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 1ewe_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLMP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.337 177.300 0.061 0.000 1.155 1 P CA 0.000 63.160 63.100 0.099 0.000 0.800 1 P CB 0.000 31.760 31.700 0.100 0.000 0.726 2 H N -0.423 118.654 119.070 0.012 0.000 2.458 2 H HA 0.589 5.158 4.556 0.022 0.000 0.330 2 H C 0.352 175.626 175.328 -0.090 0.000 1.111 2 H CA 0.164 56.186 56.048 -0.044 0.000 1.245 2 H CB 1.652 31.386 29.762 -0.046 0.000 1.456 2 H HN 0.364 nan 8.280 nan 0.000 0.488 3 S N 2.000 117.624 115.700 -0.128 0.000 2.585 3 S HA 0.153 4.636 4.470 0.022 0.000 0.273 3 S C -0.747 173.654 174.600 -0.331 0.000 1.339 3 S CA -0.115 57.978 58.200 -0.177 0.000 1.028 3 S CB 0.068 63.172 63.200 -0.160 0.000 0.906 3 S HN 0.771 nan 8.310 nan 0.000 0.528 4 H N 2.017 121.009 119.070 -0.130 0.000 3.059 4 H HA 0.281 4.850 4.556 0.021 0.000 0.302 4 H C -2.528 172.729 175.328 -0.118 0.000 1.264 4 H CA -1.031 54.956 56.048 -0.101 0.000 1.615 4 H CB 0.653 30.357 29.762 -0.097 0.000 1.795 4 H HN 0.497 nan 8.280 nan 0.000 0.556 5 P HA -0.094 nan 4.420 nan 0.000 0.227 5 P C 0.576 177.870 177.300 -0.010 0.000 1.036 5 P CA 0.342 63.427 63.100 -0.025 0.000 1.080 5 P CB 0.223 31.906 31.700 -0.028 0.000 1.046 6 A N 3.794 126.604 122.820 -0.016 0.000 1.969 6 A HA 0.001 4.334 4.320 0.022 0.000 0.218 6 A C 0.767 178.341 177.584 -0.016 0.000 1.169 6 A CA 1.089 53.128 52.037 0.003 0.000 0.635 6 A CB -0.188 18.837 19.000 0.040 0.000 0.810 6 A HN 0.474 nan 8.150 nan 0.000 0.445 7 L N -0.088 121.107 121.223 -0.048 0.000 2.431 7 L HA 0.374 4.727 4.340 0.022 0.000 0.266 7 L C 0.016 176.823 176.870 -0.105 0.000 0.978 7 L CA -0.826 53.962 54.840 -0.086 0.000 0.822 7 L CB 2.372 44.344 42.059 -0.146 0.000 1.310 7 L HN 0.210 nan 8.230 nan 0.000 0.409 8 T N -1.642 112.858 114.554 -0.090 0.000 2.882 8 T HA 0.281 4.643 4.350 0.022 0.000 0.287 8 T C -2.058 172.573 174.700 -0.114 0.000 1.014 8 T CA -1.677 60.374 62.100 -0.081 0.000 1.049 8 T CB 1.302 70.138 68.868 -0.053 0.000 1.001 8 T HN 0.307 nan 8.240 nan 0.000 0.525 9 P HA -0.107 nan 4.420 nan 0.000 0.216 9 P C 1.283 178.530 177.300 -0.088 0.000 1.150 9 P CA 1.048 64.089 63.100 -0.099 0.000 0.843 9 P CB 0.044 31.710 31.700 -0.056 0.000 0.787 10 E N -0.489 119.674 120.200 -0.062 0.000 2.058 10 E HA -0.219 4.144 4.350 0.022 0.000 0.194 10 E C 2.142 178.712 176.600 -0.051 0.000 0.997 10 E CA 1.389 57.764 56.400 -0.043 0.000 0.801 10 E CB -0.773 28.909 29.700 -0.031 0.000 0.746 10 E HN 0.404 nan 8.360 nan 0.000 0.450 11 Q N 0.101 119.855 119.800 -0.076 0.000 2.123 11 Q HA -0.053 4.300 4.340 0.022 0.000 0.199 11 Q C 1.936 177.859 176.000 -0.128 0.000 0.966 11 Q CA 0.951 56.706 55.803 -0.080 0.000 0.845 11 Q CB 0.020 28.707 28.738 -0.085 0.000 0.907 11 Q HN 0.145 nan 8.270 nan 0.000 0.439 12 K N 0.559 120.806 120.400 -0.255 0.000 2.148 12 K HA -0.094 4.239 4.320 0.022 0.000 0.204 12 K C 1.936 178.468 176.600 -0.113 0.000 1.050 12 K CA 0.609 56.594 56.287 -0.503 0.000 0.942 12 K CB 0.008 32.043 32.500 -0.775 0.000 0.724 12 K HN 0.032 nan 8.250 nan 0.000 0.446 13 K N 1.539 121.914 120.400 -0.041 0.000 1.985 13 K HA -0.176 4.157 4.320 0.022 0.000 0.210 13 K C 2.074 178.719 176.600 0.076 0.000 1.047 13 K CA 1.318 57.632 56.287 0.044 0.000 0.932 13 K CB -0.215 32.296 32.500 0.019 0.000 0.716 13 K HN 0.279 nan 8.250 nan 0.000 0.439 14 E N 0.729 120.956 120.200 0.045 0.000 2.058 14 E HA -0.181 4.182 4.350 0.022 0.000 0.194 14 E C 2.240 178.886 176.600 0.077 0.000 0.997 14 E CA 1.014 57.446 56.400 0.054 0.000 0.801 14 E CB -0.072 29.648 29.700 0.034 0.000 0.746 14 E HN 0.176 nan 8.360 nan 0.000 0.450 15 L N 0.433 121.713 121.223 0.096 0.000 2.012 15 L HA -0.213 4.140 4.340 0.022 0.000 0.210 15 L C 2.863 179.801 176.870 0.112 0.000 1.073 15 L CA 1.474 56.390 54.840 0.127 0.000 0.748 15 L CB -0.583 41.605 42.059 0.216 0.000 0.891 15 L HN 0.208 nan 8.230 nan 0.000 0.431 16 S N -0.486 115.326 115.700 0.188 0.000 2.368 16 S HA -0.196 4.287 4.470 0.022 0.000 0.225 16 S C 1.560 176.196 174.600 0.061 0.000 1.030 16 S CA 1.637 59.879 58.200 0.069 0.000 0.999 16 S CB -0.191 63.141 63.200 0.220 0.000 0.844 16 S HN 0.388 nan 8.310 nan 0.000 0.459 17 D N 1.358 121.852 120.400 0.155 0.000 2.092 17 D HA -0.055 4.598 4.640 0.022 0.000 0.193 17 D C 1.868 178.225 176.300 0.095 0.000 0.994 17 D CA 1.302 55.404 54.000 0.170 0.000 0.828 17 D CB -0.464 40.402 40.800 0.110 0.000 0.963 17 D HN 0.442 nan 8.370 nan 0.000 0.450 18 I N 0.932 121.533 120.570 0.052 0.000 2.264 18 I HA -0.298 3.885 4.170 0.022 0.000 0.248 18 I C 2.394 178.486 176.117 -0.041 0.000 1.111 18 I CA 1.025 62.341 61.300 0.026 0.000 1.382 18 I CB -0.289 37.740 38.000 0.049 0.000 1.060 18 I HN -0.049 nan 8.210 nan 0.000 0.418 19 A N 0.523 123.282 122.820 -0.101 0.000 1.865 19 A HA -0.275 4.058 4.320 0.022 0.000 0.217 19 A C 2.063 179.516 177.584 -0.218 0.000 1.191 19 A CA 2.025 53.932 52.037 -0.216 0.000 0.623 19 A CB -1.193 17.614 19.000 -0.322 0.000 0.826 19 A HN 0.457 nan 8.150 nan 0.000 0.444 20 H N -0.679 118.358 119.070 -0.056 0.000 2.290 20 H HA -0.107 4.461 4.556 0.020 0.000 0.298 20 H C 2.390 177.677 175.328 -0.067 0.000 1.087 20 H CA 1.804 57.820 56.048 -0.054 0.000 1.291 20 H CB -0.110 29.634 29.762 -0.029 0.000 1.369 20 H HN 0.437 nan 8.280 nan 0.000 0.492 21 R N 0.370 120.911 120.500 0.070 0.000 2.140 21 R HA -0.189 4.164 4.340 0.022 0.000 0.250 21 R C 2.249 178.518 176.300 -0.052 0.000 1.150 21 R CA 1.942 58.048 56.100 0.010 0.000 0.966 21 R CB -0.482 29.824 30.300 0.010 0.000 0.869 21 R HN 0.386 nan 8.270 nan 0.000 0.445 22 I N 0.419 120.920 120.570 -0.116 0.000 2.252 22 I HA -0.165 4.018 4.170 0.022 0.000 0.245 22 I C 1.825 177.818 176.117 -0.208 0.000 1.102 22 I CA 1.013 62.185 61.300 -0.213 0.000 1.385 22 I CB -0.091 37.673 38.000 -0.394 0.000 1.064 22 I HN 0.066 nan 8.210 nan 0.000 0.414 23 V N -1.357 118.464 119.914 -0.155 0.000 3.342 23 V HA 0.511 4.644 4.120 0.022 0.000 0.322 23 V C 0.986 177.047 176.094 -0.056 0.000 1.370 23 V CA -0.718 61.504 62.300 -0.130 0.000 1.170 23 V CB -1.218 30.535 31.823 -0.116 0.000 1.101 23 V HN 0.168 nan 8.190 nan 0.000 0.442 24 A N 2.432 125.229 122.820 -0.039 0.000 2.547 24 A HA 0.381 4.714 4.320 0.022 0.000 0.233 24 A C -1.606 175.967 177.584 -0.017 0.000 1.067 24 A CA -0.631 51.398 52.037 -0.012 0.000 0.763 24 A CB -0.699 18.293 19.000 -0.014 0.000 1.007 24 A HN 0.516 nan 8.150 nan 0.000 0.506 25 P HA -0.007 nan 4.420 nan 0.000 0.253 25 P C 0.993 178.298 177.300 0.009 0.000 1.159 25 P CA 1.822 64.926 63.100 0.006 0.000 0.779 25 P CB -0.095 31.609 31.700 0.006 0.000 0.745 26 G N 3.239 112.051 108.800 0.021 0.000 2.317 26 G HA2 -0.226 3.747 3.960 0.022 0.000 0.227 26 G HA3 -0.226 3.747 3.960 0.022 0.000 0.227 26 G C 0.215 175.135 174.900 0.035 0.000 1.042 26 G CA -0.218 44.906 45.100 0.041 0.000 0.623 26 G HN 0.541 nan 8.290 nan 0.000 0.509 27 K N 1.175 121.556 120.400 -0.031 0.000 2.319 27 K HA 0.504 4.837 4.320 0.022 0.000 0.265 27 K C 0.785 177.202 176.600 -0.305 0.000 1.000 27 K CA 0.505 56.727 56.287 -0.108 0.000 0.943 27 K CB 0.999 33.432 32.500 -0.111 0.000 0.950 27 K HN 0.522 nan 8.250 nan 0.000 0.485 28 G N 1.106 109.572 108.800 -0.557 0.000 3.021 28 G HA2 0.667 4.640 3.960 0.022 0.000 0.290 28 G HA3 0.667 4.640 3.960 0.022 0.000 0.290 28 G C -1.251 173.147 174.900 -0.837 0.000 1.291 28 G CA -0.794 43.499 45.100 -1.344 0.000 0.834 28 G HN 0.467 nan 8.290 nan 0.000 0.564 29 I N 0.165 120.226 120.570 -0.847 0.000 2.582 29 I HA 0.358 4.541 4.170 0.022 0.000 0.292 29 I C -1.321 174.784 176.117 -0.020 0.000 1.066 29 I CA -0.775 60.354 61.300 -0.285 0.000 1.053 29 I CB 2.389 40.260 38.000 -0.216 0.000 1.241 29 I HN 0.315 nan 8.210 nan 0.000 0.421 30 L N 6.282 127.558 121.223 0.088 0.000 2.265 30 L HA 0.663 5.016 4.340 0.022 0.000 0.289 30 L C 0.036 176.969 176.870 0.106 0.000 1.033 30 L CA -0.132 54.801 54.840 0.155 0.000 0.814 30 L CB 1.109 43.250 42.059 0.136 0.000 1.203 30 L HN 0.674 nan 8.230 nan 0.000 0.423 31 A N 4.910 127.804 122.820 0.124 0.000 2.650 31 A HA 0.685 5.018 4.320 0.022 0.000 0.320 31 A C 0.595 178.209 177.584 0.050 0.000 1.466 31 A CA 0.156 52.250 52.037 0.096 0.000 1.099 31 A CB -0.070 19.001 19.000 0.119 0.000 1.136 31 A HN 1.058 nan 8.150 nan 0.000 0.532 32 A N 2.658 125.483 122.820 0.008 0.000 2.637 32 A HA 0.329 4.662 4.320 0.022 0.000 0.293 32 A C 0.589 178.164 177.584 -0.016 0.000 1.216 32 A CA 0.217 52.238 52.037 -0.028 0.000 0.956 32 A CB -0.109 18.828 19.000 -0.104 0.000 1.174 32 A HN 0.708 nan 8.150 nan 0.000 0.525 33 D N 0.046 120.446 120.400 0.000 0.000 2.400 33 D HA 0.037 4.690 4.640 0.022 0.000 0.243 33 D C -0.502 175.699 176.300 -0.165 0.000 1.184 33 D CA -0.064 53.952 54.000 0.026 0.000 0.853 33 D CB -0.303 40.538 40.800 0.069 0.000 0.944 33 D HN 0.293 nan 8.370 nan 0.000 0.501 34 E N 1.050 121.127 120.200 -0.206 0.000 2.383 34 E HA 0.087 4.450 4.350 0.022 0.000 0.257 34 E C 0.463 176.633 176.600 -0.717 0.000 1.079 34 E CA -0.104 56.106 56.400 -0.317 0.000 0.934 34 E CB 0.408 30.010 29.700 -0.164 0.000 0.978 34 E HN 0.292 nan 8.360 nan 0.000 0.462 35 S N 1.958 117.125 115.700 -0.888 0.000 2.559 35 S HA -0.069 4.414 4.470 0.022 0.000 0.282 35 S C 1.084 175.330 174.600 -0.590 0.000 1.336 35 S CA -0.175 57.270 58.200 -1.259 0.000 1.037 35 S CB 0.819 63.737 63.200 -0.471 0.000 0.853 35 S HN 0.538 nan 8.310 nan 0.000 0.523 36 T N 2.382 116.768 114.554 -0.281 0.000 2.848 36 T HA -0.071 4.292 4.350 0.022 0.000 0.269 36 T C 1.786 176.468 174.700 -0.031 0.000 1.081 36 T CA 1.705 63.800 62.100 -0.008 0.000 1.125 36 T CB -0.840 68.124 68.868 0.160 0.000 0.848 36 T HN 0.880 nan 8.240 nan 0.000 0.503 37 G N 1.200 109.962 108.800 -0.063 0.000 2.497 37 G HA2 -0.076 3.897 3.960 0.022 0.000 0.210 37 G HA3 -0.076 3.897 3.960 0.022 0.000 0.210 37 G C 1.810 176.670 174.900 -0.067 0.000 1.177 37 G CA 0.668 45.741 45.100 -0.044 0.000 0.822 37 G HN 0.602 nan 8.290 nan 0.000 0.550 38 S N 0.286 115.922 115.700 -0.107 0.000 2.469 38 S HA 0.055 4.538 4.470 0.022 0.000 0.238 38 S C 2.058 176.605 174.600 -0.088 0.000 0.998 38 S CA 0.470 58.612 58.200 -0.097 0.000 0.957 38 S CB -0.034 63.093 63.200 -0.120 0.000 0.764 38 S HN 0.130 nan 8.310 nan 0.000 0.514 39 I N 1.661 122.172 120.570 -0.099 0.000 3.030 39 I HA 0.241 4.424 4.170 0.022 0.000 0.270 39 I C 2.524 178.617 176.117 -0.039 0.000 1.211 39 I CA 0.555 61.814 61.300 -0.068 0.000 1.479 39 I CB -1.091 36.871 38.000 -0.064 0.000 1.105 39 I HN 0.367 nan 8.210 nan 0.000 0.447 40 A N 0.969 123.770 122.820 -0.032 0.000 1.908 40 A HA -0.232 4.101 4.320 0.022 0.000 0.218 40 A C 2.281 179.853 177.584 -0.020 0.000 1.181 40 A CA 1.619 53.648 52.037 -0.014 0.000 0.627 40 A CB -0.395 18.600 19.000 -0.009 0.000 0.818 40 A HN 0.346 nan 8.150 nan 0.000 0.445 41 K N -1.016 119.368 120.400 -0.027 0.000 2.155 41 K HA -0.044 4.289 4.320 0.022 0.000 0.203 41 K C 2.306 178.886 176.600 -0.032 0.000 1.052 41 K CA 0.803 57.074 56.287 -0.027 0.000 0.948 41 K CB -0.108 32.376 32.500 -0.026 0.000 0.728 41 K HN 0.222 nan 8.250 nan 0.000 0.448 42 R N 0.964 121.440 120.500 -0.040 0.000 2.073 42 R HA -0.078 4.275 4.340 0.022 0.000 0.234 42 R C 2.305 178.568 176.300 -0.061 0.000 1.134 42 R CA 1.232 57.300 56.100 -0.054 0.000 0.952 42 R CB -0.785 29.473 30.300 -0.070 0.000 0.850 42 R HN 0.245 nan 8.270 nan 0.000 0.433 43 L N 0.830 122.025 121.223 -0.046 0.000 2.056 43 L HA -0.164 4.189 4.340 0.022 0.000 0.207 43 L C 2.863 179.709 176.870 -0.041 0.000 1.078 43 L CA 1.210 56.035 54.840 -0.024 0.000 0.749 43 L CB -0.494 41.579 42.059 0.023 0.000 0.901 43 L HN 0.288 nan 8.230 nan 0.000 0.433 44 Q N -0.065 119.715 119.800 -0.033 0.000 2.124 44 Q HA -0.204 4.149 4.340 0.022 0.000 0.202 44 Q C 2.214 178.189 176.000 -0.043 0.000 0.977 44 Q CA 1.880 57.662 55.803 -0.036 0.000 0.850 44 Q CB 0.057 28.779 28.738 -0.026 0.000 0.901 44 Q HN 0.444 nan 8.270 nan 0.000 0.429 45 S N 1.096 116.772 115.700 -0.040 0.000 2.392 45 S HA -0.179 4.304 4.470 0.022 0.000 0.232 45 S C 1.885 176.459 174.600 -0.044 0.000 1.041 45 S CA 1.634 59.812 58.200 -0.037 0.000 1.026 45 S CB -0.368 62.813 63.200 -0.031 0.000 0.845 45 S HN 0.676 nan 8.310 nan 0.000 0.465 46 I N -3.201 117.332 120.570 -0.063 0.000 3.968 46 I HA 0.477 4.660 4.170 0.022 0.000 0.328 46 I C 1.293 177.343 176.117 -0.112 0.000 1.290 46 I CA 0.499 61.748 61.300 -0.084 0.000 1.163 46 I CB 0.025 37.964 38.000 -0.101 0.000 1.024 46 I HN 0.319 nan 8.210 nan 0.000 0.413 47 G N 1.504 110.245 108.800 -0.100 0.000 2.179 47 G HA2 -0.207 3.766 3.960 0.022 