3.960 0.001 0.000 0.290 274 G C -1.902 172.963 174.900 -0.058 0.000 1.425 274 G CA -0.290 44.762 45.100 -0.080 0.000 0.807 274 G HN 1.863 nan 8.290 nan 0.000 0.482 275 L N -0.576 120.604 121.223 -0.071 0.000 2.556 275 L HA 0.716 5.057 4.340 0.001 0.000 0.257 275 L C -1.331 175.500 176.870 -0.065 0.000 0.955 275 L CA -0.596 54.210 54.840 -0.057 0.000 0.850 275 L CB 2.251 44.273 42.059 -0.062 0.000 1.398 275 L HN 0.514 nan 8.230 nan 0.000 0.412 276 V N 3.225 123.123 119.914 -0.026 0.000 2.448 276 V HA 0.952 5.072 4.120 0.001 0.000 0.295 276 V C -0.158 175.963 176.094 0.045 0.000 1.025 276 V CA -0.106 62.198 62.300 0.007 0.000 0.859 276 V CB 1.366 33.207 31.823 0.030 0.000 0.988 276 V HN 0.959 nan 8.190 nan 0.000 0.431 277 A N 5.964 128.814 122.820 0.051 0.000 2.374 277 A HA 0.920 5.241 4.320 0.001 0.000 0.305 277 A C -1.072 176.636 177.584 0.206 0.000 1.053 277 A CA -0.480 51.629 52.037 0.120 0.000 0.726 277 A CB 1.126 20.162 19.000 0.060 0.000 1.229 277 A HN 0.743 nan 8.150 nan 0.000 0.431 278 I N 2.213 122.888 120.570 0.175 0.000 2.406 278 I HA 0.382 4.553 4.170 0.001 0.000 0.290 278 I C 1.399 177.452 176.117 -0.108 0.000 0.999 278 I CA -0.555 60.789 61.300 0.074 0.000 1.124 278 I CB 2.005 40.107 38.000 0.170 0.000 1.289 278 I HN 1.002 nan 8.210 nan 0.000 0.441 279 R N 3.377 123.516 120.500 -0.601 0.000 2.075 279 R HA -0.168 4.173 4.340 0.001 0.000 0.230 279 R C 0.448 176.635 176.300 -0.188 0.000 1.140 279 R CA 2.686 58.336 56.100 -0.750 0.000 0.928 279 R CB 0.172 29.898 30.300 -0.957 0.000 0.834 279 R HN 0.890 nan 8.270 nan 0.000 0.429 280 D N -3.077 117.306 120.400 -0.028 0.000 2.475 280 D HA -0.023 4.617 4.640 0.001 0.000 0.306 280 D C -0.757 175.656 176.300 0.190 0.000 1.304 280 D CA -0.420 53.661 54.000 0.135 0.000 0.862 280 D CB -0.866 39.956 40.800 0.036 0.000 1.306 280 D HN -0.006 nan 8.370 nan 0.000 0.494 281 N N 1.923 120.689 118.700 0.111 0.000 2.482 281 N HA 0.024 4.765 4.740 0.001 0.000 0.242 281 N C 0.736 176.189 175.510 -0.095 0.000 1.100 281 N CA 0.213 53.288 53.050 0.042 0.000 0.946 281 N CB 0.987 39.510 38.487 0.061 0.000 1.227 281 N HN 0.332 nan 8.380 nan 0.000 0.508 282 E N 2.370 122.498 120.200 -0.119 0.000 2.153 282 E HA -0.207 4.144 4.350 0.001 0.000 0.194 282 E C 1.142 177.674 176.600 -0.114 0.000 0.988 282 E CA 0.967 57.206 56.400 -0.269 0.000 0.811 282 E CB 0.235 29.879 29.700 -0.094 0.000 0.746 282 E HN 0.713 nan 8.360 nan 0.000 0.466 283 E N 0.134 120.299 120.200 -0.058 0.000 2.077 283 E HA -0.187 4.164 4.350 0.001 0.000 0.193 283 E C 2.017 178.546 176.600 -0.118 0.000 0.989 283 E CA 1.065 57.444 56.400 -0.036 0.000 0.800 283 E CB 0.050 29.790 29.700 0.066 0.000 0.746 283 E HN 0.264 nan 8.360 nan 0.000 0.452 284 I N 0.879 121.314 120.570 -0.225 0.000 2.226 284 I HA -0.222 3.949 4.170 0.001 0.000 0.245 284 I C 2.317 178.349 176.117 -0.142 0.000 1.100 284 I CA 0.993 62.114 61.300 -0.298 0.000 1.374 284 I CB -1.197 36.554 38.000 -0.415 0.000 1.057 284 I HN 0.235 nan 8.210 nan 0.000 0.413 285 F N 2.333 122.112 119.950 -0.284 0.000 2.095 285 F HA -0.255 4.272 4.527 0.001 0.000 0.298 285 F C 2.590 178.263 175.800 -0.212 0.000 1.104 285 F CA 2.142 59.975 58.000 -0.279 0.000 1.232 285 F CB -0.817 37.844 39.000 -0.565 0.000 0.987 285 F HN -0.003 nan 8.300 nan 0.000 0.475 286 T N 1.642 115.995 114.554 -0.334 0.000 2.720 286 T HA -0.190 4.161 4.350 0.001 0.000 0.268 286 T C 2.184 176.715 174.700 -0.282 0.000 1.037 286 T CA 1.899 63.780 62.100 -0.365 0.000 1.144 286 T CB -0.572 68.200 68.868 -0.160 0.000 0.864 286 T HN 0.265 nan 8.240 nan 0.000 0.444 287 L N 0.553 121.664 121.223 -0.187 0.000 2.093 287 L HA -0.007 4.334 4.340 0.001 0.000 0.208 287 L C 2.994 179.770 176.870 -0.156 0.000 1.085 287 L CA 1.016 55.775 54.840 -0.134 0.000 0.755 287 L CB -0.585 41.426 42.059 -0.080 0.000 0.904 287 L HN 0.237 nan 8.230 nan 0.000 0.435 288 A N -0.112 122.596 122.820 -0.186 0.000 1.930 288 A HA -0.166 4.155 4.320 0.001 0.000 0.217 288 A C 2.388 179.842 177.584 -0.217 0.000 1.175 288 A CA 1.120 53.063 52.037 -0.156 0.000 0.627 288 A CB -0.400 18.538 19.000 -0.105 0.000 0.815 288 A HN 0.272 nan 8.150 nan 0.000 0.443 289 R N -0.505 119.780 120.500 -0.359 0.000 2.096 289 R HA -0.166 4.174 4.340 0.001 0.000 0.235 289 R C 2.421 178.564 176.300 -0.262 0.000 1.127 289 R CA 1.760 57.626 56.100 -0.390 0.000 0.968 289 R CB -0.294 29.651 30.300 -0.592 0.000 0.861 289 R HN 0.701 nan 8.270 nan 0.000 0.440 290 Q N -0.382 119.295 119.800 -0.206 0.000 2.124 290 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 290 Q C 2.120 178.060 176.000 -0.100 0.000 0.977 290 Q CA 1.273 56.999 55.803 -0.129 0.000 0.850 290 Q CB -0.108 28.572 28.738 -0.097 0.000 0.901 290 Q HN 0.234 nan 8.270 nan 0.000 0.429 291 R N 0.051 120.490 120.500 -0.101 0.000 2.115 291 R HA -0.086 4.255 4.340 0.001 0.000 0.226 291 R C 2.397 178.646 176.300 -0.085 0.000 1.100 291 R CA 0.874 56.931 56.100 -0.072 0.000 0.980 291 R CB -0.424 29.841 30.300 -0.058 0.000 0.875 291 R HN 0.330 nan 8.270 nan 0.000 0.445 292 C N -0.029 119.195 119.300 -0.126 0.000 2.413 292 C HA -0.095 4.366 4.460 0.001 0.000 0.276 292 C C 2.472 177.383 174.990 -0.132 0.000 1.236 292 C CA 1.048 59.980 59.018 -0.144 0.000 1.735 292 C CB -0.856 26.756 27.740 -0.212 0.000 2.031 292 C HN 0.404 nan 8.230 nan 0.000 0.474 293 V N 2.861 122.701 119.914 -0.125 0.000 2.231 293 V HA -0.176 3.945 4.120 0.001 0.000 0.248 293 V C 0.231 176.314 176.094 -0.018 0.000 1.054 293 V CA 2.888 65.149 62.300 -0.064 0.000 1.015 293 V CB -2.029 29.784 31.823 -0.017 0.000 0.638 293 V HN 0.538 nan 8.190 nan 0.000 0.444 294 P HA -0.069 nan 4.420 nan 0.000 0.220 294 P C 1.746 179.046 177.300 -0.000 0.000 1.152 294 P CA 1.407 64.509 63.100 0.004 0.000 0.812 294 P CB -0.047 31.654 31.700 0.001 0.000 0.792 295 M N -0.864 118.727 119.600 -0.015 0.000 2.325 295 M HA 0.034 4.515 4.480 0.001 0.000 0.265 295 M C 1.754 178.050 176.300 -0.007 0.000 1.094 295 M CA 1.441 56.737 55.300 -0.006 0.000 1.161 295 M CB -0.866 31.728 32.600 -0.009 0.000 1.358 295 M HN -0.064 nan 8.290 nan 0.000 0.446 296 E N -0.552 119.631 120.200 -0.028 0.000 2.279 296 E HA 0.393 4.744 4.350 0.001 0.000 0.199 296 E C 1.011 177.575 176.600 -0.061 0.000 0.893 296 E CA 0.720 57.105 56.400 -0.025 0.000 0.978 296 E CB 0.888 30.566 29.700 -0.037 0.000 0.964 296 E HN 0.395 nan 8.360 nan 0.000 0.486 297 G N 0.630 109.335 108.800 -0.157 0.000 2.343 297 G HA2 0.112 4.073 3.960 0.001 0.000 0.289 297 G HA3 0.112 4.073 3.960 0.001 0.000 0.289 297 G C -1.522 173.112 174.900 -0.442 0.000 1.295 297 G CA -0.684 44.260 45.100 -0.259 0.000 0.869 297 G HN 0.029 nan 8.290 nan 0.000 0.522 298 F N 0.839 120.334 119.950 -0.760 0.000 2.539 298 F HA 0.356 4.884 4.527 0.001 