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 1h7e_1_B 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 L 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 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.011 0.000 0.593 2 K N 3.388 123.765 120.400 -0.040 0.000 2.227 2 K HA 0.759 5.078 4.320 -0.000 0.000 0.280 2 K C -0.251 176.291 176.600 -0.097 0.000 1.041 2 K CA -0.276 55.978 56.287 -0.055 0.000 0.905 2 K CB 0.970 33.439 32.500 -0.051 0.000 1.068 2 K HN 0.601 nan 8.250 nan 0.000 0.470 3 A N 3.448 126.218 122.820 -0.083 0.000 2.350 3 A HA 0.630 4.950 4.320 -0.000 0.000 0.324 3 A C -0.913 176.620 177.584 -0.084 0.000 1.118 3 A CA -0.731 51.244 52.037 -0.103 0.000 0.783 3 A CB 1.304 20.270 19.000 -0.057 0.000 1.236 3 A HN 0.587 nan 8.150 nan 0.000 0.457 4 V N -0.080 119.771 119.914 -0.105 0.000 2.876 4 V HA 0.771 4.891 4.120 -0.000 0.000 0.312 4 V C -0.667 175.469 176.094 0.070 0.000 1.085 4 V CA -0.795 61.511 62.300 0.010 0.000 0.945 4 V CB 1.546 33.408 31.823 0.066 0.000 1.017 4 V HN 0.723 nan 8.190 nan 0.000 0.428 5 I N 3.122 123.758 120.570 0.109 0.000 2.359 5 I HA 0.587 4.757 4.170 -0.000 0.000 0.294 5 I C -0.655 175.579 176.117 0.195 0.000 0.987 5 I CA -0.819 60.550 61.300 0.114 0.000 1.225 5 I CB 1.957 39.977 38.000 0.034 0.000 1.366 5 I HN 0.476 nan 8.210 nan 0.000 0.466 6 V N 7.687 127.722 119.914 0.203 0.000 2.495 6 V HA 0.454 4.574 4.120 -0.000 0.000 0.298 6 V C -0.150 176.049 176.094 0.175 0.000 1.031 6 V CA -0.491 61.942 62.300 0.223 0.000 0.871 6 V CB 1.986 33.923 31.823 0.189 0.000 0.988 6 V HN 0.455 nan 8.190 nan 0.000 0.432 7 I N 6.620 127.304 120.570 0.191 0.000 2.390 7 I HA 0.367 4.537 4.170 -0.000 0.000 0.283 7 I C -2.593 173.615 176.117 0.152 0.000 1.016 7 I CA -1.944 59.455 61.300 0.164 0.000 1.151 7 I CB 2.016 40.129 38.000 0.188 0.000 1.293 7 I HN 0.397 nan 8.210 nan 0.000 0.458 8 P HA 0.168 nan 4.420 nan 0.000 0.271 8 P C -0.617 176.745 177.300 0.103 0.000 1.226 8 P CA -0.130 63.026 63.100 0.094 0.000 0.765 8 P CB 0.944 32.682 31.700 0.064 0.000 0.835 9 A N 4.063 126.950 122.820 0.111 0.000 3.082 9 A HA 0.327 4.647 4.320 -0.000 0.000 0.328 9 A C 0.258 177.910 177.584 0.112 0.000 1.089 9 A CA -0.708 51.395 52.037 0.111 0.000 0.802 9 A CB 0.178 19.258 19.000 0.132 0.000 1.138 9 A HN 0.557 nan 8.150 nan 0.000 0.474 10 R N -0.195 120.365 120.500 0.100 0.000 2.539 10 R HA 0.349 4.689 4.340 -0.000 0.000 0.275 10 R C 0.488 176.862 176.300 0.125 0.000 1.077 10 R CA -0.394 55.777 56.100 0.119 0.000 1.097 10 R CB 0.511 30.873 30.300 0.103 0.000 1.018 10 R HN 0.458 nan 8.270 nan 0.000 0.483 11 Y N 2.271 122.597 120.300 0.045 0.000 2.163 11 Y HA 0.045 4.595 4.550 -0.000 0.000 0.288 11 Y C 1.220 177.141 175.900 0.035 0.000 1.136 11 Y CA 1.859 59.982 58.100 0.039 0.000 1.147 11 Y CB -0.343 38.136 38.460 0.032 0.000 0.987 11 Y HN 0.867 nan 8.280 nan 0.000 0.509 12 G N 0.101 108.999 108.800 0.163 0.000 2.544 12 G HA2 0.355 4.315 3.960 -0.000 0.000 0.242 12 G HA3 0.355 4.315 3.960 -0.000 0.000 0.242 12 G C -1.125 173.779 174.900 0.006 0.000 1.247 12 G CA 0.288 45.437 45.100 0.082 0.000 0.840 12 G HN 0.287 nan 8.290 nan 0.000 0.578 13 S N -0.971 114.725 115.700 -0.007 0.000 2.560 13 S HA 0.346 4.816 4.470 -0.000 0.000 0.283 13 S C 1.073 175.673 174.600 -0.000 0.000 1.141 13 S CA 0.288 58.482 58.200 -0.010 0.000 0.902 13 S CB 1.051 64.228 63.200 -0.038 0.000 1.104 13 S HN 1.356 nan 8.310 nan 0.000 0.454 14 S N 3.943 119.648 115.700 0.008 0.000 2.399 14 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 14 S C 1.405 176.008 174.600 0.006 0.000 1.022 14 S CA 0.509 58.716 58.200 0.011 0.000 0.983 14 S CB -0.220 62.988 63.200 0.014 0.000 0.803 14 S HN 0.675 nan 8.310 nan 0.000 0.480 15 R N 0.113 120.613 120.500 -0.000 0.000 2.335 15 R HA 0.454 4.794 4.340 -0.000 0.000 0.210 15 R C -0.157 176.136 176.300 -0.011 0.000 0.892 15 R CA 0.179 56.277 56.100 -0.003 0.000 1.048 15 R CB 0.214 30.513 30.300 -0.001 0.000 1.067 15 R HN 0.410 nan 8.270 nan 0.000 0.524 16 L N 1.862 123.071 121.223 -0.023 0.000 2.448 16 L HA 0.334 4.674 4.340 -0.000 0.000 0.257 16 L C -2.579 174.243 176.870 -0.081 0.000 1.504 16 L CA -1.688 53.127 54.840 -0.042 0.000 0.852 16 L CB 2.047 44.081 42.059 -0.042 0.000 1.051 16 L HN -0.294 nan 8.230 nan 0.000 0.518 17 P HA 0.060 nan 4.420 nan 0.000 0.264 17 P C 0.979 178.095 177.300 -0.306 0.000 1.183 17 P CA 0.892 63.918 63.100 -0.123 0.000 0.763 17 P CB 0.742 32.437 31.700 -0.009 0.000 0.807 18 G N 2.482 110.806 108.800 -0.794 0.000 2.160 18 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.251 18 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.251 18 G C 1.151 175.768 174.900 -0.471 0.000 1.008 18 G CA 0.562 44.975 45.100 -1.145 0.000 0.724 18 G HN 0.611 nan 8.290 nan 0.000 0.514 19 K N 0.786 121.000 120.400 -0.311 0.000 2.077 19 K HA -0.172 4.148 4.320 -0.000 0.000 0.213 19 K C 0.388 176.942 176.600 -0.077 0.000 1.051 19 K CA 2.161 58.364 56.287 -0.140 0.000 0.929 19 K CB -0.390 32.055 32.500 -0.091 0.000 0.715 19 K HN 0.466 nan 8.250 nan 0.000 0.451 20 P HA -0.141 nan 4.420 nan 0.000 0.225 20 P C 0.777 178.102 