0.000 0.220 47 G HA3 -0.207 3.766 3.960 0.022 0.000 0.220 47 G C 0.150 174.978 174.900 -0.120 0.000 0.990 47 G CA 0.116 45.157 45.100 -0.098 0.000 0.646 47 G HN 0.397 nan 8.290 nan 0.000 0.517 48 T N 2.555 117.019 114.554 -0.151 0.000 2.780 48 T HA 0.484 4.847 4.350 0.022 0.000 0.294 48 T C 0.016 174.682 174.700 -0.057 0.000 0.949 48 T CA -0.372 61.636 62.100 -0.152 0.000 1.074 48 T CB 1.579 70.288 68.868 -0.265 0.000 0.910 48 T HN 0.231 nan 8.240 nan 0.000 0.501 49 E N 2.791 122.972 120.200 -0.032 0.000 2.324 49 E HA 0.019 4.382 4.350 0.022 0.000 0.271 49 E C 0.319 176.939 176.600 0.033 0.000 1.028 49 E CA -0.384 56.015 56.400 -0.002 0.000 0.890 49 E CB 0.319 30.018 29.700 -0.002 0.000 1.004 49 E HN 0.438 nan 8.360 nan 0.000 0.431 50 N N 2.757 121.479 118.700 0.035 0.000 2.416 50 N HA -0.060 4.693 4.740 0.022 0.000 0.291 50 N C -1.064 174.487 175.510 0.068 0.000 1.257 50 N CA 0.205 53.290 53.050 0.058 0.000 1.043 50 N CB -0.075 38.436 38.487 0.040 0.000 1.441 50 N HN 0.361 nan 8.380 nan 0.000 0.490 51 T N -0.550 114.060 114.554 0.093 0.000 2.887 51 T HA 0.300 4.663 4.350 0.022 0.000 0.288 51 T C 0.971 175.742 174.700 0.120 0.000 1.021 51 T CA -0.849 61.305 62.100 0.091 0.000 1.000 51 T CB 1.701 70.616 68.868 0.079 0.000 1.034 51 T HN 0.165 nan 8.240 nan 0.000 0.467 52 E N 0.849 121.113 120.200 0.106 0.000 2.113 52 E HA -0.283 4.079 4.350 0.022 0.000 0.210 52 E C 1.678 178.365 176.600 0.145 0.000 1.040 52 E CA 2.236 58.707 56.400 0.119 0.000 0.847 52 E CB -0.092 29.663 29.700 0.091 0.000 0.755 52 E HN 0.897 nan 8.360 nan 0.000 0.459 53 E N 0.767 121.048 120.200 0.135 0.000 2.031 53 E HA -0.150 4.213 4.350 0.022 0.000 0.193 53 E C 1.793 178.545 176.600 0.253 0.000 0.994 53 E CA 1.435 57.932 56.400 0.162 0.000 0.800 53 E CB -0.333 29.437 29.700 0.116 0.000 0.752 53 E HN 0.158 nan 8.360 nan 0.000 0.447 54 N N 0.265 119.122 118.700 0.261 0.000 2.149 54 N HA -0.170 4.583 4.740 0.022 0.000 0.188 54 N C 1.880 177.648 175.510 0.429 0.000 1.019 54 N CA 1.132 54.425 53.050 0.404 0.000 0.857 54 N CB -0.252 38.428 38.487 0.322 0.000 0.997 54 N HN 0.156 nan 8.380 nan 0.000 0.426 55 R N 0.843 121.520 120.500 0.295 0.000 2.061 55 R HA 0.020 4.373 4.340 0.022 0.000 0.230 55 R C 2.337 178.794 176.300 0.262 0.000 1.140 55 R CA 0.959 57.212 56.100 0.255 0.000 0.940 55 R CB -0.156 30.268 30.300 0.206 0.000 0.839 55 R HN 0.148 nan 8.270 nan 0.000 0.429 56 R N -0.158 120.506 120.500 0.273 0.000 2.113 56 R HA -0.230 4.123 4.340 0.022 0.000 0.244 56 R C 2.158 178.671 176.300 0.355 0.000 1.142 56 R CA 2.082 58.374 56.100 0.319 0.000 0.953 56 R CB -0.494 29.937 30.300 0.219 0.000 0.860 56 R HN 0.211 nan 8.270 nan 0.000 0.438 57 F N 0.380 120.436 119.950 0.178 0.000 2.102 57 F HA -0.247 4.293 4.527 0.023 0.000 0.298 57 F C 2.057 177.800 175.800 -0.095 0.000 1.105 57 F CA 1.702 59.764 58.000 0.104 0.000 1.239 57 F CB -0.859 38.244 39.000 0.172 0.000 0.991 57 F HN 0.117 nan 8.300 nan 0.000 0.474 58 Y N 0.948 120.943 120.300 -0.509 0.000 2.224 58 Y HA -0.200 4.362 4.550 0.021 0.000 0.289 58 Y C 2.406 177.923 175.900 -0.638 0.000 1.146 58 Y CA 1.396 58.943 58.100 -0.921 0.000 1.182 58 Y CB -0.180 37.818 38.460 -0.770 0.000 0.983 58 Y HN -0.135 nan 8.280 nan 0.000 0.524 59 R N 0.429 120.679 120.500 -0.416 0.000 2.081 59 R HA -0.210 4.143 4.340 0.022 0.000 0.235 59 R C 2.210 178.040 176.300 -0.783 0.000 1.131 59 R CA 1.702 57.486 56.100 -0.527 0.000 0.960 59 R CB -1.083 29.089 30.300 -0.214 0.000 0.856 59 R HN 0.545 nan 8.270 nan 0.000 0.436 60 Q N 0.840 120.286 119.800 -0.589 0.000 2.084 60 Q HA -0.103 4.250 4.340 0.022 0.000 0.202 60 Q C 2.229 177.894 176.000 -0.559 0.000 0.978 60 Q CA 1.169 56.675 55.803 -0.495 0.000 0.844 60 Q CB -0.123 28.612 28.738 -0.005 0.000 0.898 60 Q HN 0.304 nan 8.270 nan 0.000 0.426 61 L N 0.504 121.247 121.223 -0.799 0.000 1.997 61 L HA -0.269 4.084 4.340 0.022 0.000 0.216 61 L C 2.222 178.730 176.870 -0.603 0.000 1.074 61 L CA 1.567 55.943 54.840 -0.774 0.000 0.763 61 L CB -0.290 41.121 42.059 -1.080 0.000 0.890 61 L HN 0.327 nan 8.230 nan 0.000 0.434 62 L N -1.068 119.672 121.223 -0.806 0.000 2.056 62 L HA -0.230 4.123 4.340 0.022 0.000 0.207 62 L C 2.503 179.093 176.870 -0.467 0.000 1.078 62 L CA 0.769 55.110 54.840 -0.831 0.000 0.749 62 L CB -0.584 40.829 42.059 -1.076 0.000 0.901 62 L HN 0.293 nan 8.230 nan 0.000 0.433 63 L N -0.053 120.883 121.223 -0.479 0.000 2.275 63 L HA -0.118 4.235 4.340 0.022 0.000 0.215 63 L C 2.412 179.172 176.870 -0.184 0.000 1.119 63 L CA 1.826 56.465 54.840 -0.334 0.000 0.790 63 L CB -0.718 41.025 42.059 -0.526 0.000 0.919 63 L HN 0.399 nan 8.230 nan 0.000 0.443 64 T N -3.544 110.902 114.554 -0.179 0.000 3.163 64 T HA 0.403 4.766 4.350 0.022 0.000 0.252 64 T C 0.842 175.523 174.700 -0.031 0.000 1.056 64 T CA 0.112 62.163 62.100 -0.081 0.000 0.947 64 T CB -0.371 68.456 68.868 -0.068 0.000 1.016 64 T HN 0.192 nan 8.240 nan 0.000 0.554 65 A N 2.806 125.629 122.820 0.006 0.000 2.531 65 A HA 0.362 4.695 4.320 0.022 0.000 0.236 65 A C 0.508 178.103 177.584 0.018 0.000 1.062 65 A CA -0.370 51.699 52.037 0.054 0.000 0.760 65 A CB -0.396 18.700 19.000 0.160 0.000 0.995 65 A HN 0.784 nan 8.150 nan 0.000 0.501 66 D N 1.394 121.799 120.400 0.009 0.000 2.362 66 D HA 0.074 4.727 4.640 0.022 0.000 0.238 66 D C 0.113 176.409 176.300 -0.007 0.000 1.212 66 D CA -0.028 53.973 54.000 0.003 0.000 0.902 66 D CB 0.426 41.228 40.800 0.004 0.000 1.180 66 D HN 0.475 nan 8.370 nan 0.000 0.445 67 D N -0.067 120.331 120.400 -0.004 0.000 2.401 67 D HA -0.199 4.454 4.640 0.022 0.000 0.217 67 D C 1.636 177.927 176.300 -0.015 0.000 0.978 67 D CA 0.766 54.763 54.000 -0.006 0.000 0.951 67 D CB -0.145 40.654 40.800 -0.001 0.000 0.879 67 D HN 0.452 nan 8.370 nan 0.000 0.497 68 R N 0.149 120.634 120.500 -0.025 0.000 2.115 68 R HA -0.079 4.274 4.340 0.022 0.000 0.230 68 R C 2.379 178.648 176.300 -0.053 0.000 1.111 68 R CA 1.051 57.129 56.100 -0.036 0.000 0.976 68 R CB -0.175 30.099 30.300 -0.043 0.000 0.870 68 R HN 0.282 nan 8.270 nan 0.000 0.445 69 V N -1.039 118.833 119.914 -0.070 0.000 2.809 69 V HA -0.118 4.015 4.120 0.022 0.000 0.256 69 V C 1.297 177.372 176.094 -0.033 0.000 1.080 69 V CA 1.439 63.687 62.300 -0.087 0.000 1.102 69 V CB -0.570 31.180 31.823 -0.121 0.000 0.705 69 V HN 0.107 nan 8.190 nan 0.000 0.475 70 N N 2.278 120.967 118.700 -0.018 0.000 2.037 70 N HA -0.122 4.631 4.740 0.022 0.000 0.196 70 N C -0.278 175.229 175.510 -0.005 0.000 1.034 70 N CA 2.596 55.642 53.050 -0.006 0.000 0.861 70 N CB -1.761 36.724 38.487 -0.004 0.000 1.039 70 N HN 0.521 nan 8.380 nan 0.000 0.427 71 P HA 0.146 nan 4.420 nan 0.000 0.245 71 P C 0.513 177.816 177.300 0.005 0.000 1.212 71 P CA 0.640 63.738 63.100 -0.002 0.000 0.774 71 P CB 0.069 31.769 31.700 -0.001 0.000 0.999 72 C N -0.748 118.558 119.300 0.010 0.000 2.524 72 C HA 0.213 4.686 4.460 0.022 0.000 0.284 72 C C 1.238 176.263 174.990 0.059 0.000 1.346 72 C CA 0.120 59.168 59.018 0.050 0.000 1.739 72 C CB -0.666 27.094 27.740 0.032 0.000 2.119 72 C HN 0.080 nan 8.230 nan 0.000 0.501 73 I N 1.190 121.774 120.570 0.024 0.000 2.321 73 I HA 0.371 4.554 4.170 0.022 0.000 0.291 73 I C 1.286 177.377 176.117 -0.045 0.000 0.998 73 I CA 0.378 61.675 61.300 -0.004 0.000 1.227 73 I CB 1.270 39.301 38.000 0.052 0.000 1.368 73 I HN 0.242 nan 8.210 nan 0.000 0.466 74 G N 4.049 112.782 108.800 -0.113 0.000 2.595 74 G HA2 0.453 4.426 3.960 0.022 0.000 0.213 74 G HA3 0.453 4.426 3.960 0.022 0.000 0.213 74 G C 0.529 175.377 174.900 -0.086 0.000 1.141 74 G CA 0.509 45.544 45.100 -0.108 0.000 0.806 74 G HN 0.765 nan 8.290 nan 0.000 0.530 75 G N -1.302 107.446 108.800 -0.086 0.000 2.704 75 G HA2 0.489 4.462 3.960 0.022 0.000 0.293 75 G HA3 0.489 4.462 3.960 0.022 0.000 0.293 75 G C -2.085 172.913 174.900 0.163 0.000 1.421 75 G CA -0.392 44.744 45.100 0.060 0.000 0.870 75 G HN 0.396 nan 8.290 nan 0.000 0.492 76 V N 1.643 121.740 119.914 0.306 0.000 2.482 76 V HA 0.370 4.503 4.120 0.022 0.000 0.295 76 V C -0.062 176.099 176.094 0.111 0.000 1.026 76 V CA -0.560 61.837 62.300 0.161 0.000 0.856 76 V CB 1.501 33.339 31.823 0.025 0.000 1.001 76 V HN 0.691 nan 8.190 nan 0.000 0.424 77 I N 5.713 126.359 120.570 0.126 0.000 2.436 77 I HA 0.202 4.385 4.170 0.022 0.000 0.289 77 I C -0.298 175.778 176.117 -0.069 0.000 1.083 77 I CA 0.022 61.303 61.300 -0.032 0.000 1.372 77 I CB 0.793 38.846 38.000 0.089 0.000 1.408 77 I HN 0.358 nan 8.210 nan 0.000 0.516 78 L N 7.248 128.380 121.223 -0.152 0.000 2.365 78 L HA 0.507 4.860 4.340 0.022 0.000 0.267 78 L C -0.479 176.388 176.870 -0.005 0.000 1.033 78 L CA -0.331 54.456 54.840 -0.088 0.000 0.802 78 L CB 1.332 43.298 42.059 -0.156 0.000 1.267 78 L HN 0.284 nan 8.230 nan 0.000 0.457 79 F N -0.385 119.500 119.950 -0.109 0.000 2.458 79 F HA 0.272 4.812 4.527 0.022 0.000 0.330 79 F C 1.490 177.266 175.800 -0.040 0.000 1.082 79 F CA -0.392 57.575 58.000 -0.054 0.000 0.995 79 F CB 1.009 40.011 39.000 0.004 0.000 1.170 79 F HN 0.727 nan 8.300 nan 0.000 0.478 80 H N 1.921 120.545 119.070 -0.743 0.000 2.325 80 H HA -0.219 4.350 4.556 0.021 0.000 0.293 80 H C 2.072 177.266 175.328 -0.223 0.000 1.106 80 H CA 2.587 58.362 56.048 -0.456 0.000 1.247 80 H CB 0.123 29.673 29.762 -0.354 0.000 1.359 80 H HN 0.839 nan 8.280 nan 0.000 0.488 81 E N -0.867 119.264 120.200 -0.114 0.000 2.031 81 E HA -0.178 4.184 4.350 0.022 0.000 0.193 81 E C 2.041 178.714 176.600 0.122 0.000 0.994 81 E CA 1.922 58.399 56.400 0.128 0.000 0.800 81 E CB -0.019 29.799 29.700 0.198 0.000 0.752 81 E HN 0.587 nan 8.360 nan 0.000 0.447 82 T N 1.870 116.517 114.554 0.154 0.000 2.699 82 T HA -0.214 4.149 4.350 0.022 0.000 0.268 82 T C 1.826 176.589 174.700 0.104 0.000 1.036 82 T CA 1.245 63.478 62.100 0.221 0.000 1.147 82 T CB -0.351 68.657 68.868 0.235 0.000 0.862 82 T HN 0.120 nan 8.240 nan 0.000 0.446 83 L N 0.192 121.326 121.223 -0.148 0.000 2.079 83 L HA -0.077 4.276 4.340 0.022 0.000 0.210 83 L C 1.582 178.141 176.870 -0.518 0.000 1.081 83 L CA 1.707 56.304 54.840 -0.405 0.000 0.752 83 L CB -0.644 40.977 42.059 -0.730 0.000 0.896 83 L HN 0.301 nan 8.230 nan 0.000 0.433 84 Y N -0.988 119.250 120.300 -0.103 0.000 2.457 84 Y HA 0.265 4.828 4.550 0.022 0.000 0.263 84 Y C 0.904 176.724 175.900 -0.134 0.000 1.164 84 Y CA -0.523 57.518 58.100 -0.098 0.000 1.274 84 Y CB -0.323 38.093 38.460 -0.073 0.000 1.097 84 Y HN 0.262 nan 8.280 nan 0.000 0.523 85 Q N 0.938 120.660 119.800 -0.130 0.000 2.259 85 Q HA 0.316 4.669 4.340 0.022 0.000 0.246 85 Q C -0.335 175.215 176.000 -0.750 0.000 0.920 85 Q CA -0.330 55.257 55.803 -0.360 0.000 0.895 85 Q CB 1.410 29.934 28.738 -0.357 0.000 1.220 85 Q HN 0.180 nan 8.270 nan 0.000 0.439 86 K N 0.373 120.397 120.400 -0.628 0.000 2.238 86 K HA 0.681 5.014 4.320 0.022 0.000 0.239 86 K C -0.873 175.397 176.600 -0.550 0.000 0.987 86 K CA -0.733 55.235 56.287 -0.531 0.000 0.857 86 K CB 1.630 34.006 32.500 -0.207 0.000 1.154 86 K HN 0.612 nan 8.250 nan 0.000 0.439 87 A N 0.787 123.493 122.820 -0.189 0.000 2.279 87 A HA 0.147 4.479 4.320 0.022 0.000 0.303 87 A C 0.493 178.113 177.584 0.060 0.000 1.108 87 A CA -0.454 51.647 52.037 0.107 0.000 0.830 87 A CB 0.261 19.419 19.000 0.265 0.000 1.106 87 A HN 0.835 nan 8.150 nan 0.000 0.493 88 D N 0.930 121.396 120.400 0.110 0.000 2.191 88 D HA -0.230 4.423 4.640 0.022 0.000 0.195 88 D C 0.870 177.205 176.300 0.058 0.000 1.003 88 D CA 2.311 56.361 54.000 0.084 0.000 0.867 88 D CB -0.312 40.556 40.800 0.112 0.000 0.926 88 D HN 0.864 nan 8.370 nan 0.000 0.450 89 D N -1.112 119.328 120.400 0.065 0.000 2.348 89 D HA 0.183 4.836 4.640 0.022 0.000 0.248 89 D C 1.455 177.776 176.300 0.034 0.000 1.142 89 D CA 0.721 54.751 54.000 0.049 0.000 0.904 89 D CB -0.078 40.754 40.800 0.054 0.000 0.901 89 D HN 0.241 nan 8.370 nan 0.000 0.523 90 G N 0.438 109.251 108.800 0.023 0.000 2.347 90 G HA2 -0.389 3.584 3.960 0.022 0.000 0.247 90 G HA3 -0.389 3.584 3.960 0.022 0.000 0.247 90 G C 0.474 175.376 174.900 0.003 0.000 1.037 90 G CA -0.067 45.038 45.100 0.008 0.000 0.622 90 G HN 0.450 nan 8.290 nan 0.000 0.521 91 R N 2.433 122.946 120.500 0.020 0.000 2.401 91 R HA 0.393 4.746 4.340 0.022 0.000 0.299 91 R C -2.124 174.187 176.300 0.019 0.000 1.064 91 R CA -0.954 55.163 56.100 0.027 0.000 1.000 91 R CB 0.638 30.966 30.300 0.047 0.000 0.973 91 R HN 0.277 nan 8.270 nan 0.000 0.438 92 P HA -0.038 nan 4.420 nan 0.000 0.275 92 P C 0.308 177.658 177.300 0.083 0.000 1.227 92 P CA -0.209 62.868 63.100 -0.039 0.000 0.781 92 P CB 0.509 32.190 31.700 -0.031 0.000 0.906 93 F N 3.365 123.287 119.950 -0.047 0.000 2.085 93 F HA -0.185 4.356 