0.000 0.340 298 F C 1.994 177.402 175.800 -0.653 0.000 1.185 298 F CA 0.562 58.255 58.000 -0.513 0.000 1.333 298 F CB 1.371 40.223 39.000 -0.247 0.000 1.152 298 F HN 0.745 nan 8.300 nan 0.000 0.602 299 V N 0.698 119.676 119.914 -1.559 0.000 3.241 299 V HA -0.088 4.033 4.120 0.001 0.000 0.269 299 V C 1.234 176.802 176.094 -0.877 0.000 1.151 299 V CA 1.838 63.524 62.300 -1.024 0.000 1.158 299 V CB -1.803 29.494 31.823 -0.877 0.000 0.764 299 V HN 0.929 nan 8.190 nan 0.000 0.508 300 T N -2.849 111.156 114.554 -0.914 0.000 3.145 300 T HA 0.250 4.601 4.350 0.001 0.000 0.255 300 T C 0.950 175.516 174.700 -0.224 0.000 1.039 300 T CA 0.595 62.209 62.100 -0.811 0.000 0.928 300 T CB -0.325 68.083 68.868 -0.767 0.000 1.029 300 T HN 0.827 nan 8.240 nan 0.000 0.554 301 Y N -1.591 118.579 120.300 -0.217 0.000 2.450 301 Y HA 0.545 5.096 4.550 0.001 0.000 0.279 301 Y C 1.315 177.170 175.900 -0.075 0.000 1.106 301 Y CA -0.577 57.458 58.100 -0.109 0.000 1.143 301 Y CB -0.217 38.162 38.460 -0.135 0.000 1.328 301 Y HN 0.116 nan 8.280 nan 0.000 0.553 302 G N 1.520 109.975 108.800 -0.575 0.000 2.395 302 G HA2 0.083 4.044 3.960 0.001 0.000 0.300 302 G HA3 0.083 4.044 3.960 0.001 0.000 0.300 302 G C 1.243 176.091 174.900 -0.086 0.000 0.998 302 G CA 1.005 45.906 45.100 -0.331 0.000 1.046 302 G HN 1.844 nan 8.290 nan 0.000 0.513 303 G N -2.171 106.650 108.800 0.035 0.000 2.148 303 G HA2 -0.205 3.756 3.960 0.001 0.000 0.254 303 G HA3 -0.205 3.756 3.960 0.001 0.000 0.254 303 G C 0.299 175.345 174.900 0.244 0.000 0.981 303 G CA 0.640 45.869 45.100 0.214 0.000 0.670 303 G HN 1.338 nan 8.290 nan 0.000 0.528 304 L N 0.076 121.474 121.223 0.292 0.000 2.342 304 L HA 0.803 5.144 4.340 0.001 0.000 0.271 304 L C 0.974 177.906 176.870 0.103 0.000 1.008 304 L CA -0.792 54.147 54.840 0.164 0.000 0.818 304 L CB 1.872 44.003 42.059 0.119 0.000 1.296 304 L HN 0.270 nan 8.230 nan 0.000 0.427 305 A N 1.136 123.968 122.820 0.020 0.000 2.425 305 A HA 0.366 4.687 4.320 0.001 0.000 0.242 305 A C 1.246 178.822 177.584 -0.014 0.000 1.077 305 A CA 0.409 52.425 52.037 -0.034 0.000 0.781 305 A CB 0.410 19.389 19.000 -0.034 0.000 1.020 305 A HN 0.979 nan 8.150 nan 0.000 0.494 306 G N 0.749 109.534 108.800 -0.025 0.000 2.432 306 G HA2 -0.242 3.719 3.960 0.001 0.000 0.219 306 G HA3 -0.242 3.719 3.960 0.001 0.000 0.219 306 G C 1.478 176.377 174.900 -0.002 0.000 1.135 306 G CA 1.017 46.121 45.100 0.008 0.000 0.767 306 G HN 0.952 nan 8.290 nan 0.000 0.550 307 R N 0.295 120.782 120.500 -0.022 0.000 2.120 307 R HA -0.001 4.340 4.340 0.001 0.000 0.234 307 R C 1.544 177.804 176.300 -0.068 0.000 1.123 307 R CA 1.668 57.741 56.100 -0.045 0.000 0.975 307 R CB -0.462 29.803 30.300 -0.060 0.000 0.866 307 R HN 0.161 nan 8.270 nan 0.000 0.446 308 D N 0.815 121.181 120.400 -0.056 0.000 2.194 308 D HA -0.035 4.606 4.640 0.001 0.000 0.204 308 D C 2.028 178.307 176.300 -0.035 0.000 0.964 308 D CA 1.118 55.081 54.000 -0.062 0.000 0.846 308 D CB -0.045 40.731 40.800 -0.041 0.000 0.962 308 D HN 0.339 nan 8.370 nan 0.000 0.490 309 M N 0.714 120.312 119.600 -0.003 0.000 2.175 309 M HA -0.092 4.389 4.480 0.001 0.000 0.264 309 M C 2.370 178.665 176.300 -0.007 0.000 1.063 309 M CA 0.983 56.289 55.300 0.010 0.000 1.119 309 M CB -0.108 32.520 32.600 0.046 0.000 1.377 309 M HN -0.050 nan 8.290 nan 0.000 0.415 310 A N 0.453 123.265 122.820 -0.012 0.000 1.898 310 A HA -0.020 4.301 4.320 0.001 0.000 0.216 310 A C 2.358 179.920 177.584 -0.037 0.000 1.181 310 A CA 1.807 53.836 52.037 -0.015 0.000 0.620 310 A CB -0.880 18.113 19.000 -0.011 0.000 0.819 310 A HN 0.481 nan 8.150 nan 0.000 0.442 311 A N -0.757 122.021 122.820 -0.070 0.000 1.972 311 A HA -0.111 4.210 4.320 0.001 0.000 0.219 311 A C 2.234 179.774 177.584 -0.073 0.000 1.169 311 A CA 1.798 53.774 52.037 -0.100 0.000 0.635 311 A CB -0.512 18.382 19.000 -0.176 0.000 0.810 311 A HN 0.627 nan 8.150 nan 0.000 0.446 312 M N -0.469 119.099 119.600 -0.053 0.000 2.132 312 M HA -0.097 4.384 4.480 0.001 0.000 0.263 312 M C 1.839 178.124 176.300 -0.025 0.000 1.065 312 M CA 1.637 56.917 55.300 -0.033 0.000 1.122 312 M CB -0.152 32.437 32.600 -0.019 0.000 1.365 312 M HN 0.199 nan 8.290 nan 0.000 0.411 313 V N 0.692 120.590 119.914 -0.027 0.000 2.343 313 V HA -0.278 3.842 4.120 0.001 0.000 0.247 313 V C 2.348 178.422 176.094 -0.033 0.000 1.051 313 V CA 2.215 64.497 62.300 -0.030 0.000 1.036 313 V CB -0.852 30.955 31.823 -0.026 0.000 0.654 313 V HN 0.583 nan 8.190 nan 0.000 0.451 314 Q N 0.804 120.584 119.800 -0.033 0.000 2.123 314 Q HA -0.022 4.319 4.340 0.001 0.000 0.199 314 Q C 2.134 178.102 176.000 -0.053 0.000 0.966 314 Q CA 1.994 57.775 55.803 -0.037 0.000 0.845 314 Q CB -0.781 27.947 28.738 -0.017 0.000 0.907 314 Q HN 0.517 nan 8.270 nan 0.000 0.439 315 G N 0.554 109.321 108.800 -0.055 0.000 2.422 315 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 315 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 315 G C 1.340 176.217 174.900 -0.039 0.000 1.146 315 G CA 0.802 45.863 45.100 -0.066 0.000 0.769 315 G HN 0.379 nan 8.290 nan 0.000 0.547 316 L N -0.028 121.194 121.223 -0.001 0.000 2.083 316 L HA -0.067 4.273 4.340 0.001 0.000 0.209 316 L C 2.800 179.673 176.870 0.004 0.000 1.083 316 L CA 1.497 56.366 54.840 0.050 0.000 0.752 316 L CB -0.210 41.876 42.059 0.045 0.000 0.899 316 L HN 0.252 nan 8.230 nan 0.000 0.433 317 E N 0.576 120.754 120.200 -0.037 0.000 2.046 317 E HA -0.206 4.145 4.350 0.001 0.000 0.190 317 E C 1.986 178.550 176.600 -0.060 0.000 0.982 317 E CA 1.391 57.761 56.400 -0.052 0.000 0.800 317 E CB 0.009 29.671 29.700 -0.063 0.000 0.756 317 E HN 0.386 nan 8.360 nan 0.000 0.449 318 E N -0.624 119.522 120.200 -0.090 0.000 2.150 318 E HA -0.095 4.256 4.350 0.001 0.000 0.193 318 E C 1.950 178.454 176.600 -0.161 0.000 0.985 318 E CA 0.800 57.119 56.400 -0.135 0.000 0.814 318 E CB -0.227 29.357 29.700 -0.193 0.000 0.752 318 E HN 0.429 nan 8.360 nan 0.000 0.466 319 G N 1.185 109.906 108.800 -0.131 0.000 2.471 319 G HA2 -0.236 3.725 3.960 0.001 0.000 0.219 319 G HA3 -0.236 3.725 3.960 0.001 0.000 0.219 319 G C 1.697 176.601 174.900 0.006 0.000 1.125 319 G CA 1.308 46.358 45.100 -0.083 0.000 0.775 319 G HN 0.359 nan 8.290 nan 0.000 0.548 320 T N -1.528 113.014 114.554 -0.020 0.000 3.129 320 T HA 0.205 4.556 4.350 0.001 0.000 0.251 320 T C 0.628 175.368 174.700 0.066 0.000 1.117 320 T CA -0.120 61.976 62.100 -0.007 0.000 1.034 320 T CB 0.086 68.945 68.868 -0.016 0.000 0.968 320 T HN 0.336 nan 8.240 nan 0.000 0.526 321 E N 1.503 121.773 120.200 0.117 0.000 2.290 321 E HA 0.164 4.515 4.350 0.001 0.000 0.277 321 E C 0.915 177.621 176.600 0.177 0.000 1.035 321 E CA -0.250 56.227 56.400 0.128 0.000 0.873 321 E CB 1.210 30.981 29.700 0.119 0.000 