177.300 0.043 0.000 1.148 20 P CA 1.246 64.358 63.100 0.020 0.000 0.779 20 P CB 0.017 31.752 31.700 0.058 0.000 0.780 21 L N -1.392 119.837 121.223 0.011 0.000 2.607 21 L HA 0.175 4.515 4.340 -0.000 0.000 0.228 21 L C 1.145 178.035 176.870 0.032 0.000 1.123 21 L CA -0.357 54.511 54.840 0.048 0.000 0.890 21 L CB -0.277 41.830 42.059 0.080 0.000 1.103 21 L HN -0.111 nan 8.230 nan 0.000 0.468 22 L N 0.831 122.061 121.223 0.010 0.000 2.453 22 L HA 0.005 4.345 4.340 -0.000 0.000 0.272 22 L C 0.236 177.128 176.870 0.037 0.000 1.182 22 L CA 0.021 54.869 54.840 0.014 0.000 0.858 22 L CB 0.401 42.458 42.059 -0.002 0.000 1.120 22 L HN 0.064 nan 8.230 nan 0.000 0.474 23 D N 3.714 124.135 120.400 0.035 0.000 2.351 23 D HA 0.375 5.015 4.640 -0.000 0.000 0.251 23 D C -0.657 175.677 176.300 0.057 0.000 1.137 23 D CA 0.008 54.036 54.000 0.047 0.000 0.879 23 D CB 0.652 41.473 40.800 0.034 0.000 1.181 23 D HN 0.251 nan 8.370 nan 0.000 0.448 24 I N 4.845 125.478 120.570 0.105 0.000 2.468 24 I HA 0.095 4.265 4.170 -0.000 0.000 0.284 24 I C 0.062 176.279 176.117 0.166 0.000 1.038 24 I CA -1.130 60.225 61.300 0.093 0.000 1.083 24 I CB 1.958 39.976 38.000 0.031 0.000 1.223 24 I HN 0.506 nan 8.210 nan 0.000 0.443 25 V N 3.005 122.965 119.914 0.077 0.000 5.175 25 V HA -0.273 3.847 4.120 -0.000 0.000 0.279 25 V C 0.867 177.009 176.094 0.080 0.000 0.571 25 V CA 1.147 63.490 62.300 0.071 0.000 0.694 25 V CB -2.458 29.396 31.823 0.053 0.000 0.525 25 V HN 1.517 nan 8.190 nan 0.000 1.093 26 G N -1.180 107.654 108.800 0.057 0.000 2.194 26 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 26 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 26 G C 0.016 174.908 174.900 -0.014 0.000 0.987 26 G CA 0.375 45.488 45.100 0.021 0.000 0.635 26 G HN 1.090 nan 8.290 nan 0.000 0.520 27 K N 1.022 121.409 120.400 -0.022 0.000 2.426 27 K HA 0.561 4.881 4.320 -0.000 0.000 0.251 27 K C -2.727 173.832 176.600 -0.068 0.000 0.941 27 K CA -2.170 54.028 56.287 -0.148 0.000 0.808 27 K CB 3.150 35.365 32.500 -0.475 0.000 1.265 27 K HN -0.026 nan 8.250 nan 0.000 0.432 28 P HA -0.024 nan 4.420 nan 0.000 0.272 28 P C 0.371 177.704 177.300 0.055 0.000 1.223 28 P CA -0.065 63.051 63.100 0.026 0.000 0.784 28 P CB 0.721 32.460 31.700 0.065 0.000 0.923 29 M N 2.573 122.241 119.600 0.115 0.000 2.108 29 M HA -0.226 4.254 4.480 -0.000 0.000 0.257 29 M C 1.697 178.080 176.300 0.138 0.000 1.071 29 M CA 2.060 57.455 55.300 0.159 0.000 1.093 29 M CB -0.579 32.075 32.600 0.089 0.000 1.345 29 M HN 0.219 nan 8.290 nan 0.000 0.403 30 I N 0.489 121.129 120.570 0.117 0.000 2.454 30 I HA -0.300 3.870 4.170 -0.000 0.000 0.254 30 I C 2.330 178.524 176.117 0.129 0.000 1.156 30 I CA 1.700 63.094 61.300 0.158 0.000 1.433 30 I CB -0.515 37.606 38.000 0.201 0.000 1.082 30 I HN 0.522 nan 8.210 nan 0.000 0.432 31 Q N -0.834 118.915 119.800 -0.085 0.000 2.123 31 Q HA -0.222 4.118 4.340 -0.000 0.000 0.199 31 Q C 2.162 177.977 176.000 -0.307 0.000 0.966 31 Q CA 1.236 56.718 55.803 -0.535 0.000 0.845 31 Q CB -0.151 28.002 28.738 -0.974 0.000 0.907 31 Q HN 0.583 nan 8.270 nan 0.000 0.439 32 H N -0.650 118.355 119.070 -0.110 0.000 2.353 32 H HA -0.107 4.449 4.556 -0.000 0.000 0.300 32 H C 2.213 177.533 175.328 -0.013 0.000 1.090 32 H CA 1.718 57.728 56.048 -0.062 0.000 1.327 32 H CB -0.009 29.728 29.762 -0.042 0.000 1.383 32 H HN 0.165 nan 8.280 nan 0.000 0.508 33 V N 0.578 120.585 119.914 0.155 0.000 2.307 33 V HA -0.269 3.851 4.120 -0.000 0.000 0.245 33 V C 2.256 178.417 176.094 0.111 0.000 1.045 33 V CA 1.723 64.093 62.300 0.118 0.000 1.024 33 V CB -0.875 31.022 31.823 0.124 0.000 0.651 33 V HN 0.318 nan 8.190 nan 0.000 0.449 34 Y N 1.187 121.510 120.300 0.038 0.000 2.128 34 Y HA -0.255 4.295 4.550 -0.000 0.000 0.284 34 Y C 2.594 178.498 175.900 0.007 0.000 1.154 34 Y CA 2.196 60.330 58.100 0.057 0.000 1.149 34 Y CB -0.095 38.462 38.460 0.161 0.000 0.976 34 Y HN 0.342 nan 8.280 nan 0.000 0.505 35 E N -0.532 119.737 120.200 0.114 0.000 2.110 35 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 35 E C 2.259 178.851 176.600 -0.015 0.000 0.988 35 E CA 1.129 57.550 56.400 0.035 0.000 0.804 35 E CB -0.102 29.583 29.700 -0.025 0.000 0.745 35 E HN 0.487 nan 8.360 nan 0.000 0.458 36 R N 0.348 120.845 120.500 -0.005 0.000 2.090 36 R HA -0.016 4.324 4.340 -0.000 0.000 0.228 36 R C 2.362 178.631 176.300 -0.051 0.000 1.110 36 R CA 0.949 57.040 56.100 -0.016 0.000 0.973 36 R CB -0.216 30.087 30.300 0.004 0.000 0.869 36 R HN 0.079 nan 8.270 nan 0.000 0.440 37 A N 1.222 123.991 122.820 -0.085 0.000 1.978 37 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 37 A C 2.062 179.551 177.584 -0.160 0.000 1.170 37 A CA 1.137 53.097 52.037 -0.128 0.000 0.636 37 A CB -0.475 18.414 19.000 -0.184 0.000 0.810 37 A HN 0.199 nan 8.150 nan 0.000 0.448 38 L N -1.021 120.090 121.223 -0.187 0.000 2.376 38 L HA -0.148 4.192 4.340 -0.000 0.000 0.219 38 L C 2.250 179.072 176.870 -0.079 0.000 1.133 38 L CA 0.819 55.571 54.840 -0.147 0.000 0.816 38 L CB -0.305 41.688 42.059 -0.111 0.000 0.933 38 L HN 0.503 nan 8.230 nan 0.000 0.449 39 Q N -0.729 119.033 119.800 -0.063 