4.527 0.023 0.000 0.299 93 F C -0.155 175.597 175.800 -0.079 0.000 1.096 93 F CA 1.909 59.868 58.000 -0.068 0.000 1.227 93 F CB -3.113 35.835 39.000 -0.086 0.000 0.983 93 F HN 0.392 nan 8.300 nan 0.000 0.482 94 P HA -0.231 nan 4.420 nan 0.000 0.216 94 P C 1.710 179.021 177.300 0.020 0.000 1.153 94 P CA 1.803 64.906 63.100 0.006 0.000 0.848 94 P CB -0.275 31.390 31.700 -0.058 0.000 0.787 95 Q N 0.095 119.915 119.800 0.033 0.000 2.124 95 Q HA -0.101 4.252 4.340 0.022 0.000 0.202 95 Q C 2.127 178.151 176.000 0.039 0.000 0.977 95 Q CA 1.407 57.229 55.803 0.031 0.000 0.850 95 Q CB -0.431 28.326 28.738 0.031 0.000 0.901 95 Q HN -0.025 nan 8.270 nan 0.000 0.429 96 V N 1.204 121.156 119.914 0.064 0.000 2.220 96 V HA -0.327 3.806 4.120 0.022 0.000 0.246 96 V C 2.354 178.460 176.094 0.019 0.000 1.049 96 V CA 2.137 64.469 62.300 0.054 0.000 1.003 96 V CB -0.563 31.313 31.823 0.088 0.000 0.634 96 V HN 0.421 nan 8.190 nan 0.000 0.444 97 I N -0.546 120.027 120.570 0.005 0.000 2.185 97 I HA -0.301 3.882 4.170 0.022 0.000 0.246 97 I C 2.631 178.753 176.117 0.007 0.000 1.088 97 I CA 1.510 62.805 61.300 -0.009 0.000 1.347 97 I CB -0.552 37.435 38.000 -0.022 0.000 1.041 97 I HN 0.267 nan 8.210 nan 0.000 0.415 98 K N 0.904 121.311 120.400 0.013 0.000 2.001 98 K HA -0.195 4.138 4.320 0.022 0.000 0.214 98 K C 2.350 178.959 176.600 0.016 0.000 1.050 98 K CA 2.176 58.473 56.287 0.016 0.000 0.934 98 K CB -0.949 31.561 32.500 0.016 0.000 0.718 98 K HN 0.488 nan 8.250 nan 0.000 0.443 99 S N 1.316 117.026 115.700 0.016 0.000 2.400 99 S HA -0.129 4.354 4.470 0.022 0.000 0.232 99 S C 1.554 176.161 174.600 0.012 0.000 1.025 99 S CA 1.158 59.367 58.200 0.015 0.000 0.993 99 S CB -0.242 62.968 63.200 0.017 0.000 0.808 99 S HN 0.282 nan 8.310 nan 0.000 0.478 100 K N 1.069 121.475 120.400 0.010 0.000 2.569 100 K HA 0.247 4.580 4.320 0.022 0.000 0.193 100 K C 1.310 177.914 176.600 0.007 0.000 1.026 100 K CA 0.352 56.644 56.287 0.007 0.000 1.093 100 K CB -0.420 32.082 32.500 0.004 0.000 0.849 100 K HN 0.596 nan 8.250 nan 0.000 0.509 101 G N 0.926 109.731 108.800 0.009 0.000 2.179 101 G HA2 -0.253 3.720 3.960 0.022 0.000 0.260 101 G HA3 -0.253 3.720 3.960 0.022 0.000 0.260 101 G C 0.332 175.238 174.900 0.009 0.000 0.977 101 G CA -0.014 45.091 45.100 0.008 0.000 0.641 101 G HN 0.517 nan 8.290 nan 0.000 0.533 102 G N -0.822 107.987 108.800 0.015 0.000 2.389 102 G HA2 0.671 4.643 3.960 0.022 0.000 0.328 102 G HA3 0.671 4.643 3.960 0.022 0.000 0.328 102 G C -0.042 174.888 174.900 0.051 0.000 1.133 102 G CA -0.022 45.093 45.100 0.024 0.000 0.891 102 G HN 0.881 nan 8.290 nan 0.000 0.485 103 V N 1.428 121.392 119.914 0.083 0.000 2.530 103 V HA 0.160 4.293 4.120 0.022 0.000 0.282 103 V C 0.585 176.826 176.094 0.246 0.000 1.048 103 V CA -0.542 61.851 62.300 0.155 0.000 0.997 103 V CB 1.234 33.165 31.823 0.180 0.000 0.987 103 V HN 0.477 nan 8.190 nan 0.000 0.477 104 V N 4.173 124.154 119.914 0.112 0.000 2.649 104 V HA 0.660 4.793 4.120 0.022 0.000 0.292 104 V C 0.864 176.746 176.094 -0.353 0.000 1.055 104 V CA 0.252 62.523 62.300 -0.048 0.000 1.023 104 V CB 1.095 32.860 31.823 -0.098 0.000 0.992 104 V HN 1.039 nan 8.190 nan 0.000 0.480 105 G N 2.824 111.198 108.800 -0.710 0.000 2.630 105 G HA2 0.787 4.760 3.960 0.022 0.000 0.296 105 G HA3 0.787 4.760 3.960 0.022 0.000 0.296 105 G C -1.663 172.809 174.900 -0.714 0.000 1.285 105 G CA -0.602 43.627 45.100 -1.451 0.000 0.958 105 G HN 0.649 nan 8.290 nan 0.000 0.479 106 I N -0.786 119.423 120.570 -0.601 0.000 2.722 106 I HA 0.459 4.642 4.170 0.022 0.000 0.292 106 I C -0.560 175.426 176.117 -0.218 0.000 1.267 106 I CA -0.853 60.196 61.300 -0.419 0.000 1.036 106 I CB 2.296 39.902 38.000 -0.657 0.000 1.281 106 I HN 0.501 nan 8.210 nan 0.000 0.423 107 K N 5.405 125.739 120.400 -0.109 0.000 2.249 107 K HA 0.516 4.849 4.320 0.022 0.000 0.280 107 K C 0.251 176.881 176.600 0.050 0.000 1.033 107 K CA -0.088 56.206 56.287 0.011 0.000 0.946 107 K CB 1.011 33.562 32.500 0.085 0.000 1.005 107 K HN 0.542 nan 8.250 nan 0.000 0.469 108 V N -0.475 119.501 119.914 0.103 0.000 3.432 108 V HA 0.168 4.301 4.120 0.022 0.000 0.298 108 V C -0.320 175.811 176.094 0.061 0.000 1.464 108 V CA -0.179 62.241 62.300 0.199 0.000 1.046 108 V CB -0.636 31.413 31.823 0.378 0.000 0.887 108 V HN 0.836 nan 8.190 nan 0.000 0.441 109 D N 0.008 120.269 120.400 -0.232 0.000 2.283 109 D HA 0.345 4.998 4.640 0.022 0.000 0.248 109 D C 0.443 176.532 176.300 -0.351 0.000 1.072 109 D CA -0.661 52.928 54.000 -0.686 0.000 0.929 109 D CB 1.029 41.085 40.800 -1.241 0.000 1.182 109 D HN -0.071 nan 8.370 nan 0.000 0.433 110 K N 1.007 121.197 120.400 -0.350 0.000 2.437 110 K HA 0.374 4.707 4.320 0.022 0.000 0.205 110 K C 0.616 177.118 176.600 -0.163 0.000 1.026 110 K CA -0.010 56.176 56.287 -0.168 0.000 1.153 110 K CB 0.248 32.688 32.500 -0.099 0.000 0.863 110 K HN 0.795 nan 8.250 nan 0.000 0.502 111 G N 0.620 109.277 108.800 -0.239 0.000 2.592 111 G HA2 -0.197 3.776 3.960 0.022 0.000 0.684 111 G HA3 -0.197 3.776 3.960 0.022 0.000 0.684 111 G C -0.510 174.280 174.900 -0.184 0.000 1.291 111 G CA -0.548 44.444 45.100 -0.179 0.000 0.891 111 G HN 0.114 nan 8.290 nan 0.000 0.544 112 V N -1.991 117.847 119.914 -0.127 0.000 2.863 112 V HA 0.910 5.043 4.120 0.022 0.000 0.307 112 V C 0.880 176.939 176.094 -0.058 0.000 1.061 112 V CA -0.032 62.212 62.300 -0.094 0.000 1.024 112 V CB 1.229 33.008 31.823 -0.073 0.000 1.049 112 V HN 2.303 nan 8.190 nan 0.000 0.471 113 V N -0.227 119.665 119.914 -0.037 0.000 2.808 113 V HA 0.723 4.856 4.120 0.022 0.000 0.308 113 V C -2.725 173.364 176.094 -0.009 0.000 1.099 113 V CA -2.106 60.182 62.300 -0.019 0.000 0.920 113 V CB 1.781 33.597 31.823 -0.011 0.000 1.014 113 V HN 0.897 nan 8.190 nan 0.000 0.425 114 P HA 0.265 nan 4.420 nan 0.000 0.269 114 P C -0.778 176.525 177.300 0.005 0.000 1.209 114 P CA -0.066 63.034 63.100 -0.001 0.000 0.776 114 P CB 1.136 32.835 31.700 -0.001 0.000 0.876 115 L N 2.061 123.288 121.223 0.007 0.000 2.262 115 L HA 0.412 4.765 4.340 0.022 0.000 0.288 115 L C 0.931 177.807 176.870 0.009 0.000 1.035 115 L CA -0.974 53.872 54.840 0.010 0.000 0.820 115 L CB 1.103 43.169 42.059 0.012 0.000 1.204 115 L HN 0.412 nan 8.230 nan 0.000 0.424 116 A N 2.544 125.370 122.820 0.009 0.000 2.540 116 A HA 0.424 4.757 4.320 0.022 0.000 0.239 116 A C 1.294 178.883 177.584 0.008 0.000 1.061 116 A CA 0.806 52.848 52.037 0.008 0.000 0.758 116 A CB -0.012 18.992 19.000 0.008 0.000 0.991 116 A HN 1.149 nan 8.150 nan 0.000 0.502 117 G N 1.335 110.140 108.800 0.008 0.000 2.176 117 G HA2 -0.147 3.826 3.960 0.022 0.000 0.253 117 G HA3 -0.147 3.826 3.960 0.022 0.000 0.253 117 G C 0.504 175.410 174.900 0.009 0.000 0.979 117 G CA 1.191 46.296 45.100 0.007 0.000 0.641 117 G HN 2.175 nan 8.290 nan 0.000 0.530 118 T N -2.460 112.102 114.554 0.013 0.000 2.938 118 T HA 0.598 4.961 4.350 0.022 0.000 0.285 118 T C 0.126 174.841 174.700 0.025 0.000 1.028 118 T CA -0.184 61.927 62.100 0.019 0.000 1.005 118 T CB 1.796 70.674 68.868 0.017 0.000 1.157 118 T HN 0.120 nan 8.240 nan 0.000 0.550 119 N N 0.323 119.045 118.700 0.037 0.000 3.178 119 N HA 0.358 5.111 4.740 0.022 0.000 0.300 119 N C 1.309 176.834 175.510 0.025 0.000 1.242 119 N CA 0.919 53.994 53.050 0.041 0.000 1.192 119 N CB -1.051 37.476 38.487 0.067 0.000 1.463 119 N HN 1.118 nan 8.380 nan 0.000 0.539 120 G N 0.581 109.392 108.800 0.017 0.000 2.179 120 G HA2 -0.303 3.670 3.960 0.022 0.000 0.257 120 G HA3 -0.303 3.670 3.960 0.022 0.000 0.257 120 G C 0.105 175.008 174.900 0.006 0.000 1.010 120 G CA 0.263 45.369 45.100 0.010 0.000 0.736 120 G HN 0.567 nan 8.290 nan 0.000 0.513 121 E N -0.071 120.134 120.200 0.008 0.000 2.376 121 E HA 0.591 4.954 4.350 0.022 0.000 0.254 121 E C 0.966 177.567 176.600 0.002 0.000 1.213 121 E CA 0.465 56.868 56.400 0.004 0.000 0.945 121 E CB 0.602 30.307 29.700 0.008 0.000 1.057 121 E HN 0.509 nan 8.360 nan 0.000 0.479 122 T N -2.510 112.045 114.554 0.001 0.000 2.778 122 T HA 0.591 4.953 4.350 0.022 0.000 0.293 122 T C -0.402 174.303 174.700 0.008 0.000 1.144 122 T CA -0.841 61.259 62.100 -0.000 0.000 1.010 122 T CB 1.919 70.780 68.868 -0.011 0.000 1.325 122 T HN 0.417 nan 8.240 nan 0.000 0.515 123 T N -0.563 113.998 114.554 0.011 0.000 2.787 123 T HA 0.688 5.051 4.350 0.022 0.000 0.297 123 T C -1.413 173.299 174.700 0.021 0.000 1.221 123 T CA -0.344 61.778 62.100 0.035 0.000 1.006 123 T CB 1.871 70.768 68.868 0.048 0.000 1.328 123 T HN 1.069 nan 8.240 nan 0.000 0.509 124 T N 1.191 115.781 114.554 0.060 0.000 2.887 124 T HA 0.675 5.038 4.350 0.022 0.000 0.288 124 T C -0.992 173.715 174.700 0.012 0.000 1.021 124 T CA -0.569 61.499 62.100 -0.052 0.000 1.000 124 T CB 1.390 70.123 68.868 -0.225 0.000 1.034 124 T HN 0.756 nan 8.240 nan 0.000 0.467 125 Q N 1.820 121.534 119.800 -0.143 0.000 2.297 125 Q HA 0.740 5.093 4.340 0.022 0.000 0.269 125 Q C 0.419 176.283 176.000 -0.225 0.000 1.051 125 Q CA -0.988 54.791 55.803 -0.040 0.000 0.869 125 Q CB 1.823 30.550 28.738 -0.017 0.000 1.346 125 Q HN 0.976 nan 8.270 nan 0.000 0.457 126 G N -0.011 108.835 108.800 0.077 0.000 2.789 126 G HA2 -0.107 3.866 3.960 0.022 0.000 0.218 126 G HA3 -0.107 3.866 3.960 0.022 0.000 0.218 126 G C 0.290 175.446 174.900 0.427 0.000 0.980 126 G CA -0.122 45.046 45.100 0.114 0.000 0.848 126 G HN 0.492 nan 8.290 nan 0.000 0.591 127 L N 0.391 121.853 121.223 0.398 0.000 2.162 127 L HA 0.216 4.568 4.340 0.022 0.000 0.205 127 L C 0.500 177.464 176.870 0.157 0.000 1.086 127 L CA 0.260 55.260 54.840 0.268 0.000 0.778 127 L CB -0.262 41.910 42.059 0.189 0.000 0.928 127 L HN 0.012 nan 8.230 nan 0.000 0.446 128 D N 1.465 121.939 120.400 0.123 0.000 2.451 128 D HA 0.228 4.881 4.640 0.022 0.000 0.254 128 D C 1.180 177.519 176.300 0.066 0.000 1.204 128 D CA 1.204 55.249 54.000 0.075 0.000 0.896 128 D CB 0.593 41.426 40.800 0.055 0.000 1.136 128 D HN 0.342 nan 8.370 nan 0.000 0.499 129 G N 2.071 110.901 108.800 0.050 0.000 2.153 129 G HA2 -0.335 3.638 3.960 0.022 0.000 0.252 129 G HA3 -0.335 3.638 3.960 0.022 0.000 0.252 129 G C 0.937 175.863 174.900 0.043 0.000 0.994 129 G CA 0.431 45.550 45.100 0.032 0.000 0.698 129 G HN 0.505 nan 8.290 nan 0.000 0.521 130 L N 0.909 122.184 121.223 0.086 0.000 2.093 130 L HA 0.226 4.579 4.340 0.022 0.000 0.208 130 L C 2.679 179.599 176.870 0.084 0.000 1.085 130 L CA 2.984 57.899 54.840 0.125 0.000 0.755 130 L CB -0.692 41.489 42.059 0.202 0.000 0.904 130 L HN 0.328 nan 8.230 nan 0.000 0.435 131 S N -0.930 114.804 115.700 0.057 0.000 2.368 131 S HA -0.154 4.329 4.470 0.022 0.000 0.225 131 S C 1.871 176.477 174.600 0.010 0.000 1.030 131 S CA 1.166 59.387 58.200 0.035 0.000 0.999 131 S CB -0.244 62.971 63.200 0.025 0.000 0.844 131 S HN 0.534 nan 8.310 nan 0.000 0.459 132 E N 1.170 121.367 120.200 -0.004 0.000 2.077 132 E HA -0.109 4.254 4.350 0.022 0.000 0.193 132 E C 2.329 178.882 176.600 -0.078 0.000 0.989 132 E CA 0.957 57.339 56.400 -0.031 0.000 0.800 132 E CB -0.333 29.349 29.700 -0.031 0.000 0.746 132 E HN 0.527 nan 8.360 nan 0.000 0.452 133 R N 0.081 120.515 120.500 -0.110 0.000 2.066 133 R HA -0.044 4.309 4.340 0.022 0.000 0.232 133 R C 2.654 178.790 176.300 -0.273 0.000 1.131 133 R CA 1.296 57.215 56.100 -0.301 0.000 0.955 133 R CB -0.532 29.594 30.300 -0.289 0.000 0.851 133 R HN 0.165 nan 8.270 nan 0.000 0.432 134 C N 0.302 119.589 119.300 -0.022 0.000 2.398 134 C HA -0.164 4.309 4.460 0.022 0.000 0.276 134 C C 2.937 177.963 174.990 0.060 0.000 1.222 134 C CA 1.027 60.106 59.018 0.101 0.000 1.746 134 C CB -0.987 26.818 27.740 0.107 0.000 2.039 134 C HN 0.625 nan 8.230 nan 0.000 0.470 135 A N -1.027 121.800 122.820 0.013 0.000 1.978 135 A HA -0.225 4.108 4.320 0.022 0.000 0.220 135 A C 2.196 179.788 177.584 0.013 0.000 1.170 135 A CA 1.693 53.738 52.037 0.013 0.000 0.636 135 A CB -0.472 18.528 19.000 -0.000 0.000 0.810 135 A HN 0.659 nan 8.150 nan 0.000 0.448 136 Q N -1.387 118.395 119.800 -0.030 0.000 2.008 136 Q HA -0.088 4.264 4.340 0.022 0.000 0.196 136 Q C 1.968 178.027 176.000 0.098 0.000 0.973 136 Q CA 1.304 57.101 55.803 -0.010 0.000 0.826 136 Q CB -0.504 28.178 28.738 -0.094 0.000 0.894 136 Q HN 0.724 nan 8.270 nan 0.000 0.439 137 Y N 1.426 121.757 120.300 0.051 0.000 2.151 137 Y HA -0.267 4.297 4.550 0.022 0.000 0.284 137 Y C 2.432 178.320 175.900 -0.020 0.000 1.166 137 Y CA 1.552 59.652 58.100 -0.000 0.000 1.163 137 Y CB -0.710 37.743 38.460 -0.013 0.000 0.974 137 Y HN 0.100 nan 8.280 nan 0.000 0.511 138 K N 1.459 121.959 120.400 0.167 0.000 2.009 138 K HA -0.225 4.108 4.320 0.022 0.000 0.210 138 K C 2.001 178.641 176.600 0.066 0.000 