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 1h7g_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKAVIVIPAR YGSSRLPGKP LLDIVGKPMI QHVYERALQV AGVAEVWVAT DATA SEQUENCE DDPRVEQAVQ AFGGKAIMTR NDHESGTDRL VEVMHKVEAD IYINLQGDEP DATA SEQUENCE MIRPRDVETL LQGMRDDPAL PVATLCHAIS AAEAAEPSTV KVVVNTRQDA DATA SEQUENCE LYFSRSPIPY PRNAEKARYL KHVGIYAYRR DVLQNYSQLP ESMPEQAESL DATA SEQUENCE EQLRLMNAGI NIRTFEVAAT GPGVDTPACL EKVRALMAQE LAENA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.579 174.600 -0.035 0.000 1.055 1 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.017 0.000 0.593 2 K N 2.905 123.276 120.400 -0.048 0.000 2.276 2 K HA 0.740 5.060 4.320 -0.000 0.000 0.283 2 K C -0.316 176.218 176.600 -0.109 0.000 1.044 2 K CA -0.154 56.096 56.287 -0.063 0.000 0.944 2 K CB 0.916 33.382 32.500 -0.056 0.000 1.012 2 K HN 0.566 nan 8.250 nan 0.000 0.472 3 A N 3.592 126.356 122.820 -0.094 0.000 2.371 3 A HA 0.571 4.891 4.320 -0.000 0.000 0.311 3 A C -0.992 176.538 177.584 -0.090 0.000 1.068 3 A CA -0.761 51.205 52.037 -0.119 0.000 0.744 3 A CB 1.311 20.267 19.000 -0.074 0.000 1.239 3 A HN 0.562 nan 8.150 nan 0.000 0.435 4 V N 0.113 119.955 119.914 -0.120 0.000 2.823 4 V HA 0.776 4.896 4.120 -0.000 0.000 0.312 4 V C -0.585 175.544 176.094 0.058 0.000 1.072 4 V CA -0.821 61.478 62.300 -0.001 0.000 0.937 4 V CB 1.583 33.433 31.823 0.045 0.000 1.013 4 V HN 0.708 nan 8.190 nan 0.000 0.430 5 I N 3.208 123.840 120.570 0.103 0.000 2.354 5 I HA 0.539 4.709 4.170 -0.000 0.000 0.292 5 I C -0.639 175.589 176.117 0.185 0.000 0.989 5 I CA -0.781 60.583 61.300 0.107 0.000 1.188 5 I CB 1.920 39.939 38.000 0.031 0.000 1.342 5 I HN 0.462 nan 8.210 nan 0.000 0.457 6 V N 7.834 127.866 119.914 0.196 0.000 2.417 6 V HA 0.432 4.552 4.120 -0.000 0.000 0.291 6 V C -0.035 176.164 176.094 0.174 0.000 1.024 6 V CA -0.465 61.966 62.300 0.218 0.000 0.861 6 V CB 1.905 33.837 31.823 0.181 0.000 0.985 6 V HN 0.468 nan 8.190 nan 0.000 0.436 7 I N 6.878 127.564 120.570 0.193 0.000 2.428 7 I HA 0.340 4.510 4.170 -0.000 0.000 0.279 7 I C -2.549 173.663 176.117 0.158 0.000 1.040 7 I CA -1.890 59.510 61.300 0.167 0.000 1.171 7 I CB 1.831 39.945 38.000 0.190 0.000 1.312 7 I HN 0.404 nan 8.210 nan 0.000 0.470 8 P HA 0.163 nan 4.420 nan 0.000 0.271 8 P C -0.723 176.642 177.300 0.108 0.000 1.226 8 P CA -0.088 63.072 63.100 0.101 0.000 0.765 8 P CB 0.902 32.643 31.700 0.069 0.000 0.835 9 A N 4.198 127.088 122.820 0.116 0.000 2.651 9 A HA 0.434 4.754 4.320 -0.000 0.000 0.290 9 A C -0.120 177.534 177.584 0.116 0.000 1.185 9 A CA -0.758 51.348 52.037 0.114 0.000 0.746 9 A CB 0.634 19.715 19.000 0.135 0.000 1.213 9 A HN 0.566 nan 8.150 nan 0.000 0.429 10 R N 1.468 122.030 120.500 0.104 0.000 2.312 10 R HA 0.489 4.829 4.340 -0.000 0.000 0.311 10 R C 0.186 176.566 176.300 0.133 0.000 1.004 10 R CA -0.622 55.551 56.100 0.122 0.000 0.902 10 R CB 0.877 31.239 30.300 0.103 0.000 1.073 10 R HN 0.572 nan 8.270 nan 0.000 0.457 11 Y N 3.252 123.578 120.300 0.044 0.000 2.070 11 Y HA -0.024 4.526 4.550 -0.000 0.000 0.279 11 Y C 1.455 177.376 175.900 0.034 0.000 1.134 11 Y CA 1.980 60.103 58.100 0.038 0.000 1.113 11 Y CB -0.378 38.101 38.460 0.032 0.000 0.981 11 Y HN 0.902 nan 8.280 nan 0.000 0.487 12 G N 1.204 110.184 108.800 0.300 0.000 2.195 12 G HA2 0.243 4.203 3.960 -0.000 0.000 0.264 12 G HA3 0.243 4.203 3.960 -0.000 0.000 0.264 12 G C -0.725 174.222 174.900 0.077 0.000 1.148 12 G CA 0.629 45.841 45.100 0.187 0.000 1.023 12 G HN 0.288 nan 8.290 nan 0.000 0.429 13 S N 0.872 116.594 115.700 0.036 0.000 2.540 13 S HA 0.532 5.002 4.470 -0.000 0.000 0.275 13 S C 1.278 175.886 174.600 0.013 0.000 1.123 13 S CA 0.092 58.299 58.200 0.011 0.000 0.907 13 S CB 1.451 64.637 63.200 -0.024 0.000 1.081 13 S HN 0.971 nan 8.310 nan 0.000 0.476 14 S N 4.511 120.221 115.700 0.016 0.000 2.335 14 S HA -0.039 4.431 4.470 -0.000 0.000 0.216 14 S C 1.458 176.063 174.600 0.009 0.000 1.032 14 S CA 0.598 58.808 58.200 0.017 0.000 1.000 14 S CB -0.512 62.699 63.200 0.018 0.000 0.928 14 S HN 0.770 nan 8.310 nan 0.000 0.434 15 R N 0.562 121.064 120.500 0.004 0.000 2.310 15 R HA 0.425 4.765 4.340 -0.000 0.000 0.202 15 R C -0.316 175.978 176.300 -0.010 0.000 0.933 15 R CA 0.252 56.352 56.100 -0.001 0.000 1.054 15 R CB -0.060 30.240 30.300 0.001 0.000 0.985 15 R HN 0.383 nan 8.270 nan 0.000 0.489 16 L N 1.519 122.730 121.223 -0.021 0.000 2.392 16 L HA 0.244 4.584 4.340 -0.000 0.000 0.262 16 L C -2.530 174.291 176.870 -0.082 0.000 1.498 16 L CA -1.604 53.210 54.840 -0.043 0.000 0.820 16 L CB 2.033 44.067 42.059 -0.042 0.000 0.990 16 L HN -0.158 nan 8.230 nan 0.000 0.520 17 P HA 0.081 nan 4.420 nan 0.000 0.265 17 P C 0.805 177.893 177.300 -0.353 0.000 1.222 17 P CA 0.975 64.006 63.100 -0.115 0.000 0.767 17 P CB 1.020 32.725 31.700 0.008 0.000 0.801 18 G N 3.327 111.638 108.800 -0.814 0.000 2.212 18 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.255 18 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.255 18 G C 0.901 175.490 174.900 -0.518 0.000 1.062 18 G CA 0.335 44.608 45.100 -1.380 0.000 0.815 18 G HN 0.610 nan 8.290 nan 0.000 0.497 19 K N 0.578 120.788 120.400 -0.317 0.000 2.074 19 K HA -0.090 4.230 4.320 -0.000 0.000 0.209 19 K C 0.470 177.020 176.600 -0.083 0.000 1.048 19 K CA 1.714 57.914 56.287 -0.144 0.000 0.926 19 K CB -0.258 32.189 32.500 -0.088 0.000 0.713 19 K HN 0.461 nan 8.250 nan 0.000 0.444 20 P HA -0.128 nan 4.420 nan 0.000 0.226 20 P C 0.825 178.149 177.300 0.040 0.000 1.153 20 P CA 1.139 64.249 63.100 0.018 0.000 0.777 20 P CB 0.029 31.763 31.700 0.056 0.000 0.794 21 L N -1.324 119.899 121.223 0.001 0.000 2.592 21 L HA 0.169 4.509 4.340 -0.000 0.000 0.227 21 L C 1.253 178.140 176.870 0.029 0.000 1.127 21 L CA -0.338 54.529 54.840 0.044 0.000 0.884 21 L CB -0.425 41.679 42.059 0.075 0.000 1.065 21 L HN -0.105 nan 8.230 nan 0.000 0.457 22 L N 1.019 122.244 121.223 0.004 0.000 2.490 22 L HA -0.022 4.318 4.340 -0.000 0.000 0.274 22 L C 0.712 177.604 176.870 0.037 0.000 1.201 22 L CA 0.296 55.141 54.840 0.009 0.000 0.869 22 L CB 0.247 42.302 42.059 -0.008 0.000 1.123 22 L HN 0.123 nan 8.230 nan 0.000 0.484 23 D N 4.337 124.757 120.400 0.034 0.000 2.351 23 D HA 0.307 4.947 4.640 -0.000 0.000 0.251 23 D C -0.676 175.656 176.300 0.053 0.000 1.137 23 D CA -0.022 54.007 54.000 0.049 0.000 0.879 23 D CB 0.875 41.696 40.800 0.036 0.000 1.181 23 D HN 0.285 nan 8.370 nan 0.000 0.448 24 I N 3.891 124.522 120.570 0.103 0.000 2.497 24 I HA -0.007 4.163 4.170 -0.000 0.000 0.284 24 I C 0.486 176.702 176.117 0.165 0.000 1.060 24 I CA -0.922 60.422 61.300 0.073 0.000 1.071 24 I CB 2.067 40.043 38.000 -0.040 0.000 1.216 24 I HN 0.373 nan 8.210 nan 0.000 0.442 25 V N 2.911 122.869 119.914 0.073 0.000 5.175 25 V HA -0.266 3.854 4.120 -0.000 0.000 0.279 25 V C 0.847 176.992 176.094 0.085 0.000 0.571 25 V CA 1.022 63.367 62.300 0.074 0.000 0.694 25 V CB -2.495 29.367 31.823 0.065 0.000 0.525 25 V HN 1.639 nan 8.190 nan 0.000 1.093 26 G N -1.189 107.650 108.800 0.065 0.000 2.136 26 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 26 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 26 G C -0.061 174.840 174.900 0.002 0.000 0.989 26 G CA 0.563 45.681 45.100 0.031 0.000 0.682 26 G HN 1.192 nan 8.290 nan 0.000 0.522 27 K N -0.147 120.264 120.400 0.020 0.000 2.498 27 K HA 0.467 4.787 4.320 -0.000 0.000 0.254 27 K C -3.013 173.572 176.600 -0.025 0.000 0.933 27 K CA -2.236 53.983 56.287 -0.113 0.000 0.806 27 K CB 2.948 35.167 32.500 -0.468 0.000 1.301 27 K HN -0.096 nan 8.250 nan 0.000 0.432 28 P HA 0.037 nan 4.420 nan 0.000 0.268 28 P C 0.510 177.852 177.300 0.070 0.000 1.204 28 P CA -0.007 63.118 63.100 0.041 0.000 0.768 28 P CB 0.552 32.300 31.700 0.081 0.000 0.842 29 M N 3.797 123.470 119.600 0.121 0.000 2.108 29 M HA -0.225 4.255 4.480 -0.000 0.000 0.257 29 M C 1.577 177.954 176.300 0.128 0.000 1.071 29 M CA 2.070 57.461 55.300 0.152 0.000 1.093 29 M CB -0.488 32.159 32.600 0.079 0.000 1.345 29 M HN 0.275 nan 8.290 nan 0.000 0.403 30 I N 0.539 121.178 120.570 0.114 0.000 2.361 30 I HA -0.310 3.860 4.170 -0.000 0.000 0.251 30 I C 2.345 178.524 176.117 0.104 0.000 1.133 30 I CA 1.753 63.146 61.300 0.156 0.000 1.413 30 I CB -0.503 37.628 38.000 0.218 0.000 1.073 30 I HN 0.518 nan 8.210 nan 0.000 0.424 31 Q N -0.801 118.918 119.800 -0.134 0.000 2.123 31 Q HA -0.226 4.114 4.340 -0.000 0.000 0.199 31 Q C 2.190 177.986 176.000 -0.340 0.000 0.966 31 Q CA 1.252 56.669 55.803 -0.642 0.000 0.845 31 Q CB -0.175 27.946 28.738 -1.028 0.000 0.907 31 Q HN 0.594 nan 8.270 nan 0.000 0.439 