1.029 321 E HN 0.452 nan 8.360 nan 0.000 0.419 322 E N 2.923 123.205 120.200 0.136 0.000 2.110 322 E HA -0.250 4.101 4.350 0.001 0.000 0.193 322 E C 0.867 177.562 176.600 0.158 0.000 0.988 322 E CA 1.408 57.903 56.400 0.157 0.000 0.804 322 E CB 0.308 30.085 29.700 0.128 0.000 0.745 322 E HN 0.469 nan 8.360 nan 0.000 0.458 323 E N -0.127 120.159 120.200 0.144 0.000 2.077 323 E HA -0.228 4.123 4.350 0.001 0.000 0.193 323 E C 1.781 178.496 176.600 0.192 0.000 0.989 323 E CA 1.460 57.952 56.400 0.153 0.000 0.800 323 E CB -0.653 29.116 29.700 0.114 0.000 0.746 323 E HN 0.458 nan 8.360 nan 0.000 0.452 324 Y N 1.266 121.639 120.300 0.122 0.000 2.163 324 Y HA -0.115 4.436 4.550 0.001 0.000 0.288 324 Y C 1.838 177.808 175.900 0.117 0.000 1.136 324 Y CA 1.360 59.559 58.100 0.164 0.000 1.147 324 Y CB -0.377 38.155 38.460 0.120 0.000 0.987 324 Y HN -0.027 nan 8.280 nan 0.000 0.509 325 L N -0.251 120.688 121.223 -0.474 0.000 2.083 325 L HA -0.241 4.099 4.340 0.001 0.000 0.209 325 L C 2.579 178.975 176.870 -0.789 0.000 1.083 325 L CA 1.855 56.267 54.840 -0.712 0.000 0.752 325 L CB -0.804 41.044 42.059 -0.351 0.000 0.899 325 L HN 0.354 nan 8.230 nan 0.000 0.433 326 H N -0.955 117.796 119.070 -0.531 0.000 2.319 326 H HA -0.291 4.266 4.556 0.001 0.000 0.299 326 H C 2.104 177.258 175.328 -0.291 0.000 1.092 326 H CA 2.223 58.030 56.048 -0.403 0.000 1.302 326 H CB -0.239 29.523 29.762 -0.001 0.000 1.373 326 H HN 0.378 nan 8.280 nan 0.000 0.497 327 Y N 0.930 121.046 120.300 -0.306 0.000 2.200 327 Y HA -0.130 4.421 4.550 0.001 0.000 0.290 327 Y C 2.731 178.447 175.900 -0.307 0.000 1.137 327 Y CA 1.787 59.720 58.100 -0.279 0.000 1.163 327 Y CB -0.304 38.087 38.460 -0.115 0.000 0.988 327 Y HN 0.051 nan 8.280 nan 0.000 0.518 328 R N 1.153 121.304 120.500 -0.581 0.000 2.070 328 R HA -0.152 4.189 4.340 0.001 0.000 0.233 328 R C 2.207 178.206 176.300 -0.502 0.000 1.137 328 R CA 2.295 58.041 56.100 -0.590 0.000 0.945 328 R CB -0.935 28.990 30.300 -0.626 0.000 0.845 328 R HN 0.582 nan 8.270 nan 0.000 0.430 329 I N -0.045 120.195 120.570 -0.550 0.000 2.353 329 I HA -0.121 4.050 4.170 0.001 0.000 0.248 329 I C 2.349 178.272 176.117 -0.322 0.000 1.119 329 I CA 1.212 62.258 61.300 -0.423 0.000 1.417 329 I CB -0.520 37.073 38.000 -0.679 0.000 1.078 329 I HN 0.321 nan 8.210 nan 0.000 0.421 330 G N -0.069 108.469 108.800 -0.437 0.000 2.443 330 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 330 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 330 G C 1.533 176.300 174.900 -0.221 0.000 1.131 330 G CA 0.478 45.391 45.100 -0.311 0.000 0.775 330 G HN 0.413 nan 8.290 nan 0.000 0.547 331 Q N 0.019 119.614 119.800 -0.342 0.000 2.046 331 Q HA -0.076 4.265 4.340 0.001 0.000 0.200 331 Q C 2.606 178.581 176.000 -0.042 0.000 0.975 331 Q CA 1.539 57.208 55.803 -0.224 0.000 0.836 331 Q CB -0.180 28.313 28.738 -0.409 0.000 0.896 331 Q HN 0.275 nan 8.270 nan 0.000 0.428 332 V N 1.519 121.385 119.914 -0.079 0.000 2.332 332 V HA -0.295 3.826 4.120 0.001 0.000 0.248 332 V C 2.433 178.538 176.094 0.018 0.000 1.055 332 V CA 2.271 64.559 62.300 -0.021 0.000 1.038 332 V CB -0.681 31.127 31.823 -0.024 0.000 0.651 332 V HN 0.418 nan 8.190 nan 0.000 0.450 333 K N -0.770 119.644 120.400 0.023 0.000 2.063 333 K HA -0.263 4.058 4.320 0.001 0.000 0.208 333 K C 2.237 178.888 176.600 0.086 0.000 1.048 333 K CA 1.986 58.312 56.287 0.065 0.000 0.928 333 K CB -0.407 32.133 32.500 0.067 0.000 0.713 333 K HN 0.534 nan 8.250 nan 0.000 0.442 334 Y N 1.230 121.513 120.300 -0.028 0.000 2.128 334 Y HA -0.261 4.290 4.550 0.001 0.000 0.284 334 Y C 1.904 177.807 175.900 0.005 0.000 1.154 334 Y CA 1.715 59.807 58.100 -0.013 0.000 1.149 334 Y CB -0.430 38.009 38.460 -0.034 0.000 0.976 334 Y HN 0.157 nan 8.280 nan 0.000 0.505 335 L N 0.545 121.732 121.223 -0.060 0.000 2.017 335 L HA -0.009 4.332 4.340 0.001 0.000 0.208 335 L C 2.439 179.238 176.870 -0.117 0.000 1.073 335 L CA 2.375 57.139 54.840 -0.127 0.000 0.745 335 L CB -1.440 40.609 42.059 -0.016 0.000 0.894 335 L HN 0.311 nan 8.230 nan 0.000 0.432 336 G N -1.004 107.772 108.800 -0.040 0.000 2.459 336 G HA2 -0.298 3.663 3.960 0.001 0.000 0.217 336 G HA3 -0.298 3.663 3.960 0.001 0.000 0.217 336 G C 1.275 176.172 174.900 -0.006 0.000 1.183 336 G CA 0.931 46.039 45.100 0.012 0.000 0.776 336 G HN 0.448 nan 8.290 nan 0.000 0.552 337 D N 0.189 120.575 120.400 -0.024 0.000 2.117 337 D HA -0.044 4.597 4.640 0.001 0.000 0.197 337 D C 2.691 178.918 176.300 -0.122 0.000 0.987 337 D CA 0.442 54.417 54.000 -0.042 0.000 0.829 337 D CB -0.187 40.610 40.800 -0.005 0.000 0.961 337 D HN 0.143 nan 8.370 nan 0.000 0.460 338 R N 0.207 120.560 120.500 -0.245 0.000 2.105 338 R HA -0.062 4.279 4.340 0.001 0.000 0.239 338 R C 2.484 178.710 176.300 -0.123 0.000 1.135 338 R CA 0.527 56.485 56.100 -0.237 0.000 0.967 338 R CB -0.587 29.498 30.300 -0.358 0.000 0.861 338 R HN 0.312 nan 8.270 nan 0.000 0.442 339 L N -0.304 120.863 121.223 -0.094 0.000 2.072 339 L HA -0.094 4.247 4.340 0.001 0.000 0.205 339 L C 2.818 179.668 176.870 -0.033 0.000 1.079 339 L CA 1.064 55.879 54.840 -0.042 0.000 0.752 339 L CB -0.401 41.646 42.059 -0.020 0.000 0.906 339 L HN 0.136 nan 8.230 nan 0.000 0.436 340 R N 0.593 121.066 120.500 -0.045 0.000 2.073 340 R HA -0.184 4.156 4.340 0.001 0.000 0.234 340 R C 2.076 178.335 176.300 -0.068 0.000 1.134 340 R CA 1.575 57.635 56.100 -0.067 0.000 0.952 340 R CB -0.046 30.187 30.300 -0.111 0.000 0.850 340 R HN 0.350 nan 8.270 nan 0.000 0.433 341 E N -0.652 119.509 120.200 -0.064 0.000 2.265 341 E HA -0.144 4.206 4.350 0.001 0.000 0.196 341 E C 1.099 177.677 176.600 -0.037 0.000 0.996 341 E CA 0.951 57.320 56.400 -0.052 0.000 0.832 341 E CB 0.099 29.770 29.700 -0.048 0.000 0.756 341 E HN 0.414 nan 8.360 nan 0.000 0.491 342 A N -0.112 122.689 122.820 -0.031 0.000 2.379 342 A HA 0.396 4.717 4.320 0.001 0.000 0.236 342 A C 1.469 179.053 177.584 -0.001 0.000 1.272 342 A CA 0.488 52.517 52.037 -0.014 0.000 0.886 342 A CB -0.026 18.968 19.000 -0.011 0.000 0.962 342 A HN 0.262 nan 8.150 nan 0.000 0.504 343 G N -0.490 108.304 108.800 -0.011 0.000 2.143 343 G HA2 -0.185 3.775 3.960 0.001 0.000 0.249 343 G HA3 -0.185 3.775 3.960 0.001 0.000 0.249 343 G C -0.018 174.887 174.900 0.009 0.000 0.981 343 G CA 0.203 45.301 45.100 -0.003 0.000 0.665 343 G HN 0.345 nan 8.290 nan 0.000 0.528 344 I N 2.371 122.949 120.570 0.012 0.000 2.325 344 I HA 0.280 4.450 4.170 0.001 0.000 0.291 344 I C -1.684 174.440 176.117 0.011 0.000 1.019 344 I CA -2.598 58.715 61.300 0.021 0.000 1.302 344 I CB 0.874 38.900 38.000 0.044 0.000 1.401 344 I HN -0.039 nan 8.210 nan 0.000 0.485 345 P HA 0.334 nan 4.420 nan 0.000 0.276 345 P C -0.689 176.662 177.300 0.085 0.000 1.243 345 