1.049 138 K CA 2.225 58.566 56.287 0.090 0.000 0.929 138 K CB -0.397 32.148 32.500 0.074 0.000 0.714 138 K HN 0.407 nan 8.250 nan 0.000 0.440 139 K N -0.741 119.700 120.400 0.068 0.000 2.280 139 K HA -0.101 4.232 4.320 0.022 0.000 0.202 139 K C 0.492 177.129 176.600 0.061 0.000 1.047 139 K CA 1.782 58.102 56.287 0.055 0.000 0.942 139 K CB 0.018 32.546 32.500 0.048 0.000 0.739 139 K HN 0.049 nan 8.250 nan 0.000 0.457 140 D N -0.226 120.222 120.400 0.081 0.000 2.328 140 D HA 0.135 4.788 4.640 0.022 0.000 0.221 140 D C 0.829 177.122 176.300 -0.012 0.000 1.072 140 D CA 0.791 54.832 54.000 0.069 0.000 0.850 140 D CB 1.075 41.971 40.800 0.161 0.000 0.922 140 D HN 0.539 nan 8.370 nan 0.000 0.516 141 G N -0.396 108.398 108.800 -0.010 0.000 2.421 141 G HA2 -0.061 3.912 3.960 0.022 0.000 0.188 141 G HA3 -0.061 3.912 3.960 0.022 0.000 0.188 141 G C 0.497 175.363 174.900 -0.055 0.000 1.001 141 G CA -0.050 45.027 45.100 -0.038 0.000 0.693 141 G HN 0.499 nan 8.290 nan 0.000 0.479 142 A N 0.118 122.894 122.820 -0.072 0.000 2.293 142 A HA 0.705 5.038 4.320 0.022 0.000 0.302 142 A C 0.557 178.126 177.584 -0.025 0.000 1.119 142 A CA 0.504 52.476 52.037 -0.108 0.000 0.823 142 A CB 0.742 19.620 19.000 -0.203 0.000 1.097 142 A HN 0.083 nan 8.150 nan 0.000 0.491 143 D N -0.888 119.511 120.400 -0.001 0.000 2.449 143 D HA 0.178 4.831 4.640 0.022 0.000 0.255 143 D C -0.641 175.764 176.300 0.174 0.000 1.121 143 D CA 0.744 54.800 54.000 0.092 0.000 0.830 143 D CB 0.562 41.436 40.800 0.122 0.000 1.280 143 D HN 0.508 nan 8.370 nan 0.000 0.522 144 F N 0.650 120.604 119.950 0.006 0.000 2.588 144 F HA 0.798 5.339 4.527 0.023 0.000 0.310 144 F C -1.238 174.586 175.800 0.040 0.000 1.082 144 F CA -1.335 56.675 58.000 0.016 0.000 0.929 144 F CB 1.408 40.405 39.000 -0.005 0.000 1.254 144 F HN -0.179 nan 8.300 nan 0.000 0.455 145 A N 3.173 126.108 122.820 0.191 0.000 2.387 145 A HA 0.811 5.144 4.320 0.022 0.000 0.303 145 A C -1.454 176.333 177.584 0.338 0.000 1.145 145 A CA -1.013 51.110 52.037 0.144 0.000 0.801 145 A CB 1.920 21.078 19.000 0.263 0.000 1.342 145 A HN 0.920 nan 8.150 nan 0.000 0.440 146 K N 0.945 121.495 120.400 0.249 0.000 2.443 146 K HA 0.380 4.713 4.320 0.022 0.000 0.252 146 K C -2.093 174.582 176.600 0.126 0.000 0.933 146 K CA -0.360 56.073 56.287 0.245 0.000 0.792 146 K CB 1.688 34.291 32.500 0.173 0.000 1.185 146 K HN 0.779 nan 8.250 nan 0.000 0.425 147 W N 6.554 127.703 121.300 -0.253 0.000 2.619 147 W HA 0.374 5.046 4.660 0.020 0.000 0.327 147 W C -1.534 174.825 176.519 -0.267 0.000 1.027 147 W CA -0.726 56.312 57.345 -0.512 0.000 1.233 147 W CB 1.256 29.825 29.460 -1.486 0.000 1.370 147 W HN 0.674 nan 8.180 nan 0.000 0.453 148 R N 5.595 125.971 120.500 -0.206 0.000 2.255 148 R HA 0.578 4.931 4.340 0.022 0.000 0.326 148 R C -1.342 174.889 176.300 -0.115 0.000 0.986 148 R CA -0.051 55.992 56.100 -0.094 0.000 0.847 148 R CB 0.780 31.020 30.300 -0.101 0.000 1.111 148 R HN 0.465 nan 8.270 nan 0.000 0.452 149 C N 4.416 123.741 119.300 0.042 0.000 2.417 149 C HA 0.572 5.045 4.460 0.022 0.000 0.324 149 C C -0.308 174.688 174.990 0.010 0.000 1.240 149 C CA -0.614 58.433 59.018 0.050 0.000 1.632 149 C CB 1.544 29.365 27.740 0.135 0.000 2.241 149 C HN 0.574 nan 8.230 nan 0.000 0.499 150 V N 4.201 124.110 119.914 -0.008 0.000 2.667 150 V HA 0.717 4.850 4.120 0.022 0.000 0.308 150 V C -0.642 175.444 176.094 -0.013 0.000 1.048 150 V CA -0.526 61.765 62.300 -0.015 0.000 0.928 150 V CB 1.621 33.429 31.823 -0.026 0.000 1.004 150 V HN 0.658 nan 8.190 nan 0.000 0.444 151 L N 4.217 125.428 121.223 -0.019 0.000 2.464 151 L HA 0.573 4.926 4.340 0.022 0.000 0.266 151 L C -0.338 176.509 176.870 -0.038 0.000 0.965 151 L CA -0.480 54.345 54.840 -0.025 0.000 0.833 151 L CB 2.158 44.201 42.059 -0.027 0.000 1.296 151 L HN 0.411 nan 8.230 nan 0.000 0.405 152 K N 3.536 123.913 120.400 -0.039 0.000 2.159 152 K HA 0.632 4.965 4.320 0.022 0.000 0.266 152 K C -0.609 175.944 176.600 -0.079 0.000 0.975 152 K CA -0.479 55.776 56.287 -0.053 0.000 0.865 152 K CB 2.318 34.797 32.500 -0.035 0.000 1.087 152 K HN 0.488 nan 8.250 nan 0.000 0.446 153 I N 1.034 121.520 120.570 -0.141 0.000 2.499 153 I HA 0.477 4.660 4.170 0.022 0.000 0.296 153 I C 0.895 176.923 176.117 -0.149 0.000 0.992 153 I CA -0.107 61.069 61.300 -0.207 0.000 1.297 153 I CB 1.635 39.341 38.000 -0.489 0.000 1.410 153 I HN 0.759 nan 8.210 nan 0.000 0.507 154 G N 3.370 112.104 108.800 -0.110 0.000 2.348 154 G HA2 0.126 4.099 3.960 0.022 0.000 0.296 154 G HA3 0.126 4.099 3.960 0.022 0.000 0.296 154 G C -0.101 174.747 174.900 -0.086 0.000 1.258 154 G CA -0.444 44.609 45.100 -0.078 0.000 0.868 154 G HN 0.536 nan 8.290 nan 0.000 0.488 155 E N -0.550 119.564 120.200 -0.144 0.000 2.049 155 E HA -0.118 4.245 4.350 0.022 0.000 0.198 155 E C 1.136 177.543 176.600 -0.322 0.000 1.007 155 E CA 1.832 58.058 56.400 -0.290 0.000 0.809 155 E CB -0.094 29.335 29.700 -0.451 0.000 0.749 155 E HN 0.601 nan 8.360 nan 0.000 0.450 156 H N -1.256 117.816 119.070 0.004 0.000 2.916 156 H HA 0.170 4.739 4.556 0.022 0.000 0.262 156 H C -0.534 174.795 175.328 0.002 0.000 1.178 156 H CA -0.072 55.980 56.048 0.006 0.000 1.090 156 H CB 0.902 30.668 29.762 0.007 0.000 1.657 156 H HN 0.017 nan 8.280 nan 0.000 0.601 157 T N -1.541 113.050 114.554 0.061 0.000 2.887 157 T HA 0.446 4.809 4.350 0.022 0.000 0.288 157 T C -3.063 171.634 174.700 -0.005 0.000 1.021 157 T CA -2.595 59.522 62.100 0.027 0.000 1.000 157 T CB 2.859 71.730 68.868 0.006 0.000 1.034 157 T HN -0.204 nan 8.240 nan 0.000 0.467 158 P HA 0.322 nan 4.420 nan 0.000 0.278 158 P C -0.316 176.996 177.300 0.018 0.000 1.238 158 P CA -0.459 62.640 63.100 -0.002 0.000 0.794 158 P CB 0.662 32.350 31.700 -0.020 0.000 0.955 159 S N 0.836 116.548 115.700 0.019 0.000 2.654 159 S HA 0.544 5.027 4.470 0.022 0.000 0.283 159 S C 1.333 175.939 174.600 0.010 0.000 1.180 159 S CA -0.177 58.037 58.200 0.023 0.000 1.021 159 S CB 1.179 64.393 63.200 0.023 0.000 1.018 159 S HN 0.430 nan 8.310 nan 0.000 0.532 160 A N 0.887 123.712 122.820 0.010 0.000 1.986 160 A HA -0.071 4.262 4.320 0.022 0.000 0.220 160 A C 1.932 179.517 177.584 0.002 0.000 1.171 160 A CA 1.608 53.647 52.037 0.003 0.000 0.640 160 A CB -0.946 18.057 19.000 0.006 0.000 0.811 160 A HN 0.904 nan 8.150 nan 0.000 0.451 161 L N -0.401 120.825 121.223 0.005 0.000 2.005 161 L HA -0.006 4.347 4.340 0.022 0.000 0.207 161 L C 2.710 179.584 176.870 0.005 0.000 1.072 161 L CA 2.251 57.095 54.840 0.006 0.000 0.744 161 L CB -0.931 41.133 42.059 0.007 0.000 0.895 161 L HN 0.318 nan 8.230 nan 0.000 0.433 162 A N -0.133 122.690 122.820 0.005 0.000 1.883 162 A HA -0.201 4.132 4.320 0.022 0.000 0.217 162 A C 2.275 179.857 177.584 -0.002 0.000 1.186 162 A CA 2.218 54.257 52.037 0.004 0.000 0.624 162 A CB -0.933 18.068 19.000 0.003 0.000 0.822 162 A HN 0.528 nan 8.150 nan 0.000 0.444 163 I N -0.281 120.284 120.570 -0.009 0.000 2.076 163 I HA -0.347 3.836 4.170 0.022 0.000 0.237 163 I C 2.849 178.954 176.117 -0.020 0.000 1.059 163 I CA 2.277 63.566 61.300 -0.019 0.000 1.317 163 I CB -0.509 37.475 38.000 -0.026 0.000 1.037 163 I HN 0.628 nan 8.210 nan 0.000 0.398 164 M N -0.097 119.495 119.600 -0.013 0.000 2.202 164 M HA -0.182 4.311 4.480 0.022 0.000 0.262 164 M C 1.987 178.283 176.300 -0.008 0.000 1.063 164 M CA 1.826 57.119 55.300 -0.011 0.000 1.097 164 M CB -0.466 32.133 32.600 -0.002 0.000 1.382 164 M HN 0.072 nan 8.290 nan 0.000 0.413 165 E N 1.317 121.517 120.200 0.000 0.000 2.008 165 E HA -0.135 4.228 4.350 0.022 0.000 0.191 165 E C 1.860 178.464 176.600 0.006 0.000 0.986 165 E CA 1.277 57.683 56.400 0.010 0.000 0.807 165 E CB -0.493 29.218 29.700 0.020 0.000 0.766 165 E HN 0.682 nan 8.360 nan 0.000 0.450 166 N N 0.790 119.497 118.700 0.012 0.000 2.094 166 N HA -0.200 4.553 4.740 0.022 0.000 0.191 166 N C 1.813 177.308 175.510 -0.026 0.000 1.023 166 N CA 1.472 54.536 53.050 0.024 0.000 0.857 166 N CB -0.235 38.268 38.487 0.028 0.000 1.013 166 N HN 0.144 nan 8.380 nan 0.000 0.426 167 A N 1.688 124.475 122.820 -0.055 0.000 1.917 167 A HA -0.202 4.131 4.320 0.022 0.000 0.219 167 A C 2.116 179.604 177.584 -0.161 0.000 1.182 167 A CA 1.522 53.494 52.037 -0.108 0.000 0.633 167 A CB -0.746 18.199 19.000 -0.092 0.000 0.819 167 A HN 0.376 nan 8.150 nan 0.000 0.448 168 N N 0.131 118.757 118.700 -0.123 0.000 2.216 168 N HA -0.120 4.633 4.740 0.022 0.000 0.183 168 N C 1.682 177.060 175.510 -0.219 0.000 1.017 168 N CA 1.796 54.745 53.050 -0.169 0.000 0.861 168 N CB -0.077 38.393 38.487 -0.029 0.000 0.986 168 N HN 0.284 nan 8.380 nan 0.000 0.428 169 V N 1.579 121.419 119.914 -0.123 0.000 2.427 169 V HA -0.164 3.969 4.120 0.022 0.000 0.248 169 V C 2.568 178.450 176.094 -0.353 0.000 1.051 169 V CA 1.032 63.256 62.300 -0.127 0.000 1.048 169 V CB -0.626 31.249 31.823 0.087 0.000 0.666 169 V HN 0.219 nan 8.190 nan 0.000 0.456 170 L N 0.465 121.509 121.223 -0.299 0.000 2.083 170 L HA -0.120 4.233 4.340 0.022 0.000 0.209 170 L C 2.821 179.498 176.870 -0.321 0.000 1.083 170 L CA 1.506 56.154 54.840 -0.320 0.000 0.752 170 L CB -0.783 41.175 42.059 -0.168 0.000 0.899 170 L HN 0.362 nan 8.230 nan 0.000 0.433 171 A N -0.165 122.411 122.820 -0.407 0.000 1.877 171 A HA -0.183 4.150 4.320 0.022 0.000 0.216 171 A C 2.415 179.720 177.584 -0.464 0.000 1.186 171 A CA 1.247 52.966 52.037 -0.529 0.000 0.620 171 A CB -0.406 18.024 19.000 -0.949 0.000 0.822 171 A HN 0.245 nan 8.150 nan 0.000 0.443 172 R N -1.463 118.785 120.500 -0.421 0.000 2.082 172 R HA -0.195 4.157 4.340 0.022 0.000 0.234 172 R C 2.171 178.341 176.300 -0.218 0.000 1.136 172 R CA 1.931 57.912 56.100 -0.199 0.000 0.935 172 R CB -1.188 29.030 30.300 -0.136 0.000 0.842 172 R HN 0.758 nan 8.270 nan 0.000 0.430 173 Y N 1.375 121.363 120.300 -0.521 0.000 2.114 173 Y HA -0.270 4.292 4.550 0.021 0.000 0.282 173 Y C 2.212 177.926 175.900 -0.309 0.000 1.165 173 Y CA 1.449 59.203 58.100 -0.577 0.000 1.148 173 Y CB -0.670 37.053 38.460 -1.228 0.000 0.972 173 Y HN 0.091 nan 8.280 nan 0.000 0.504 174 A N -0.506 121.874 122.820 -0.732 0.000 1.877 174 A HA -0.197 4.136 4.320 0.022 0.000 0.216 174 A C 2.556 179.928 177.584 -0.353 0.000 1.186 174 A CA 1.993 53.625 52.037 -0.676 0.000 0.620 174 A CB -1.510 17.234 19.000 -0.426 0.000 0.822 174 A HN 0.540 nan 8.150 nan 0.000 0.443 175 S N -0.557 115.012 115.700 -0.218 0.000 2.370 175 S HA -0.136 4.347 4.470 0.022 0.000 0.226 175 S C 1.856 176.413 174.600 -0.073 0.000 1.033 175 S CA 1.545 59.694 58.200 -0.085 0.000 1.011 175 S CB -0.510 62.686 63.200 -0.006 0.000 0.852 175 S HN 0.498 nan 8.310 nan 0.000 0.457 176 I N 0.489 121.003 120.570 -0.093 0.000 2.202 176 I HA -0.200 3.983 4.170 0.022 0.000 0.242 176 I C 2.511 178.601 176.117 -0.046 0.000 1.091 176 I CA 0.745 62.020 61.300 -0.042 0.000 1.368 176 I CB -0.589 37.408 38.000 -0.004 0.000 1.058 176 I HN 0.400 nan 8.210 nan 0.000 0.410 177 C N 0.657 119.888 119.300 -0.116 0.000 2.388 177 C HA -0.226 4.247 4.460 0.022 0.000 0.277 177 C C 2.856 177.819 174.990 -0.045 0.000 1.210 177 C CA 1.079 60.046 59.018 -0.086 0.000 1.743 177 C CB -1.256 26.352 27.740 -0.220 0.000 2.047 177 C HN 0.523 nan 8.230 nan 0.000 0.458 178 Q N -0.159 119.603 119.800 -0.063 0.000 2.234 178 Q HA -0.215 4.138 4.340 0.022 0.000 0.206 178 Q C 2.281 178.278 176.000 -0.005 0.000 0.980 178 Q CA 1.136 56.930 55.803 -0.014 0.000 0.869 178 Q CB -0.259 28.482 28.738 0.005 0.000 0.912 178 Q HN 0.701 nan 8.270 nan 0.000 0.436 179 Q N 0.161 119.955 119.800 -0.009 0.000 2.230 179 Q HA -0.020 4.333 4.340 0.022 0.000 0.202 179 Q C 0.837 176.840 176.000 0.004 0.000 0.963 179 Q CA 0.784 56.586 55.803 -0.002 0.000 0.866 179 Q CB 0.097 28.835 28.738 0.000 0.000 0.931 179 Q HN 0.435 nan 8.270 nan 0.000 0.452 180 N N -0.185 118.522 118.700 0.011 0.000 2.321 180 N HA 0.104 4.857 4.740 0.022 0.000 0.242 180 N C 0.113 175.641 175.510 0.031 0.000 1.141 180 N CA 0.457 53.521 53.050 0.023 0.000 0.864 180 N CB 1.036 39.544 38.487 0.035 0.000 1.100 180 N HN 0.242 nan 8.380 nan 0.000 0.510 181 G N 1.553 110.367 108.800 0.024 0.000 2.273 181 G HA2 -0.265 3.708 3.960 0.022 0.000 0.280 181 G HA3 -0.265 3.708 3.960 0.022 0.000 0.280 181 G C -0.093 174.836 174.900 0.049 0.000 1.047 181 G CA 0.122 45.241 45.100 0.032 0.000 0.869 181 G HN 0.380 nan 8.290 nan 0.000 0.502 182 I N 0.025 120.623 120.570 0.048 0.000 2.466 182 I HA 0.261 4.443 4.170 0.022 0.000 0.289 182 I C 0.527 176.678 176.117 0.058 0.000 1.026 182 I CA -1.158 60.184 61.300 0.069 0.000 1.078 182 I CB 2.171 40.221 38.000 0.084 0.000 1.249 182 I HN -0.125 nan 8.210 nan 0.000 0.429 183 V N 9.089 129.061 