32 H N -0.641 118.348 119.070 -0.135 0.000 2.353 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 2.195 177.505 175.328 -0.030 0.000 1.090 32 H CA 1.686 57.688 56.048 -0.077 0.000 1.327 32 H CB 0.073 29.804 29.762 -0.051 0.000 1.383 32 H HN 0.164 nan 8.280 nan 0.000 0.508 33 V N 0.480 120.472 119.914 0.130 0.000 2.358 33 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 33 V C 2.232 178.380 176.094 0.091 0.000 1.047 33 V CA 1.655 64.015 62.300 0.100 0.000 1.035 33 V CB -0.843 31.048 31.823 0.112 0.000 0.658 33 V HN 0.319 nan 8.190 nan 0.000 0.452 34 Y N 1.195 121.498 120.300 0.005 0.000 2.145 34 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 34 Y C 2.621 178.508 175.900 -0.023 0.000 1.145 34 Y CA 2.092 60.206 58.100 0.024 0.000 1.148 34 Y CB -0.096 38.418 38.460 0.091 0.000 0.981 34 Y HN 0.330 nan 8.280 nan 0.000 0.507 35 E N -0.402 119.852 120.200 0.089 0.000 2.118 35 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 35 E C 2.236 178.826 176.600 -0.017 0.000 0.992 35 E CA 1.288 57.700 56.400 0.021 0.000 0.804 35 E CB -0.142 29.531 29.700 -0.044 0.000 0.741 35 E HN 0.501 nan 8.360 nan 0.000 0.458 36 R N 0.302 120.796 120.500 -0.011 0.000 2.090 36 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 36 R C 2.334 178.602 176.300 -0.053 0.000 1.110 36 R CA 0.897 56.986 56.100 -0.020 0.000 0.973 36 R CB -0.156 30.145 30.300 0.001 0.000 0.869 36 R HN 0.076 nan 8.270 nan 0.000 0.440 37 A N 1.134 123.900 122.820 -0.088 0.000 1.972 37 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 37 A C 2.060 179.554 177.584 -0.150 0.000 1.169 37 A CA 1.065 53.026 52.037 -0.126 0.000 0.635 37 A CB -0.457 18.434 19.000 -0.183 0.000 0.810 37 A HN 0.194 nan 8.150 nan 0.000 0.446 38 L N -0.876 120.239 121.223 -0.179 0.000 2.275 38 L HA -0.190 4.150 4.340 -0.000 0.000 0.215 38 L C 2.385 179.212 176.870 -0.072 0.000 1.119 38 L CA 1.036 55.795 54.840 -0.135 0.000 0.790 38 L CB -0.348 41.652 42.059 -0.097 0.000 0.919 38 L HN 0.520 nan 8.230 nan 0.000 0.443 39 Q N -0.790 118.975 119.800 -0.058 0.000 2.403 39 Q HA 0.053 4.393 4.340 -0.000 0.000 0.203 39 Q C 0.196 176.172 176.000 -0.041 0.000 0.932 39 Q CA -0.048 55.731 55.803 -0.040 0.000 0.945 39 Q CB 0.449 29.169 28.738 -0.030 0.000 1.045 39 Q HN 0.239 nan 8.270 nan 0.000 0.511 40 V N 2.081 121.965 119.914 -0.050 0.000 2.405 40 V HA 0.212 4.332 4.120 -0.000 0.000 0.264 40 V C 0.372 176.440 176.094 -0.043 0.000 1.048 40 V CA -0.528 61.744 62.300 -0.046 0.000 0.966 40 V CB 0.340 32.133 31.823 -0.050 0.000 1.015 40 V HN 0.205 nan 8.190 nan 0.000 0.477 41 A N 4.298 127.095 122.820 -0.038 0.000 2.445 41 A HA 0.568 4.888 4.320 -0.000 0.000 0.242 41 A C 1.515 179.078 177.584 -0.035 0.000 1.075 41 A CA 0.519 52.536 52.037 -0.034 0.000 0.777 41 A CB -0.009 18.973 19.000 -0.030 0.000 1.013 41 A HN 2.043 nan 8.150 nan 0.000 0.493 42 G N 0.044 108.825 108.800 -0.031 0.000 2.176 42 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.253 42 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.253 42 G C 0.147 175.029 174.900 -0.031 0.000 0.979 42 G CA 0.179 45.260 45.100 -0.031 0.000 0.641 42 G HN 1.410 nan 8.290 nan 0.000 0.530 43 V N 0.943 120.838 119.914 -0.032 0.000 2.439 43 V HA 0.688 4.808 4.120 -0.000 0.000 0.282 43 V C 1.329 177.412 176.094 -0.020 0.000 1.039 43 V CA 0.429 62.712 62.300 -0.029 0.000 0.913 43 V CB 1.329 33.131 31.823 -0.035 0.000 0.983 43 V HN 0.691 nan 8.190 nan 0.000 0.460 44 A N 4.287 127.103 122.820 -0.007 0.000 1.911 44 A HA 0.222 4.542 4.320 -0.000 0.000 0.212 44 A C 0.745 178.345 177.584 0.027 0.000 1.189 44 A CA 0.630 52.672 52.037 0.009 0.000 0.639 44 A CB 0.120 19.130 19.000 0.017 0.000 0.839 44 A HN 0.795 nan 8.150 nan 0.000 0.449 45 E N -1.467 118.769 120.200 0.059 0.000 2.393 45 E HA 0.583 4.933 4.350 -0.000 0.000 0.273 45 E C -1.897 174.755 176.600 0.086 0.000 0.918 45 E CA -0.783 55.669 56.400 0.088 0.000 0.773 45 E CB 2.653 32.522 29.700 0.281 0.000 1.275 45 E HN -0.025 nan 8.360 nan 0.000 0.451 46 V N 1.705 121.598 119.914 -0.034 0.000 2.525 46 V HA 0.424 4.544 4.120 -0.000 0.000 0.299 46 V C -1.407 174.670 176.094 -0.029 0.000 1.034 46 V CA -0.796 61.463 62.300 -0.068 0.000 0.863 46 V CB 0.826 32.389 31.823 -0.433 0.000 0.999 46 V HN 0.607 nan 8.190 nan 0.000 0.423 47 W N 2.756 124.125 121.300 0.116 0.000 2.761 47 W HA 0.767 5.427 4.660 -0.000 0.000 0.340 47 W C -0.680 175.960 176.519 0.202 0.000 1.072 47 W CA -0.787 56.671 57.345 0.187 0.000 1.215 47 W CB 2.075 31.611 29.460 0.126 0.000 1.420 47 W HN 0.289 nan 8.180 nan 0.000 0.519 48 V N 3.037 123.220 119.914 0.449 0.000 2.384 48 V HA 0.694 4.814 4.120 -0.000 0.000 0.287 48 V C -0.047 176.211 176.094 0.273 0.000 1.020 48 V CA -1.082 61.410 62.300 0.321 0.000 0.850 48 V CB 0.876 32.853 31.823 0.257 0.000 0.987 48 V HN 0.616 nan 8.190 nan 0.000 0.436 49 A N 3.707 126.653 122.820 0.211 0.000 2.249 49 A HA 0.765 5.085 4.320 -0.000 0.000 0.314 49 A C 0.030 177.693 177.584 0.132 0.000 1.290 49 A CA -0.252 51.878 52.037 0.156 0.000 0.893 49 A CB 1.064 20.127 19.000 0.105 0.000 1.165 49 A HN 0.771 nan 8.150 nan 0.000 0.530 50 T N 0.090 114.718 114.554 0.123 0.000 2.887 50 T HA 0.525 4.875 4.350 -0.000 0.000 0.292 50 T C -0.336 174.421 174.700 0.094 0.000 1.087 50 T CA 0.057 62.223 62.100 0.111 0.000 1.009 50 T CB 1.489 70.421 68.868 0.107 0.000 1.203 50 T HN 0.654 nan 8.240 nan 0.000 0.518 51 D N 0.361 120.813 120.400 0.087 0.000 2.500 51 D HA 0.183 4.823 4.640 -0.000 0.000 0.217 51 D C -0.083 176.241 176.300 0.040 0.000 1.159 51 D CA -0.145 53.891 54.000 0.060 0.000 0.828 51 D CB 0.418 41.254 40.800 0.059 0.000 1.039 51 D HN 0.476 nan 8.370 nan 0.000 0.512 52 D N 1.033 121.463 120.400 0.051 0.000 2.498 52 D HA 0.165 4.805 4.640 -0.000 0.000 0.247 52 D C -1.837 174.464 176.300 0.003 0.000 1.070 52 D CA -1.866 52.142 54.000 0.013 0.000 0.842 52 D CB 3.467 44.285 40.800 0.030 0.000 1.361 52 D HN -0.226 nan 8.370 nan 0.000 0.484 53 P HA -0.030 nan 4.420 nan 0.000 0.225 53 P C 1.048 178.327 177.300 -0.035 0.000 1.156 53 P CA 0.485 63.567 63.100 -0.031 0.000 0.787 53 P CB 0.648 32.323 31.700 -0.042 0.000 0.802 54 R N -0.238 120.224 120.500 -0.063 0.000 2.115 54 R HA -0.011 4.329 4.340 -0.000 0.000 0.230 54 R C 2.269 178.600 176.300 0.051 0.000 1.111 54 R CA 0.953 57.030 56.100 -0.039 0.000 0.976 54 R CB -0.729 29.482 30.300 -0.148 0.000 0.870 54 R HN 0.111 nan 8.270 nan 0.000 0.445 55 V N 0.862 120.830 119.914 0.089 0.000 2.407 55 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 55 V C 2.299 178.414 176.094 0.035 0.000 1.041 55 V CA 1.611 63.982 62.300 0.118 0.000 1.040 55 V CB -0.400 31.521 31.823 0.164 0.000 0.671 55 V HN 0.358 nan 8.190 nan 0.000 0.455 56 E N -0.146 120.063 120.200 0.015 0.000 2.085 56 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 56 E C 2.272 178.824 176.600 -0.079 0.000 0.994 56 E CA 1.309 57.695 56.400 -0.024 0.000 0.801 56 E CB -0.009 29.689 29.700 -0.004 0.000 0.743 56 E HN 0.492 nan 8.360 nan 0.000 0.453 57 Q N 0.002 119.767 119.800 -0.058 0.000 2.079 57 Q HA -0.067 4.273 4.340 -0.000 0.000 0.200 57 Q C 2.129 178.064 176.000 -0.108 0.000 0.974 57 Q CA 1.391 57.149 55.803 -0.076 0.000 0.840 57 Q CB -0.403 28.309 28.738 -0.044 0.000 0.898 57 Q HN 0.387 nan 8.270 nan 0.000 0.430 58 A N 0.108 122.890 122.820 -0.063 0.000 1.972 58 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 58 A C 2.365 179.807 177.584 -0.237 0.000 1.169 58 A CA 1.446 53.459 52.037 -0.040 0.000 0.635 58 A CB -0.449 18.593 19.000 0.071 0.000 0.810 58 A HN 0.214 nan 8.150 nan 0.000 0.446 59 V N -0.474 119.204 119.914 -0.394 0.000 2.407 59 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 59 V C 2.543 177.981 176.094 -1.093 0.000 1.041 59 V CA 1.998 63.715 62.300 -0.973 0.000 1.040 59 V CB -0.791 30.737 31.823 -0.491 0.000 0.671 59 V HN 0.623 nan 8.190 nan 0.000 0.455 60 Q N -0.095 119.381 119.800 -0.540 0.000 2.167 60 Q HA -0.137 4.203 4.340 -0.000 0.000 0.202 60 Q C 2.415 178.209 176.000 -0.343 0.000 0.970 60 Q CA 1.548 57.118 55.803 -0.389 0.000 0.855 60 Q CB -0.387 28.222 28.738 -0.216 0.000 0.911 60 Q HN 0.669 nan 8.270 nan 0.000 0.438 61 A N 1.152 123.794 122.820 -0.297 0.000 1.940 61 A HA -0.187 4.133 4.320 -0.000 0.000 0.219 61 A C 1.617 179.154 177.584 -0.079 0.000 1.176 61 A CA 1.505 53.456 52.037 -0.144 0.000 0.631 61 A CB -0.736 18.228 19.000 -0.060 0.000 0.814 61 A HN 0.573 nan 8.150 nan 0.000 0.446 62 F N -2.344 117.533 119.950 -0.121 0.000 2.693 62 F HA 0.509 5.036 4.527 -0.000 0.000 0.303 62 F C 1.200 176.901 175.800 -0.164 0.000 1.097 62 F CA -0.188 