0.000 2.403 39 Q HA 0.075 4.415 4.340 -0.000 0.000 0.203 39 Q C 0.097 176.071 176.000 -0.043 0.000 0.932 39 Q CA -0.105 55.672 55.803 -0.043 0.000 0.945 39 Q CB 0.592 29.311 28.738 -0.032 0.000 1.045 39 Q HN 0.228 nan 8.270 nan 0.000 0.511 40 V N 1.957 121.840 119.914 -0.052 0.000 2.427 40 V HA 0.236 4.356 4.120 -0.000 0.000 0.268 40 V C 0.355 176.423 176.094 -0.044 0.000 1.046 40 V CA -0.559 61.713 62.300 -0.047 0.000 0.970 40 V CB 0.470 32.264 31.823 -0.049 0.000 1.001 40 V HN 0.205 nan 8.190 nan 0.000 0.476 41 A N 4.230 127.026 122.820 -0.039 0.000 2.445 41 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 41 A C 1.470 179.032 177.584 -0.036 0.000 1.075 41 A CA 0.504 52.520 52.037 -0.035 0.000 0.777 41 A CB 0.002 18.983 19.000 -0.032 0.000 1.013 41 A HN 2.075 nan 8.150 nan 0.000 0.493 42 G N 0.124 108.905 108.800 -0.032 0.000 2.176 42 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.253 42 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.253 42 G C 0.064 174.945 174.900 -0.032 0.000 0.979 42 G CA 0.142 45.223 45.100 -0.031 0.000 0.641 42 G HN 1.427 nan 8.290 nan 0.000 0.530 43 V N 0.683 120.578 119.914 -0.033 0.000 2.435 43 V HA 0.701 4.821 4.120 -0.000 0.000 0.290 43 V C 1.326 177.405 176.094 -0.026 0.000 1.030 43 V CA 0.300 62.581 62.300 -0.031 0.000 0.881 43 V CB 1.336 33.136 31.823 -0.037 0.000 0.983 43 V HN 0.691 nan 8.190 nan 0.000 0.445 44 A N 4.162 126.974 122.820 -0.014 0.000 1.935 44 A HA 0.186 4.506 4.320 -0.000 0.000 0.214 44 A C 0.703 178.291 177.584 0.007 0.000 1.178 44 A CA 0.773 52.810 52.037 -0.001 0.000 0.640 44 A CB 0.084 19.091 19.000 0.011 0.000 0.825 44 A HN 0.828 nan 8.150 nan 0.000 0.447 45 E N -1.681 118.535 120.200 0.026 0.000 2.390 45 E HA 0.550 4.900 4.350 -0.000 0.000 0.277 45 E C -1.926 174.676 176.600 0.002 0.000 0.939 45 E CA -0.759 55.648 56.400 0.012 0.000 0.769 45 E CB 2.520 32.337 29.700 0.196 0.000 1.251 45 E HN -0.052 nan 8.360 nan 0.000 0.450 46 V N 1.673 121.489 119.914 -0.165 0.000 2.531 46 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 46 V C -1.386 174.615 176.094 -0.155 0.000 1.034 46 V CA -0.746 61.463 62.300 -0.151 0.000 0.865 46 V CB 0.826 32.390 31.823 -0.432 0.000 0.995 46 V HN 0.599 nan 8.190 nan 0.000 0.424 47 W N 2.769 124.139 121.300 0.117 0.000 2.819 47 W HA 0.730 5.390 4.660 -0.000 0.000 0.337 47 W C -0.655 175.988 176.519 0.207 0.000 1.077 47 W CA -0.797 56.662 57.345 0.190 0.000 1.226 47 W CB 2.030 31.565 29.460 0.126 0.000 1.419 47 W HN 0.287 nan 8.180 nan 0.000 0.502 48 V N 3.341 123.532 119.914 0.462 0.000 2.370 48 V HA 0.676 4.796 4.120 -0.000 0.000 0.279 48 V C 0.094 176.352 176.094 0.274 0.000 1.029 48 V CA -0.932 61.565 62.300 0.328 0.000 0.870 48 V CB 0.785 32.761 31.823 0.255 0.000 0.984 48 V HN 0.617 nan 8.190 nan 0.000 0.451 49 A N 3.853 126.798 122.820 0.208 0.000 2.258 49 A HA 0.747 5.067 4.320 -0.000 0.000 0.316 49 A C -0.011 177.649 177.584 0.127 0.000 1.279 49 A CA -0.297 51.829 52.037 0.148 0.000 0.876 49 A CB 1.137 20.194 19.000 0.095 0.000 1.170 49 A HN 0.743 nan 8.150 nan 0.000 0.520 50 T N 0.078 114.703 114.554 0.119 0.000 2.887 50 T HA 0.516 4.866 4.350 -0.000 0.000 0.292 50 T C -0.158 174.601 174.700 0.098 0.000 1.087 50 T CA 0.057 62.224 62.100 0.113 0.000 1.009 50 T CB 1.395 70.332 68.868 0.115 0.000 1.203 50 T HN 0.652 nan 8.240 nan 0.000 0.518 51 D N 0.176 120.636 120.400 0.099 0.000 2.469 51 D HA 0.192 4.832 4.640 -0.000 0.000 0.213 51 D C -0.091 176.238 176.300 0.047 0.000 1.135 51 D CA -0.101 53.943 54.000 0.074 0.000 0.834 51 D CB 0.423 41.272 40.800 0.081 0.000 1.009 51 D HN 0.413 nan 8.370 nan 0.000 0.507 52 D N 0.315 120.749 120.400 0.056 0.000 2.649 52 D HA 0.225 4.865 4.640 -0.000 0.000 0.249 52 D C -2.012 174.285 176.300 -0.006 0.000 1.112 52 D CA -1.956 52.043 54.000 -0.002 0.000 0.850 52 D CB 3.201 43.993 40.800 -0.014 0.000 1.399 52 D HN -0.310 nan 8.370 nan 0.000 0.503 53 P HA -0.056 nan 4.420 nan 0.000 0.218 53 P C 1.143 178.426 177.300 -0.028 0.000 1.148 53 P CA 1.027 64.108 63.100 -0.032 0.000 0.822 53 P CB 0.394 32.066 31.700 -0.048 0.000 0.784 54 R N -0.856 119.616 120.500 -0.047 0.000 2.092 54 R HA -0.051 4.289 4.340 -0.000 0.000 0.231 54 R C 2.014 178.347 176.300 0.055 0.000 1.119 54 R CA 1.087 57.182 56.100 -0.009 0.000 0.970 54 R CB -0.984 29.294 30.300 -0.037 0.000 0.864 54 R HN 0.121 nan 8.270 nan 0.000 0.440 55 V N 0.937 120.907 119.914 0.093 0.000 2.453 55 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 55 V C 2.289 178.403 176.094 0.034 0.000 1.048 55 V CA 1.704 64.070 62.300 0.110 0.000 1.049 55 V CB -0.432 31.486 31.823 0.158 0.000 0.672 55 V HN 0.375 nan 8.190 nan 0.000 0.457 56 E N -0.122 120.088 120.200 0.017 0.000 2.058 56 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 56 E C 2.296 178.853 176.600 -0.071 0.000 0.997 56 E CA 1.350 57.739 56.400 -0.020 0.000 0.801 56 E CB -0.019 29.680 29.700 -0.001 0.000 0.746 56 E HN 0.527 nan 8.360 nan 0.000 0.450 57 Q N -0.108 119.662 119.800 -0.051 0.000 2.119 57 Q HA -0.105 4.235 4.340 -0.000 0.000 0.201 57 Q C 2.105 178.046 176.000 -0.098 0.000 0.972 57 Q CA 1.279 