119.914 0.096 0.000 2.446 183 V HA 0.118 4.251 4.120 0.022 0.000 0.276 183 V C -1.892 174.253 176.094 0.085 0.000 1.030 183 V CA -0.924 61.417 62.300 0.068 0.000 1.033 183 V CB 0.495 32.354 31.823 0.060 0.000 0.993 183 V HN 0.524 nan 8.190 nan 0.000 0.477 184 P HA 0.368 nan 4.420 nan 0.000 0.293 184 P C -0.594 176.735 177.300 0.047 0.000 1.313 184 P CA -0.298 62.765 63.100 -0.061 0.000 0.787 184 P CB 1.045 32.482 31.700 -0.439 0.000 0.910 185 I N 4.116 124.815 120.570 0.215 0.000 2.312 185 I HA 0.168 4.350 4.170 0.022 0.000 0.291 185 I C 0.460 176.711 176.117 0.224 0.000 1.031 185 I CA -0.843 60.545 61.300 0.147 0.000 1.293 185 I CB 1.379 39.476 38.000 0.162 0.000 1.403 185 I HN 0.028 nan 8.210 nan 0.000 0.484 186 V N 6.763 126.741 119.914 0.106 0.000 2.432 186 V HA 0.148 4.281 4.120 0.022 0.000 0.275 186 V C 0.411 176.532 176.094 0.045 0.000 1.043 186 V CA -0.367 61.998 62.300 0.108 0.000 0.925 186 V CB 1.319 33.121 31.823 -0.035 0.000 0.985 186 V HN 0.715 nan 8.190 nan 0.000 0.466 187 E N 6.911 127.163 120.200 0.086 0.000 2.546 187 E HA 0.336 4.699 4.350 0.022 0.000 0.227 187 E C -2.603 174.017 176.600 0.033 0.000 1.009 187 E CA -1.902 54.526 56.400 0.048 0.000 0.813 187 E CB 1.379 31.118 29.700 0.065 0.000 1.269 187 E HN 0.460 nan 8.360 nan 0.000 0.432 188 P HA 0.101 nan 4.420 nan 0.000 0.241 188 P C -0.963 176.333 177.300 -0.007 0.000 1.780 188 P CA -0.077 63.015 63.100 -0.014 0.000 1.111 188 P CB 0.132 31.802 31.700 -0.051 0.000 1.852 189 E N 3.797 123.999 120.200 0.004 0.000 1.865 189 E HA 0.127 4.490 4.350 0.022 0.000 0.269 189 E C -0.285 176.312 176.600 -0.006 0.000 1.177 189 E CA -0.430 55.974 56.400 0.006 0.000 0.932 189 E CB 0.045 29.751 29.700 0.011 0.000 1.066 189 E HN 0.386 nan 8.360 nan 0.000 0.405 190 I N 6.227 126.792 120.570 -0.009 0.000 2.406 190 I HA 0.026 4.209 4.170 0.022 0.000 0.293 190 I C 0.518 176.618 176.117 -0.027 0.000 1.101 190 I CA -0.228 61.056 61.300 -0.026 0.000 1.334 190 I CB 0.251 38.234 38.000 -0.029 0.000 1.421 190 I HN 0.359 nan 8.210 nan 0.000 0.513 191 L N 9.344 130.544 121.223 -0.039 0.000 2.499 191 L HA 0.100 4.453 4.340 0.022 0.000 0.273 191 L C -1.127 175.706 176.870 -0.061 0.000 1.195 191 L CA -1.148 53.662 54.840 -0.051 0.000 0.882 191 L CB 0.142 42.174 42.059 -0.045 0.000 1.133 191 L HN 0.450 nan 8.230 nan 0.000 0.483 192 P HA 0.029 nan 4.420 nan 0.000 0.256 192 P C -0.468 176.652 177.300 -0.300 0.000 1.335 192 P CA -0.116 62.840 63.100 -0.239 0.000 0.808 192 P CB 0.008 31.371 31.700 -0.562 0.000 1.305 193 D N 0.726 121.062 120.400 -0.105 0.000 2.351 193 D HA 0.470 5.123 4.640 0.022 0.000 0.251 193 D C 1.244 177.602 176.300 0.096 0.000 1.137 193 D CA 1.132 55.110 54.000 -0.036 0.000 0.879 193 D CB 0.438 41.229 40.800 -0.015 0.000 1.181 193 D HN 0.204 nan 8.370 nan 0.000 0.448 194 G N 1.864 110.684 108.800 0.033 0.000 2.371 194 G HA2 -0.043 3.930 3.960 0.022 0.000 0.663 194 G HA3 -0.043 3.930 3.960 0.022 0.000 0.663 194 G C -0.907 173.960 174.900 -0.055 0.000 1.311 194 G CA -0.472 44.673 45.100 0.075 0.000 0.985 194 G HN 0.546 nan 8.290 nan 0.000 0.566 195 D N -0.208 120.183 120.400 -0.016 0.000 2.738 195 D HA 0.088 4.741 4.640 0.022 0.000 0.246 195 D C 0.414 176.684 176.300 -0.049 0.000 1.270 195 D CA -0.268 53.674 54.000 -0.097 0.000 0.833 195 D CB -0.471 40.302 40.800 -0.045 0.000 1.040 195 D HN 0.754 nan 8.370 nan 0.000 0.487 196 H N 0.214 119.265 119.070 -0.030 0.000 2.610 196 H HA 0.164 4.733 4.556 0.021 0.000 0.336 196 H C 0.383 175.715 175.328 0.006 0.000 1.087 196 H CA -0.495 55.547 56.048 -0.010 0.000 1.405 196 H CB 1.137 30.887 29.762 -0.019 0.000 1.460 196 H HN 0.078 nan 8.280 nan 0.000 0.538 197 D N 2.561 123.022 120.400 0.103 0.000 2.372 197 D HA -0.120 4.533 4.640 0.022 0.000 0.243 197 D C 1.273 177.589 176.300 0.026 0.000 1.297 197 D CA -0.690 53.376 54.000 0.110 0.000 0.958 197 D CB 1.282 42.186 40.800 0.173 0.000 1.114 197 D HN 0.431 nan 8.370 nan 0.000 0.496 198 L N -0.053 121.115 121.223 -0.092 0.000 2.056 198 L HA -0.166 4.187 4.340 0.022 0.000 0.207 198 L C 2.215 179.071 176.870 -0.024 0.000 1.078 198 L CA 1.722 56.421 54.840 -0.236 0.000 0.749 198 L CB -0.645 41.094 42.059 -0.533 0.000 0.901 198 L HN 0.253 nan 8.230 nan 0.000 0.433 199 K N -0.370 120.060 120.400 0.050 0.000 2.026 199 K HA -0.202 4.131 4.320 0.022 0.000 0.208 199 K C 2.257 178.919 176.600 0.103 0.000 1.048 199 K CA 1.420 57.753 56.287 0.077 0.000 0.929 199 K CB -0.596 31.948 32.500 0.073 0.000 0.713 199 K HN 0.178 nan 8.250 nan 0.000 0.439 200 R N 1.310 121.870 120.500 0.101 0.000 2.096 200 R HA -0.149 4.204 4.340 0.022 0.000 0.240 200 R C 2.469 178.848 176.300 0.131 0.000 1.139 200 R CA 1.972 58.140 56.100 0.113 0.000 0.952 200 R CB -1.245 29.124 30.300 0.115 0.000 0.854 200 R HN 0.356 nan 8.270 nan 0.000 0.436 201 C N 0.149 119.533 119.300 0.141 0.000 2.440 201 C HA -0.006 4.467 4.460 0.022 0.000 0.278 201 C C 2.638 177.676 174.990 0.079 0.000 1.295 201 C CA 1.160 60.239 59.018 0.103 0.000 1.738 201 C CB -0.952 26.890 27.740 0.170 0.000 1.987 201 C HN 0.678 nan 8.230 nan 0.000 0.492 202 Q N -1.295 118.560 119.800 0.092 0.000 2.084 202 Q HA -0.223 4.130 4.340 0.022 0.000 0.202 202 Q C 2.054 178.123 176.000 0.116 0.000 0.978 202 Q CA 2.011 57.868 55.803 0.089 0.000 0.844 202 Q CB -0.466 28.325 28.738 0.088 0.000 0.898 202 Q HN 0.864 nan 8.270 nan 0.000 0.426 203 Y N 0.537 120.848 120.300 0.017 0.000 2.070 203 Y HA -0.264 4.298 4.550 0.020 0.000 0.280 203 Y C 2.122 178.025 175.900 0.006 0.000 1.148 203 Y CA 1.738 59.847 58.100 0.015 0.000 1.125 203 Y CB -0.567 37.901 38.460 0.013 0.000 0.975 203 Y HN -0.083 nan 8.280 nan 0.000 0.492 204 V N -0.552 119.380 119.914 0.030 0.000 2.332 204 V HA -0.371 3.762 4.120 0.022 0.000 0.248 204 V C 2.322 178.364 176.094 -0.086 0.000 1.055 204 V CA 2.480 64.737 62.300 -0.072 0.000 1.038 204 V CB -1.270 30.533 31.823 -0.033 0.000 0.651 204 V HN 0.482 nan 8.190 nan 0.000 0.450 205 T N -0.656 113.877 114.554 -0.035 0.000 2.746 205 T HA -0.224 4.138 4.350 0.022 0.000 0.267 205 T C 1.861 176.541 174.700 -0.033 0.000 1.039 205 T CA 1.794 63.882 62.100 -0.021 0.000 1.142 205 T CB -0.245 68.633 68.868 0.017 0.000 0.866 205 T HN 0.581 nan 8.240 nan 0.000 0.444 206 E N 0.264 120.437 120.200 -0.045 0.000 2.153 206 E HA -0.120 4.243 4.350 0.022 0.000 0.194 206 E C 2.358 178.902 176.600 -0.092 0.000 0.988 206 E CA 0.765 57.136 56.400 -0.048 0.000 0.811 206 E CB 0.130 29.805 29.700 -0.042 0.000 0.746 206 E HN 0.200 nan 8.360 nan 0.000 0.466 207 K N 0.200 120.494 120.400 -0.176 0.000 1.991 207 K HA -0.059 4.274 4.320 0.022 0.000 0.207 207 K C 2.239 178.780 176.600 -0.099 0.000 1.045 207 K CA 0.725 56.903 56.287 -0.183 0.000 0.937 207 K CB -0.823 31.504 32.500 -0.288 0.000 0.720 207 K HN 0.047 nan 8.250 nan 0.000 0.438 208 V N 2.329 122.191 119.914 -0.087 0.000 2.324 208 V HA -0.230 3.903 4.120 0.022 0.000 0.250 208 V C 2.507 178.569 176.094 -0.052 0.000 1.060 208 V CA 1.539 63.801 62.300 -0.063 0.000 1.042 208 V CB -0.509 31.281 31.823 -0.055 0.000 0.650 208 V HN 0.194 nan 8.190 nan 0.000 0.450 209 L N -0.162 121.044 121.223 -0.028 0.000 2.056 209 L HA -0.110 4.243 4.340 0.022 0.000 0.207 209 L C 2.706 179.624 176.870 0.080 0.000 1.078 209 L CA 1.434 56.286 54.840 0.020 0.000 0.749 209 L CB -0.726 41.376 42.059 0.071 0.000 0.901 209 L HN 0.364 nan 8.230 nan 0.000 0.433 210 A N -0.109 122.742 122.820 0.050 0.000 2.019 210 A HA -0.156 4.177 4.320 0.022 0.000 0.219 210 A C 2.458 180.065 177.584 0.038 0.000 1.164 210 A CA 1.692 53.766 52.037 0.062 0.000 0.644 210 A CB -0.508 18.501 19.000 0.014 0.000 0.805 210 A HN 0.429 nan 8.150 nan 0.000 0.449 211 A N -0.637 122.177 122.820 -0.010 0.000 1.872 211 A HA 0.083 4.416 4.320 0.022 0.000 0.214 211 A C 2.183 179.730 177.584 -0.062 0.000 1.187 211 A CA 1.463 53.483 52.037 -0.029 0.000 0.614 211 A CB -0.937 18.038 19.000 -0.042 0.000 0.826 211 A HN 0.350 nan 8.150 nan 0.000 0.442 212 V N -1.212 118.630 119.914 -0.121 0.000 2.282 212 V HA -0.325 3.808 4.120 0.022 0.000 0.249 212 V C 2.349 178.241 176.094 -0.338 0.000 1.057 212 V CA 2.145 64.292 62.300 -0.255 0.000 1.032 212 V CB -1.069 30.538 31.823 -0.359 0.000 0.645 212 V HN 0.689 nan 8.190 nan 0.000 0.447 213 Y N -0.286 119.980 120.300 -0.056 0.000 2.509 213 Y HA -0.146 4.417 4.550 0.022 0.000 0.293 213 Y C 2.406 178.288 175.900 -0.029 0.000 1.133 213 Y CA 1.470 59.542 58.100 -0.046 0.000 1.283 213 Y CB -0.018 38.418 38.460 -0.041 0.000 1.001 213 Y HN 0.159 nan 8.280 nan 0.000 0.555 214 K N 0.457 120.895 120.400 0.064 0.000 2.211 214 K HA 0.083 4.416 4.320 0.022 0.000 0.201 214 K C 2.055 178.667 176.600 0.020 0.000 1.052 214 K CA 1.010 57.325 56.287 0.048 0.000 0.973 214 K CB -0.349 32.172 32.500 0.034 0.000 0.766 214 K HN 0.100 nan 8.250 nan 0.000 0.466 215 A N 1.055 123.857 122.820 -0.029 0.000 1.877 215 A HA -0.100 4.233 4.320 0.022 0.000 0.216 215 A C 2.114 179.669 177.584 -0.048 0.000 1.186 215 A CA 1.665 53.673 52.037 -0.049 0.000 0.620 215 A CB -0.823 18.085 19.000 -0.154 0.000 0.822 215 A HN 0.296 nan 8.150 nan 0.000 0.443 216 L N -0.692 120.468 121.223 -0.105 0.000 2.131 216 L HA -0.149 4.203 4.340 0.022 0.000 0.210 216 L C 2.825 179.706 176.870 0.018 0.000 1.092 216 L CA 1.437 56.232 54.840 -0.076 0.000 0.759 216 L CB -0.530 41.472 42.059 -0.096 0.000 0.903 216 L HN 0.473 nan 8.230 nan 0.000 0.435 217 S N -0.397 115.329 115.700 0.043 0.000 2.383 217 S HA -0.165 4.318 4.470 0.022 0.000 0.227 217 S C 1.595 176.198 174.600 0.004 0.000 1.026 217 S CA 1.267 59.501 58.200 0.058 0.000 0.981 217 S CB -0.139 63.103 63.200 0.070 0.000 0.818 217 S HN 0.409 nan 8.310 nan 0.000 0.472 218 D N 0.652 121.050 120.400 -0.004 0.000 2.097 218 D HA -0.064 4.589 4.640 0.022 0.000 0.197 218 D C 1.293 177.360 176.300 -0.388 0.000 0.984 218 D CA 1.113 55.047 54.000 -0.110 0.000 0.826 218 D CB -0.621 40.178 40.800 -0.002 0.000 0.973 218 D HN 0.619 nan 8.370 nan 0.000 0.460 219 H N 0.423 119.299 119.070 -0.324 0.000 2.556 219 H HA 0.004 4.573 4.556 0.022 0.000 0.273 219 H C -0.093 175.069 175.328 -0.277 0.000 1.030 219 H CA 0.150 55.995 56.048 -0.338 0.000 1.156 219 H CB -0.144 29.515 29.762 -0.171 0.000 1.326 219 H HN 0.305 nan 8.280 nan 0.000 0.609 220 H N -1.184 117.945 119.070 0.099 0.000 2.672 220 H HA -0.155 4.414 4.556 0.021 0.000 0.325 220 H C -0.184 175.191 175.328 0.078 0.000 1.158 220 H CA 0.279 56.372 56.048 0.075 0.000 1.134 220 H CB -2.345 27.452 29.762 0.057 0.000 1.553 220 H HN 0.272 nan 8.280 nan 0.000 0.419 221 I N 0.951 121.604 120.570 0.138 0.000 2.396 221 I HA 0.051 4.234 4.170 0.022 0.000 0.292 221 I C 0.696 176.905 176.117 0.153 0.000 0.999 221 I CA -0.610 60.753 61.300 0.104 0.000 1.310 221 I CB 0.451 38.457 38.000 0.010 0.000 1.404 221 I HN 0.224 nan 8.210 nan 0.000 0.496 222 Y N 7.011 127.320 120.300 0.015 0.000 2.640 222 Y HA 0.183 4.747 4.550 0.023 0.000 0.355 222 Y C 0.883 176.786 175.900 0.005 0.000 1.088 222 Y CA -0.102 58.006 58.100 0.013 0.000 1.443 222 Y CB 0.116 38.577 38.460 0.002 0.000 1.224 222 Y HN 0.587 nan 8.280 nan 0.000 0.516 223 L N 2.953 124.072 121.223 -0.174 0.000 2.043 223 L HA -0.269 4.084 4.340 0.022 0.000 0.212 223 L C 1.594 178.250 176.870 -0.357 0.000 1.075 223 L CA 1.745 56.471 54.840 -0.189 0.000 0.752 223 L CB -0.196 41.816 42.059 -0.077 0.000 0.891 223 L HN 0.499 nan 8.230 nan 0.000 0.432 224 E N -0.091 119.700 120.200 -0.681 0.000 2.510 224 E HA -0.088 4.275 4.350 0.022 0.000 0.202 224 E C 1.457 177.746 176.600 -0.518 0.000 1.072 224 E CA 0.789 56.832 56.400 -0.596 0.000 0.883 224 E CB -0.187 29.156 29.700 -0.595 0.000 0.818 224 E HN 0.435 nan 8.360 nan 0.000 0.548 225 G N 0.421 108.944 108.800 -0.463 0.000 3.899 225 G HA2 0.127 4.100 3.960 0.022 0.000 0.293 225 G HA3 0.127 4.100 3.960 0.022 0.000 0.293 225 G C 0.025 174.861 174.900 -0.106 0.000 1.054 225 G CA 0.114 45.137 45.100 -0.128 0.000 0.846 225 G HN 0.218 nan 8.290 nan 0.000 0.525 226 T N -1.971 112.491 114.554 -0.153 0.000 2.887 226 T HA 0.790 5.153 4.350 0.022 0.000 0.292 226 T C -1.006 173.616 174.700 -0.130 0.000 1.087 226 T CA -0.838 61.193 62.100 -0.116 0.000 1.009 226 T CB 2.368 71.179 68.868 -0.095 0.000 1.203 226 T HN -0.019 nan 8.240 nan 0.000 0.518 227 L N 1.448 122.603 121.223 -0.113 0.000 2.470 227 L HA 0.536 4.889 4.340 0.022 0.000 0.268 227 L C -1.208 175.586 176.870 -0.127 0.000 0.964 227 L CA -1.143 53.611 54.840 -0.144 0.000 0.839 227 L CB 2.154 44.107 42.059 -0.177 0.000 1.276 227 L HN 0.616 nan 8.230 nan 0.000 0.403 228 L N 3.442 124.562 121.223 -0.172 0.000 2.375 228 L HA 0.504 4.857 4.340 0.022 0.000 0.271 228 