57.731 58.000 -0.135 0.000 1.330 62 F CB -0.662 38.251 39.000 -0.146 0.000 1.067 62 F HN 0.328 nan 8.300 nan 0.000 0.565 63 G N 0.149 108.813 108.800 -0.226 0.000 2.143 63 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.249 63 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.249 63 G C 0.603 175.323 174.900 -0.300 0.000 0.981 63 G CA -0.207 44.776 45.100 -0.193 0.000 0.665 63 G HN 0.948 nan 8.290 nan 0.000 0.528 64 G N -0.307 108.098 108.800 -0.657 0.000 2.476 64 G HA2 0.533 4.493 3.960 -0.000 0.000 0.269 64 G HA3 0.533 4.493 3.960 -0.000 0.000 0.269 64 G C 0.087 174.666 174.900 -0.534 0.000 1.195 64 G CA -0.562 44.030 45.100 -0.845 0.000 0.843 64 G HN 0.407 nan 8.290 nan 0.000 0.545 65 K N 0.604 120.791 120.400 -0.355 0.000 2.312 65 K HA 0.499 4.819 4.320 -0.000 0.000 0.287 65 K C 0.019 176.520 176.600 -0.165 0.000 1.062 65 K CA -0.023 56.007 56.287 -0.428 0.000 0.934 65 K CB 1.405 33.289 32.500 -1.026 0.000 1.027 65 K HN 0.495 nan 8.250 nan 0.000 0.478 66 A N 3.963 126.760 122.820 -0.037 0.000 2.374 66 A HA 0.705 5.025 4.320 -0.000 0.000 0.317 66 A C -1.083 176.680 177.584 0.299 0.000 1.094 66 A CA -0.848 51.273 52.037 0.139 0.000 0.765 66 A CB 0.974 19.980 19.000 0.010 0.000 1.268 66 A HN 0.826 nan 8.150 nan 0.000 0.438 67 I N 2.327 123.084 120.570 0.311 0.000 2.534 67 I HA 0.380 4.550 4.170 -0.000 0.000 0.288 67 I C -0.928 175.270 176.117 0.135 0.000 1.077 67 I CA -0.947 60.495 61.300 0.236 0.000 1.051 67 I CB 1.442 39.555 38.000 0.187 0.000 1.234 67 I HN 0.588 nan 8.210 nan 0.000 0.425 68 M N 6.217 125.873 119.600 0.094 0.000 2.217 68 M HA 0.271 4.751 4.480 -0.000 0.000 0.354 68 M C 0.190 176.527 176.300 0.061 0.000 1.225 68 M CA 0.163 55.503 55.300 0.067 0.000 1.137 68 M CB 0.747 33.373 32.600 0.043 0.000 1.576 68 M HN 0.678 nan 8.290 nan 0.000 0.461 69 T N 1.455 116.051 114.554 0.070 0.000 2.910 69 T HA 0.644 4.994 4.350 -0.000 0.000 0.287 69 T C 0.111 174.825 174.700 0.023 0.000 1.050 69 T CA -1.150 61.003 62.100 0.089 0.000 1.011 69 T CB 1.703 70.677 68.868 0.175 0.000 1.195 69 T HN 0.605 nan 8.240 nan 0.000 0.540 70 R N 1.547 121.994 120.500 -0.087 0.000 2.594 70 R HA 0.206 4.546 4.340 -0.000 0.000 0.272 70 R C 1.531 177.694 176.300 -0.229 0.000 1.074 70 R CA -0.176 55.776 56.100 -0.247 0.000 1.105 70 R CB 0.349 30.378 30.300 -0.452 0.000 1.008 70 R HN 0.825 nan 8.270 nan 0.000 0.472 71 N N 1.365 119.984 118.700 -0.136 0.000 2.412 71 N HA -0.111 4.629 4.740 -0.000 0.000 0.184 71 N C -0.035 175.433 175.510 -0.071 0.000 1.101 71 N CA 0.692 53.705 53.050 -0.062 0.000 0.881 71 N CB 0.122 38.593 38.487 -0.028 0.000 0.969 71 N HN 0.606 nan 8.380 nan 0.000 0.459 72 D N -0.780 119.530 120.400 -0.150 0.000 2.349 72 D HA -0.054 4.586 4.640 -0.000 0.000 0.224 72 D C 0.016 176.286 176.300 -0.050 0.000 1.029 72 D CA -0.009 53.932 54.000 -0.099 0.000 0.879 72 D CB -0.350 40.388 40.800 -0.103 0.000 0.906 72 D HN 0.133 nan 8.370 nan 0.000 0.528 73 H N 1.583 120.658 119.070 0.008 0.000 3.026 73 H HA 0.036 4.592 4.556 -0.000 0.000 0.289 73 H C 1.172 176.507 175.328 0.011 0.000 1.022 73 H CA 0.201 56.254 56.048 0.007 0.000 1.477 73 H CB 0.715 30.476 29.762 -0.000 0.000 1.510 73 H HN 0.521 nan 8.280 nan 0.000 0.535 74 E N 1.477 121.764 120.200 0.145 0.000 2.511 74 E HA 0.016 4.366 4.350 -0.000 0.000 0.196 74 E C -0.173 176.467 176.600 0.066 0.000 1.066 74 E CA 0.007 56.458 56.400 0.085 0.000 0.871 74 E CB 0.351 30.090 29.700 0.065 0.000 0.863 74 E HN 0.429 nan 8.360 nan 0.000 0.520 75 S N -1.948 113.787 115.700 0.058 0.000 2.587 75 S HA 0.469 4.938 4.470 -0.000 0.000 0.269 75 S C 0.772 175.345 174.600 -0.045 0.000 1.154 75 S CA -0.603 57.603 58.200 0.011 0.000 0.824 75 S CB 0.890 64.092 63.200 0.003 0.000 1.118 75 S HN 0.030 nan 8.310 nan 0.000 0.462 76 G N 0.316 109.085 108.800 -0.051 0.000 2.534 76 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 76 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 76 G C 0.840 175.628 174.900 -0.187 0.000 1.128 76 G CA 1.197 46.251 45.100 -0.076 0.000 0.784 76 G HN 0.755 nan 8.290 nan 0.000 0.542 77 T N 0.662 115.059 114.554 -0.261 0.000 2.978 77 T HA -0.012 4.338 4.350 -0.000 0.000 0.262 77 T C 1.863 176.243 174.700 -0.533 0.000 1.063 77 T CA 0.940 62.742 62.100 -0.496 0.000 1.140 77 T CB -0.080 68.384 68.868 -0.674 0.000 0.886 77 T HN 0.161 nan 8.240 nan 0.000 0.470 78 D N 1.188 121.366 120.400 -0.371 0.000 2.144 78 D HA -0.053 4.587 4.640 -0.000 0.000 0.200 78 D C 2.214 178.049 176.300 -0.775 0.000 0.978 78 D CA 0.801 54.554 54.000 -0.411 0.000 0.833 78 D CB -0.145 40.513 40.800 -0.236 0.000 0.961 78 D HN 0.302 nan 8.370 nan 0.000 0.470 79 R N 0.314 120.390 120.500 -0.707 0.000 2.092 79 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 79 R C 2.262 178.351 176.300 -0.353 0.000 1.119 79 R CA 0.637 56.397 56.100 -0.568 0.000 0.970 79 R CB -0.291 29.892 30.300 -0.195 0.000 0.864 79 R HN 0.063 nan 8.270 nan 0.000 0.440 80 L N 0.476 121.487 121.223 -0.353 0.000 2.083 80 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 80 L C 1.972 178.566 176.870 -0.461 0.000 1.083 80 L CA 1.416 56.045 54.840 -0.351 0.000 0.752 80 L CB -0.242 41.587 42.059 -0.382 0.000 0.899 80 L HN 0.011 nan 8.230 nan 0.000 0.433 81 V N -0.301 119.322 119.914 -0.486 0.000 2.343 81 V HA -0.302 3.818 4.120 -0.000 0.000 0.247 81 V C 2.573 178.463 176.094 -0.340 0.000 1.051 81 V CA 2.036 64.064 62.300 -0.452 0.000 1.036 81 V CB -0.639 30.996 31.823 -0.312 0.000 0.654 81 V HN 0.588 nan 8.190 nan 0.000 0.451 82 E N 0.025 120.105 120.200 -0.200 0.000 2.072 82 E HA -0.173 4.177 4.350 -0.000 0.000 0.191 82 E C 2.219 178.767 176.600 -0.086 0.000 0.985 82 E CA 1.460 57.853 56.400 -0.012 0.000 0.801 82 E CB 0.024 29.790 29.700 0.110 0.000 0.750 82 E HN 0.428 nan 8.360 nan 0.000 0.452 83 V N 1.955 121.765 119.914 -0.174 0.000 2.407 83 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 83 V C 2.509 178.440 176.094 -0.271 0.000 1.055 83 V CA 1.747 63.925 62.300 -0.205 0.000 1.049 83 V CB -0.515 31.196 31.823 -0.188 0.000 0.662 83 V HN 0.494 nan 8.190 nan 0.000 0.455 84 M N -0.280 119.057 119.600 -0.440 0.000 2.149 84 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 84 M C 2.175 178.270 176.300 -0.342 0.000 1.064 84 M CA 1.975 56.916 55.300 -0.598 0.000 1.102 84 M CB -0.969 31.064 32.600 -0.945 0.000 1.369 84 M HN 0.452 nan 8.290 nan 0.000 0.408 85 H N 0.137 119.111 119.070 -0.159 0.000 2.491 85 H HA -0.011 4.544 4.556 -0.000 0.000 0.290 85 H C 1.723 177.006 175.328 -0.076 0.000 1.050 85 H CA 1.224 57.217 56.048 -0.092 0.000 1.309 85 H CB 0.037 29.753 29.762 -0.077 0.000 1.392 85 H HN 0.517 nan 8.280 nan 0.000 0.554 86 K N 0.254 120.645 120.400 -0.015 0.000 2.287 86 K HA 0.153 4.473 4.320 -0.000 0.000 0.199 86 K C 0.359 176.885 176.600 -0.122 0.000 1.061 86 K CA 0.202 56.450 56.287 -0.066 0.000 0.976 86 K CB 1.096 33.533 32.500 -0.105 0.000 0.898 86 K HN -0.129 nan 8.250 nan 0.000 0.492 87 V N 3.166 122.974 119.914 -0.176 0.000 2.333 87 V HA 0.132 4.252 4.120 -0.000 0.000 0.274 87 V C -0.160 175.953 176.094 0.032 0.000 1.028 87 V CA -0.758 61.435 62.300 -0.179 0.000 0.851 87 V CB 1.103 32.660 31.823 -0.445 0.000 1.000 87 V HN 0.178 nan 8.190 nan 0.000 0.456 88 E N 3.672 123.889 120.200 0.028 0.000 2.338 88 E HA 0.619 4.969 4.350 -0.000 0.000 0.272 88 E C -0.225 176.360 176.600 -0.026 0.000 1.029 88 E CA 0.033 56.465 56.400 0.054 0.000 0.872 88 E CB 1.144 30.865 29.700 0.034 0.000 1.015 88 E HN 0.899 nan 8.360 nan 0.000 0.417 89 A N 3.863 126.627 122.820 -0.094 0.000 2.567 89 A HA 0.201 4.521 4.320 -0.000 0.000 0.291 89 A C -0.655 176.773 177.584 -0.260 0.000 1.048 89 A CA -0.674 51.177 52.037 -0.310 0.000 0.661 89 A CB 1.059 19.625 19.000 -0.723 0.000 1.288 89 A HN 0.692 nan 8.150 nan 0.000 0.424 90 D N -0.125 120.154 120.400 -0.202 0.000 2.277 90 D HA 0.198 4.838 4.640 -0.000 0.000 0.209 90 D C 0.209 176.454 176.300 -0.092 0.000 0.970 90 D CA 1.390 55.338 54.000 -0.085 0.000 0.874 90 D CB 0.394 41.167 40.800 -0.044 0.000 0.982 90 D HN 0.488 nan 8.370 nan 0.000 0.504 91 I N 0.665 121.109 120.570 -0.211 0.000 2.466 91 I HA 0.211 4.381 4.170 -0.000 0.000 0.289 91 I C -1.273 174.687 176.117 -0.262 0.000 1.026 91 I CA -0.844 60.384 61.300 -0.119 0.000 1.078 91 I CB 1.793 39.763 38.000 -0.050 0.000 1.249 91 I HN -0.255 nan 8.210 nan 0.000 0.429 92 Y N 6.291 126.640 120.300 0.082 0.000 2.335 92 Y HA 0.575 5.125 4.550 -0.000 0.000 0.338 92 Y C 0.019 176.005 175.900 0.144 0.000 0.977 92 Y CA -0.619 57.536 58.100 0.092 0.000 1.114 92 Y CB 1.468 39.968 38.460 0.065 0.000 1.182 92 Y HN 0.320 nan 