57.041 55.803 -0.068 0.000 0.847 57 Q CB -0.331 28.384 28.738 -0.038 0.000 0.903 57 Q HN 0.368 nan 8.270 nan 0.000 0.433 58 A N 0.364 123.146 122.820 -0.063 0.000 1.902 58 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 58 A C 2.444 179.886 177.584 -0.237 0.000 1.181 58 A CA 1.517 53.527 52.037 -0.045 0.000 0.623 58 A CB -0.639 18.395 19.000 0.057 0.000 0.818 58 A HN 0.204 nan 8.150 nan 0.000 0.443 59 V N -0.165 119.522 119.914 -0.378 0.000 2.307 59 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 59 V C 2.619 178.069 176.094 -1.074 0.000 1.045 59 V CA 2.254 63.983 62.300 -0.952 0.000 1.024 59 V CB -0.892 30.622 31.823 -0.514 0.000 0.651 59 V HN 0.644 nan 8.190 nan 0.000 0.449 60 Q N -0.309 119.174 119.800 -0.529 0.000 2.170 60 Q HA -0.134 4.206 4.340 -0.000 0.000 0.203 60 Q C 2.391 178.194 176.000 -0.328 0.000 0.976 60 Q CA 1.531 57.104 55.803 -0.383 0.000 0.858 60 Q CB -0.401 28.212 28.738 -0.207 0.000 0.907 60 Q HN 0.682 nan 8.270 nan 0.000 0.433 61 A N 1.112 123.767 122.820 -0.276 0.000 1.940 61 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 61 A C 1.654 179.195 177.584 -0.071 0.000 1.176 61 A CA 1.441 53.401 52.037 -0.129 0.000 0.631 61 A CB -0.732 18.237 19.000 -0.051 0.000 0.814 61 A HN 0.584 nan 8.150 nan 0.000 0.446 62 F N -2.136 117.750 119.950 -0.106 0.000 2.765 62 F HA 0.493 5.020 4.527 -0.000 0.000 0.302 62 F C 1.183 176.907 175.800 -0.128 0.000 1.111 62 F CA -0.113 57.819 58.000 -0.113 0.000 1.359 62 F CB -0.622 38.305 39.000 -0.122 0.000 1.097 62 F HN 0.349 nan 8.300 nan 0.000 0.577 63 G N -0.119 108.582 108.800 -0.166 0.000 2.159 63 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.227 63 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.227 63 G C 0.624 175.394 174.900 -0.217 0.000 0.986 63 G CA -0.257 44.772 45.100 -0.118 0.000 0.651 63 G HN 0.924 nan 8.290 nan 0.000 0.523 64 G N -0.514 107.936 108.800 -0.583 0.000 2.557 64 G HA2 0.586 4.545 3.960 -0.000 0.000 0.292 64 G HA3 0.586 4.545 3.960 -0.000 0.000 0.292 64 G C -0.170 174.432 174.900 -0.498 0.000 1.237 64 G CA -0.570 44.075 45.100 -0.757 0.000 0.978 64 G HN 0.366 nan 8.290 nan 0.000 0.498 65 K N -0.207 119.981 120.400 -0.354 0.000 2.206 65 K HA 0.624 4.944 4.320 -0.000 0.000 0.264 65 K C -0.459 176.098 176.600 -0.070 0.000 0.967 65 K CA -0.358 55.743 56.287 -0.311 0.000 0.844 65 K CB 2.088 34.122 32.500 -0.776 0.000 1.099 65 K HN 0.559 nan 8.250 nan 0.000 0.441 66 A N 3.288 126.154 122.820 0.077 0.000 2.435 66 A HA 0.726 5.046 4.320 -0.000 0.000 0.304 66 A C -1.383 176.403 177.584 0.337 0.000 1.064 66 A CA -0.801 51.360 52.037 0.207 0.000 0.727 66 A CB 1.071 20.099 19.000 0.047 0.000 1.284 66 A HN 0.820 nan 8.150 nan 0.000 0.415 67 I N 2.119 122.866 120.570 0.296 0.000 2.499 67 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 67 I C -0.824 175.355 176.117 0.102 0.000 1.048 67 I CA -0.962 60.443 61.300 0.174 0.000 1.062 67 I CB 1.387 39.418 38.000 0.051 0.000 1.238 67 I HN 0.606 nan 8.210 nan 0.000 0.426 68 M N 6.275 125.917 119.600 0.070 0.000 2.217 68 M HA 0.265 4.745 4.480 -0.000 0.000 0.354 68 M C 0.178 176.508 176.300 0.050 0.000 1.225 68 M CA 0.203 55.535 55.300 0.054 0.000 1.137 68 M CB 0.643 33.264 32.600 0.035 0.000 1.576 68 M HN 0.702 nan 8.290 nan 0.000 0.461 69 T N 1.472 116.066 114.554 0.067 0.000 2.888 69 T HA 0.650 5.000 4.350 -0.000 0.000 0.288 69 T C 0.098 174.840 174.700 0.071 0.000 1.063 69 T CA -1.181 60.977 62.100 0.096 0.000 1.010 69 T CB 1.625 70.580 68.868 0.146 0.000 1.214 69 T HN 0.621 nan 8.240 nan 0.000 0.533 70 R N 1.420 121.940 120.500 0.033 0.000 2.734 70 R HA 0.182 4.522 4.340 -0.000 0.000 0.266 70 R C 1.530 177.758 176.300 -0.121 0.000 1.044 70 R CA 0.068 56.082 56.100 -0.144 0.000 1.128 70 R CB 0.244 30.298 30.300 -0.410 0.000 1.010 70 R HN 0.858 nan 8.270 nan 0.000 0.461 71 N N 0.960 119.598 118.700 -0.102 0.000 2.353 71 N HA -0.096 4.644 4.740 -0.000 0.000 0.185 71 N C -0.189 175.282 175.510 -0.064 0.000 1.098 71 N CA 0.482 53.505 53.050 -0.044 0.000 0.872 71 N CB 0.199 38.675 38.487 -0.020 0.000 0.970 71 N HN 0.586 nan 8.380 nan 0.000 0.467 72 D N -0.706 119.599 120.400 -0.159 0.000 2.328 72 D HA -0.010 4.629 4.640 -0.000 0.000 0.221 72 D C 0.031 176.274 176.300 -0.095 0.000 1.072 72 D CA -0.173 53.754 54.000 -0.122 0.000 0.850 72 D CB -0.372 40.356 40.800 -0.121 0.000 0.922 72 D HN 0.143 nan 8.370 nan 0.000 0.516 73 H N 1.060 120.135 119.070 0.009 0.000 2.683 73 H HA 0.170 4.726 4.556 -0.000 0.000 0.339 73 H C 0.570 175.906 175.328 0.012 0.000 1.081 73 H CA 0.240 56.293 56.048 0.007 0.000 1.432 73 H CB 1.433 31.194 29.762 -0.001 0.000 1.462 73 H HN 0.237 nan 8.280 nan 0.000 0.557 74 E N 0.769 121.053 120.200 0.141 0.000 2.415 74 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 74 E C 0.238 176.878 176.600 0.067 0.000 1.007 74 E CA -0.125 56.325 56.400 0.084 0.000 0.890 74 E CB 0.498 30.235 29.700 0.061 0.000 0.891 74 E HN 0.427 nan 8.360 nan 0.000 0.496 75 S N -0.910 114.825 115.700 0.057 0.000 2.568 75 S HA 0.614 5.084 4.470 -0.000 0.000 0.293 75 S C 1.097 175.671 174.600 -0.044 0.000 1.089 75 S CA -0.557 57.649 