P CA -0.041 63.081 63.100 0.036 0.000 0.768 345 P CB 1.004 32.722 31.700 0.031 0.000 0.856 346 I N -0.634 119.997 120.570 0.101 0.000 3.145 346 I HA 0.567 4.738 4.170 0.001 0.000 0.313 346 I C -0.362 175.852 176.117 0.163 0.000 1.122 346 I CA -1.870 59.512 61.300 0.136 0.000 0.987 346 I CB 2.008 40.072 38.000 0.107 0.000 1.236 346 I HN 0.090 nan 8.210 nan 0.000 0.453 347 Q N 2.372 122.236 119.800 0.107 0.000 2.311 347 Q HA 0.258 4.599 4.340 0.001 0.000 0.272 347 Q C -1.930 174.127 176.000 0.095 0.000 1.012 347 Q CA 0.513 56.339 55.803 0.039 0.000 0.891 347 Q CB 0.579 29.191 28.738 -0.210 0.000 1.201 347 Q HN 0.647 nan 8.270 nan 0.000 0.391 348 Y N 6.181 126.452 120.300 -0.048 0.000 2.442 348 Y HA 0.590 5.140 4.550 0.001 0.000 0.344 348 Y C -2.669 173.168 175.900 -0.105 0.000 0.976 348 Y CA -2.513 55.568 58.100 -0.033 0.000 1.040 348 Y CB 1.999 40.475 38.460 0.028 0.000 1.228 348 Y HN 0.665 nan 8.280 nan 0.000 0.451 349 P HA 0.130 nan 4.420 nan 0.000 0.274 349 P C -0.718 176.357 177.300 -0.375 0.000 1.256 349 P CA -0.208 62.352 63.100 -0.900 0.000 0.795 349 P CB 0.779 32.076 31.700 -0.672 0.000 1.038 350 T N -1.810 112.636 114.554 -0.181 0.000 2.919 350 T HA 0.414 4.764 4.350 0.001 0.000 0.302 350 T C 1.038 175.709 174.700 -0.048 0.000 1.031 350 T CA -0.431 61.638 62.100 -0.051 0.000 1.127 350 T CB 0.135 69.026 68.868 0.038 0.000 0.952 350 T HN 0.529 nan 8.240 nan 0.000 0.540 351 G N 0.715 109.496 108.800 -0.031 0.000 2.489 351 G HA2 0.467 4.428 3.960 0.001 0.000 0.271 351 G HA3 0.467 4.428 3.960 0.001 0.000 0.271 351 G C 1.126 176.214 174.900 0.313 0.000 1.427 351 G CA -0.526 44.604 45.100 0.051 0.000 1.057 351 G HN 0.962 nan 8.290 nan 0.000 0.532 352 G N -1.367 107.719 108.800 0.477 0.000 2.430 352 G HA2 -0.002 3.958 3.960 0.001 0.000 0.216 352 G HA3 -0.002 3.958 3.960 0.001 0.000 0.216 352 G C 1.122 176.165 174.900 0.239 0.000 1.146 352 G CA 1.459 46.790 45.100 0.385 0.000 0.793 352 G HN 0.810 nan 8.290 nan 0.000 0.537 353 H N -1.748 117.384 119.070 0.105 0.000 3.398 353 H HA 0.623 5.180 4.556 0.001 0.000 0.260 353 H C 0.179 175.543 175.328 0.059 0.000 1.189 353 H CA 0.410 56.497 56.048 0.065 0.000 1.145 353 H CB 0.044 29.848 29.762 0.071 0.000 1.599 353 H HN 0.333 nan 8.280 nan 0.000 0.615 354 A N 0.619 123.209 122.820 -0.383 0.000 2.608 354 A HA 0.551 4.871 4.320 0.001 0.000 0.292 354 A C -1.701 175.787 177.584 -0.160 0.000 1.066 354 A CA -0.456 51.374 52.037 -0.346 0.000 0.676 354 A CB 1.791 20.422 19.000 -0.616 0.000 1.277 354 A HN 0.046 nan 8.150 nan 0.000 0.413 355 V N 1.032 120.838 119.914 -0.181 0.000 2.495 355 V HA 0.595 4.715 4.120 0.001 0.000 0.298 355 V C -1.335 174.641 176.094 -0.197 0.000 1.031 355 V CA -0.241 62.018 62.300 -0.068 0.000 0.871 355 V CB 1.189 32.983 31.823 -0.050 0.000 0.988 355 V HN 0.652 nan 8.190 nan 0.000 0.432 356 F N 3.737 123.546 119.950 -0.236 0.000 2.411 356 F HA 0.566 5.094 4.527 0.001 0.000 0.352 356 F C 0.123 175.820 175.800 -0.173 0.000 1.123 356 F CA -0.744 57.047 58.000 -0.349 0.000 1.044 356 F CB 1.837 40.321 39.000 -0.860 0.000 1.135 356 F HN 0.150 nan 8.300 nan 0.000 0.461 357 V N 3.117 123.105 119.914 0.124 0.000 2.370 357 V HA 0.158 4.279 4.120 0.001 0.000 0.283 357 V C -0.174 176.139 176.094 0.365 0.000 1.023 357 V CA -0.893 61.520 62.300 0.188 0.000 0.857 357 V CB 1.441 33.322 31.823 0.095 0.000 0.985 357 V HN 0.569 nan 8.190 nan 0.000 0.443 358 D N 3.721 124.329 120.400 0.346 0.000 2.383 358 D HA 0.059 4.700 4.640 0.001 0.000 0.245 358 D C 0.893 177.221 176.300 0.047 0.000 1.263 358 D CA -0.029 54.111 54.000 0.232 0.000 0.936 358 D CB 1.007 41.909 40.800 0.171 0.000 1.053 358 D HN 0.631 nan 8.370 nan 0.000 0.507 359 C N 3.966 123.278 119.300 0.019 0.000 2.500 359 C HA 0.018 4.479 4.460 0.001 0.000 0.273 359 C C 2.395 177.326 174.990 -0.098 0.000 1.428 359 C CA -0.125 58.856 59.018 -0.061 0.000 1.766 359 C CB -0.497 27.240 27.740 -0.005 0.000 1.817 359 C HN 0.663 nan 8.230 nan 0.000 0.543 360 K N 1.431 121.778 120.400 -0.088 0.000 2.032 360 K HA -0.149 4.171 4.320 0.001 0.000 0.209 360 K C 1.987 178.535 176.600 -0.087 0.000 1.048 360 K CA 1.330 57.565 56.287 -0.087 0.000 0.927 360 K CB -0.029 32.414 32.500 -0.094 0.000 0.712 360 K HN 0.511 nan 8.250 nan 0.000 0.441 361 K N 0.398 120.746 120.400 -0.086 0.000 2.362 361 K HA -0.071 4.250 4.320 0.001 0.000 0.200 361 K C 1.924 178.443 176.600 -0.136 0.000 1.046 361 K CA 0.740 56.977 56.287 -0.083 0.000 0.952 361 K CB 0.085 32.551 32.500 -0.056 0.000 0.753 361 K HN 0.204 nan 8.250 nan 0.000 0.466 362 L N 0.661 121.744 121.223 -0.233 0.000 2.249 362 L HA 0.004 4.345 4.340 0.001 0.000 0.207 362 L C 0.949 177.629 176.870 -0.317 0.000 1.090 362 L CA 0.377 54.943 54.840 -0.455 0.000 0.802 362 L CB 0.318 41.831 42.059 -0.910 0.000 0.947 362 L HN -0.059 nan 8.230 nan 0.000 0.453 363 V N -4.293 115.511 119.914 -0.183 0.000 2.383 363 V HA 0.322 4.443 4.120 0.001 0.000 0.261 363 V C -2.281 173.783 176.094 -0.050 0.000 0.987 363 V CA -1.267 60.990 62.300 -0.072 0.000 0.853 363 V CB 0.595 32.399 31.823 -0.031 0.000 1.095 363 V HN -0.078 nan 8.190 nan 0.000 0.461 364 P HA -0.133 nan 4.420 nan 0.000 0.219 364 P C 1.825 179.109 177.300 -0.026 0.000 1.150 364 P CA 1.290 64.370 63.100 -0.033 0.000 0.814 364 P CB 0.212 31.897 31.700 -0.026 0.000 0.787 365 Q N 0.262 120.052 119.800 -0.017 0.000 2.364 365 Q HA -0.089 4.251 4.340 0.001 0.000 0.207 365 Q C 0.448 176.431 176.000 -0.028 0.000 0.970 365 Q CA 1.045 56.838 55.803 -0.017 0.000 0.888 365 Q CB -0.819 27.916 28.738 -0.005 0.000 0.951 365 Q HN 0.299 nan 8.270 nan 0.000 0.469 366 I N 4.553 125.103 120.570 -0.033 0.000 2.312 366 I HA 0.275 4.445 4.170 0.001 0.000 0.290 366 I C -2.151 173.926 176.117 -0.066 0.000 1.008 366 I CA -2.493 58.777 61.300 -0.050 0.000 1.226 366 I CB 1.306 39.282 38.000 -0.040 0.000 1.371 366 I HN -0.052 nan 8.210 nan 0.000 0.468 367 P HA 0.064 nan 4.420 nan 0.000 0.271 367 P C 1.010 178.230 177.300 -0.133 0.000 1.218 367 P CA -0.085 62.960 63.100 -0.092 0.000 0.780 367 P CB 1.107 32.752 31.700 -0.093 0.000 0.901 368 G N 3.517 112.251 108.800 -0.110 0.000 2.649 368 G HA2 -0.337 3.624 3.960 0.001 0.000 0.220 368 G HA3 -0.337 3.624 3.960 0.001 0.000 0.220 368 G C 0.994 175.752 174.900 -0.238 0.000 1.189 368 G CA 1.355 46.383 45.100 -0.119 0.000 0.777 368 G HN 0.673 nan 8.290 nan 0.000 0.602 369 D N 0.190 120.411 120.400 -0.299 0.000 2.403 369 D HA -0.080 4.560 4.640 0.001 0.000 0.227 369 D C 1.820 177.535 176.300 -0.976 0.000 0.995 369 D CA 0.734 54.420 54.000 -0.524 0.000 0.928 369 D CB -0.354 40.295 40.800 -0.252 0.000 0.887 369 D HN 0.499 nan 8.370 nan 0.000 0.529 370 Q N -0.752 118.605 119.800 -0.739 0.000 2.219 370 Q HA 0.144 4.485 4.340 0.001 0.000 