L C -0.193 176.548 176.870 -0.215 0.000 1.107 228 L CA 0.354 55.088 54.840 -0.178 0.000 0.806 228 L CB 1.263 43.195 42.059 -0.211 0.000 1.146 228 L HN 0.736 nan 8.230 nan 0.000 0.447 229 M N 7.568 127.078 119.600 -0.151 0.000 2.389 229 M HA 0.437 4.930 4.480 0.022 0.000 0.206 229 M C -2.718 173.530 176.300 -0.086 0.000 0.976 229 M CA -1.533 53.693 55.300 -0.123 0.000 0.648 229 M CB 0.883 33.463 32.600 -0.033 0.000 1.474 229 M HN 0.409 nan 8.290 nan 0.000 0.398 230 P HA 0.310 nan 4.420 nan 0.000 0.283 230 P C -1.124 176.229 177.300 0.089 0.000 1.278 230 P CA -0.530 62.544 63.100 -0.043 0.000 0.834 230 P CB 0.978 32.626 31.700 -0.086 0.000 1.150 231 N N 0.365 119.131 118.700 0.109 0.000 2.524 231 N HA 0.250 5.003 4.740 0.022 0.000 0.283 231 N C 0.131 175.769 175.510 0.214 0.000 1.142 231 N CA -0.326 52.815 53.050 0.152 0.000 0.984 231 N CB 0.116 38.651 38.487 0.079 0.000 1.155 231 N HN 0.363 nan 8.380 nan 0.000 0.467 232 M N 0.966 120.698 119.600 0.220 0.000 2.243 232 M HA 0.072 4.565 4.480 0.022 0.000 0.341 232 M C 0.177 176.525 176.300 0.081 0.000 1.130 232 M CA -0.398 54.994 55.300 0.152 0.000 1.162 232 M CB 0.712 33.321 32.600 0.015 0.000 1.497 232 M HN 0.097 nan 8.290 nan 0.000 0.456 233 V N 3.065 123.015 119.914 0.061 0.000 2.324 233 V HA 0.048 4.181 4.120 0.022 0.000 0.244 233 V C 0.515 176.590 176.094 -0.032 0.000 1.144 233 V CA 0.045 62.360 62.300 0.025 0.000 1.158 233 V CB -1.426 30.415 31.823 0.029 0.000 1.254 233 V HN 0.934 nan 8.190 nan 0.000 0.492 234 T N 3.503 118.036 114.554 -0.036 0.000 2.912 234 T HA 0.621 4.984 4.350 0.022 0.000 0.288 234 T C -2.648 171.968 174.700 -0.140 0.000 1.030 234 T CA -2.369 59.678 62.100 -0.089 0.000 1.020 234 T CB 2.240 71.094 68.868 -0.024 0.000 1.056 234 T HN 0.324 nan 8.240 nan 0.000 0.480 235 P HA 0.188 nan 4.420 nan 0.000 0.267 235 P C 0.670 177.786 177.300 -0.307 0.000 1.200 235 P CA 0.020 62.951 63.100 -0.281 0.000 0.772 235 P CB 0.080 31.625 31.700 -0.260 0.000 0.855 236 G N 1.332 109.717 108.800 -0.692 0.000 2.265 236 G HA2 -0.109 3.864 3.960 0.022 0.000 0.240 236 G HA3 -0.109 3.864 3.960 0.022 0.000 0.240 236 G C 0.801 175.487 174.900 -0.356 0.000 1.270 236 G CA -0.176 44.343 45.100 -0.968 0.000 0.901 236 G HN 0.605 nan 8.290 nan 0.000 0.507 237 H N 1.441 120.327 119.070 -0.306 0.000 2.550 237 H HA -0.116 4.452 4.556 0.020 0.000 0.292 237 H C 1.989 177.060 175.328 -0.429 0.000 1.072 237 H CA 0.664 56.551 56.048 -0.268 0.000 1.217 237 H CB 0.324 29.977 29.762 -0.181 0.000 1.355 237 H HN 0.537 nan 8.280 nan 0.000 0.586 238 A N -0.012 122.572 122.820 -0.392 0.000 2.609 238 A HA 0.156 4.489 4.320 0.022 0.000 0.286 238 A C 0.224 177.522 177.584 -0.478 0.000 1.138 238 A CA -0.436 51.108 52.037 -0.821 0.000 0.960 238 A CB -0.140 18.424 19.000 -0.727 0.000 1.208 238 A HN 0.351 nan 8.150 nan 0.000 0.541 239 C N 1.731 120.879 119.300 -0.254 0.000 2.644 239 C HA 0.429 4.902 4.460 0.022 0.000 0.417 239 C C 1.818 176.806 174.990 -0.004 0.000 1.304 239 C CA 0.988 59.955 59.018 -0.085 0.000 2.035 239 C CB 0.066 27.790 27.740 -0.026 0.000 2.673 239 C HN 0.622 nan 8.230 nan 0.000 0.602 240 T N 2.134 116.710 114.554 0.037 0.000 3.273 240 T HA 0.171 4.534 4.350 0.022 0.000 0.254 240 T C -0.046 174.694 174.700 0.067 0.000 1.002 240 T CA 0.053 62.191 62.100 0.063 0.000 0.913 240 T CB -0.282 68.574 68.868 -0.020 0.000 1.056 240 T HN 0.826 nan 8.240 nan 0.000 0.576 241 Q N 1.528 121.351 119.800 0.039 0.000 2.316 241 Q HA 0.386 4.739 4.340 0.022 0.000 0.264 241 Q C -0.692 175.204 176.000 -0.175 0.000 0.987 241 Q CA -0.868 54.875 55.803 -0.100 0.000 0.852 241 Q CB 1.394 30.025 28.738 -0.178 0.000 1.287 241 Q HN 0.258 nan 8.270 nan 0.000 0.448 242 K N 3.335 123.592 120.400 -0.238 0.000 2.276 242 K HA 0.206 4.539 4.320 0.022 0.000 0.283 242 K C -1.582 174.810 176.600 -0.346 0.000 1.044 242 K CA -0.011 56.172 56.287 -0.173 0.000 0.944 242 K CB 0.471 32.908 32.500 -0.105 0.000 1.012 242 K HN 0.544 nan 8.250 nan 0.000 0.472 243 Y N 0.660 120.929 120.300 -0.052 0.000 2.499 243 Y HA 0.186 4.746 4.550 0.018 0.000 0.347 243 Y C 0.149 175.972 175.900 -0.128 0.000 0.987 243 Y CA -0.746 57.315 58.100 -0.065 0.000 1.044 243 Y CB 2.220 40.650 38.460 -0.050 0.000 1.245 243 Y HN 0.633 nan 8.280 nan 0.000 0.461 244 S N 0.349 116.081 115.700 0.054 0.000 2.617 244 S HA 0.260 4.743 4.470 0.022 0.000 0.283 244 S C 0.456 175.011 174.600 -0.075 0.000 1.189 244 S CA -0.782 57.367 58.200 -0.086 0.000 1.036 244 S CB 0.807 63.998 63.200 -0.015 0.000 1.014 244 S HN 0.763 nan 8.310 nan 0.000 0.522 245 H N 1.187 120.292 119.070 0.059 0.000 2.492 245 H HA -0.090 4.476 4.556 0.017 0.000 0.296 245 H C 1.273 176.621 175.328 0.033 0.000 1.095 245 H CA 1.937 58.008 56.048 0.038 0.000 1.281 245 H CB -0.144 29.637 29.762 0.032 0.000 1.374 245 H HN 0.739 nan 8.280 nan 0.000 0.545 246 E N 0.673 120.952 120.200 0.132 0.000 2.158 246 E HA -0.067 4.296 4.350 0.022 0.000 0.191 246 E C 2.157 178.802 176.600 0.076 0.000 0.982 246 E CA 0.526 56.982 56.400 0.093 0.000 0.823 246 E CB 0.080 29.827 29.700 0.078 0.000 0.766 246 E HN 0.574 nan 8.360 nan 0.000 0.468 247 E N 0.331 120.580 120.200 0.082 0.000 2.046 247 E HA -0.132 4.231 4.350 0.022 0.000 0.190 247 E C 2.246 178.870 176.600 0.040 0.000 0.982 247 E CA 1.084 57.537 56.400 0.089 0.000 0.800 247 E CB -0.240 29.566 29.700 0.177 0.000 0.756 247 E HN 0.361 nan 8.360 nan 0.000 0.449 248 I N -0.233 120.346 120.570 0.016 0.000 2.286 248 I HA -0.175 4.008 4.170 0.022 0.000 0.248 248 I C 2.273 178.387 176.117 -0.006 0.000 1.115 248 I CA 1.712 62.995 61.300 -0.028 0.000 1.392 248 I CB -0.233 37.752 38.000 -0.025 0.000 1.065 248 I HN -0.057 nan 8.210 nan 0.000 0.418 249 A N 0.696 123.527 122.820 0.018 0.000 1.877 249 A HA -0.162 4.171 4.320 0.022 0.000 0.216 249 A C 2.351 179.954 177.584 0.032 0.000 1.186 249 A CA 2.304 54.346 52.037 0.009 0.000 0.620 249 A CB -0.825 18.193 19.000 0.030 0.000 0.822 249 A HN 0.606 nan 8.150 nan 0.000 0.443 250 M N 0.299 119.927 119.600 0.046 0.000 2.086 250 M HA 0.001 4.494 4.480 0.022 0.000 0.261 250 M C 2.156 178.493 176.300 0.062 0.000 1.067 250 M CA 1.877 57.211 55.300 0.058 0.000 1.116 250 M CB -0.682 31.953 32.600 0.058 0.000 1.348 250 M HN 0.351 nan 8.290 nan 0.000 0.407 251 A N -1.410 121.439 122.820 0.048 0.000 1.972 251 A HA -0.136 4.197 4.320 0.022 0.000 0.219 251 A C 2.181 179.803 177.584 0.063 0.000 1.169 251 A CA 2.218 54.283 52.037 0.047 0.000 0.635 251 A CB -1.327 17.682 19.000 0.014 0.000 0.810 251 A HN 0.592 nan 8.150 nan 0.000 0.446 252 T N -0.638 113.951 114.554 0.059 0.000 2.857 252 T HA -0.060 4.303 4.350 0.022 0.000 0.266 252 T C 1.854 176.649 174.700 0.158 0.000 1.048 252 T CA 1.444 63.601 62.100 0.096 0.000 1.139 252 T CB -0.245 68.645 68.868 0.037 0.000 0.874 252 T HN 0.165 nan 8.240 nan 0.000 0.455 253 V N 1.636 121.639 119.914 0.148 0.000 2.453 253 V HA -0.145 3.988 4.120 0.022 0.000 0.247 253 V C 2.761 178.978 176.094 0.205 0.000 1.048 253 V CA 1.792 64.221 62.300 0.214 0.000 1.049 253 V CB -1.097 30.830 31.823 0.173 0.000 0.672 253 V HN 0.506 nan 8.190 nan 0.000 0.457 254 T N 0.712 115.350 114.554 0.141 0.000 2.674 254 T HA -0.179 4.183 4.350 0.022 0.000 0.265 254 T C 2.123 176.898 174.700 0.126 0.000 1.039 254 T CA 1.728 63.901 62.100 0.122 0.000 1.150 254 T CB -0.496 68.426 68.868 0.091 0.000 0.864 254 T HN 0.557 nan 8.240 nan 0.000 0.427 255 A N 1.266 124.154 122.820 0.113 0.000 1.908 255 A HA -0.048 4.285 4.320 0.022 0.000 0.218 255 A C 2.331 179.971 177.584 0.093 0.000 1.181 255 A CA 1.393 53.484 52.037 0.091 0.000 0.627 255 A CB -0.914 18.133 19.000 0.078 0.000 0.818 255 A HN 0.489 nan 8.150 nan 0.000 0.445 256 L N -1.321 119.973 121.223 0.118 0.000 2.056 256 L HA -0.150 4.203 4.340 0.022 0.000 0.207 256 L C 2.808 179.826 176.870 0.246 0.000 1.078 256 L CA 1.312 56.186 54.840 0.057 0.000 0.749 256 L CB -0.511 41.508 42.059 -0.067 0.000 0.901 256 L HN 0.332 nan 8.230 nan 0.000 0.433 257 R N 0.035 120.764 120.500 0.382 0.000 2.152 257 R HA -0.126 4.226 4.340 0.022 0.000 0.232 257 R C 2.254 178.666 176.300 0.186 0.000 1.117 257 R CA 1.073 57.379 56.100 0.343 0.000 0.981 257 R CB -0.231 30.185 30.300 0.194 0.000 0.870 257 R HN 0.382 nan 8.270 nan 0.000 0.451 258 R N -0.466 120.113 120.500 0.131 0.000 2.275 258 R HA -0.008 4.345 4.340 0.022 0.000 0.199 258 R C 1.591 177.923 176.300 0.053 0.000 0.989 258 R CA 1.497 57.644 56.100 0.078 0.000 1.016 258 R CB 0.341 30.681 30.300 0.067 0.000 0.918 258 R HN 0.339 nan 8.270 nan 0.000 0.473 259 T N -4.126 110.456 114.554 0.047 0.000 3.057 259 T HA 0.159 4.522 4.350 0.022 0.000 0.254 259 T C 0.576 175.193 174.700 -0.138 0.000 0.965 259 T CA -0.297 61.808 62.100 0.009 0.000 0.978 259 T CB 0.190 69.092 68.868 0.057 0.000 1.169 259 T HN -0.185 nan 8.240 nan 0.000 0.489 260 V N 5.738 125.552 119.914 -0.168 0.000 2.389 260 V HA 0.377 4.510 4.120 0.022 0.000 0.264 260 V C -2.210 173.829 176.094 -0.092 0.000 1.049 260 V CA -2.051 59.977 62.300 -0.454 0.000 0.932 260 V CB 0.474 31.947 31.823 -0.584 0.000 1.011 260 V HN 0.373 nan 8.190 nan 0.000 0.475 261 P HA 0.180 nan 4.420 nan 0.000 0.271 261 P C -1.975 175.425 177.300 0.167 0.000 1.218 261 P CA -1.640 61.434 63.100 -0.043 0.000 0.780 261 P CB 0.728 32.339 31.700 -0.149 0.000 0.901 262 P HA -0.199 nan 4.420 nan 0.000 0.219 262 P C 1.167 178.521 177.300 0.090 0.000 1.144 262 P CA 1.472 64.587 63.100 0.025 0.000 0.806 262 P CB -0.390 31.248 31.700 -0.105 0.000 0.771 263 A N -0.257 122.593 122.820 0.049 0.000 2.168 263 A HA 0.048 4.381 4.320 0.022 0.000 0.215 263 A C 1.213 178.798 177.584 0.002 0.000 1.152 263 A CA 0.326 52.366 52.037 0.005 0.000 0.716 263 A CB -0.821 18.157 19.000 -0.038 0.000 0.794 263 A HN 0.093 nan 8.150 nan 0.000 0.465 264 V N 1.678 121.639 119.914 0.079 0.000 2.397 264 V HA 0.019 4.152 4.120 0.022 0.000 0.262 264 V C 1.577 177.715 176.094 0.073 0.000 1.047 264 V CA 0.611 62.920 62.300 0.015 0.000 1.003 264 V CB 0.051 31.817 31.823 -0.094 0.000 1.037 264 V HN 0.591 nan 8.190 nan 0.000 0.480 265 T N 3.738 118.266 114.554 -0.044 0.000 2.680 265 T HA -0.083 4.280 4.350 0.022 0.000 0.268 265 T C 0.841 175.554 174.700 0.021 0.000 1.033 265 T CA 1.710 63.778 62.100 -0.055 0.000 1.152 265 T CB -0.103 68.602 68.868 -0.272 0.000 0.859 265 T HN 0.988 nan 8.240 nan 0.000 0.452 266 G N -0.764 108.007 108.800 -0.048 0.000 2.596 266 G HA2 0.464 4.437 3.960 0.022 0.000 0.296 266 G HA3 0.464 4.437 3.960 0.022 0.000 0.296 266 G C -1.865 172.911 174.900 -0.207 0.000 1.513 266 G CA -0.879 44.188 45.100 -0.055 0.000 0.851 266 G HN 0.117 nan 8.290 nan 0.000 0.548 267 V N 1.525 121.275 119.914 -0.274 0.000 2.350 267 V HA 0.570 4.703 4.120 0.022 0.000 0.276 267 V C 0.508 176.314 176.094 -0.481 0.000 1.028 267 V CA -0.225 61.772 62.300 -0.505 0.000 0.860 267 V CB 1.259 32.608 31.823 -0.791 0.000 0.990 267 V HN 1.019 nan 8.190 nan 0.000 0.453 268 T N 2.356 116.662 114.554 -0.413 0.000 3.145 268 T HA 0.566 4.928 4.350 0.022 0.000 0.362 268 T C -0.301 174.283 174.700 -0.194 0.000 1.340 268 T CA -0.407 61.535 62.100 -0.265 0.000 1.069 268 T CB -0.497 68.236 68.868 -0.225 0.000 1.129 268 T HN 0.160 nan 8.240 nan 0.000 0.585 269 F N 2.695 122.647 119.950 0.004 0.000 2.539 269 F HA 0.424 4.968 4.527 0.029 0.000 0.340 269 F C 0.622 176.554 175.800 0.221 0.000 1.185 269 F CA -1.039 57.021 58.000 0.099 0.000 1.333 269 F CB 0.276 39.365 39.000 0.148 0.000 1.152 269 F HN 0.424 nan 8.300 nan 0.000 0.602 270 L N -1.534 119.968 121.223 0.464 0.000 2.303 270 L HA 0.639 4.992 4.340 0.022 0.000 0.266 270 L C -0.361 176.719 176.870 0.351 0.000 1.011 270 L CA -1.386 53.733 54.840 0.465 0.000 0.818 270 L CB 0.833 43.043 42.059 0.251 0.000 1.326 270 L HN 0.343 nan 8.230 nan 0.000 0.435 271 S N 0.401 116.173 115.700 0.120 0.000 2.429 271 S HA 0.402 4.885 4.470 0.022 0.000 0.292 271 S C 0.898 175.496 174.600 -0.002 0.000 1.183 271 S CA -0.117 57.995 58.200 -0.147 0.000 1.088 271 S CB 0.119 63.117 63.200 -0.336 0.000 1.018 271 S HN 1.009 nan 8.310 nan 0.000 0.511 272 G N 1.883 110.705 108.800 0.036 0.000 3.197 272 G HA2 0.416 4.389 3.960 0.022 0.000 0.257 272 G HA3 0.416 4.389 3.960 0.022 0.000 0.257 272 G C 1.142 176.132 174.900 0.150 0.000 0.835 272 G CA -0.262 44.888 45.100 0.084 0.000 2.001 272 G HN 1.273 nan 8.290 nan 0.000 0.625 273 G N -0.242 108.610 108.800 0.088 0.000 2.166 273 G HA2 -0.291 3.682 3.960 0.022 0.000 0.260 273 G HA3 -0.291 3.682 3.960 0.022 0.000 0.260 273 G C 0.445 175.330 174.900 -0.026 0.000 0.986 273 G CA 0.446 45.586 45.100 0.068 0.000 0.683 273 G HN 0.684 nan 8.290 nan 0.000 0.527 274 Q N 0.558 120.334 