58.200 0.010 0.000 0.945 75 S CB 1.660 64.860 63.200 -0.000 0.000 1.077 75 S HN 0.066 nan 8.310 nan 0.000 0.485 76 G N 0.682 109.453 108.800 -0.049 0.000 2.534 76 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.217 76 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.217 76 G C 0.899 175.687 174.900 -0.187 0.000 1.128 76 G CA 0.991 46.044 45.100 -0.078 0.000 0.784 76 G HN 0.724 nan 8.290 nan 0.000 0.542 77 T N 0.751 115.157 114.554 -0.248 0.000 2.812 77 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 77 T C 1.913 176.300 174.700 -0.522 0.000 1.042 77 T CA 1.130 62.948 62.100 -0.471 0.000 1.140 77 T CB -0.154 68.346 68.868 -0.613 0.000 0.870 77 T HN 0.189 nan 8.240 nan 0.000 0.445 78 D N 0.774 120.960 120.400 -0.356 0.000 2.219 78 D HA -0.048 4.592 4.640 -0.000 0.000 0.205 78 D C 2.247 178.140 176.300 -0.678 0.000 0.970 78 D CA 0.666 54.457 54.000 -0.348 0.000 0.851 78 D CB -0.127 40.610 40.800 -0.105 0.000 0.943 78 D HN 0.285 nan 8.370 nan 0.000 0.488 79 R N 0.416 120.509 120.500 -0.678 0.000 2.092 79 R HA -0.105 4.235 4.340 -0.000 0.000 0.231 79 R C 2.260 178.316 176.300 -0.408 0.000 1.119 79 R CA 0.515 56.196 56.100 -0.699 0.000 0.970 79 R CB -0.194 29.933 30.300 -0.288 0.000 0.864 79 R HN 0.070 nan 8.270 nan 0.000 0.440 80 L N 0.532 121.531 121.223 -0.374 0.000 2.093 80 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 80 L C 1.975 178.575 176.870 -0.451 0.000 1.085 80 L CA 1.382 56.007 54.840 -0.360 0.000 0.755 80 L CB -0.252 41.570 42.059 -0.394 0.000 0.904 80 L HN -0.042 nan 8.230 nan 0.000 0.435 81 V N -0.175 119.456 119.914 -0.471 0.000 2.343 81 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 81 V C 2.578 178.502 176.094 -0.283 0.000 1.051 81 V CA 2.014 64.062 62.300 -0.419 0.000 1.036 81 V CB -0.652 30.999 31.823 -0.287 0.000 0.654 81 V HN 0.605 nan 8.190 nan 0.000 0.451 82 E N 0.038 120.128 120.200 -0.183 0.000 2.085 82 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 82 E C 2.162 178.726 176.600 -0.061 0.000 0.994 82 E CA 1.728 58.121 56.400 -0.011 0.000 0.801 82 E CB -0.014 29.727 29.700 0.069 0.000 0.743 82 E HN 0.446 nan 8.360 nan 0.000 0.453 83 V N 1.768 121.586 119.914 -0.161 0.000 2.427 83 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 83 V C 2.480 178.445 176.094 -0.214 0.000 1.051 83 V CA 1.707 63.901 62.300 -0.177 0.000 1.048 83 V CB -0.495 31.229 31.823 -0.166 0.000 0.666 83 V HN 0.497 nan 8.190 nan 0.000 0.456 84 M N -0.192 119.180 119.600 -0.380 0.000 2.149 84 M HA -0.220 4.260 4.480 -0.000 0.000 0.261 84 M C 2.183 178.330 176.300 -0.255 0.000 1.064 84 M CA 1.979 56.980 55.300 -0.498 0.000 1.102 84 M CB -1.003 31.067 32.600 -0.882 0.000 1.369 84 M HN 0.447 nan 8.290 nan 0.000 0.408 85 H N 0.250 119.237 119.070 -0.138 0.000 2.423 85 H HA -0.047 4.509 4.556 -0.000 0.000 0.297 85 H C 1.803 177.089 175.328 -0.070 0.000 1.075 85 H CA 1.490 57.489 56.048 -0.081 0.000 1.342 85 H CB -0.059 29.659 29.762 -0.072 0.000 1.395 85 H HN 0.502 nan 8.280 nan 0.000 0.530 86 K N 0.208 120.610 120.400 0.004 0.000 2.242 86 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 86 K C 0.315 176.845 176.600 -0.117 0.000 1.050 86 K CA 0.220 56.468 56.287 -0.065 0.000 0.981 86 K CB 1.033 33.458 32.500 -0.126 0.000 0.795 86 K HN -0.124 nan 8.250 nan 0.000 0.477 87 V N 3.129 122.963 119.914 -0.134 0.000 2.334 87 V HA 0.142 4.262 4.120 -0.000 0.000 0.281 87 V C -0.518 175.614 176.094 0.063 0.000 1.016 87 V CA -0.757 61.467 62.300 -0.127 0.000 0.832 87 V CB 1.170 32.798 31.823 -0.325 0.000 0.999 87 V HN 0.138 nan 8.190 nan 0.000 0.439 88 E N 3.564 123.793 120.200 0.047 0.000 2.316 88 E HA 0.661 5.010 4.350 -0.000 0.000 0.275 88 E C -0.009 176.583 176.600 -0.014 0.000 1.029 88 E CA -0.025 56.416 56.400 0.069 0.000 0.871 88 E CB 1.597 31.325 29.700 0.045 0.000 1.022 88 E HN 0.838 nan 8.360 nan 0.000 0.418 89 A N 2.966 125.728 122.820 -0.096 0.000 2.601 89 A HA 0.250 4.569 4.320 -0.000 0.000 0.291 89 A C -0.417 177.019 177.584 -0.247 0.000 1.075 89 A CA -0.730 51.123 52.037 -0.307 0.000 0.671 89 A CB 1.275 19.870 19.000 -0.674 0.000 1.277 89 A HN 0.576 nan 8.150 nan 0.000 0.417 90 D N -0.212 120.079 120.400 -0.182 0.000 2.216 90 D HA 0.164 4.804 4.640 -0.000 0.000 0.208 90 D C 0.141 176.410 176.300 -0.052 0.000 0.960 90 D CA 1.464 55.426 54.000 -0.063 0.000 0.861 90 D CB 0.388 41.169 40.800 -0.031 0.000 0.985 90 D HN 0.476 nan 8.370 nan 0.000 0.493 91 I N 0.591 121.064 120.570 -0.162 0.000 2.466 91 I HA 0.208 4.378 4.170 -0.000 0.000 0.289 91 I C -1.271 174.736 176.117 -0.184 0.000 1.026 91 I CA -0.828 60.437 61.300 -0.059 0.000 1.078 91 I CB 1.823 39.813 38.000 -0.017 0.000 1.249 91 I HN -0.247 nan 8.210 nan 0.000 0.429 92 Y N 6.239 126.600 120.300 0.103 0.000 2.335 92 Y HA 0.554 5.104 4.550 -0.000 0.000 0.338 92 Y C 0.010 176.007 175.900 0.162 0.000 0.977 92 Y CA -0.597 57.570 58.100 0.112 0.000 1.114 92 Y CB 1.491 40.000 38.460 0.082 0.000 1.182 92 Y HN 0.330 nan 8.280 nan 0.000 0.463 93 I N 3.418 124.131 120.570 0.238 0.000 2.336 93 I HA 0.225 4.395 4.170 -0.000 0.000 0.292 93 I C -0.504 175.742 176.117 0.215 0.000 0.991 93 I CA -0.620 60.795 61.300 0.192 0.000 1.227 93 I CB 1.187 39.248 38.000 0.100 0.000 1.366 93 I HN 0.565 nan 8.210 nan 0.000 0.466 94 N N 7.272 126.121 118.700 0.247 0.000 2.469 94 N HA 0.466 5.206 4.740 -0.000 0.000 0.253 94 N C -1.209 174.408 175.510 0.179 0.000 0.970 94 N CA -0.245 52.941 53.050 0.228 0.000 0.940 94 N CB 0.831 39.500 38.487 0.304 0.000 1.128 94 N HN 0.456 nan 8.380 nan 0.000 0.503 95 L N 1.978 123.279 121.223 0.131 0.000 2.331 95 L HA 0.438 4.777 4.340 -0.000 0.000 0.275 95 L C 0.128 177.054 176.870 0.093 0.000 1.022 95 L CA -1.079 53.817 54.840 0.093 0.000 0.812 95 L CB 1.542 43.644 42.059 0.072 0.000 1.257 95 L HN 0.301 nan 8.230 nan 0.000 0.435 96 Q N 1.349 121.192 119.800 0.071 0.000 2.304 96 Q HA 0.123 4.463 4.340 -0.000 0.000 0.260 96 Q C 0.967 177.008 176.000 0.069 0.000 0.965 96 Q CA 0.062 55.905 55.803 0.067 0.000 0.898 96 Q CB 1.399 30.164 28.738 0.045 0.000 1.196 96 Q HN 0.844 nan 8.270 nan 0.000 0.402 97 G N 2.210 111.057 108.800 0.078 0.000 2.625 97 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 97 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 97 G C 0.250 175.192 174.900 0.070 0.000 1.132 97 G CA 0.489 45.642 45.100 0.088 0.000 0.782 97 G HN 0.617 nan 8.290 nan 0.000 0.538 98 D N -0.770 119.660 120.400 0.049 0.000 2.593 98 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 98 D C 0.210 176.522 176.300 0.020 0.000 1.257 98 D CA -0.365 53.655 54.000 0.032 0.000 0.828 98 D CB -0.027 40.785 40.800 0.021 0.000 1.049 98 D HN 0.248 nan 8.370 nan 0.000 0.490 99 E N 1.537 121.752 120.200 0.024 0.000 3.037 99 E HA 0.150 4.500 4.350 -0.000 0.000 0.220 99 E C -1.924 174.681 176.600 0.009 0.000 1.142 99 E CA -1.578 54.826 56.400 0.008 0.000 0.888 99 E CB 1.716 31.419 29.700 0.005 0.000 1.329 99 E HN 0.075 nan 8.360 nan 0.000 0.409 100 P HA -0.099 nan 4.420 nan 0.000 0.230 100 P C 0.826 178.100 177.300 -0.044 0.000 1.158 100 P CA 0.820 63.915 63.100 -0.009 0.000 0.769 100 P CB 0.212 31.877 31.700 -0.059 0.000 0.807 101 M N -0.846 118.725 119.600 -0.048 0.000 2.453 101 M HA 0.135 4.614 4.480 -0.000 0.000 0.239 101 M C 0.712 176.992 176.300 -0.033 0.000 1.151 101 M CA -0.782 54.487 55.300 -0.051 0.000 0.989 101 M CB -0.219 32.345 32.600 -0.059 0.000 1.548 101 M HN -0.128 nan 8.290 nan 0.000 0.479 102 I N 2.251 122.810 120.570 -0.019 0.000 2.845 102 I HA -0.085 4.085 4.170 -0.000 0.000 0.296 102 I C 0.318 176.424 176.117 -0.018 0.000 1.216 102 I CA 0.634 61.925 61.300 -0.015 0.000 1.438 102 I CB 0.325 38.323 38.000 -0.004 0.000 1.342 102 I HN 0.215 nan 8.210 nan 0.000 0.577 103 R N 8.281 128.768 120.500 -0.022 0.000 2.221 103 R HA 0.274 4.614 4.340 -0.000 0.000 0.327 103 R C -1.738 174.548 176.300 -0.024 0.000 1.033 103 R CA -1.347 54.738 56.100 -0.024 0.000 0.887 103 R CB 0.539 30.823 30.300 -0.027 0.000 1.057 103 R HN 0.489 nan 8.270 nan 0.000 0.455 104 P HA -0.193 nan 4.420 nan 0.000 0.216 104 P C 0.927 178.207 177.300 -0.032 0.000 1.150 104 P CA 1.060 64.143 63.100 -0.029 0.000 0.843 104 P CB 0.275 31.958 31.700 -0.029 0.000 0.787 105 R N -0.230 120.252 120.500 -0.031 0.000 2.105 105 R HA -0.129 4.211 4.340 -0.000 0.000 0.239 105 R C 1.624 177.901 176.300 -0.039 0.000 1.135 105 R CA 1.395 57.474 56.100 -0.034 0.000 0.967 105 R CB -1.538 28.744 30.300 -0.029 0.000 0.861 105 R HN 0.296 nan 8.270 nan 0.000 0.442 106 D N -0.003 120.379 120.400 -0.031 0.000 2.144 106 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 106 D C 1.971 178.247 176.300 -0.040 0.000 0.984 106 D CA 0.819 54.802 54.000 -0.027 0.000 0.834 106 D CB -0.079 40.713 40.800 -0.014 0.000 0.955 106 D HN 0.010 nan 8.370 nan 0.000 0.465 107 V N 1.034 120.926 119.914 -0.038 0.000 2.548 107 V HA -0.170 3.950 4.120 -0.000 0.000 0.249 107 V C 2.180 178.236 176.094 -0.063 0.000 1.055 107 V CA 1.370 63.645 62.300 -0.041 0.000 1.065 107 V CB -0.459 31.347 31.823 -0.029 0.000 0.681 107 V HN 0.177 nan 8.190 nan 0.000 0.462 108 E N 0.060 120.221 120.200 -0.065 0.000 2.150 108 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 108 E C 2.300 178.828 176.600 -0.121 0.000 0.985 108 E CA 1.658 58.011 56.400 -0.078 0.000 0.814 108 E CB -0.249 29.414 29.700 -0.063 0.000 0.752 108 E HN 0.552 nan 8.360 nan 0.000 0.466 109 T N 1.547 116.021 114.554 -0.134 0.000 2.746 109 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 109 T C 1.838 176.304 174.700 -0.389 0.000 1.039 109 T CA 0.828 62.799 62.100 -0.215 0.000 1.142 109 T CB -0.209 68.569 68.868 -0.149 0.000 0.866 109 T HN 0.043 nan 8.240 nan 0.000 0.444 110 L N 0.821 121.877 121.223 -0.278 0.000 2.017 110 L HA 0.045 4.385 4.340 -0.000 0.000 0.208 110 L C 2.227 178.953 176.870 -0.241 0.000 1.073 110 L CA 1.536 56.210 54.840 -0.277 0.000 0.745 110 L CB -0.613 41.397 42.059 -0.081 0.000 0.894 110 L HN 0.236 nan 8.230 nan 0.000 0.432 111 L N -1.053 120.079 121.223 -0.151 0.000 2.046 111 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 111 L C 2.630 179.425 176.870 -0.126 0.000 1.077 111 L CA 1.579 56.358 54.840 -0.101 0.000 0.747 111 L CB -0.289 41.727 42.059 -0.072 0.000 0.896 111 L HN 0.445 nan 8.230 nan 0.000 0.432 112 Q