0.209 370 Q C -0.550 175.181 176.000 -0.448 0.000 0.854 370 Q CA -0.503 54.930 55.803 -0.616 0.000 0.960 370 Q CB 0.156 28.721 28.738 -0.289 0.000 1.116 370 Q HN 0.106 nan 8.270 nan 0.000 0.500 371 F N 0.440 120.329 119.950 -0.101 0.000 2.572 371 F HA -0.191 4.337 4.527 0.001 0.000 0.282 371 F C -1.696 174.077 175.800 -0.044 0.000 1.047 371 F CA 0.151 58.109 58.000 -0.070 0.000 1.022 371 F CB -1.095 37.811 39.000 -0.158 0.000 1.226 371 F HN 0.177 nan 8.300 nan 0.000 0.827 372 P HA -0.206 nan 4.420 nan 0.000 0.216 372 P C 1.563 178.911 177.300 0.079 0.000 1.153 372 P CA 2.291 65.418 63.100 0.045 0.000 0.848 372 P CB 0.099 31.797 31.700 -0.004 0.000 0.787 373 A N -0.032 122.855 122.820 0.111 0.000 1.933 373 A HA -0.220 4.101 4.320 0.001 0.000 0.218 373 A C 2.467 180.146 177.584 0.158 0.000 1.175 373 A CA 1.910 54.025 52.037 0.131 0.000 0.628 373 A CB -1.447 17.646 19.000 0.156 0.000 0.814 373 A HN 0.123 nan 8.150 nan 0.000 0.444 374 Q N -0.239 119.671 119.800 0.183 0.000 2.167 374 Q HA 0.032 4.373 4.340 0.001 0.000 0.202 374 Q C 1.988 178.060 176.000 0.120 0.000 0.970 374 Q CA 1.769 57.665 55.803 0.155 0.000 0.855 374 Q CB -0.561 28.222 28.738 0.075 0.000 0.911 374 Q HN 0.576 nan 8.270 nan 0.000 0.438 375 A N -0.933 121.952 122.820 0.108 0.000 1.929 375 A HA -0.070 4.250 4.320 0.001 0.000 0.216 375 A C 2.203 179.868 177.584 0.136 0.000 1.176 375 A CA 1.355 53.451 52.037 0.099 0.000 0.628 375 A CB -0.612 18.430 19.000 0.069 0.000 0.816 375 A HN 0.242 nan 8.150 nan 0.000 0.444 376 V N 0.314 120.315 119.914 0.146 0.000 2.295 376 V HA -0.271 3.850 4.120 0.001 0.000 0.246 376 V C 2.417 178.621 176.094 0.184 0.000 1.049 376 V CA 2.029 64.447 62.300 0.196 0.000 1.024 376 V CB -0.696 31.222 31.823 0.158 0.000 0.648 376 V HN 0.571 nan 8.190 nan 0.000 0.447 377 I N 0.547 121.213 120.570 0.160 0.000 2.163 377 I HA -0.265 3.906 4.170 0.001 0.000 0.243 377 I C 2.344 178.568 176.117 0.179 0.000 1.085 377 I CA 1.711 63.104 61.300 0.155 0.000 1.347 377 I CB -0.511 37.576 38.000 0.145 0.000 1.044 377 I HN 0.361 nan 8.210 nan 0.000 0.408 378 N N 0.935 119.743 118.700 0.178 0.000 2.166 378 N HA -0.122 4.619 4.740 0.001 0.000 0.186 378 N C 1.809 177.451 175.510 0.221 0.000 1.019 378 N CA 1.531 54.710 53.050 0.216 0.000 0.856 378 N CB -0.375 38.241 38.487 0.215 0.000 0.993 378 N HN 0.373 nan 8.380 nan 0.000 0.426 379 A N 0.610 123.532 122.820 0.170 0.000 1.873 379 A HA -0.039 4.281 4.320 0.001 0.000 0.215 379 A C 2.147 179.790 177.584 0.098 0.000 1.186 379 A CA 0.862 52.972 52.037 0.122 0.000 0.616 379 A CB -0.816 18.248 19.000 0.106 0.000 0.823 379 A HN 0.235 nan 8.150 nan 0.000 0.442 380 L N -1.266 120.032 121.223 0.125 0.000 2.013 380 L HA -0.219 4.122 4.340 0.001 0.000 0.212 380 L C 2.296 179.228 176.870 0.103 0.000 1.073 380 L CA 2.637 57.537 54.840 0.101 0.000 0.753 380 L CB -1.062 41.072 42.059 0.125 0.000 0.890 380 L HN 0.542 nan 8.230 nan 0.000 0.432 381 Y N -0.292 120.048 120.300 0.066 0.000 2.097 381 Y HA -0.264 4.286 4.550 0.001 0.000 0.282 381 Y C 2.317 178.253 175.900 0.060 0.000 1.152 381 Y CA 2.186 60.325 58.100 0.065 0.000 1.136 381 Y CB -0.488 38.005 38.460 0.054 0.000 0.975 381 Y HN 0.196 nan 8.280 nan 0.000 0.498 382 L N -0.064 121.121 121.223 -0.064 0.000 2.191 382 L HA -0.177 4.163 4.340 0.001 0.000 0.212 382 L C 2.222 179.003 176.870 -0.149 0.000 1.103 382 L CA 1.552 56.311 54.840 -0.135 0.000 0.769 382 L CB -0.384 41.700 42.059 0.041 0.000 0.908 382 L HN 0.209 nan 8.230 nan 0.000 0.438 383 E N -0.557 119.584 120.200 -0.099 0.000 2.250 383 E HA -0.081 4.270 4.350 0.001 0.000 0.192 383 E C 1.823 178.371 176.600 -0.087 0.000 0.986 383 E CA 1.043 57.391 56.400 -0.087 0.000 0.849 383 E CB 0.295 29.953 29.700 -0.071 0.000 0.797 383 E HN 0.420 nan 8.360 nan 0.000 0.482 384 S N -3.328 112.327 115.700 -0.074 0.000 2.733 384 S HA 0.320 4.790 4.470 0.001 0.000 0.270 384 S C 1.429 176.115 174.600 0.143 0.000 1.062 384 S CA 0.283 58.518 58.200 0.059 0.000 1.256 384 S CB 0.624 63.861 63.200 0.062 0.000 1.187 384 S HN 0.281 nan 8.310 nan 0.000 0.666 385 G N 1.206 109.936 108.800 -0.116 0.000 2.148 385 G HA2 -0.237 3.724 3.960 0.001 0.000 0.254 385 G HA3 -0.237 3.724 3.960 0.001 0.000 0.254 385 G C 0.026 175.076 174.900 0.249 0.000 0.981 385 G CA 0.179 45.235 45.100 -0.073 0.000 0.670 385 G HN 0.886 nan 8.290 nan 0.000 0.528 386 V N 0.638 120.707 119.914 0.259 0.000 2.546 386 V HA 0.560 4.681 4.120 0.001 0.000 0.284 386 V C 0.830 177.082 176.094 0.262 0.000 1.050 386 V CA -0.223 62.210 62.300 0.221 0.000 0.981 386 V CB 1.570 33.498 31.823 0.175 0.000 0.990 386 V HN 0.485 nan 8.190 nan 0.000 0.474 387 R N 3.700 124.288 120.500 0.147 0.000 2.310 387 R HA 0.725 5.065 4.340 0.001 0.000 0.324 387 R C -0.389 175.913 176.300 0.002 0.000 0.955 387 R CA -0.119 56.026 56.100 0.074 0.000 0.830 387 R CB 1.191 31.477 30.300 -0.023 0.000 1.154 387 R HN 0.855 nan 8.270 nan 0.000 0.458 388 A N 3.303 126.133 122.820 0.017 0.000 2.392 388 A HA 0.756 5.077 4.320 0.001 0.000 0.283 388 A C -1.322 176.261 177.584 -0.002 0.000 1.197 388 A CA -0.727 51.307 52.037 -0.006 0.000 0.895 388 A CB 1.957 20.965 19.000 0.014 0.000 1.400 388 A HN 0.506 nan 8.150 nan 0.000 0.461 389 V N -0.320 119.606 119.914 0.019 0.000 2.925 389 V HA 0.464 4.585 4.120 0.001 0.000 0.311 389 V C -0.723 175.472 176.094 0.168 0.000 1.104 389 V CA -0.645 61.715 62.300 0.100 0.000 0.954 389 V CB 1.795 33.690 31.823 0.120 0.000 1.022 389 V HN 0.959 nan 8.190 nan 0.000 0.427 390 E N 5.201 125.583 120.200 0.304 0.000 2.289 390 E HA 0.294 4.645 4.350 0.001 0.000 0.278 390 E C -1.046 175.690 176.600 0.226 0.000 1.032 390 E CA -0.358 56.229 56.400 0.310 0.000 0.854 390 E CB 1.132 31.096 29.700 0.440 0.000 1.046 390 E HN 0.581 nan 8.360 nan 0.000 0.409 391 I N 4.471 125.161 120.570 0.201 0.000 2.905 391 I HA 0.333 4.504 4.170 0.001 0.000 0.297 391 I C 0.418 176.647 176.117 0.186 0.000 1.358 391 I CA -0.283 61.125 61.300 0.180 0.000 0.975 391 I CB 0.317 38.516 38.000 0.332 0.000 1.857 391 I HN 0.506 nan 8.210 nan 0.000 0.612 392 G N 1.871 110.729 108.800 0.097 0.000 3.039 392 G HA2 0.255 4.216 3.960 0.001 0.000 0.202 392 G HA3 0.255 4.216 3.960 0.001 0.000 0.202 392 G C 0.625 175.572 174.900 0.078 0.000 1.151 392 G CA 0.511 45.661 45.100 0.084 0.000 0.836 392 G HN 0.226 nan 8.290 nan 0.000 0.598 393 S N -0.786 115.008 115.700 0.156 0.000 2.489 393 S HA 0.039 4.510 4.470 0.001 0.000 0.228 393 S C 1.991 176.838 174.600 0.411 0.000 0.995 393 S CA 1.330 59.663 58.200 0.222 0.000 0.934 393 S CB -0.259 63.047 63.200 0.176 0.000 0.771 393 S HN 0.498 nan 8.310 nan 0.000 0.522 394 F N 2.452 122.506 119.950 0.173 0.000 2.146 394 F HA 0.174 4.702 4.527 0.002 0.000 0.298 394 F C 1.710 177.442 175.800 -0.113 0.000 1.096 394 F CA 0.855 58.710 58.000 -0.242 0.000 1.275 394 F CB -0.935 37.758 39.000 -0.512 0.000 1.008 394 F HN 0.333 nan 8.300 nan 0.000 0.480 395 L N -0.037 121.003 121.223 -0.305 0.000 2.027 395 L HA -0.074 4.267 4.340 0.001 0.000 0.206 395 L C 2.197 178.881 176.870 -0.309 0.000 1.074 395 L CA 1.473 55.930 54.840 -0.639 0.000 0.745 395 L CB -1.248 40.354 42.059 -0.762 0.000 0.898 395 L HN 0.217 nan 8.230 nan 0.000 0.433 396 L N 0.310 121.461 121.223 -0.122 0.000 2.043 396 L HA 0.114 4.455 4.340 0.001 0.000 0.212 396 L C 1.405 178.261 176.870 -0.022 0.000 1.075 396 L CA 1.588 56.399 54.840 -0.048 0.000 0.752 396 L CB -1.257 40.806 42.059 0.006 0.000 0.891 396 L HN 0.654 nan 8.230 nan 0.000 0.432 397 G N -1.331 107.495 108.800 0.044 0.000 2.660 397 G HA2 -0.236 3.725 3.960 0.001 0.000 0.215 397 G HA3 -0.236 3.725 3.960 0.001 0.000 0.215 397 G C -0.325 174.631 174.900 0.093 0.000 1.345 397 G CA -0.116 45.025 45.100 0.067 0.000 0.877 397 G HN 0.454 nan 8.290 nan 0.000 0.549 398 R N 0.056 120.595 120.500 0.065 0.000 2.536 398 R HA 0.494 4.835 4.340 0.001 0.000 0.279 398 R C -0.313 176.005 176.300 0.031 0.000 1.001 398 R CA -0.698 55.438 56.100 0.060 0.000 1.027 398 R CB 1.005 31.334 30.300 0.050 0.000 1.096 398 R HN 0.577 nan 8.270 nan 0.000 0.502 399 D N 2.561 122.981 120.400 0.033 0.000 2.383 399 D HA 0.036 4.677 4.640 0.001 0.000 0.252 399 D C -1.459 174.847 176.300 0.011 0.000 1.166 399 D CA -1.956 52.056 54.000 0.020 0.000 0.879 399 D CB 1.331 42.145 40.800 0.024 0.000 1.164 399 D HN 0.234 nan 8.370 nan 0.000 0.462 400 P HA -0.082 nan 4.420 nan 0.000 0.217 400 P C 0.985 178.285 177.300 -0.001 0.000 1.151 400 P CA 0.856 63.955 63.100 -0.003 0.000 0.828 400 P CB 0.182 31.877 31.700 -0.008 0.000 0.788 401 A N 0.340 123.160 122.820 0.001 0.000 1.902 401 A HA -0.138 4.183 4.320 0.001 0.000 0.217 401 A C 2.290 179.875 177.584 0.002 0.000 1.181 401 A CA 2.821 54.859 52.037 0.001 0.000 0.623 401 A CB -1.705 17.296 19.000 0.001 0.000 0.818 401 A HN 0.404 nan 8.150 nan 0.000 0.443 402 T N -5.714 108.843 114.554 0.006 0.000 3.034 402 T HA 0.415 4.766 4.350 0.001 0.000 0.248 402 T C 1.477 176.183 174.700 0.010 0.000 1.040 402 T CA 1.177 63.281 62.100 0.007 0.000 1.107 402 T CB 0.164 69.037 68.868 0.009 0.000 0.932 402 T HN 1.765 nan 8.240 nan 0.000 0.474 403 G N 1.406 110.213 108.800 0.013 0.000 2.141 403 G HA2 -0.171 3.790 3.960 0.001 0.000 0.242 403 G HA3 -0.171 3.790 3.960 0.001 0.000 0.242 403 G C -0.243 174.674 174.900 0.029 0.000 0.982 403 G CA 0.050 45.159 45.100 0.015 0.000 0.662 403 G HN 0.616 nan 8.290 nan 0.000 0.527 404 E N -0.026 120.194 120.200 0.033 0.000 2.248 404 E HA 0.439 4.790 4.350 0.001 0.000 0.272 404 E C 0.464 177.102 176.600 0.064 0.000 1.008 404 E CA -0.962 55.464 56.400 0.044 0.000 0.856 404 E CB 1.034 30.753 29.700 0.032 0.000 1.120 404 E HN 0.293 nan 8.360 nan 0.000 0.397 405 Q N 2.083 121.930 119.800 0.080 0.000 2.264 405 Q HA -0.092 4.249 4.340 0.001 0.000 0.296 405 Q C -0.402 175.651 176.000 0.089 0.000 1.103 405 Q CA 0.555 56.422 55.803 0.107 0.000 0.967 405 Q CB 0.145 28.935 28.738 0.087 0.000 1.090 405 Q HN 0.294 nan 8.270 nan 0.000 0.379 406 K N 3.592 124.046 120.400 0.090 0.000 2.485 406 K HA -0.067 4.253 4.320 0.001 0.000 0.277 406 K C -0.345 176.309 176.600 0.090 0.000 0.990 406 K CA -0.134 56.201 56.287 0.079 0.000 0.994 406 K CB 0.359 32.894 32.500 0.058 0.000 0.906 406 K HN 0.794 nan 8.250 nan 0.000 0.488 407 H N 2.265 121.339 119.070 0.008 0.000 2.848 407 H HA 0.196 4.753 4.556 0.001 0.000 0.317 407 H C -1.248 174.076 175.328 -0.008 0.000 1.046 407 H CA -0.057 55.987 56.048 -0.006 0.000 1.470 407 H CB 0.755 30.504 29.762 -0.022 0.000 1.483 407 H HN 0.633 nan 8.280 nan 0.000 0.548 408 A N 5.435 127.919 122.820 -0.560 0.000 2.258 408 A HA 0.142 4.463 4.320 0.001 0.000 0.316 408 A C 0.845 178.073 177.584 -0.593 0.000 1.279 408 A CA -0.768 51.026 52.037 -0.404 0.000 0.876 408 A CB 0.520 19.410 19.000 -0.184 0.000 1.170 408 A HN 0.889 nan 8.150 nan 0.000 0.520 409 D N 1.829 122.002 120.400 -0.380 0.000 2.084 409 D HA -0.062 4.578 4.640 0.001 0.000 0.194 409 D C 0.470 176.625 176.300 -0.241 0.000 0.990 409 D CA 1.574 55.425 54.000 -0.249 0.000 0.826 409 D CB 0.096 40.801 40.800 -0.159 0.000 0.971 409 D HN 0.500 nan 8.370 nan 0.000 0.453 410 M N 0.570 120.003 119.600 -0.279 0.000 2.465 410 M HA 0.243 4.723 4.480 0.001 0.000 0.316 410 M C -0.575 175.482 176.300 -0.405 0.000 1.121 410 M CA -0.416 54.607 55.300 -0.463 0.000 0.934 410 M CB 2.392 34.468 32.600 -0.874 0.000 1.692 410 M HN -0.297 nan 8.290 nan 0.000 0.444 411 E N 2.776 122.755 120.200 -0.369 0.000 2.373 411 E HA 0.368 4.719 4.350 0.001 0.000 0.233 411 E C -1.220 175.344 176.600 -0.060 0.000 1.035 411 E CA -0.150 56.161 56.400 -0.148 0.000 0.930 411 E CB 0.137 29.789 29.700 -0.079 0.000 1.278 411 E HN 0.314 nan 8.360 nan 0.000 0.452 412 F N 1.354 121.364 119.950 0.101 0.000 2.385 412 F HA 0.379 4.907 4.527 0.001 0.000 0.336 412 F C 0.787 176.645 175.800 0.097 0.000 1.100 412 F CA -1.024 57.054 58.000 0.131 0.000 1.116 412 F CB 0.981 40.135 39.000 0.256 0.000 1.166 412 F HN 0.171 nan 8.300 nan 0.000 0.511 413 M N 4.829 124.603 119.600 0.291 0.000 2.167 413 M HA 0.439 4.920 4.480 0.001 0.000 0.333 413 M C -0.832 175.428 176.300 -0.068 0.000 1.030 413 M CA -0.514 54.857 55.300 0.118 0.000 0.963 413 M CB 1.113 33.772 32.600 0.099 0.000 1.589 413 M HN 0.646 nan 8.290 nan 0.000 0.431 414 R N 5.275 125.664 120.500 -0.186 0.000 2.265 414 R HA 0.507 4.848 4.340 0.001 0.000 0.319 414 R C -1.529 174.585 176.300 -0.310 0.000 1.006 414 R CA -0.437 55.344 56.100 -0.530 0.000 0.880 414 R CB 0.801 30.733 30.300 -0.614 0.000 1.077 414 R HN 0.862 nan 8.270 nan 0.000 0.454 415 L N 5.315 126.339 121.223 -0.332 0.000 2.314 415 L HA 0.299 4.640 4.340 0.001 0.000 0.275 415 L C -0.383 176.372 176.870 -0.193 0.000 1.068 415 L CA -0.549 54.180 54.840 -0.186 0.000 0.894 415 L CB 1.350 43.332 42.059 -0.128 0.000 1.275 415 L HN 0.666 nan 8.230 nan 0.000 0.432 416 T N 2.614 117.087 114.554 -0.135 0.000 2.799 416 T HA 0.533 4.883 4.350 0.001 0.000 0.286 416 T C 0.033 174.737 174.700 0.008 0.000 0.973 416 T CA -0.512 61.547 62.100 -0.069 0.000 1.035 416 T CB 1.882 70.753 68.868 0.005 0.000 0.932 416 T HN 0.113 nan 8.240 nan 0.000 0.469 417 I N 2.553 123.154 120.570 0.051 0.000 2.355 417 I HA 0.474 4.645 4.170 0.001 0.000 0.288 417 I C 0.776 176.984 176.117 0.152 0.000 0.999 417 I CA -1.349 60.012 61.300 0.102 0.000 1.163 417 I CB 0.488 38.531 38.000 0.072 0.000 1.316 417 I HN 0.775 nan 8.210 nan 0.000 0.454 418 A N 7.525 130.459 122.820 0.190 0.000 2.406 418 A HA 0.400 4.721 4.320 0.001 0.000 0.243 418 A C 0.420 178.087 177.584 0.138 0.000 