8.280 nan 0.000 0.463 93 I N 3.096 123.796 120.570 0.216 0.000 2.377 93 I HA 0.251 4.421 4.170 -0.000 0.000 0.293 93 I C -0.569 175.668 176.117 0.200 0.000 0.987 93 I CA -0.743 60.659 61.300 0.169 0.000 1.185 93 I CB 1.504 39.551 38.000 0.077 0.000 1.341 93 I HN 0.563 nan 8.210 nan 0.000 0.455 94 N N 6.956 125.792 118.700 0.226 0.000 2.501 94 N HA 0.456 5.196 4.740 -0.000 0.000 0.245 94 N C -1.284 174.324 175.510 0.164 0.000 0.974 94 N CA -0.263 52.920 53.050 0.222 0.000 0.941 94 N CB 0.769 39.449 38.487 0.322 0.000 1.122 94 N HN 0.465 nan 8.380 nan 0.000 0.507 95 L N 2.218 123.514 121.223 0.122 0.000 2.322 95 L HA 0.425 4.765 4.340 -0.000 0.000 0.279 95 L C 0.054 176.978 176.870 0.090 0.000 1.036 95 L CA -1.075 53.816 54.840 0.085 0.000 0.807 95 L CB 1.517 43.614 42.059 0.063 0.000 1.226 95 L HN 0.331 nan 8.230 nan 0.000 0.433 96 Q N 1.671 121.513 119.800 0.070 0.000 2.296 96 Q HA 0.118 4.458 4.340 -0.000 0.000 0.262 96 Q C 1.034 177.075 176.000 0.068 0.000 0.981 96 Q CA 0.072 55.915 55.803 0.067 0.000 0.905 96 Q CB 1.342 30.107 28.738 0.046 0.000 1.186 96 Q HN 0.850 nan 8.270 nan 0.000 0.399 97 G N 2.510 111.358 108.800 0.079 0.000 2.498 97 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 97 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 97 G C 0.459 175.399 174.900 0.067 0.000 1.119 97 G CA 0.718 45.871 45.100 0.088 0.000 0.766 97 G HN 0.643 nan 8.290 nan 0.000 0.552 98 D N -0.375 120.054 120.400 0.047 0.000 2.368 98 D HA 0.068 4.708 4.640 -0.000 0.000 0.218 98 D C 0.388 176.698 176.300 0.017 0.000 1.112 98 D CA -0.204 53.813 54.000 0.029 0.000 0.834 98 D CB -0.016 40.795 40.800 0.019 0.000 0.953 98 D HN 0.283 nan 8.370 nan 0.000 0.505 99 E N 1.578 121.790 120.200 0.020 0.000 2.751 99 E HA 0.147 4.497 4.350 -0.000 0.000 0.219 99 E C -1.795 174.808 176.600 0.005 0.000 1.060 99 E CA -1.639 54.764 56.400 0.005 0.000 0.893 99 E CB 1.603 31.304 29.700 0.002 0.000 1.300 99 E HN 0.091 nan 8.360 nan 0.000 0.433 100 P HA -0.127 nan 4.420 nan 0.000 0.226 100 P C 0.802 178.080 177.300 -0.038 0.000 1.153 100 P CA 0.912 64.005 63.100 -0.011 0.000 0.777 100 P CB 0.251 31.912 31.700 -0.065 0.000 0.794 101 M N -0.602 118.971 119.600 -0.046 0.000 2.551 101 M HA 0.136 4.616 4.480 -0.000 0.000 0.252 101 M C 0.605 176.885 176.300 -0.034 0.000 1.219 101 M CA -0.868 54.403 55.300 -0.049 0.000 0.978 101 M CB -0.225 32.339 32.600 -0.059 0.000 1.533 101 M HN -0.131 nan 8.290 nan 0.000 0.474 102 I N 1.624 122.182 120.570 -0.021 0.000 2.710 102 I HA -0.030 4.140 4.170 -0.000 0.000 0.286 102 I C 0.258 176.362 176.117 -0.022 0.000 1.181 102 I CA 0.507 61.795 61.300 -0.020 0.000 1.430 102 I CB 0.393 38.387 38.000 -0.010 0.000 1.367 102 I HN 0.212 nan 8.210 nan 0.000 0.577 103 R N 8.173 128.657 120.500 -0.027 0.000 2.207 103 R HA 0.277 4.617 4.340 -0.000 0.000 0.334 103 R C -1.778 174.505 176.300 -0.028 0.000 1.013 103 R CA -1.365 54.718 56.100 -0.028 0.000 0.858 103 R CB 0.588 30.869 30.300 -0.031 0.000 1.094 103 R HN 0.490 nan 8.270 nan 0.000 0.457 104 P HA -0.186 nan 4.420 nan 0.000 0.217 104 P C 0.996 178.274 177.300 -0.037 0.000 1.148 104 P CA 1.086 64.167 63.100 -0.032 0.000 0.828 104 P CB 0.286 31.967 31.700 -0.031 0.000 0.783 105 R N -0.230 120.250 120.500 -0.034 0.000 2.092 105 R HA -0.102 4.238 4.340 -0.000 0.000 0.231 105 R C 1.641 177.914 176.300 -0.044 0.000 1.119 105 R CA 1.502 57.580 56.100 -0.038 0.000 0.970 105 R CB -1.173 29.108 30.300 -0.031 0.000 0.864 105 R HN 0.104 nan 8.270 nan 0.000 0.440 106 D N -0.875 119.501 120.400 -0.039 0.000 2.144 106 D HA -0.111 4.529 4.640 -0.000 0.000 0.199 106 D C 1.709 177.976 176.300 -0.055 0.000 0.984 106 D CA 1.203 55.180 54.000 -0.038 0.000 0.834 106 D CB -0.024 40.761 40.800 -0.025 0.000 0.955 106 D HN 0.060 nan 8.370 nan 0.000 0.465 107 V N 0.808 120.690 119.914 -0.052 0.000 2.548 107 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 107 V C 2.111 178.157 176.094 -0.080 0.000 1.055 107 V CA 1.354 63.619 62.300 -0.058 0.000 1.065 107 V CB -0.444 31.354 31.823 -0.042 0.000 0.681 107 V HN 0.179 nan 8.190 nan 0.000 0.462 108 E N 0.026 120.179 120.200 -0.077 0.000 2.150 108 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 108 E C 2.291 178.813 176.600 -0.129 0.000 0.985 108 E CA 1.559 57.906 56.400 -0.087 0.000 0.814 108 E CB -0.204 29.456 29.700 -0.066 0.000 0.752 108 E HN 0.553 nan 8.360 nan 0.000 0.466 109 T N 1.452 115.919 114.554 -0.145 0.000 2.746 109 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 109 T C 1.788 176.238 174.700 -0.416 0.000 1.039 109 T CA 0.757 62.725 62.100 -0.221 0.000 1.142 109 T CB -0.181 68.595 68.868 -0.153 0.000 0.866 109 T HN 0.037 nan 8.240 nan 0.000 0.444 110 L N 0.863 121.888 121.223 -0.330 0.000 2.017 110 L HA 0.082 4.422 4.340 -0.000 0.000 0.208 110 L C 2.197 178.890 176.870 -0.295 0.000 1.073 110 L CA 1.534 56.158 54.840 -0.360 0.000 0.745 110 L CB -0.699 41.270 42.059 -0.150 0.000 0.894 110 L HN 0.238 nan 8.230 nan 0.000 0.432 111 L N -1.111 120.001 121.223 -0.185 0.000 2.083 111 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 111 L C 2.568 179.357 176.870 -0.136 0.000 1.083 111 L CA 1.375 56.140 54.840 -0.124 0.000 0.752 111 L CB -0.205 41.802 42.059 -0.086 0.000 0.899 111 L HN 0.431 nan 8.230 nan 0.000 0.433 112 Q N -0.131 119.565 119.800 -0.175 0.000 2.119 112 Q HA -0.120 4.219 4.340 -0.000 0.000 0.201 112 Q C 1.939 177.841 176.000 -0.164 0.000 0.972 112 Q CA 1.812 57.528 55.803 -0.145 0.000 0.847 112 Q CB -0.525 28.130 28.738 -0.137 0.000 0.903 112 Q HN 0.466 nan 8.270 nan 0.000 0.433 113 G N 0.045 108.640 108.800 -0.342 0.000 2.418 113 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 113 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 113 G C 1.291 176.188 174.900 -0.006 0.000 1.158 113 G CA 1.043 45.972 45.100 -0.286 0.000 0.771 113 G HN 0.276 nan 8.290 nan 0.000 0.545 114 M N 0.244 119.818 119.600 -0.044 0.000 2.159 114 M HA 0.044 4.524 4.480 -0.000 0.000 0.263 114 M C 2.571 178.882 176.300 0.019 0.000 1.063 114 M CA 1.022 56.337 55.300 0.025 0.000 1.110 114 M CB -0.839 31.766 32.600 0.008 0.000 1.374 114 M HN 0.216 nan 8.290 nan 0.000 0.411 115 R N -0.072 120.422 120.500 -0.010 0.000 2.115 115 R HA -0.091 4.249 4.340 -0.000 0.000 0.226 115 R C 1.296 177.601 176.300 0.009 0.000 1.100 115 R CA 0.862 56.960 56.100 -0.004 0.000 0.980 115 R CB -0.154 30.134 30.300 -0.021 0.000 0.875 115 R HN 0.346 nan 8.270 nan 0.000 0.445 116 D N 0.262 120.672 120.400 0.015 0.000 2.347 116 D HA -0.057 4.583 4.640 -0.000 0.000 0.215 116 D C -0.263 176.066 176.300 0.048 0.000 0.976 116 D CA 1.034 55.053 54.000 0.031 0.000 0.884 116 D CB 0.123 40.946 40.800 0.039 0.000 0.915 116 D HN 0.038 nan 8.370 nan 0.000 0.526 117 D N -1.156 119.279 120.400 0.058 0.000 2.330 117 D HA 0.168 4.808 4.640 -0.000 0.000 0.249 117 D C -2.135 174.199 176.300 0.057 0.000 1.306 117 D CA -1.846 52.191 54.000 0.062 0.000 0.956 117 D CB 1.731 42.581 40.800 0.084 0.000 1.261 117 D HN -0.238 nan 8.370 nan 0.000 0.544 118 P HA -0.049 nan 4.420 nan 0.000 0.219 118 P C 0.937 178.265 177.300 0.047 0.000 1.146 118 P CA 0.909 64.033 63.100 0.040 0.000 0.808 118 P CB 0.385 32.104 31.700 0.031 0.000 0.779 119 A N -1.308 121.540 122.820 0.048 0.000 2.169 119 A HA 0.025 4.345 4.320 -0.000 0.000 0.212 119 A C 0.936 178.556 177.584 0.060 0.000 1.153 119 A CA 0.042 52.109 52.037 0.049 0.000 0.756 119 A CB -1.001 18.023 19.000 0.041 0.000 0.813 119 A HN 0.146 nan 8.150 nan 0.000 0.471 120 L N 0.922 122.187 121.223 0.070 0.000 2.433 120 L HA 0.291 4.631 4.340 -0.000 0.000 0.275 120 L C -1.782 175.144 176.870 0.093 0.000 1.128 120 L CA -1.540 53.351 54.840 0.085 0.000 0.875 120 L CB 0.958 43.082 42.059 0.109 0.000 1.171 120 L HN -0.015 nan 8.230 nan 0.000 0.463 121 P HA 0.020 nan 4.420 nan 0.000 0.215 121 P C -0.698 176.682 177.300 0.134 0.000 1.160 121 P CA 0.588 63.758 63.100 0.117 0.000 0.869 121 P CB 0.344 32.114 31.700 0.116 0.000 0.782 122 V N -1.278 118.708 119.914 0.119 0.000 2.925 122 V HA 0.754 4.874 4.120 -0.000 0.000 0.311 122 V C -0.630 175.525 176.094 0.101 0.000 1.104 122 V CA -1.016 61.332 62.300 0.080 0.000 0.954 122 V CB 1.874 33.746 31.823 0.081 0.000 1.022 122 V HN 0.062 nan 8.190 nan 0.000 0.427 123 A N 1.902 124.773 122.820 0.086 0.000 2.435 123 A HA 0.965 5.285 4.320 -0.000 0.000 0.304 123 A C -0.540 177.116 177.584 0.121 0.000 1.064 123 A CA -0.446 51.702 52.037 0.186 0.000 0.727 123 A CB 2.351 21.526 19.000 0.291 0.000 1.284 123 A HN 0.863 nan 8.150 nan 0.000 0.415 124 T N 0.363 115.015 114.554 0.163 0.000 2.681 124 T