119.800 -0.040 0.000 2.354 274 Q HA 0.528 4.881 4.340 0.022 0.000 0.244 274 Q C 1.052 176.986 176.000 -0.109 0.000 0.969 274 Q CA 0.166 55.923 55.803 -0.076 0.000 0.885 274 Q CB 0.921 29.608 28.738 -0.085 0.000 1.241 274 Q HN 0.592 nan 8.270 nan 0.000 0.461 275 S N 0.478 116.125 115.700 -0.088 0.000 2.608 275 S HA 0.034 4.517 4.470 0.022 0.000 0.261 275 S C 0.688 175.219 174.600 -0.115 0.000 1.314 275 S CA -0.606 57.545 58.200 -0.081 0.000 0.992 275 S CB 0.733 63.904 63.200 -0.048 0.000 0.935 275 S HN 0.655 nan 8.310 nan 0.000 0.564 276 E N 0.643 120.787 120.200 -0.093 0.000 2.038 276 E HA -0.238 4.125 4.350 0.022 0.000 0.195 276 E C 1.888 178.422 176.600 -0.109 0.000 1.000 276 E CA 1.517 57.853 56.400 -0.107 0.000 0.803 276 E CB -0.233 29.437 29.700 -0.051 0.000 0.750 276 E HN 0.797 nan 8.360 nan 0.000 0.448 277 E N 1.330 121.494 120.200 -0.060 0.000 2.031 277 E HA -0.232 4.131 4.350 0.022 0.000 0.193 277 E C 1.942 178.508 176.600 -0.057 0.000 0.994 277 E CA 1.645 58.027 56.400 -0.031 0.000 0.800 277 E CB -0.117 29.589 29.700 0.010 0.000 0.752 277 E HN 0.291 nan 8.360 nan 0.000 0.447 278 E N -0.381 119.785 120.200 -0.057 0.000 2.070 278 E HA -0.260 4.103 4.350 0.022 0.000 0.197 278 E C 1.948 178.493 176.600 -0.092 0.000 1.004 278 E CA 1.303 57.668 56.400 -0.058 0.000 0.805 278 E CB -0.327 29.375 29.700 0.002 0.000 0.744 278 E HN 0.320 nan 8.360 nan 0.000 0.451 279 A N 0.396 123.132 122.820 -0.139 0.000 1.948 279 A HA -0.212 4.121 4.320 0.022 0.000 0.220 279 A C 2.361 179.890 177.584 -0.092 0.000 1.177 279 A CA 2.061 53.981 52.037 -0.195 0.000 0.636 279 A CB -0.562 18.141 19.000 -0.496 0.000 0.815 279 A HN 0.317 nan 8.150 nan 0.000 0.449 280 S N -0.345 115.272 115.700 -0.139 0.000 2.357 280 S HA -0.029 4.454 4.470 0.022 0.000 0.221 280 S C 1.818 176.327 174.600 -0.153 0.000 1.031 280 S CA 1.224 59.286 58.200 -0.231 0.000 0.982 280 S CB -0.450 62.461 63.200 -0.482 0.000 0.853 280 S HN 0.549 nan 8.310 nan 0.000 0.458 281 I N 2.425 122.946 120.570 -0.081 0.000 2.163 281 I HA -0.235 3.948 4.170 0.022 0.000 0.243 281 I C 2.192 178.247 176.117 -0.103 0.000 1.085 281 I CA 1.004 62.255 61.300 -0.081 0.000 1.347 281 I CB -0.527 37.276 38.000 -0.327 0.000 1.044 281 I HN 0.261 nan 8.210 nan 0.000 0.408 282 N N 0.865 119.505 118.700 -0.100 0.000 2.084 282 N HA -0.179 4.574 4.740 0.022 0.000 0.190 282 N C 1.878 177.354 175.510 -0.056 0.000 1.030 282 N CA 1.212 54.242 53.050 -0.034 0.000 0.849 282 N CB -0.532 37.950 38.487 -0.009 0.000 1.012 282 N HN 0.208 nan 8.380 nan 0.000 0.423 283 L N 1.945 123.140 121.223 -0.046 0.000 2.079 283 L HA -0.145 4.208 4.340 0.022 0.000 0.210 283 L C 1.837 178.698 176.870 -0.014 0.000 1.081 283 L CA 1.693 56.509 54.840 -0.039 0.000 0.752 283 L CB -1.042 41.050 42.059 0.055 0.000 0.896 283 L HN 0.133 nan 8.230 nan 0.000 0.433 284 N N -0.156 118.545 118.700 0.002 0.000 2.080 284 N HA -0.141 4.611 4.740 0.022 0.000 0.189 284 N C 1.850 177.386 175.510 0.043 0.000 1.036 284 N CA 1.760 54.839 53.050 0.048 0.000 0.846 284 N CB -0.359 38.198 38.487 0.117 0.000 1.015 284 N HN 0.422 nan 8.380 nan 0.000 0.423 285 A N 0.532 123.370 122.820 0.030 0.000 1.940 285 A HA -0.091 4.242 4.320 0.022 0.000 0.219 285 A C 2.341 179.942 177.584 0.029 0.000 1.176 285 A CA 1.237 53.297 52.037 0.039 0.000 0.631 285 A CB -0.867 18.169 19.000 0.059 0.000 0.814 285 A HN 0.449 nan 8.150 nan 0.000 0.446 286 I N 0.042 120.609 120.570 -0.005 0.000 2.142 286 I HA -0.267 3.916 4.170 0.022 0.000 0.240 286 I C 1.875 178.020 176.117 0.047 0.000 1.078 286 I CA 1.322 62.613 61.300 -0.014 0.000 1.343 286 I CB -0.431 37.482 38.000 -0.146 0.000 1.046 286 I HN 0.353 nan 8.210 nan 0.000 0.405 287 N N 0.663 119.396 118.700 0.055 0.000 2.573 287 N HA -0.104 4.649 4.740 0.022 0.000 0.187 287 N C 1.334 176.881 175.510 0.062 0.000 1.107 287 N CA 0.753 53.850 53.050 0.078 0.000 0.918 287 N CB 0.099 38.636 38.487 0.084 0.000 0.966 287 N HN 0.324 nan 8.380 nan 0.000 0.448 288 K N 0.282 120.714 120.400 0.052 0.000 2.353 288 K HA 0.091 4.424 4.320 0.022 0.000 0.195 288 K C 0.282 176.907 176.600 0.042 0.000 1.031 288 K CA -0.227 56.087 56.287 0.045 0.000 1.079 288 K CB -0.317 32.209 32.500 0.043 0.000 0.857 288 K HN 0.039 nan 8.250 nan 0.000 0.535 289 C N 3.171 122.499 119.300 0.048 0.000 2.590 289 C HA 0.062 4.535 4.460 0.022 0.000 0.411 289 C C -0.978 174.034 174.990 0.037 0.000 1.420 289 C CA -1.291 57.755 59.018 0.047 0.000 1.643 289 C CB 0.271 28.047 27.740 0.060 0.000 2.528 289 C HN 0.257 nan 8.230 nan 0.000 0.606 290 P HA -0.080 nan 4.420 nan 0.000 0.220 290 P C 0.042 177.349 177.300 0.012 0.000 1.144 290 P CA 1.033 64.144 63.100 0.019 0.000 0.800 290 P CB -0.061 31.650 31.700 0.019 0.000 0.772 291 L N -0.200 121.035 121.223 0.020 0.000 2.455 291 L HA 0.019 4.372 4.340 0.022 0.000 0.272 291 L C 0.692 177.551 176.870 -0.018 0.000 1.174 291 L CA -0.898 53.948 54.840 0.010 0.000 0.869 291 L CB -0.066 42.014 42.059 0.035 0.000 1.130 291 L HN -0.068 nan 8.230 nan 0.000 0.474 292 L N 5.245 126.436 121.223 -0.053 0.000 2.562 292 L HA 0.017 4.369 4.340 0.022 0.000 0.271 292 L C -0.212 176.535 176.870 -0.204 0.000 1.167 292 L CA 0.513 55.287 54.840 -0.109 0.000 0.917 292 L CB -0.216 41.775 42.059 -0.113 0.000 1.187 292 L HN 0.433 nan 8.230 nan 0.000 0.482 293 K N 6.856 127.112 120.400 -0.240 0.000 2.389 293 K HA 0.385 4.717 4.320 0.022 0.000 0.261 293 K C -1.899 174.328 176.600 -0.621 0.000 1.014 293 K CA -1.336 54.674 56.287 -0.461 0.000 0.920 293 K CB 0.925 33.370 32.500 -0.092 0.000 1.149 293 K HN 0.375 nan 8.250 nan 0.000 0.444 294 P HA -0.039 nan 4.420 nan 0.000 0.242 294 P C -1.015 175.893 177.300 -0.653 0.000 1.197 294 P CA 0.338 62.942 63.100 -0.826 0.000 0.765 294 P CB 0.178 31.379 31.700 -0.831 0.000 0.936 295 W N -1.657 119.637 121.300 -0.011 0.000 3.031 295 W HA 0.706 5.376 4.660 0.017 0.000 0.337 295 W C -0.755 175.764 176.519 -0.001 0.000 1.187 295 W CA -1.895 55.439 57.345 -0.018 0.000 1.166 295 W CB 0.760 30.191 29.460 -0.048 0.000 1.437 295 W HN -0.338 nan 8.180 nan 0.000 0.551 296 A N 2.378 125.364 122.820 0.277 0.000 2.492 296 A HA 0.507 4.840 4.320 0.022 0.000 0.254 296 A C -0.541 177.152 177.584 0.182 0.000 1.091 296 A CA -0.079 52.060 52.037 0.170 0.000 0.768 296 A CB 0.052 19.100 19.000 0.080 0.000 1.028 296 A HN 0.600 nan 8.150 nan 0.000 0.498 297 L N 3.786 125.144 121.223 0.225 0.000 2.335 297 L HA 0.391 4.743 4.340 0.022 0.000 0.268 297 L C 0.570 177.601 176.870 0.268 0.000 1.037 297 L CA -0.190 54.842 54.840 0.321 0.000 0.895 297 L CB 0.989 43.350 42.059 0.503 0.000 1.266 297 L HN 0.845 nan 8.230 nan 0.000 0.439 298 T N 1.284 115.927 114.554 0.148 0.000 2.718 298 T HA 0.673 5.036 4.350 0.022 0.000 0.267 298 T C -0.448 174.304 174.700 0.086 0.000 0.957 298 T CA -0.403 61.744 62.100 0.079 0.000 1.025 298 T CB 1.067 69.845 68.868 -0.151 0.000 1.355 298 T HN 0.220 nan 8.240 nan 0.000 0.572 299 F N -0.292 119.529 119.950 -0.215 0.000 2.525 299 F HA 0.846 5.384 4.527 0.019 0.000 0.346 299 F C 0.229 175.785 175.800 -0.407 0.000 1.072 299 F CA -1.260 56.413 58.000 -0.544 0.000 1.033 299 F CB 1.103 39.364 39.000 -1.233 0.000 1.324 299 F HN 0.401 nan 8.300 nan 0.000 0.491 300 S N 0.501 116.054 115.700 -0.246 0.000 2.849 300 S HA 0.332 4.815 4.470 0.022 0.000 0.141 300 S C -1.767 172.989 174.600 0.261 0.000 1.109 300 S CA -0.359 57.830 58.200 -0.018 0.000 1.106 300 S CB -0.725 62.471 63.200 -0.007 0.000 1.637 300 S HN 0.653 nan 8.310 nan 0.000 0.457 301 Y N 0.764 121.242 120.300 0.297 0.000 2.387 301 Y HA 0.566 5.126 4.550 0.017 0.000 0.336 301 Y C 1.435 177.416 175.900 0.134 0.000 1.067 301 Y CA -0.899 57.315 58.100 0.190 0.000 1.114 301 Y CB 1.875 40.426 38.460 0.153 0.000 1.208 301 Y HN 0.531 nan 8.280 nan 0.000 0.458 302 G N 1.889 110.838 108.800 0.249 0.000 2.765 302 G HA2 -0.026 3.947 3.960 0.022 0.000 0.218 302 G HA3 -0.026 3.947 3.960 0.022 0.000 0.218 302 G C 1.419 176.383 174.900 0.107 0.000 1.271 302 G CA -0.032 45.151 45.100 0.138 0.000 0.865 302 G HN 0.392 nan 8.290 nan 0.000 0.604 303 R N 1.134 121.672 120.500 0.063 0.000 2.073 303 R HA 0.035 4.387 4.340 0.022 0.000 0.234 303 R C 2.827 179.139 176.300 0.020 0.000 1.134 303 R CA 1.361 57.481 56.100 0.033 0.000 0.952 303 R CB -1.401 28.899 30.300 -0.000 0.000 0.850 303 R HN 0.325 nan 8.270 nan 0.000 0.433 304 A N 0.771 123.568 122.820 -0.037 0.000 2.084 304 A HA -0.109 4.224 4.320 0.022 0.000 0.221 304 A C 2.075 179.678 177.584 0.032 0.000 1.161 304 A CA 1.243 53.227 52.037 -0.088 0.000 0.653 304 A CB -0.377 18.401 19.000 -0.369 0.000 0.802 304 A HN 0.243 nan 8.150 nan 0.000 0.457 305 L N -2.355 118.945 121.223 0.128 0.000 2.664 305 L HA 0.095 4.448 4.340 0.022 0.000 0.233 305 L C 2.194 179.186 176.870 0.203 0.000 1.113 305 L CA 0.264 55.225 54.840 0.202 0.000 0.896 305 L CB 0.133 42.374 42.059 0.304 0.000 1.163 305 L HN 0.415 nan 8.230 nan 0.000 0.497 306 Q N -0.712 119.161 119.800 0.121 0.000 2.532 306 Q HA 0.205 4.558 4.340 0.022 0.000 0.247 306 Q C 2.300 178.373 176.000 0.122 0.000 0.872 306 Q CA 0.616 56.486 55.803 0.112 0.000 0.963 306 Q CB 0.213 29.025 28.738 0.124 0.000 1.159 306 Q HN 0.320 nan 8.270 nan 0.000 0.598 307 A N 1.610 124.480 122.820 0.083 0.000 1.886 307 A HA -0.372 3.960 4.320 0.022 0.000 0.240 307 A C 2.197 179.828 177.584 0.078 0.000 1.875 307 A CA 2.776 54.850 52.037 0.062 0.000 0.760 307 A CB -1.268 17.750 19.000 0.030 0.000 0.849 307 A HN 0.337 nan 8.150 nan 0.000 0.505 308 S N -0.808 114.940 115.700 0.080 0.000 2.406 308 S HA 0.149 4.632 4.470 0.022 0.000 0.228 308 S C 2.227 176.901 174.600 0.125 0.000 1.020 308 S CA 1.154 59.406 58.200 0.087 0.000 0.965 308 S CB -0.459 62.783 63.200 0.071 0.000 0.798 308 S HN 0.931 nan 8.310 nan 0.000 0.488 309 A N 1.675 124.585 122.820 0.150 0.000 1.855 309 A HA -0.019 4.314 4.320 0.022 0.000 0.215 309 A C 2.110 179.860 177.584 0.277 0.000 1.191 309 A CA 1.342 53.490 52.037 0.185 0.000 0.613 309 A CB -0.863 18.221 19.000 0.139 0.000 0.829 309 A HN 0.419 nan 8.150 nan 0.000 0.442 310 L N -0.367 121.030 121.223 0.291 0.000 2.042 310 L HA -0.186 4.167 4.340 0.022 0.000 0.210 310 L C 2.244 179.261 176.870 0.245 0.000 1.076 310 L CA 2.137 57.145 54.840 0.279 0.000 0.749 310 L CB -0.384 41.712 42.059 0.061 0.000 0.893 310 L HN 0.194 nan 8.230 nan 0.000 0.432 311 K N -0.273 120.220 120.400 0.155 0.000 2.002 311 K HA -0.102 4.231 4.320 0.022 0.000 0.209 311 K C 2.106 178.779 176.600 0.121 0.000 1.048 311 K CA 1.538 57.886 56.287 0.102 0.000 0.930 311 K CB -0.729 31.814 32.500 0.072 0.000 0.714 311 K HN 0.495 nan 8.250 nan 0.000 0.438 312 A N 0.600 123.514 122.820 0.157 0.000 1.877 312 A HA -0.201 4.132 4.320 0.022 0.000 0.216 312 A C 2.035 179.752 177.584 0.223 0.000 1.186 312 A CA 1.584 53.716 52.037 0.158 0.000 0.620 312 A CB -0.974 18.120 19.000 0.156 0.000 0.822 312 A HN 0.549 nan 8.150 nan 0.000 0.443 313 W N 0.508 121.862 121.300 0.089 0.000 2.317 313 W HA -0.050 4.623 4.660 0.021 0.000 0.318 313 W C 1.564 178.138 176.519 0.092 0.000 1.227 313 W CA 2.242 59.658 57.345 0.120 0.000 1.269 313 W CB -0.935 28.624 29.460 0.166 0.000 1.155 313 W HN 0.739 nan 8.180 nan 0.000 0.484 314 G N -0.023 108.745 108.800 -0.054 0.000 2.422 314 G HA2 -0.055 3.918 3.960 0.022 0.000 0.301 314 G HA3 -0.055 3.918 3.960 0.022 0.000 0.301 314 G C 1.298 175.875 174.900 -0.539 0.000 0.981 314 G CA 1.370 46.313 45.100 -0.262 0.000 0.994 314 G HN 1.580 nan 8.290 nan 0.000 0.514 315 G N -0.888 107.182 108.800 -1.216 0.000 2.435 315 G HA2 -0.363 3.610 3.960 0.022 0.000 0.245 315 G HA3 -0.363 3.610 3.960 0.022 0.000 0.245 315 G C 0.714 175.251 174.900 -0.606 0.000 1.073 315 G CA 0.973 45.433 45.100 -1.066 0.000 0.638 315 G HN 1.004 nan 8.290 nan 0.000 0.521 316 K N 2.078 122.255 120.400 -0.370 0.000 2.307 316 K HA 0.157 4.490 4.320 0.022 0.000 0.285 316 K C 1.689 178.325 176.600 0.059 0.000 1.073 316 K CA 0.598 56.815 56.287 -0.116 0.000 0.996 316 K CB 0.895 33.363 32.500 -0.053 0.000 0.994 316 K HN 0.820 nan 8.250 nan 0.000 0.452 317 K N 2.222 122.692 120.400 0.117 0.000 2.360 317 K HA -0.215 4.118 4.320 0.022 0.000 0.201 317 K C 1.107 177.855 176.600 0.247 0.000 1.046 317 K CA 1.466 57.923 56.287 0.283 0.000 0.945 317 K CB 0.021 32.525 32.500 0.005 0.000 0.750 317 K HN 0.576 nan 8.250 nan 0.000 0.464 318 E N 1.486 121.773 120.200 0.145 0.000 2.150 318 E HA -0.167 4.196 4.350 0.022 0.000 0.193 318 E C 1.188 177.881 176.600 0.156 0.000 0.985 318 E CA 1.063 57.535 56.400 0.120 0.000 0.814 318 E CB -0.283 29.459 29.700 0.070 0.000 0.752 318 E HN 0.256 nan 8.360 nan 0.000 0.466 319 N N 0.823 119.639 118.700 0.194 