1.082 418 A CA -0.303 51.818 52.037 0.140 0.000 0.786 418 A CB 0.260 19.324 19.000 0.107 0.000 1.029 418 A HN 0.700 nan 8.150 nan 0.000 0.495 419 R N 0.763 121.333 120.500 0.117 0.000 2.265 419 R HA 0.434 4.775 4.340 0.001 0.000 0.314 419 R C 0.074 176.448 176.300 0.124 0.000 1.053 419 R CA -0.332 55.871 56.100 0.172 0.000 0.931 419 R CB 0.497 30.917 30.300 0.201 0.000 1.024 419 R HN 0.812 nan 8.270 nan 0.000 0.457 420 R N 0.681 121.321 120.500 0.233 0.000 3.776 420 R HA -0.189 4.152 4.340 0.001 0.000 0.312 420 R C 0.275 176.596 176.300 0.036 0.000 1.181 420 R CA 0.442 56.631 56.100 0.148 0.000 0.836 420 R CB -2.147 28.013 30.300 -0.233 0.000 1.324 420 R HN 0.446 nan 8.270 nan 0.000 0.501 421 V N -1.224 118.689 119.914 -0.002 0.000 2.908 421 V HA 0.107 4.228 4.120 0.001 0.000 0.240 421 V C 0.460 176.346 176.094 -0.346 0.000 1.117 421 V CA 1.180 63.318 62.300 -0.269 0.000 1.133 421 V CB 0.065 31.573 31.823 -0.525 0.000 0.857 421 V HN 0.171 nan 8.190 nan 0.000 0.478 422 Y N 0.803 121.188 120.300 0.140 0.000 2.446 422 Y HA 0.566 5.117 4.550 0.001 0.000 0.338 422 Y C 0.793 176.904 175.900 0.351 0.000 1.055 422 Y CA -1.015 57.210 58.100 0.208 0.000 1.101 422 Y CB 1.271 39.758 38.460 0.044 0.000 1.221 422 Y HN 0.107 nan 8.280 nan 0.000 0.460 423 T N -2.402 112.534 114.554 0.637 0.000 2.849 423 T HA 0.193 4.544 4.350 0.001 0.000 0.276 423 T C 0.806 175.642 174.700 0.226 0.000 0.971 423 T CA -0.721 61.565 62.100 0.310 0.000 0.949 423 T CB 0.667 69.604 68.868 0.115 0.000 1.093 423 T HN 0.548 nan 8.240 nan 0.000 0.545 424 N N 0.655 119.420 118.700 0.108 0.000 2.453 424 N HA -0.061 4.680 4.740 0.001 0.000 0.183 424 N C 1.145 176.723 175.510 0.114 0.000 1.041 424 N CA 0.639 53.723 53.050 0.056 0.000 0.900 424 N CB -0.356 38.015 38.487 -0.194 0.000 0.961 424 N HN 0.578 nan 8.380 nan 0.000 0.443 425 D N -0.154 120.272 120.400 0.042 0.000 2.183 425 D HA -0.060 4.581 4.640 0.001 0.000 0.203 425 D C 1.469 177.818 176.300 0.082 0.000 0.969 425 D CA 0.805 54.826 54.000 0.035 0.000 0.842 425 D CB -0.170 40.596 40.800 -0.057 0.000 0.957 425 D HN 0.487 nan 8.370 nan 0.000 0.484 426 H N -0.280 118.878 119.070 0.148 0.000 2.389 426 H HA -0.006 4.551 4.556 0.001 0.000 0.299 426 H C 2.057 177.459 175.328 0.123 0.000 1.081 426 H CA 0.710 56.819 56.048 0.102 0.000 1.345 426 H CB 0.167 29.957 29.762 0.048 0.000 1.393 426 H HN -0.025 nan 8.280 nan 0.000 0.520 427 M N 0.596 120.350 119.600 0.257 0.000 2.108 427 M HA -0.172 4.309 4.480 0.001 0.000 0.261 427 M C 1.386 177.808 176.300 0.203 0.000 1.066 427 M CA 1.308 56.737 55.300 0.215 0.000 1.107 427 M CB -0.558 32.222 32.600 0.301 0.000 1.356 427 M HN 0.284 nan 8.290 nan 0.000 0.406 428 D N -1.093 119.460 120.400 0.255 0.000 2.144 428 D HA -0.185 4.456 4.640 0.001 0.000 0.199 428 D C 1.916 178.308 176.300 0.154 0.000 0.984 428 D CA 1.036 55.148 54.000 0.186 0.000 0.834 428 D CB -0.391 40.524 40.800 0.191 0.000 0.955 428 D HN 0.442 nan 8.370 nan 0.000 0.465 429 Y N 1.248 121.605 120.300 0.096 0.000 2.200 429 Y HA -0.139 4.411 4.550 0.001 0.000 0.290 429 Y C 2.157 178.097 175.900 0.067 0.000 1.137 429 Y CA 1.202 59.362 58.100 0.100 0.000 1.163 429 Y CB -0.273 38.291 38.460 0.173 0.000 0.988 429 Y HN -0.115 nan 8.280 nan 0.000 0.518 430 I N 0.090 120.789 120.570 0.216 0.000 2.163 430 I HA -0.306 3.865 4.170 0.001 0.000 0.240 430 I C 2.720 178.830 176.117 -0.012 0.000 1.081 430 I CA 1.280 62.634 61.300 0.089 0.000 1.353 430 I CB -0.857 37.182 38.000 0.066 0.000 1.054 430 I HN 0.302 nan 8.210 nan 0.000 0.407 431 A N 0.726 123.541 122.820 -0.009 0.000 1.883 431 A HA -0.266 4.055 4.320 0.001 0.000 0.217 431 A C 1.950 179.498 177.584 -0.059 0.000 1.186 431 A CA 2.319 54.332 52.037 -0.040 0.000 0.624 431 A CB -0.752 18.205 19.000 -0.071 0.000 0.822 431 A HN 0.381 nan 8.150 nan 0.000 0.444 432 D N 0.100 120.451 120.400 -0.081 0.000 2.149 432 D HA -0.062 4.579 4.640 0.001 0.000 0.198 432 D C 2.168 178.375 176.300 -0.155 0.000 0.990 432 D CA 1.506 55.440 54.000 -0.110 0.000 0.839 432 D CB -0.502 40.230 40.800 -0.113 0.000 0.948 432 D HN 0.455 nan 8.370 nan 0.000 0.460 433 A N 0.508 123.194 122.820 -0.224 0.000 1.902 433 A HA -0.132 4.188 4.320 0.001 0.000 0.217 433 A C 2.098 179.613 177.584 -0.114 0.000 1.181 433 A CA 0.944 52.853 52.037 -0.215 0.000 0.623 433 A CB -0.574 18.278 19.000 -0.247 0.000 0.818 433 A HN 0.217 nan 8.150 nan 0.000 0.443 434 L N -0.195 120.995 121.223 -0.054 0.000 2.095 434 L HA 0.043 4.384 4.340 0.001 0.000 0.204 434 L C 2.218 179.098 176.870 0.015 0.000 1.080 434 L CA 1.422 56.275 54.840 0.022 0.000 0.759 434 L CB -0.558 41.547 42.059 0.077 0.000 0.914 434 L HN 0.419 nan 8.230 nan 0.000 0.439 435 I N -0.501 120.064 120.570 -0.008 0.000 2.208 435 I HA -0.241 3.930 4.170 0.001 0.000 0.245 435 I C 2.371 178.447 176.117 -0.068 0.000 1.097 435 I CA 1.376 62.672 61.300 -0.007 0.000 1.363 435 I CB -0.983 37.004 38.000 -0.021 0.000 1.051 435 I HN 0.404 nan 8.210 nan 0.000 0.413 436 G N 0.665 109.402 108.800 -0.105 0.000 2.479 436 G HA2 -0.175 3.786 3.960 0.001 0.000 0.220 436 G HA3 -0.175 3.786 3.960 0.001 0.000 0.220 436 G C 1.554 176.328 174.900 -0.209 0.000 1.115 436 G CA 0.370 45.389 45.100 -0.134 0.000 0.757 436 G HN 0.332 nan 8.290 nan 0.000 0.560 437 L N -0.593 120.439 121.223 -0.318 0.000 2.591 437 L HA 0.169 4.509 4.340 0.001 0.000 0.228 437 L C 2.532 178.813 176.870 -0.982 0.000 1.133 437 L CA -0.010 54.471 54.840 -0.599 0.000 0.880 437 L CB -0.053 41.598 42.059 -0.681 0.000 1.033 437 L HN 0.187 nan 8.230 nan 0.000 0.450 438 K N 0.841 120.923 120.400 -0.530 0.000 2.044 438 K HA -0.216 4.105 4.320 0.001 0.000 0.210 438 K C 1.398 177.923 176.600 -0.126 0.000 1.049 438 K CA 1.685 57.851 56.287 -0.201 0.000 0.927 438 K CB 0.039 32.550 32.500 0.018 0.000 0.713 438 K HN 0.355 nan 8.250 nan 0.000 0.443 439 E N -0.257 119.858 120.200 -0.143 0.000 2.476 439 E HA -0.038 4.313 4.350 0.001 0.000 0.191 439 E C 0.961 177.503 176.600 -0.098 0.000 1.064 439 E CA 0.268 56.623 56.400 -0.075 0.000 0.866 439 E CB 0.386 30.053 29.700 -0.055 0.000 0.952 439 E HN 0.204 nan 8.360 nan 0.000 0.492 440 K N -0.498 119.777 120.400 -0.208 0.000 2.367 440 K HA 0.093 4.414 4.320 0.001 0.000 0.195 440 K C 1.127 177.688 176.600 -0.065 0.000 1.060 440 K CA -0.050 56.145 56.287 -0.154 0.000 1.022 440 K CB 0.280 32.660 32.500 -0.199 0.000 0.894 440 K HN 0.008 nan 8.250 nan 0.000 0.540 441 F N 2.183 122.134 119.950 0.001 0.000 2.065 441 F HA -0.235 4.293 4.527 0.001 0.000 0.298 441 F C 2.568 178.368 175.800 0.000 0.000 1.112 441 F CA 1.387 59.389 58.000 0.004 0.000 1.212 441 F CB -1.108 37.895 39.000 0.005 0.000 0.975 441 F HN 0.021 nan 8.300 nan 0.000 0.476 442 A N -0.253 122.678 122.820 0.185 0.000 1.940 