HA 0.711 5.061 4.350 -0.000 0.000 0.296 124 T C -1.370 173.422 174.700 0.153 0.000 1.157 124 T CA -0.409 61.716 62.100 0.042 0.000 1.025 124 T CB 0.803 69.644 68.868 -0.045 0.000 1.441 124 T HN 0.605 nan 8.240 nan 0.000 0.504 125 L N 1.141 122.417 121.223 0.087 0.000 2.301 125 L HA 0.897 5.237 4.340 -0.000 0.000 0.264 125 L C -0.412 176.543 176.870 0.142 0.000 1.016 125 L CA -0.992 53.920 54.840 0.120 0.000 0.821 125 L CB 2.055 44.144 42.059 0.050 0.000 1.346 125 L HN 1.022 nan 8.230 nan 0.000 0.429 126 C N -0.647 118.729 119.300 0.126 0.000 3.311 126 C HA 0.851 5.311 4.460 -0.000 0.000 0.325 126 C C -1.099 173.964 174.990 0.122 0.000 1.352 126 C CA -0.724 58.347 59.018 0.089 0.000 1.308 126 C CB 1.278 29.061 27.740 0.071 0.000 1.619 126 C HN 1.000 nan 8.230 nan 0.000 0.469 127 H N 0.140 119.237 119.070 0.045 0.000 3.046 127 H HA 0.799 5.355 4.556 0.000 0.000 0.361 127 H C -0.455 174.896 175.328 0.039 0.000 1.235 127 H CA 0.126 56.194 56.048 0.033 0.000 1.146 127 H CB 0.925 30.699 29.762 0.020 0.000 1.859 127 H HN 1.398 nan 8.280 nan 0.000 0.548 128 A N 2.447 125.388 122.820 0.203 0.000 2.498 128 A HA 0.509 4.829 4.320 -0.000 0.000 0.239 128 A C 0.214 177.911 177.584 0.188 0.000 1.068 128 A CA 0.331 52.451 52.037 0.139 0.000 0.766 128 A CB -0.741 18.325 19.000 0.111 0.000 1.003 128 A HN 0.842 nan 8.150 nan 0.000 0.497 129 I N -0.749 119.889 120.570 0.113 0.000 3.074 129 I HA 0.697 4.867 4.170 -0.000 0.000 0.310 129 I C 0.165 176.345 176.117 0.105 0.000 1.153 129 I CA -0.781 60.582 61.300 0.104 0.000 0.993 129 I CB 2.111 40.133 38.000 0.036 0.000 1.237 129 I HN 0.614 nan 8.210 nan 0.000 0.443 130 S N 2.274 118.011 115.700 0.061 0.000 2.645 130 S HA 0.587 5.056 4.470 -0.000 0.000 0.266 130 S C 1.174 175.749 174.600 -0.041 0.000 1.258 130 S CA -0.093 58.133 58.200 0.044 0.000 0.990 130 S CB 1.492 64.703 63.200 0.018 0.000 0.967 130 S HN 1.022 nan 8.310 nan 0.000 0.556 131 A N 1.074 123.861 122.820 -0.055 0.000 1.933 131 A HA 0.173 4.493 4.320 -0.000 0.000 0.218 131 A C 2.362 179.783 177.584 -0.272 0.000 1.175 131 A CA 1.683 53.558 52.037 -0.269 0.000 0.628 131 A CB -1.670 17.278 19.000 -0.088 0.000 0.814 131 A HN 1.306 nan 8.150 nan 0.000 0.444 132 A N -0.264 122.474 122.820 -0.135 0.000 1.933 132 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 132 A C 1.933 179.453 177.584 -0.107 0.000 1.175 132 A CA 1.601 53.575 52.037 -0.104 0.000 0.628 132 A CB -0.460 18.506 19.000 -0.056 0.000 0.814 132 A HN 0.626 nan 8.150 nan 0.000 0.444 133 E N -0.464 119.678 120.200 -0.097 0.000 2.152 133 E HA -0.027 4.323 4.350 -0.000 0.000 0.192 133 E C 2.114 178.646 176.600 -0.113 0.000 0.983 133 E CA 0.684 57.040 56.400 -0.074 0.000 0.818 133 E CB -0.196 29.485 29.700 -0.030 0.000 0.758 133 E HN 0.612 nan 8.360 nan 0.000 0.467 134 A N 1.137 123.825 122.820 -0.221 0.000 2.119 134 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 134 A C 2.246 179.692 177.584 -0.229 0.000 1.153 134 A CA 1.131 52.993 52.037 -0.292 0.000 0.692 134 A CB -0.255 18.303 19.000 -0.737 0.000 0.799 134 A HN 0.259 nan 8.150 nan 0.000 0.458 135 A N -0.395 122.309 122.820 -0.195 0.000 2.014 135 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 135 A C 0.828 178.376 177.584 -0.059 0.000 1.163 135 A CA 0.474 52.439 52.037 -0.120 0.000 0.652 135 A CB -0.130 18.809 19.000 -0.102 0.000 0.808 135 A HN 0.366 nan 8.150 nan 0.000 0.449 136 E N 0.505 120.673 120.200 -0.052 0.000 2.299 136 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 136 E C -1.668 174.929 176.600 -0.006 0.000 1.043 136 E CA -2.227 54.160 56.400 -0.022 0.000 0.895 136 E CB 0.688 30.377 29.700 -0.019 0.000 1.011 136 E HN 0.307 nan 8.360 nan 0.000 0.432 137 P HA -0.125 nan 4.420 nan 0.000 0.226 137 P C 1.018 178.333 177.300 0.025 0.000 1.153 137 P CA 0.825 63.939 63.100 0.023 0.000 0.777 137 P CB 0.349 32.065 31.700 0.026 0.000 0.794 138 S N -1.838 113.873 115.700 0.018 0.000 2.474 138 S HA -0.011 4.459 4.470 -0.000 0.000 0.235 138 S C 1.022 175.635 174.600 0.023 0.000 0.997 138 S CA 0.502 58.714 58.200 0.020 0.000 0.949 138 S CB -1.342 61.866 63.200 0.014 0.000 0.766 138 S HN 0.058 nan 8.310 nan 0.000 0.517 139 T N 2.434 116.999 114.554 0.019 0.000 2.837 139 T HA 0.559 4.909 4.350 -0.000 0.000 0.285 139 T C -0.588 174.138 174.700 0.043 0.000 0.984 139 T CA -0.512 61.600 62.100 0.020 0.000 1.049 139 T CB 1.706 70.574 68.868 -0.000 0.000 0.947 139 T HN 0.055 nan 8.240 nan 0.000 0.472 140 V N 4.471 124.427 119.914 0.071 0.000 2.370 140 V HA 0.405 4.525 4.120 -0.000 0.000 0.279 140 V C 0.101 176.278 176.094 0.139 0.000 1.029 140 V CA -0.775 61.601 62.300 0.126 0.000 0.870 140 V CB 1.220 33.169 31.823 0.209 0.000 0.984 140 V HN 0.662 nan 8.190 nan 0.000 0.451 141 K N 2.996 123.463 120.400 0.112 0.000 2.098 141 K HA 0.765 5.085 4.320 -0.000 0.000 0.258 141 K C -0.815 175.795 176.600 0.018 0.000 0.973 141 K CA -0.428 55.913 56.287 0.089 0.000 0.898 141 K CB 2.013 34.587 32.500 0.124 0.000 1.057 141 K HN 0.436 nan 8.250 nan 0.000 0.447 142 V N 1.921 121.792 119.914 -0.072 0.000 2.888 142 V HA 0.590 4.710 4.120 -0.000 0.000 0.309 142 V C -1.609 174.353 176.094 -0.220 0.000 1.114 142 V CA -0.745 61.364 62.300 -0.318 0.000 0.940 142 V CB 2.149 33.666 31.823 -0.509 0.000 1.021 142 V HN 0.402 nan 8.190 nan 0.000 0.426 143 V N 6.632 126.398 119.914 -0.246 0.000 2.495 143 V HA 0.696 4.816 4.120 -0.000 0.000 0.298 143 V C -0.100 175.880 176.094 -0.189 0.000 1.031 143 V CA -0.215 61.990 62.300 -0.159 0.000 0.871 143 V CB 1.800 33.573 31.823 -0.083 0.000 0.988 143 V HN 0.979 nan 8.190 nan 0.000 0.432 144 V N 2.148 121.969 119.914 -0.154 0.000 3.019 144 V HA 0.810 4.930 4.120 -0.000 0.000 0.317 144 V C -0.312 175.720 176.094 -0.104 0.000 1.094 144 V CA -0.815 61.398 62.300 -0.144 0.000 1.000 144 V CB 2.091 33.823 31.823 -0.152 0.000 1.060 144 V HN 0.894 nan 8.190 nan 0.000 0.443 145 N N 0.079 118.724 118.700 -0.092 0.000 2.566 145 N HA 0.304 5.044 4.740 -0.000 0.000 0.299 145 N C 1.107 176.576 175.510 -0.070 0.000 1.277 145 N CA 0.195 53.203 53.050 -0.070 0.000 0.965 145 N CB -0.128 38.326 38.487 -0.055 0.000 1.142 145 N HN 0.880 nan 8.380 nan 0.000 0.596 146 T N -2.431 112.090 114.554 -0.055 0.000 2.803 146 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 146 T C 1.329 175.995 174.700 -0.057 0.000 1.052 146 T CA 1.053 63.123 62.100 -0.049 0.000 1.136 146 T CB -0.311 68.535 68.868 -0.035 0.000 0.864 146 T HN 0.491 nan 8.240 nan 0.000 0.467 147 R N 1.137 121.600 120.500 -0.062 0.000 2.319 147 R HA 0.179 4.519 4.340 -0.000 0.000 0.204 147 R C 0.646 176.873 176.300 -0.123 0.000 0.954 147 R CA 0.125 56.182 56.100 -0.072 0.000 1.066 147 R CB -0.202 30.066 30.300 -0.053 0.000 0.991 147 R HN 0.552 nan 8.270 nan 0.000 0.486 148 Q N 0.009 119.729 119.800 -0.134 0.000 2.460 148 Q HA -0.164 4.176 4.340 -0.000 0.000 0.248 148 Q C -1.011 174.867 176.000 -0.203 0.000 0.847 148 Q CA 0.791 56.480 55.803 -0.191 0.000 1.214 148 Q CB -1.055 27.513 28.738 -0.282 0.000 1.523 148 Q HN 0.330 nan 8.270 nan 0.000 0.602 149 D N 0.413 120.729 120.400 -0.141 0.000 2.304 149 D HA 0.417 5.057 4.640 -0.000 0.000 0.250 149 D C 0.222 176.454 176.300 -0.114 0.000 1.107 149 D CA 0.320 54.256 54.000 -0.107 0.000 0.885 149 D CB 0.870 41.633 40.800 -0.061 0.000 1.192 149 D HN 0.339 nan 8.370 nan 0.000 0.436 150 A N 2.776 125.527 122.820 -0.115 0.000 2.488 150 A HA 0.174 4.494 4.320 -0.000 0.000 0.249 150 A C 1.218 178.726 177.584 -0.126 0.000 1.083 150 A CA -0.129 51.780 52.037 -0.213 0.000 0.768 150 A CB 0.184 18.996 19.000 -0.313 0.000 1.017 150 A HN 0.712 nan 8.150 nan 0.000 0.496 151 L N 0.918 122.056 121.223 -0.141 0.000 2.221 151 L HA 0.221 4.561 4.340 -0.000 0.000 0.202 151 L C 0.242 177.159 176.870 0.077 0.000 1.074 151 L CA 0.799 55.621 54.840 -0.030 0.000 0.795 151 L CB -0.047 41.993 42.059 -0.031 0.000 0.960 151 L HN 0.788 nan 8.230 nan 0.000 0.458 152 Y N -1.356 118.820 120.300 -0.208 0.000 2.662 152 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 152 Y C -1.756 173.973 175.900 -0.286 0.000 1.185 152 Y CA -1.789 56.239 58.100 -0.121 0.000 1.074 152 Y CB 1.284 39.723 38.460 -0.035 0.000 1.330 152 Y HN -0.215 nan 8.280 nan 0.000 0.458 153 F N 2.624 122.133 119.950 -0.735 0.000 2.520 153 F HA 0.738 5.265 4.527 -0.000 0.000 0.322 153 F C 0.043 175.382 175.800 -0.768 0.000 1.103 153 F CA -0.486 57.188 58.000 -0.542 0.000 0.926 153 F CB 2.282 41.048 39.000 -0.389 0.000 1.154 153 F HN 0.389 nan 8.300 nan 0.000 0.453 154 S N 1.629 117.238 115.700 -0.151 0.000 2.565 154 S HA 0.460 4.930 4.470 -0.000 0.000 0.269 154 