0.000 2.550 319 N HA -0.066 4.687 4.740 0.022 0.000 0.186 319 N C 1.576 177.247 175.510 0.269 0.000 1.110 319 N CA 0.365 53.542 53.050 0.211 0.000 0.912 319 N CB -0.181 38.431 38.487 0.209 0.000 0.968 319 N HN 0.186 nan 8.380 nan 0.000 0.448 320 L N 1.661 123.087 121.223 0.338 0.000 2.058 320 L HA -0.311 4.042 4.340 0.022 0.000 0.226 320 L C 1.800 178.765 176.870 0.159 0.000 1.089 320 L CA 1.964 56.980 54.840 0.293 0.000 0.799 320 L CB -0.403 41.859 42.059 0.339 0.000 0.900 320 L HN 0.073 nan 8.230 nan 0.000 0.442 321 K N -0.823 119.659 120.400 0.137 0.000 2.097 321 K HA -0.080 4.253 4.320 0.022 0.000 0.205 321 K C 2.042 178.696 176.600 0.090 0.000 1.050 321 K CA 1.286 57.630 56.287 0.095 0.000 0.938 321 K CB -0.427 32.121 32.500 0.081 0.000 0.718 321 K HN 0.550 nan 8.250 nan 0.000 0.442 322 A N 1.851 124.736 122.820 0.107 0.000 1.873 322 A HA -0.082 4.251 4.320 0.022 0.000 0.215 322 A C 2.459 180.109 177.584 0.111 0.000 1.186 322 A CA 1.824 53.921 52.037 0.099 0.000 0.616 322 A CB -0.634 18.428 19.000 0.103 0.000 0.823 322 A HN 0.311 nan 8.150 nan 0.000 0.442 323 A N -0.633 122.273 122.820 0.144 0.000 1.902 323 A HA -0.226 4.106 4.320 0.022 0.000 0.217 323 A C 2.101 179.751 177.584 0.109 0.000 1.181 323 A CA 1.669 53.797 52.037 0.152 0.000 0.623 323 A CB -0.636 18.492 19.000 0.213 0.000 0.818 323 A HN 0.653 nan 8.150 nan 0.000 0.443 324 Q N -1.169 118.677 119.800 0.077 0.000 2.226 324 Q HA -0.206 4.146 4.340 0.022 0.000 0.204 324 Q C 1.997 178.067 176.000 0.116 0.000 0.975 324 Q CA 1.439 57.297 55.803 0.093 0.000 0.866 324 Q CB -0.087 28.680 28.738 0.047 0.000 0.915 324 Q HN 0.728 nan 8.270 nan 0.000 0.440 325 E N 1.037 121.285 120.200 0.081 0.000 2.028 325 E HA -0.168 4.195 4.350 0.022 0.000 0.190 325 E C 1.716 178.346 176.600 0.051 0.000 0.984 325 E CA 1.052 57.482 56.400 0.049 0.000 0.800 325 E CB 0.111 29.839 29.700 0.046 0.000 0.758 325 E HN 0.191 nan 8.360 nan 0.000 0.448 326 E N -0.329 119.920 120.200 0.081 0.000 2.171 326 E HA -0.233 4.130 4.350 0.022 0.000 0.197 326 E C 2.001 178.663 176.600 0.103 0.000 0.997 326 E CA 1.127 57.576 56.400 0.083 0.000 0.810 326 E CB -0.539 29.221 29.700 0.100 0.000 0.738 326 E HN 0.549 nan 8.360 nan 0.000 0.467 327 Y N 1.020 121.315 120.300 -0.008 0.000 2.184 327 Y HA -0.182 4.382 4.550 0.023 0.000 0.290 327 Y C 2.284 178.167 175.900 -0.028 0.000 1.129 327 Y CA 1.001 59.085 58.100 -0.027 0.000 1.144 327 Y CB 0.013 38.435 38.460 -0.063 0.000 0.995 327 Y HN -0.181 nan 8.280 nan 0.000 0.513 328 V N 1.422 121.146 119.914 -0.317 0.000 2.343 328 V HA -0.313 3.820 4.120 0.022 0.000 0.247 328 V C 2.112 178.072 176.094 -0.222 0.000 1.051 328 V CA 2.306 64.382 62.300 -0.374 0.000 1.036 328 V CB -0.663 31.043 31.823 -0.195 0.000 0.654 328 V HN 0.364 nan 8.190 nan 0.000 0.451 329 K N -0.420 119.912 120.400 -0.113 0.000 2.097 329 K HA -0.130 4.203 4.320 0.022 0.000 0.206 329 K C 2.449 178.998 176.600 -0.084 0.000 1.049 329 K CA 0.952 57.201 56.287 -0.064 0.000 0.933 329 K CB -0.205 32.285 32.500 -0.016 0.000 0.717 329 K HN 0.274 nan 8.250 nan 0.000 0.442 330 R N 0.536 120.973 120.500 -0.104 0.000 2.075 330 R HA -0.022 4.331 4.340 0.022 0.000 0.232 330 R C 2.303 178.474 176.300 -0.215 0.000 1.126 330 R CA 1.351 57.377 56.100 -0.123 0.000 0.963 330 R CB -0.689 29.586 30.300 -0.042 0.000 0.858 330 R HN 0.211 nan 8.270 nan 0.000 0.435 331 A N 1.193 123.855 122.820 -0.264 0.000 1.877 331 A HA -0.125 4.208 4.320 0.022 0.000 0.216 331 A C 2.412 179.892 177.584 -0.172 0.000 1.186 331 A CA 1.190 53.077 52.037 -0.250 0.000 0.620 331 A CB -0.627 18.148 19.000 -0.375 0.000 0.822 331 A HN 0.190 nan 8.150 nan 0.000 0.443 332 L N -0.736 120.399 121.223 -0.146 0.000 2.017 332 L HA -0.196 4.157 4.340 0.022 0.000 0.208 332 L C 3.127 179.950 176.870 -0.077 0.000 1.073 332 L CA 1.137 55.932 54.840 -0.076 0.000 0.745 332 L CB -0.586 41.445 42.059 -0.047 0.000 0.894 332 L HN 0.430 nan 8.230 nan 0.000 0.432 333 A N 0.207 122.955 122.820 -0.120 0.000 1.883 333 A HA -0.238 4.095 4.320 0.022 0.000 0.217 333 A C 2.095 179.397 177.584 -0.470 0.000 1.186 333 A CA 2.150 54.050 52.037 -0.228 0.000 0.624 333 A CB -0.611 18.233 19.000 -0.260 0.000 0.822 333 A HN 0.470 nan 8.150 nan 0.000 0.444 334 N N -0.438 117.988 118.700 -0.458 0.000 2.270 334 N HA -0.090 4.663 4.740 0.022 0.000 0.181 334 N C 2.007 177.392 175.510 -0.208 0.000 1.016 334 N CA 1.335 54.041 53.050 -0.573 0.000 0.870 334 N CB -0.363 37.363 38.487 -1.268 0.000 0.979 334 N HN 0.487 nan 8.380 nan 0.000 0.431 335 S N 0.824 116.502 115.700 -0.037 0.000 2.382 335 S HA 0.029 4.512 4.470 0.022 0.000 0.228 335 S C 2.000 176.643 174.600 0.071 0.000 1.027 335 S CA 0.633 58.913 58.200 0.132 0.000 0.991 335 S CB -0.100 63.154 63.200 0.089 0.000 0.823 335 S HN 0.196 nan 8.310 nan 0.000 0.469 336 L N 0.947 122.186 121.223 0.027 0.000 2.044 336 L HA 0.010 4.363 4.340 0.022 0.000 0.205 336 L C 3.010 179.924 176.870 0.073 0.000 1.075 336 L CA 1.099 55.983 54.840 0.073 0.000 0.747 336 L CB -0.821 41.329 42.059 0.151 0.000 0.903 336 L HN 0.393 nan 8.230 nan 0.000 0.435 337 A N 0.284 123.091 122.820 -0.021 0.000 1.903 337 A HA -0.294 4.039 4.320 0.022 0.000 0.219 337 A C 2.056 179.666 177.584 0.044 0.000 1.191 337 A CA 1.862 53.877 52.037 -0.037 0.000 0.638 337 A CB -1.383 17.466 19.000 -0.252 0.000 0.823 337 A HN 0.729 nan 8.150 nan 0.000 0.451 338 C N -1.815 117.536 119.300 0.084 0.000 2.376 338 C HA 0.506 4.979 4.460 0.022 0.000 0.407 338 C C 0.918 175.967 174.990 0.098 0.000 1.303 338 C CA 0.170 59.265 59.018 0.128 0.000 1.572 338 C CB -1.993 25.863 27.740 0.193 0.000 1.706 338 C HN 0.616 nan 8.230 nan 0.000 0.593 339 Q N -0.664 119.186 119.800 0.083 0.000 1.818 339 Q HA 0.200 4.553 4.340 0.022 0.000 0.183 339 Q C 1.166 177.205 176.000 0.066 0.000 0.734 339 Q CA 0.385 56.230 55.803 0.069 0.000 0.833 339 Q CB 0.673 29.448 28.738 0.061 0.000 1.217 339 Q HN 0.751 nan 8.270 nan 0.000 0.401 340 G N 2.347 111.193 108.800 0.076 0.000 2.225 340 G HA2 -0.292 3.681 3.960 0.022 0.000 0.264 340 G HA3 -0.292 3.681 3.960 0.022 0.000 0.264 340 G C 0.145 175.088 174.900 0.072 0.000 1.060 340 G CA 0.702 45.846 45.100 0.074 0.000 0.833 340 G HN 0.189 nan 8.290 nan 0.000 0.498 341 K N -0.911 119.545 120.400 0.094 0.000 2.676 341 K HA 0.245 4.578 4.320 0.022 0.000 0.205 341 K C -0.298 176.373 176.600 0.119 0.000 1.084 341 K CA -0.565 55.770 56.287 0.080 0.000 1.057 341 K CB 0.931 33.469 32.500 0.063 0.000 0.791 341 K HN 0.359 nan 8.250 nan 0.000 0.484 342 Y N 1.249 121.545 120.300 -0.007 0.000 2.331 342 Y HA 0.250 4.808 4.550 0.013 0.000 0.338 342 Y C -0.667 175.220 175.900 -0.022 0.000 0.976 342 Y CA -0.413 57.676 58.100 -0.018 0.000 1.137 342 Y CB 1.268 39.712 38.460 -0.026 0.000 1.172 342 Y HN -0.132 nan 8.280 nan 0.000 0.478 343 T N 9.227 123.468 114.554 -0.523 0.000 2.801 343 T HA 0.251 4.614 4.350 0.022 0.000 0.306 343 T C -2.554 171.720 174.700 -0.709 0.000 1.020 343 T CA -1.465 60.365 62.100 -0.449 0.000 0.948 343 T CB 0.775 69.504 68.868 -0.233 0.000 0.962 343 T HN 0.448 nan 8.240 nan 0.000 0.465 344 P HA 0.194 nan 4.420 nan 0.000 0.232 344 P C 0.073 177.243 177.300 -0.217 0.000 1.738 344 P CA -0.152 62.695 63.100 -0.421 0.000 0.948 344 P CB -0.722 30.878 31.700 -0.166 0.000 1.943 345 S N -0.315 115.252 115.700 -0.222 0.000 3.587 345 S HA -0.114 4.369 4.470 0.022 0.000 0.337 345 S C 1.019 175.565 174.600 -0.090 0.000 1.119 345 S CA 1.079 59.204 58.200 -0.124 0.000 0.976 345 S CB -2.060 61.093 63.200 -0.079 0.000 0.922 345 S HN 0.830 nan 8.310 nan 0.000 0.503 346 G N -0.095 108.644 108.800 -0.101 0.000 2.338 346 G HA2 0.051 4.024 3.960 0.022 0.000 0.115 346 G HA3 0.051 4.024 3.960 0.022 0.000 0.115 346 G C -0.060 174.811 174.900 -0.048 0.000 1.053 346 G CA 0.602 45.663 45.100 -0.064 0.000 0.733 346 G HN 0.876 nan 8.290 nan 0.000 0.482 347 Q N -2.508 117.255 119.800 -0.062 0.000 2.362 347 Q HA -0.253 4.100 4.340 0.022 0.000 0.220 347 Q C 1.092 177.090 176.000 -0.004 0.000 0.713 347 Q CA 2.441 58.225 55.803 -0.032 0.000 1.345 347 Q CB -1.370 27.362 28.738 -0.011 0.000 1.570 347 Q HN 2.169 nan 8.270 nan 0.000 0.701 348 A N -1.873 120.942 122.820 -0.008 0.000 2.554 348 A HA 0.559 4.892 4.320 0.022 0.000 0.266 348 A C 1.204 178.802 177.584 0.024 0.000 0.938 348 A CA 0.940 52.996 52.037 0.033 0.000 1.045 348 A CB -0.079 18.955 19.000 0.057 0.000 1.198 348 A HN 0.708 nan 8.150 nan 0.000 0.528 349 G N 1.728 110.519 108.800 -0.016 0.000 3.903 349 G HA2 -0.091 3.882 3.960 0.022 0.000 0.260 349 G HA3 -0.091 3.882 3.960 0.022 0.000 0.260 349 G C 1.085 175.998 174.900 0.021 0.000 0.882 349 G CA 1.353 46.449 45.100 -0.008 0.000 0.749 349 G HN 1.850 nan 8.290 nan 0.000 1.415 350 A N 0.624 123.460 122.820 0.027 0.000 2.410 350 A HA 0.685 5.018 4.320 0.022 0.000 0.292 350 A C 0.610 178.259 177.584 0.108 0.000 1.232 350 A CA 0.784 52.852 52.037 0.052 0.000 0.893 350 A CB -0.158 18.867 19.000 0.041 0.000 1.131 350 A HN 1.642 nan 8.150 nan 0.000 0.530 351 A N 2.486 125.356 122.820 0.082 0.000 2.252 351 A HA 0.742 5.075 4.320 0.022 0.000 0.305 351 A C 0.796 178.419 177.584 0.065 0.000 1.097 351 A CA -0.060 52.029 52.037 0.086 0.000 0.849 351 A CB 0.301 19.334 19.000 0.055 0.000 1.142 351 A HN 2.053 nan 8.150 nan 0.000 0.499 352 A N 1.046 123.895 122.820 0.049 0.000 2.496 352 A HA 0.443 4.776 4.320 0.022 0.000 0.278 352 A C 0.397 177.999 177.584 0.031 0.000 1.137 352 A CA 0.149 52.207 52.037 0.035 0.000 0.805 352 A CB -0.814 18.200 19.000 0.023 0.000 1.077 352 A HN 0.742 nan 8.150 nan 0.000 0.513 353 S N 2.840 118.557 115.700 0.028 0.000 2.473 353 S HA 0.264 4.747 4.470 0.022 0.000 0.312 353 S C 0.272 174.885 174.600 0.023 0.000 1.087 353 S CA -0.204 58.009 58.200 0.022 0.000 1.077 353 S CB -0.074 63.136 63.200 0.016 0.000 1.065 353 S HN 0.910 nan 8.310 nan 0.000 0.510 354 E N 2.421 122.637 120.200 0.026 0.000 2.513 354 E HA -0.191 4.172 4.350 0.022 0.000 0.156 354 E C -0.973 175.654 176.600 0.045 0.000 1.740 354 E CA -0.044 56.375 56.400 0.031 0.000 0.646 354 E CB -0.976 28.735 29.700 0.018 0.000 1.080 354 E HN 0.559 nan 8.360 nan 0.000 0.345 355 S N 4.589 120.325 115.700 0.059 0.000 2.670 355 S HA 0.003 4.486 4.470 0.022 0.000 0.328 355 S C 1.483 176.154 174.600 0.118 0.000 1.179 355 S CA 0.041 58.291 58.200 0.085 0.000 1.194 355 S CB 0.469 63.718 63.200 0.081 0.000 1.359 355 S HN 0.524 nan 8.310 nan 0.000 0.555 356 L N 2.681 123.977 121.223 0.121 0.000 2.021 356 L HA -0.218 4.135 4.340 0.022 0.000 0.215 356 L C 1.541 178.467 176.870 0.092 0.000 1.074 356 L CA 1.879 56.776 54.840 0.093 0.000 0.760 356 L CB -0.172 41.941 42.059 0.090 0.000 0.889 356 L HN 0.537 nan 8.230 nan 0.000 0.433 357 F N -0.351 119.608 119.950 0.014 0.000 2.059 357 F HA -0.135 4.405 4.527 0.022 0.000 0.289 357 F C 2.299 178.097 175.800 -0.004 0.000 1.128 357 F CA 1.538 59.529 58.000 -0.015 0.000 1.181 357 F CB -0.564 38.409 39.000 -0.045 0.000 1.012 357 F HN -0.100 nan 8.300 nan 0.000 0.473 358 I N 0.264 120.971 120.570 0.228 0.000 2.236 358 I HA -0.411 3.772 4.170 0.022 0.000 0.249 358 I C 2.458 178.717 176.117 0.236 0.000 1.102 358 I CA 1.350 62.761 61.300 0.185 0.000 1.365 358 I CB -1.059 37.018 38.000 0.128 0.000 1.051 358 I HN 0.275 nan 8.210 nan 0.000 0.420 359 S N 3.035 118.847 115.700 0.187 0.000 2.548 359 S HA -0.318 4.165 4.470 0.022 0.000 0.252 359 S C 1.352 176.075 174.600 0.206 0.000 1.076 359 S CA 2.051 60.354 58.200 0.172 0.000 1.395 359 S CB -0.527 62.784 63.200 0.186 0.000 1.230 359 S HN 0.727 nan 8.310 nan 0.000 0.418 360 N N -1.344 117.471 118.700 0.191 0.000 1.842 360 N HA 0.033 4.786 4.740 0.022 0.000 0.226 360 N C 0.344 175.895 175.510 0.068 0.000 1.431 360 N CA 0.266 53.421 53.050 0.175 0.000 0.722 360 N CB -0.962 37.474 38.487 -0.086 0.000 1.040 360 N HN 0.603 nan 8.380 nan 0.000 0.534 361 H N 0.583 119.691 119.070 0.063 0.000 2.543 361 H HA 0.531 5.100 4.556 0.021 0.000 0.269 361 H C 0.778 175.997 175.328 -0.182 0.000 1.005 361 H CA 0.936 56.954 56.048 -0.051 0.000 1.146 361 H CB 0.532 30.236 29.762 -0.097 0.000 1.353 361 H HN 0.494 nan 8.280 nan 0.000 0.595 362 A N -0.140 122.591 122.820 -0.148 0.000 2.701 362 A HA 0.329 4.662 4.320 0.022 0.000 0.297 362 A C -0.862 176.418 177.584 -0.506 0.000 1.197 362 A CA -0.300 51.498 52.037 -0.398 0.000 0.963 362 A CB -0.213 18.514 19.000 -0.455 0.000 1.175 362 A HN 0.219 nan 8.150 nan 0.000 0.531 363 Y N 0.000 120.267 120.300 -0.055 0.000 2.660 363 Y HA 0.000 4.562 4.550 0.021 0.000 0.201 363 Y CA 0.000 58.079 58.100 -0.035 0.000 1.940 363 Y CB 0.000 38.435 38.460 -0.042 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758