442 A HA -0.316 4.004 4.320 0.001 0.000 0.221 442 A C 2.236 179.858 177.584 0.063 0.000 1.190 442 A CA 2.842 54.937 52.037 0.098 0.000 0.647 442 A CB -1.551 17.488 19.000 0.064 0.000 0.821 442 A HN 0.470 nan 8.150 nan 0.000 0.457 443 T N -2.107 112.477 114.554 0.050 0.000 3.113 443 T HA 0.302 4.653 4.350 0.001 0.000 0.256 443 T C 0.561 175.282 174.700 0.034 0.000 1.131 443 T CA -0.164 61.954 62.100 0.029 0.000 1.074 443 T CB -0.657 68.219 68.868 0.013 0.000 0.944 443 T HN 0.272 nan 8.240 nan 0.000 0.516 444 L N 1.632 122.891 121.223 0.060 0.000 2.490 444 L HA 0.210 4.551 4.340 0.001 0.000 0.274 444 L C 1.458 178.344 176.870 0.026 0.000 1.201 444 L CA -0.202 54.672 54.840 0.056 0.000 0.869 444 L CB 0.626 42.747 42.059 0.103 0.000 1.123 444 L HN 0.180 nan 8.230 nan 0.000 0.484 445 K N 2.058 122.461 120.400 0.005 0.000 2.078 445 K HA 0.274 4.595 4.320 0.001 0.000 0.203 445 K C 0.713 177.290 176.600 -0.037 0.000 1.043 445 K CA 0.533 56.808 56.287 -0.020 0.000 0.960 445 K CB 0.084 32.564 32.500 -0.034 0.000 0.761 445 K HN 0.865 nan 8.250 nan 0.000 0.448 446 G N 0.095 108.869 108.800 -0.043 0.000 2.459 446 G HA2 0.023 3.983 3.960 0.001 0.000 0.685 446 G HA3 0.023 3.983 3.960 0.001 0.000 0.685 446 G C -1.624 173.219 174.900 -0.095 0.000 1.303 446 G CA -1.114 43.946 45.100 -0.067 0.000 0.907 446 G HN 0.015 nan 8.290 nan 0.000 0.632 447 L N 0.094 121.254 121.223 -0.104 0.000 2.323 447 L HA 0.794 5.135 4.340 0.001 0.000 0.265 447 L C 0.391 177.170 176.870 -0.152 0.000 1.012 447 L CA -0.907 53.857 54.840 -0.127 0.000 0.820 447 L CB 2.218 44.207 42.059 -0.117 0.000 1.334 447 L HN 0.704 nan 8.230 nan 0.000 0.427 448 E N 0.307 120.413 120.200 -0.156 0.000 2.263 448 E HA 0.491 4.841 4.350 0.001 0.000 0.264 448 E C -1.493 175.033 176.600 -0.124 0.000 0.923 448 E CA -0.851 55.474 56.400 -0.126 0.000 0.802 448 E CB 2.180 31.850 29.700 -0.050 0.000 1.228 448 E HN 0.188 nan 8.360 nan 0.000 0.417 449 F N 1.253 121.250 119.950 0.079 0.000 2.399 449 F HA 0.119 4.646 4.527 0.001 0.000 0.342 449 F C 1.585 177.425 175.800 0.067 0.000 1.106 449 F CA 0.233 58.275 58.000 0.069 0.000 1.196 449 F CB 0.989 40.034 39.000 0.075 0.000 1.163 449 F HN 0.579 nan 8.300 nan 0.000 0.547 450 E N 1.674 122.075 120.200 0.335 0.000 2.306 450 E HA -0.010 4.341 4.350 0.001 0.000 0.201 450 E C -1.040 175.733 176.600 0.290 0.000 0.874 450 E CA 0.272 56.820 56.400 0.246 0.000 0.972 450 E CB 0.531 30.359 29.700 0.213 0.000 0.957 450 E HN 0.525 nan 8.360 nan 0.000 0.492 451 Y N 1.311 121.714 120.300 0.172 0.000 2.322 451 Y HA 0.350 4.901 4.550 0.001 0.000 0.324 451 Y C -1.697 174.221 175.900 0.030 0.000 1.027 451 Y CA -0.957 57.196 58.100 0.087 0.000 1.179 451 Y CB 1.308 39.815 38.460 0.078 0.000 1.136 451 Y HN -0.140 nan 8.280 nan 0.000 0.449 452 E N 8.711 128.576 120.200 -0.558 0.000 2.101 452 E HA 0.412 4.762 4.350 0.001 0.000 0.260 452 E C -2.654 173.478 176.600 -0.779 0.000 0.897 452 E CA -2.356 53.543 56.400 -0.836 0.000 0.744 452 E CB 1.031 30.042 29.700 -1.147 0.000 1.140 452 E HN 0.444 nan 8.360 nan 0.000 0.419 453 P HA 0.082 nan 4.420 nan 0.000 0.271 453 P C -2.057 175.075 177.300 -0.280 0.000 1.216 453 P CA -1.120 61.682 63.100 -0.497 0.000 0.776 453 P CB 0.423 31.931 31.700 -0.321 0.000 0.881 454 P HA -0.075 nan 4.420 nan 0.000 0.220 454 P C 0.306 177.550 177.300 -0.093 0.000 1.148 454 P CA 1.172 64.204 63.100 -0.114 0.000 0.803 454 P CB 0.455 32.116 31.700 -0.065 0.000 0.782 455 V N -0.528 119.338 119.914 -0.080 0.000 3.114 455 V HA 0.290 4.411 4.120 0.001 0.000 0.308 455 V C -0.497 175.563 176.094 -0.056 0.000 1.168 455 V CA -1.224 61.037 62.300 -0.066 0.000 1.015 455 V CB 1.690 33.487 31.823 -0.044 0.000 1.050 455 V HN -0.118 nan 8.190 nan 0.000 0.433 456 L N 4.127 125.308 121.223 -0.070 0.000 3.795 456 L HA -0.184 4.156 4.340 0.001 0.000 0.489 456 L C 1.734 178.551 176.870 -0.088 0.000 1.259 456 L CA 1.207 56.009 54.840 -0.063 0.000 0.765 456 L CB -1.017 41.123 42.059 0.135 0.000 1.519 456 L HN 0.892 nan 8.230 nan 0.000 0.842 457 R N 0.207 120.613 120.500 -0.157 0.000 2.093 457 R HA -0.128 4.212 4.340 0.001 0.000 0.224 457 R C 2.007 178.236 176.300 -0.118 0.000 1.101 457 R CA 1.323 57.359 56.100 -0.107 0.000 0.979 457 R CB -0.196 30.049 30.300 -0.093 0.000 0.877 457 R HN 0.745 nan 8.270 nan 0.000 0.441 458 H N -0.267 118.443 119.070 -0.599 0.000 2.321 458 H HA -0.193 4.364 4.556 0.001 0.000 0.295 458 H C 1.434 176.427 175.328 -0.559 0.000 1.102 458 H CA 2.339 57.767 56.048 -1.033 0.000 1.266 458 H CB -0.046 29.038 29.762 -1.131 0.000 1.363 458 H HN 0.232 nan 8.280 nan 0.000 0.492 459 F N 0.258 119.953 119.950 -0.425 0.000 2.113 459 F HA -0.122 4.406 4.527 0.001 0.000 0.297 459 F C 2.749 178.456 175.800 -0.155 0.000 1.103 459 F CA 1.782 59.480 58.000 -0.504 0.000 1.248 459 F CB -0.716 38.017 39.000 -0.445 0.000 0.999 459 F HN 0.284 nan 8.300 nan 0.000 0.475 460 T N -3.199 111.451 114.554 0.160 0.000 3.043 460 T HA 0.616 4.967 4.350 0.001 0.000 0.272 460 T C 0.617 175.481 174.700 0.272 0.000 0.990 460 T CA 0.064 62.293 62.100 0.214 0.000 0.897 460 T CB -0.558 68.446 68.868 0.226 0.000 1.111 460 T HN 0.160 nan 8.240 nan 0.000 0.529 461 A N 2.172 125.142 122.820 0.249 0.000 2.498 461 A HA 0.539 4.860 4.320 0.001 0.000 0.239 461 A C 0.320 178.109 177.584 0.341 0.000 1.068 461 A CA -0.371 51.834 52.037 0.279 0.000 0.766 461 A CB 0.133 19.411 19.000 0.463 0.000 1.003 461 A HN 0.598 nan 8.150 nan 0.000 0.497 462 R N 1.208 121.931 120.500 0.371 0.000 2.407 462 R HA 0.683 5.024 4.340 0.001 0.000 0.303 462 R C -0.926 175.538 176.300 0.272 0.000 0.981 462 R CA -0.417 55.864 56.100 0.302 0.000 0.905 462 R CB 1.139 31.613 30.300 0.290 0.000 1.099 462 R HN 0.666 nan 8.270 nan 0.000 0.459 463 L N 1.820 123.154 121.223 0.186 0.000 2.279 463 L HA 0.639 4.980 4.340 0.001 0.000 0.262 463 L C -0.872 176.049 176.870 0.085 0.000 1.019 463 L CA -1.165 53.711 54.840 0.061 0.000 0.823 463 L CB 1.985 43.970 42.059 -0.123 0.000 1.358 463 L HN 0.596 nan 8.230 nan 0.000 0.432 464 K N -0.358 119.983 120.400 -0.098 0.000 2.543 464 K HA 0.556 4.877 4.320 0.001 0.000 0.255 464 K C -3.015 173.390 176.600 -0.325 0.000 0.934 464 K CA -1.695 54.432 56.287 -0.268 0.000 0.810 464 K CB 1.351 33.798 32.500 -0.088 0.000 1.315 464 K HN 0.001 nan 8.250 nan 0.000 0.433 465 P HA 0.117 nan 4.420 nan 0.000 0.269 465 P C -0.390 176.802 177.300 -0.180 0.000 1.215 465 P CA -0.258 62.655 63.100 -0.311 0.000 0.780 465 P CB 0.501 31.999 31.700 -0.337 0.000 0.898 466 I N 0.000 120.494 120.570 -0.127 0.000 2.984 466 I HA 0.000 4.171 4.170 0.001 0.000 0.288 466 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 466 I CB 0.000 37.951 38.000 -0.081 0.000 1.214 466 I HN 0.000 nan 8.210 nan 0.000 0.494