S C 0.194 174.828 174.600 0.057 0.000 1.153 154 S CA -0.762 57.407 58.200 -0.052 0.000 0.835 154 S CB 1.554 64.826 63.200 0.120 0.000 1.122 154 S HN 0.733 nan 8.310 nan 0.000 0.462 155 R N 0.724 121.267 120.500 0.073 0.000 2.246 155 R HA 0.251 4.591 4.340 -0.000 0.000 0.199 155 R C 0.342 176.689 176.300 0.078 0.000 0.984 155 R CA 0.217 56.358 56.100 0.070 0.000 1.015 155 R CB 0.041 30.377 30.300 0.061 0.000 0.930 155 R HN 0.438 nan 8.270 nan 0.000 0.475 156 S N 1.803 117.569 115.700 0.110 0.000 2.580 156 S HA 0.195 4.665 4.470 -0.000 0.000 0.274 156 S C -2.372 172.310 174.600 0.135 0.000 1.329 156 S CA -1.024 57.248 58.200 0.121 0.000 1.036 156 S CB 1.204 64.494 63.200 0.150 0.000 0.919 156 S HN -0.084 nan 8.310 nan 0.000 0.515 157 P HA 0.262 nan 4.420 nan 0.000 0.275 157 P C -0.809 176.667 177.300 0.293 0.000 1.276 157 P CA -0.052 63.143 63.100 0.157 0.000 0.782 157 P CB -0.179 31.548 31.700 0.045 0.000 0.851 158 I N 2.251 123.012 120.570 0.318 0.000 2.509 158 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 158 I C -2.618 173.582 176.117 0.138 0.000 1.020 158 I CA -3.300 58.142 61.300 0.237 0.000 1.088 158 I CB 2.698 40.809 38.000 0.184 0.000 1.267 158 I HN 0.080 nan 8.210 nan 0.000 0.430 159 P HA 0.050 nan 4.420 nan 0.000 0.274 159 P C -1.065 176.317 177.300 0.137 0.000 1.237 159 P CA -0.008 63.105 63.100 0.022 0.000 0.793 159 P CB 0.662 32.313 31.700 -0.083 0.000 0.977 160 Y N 3.940 124.277 120.300 0.062 0.000 2.610 160 Y HA 0.087 4.637 4.550 0.000 0.000 0.332 160 Y C -1.301 174.647 175.900 0.080 0.000 1.201 160 Y CA -1.413 56.739 58.100 0.087 0.000 1.465 160 Y CB -0.063 38.427 38.460 0.050 0.000 1.283 160 Y HN 0.267 nan 8.280 nan 0.000 0.563 161 P HA 0.106 nan 4.420 nan 0.000 0.220 161 P C 0.076 177.159 177.300 -0.362 0.000 1.806 161 P CA -0.044 62.849 63.100 -0.344 0.000 0.976 161 P CB 0.402 31.967 31.700 -0.226 0.000 1.952 162 R N 2.579 123.007 120.500 -0.121 0.000 2.070 162 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 162 R C 0.617 176.922 176.300 0.009 0.000 1.138 162 R CA 1.567 57.711 56.100 0.074 0.000 0.936 162 R CB -0.481 29.936 30.300 0.195 0.000 0.839 162 R HN 0.150 nan 8.270 nan 0.000 0.429 163 N N 0.655 119.355 118.700 -0.000 0.000 2.955 163 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 163 N C -0.110 175.385 175.510 -0.025 0.000 1.123 163 N CA 0.551 53.597 53.050 -0.008 0.000 0.949 163 N CB 1.504 39.991 38.487 -0.001 0.000 1.214 163 N HN 0.351 nan 8.380 nan 0.000 0.504 164 A N 1.950 124.750 122.820 -0.033 0.000 1.958 164 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 164 A C 1.749 179.331 177.584 -0.004 0.000 1.178 164 A CA 1.640 53.663 52.037 -0.024 0.000 0.642 164 A CB -0.156 18.828 19.000 -0.027 0.000 0.816 164 A HN 0.535 nan 8.150 nan 0.000 0.453 165 E N 0.127 120.323 120.200 -0.008 0.000 2.268 165 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 165 E C 1.606 178.198 176.600 -0.013 0.000 0.995 165 E CA 1.117 57.515 56.400 -0.004 0.000 0.836 165 E CB -0.068 29.629 29.700 -0.004 0.000 0.763 165 E HN 0.426 nan 8.360 nan 0.000 0.491 166 K N 0.496 120.880 120.400 -0.025 0.000 2.361 166 K HA 0.258 4.578 4.320 -0.000 0.000 0.196 166 K C 0.554 177.108 176.600 -0.076 0.000 1.039 166 K CA 0.428 56.690 56.287 -0.041 0.000 1.001 166 K CB 0.202 32.680 32.500 -0.037 0.000 0.795 166 K HN 0.152 nan 8.250 nan 0.000 0.495 167 A N 2.114 124.879 122.820 -0.091 0.000 2.450 167 A HA 0.264 4.584 4.320 -0.000 0.000 0.255 167 A C -0.103 177.340 177.584 -0.235 0.000 1.096 167 A CA -0.064 51.845 52.037 -0.214 0.000 0.778 167 A CB 0.150 19.028 19.000 -0.203 0.000 1.031 167 A HN 0.209 nan 8.150 nan 0.000 0.494 168 R N 2.160 122.430 120.500 -0.383 0.000 2.532 168 R HA 0.520 4.860 4.340 -0.000 0.000 0.297 168 R C -1.918 174.138 176.300 -0.407 0.000 0.984 168 R CA -0.425 55.531 56.100 -0.240 0.000 0.884 168 R CB 1.026 31.253 30.300 -0.123 0.000 1.182 168 R HN 0.743 nan 8.270 nan 0.000 0.442 169 Y N 3.705 123.992 120.300 -0.022 0.000 2.387 169 Y HA 0.473 5.023 4.550 -0.000 0.000 0.330 169 Y C -0.051 175.826 175.900 -0.039 0.000 1.133 169 Y CA -0.734 57.348 58.100 -0.029 0.000 1.152 169 Y CB 1.735 40.180 38.460 -0.025 0.000 1.215 169 Y HN 0.291 nan 8.280 nan 0.000 0.466 170 L N 3.297 124.570 121.223 0.084 0.000 2.381 170 L HA 0.467 4.806 4.340 -0.000 0.000 0.274 170 L C -0.539 176.318 176.870 -0.022 0.000 0.988 170 L CA -0.904 53.937 54.840 0.001 0.000 0.824 170 L CB 1.997 44.037 42.059 -0.031 0.000 1.263 170 L HN 0.521 nan 8.230 nan 0.000 0.410 171 K N 1.963 122.271 120.400 -0.153 0.000 2.201 171 K HA 0.244 4.564 4.320 -0.000 0.000 0.278 171 K C -0.648 175.895 176.600 -0.093 0.000 1.027 171 K CA -0.654 55.527 56.287 -0.178 0.000 0.909 171 K CB 0.854 33.102 32.500 -0.421 0.000 1.062 171 K HN 0.510 nan 8.250 nan 0.000 0.465 172 H N 3.095 122.138 119.070 -0.044 0.000 2.742 172 H HA 0.189 4.745 4.556 -0.000 0.000 0.302 172 H C -1.180 174.141 175.328 -0.013 0.000 1.069 172 H CA -0.275 55.794 56.048 0.034 0.000 1.446 172 H CB 0.590 30.471 29.762 0.199 0.000 1.462 172 H HN 0.218 nan 8.280 nan 0.000 0.499 173 V N 5.813 125.536 119.914 -0.318 0.000 2.348 173 V HA 0.191 4.311 4.120 -0.000 0.000 0.270 173 V C 1.406 177.120 176.094 -0.634 0.000 1.037 173 V CA 0.064 62.167 62.300 -0.329 0.000 0.872 173 V CB 1.167 32.944 31.823 -0.076 0.000 1.002 173 V HN 1.087 nan 8.190 nan 0.000 0.464 174 G N 6.277 114.710 108.800 -0.612 0.000 3.211 174 G HA2 0.115 4.075 3.960 -0.000 0.000 0.235 174 G HA3 0.115 4.075 3.960 -0.000 0.000 0.235 174 G C 0.128 174.837 174.900 -0.320 0.000 1.032 174 G CA 0.126 44.919 45.100 -0.512 0.000 1.819 174 G HN 0.629 nan 8.290 nan 0.000 0.590 175 I N -0.107 120.218 120.570 -0.408 0.000 2.433 175 I HA 0.431 4.601 4.170 -0.000 0.000 0.292 175 I C -0.840 175.063 176.117 -0.356 0.000 1.001 175 I CA -1.038 60.139 61.300 -0.206 0.000 1.119 175 I CB 1.727 39.663 38.000 -0.107 0.000 1.289 175 I HN 0.033 nan 8.210 nan 0.000 0.438 176 Y N 3.804 124.068 120.300 -0.060 0.000 2.524 176 Y HA 0.764 5.314 4.550 -0.000 0.000 0.344 176 Y C 0.076 175.836 175.900 -0.233 0.000 1.012 176 Y CA -1.051 56.914 58.100 -0.225 0.000 1.068 176 Y CB 2.084 40.231 38.460 -0.521 0.000 1.249 176 Y HN 0.527 nan 8.280 nan 0.000 0.468 177 A N 2.032 124.774 122.820 -0.131 0.000 2.332 177 A HA 0.756 5.076 4.320 -0.000 0.000 0.300 177 A C -2.037 175.477 177.584 -0.115 0.000 1.153 177 A CA -0.584 51.427 52.037 -0.044 0.000 0.764 177 A CB 0.116 19.116 19.000 -0.000 0.000 1.174 177 A HN 0.674 nan 8.150 nan 0.000 0.467 178 Y N 0.887 121.273 120.300 0.143 0.000 2.429 178 Y HA 0.641 5.191 4.550 -0.000 0.000 0.342 178 Y C 0.647 176.633 175.900 0.143 0.000 1.004 178 Y CA -0.658 57.514 58.100 0.119 0.000 1.075 178 Y CB 1.605 40.100 38.460 0.058 0.000 1.214 178 Y HN 0.789 nan 8.280 nan 0.000 0.455 179 R N 1.334 122.001 120.500 0.279 0.000 2.539 179 R HA 0.229 4.569 4.340 -0.000 0.000 0.275 179 R C 1.556 177.993 176.300 0.229 0.000 1.077 179 R CA -0.181 56.039 56.100 0.200 0.000 1.097 179 R CB 0.520 30.906 30.300 0.142 0.000 1.018 179 R HN 0.793 nan 8.270 nan 0.000 0.483 180 R N 1.607 122.243 120.500 0.228 0.000 2.103 180 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 180 R C 0.748 177.106 176.300 0.097 0.000 1.142 180 R CA 2.528 58.773 56.100 0.243 0.000 0.960 180 R CB -0.208 30.236 30.300 0.240 0.000 0.858 180 R HN 0.880 nan 8.270 nan 0.000 0.439 181 D N -0.835 119.618 120.400 0.088 0.000 2.264 181 D HA -0.115 4.525 4.640 -0.000 0.000 0.208 181 D C 1.699 178.033 176.300 0.056 0.000 0.966 181 D CA 0.762 54.798 54.000 0.060 0.000 0.864 181 D CB -0.053 40.784 40.800 0.061 0.000 0.933 181 D HN 0.112 nan 8.370 nan 0.000 0.499 182 V N 0.416 120.377 119.914 0.078 0.000 2.453 182 V HA -0.134 3.986 4.120 -0.000 0.000 0.247 182 V C 2.459 178.573 176.094 0.034 0.000 1.048 182 V CA 1.100 63.455 62.300 0.092 0.000 1.049 182 V CB -0.455 31.470 31.823 0.169 0.000 0.672 182 V HN 0.300 nan 8.190 nan 0.000 0.457 183 L N -0.665 120.511 121.223 -0.078 0.000 2.156 183 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 183 L C 2.586 179.374 176.870 -0.137 0.000 1.095 183 L CA 1.269 55.974 54.840 -0.226 0.000 0.770 183 L CB -0.490 41.304 42.059 -0.441 0.000 0.914 183 L HN 0.354 nan 8.230 nan 0.000 0.439 184 Q N -0.149 119.602 119.800 -0.082 0.000 2.167 184 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 184 Q C 1.336 177.354 176.000 0.030 0.000 0.970 184 Q CA 1.045 56.832 55.803 -0.026 0.000 0.855 184 Q CB 0.066 28.809 28.738 0.008 0.000 0.911 184 Q HN 0.497 nan 8.270 nan 0.000 0.438 185 N N -0.756 117.966 118.700 0.036 