N 0.021 119.719 119.800 -0.169 0.000 2.061 112 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 112 Q C 1.955 177.848 176.000 -0.179 0.000 0.984 112 Q CA 2.120 57.831 55.803 -0.155 0.000 0.846 112 Q CB -0.761 27.879 28.738 -0.163 0.000 0.902 112 Q HN 0.508 nan 8.270 nan 0.000 0.421 113 G N 0.014 108.594 108.800 -0.366 0.000 2.440 113 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 113 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 113 G C 1.299 176.192 174.900 -0.012 0.000 1.154 113 G CA 1.232 46.138 45.100 -0.324 0.000 0.767 113 G HN 0.295 nan 8.290 nan 0.000 0.552 114 M N 0.091 119.676 119.600 -0.025 0.000 2.175 114 M HA 0.045 4.525 4.480 -0.000 0.000 0.264 114 M C 2.595 178.910 176.300 0.025 0.000 1.063 114 M CA 1.008 56.332 55.300 0.041 0.000 1.119 114 M CB -0.821 31.799 32.600 0.033 0.000 1.377 114 M HN 0.220 nan 8.290 nan 0.000 0.415 115 R N 0.073 120.568 120.500 -0.008 0.000 2.115 115 R HA -0.105 4.235 4.340 -0.000 0.000 0.226 115 R C 1.528 177.832 176.300 0.006 0.000 1.100 115 R CA 0.976 57.073 56.100 -0.004 0.000 0.980 115 R CB -0.177 30.111 30.300 -0.020 0.000 0.875 115 R HN 0.343 nan 8.270 nan 0.000 0.445 116 D N 0.319 120.723 120.400 0.007 0.000 2.264 116 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 116 D C -0.033 176.293 176.300 0.043 0.000 0.966 116 D CA 1.197 55.211 54.000 0.022 0.000 0.864 116 D CB 0.017 40.832 40.800 0.026 0.000 0.933 116 D HN 0.052 nan 8.370 nan 0.000 0.499 117 D N -1.257 119.177 120.400 0.058 0.000 2.358 117 D HA 0.181 4.821 4.640 -0.000 0.000 0.253 117 D C -2.161 174.174 176.300 0.058 0.000 1.288 117 D CA -2.058 51.979 54.000 0.063 0.000 0.950 117 D CB 1.741 42.592 40.800 0.085 0.000 1.197 117 D HN -0.216 nan 8.370 nan 0.000 0.550 118 P HA -0.009 nan 4.420 nan 0.000 0.222 118 P C 0.873 178.202 177.300 0.049 0.000 1.147 118 P CA 0.694 63.819 63.100 0.043 0.000 0.790 118 P CB 0.380 32.100 31.700 0.033 0.000 0.780 119 A N -1.150 121.700 122.820 0.049 0.000 2.169 119 A HA 0.035 4.355 4.320 -0.000 0.000 0.212 119 A C 0.925 178.545 177.584 0.060 0.000 1.153 119 A CA 0.024 52.091 52.037 0.049 0.000 0.756 119 A CB -0.982 18.043 19.000 0.042 0.000 0.813 119 A HN 0.150 nan 8.150 nan 0.000 0.471 120 L N 1.044 122.309 121.223 0.070 0.000 2.433 120 L HA 0.276 4.616 4.340 -0.000 0.000 0.275 120 L C -1.755 175.170 176.870 0.091 0.000 1.128 120 L CA -1.489 53.401 54.840 0.083 0.000 0.875 120 L CB 0.925 43.048 42.059 0.107 0.000 1.171 120 L HN -0.010 nan 8.230 nan 0.000 0.463 121 P HA 0.007 nan 4.420 nan 0.000 0.215 121 P C -0.681 176.694 177.300 0.124 0.000 1.157 121 P CA 0.631 63.798 63.100 0.112 0.000 0.856 121 P CB 0.342 32.108 31.700 0.111 0.000 0.786 122 V N -1.412 118.563 119.914 0.101 0.000 2.925 122 V HA 0.756 4.876 4.120 -0.000 0.000 0.311 122 V C -0.662 175.478 176.094 0.078 0.000 1.104 122 V CA -1.021 61.307 62.300 0.048 0.000 0.954 122 V CB 1.934 33.780 31.823 0.038 0.000 1.022 122 V HN 0.056 nan 8.190 nan 0.000 0.427 123 A N 1.795 124.659 122.820 0.074 0.000 2.498 123 A HA 0.978 5.298 4.320 -0.000 0.000 0.298 123 A C -0.575 177.084 177.584 0.126 0.000 1.075 123 A CA -0.462 51.680 52.037 0.174 0.000 0.714 123 A CB 2.391 21.591 19.000 0.334 0.000 1.299 123 A HN 0.881 nan 8.150 nan 0.000 0.407 124 T N 0.140 114.782 114.554 0.146 0.000 2.754 124 T HA 0.684 5.034 4.350 -0.000 0.000 0.296 124 T C -1.421 173.363 174.700 0.140 0.000 1.205 124 T CA -0.405 61.719 62.100 0.041 0.000 1.009 124 T CB 0.794 69.623 68.868 -0.066 0.000 1.368 124 T HN 0.616 nan 8.240 nan 0.000 0.509 125 L N 1.247 122.519 121.223 0.081 0.000 2.303 125 L HA 0.901 5.241 4.340 -0.000 0.000 0.266 125 L C -0.272 176.673 176.870 0.125 0.000 1.011 125 L CA -0.982 53.926 54.840 0.114 0.000 0.818 125 L CB 1.968 44.062 42.059 0.059 0.000 1.326 125 L HN 1.003 nan 8.230 nan 0.000 0.435 126 C N -0.710 118.655 119.300 0.108 0.000 3.311 126 C HA 0.877 5.337 4.460 -0.000 0.000 0.325 126 C C -1.040 174.006 174.990 0.093 0.000 1.352 126 C CA -0.689 58.367 59.018 0.063 0.000 1.308 126 C CB 1.319 29.087 27.740 0.047 0.000 1.619 126 C HN 1.004 nan 8.230 nan 0.000 0.469 127 H N 0.081 119.176 119.070 0.042 0.000 3.016 127 H HA 0.815 5.371 4.556 -0.000 0.000 0.362 127 H C -0.462 174.888 175.328 0.036 0.000 1.233 127 H CA 0.075 56.142 56.048 0.031 0.000 1.124 127 H CB 0.907 30.680 29.762 0.019 0.000 1.850 127 H HN 1.341 nan 8.280 nan 0.000 0.549 128 A N 1.950 124.901 122.820 0.218 0.000 2.462 128 A HA 0.543 4.862 4.320 -0.000 0.000 0.243 128 A C 0.191 177.904 177.584 0.214 0.000 1.076 128 A CA 0.193 52.321 52.037 0.152 0.000 0.773 128 A CB -0.646 18.422 19.000 0.113 0.000 1.010 128 A HN 0.843 nan 8.150 nan 0.000 0.493 129 I N -0.877 119.775 120.570 0.137 0.000 3.095 129 I HA 0.692 4.861 4.170 -0.000 0.000 0.310 129 I C 0.130 176.316 176.117 0.115 0.000 1.196 129 I CA -0.783 60.590 61.300 0.122 0.000 0.985 129 I CB 2.073 40.110 38.000 0.062 0.000 1.250 129 I HN 0.627 nan 8.210 nan 0.000 0.446 130 S N 2.278 118.019 115.700 0.068 0.000 2.624 130 S HA 0.553 5.023 4.470 -0.000 0.000 0.263 130 S C 1.182 175.770 174.600 -0.019 0.000 1.287 130 S CA -0.042 58.190 58.200 