0.000 2.280 185 N HA -0.037 4.703 4.740 -0.000 0.000 0.192 185 N C 0.813 176.340 175.510 0.029 0.000 1.109 185 N CA 0.154 53.224 53.050 0.033 0.000 0.855 185 N CB 0.222 38.726 38.487 0.028 0.000 0.974 185 N HN 0.269 nan 8.380 nan 0.000 0.482 186 Y N 2.650 122.905 120.300 -0.075 0.000 2.145 186 Y HA -0.243 4.307 4.550 0.000 0.000 0.286 186 Y C 2.579 178.437 175.900 -0.071 0.000 1.145 186 Y CA 1.920 59.964 58.100 -0.094 0.000 1.148 186 Y CB -0.258 38.099 38.460 -0.172 0.000 0.981 186 Y HN 0.097 nan 8.280 nan 0.000 0.507 187 S N -0.715 115.003 115.700 0.030 0.000 2.469 187 S HA -0.182 4.288 4.470 -0.000 0.000 0.238 187 S C 1.486 176.035 174.600 -0.085 0.000 0.998 187 S CA 1.106 59.294 58.200 -0.019 0.000 0.957 187 S CB -0.318 62.915 63.200 0.055 0.000 0.764 187 S HN 0.527 nan 8.310 nan 0.000 0.514 188 Q N 0.560 120.307 119.800 -0.089 0.000 2.425 188 Q HA 0.356 4.696 4.340 -0.000 0.000 0.204 188 Q C 0.341 176.270 176.000 -0.117 0.000 0.933 188 Q CA 0.080 55.836 55.803 -0.077 0.000 0.939 188 Q CB -0.170 28.542 28.738 -0.043 0.000 1.044 188 Q HN 0.586 nan 8.270 nan 0.000 0.513 189 L N 3.958 125.055 121.223 -0.210 0.000 2.367 189 L HA 0.197 4.537 4.340 -0.000 0.000 0.275 189 L C -1.822 174.932 176.870 -0.195 0.000 1.129 189 L CA -1.399 53.305 54.840 -0.227 0.000 0.839 189 L CB 0.329 42.166 42.059 -0.369 0.000 1.133 189 L HN -0.055 nan 8.230 nan 0.000 0.453 190 P HA 0.204 nan 4.420 nan 0.000 0.284 190 P C -0.922 176.327 177.300 -0.085 0.000 1.258 190 P CA -0.702 62.345 63.100 -0.089 0.000 0.824 190 P CB 0.969 32.636 31.700 -0.055 0.000 1.038 191 E N 0.487 120.650 120.200 -0.062 0.000 2.384 191 E HA 0.187 4.537 4.350 -0.000 0.000 0.266 191 E C 0.466 177.055 176.600 -0.019 0.000 1.012 191 E CA -0.045 56.331 56.400 -0.040 0.000 0.901 191 E CB 0.461 30.148 29.700 -0.021 0.000 0.967 191 E HN 0.458 nan 8.360 nan 0.000 0.435 192 S N 3.115 118.813 115.700 -0.004 0.000 2.687 192 S HA 0.162 4.631 4.470 -0.000 0.000 0.283 192 S C 0.956 175.572 174.600 0.027 0.000 1.170 192 S CA -0.882 57.327 58.200 0.015 0.000 1.008 192 S CB 1.529 64.748 63.200 0.032 0.000 1.026 192 S HN 0.629 nan 8.310 nan 0.000 0.541 193 M N 0.992 120.611 119.600 0.031 0.000 2.086 193 M HA 0.052 4.532 4.480 -0.000 0.000 0.261 193 M C -1.279 175.055 176.300 0.057 0.000 1.067 193 M CA 1.520 56.841 55.300 0.036 0.000 1.116 193 M CB -2.427 30.190 32.600 0.028 0.000 1.348 193 M HN 0.479 nan 8.290 nan 0.000 0.407 194 P HA -0.164 nan 4.420 nan 0.000 0.217 194 P C 1.355 178.722 177.300 0.112 0.000 1.150 194 P CA 1.455 64.635 63.100 0.134 0.000 0.832 194 P CB -0.289 31.539 31.700 0.213 0.000 0.787 195 E N 0.168 120.417 120.200 0.082 0.000 2.058 195 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 195 E C 1.920 178.547 176.600 0.045 0.000 0.997 195 E CA 1.335 57.767 56.400 0.053 0.000 0.801 195 E CB -0.308 29.413 29.700 0.035 0.000 0.746 195 E HN 0.288 nan 8.360 nan 0.000 0.450 196 Q N -0.103 119.721 119.800 0.041 0.000 2.119 196 Q HA -0.110 4.230 4.340 -0.000 0.000 0.201 196 Q C 2.152 178.176 176.000 0.040 0.000 0.972 196 Q CA 1.232 57.055 55.803 0.034 0.000 0.847 196 Q CB -0.087 28.668 28.738 0.027 0.000 0.903 196 Q HN 0.348 nan 8.270 nan 0.000 0.433 197 A N 1.425 124.275 122.820 0.051 0.000 1.854 197 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 197 A C 1.892 179.512 177.584 0.060 0.000 1.192 197 A CA 1.134 53.204 52.037 0.055 0.000 0.611 197 A CB -0.203 18.836 19.000 0.065 0.000 0.832 197 A HN 0.196 nan 8.150 nan 0.000 0.442 198 E N -0.571 119.672 120.200 0.071 0.000 2.285 198 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 198 E C 0.268 176.896 176.600 0.047 0.000 0.997 198 E CA 0.750 57.189 56.400 0.066 0.000 0.845 198 E CB 0.042 29.784 29.700 0.071 0.000 0.782 198 E HN 0.419 nan 8.360 nan 0.000 0.491 199 S N -0.033 115.692 115.700 0.042 0.000 3.783 199 S HA -0.170 4.300 4.470 -0.000 0.000 0.360 199 S C -0.358 174.260 174.600 0.030 0.000 1.006 199 S CA 0.125 58.346 58.200 0.035 0.000 1.115 199 S CB -1.544 61.676 63.200 0.035 0.000 0.893 199 S HN 0.222 nan 8.310 nan 0.000 0.475 200 L N 1.538 122.773 121.223 0.021 0.000 2.377 200 L HA 0.420 4.760 4.340 -0.000 0.000 0.270 200 L C 1.101 177.964 176.870 -0.011 0.000 0.991 200 L CA -0.487 54.354 54.840 0.001 0.000 0.851 200 L CB 1.441 43.484 42.059 -0.026 0.000 1.218 200 L HN 0.355 nan 8.230 nan 0.000 0.420 201 E N 2.296 122.494 120.200 -0.003 0.000 2.153 201 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 201 E C 1.678 178.267 176.600 -0.018 0.000 0.988 201 E CA 1.320 57.723 56.400 0.005 0.000 0.811 201 E CB 0.352 30.061 29.700 0.014 0.000 0.746 201 E HN 0.746 nan 8.360 nan 0.000 0.466 202 Q N 0.516 120.260 119.800 -0.093 0.000 2.368 202 Q HA -0.188 4.152 4.340 -0.000 0.000 0.210 202 Q C 1.978 177.921 176.000 -0.095 0.000 0.982 202 Q CA 1.067 56.776 55.803 -0.157 0.000 0.884 202 Q CB -0.455 28.062 28.738 -0.368 0.000 0.933 202 Q HN 0.429 nan 8.270 nan 0.000 0.460 203 L N 0.393 121.582 121.223 -0.056 0.000 2.376 203 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 203 L C 2.810 179.713 176.870 0.054 0.000 1.133 203 L CA 0.718 55.578 54.840 0.034 0.000 0.816 203 L CB -0.395 41.698 42.059 0.057 0.000 0.933 203 L HN 0.201 nan 8.230 nan 0.000 0.449 204 R N 0.730 121.249 120.500 0.032 0.000 2.096 204 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 204 R C 2.214 178.525 176.300 0.018 0.000 1.127 204 R CA 1.228 57.333 56.100 0.008 0.000 0.968 204 R CB -0.069 30.213 30.300 -0.029 0.000 0.861 204 R HN 0.331 nan 8.270 nan 0.000 0.440 205 L N -0.090 121.173 121.223 0.067 0.000 2.027 205 L HA -0.136 4.204 4.340 -0.000 0.000 0.206 205 L C 2.586 179.510 176.870 0.090 0.000 1.074 205 L CA 1.232 56.129 54.840 0.095 0.000 0.745 205 L CB -0.326 41.818 42.059 0.142 0.000 0.898 205 L HN 0.250 nan 8.230 nan 0.000 0.433 206 M N -0.401 119.264 119.600 0.108 0.000 2.213 206 M HA -0.195 4.285 4.480 -0.000 0.000 0.263 206 M C 1.958 178.317 176.300 0.099 0.000 1.062 206 M CA 1.611 56.988 55.300 0.128 0.000 1.105 206 M CB -0.743 31.971 32.600 0.191 0.000 1.385 206 M HN 0.286 nan 8.290 nan 0.000 0.417 207 N N 1.058 119.806 118.700 0.080 0.000 2.166 207 N HA -0.089 4.651 4.740 -0.000 0.000 0.186 207 N C 1.365 176.895 175.510 0.035 0.000 1.019 207 N CA 1.653 54.736 53.050 0.055 0.000 0.856 207 N CB -0.010 38.500 38.487 0.038 0.000 0.993 207 N HN 0.294 nan 8.380 nan 0.000 0.426 208 A N -1.080 121.757 122.820 0.028 0.000 2.251 208 A HA 0.410 4.730 4.320 -0.000 0.000 0.209 208 A C 1.389 178.992 177.584 0.032 0.000 1.187 208 A CA 0.569 52.617 52.037 0.018 0.000 0.823 208 A CB -0.757 18.244 19.000 0.000 0.000 0.846 208 A HN 0.499 nan 8.150 nan 0.000 0.486 209 G N -0.713 108.114 108.800 0.046 0.000 2.136 209 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.242 209 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.242 209 G C 0.047 174.982 174.900 0.057 0.000 0.989 209 G CA 0.237 45.366 45.100 0.048 0.000 0.682 209 G HN 0.478 nan 8.290 nan 0.000 0.522 210 I N 1.013 121.626 120.570 0.071 0.000 2.352 210 I HA 0.170 4.340 4.170 -0.000 0.000 0.290 210 I C 0.680 176.854 176.117 0.096 0.000 1.036 210 I CA -0.746 60.605 61.300 0.086 0.000 1.336 210 I CB 0.865 38.928 38.000 0.105 0.000 1.407 210 I HN 0.175 nan 8.210 nan 0.000 0.497 211 N N 7.355 126.105 118.700 0.085 0.000 2.497 211 N HA 0.308 5.048 4.740 -0.000 0.000 0.268 211 N C -0.944 174.625 175.510 0.099 0.000 1.171 211 N CA 0.163 53.262 53.050 0.080 0.000 0.948 211 N CB 0.591 39.111 38.487 0.056 0.000 1.069 211 N HN 0.411 nan 8.380 nan 0.000 0.460 212 I N 2.717 123.353 120.570 0.110 0.000 2.411 212 I HA 0.272 4.442 4.170 -0.000 0.000 0.284 212 I C 0.206 176.367 176.117 0.073 0.000 1.012 212 I CA -0.805 60.575 61.300 0.134 0.000 1.119 212 I CB 1.416 39.555 38.000 0.232 0.000 1.261 212 I HN 0.427 nan 8.210 nan 0.000 0.448 213 R N 4.245 124.763 120.500 0.031 0.000 2.357 213 R HA 0.491 4.831 4.340 -0.000 0.000 0.296 213 R C -0.833 175.371 176.300 -0.159 0.000 1.052 213 R CA -0.105 55.924 56.100 -0.119 0.000 0.988 213 R CB 1.059 31.247 30.300 -0.187 0.000 1.025 213 R HN 0.528 nan 8.270 nan 0.000 0.469 214 T N 5.279 119.674 114.554 -0.266 0.000 2.772 214 T HA 0.359 4.709 4.350 -0.000 0.000 0.288 214 T C -0.777 173.742 174.700 -0.302 0.000 0.994 214 T CA -0.345 61.662 62.100 -0.154 0.000 0.951 214 T CB 0.290 69.112 68.868 -0.076 0.000 0.933 214 T HN 0.305 nan 8.240 nan 0.000 0.447 215 F N 1.783 121.745 119.950 0.019 0.000 2.404 215 F HA 0.382 4.909 4.527 0.000 0.000 0.339 215 F C 1.002 176.814 175.800 0.021 0.000 1.105 215 F CA -1.003 57.005 58.000 0.013 0.000 1.087 215 F CB 1.021 40.025 39.000 0.007 0.000 1.143 215 F HN 0.476 nan 8.300 nan 0.000 0.491 216 E N 3.106 123.407 120.200 0.169 0.000 2.227 216 E HA 0.531 4.881 4.350 -0.000 0.000 0.282 216 E C -1.021 175.651 176.600 0.121 0.000 1.015 216 E CA -0.574 55.897 56.400 0.120 0.000 0.823 216 E CB 1.200 30.943 29.700 0.072 0.000 1.081 216 E HN 0.544 nan 8.360 nan 0.000 0.396 217 V N 0.514 120.498 119.914 0.116 0.000 3.164 217 V HA 0.872 4.992 4.120 -0.000 0.000 0.313 217 V C -0.009 176.127 176.094 0.070 0.000 1.188 217 V CA -0.828 61.518 62.300 0.078 0.000 1.058 217 V CB 1.000 32.858 31.823 0.058 0.000 1.110 217 V HN 0.779 nan 8.190 nan 0.000 0.453 218 A N 0.349 123.175 122.820 0.011 0.000 2.327 218 A HA 0.778 5.098 4.320 -0.000 0.000 0.255 218 A C 0.833 178.318 177.584 -0.166 0.000 1.099 218 A CA 0.014 52.028 52.037 -0.038 0.000 0.801 218 A CB -0.167 18.805 19.000 -0.047 0.000 1.062 218 A HN 2.389 nan 8.150 nan 0.000 0.496 219 A N 1.235 123.879 122.820 -0.293 0.000 2.561 219 A HA 0.449 4.769 4.320 -0.000 0.000 0.251 219 A C 1.040 178.341 177.584 -0.471 0.000 1.062 219 A CA 0.602 52.209 52.037 -0.717 0.000 0.761 219 A CB -1.080 17.678 19.000 -0.404 0.000 0.986 219 A HN 1.468 nan 8.150 nan 0.000 0.510 220 T N 1.463 115.708 114.554 -0.516 0.000 2.788 220 T HA 0.535 4.885 4.350 -0.000 0.000 0.287 220 T C 0.822 175.440 174.700 -0.137 0.000 1.007 220 T CA -0.142 61.841 62.100 -0.194 0.000 1.005 220 T CB 0.884 69.712 68.868 -0.068 0.000 1.012 220 T HN 1.135 nan 8.240 nan 0.000 0.530 221 G N 0.934 109.686 108.800 -0.080 0.000 2.606 221 G HA2 0.510 4.470 3.960 -0.000 0.000 0.252 221 G HA3 0.510 4.470 3.960 -0.000 0.000 0.252 221 G C -2.227 172.648 174.900 -0.041 0.000 1.206 221 G CA -1.342 43.722 45.100 -0.061 0.000 0.861 221 G HN 0.791 nan 8.290 nan 0.000 0.561 222 P HA 0.218 nan 4.420 nan 0.000 0.276 222 P C 0.406 177.693 177.300 -0.021 0.000 1.235 222 P CA -0.001 63.087 63.100 -0.020 0.000 0.772 222 P CB 1.164 32.851 31.700 -0.021 0.000 0.871 223 G N 1.901 110.695 108.800 -0.011 0.000 2.507 223 G HA2 0.355 4.315 3.960 -0.000 0.000 0.271 223 G HA3 0.355 4.315 3.960 -0.000 0.000 0.271 223 G C -0.448 174.444 174.900 -0.012 0.000 1.189 223 G CA -0.566 44.528 45.100 -0.011 0.000 0.859 223 G HN 0.371 nan 8.290 nan 0.000 0.542 224 V N 1.924 121.830 119.914 -0.013 0.000 2.353 224 V HA 0.201 4.321 4.120 -0.000 0.000 0.264 224 V C 0.094 176.183 176.094 -0.008 0.000 1.049 224 V CA 0.116 62.407 62.300 -0.014 0.000 0.896 224 V CB 0.909 32.721 31.823 -0.018 0.000 1.025 224 V HN 0.830 nan 8.190 nan 0.000 0.475 225 D N 1.746 122.141 120.400 -0.007 0.000 2.680 225 D HA 0.125 4.765 4.640 -0.000 0.000 0.295 225 D C 0.878 177.175 176.300 -0.006 0.000 1.097 225 D CA 0.636 54.633 54.000 -0.004 0.000 0.952 225 D CB 0.959 41.759 40.800 0.001 0.000 1.491 225 D HN 0.547 nan 8.370 nan 0.000 0.486 226 T N 0.704 115.254 114.554 -0.006 0.000 2.885 226 T HA 0.353 4.703 4.350 -0.000 0.000 0.285 226 T C -2.056 172.639 174.700 -0.009 0.000 1.019 226 T CA -2.216 59.880 62.100 -0.006 0.000 1.010 226 T CB 1.859 70.725 68.868 -0.003 0.000 1.022 226 T HN -0.233 nan 8.240 nan 0.000 0.466 227 P HA -0.042 nan 4.420 nan 0.000 0.221 227 P C 1.168 178.463 177.300 -0.010 0.000 1.145 227 P CA 0.862 63.956 63.100 -0.009 0.000 0.795 227 P CB 0.003 31.699 31.700 -0.007 0.000 0.775 228 A N -0.463 122.352 122.820 -0.008 0.000 1.929 228 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 228 A C 2.367 179.944 177.584 -0.011 0.000 1.176 228 A CA 1.393 53.425 52.037 -0.008 0.000 0.628 228 A CB -1.473 17.523 19.000 -0.006 0.000 0.816 228 A HN 0.263 nan 8.150 nan 0.000 0.444 229 C N -1.240 118.053 119.300 -0.012 0.000 2.514 229 C HA 0.149 4.609 4.460 -0.000 0.000 0.271 229 C C 2.371 177.349 174.990 -0.020 0.000 1.399 229 C CA 0.636 59.645 59.018 -0.015 0.000 1.765 229 C CB -1.085 26.648 27.740 -0.012 0.000 1.893 229 C HN 0.660 nan 8.230 nan 0.000 0.531 230 L N 1.530 122.741 121.223 -0.019 0.000 2.072 230 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 230 L C 2.414 179.268 176.870 -0.026 0.000 1.079 230 L CA 2.068 56.894 54.840 -0.024 0.000 0.752 230 L CB -0.731 41.316 42.059 -0.019 0.000 0.906 230 L HN 0.173 nan 8.230 nan 0.000 0.436 231 E N 0.083 120.271 120.200 -0.020 0.000 2.110 231 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 231 E C 2.121 178.707 176.600 -0.024 0.000 0.988 231 E CA 1.157 57.545 56.400 -0.020 0.000 0.804 231 E CB -0.235 29.457 29.700 -0.014 0.000 0.745 231 E HN 0.552 nan 8.360 nan 0.000 0.458 232 K N 0.826 121.212 120.400 -0.024 0.000 2.057 232 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 232 K C 2.115 178.693 176.600 -0.037 0.000 1.050 232 K CA 0.817 57.088 56.287 -0.027 0.000 0.935 232 K CB 0.136 32.622 32.500 -0.023 0.000 0.715 232 K HN -0.094 nan 8.250 nan 0.000 0.439 233 V N 1.314 121.202 119.914 -0.043 0.000 2.358 233 V HA -0.189 3.931 4.120 -0.000 0.000 0.246 233 V C 2.331 178.380 176.094 -0.074 0.000 1.047 233 V CA 1.625 63.888 62.300 -0.061 0.000 1.035 233 V CB -0.442 31.342 31.823 -0.066 0.000 0.658 233 V HN 0.324 nan 8.190 nan 0.000 0.452 234 R N -0.094 120.370 120.500 -0.060 0.000 2.096 234 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 234 R C 2.344 178.616 176.300 -0.047 0.000 1.127 234 R CA 1.485 57.550 56.100 -0.057 0.000 0.968 234 R CB -0.445 29.834 30.300 -0.036 0.000 0.861 234 R HN 0.539 nan 8.270 nan 0.000 0.440 235 A N 0.491 123.288 122.820 -0.038 0.000 1.970 235 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 235 A C 1.933 179.496 177.584 -0.034 0.000 1.170 235 A CA 0.724 52.743 52.037 -0.030 0.000 0.645 235 A CB -0.139 18.847 19.000 -0.024 0.000 0.816 235 A HN 0.118 nan 8.150 nan 0.000 0.447 236 L N -1.553 119.644 121.223 -0.043 0.000 2.109 236 L HA 0.050 4.390 4.340 -0.000 0.000 0.207 236 L C 2.435 179.273 176.870 -0.054 0.000 1.086 236 L CA 1.902 56.715 54.840 -0.045 0.000 0.760 236 L CB -0.526 41.504 42.059 -0.048 0.000 0.910 236 L HN 0.442 nan 8.230 nan 0.000 0.437 237 M N -1.348 118.208 119.600 -0.073 0.000 2.200 237 M HA -0.061 4.419 4.480 -0.000 0.000 0.265 237 M C 2.138 178.404 176.300 -0.056 0.000 1.066 237 M CA 1.727 56.971 55.300 -0.093 0.000 1.127 237 M CB -0.261 32.239 32.600 -0.167 0.000 1.379 237 M HN 0.209 nan 8.290 nan 0.000 0.420 238 A N -0.773 122.021 122.820 -0.043 0.000 1.898 238 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 238 A C 2.130 179.702 177.584 -0.019 0.000 1.181 238 A CA 1.571 53.594 52.037 -0.023 0.000 0.620 238 A CB -0.890 18.099 19.000 -0.019 0.000 0.819 238 A HN 0.600 nan 8.150 nan 0.000 0.442 239 Q N -0.026 119.760 119.800 -0.023 0.000 2.226 239 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 239 Q C 1.801 177.789 176.000 -0.019 0.000 0.975 239 Q CA 1.912 57.703 55.803 -0.019 0.000 0.866 239 Q CB -0.153 28.572 28.738 -0.021 0.000 0.915 239 Q HN 0.826 nan 8.270 nan 0.000 0.440 240 E N -0.206 119.980 120.200 -0.023 0.000 2.152 240 E HA -0.084 4.266 4.350 -0.000 0.000 0.192 240 E C 2.159 178.752 176.600 -0.013 0.000 0.983 240 E CA 0.324 56.712 56.400 -0.020 0.000 0.818 240 E CB 0.056 29.739 29.700 -0.028 0.000 0.758 240 E HN 0.372 nan 8.360 nan 0.000 0.467 241 L N 0.079 121.297 121.223 -0.009 0.000 2.201 241 L HA -0.071 4.269 4.340 -0.000 0.000 0.212 241 L C 1.706 178.574 176.870 -0.003 0.000 1.105 241 L CA 0.871 55.710 54.840 -0.002 0.000 0.775 241 L CB -0.059 42.002 42.059 0.005 0.000 0.913 241 L HN 0.109 nan 8.230 nan 0.000 0.440 242 A N -1.113 121.704 122.820 -0.006 0.000 2.842 242 A HA 0.096 4.416 4.320 -0.000 0.000 0.298 242 A C 1.396 178.975 177.584 -0.007 0.000 1.293 242 A CA -0.241 51.793 52.037 -0.006 0.000 0.959 242 A CB -0.190 18.806 19.000 -0.005 0.000 1.119 242 A HN 0.292 nan 8.150 nan 0.000 0.564 243 E N 0.051 120.246 120.200 -0.008 0.000 2.481 243 E HA 0.061 4.411 4.350 -0.000 0.000 0.198 243 E C -0.370 176.225 176.600 -0.009 0.000 1.027 243 E CA -0.194 56.201 56.400 -0.009 0.000 0.900 243 E CB 0.123 29.816 29.700 -0.012 0.000 0.993 243 E HN 0.538 nan 8.360 nan 0.000 0.482 244 N N 0.565 119.261 118.700 -0.007 0.000 2.487 244 N HA 0.451 5.191 4.740 -0.000 0.000 0.292 244 N C -0.751 174.755 175.510 -0.007 0.000 1.108 244 N CA 0.147 53.193 53.050 -0.007 0.000 0.956 244 N CB 1.865 40.348 38.487 -0.007 0.000 1.176 244 N HN 0.096 nan 8.380 nan 0.000 0.484 245 A N 0.000 122.816 122.820 -0.007 0.000 2.254 245 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 245 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 245 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 245 A HN 0.000 nan 8.150 nan 0.000 0.486