0.053 0.000 0.990 130 S CB 1.543 64.757 63.200 0.022 0.000 0.950 130 S HN 1.035 nan 8.310 nan 0.000 0.561 131 A N 1.530 124.340 122.820 -0.018 0.000 1.933 131 A HA 0.153 4.473 4.320 -0.000 0.000 0.218 131 A C 2.387 179.824 177.584 -0.246 0.000 1.175 131 A CA 1.772 53.674 52.037 -0.225 0.000 0.628 131 A CB -1.690 17.291 19.000 -0.033 0.000 0.814 131 A HN 1.340 nan 8.150 nan 0.000 0.444 132 A N 0.012 122.761 122.820 -0.120 0.000 1.877 132 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 132 A C 1.911 179.433 177.584 -0.104 0.000 1.186 132 A CA 1.678 53.657 52.037 -0.096 0.000 0.620 132 A CB -0.562 18.408 19.000 -0.050 0.000 0.822 132 A HN 0.637 nan 8.150 nan 0.000 0.443 133 E N -0.263 119.884 120.200 -0.089 0.000 2.150 133 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 133 E C 2.132 178.662 176.600 -0.117 0.000 0.985 133 E CA 0.788 57.145 56.400 -0.072 0.000 0.814 133 E CB -0.272 29.410 29.700 -0.028 0.000 0.752 133 E HN 0.616 nan 8.360 nan 0.000 0.466 134 A N 1.273 123.958 122.820 -0.225 0.000 2.121 134 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 134 A C 2.268 179.706 177.584 -0.245 0.000 1.154 134 A CA 1.228 53.080 52.037 -0.309 0.000 0.679 134 A CB -0.340 18.185 19.000 -0.791 0.000 0.795 134 A HN 0.267 nan 8.150 nan 0.000 0.458 135 A N -0.129 122.568 122.820 -0.206 0.000 2.119 135 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 135 A C 0.632 178.174 177.584 -0.070 0.000 1.153 135 A CA 0.219 52.177 52.037 -0.132 0.000 0.692 135 A CB -0.110 18.821 19.000 -0.115 0.000 0.799 135 A HN 0.459 nan 8.150 nan 0.000 0.458 136 E N 0.205 120.368 120.200 -0.062 0.000 2.259 136 E HA 0.175 4.525 4.350 -0.000 0.000 0.281 136 E C -2.106 174.485 176.600 -0.015 0.000 1.037 136 E CA -1.973 54.409 56.400 -0.031 0.000 0.854 136 E CB 0.414 30.099 29.700 -0.026 0.000 1.051 136 E HN 0.128 nan 8.360 nan 0.000 0.409 137 P HA -0.121 nan 4.420 nan 0.000 0.225 137 P C 1.227 178.537 177.300 0.017 0.000 1.148 137 P CA 1.039 64.147 63.100 0.013 0.000 0.779 137 P CB 0.259 31.969 31.700 0.017 0.000 0.780 138 S N -3.206 112.501 115.700 0.011 0.000 2.527 138 S HA 0.037 4.507 4.470 -0.000 0.000 0.222 138 S C 0.934 175.544 174.600 0.016 0.000 0.985 138 S CA 0.397 58.606 58.200 0.015 0.000 0.921 138 S CB -1.073 62.133 63.200 0.011 0.000 0.772 138 S HN -0.010 nan 8.310 nan 0.000 0.529 139 T N 2.826 117.386 114.554 0.011 0.000 2.767 139 T HA 0.523 4.873 4.350 -0.000 0.000 0.288 139 T C -0.503 174.215 174.700 0.029 0.000 0.963 139 T CA -0.457 61.649 62.100 0.011 0.000 1.019 139 T CB 1.576 70.439 68.868 -0.009 0.000 0.923 139 T HN 0.061 nan 8.240 nan 0.000 0.468 140 V N 4.958 124.907 119.914 0.058 0.000 2.406 140 V HA 0.347 4.467 4.120 -0.000 0.000 0.272 140 V C 0.210 176.374 176.094 0.116 0.000 1.043 140 V CA -0.697 61.667 62.300 0.106 0.000 0.915 140 V CB 0.925 32.857 31.823 0.182 0.000 0.988 140 V HN 0.654 nan 8.190 nan 0.000 0.466 141 K N 3.276 123.728 120.400 0.086 0.000 2.110 141 K HA 0.710 5.030 4.320 -0.000 0.000 0.263 141 K C -0.726 175.875 176.600 0.002 0.000 0.975 141 K CA -0.359 55.968 56.287 0.067 0.000 0.895 141 K CB 1.961 34.519 32.500 0.097 0.000 1.060 141 K HN 0.441 nan 8.250 nan 0.000 0.448 142 V N 2.527 122.393 119.914 -0.080 0.000 2.789 142 V HA 0.623 4.743 4.120 -0.000 0.000 0.311 142 V C -1.449 174.511 176.094 -0.223 0.000 1.073 142 V CA -0.778 61.326 62.300 -0.327 0.000 0.921 142 V CB 2.107 33.612 31.823 -0.529 0.000 1.009 142 V HN 0.416 nan 8.190 nan 0.000 0.426 143 V N 6.424 126.187 119.914 -0.252 0.000 2.540 143 V HA 0.696 4.816 4.120 -0.000 0.000 0.302 143 V C -0.188 175.791 176.094 -0.191 0.000 1.035 143 V CA -0.214 61.993 62.300 -0.156 0.000 0.873 143 V CB 1.874 33.653 31.823 -0.074 0.000 0.992 143 V HN 0.972 nan 8.190 nan 0.000 0.428 144 V N 2.017 121.838 119.914 -0.155 0.000 3.046 144 V HA 0.813 4.933 4.120 -0.000 0.000 0.316 144 V C -0.357 175.675 176.094 -0.104 0.000 1.104 144 V CA -0.824 61.387 62.300 -0.148 0.000 1.006 144 V CB 2.098 33.826 31.823 -0.158 0.000 1.058 144 V HN 0.902 nan 8.190 nan 0.000 0.440 145 N N 0.063 118.707 118.700 -0.093 0.000 2.566 145 N HA 0.308 5.048 4.740 -0.000 0.000 0.299 145 N C 1.126 176.596 175.510 -0.066 0.000 1.277 145 N CA 0.220 53.229 53.050 -0.068 0.000 0.965 145 N CB -0.124 38.331 38.487 -0.054 0.000 1.142 145 N HN 0.901 nan 8.380 nan 0.000 0.596 146 T N -2.722 111.802 114.554 -0.049 0.000 2.881 146 T HA -0.075 4.275 4.350 -0.000 0.000 0.270 146 T C 1.301 175.973 174.700 -0.046 0.000 1.068 146 T CA 0.972 63.047 62.100 -0.042 0.000 1.131 146 T CB -0.289 68.561 68.868 -0.029 0.000 0.871 146 T HN 0.487 nan 8.240 nan 0.000 0.479 147 R N 1.016 121.486 120.500 -0.051 0.000 2.320 147 R HA 0.212 4.552 4.340 -0.000 0.000 0.211 147 R C 0.674 176.912 176.300 -0.104 0.000 0.931 147 R CA 0.114 56.181 56.100 -0.056 0.000 1.071 147 R CB -0.136 30.140 30.300 -0.041 0.000 1.025 147 R HN 0.531 nan 8.270 nan 0.000 0.495 148 Q N -0.102 119.625 119.800 -0.121 0.000 2.424 148 Q HA -0.157 4.183 4.340 -0.000 0.000 0.234 148 Q C -0.997 174.877 176.000 -0.209 0.000 0.748 148 Q CA 0.802 56.494 55.803 -0.185 0.000 1.286 148 Q CB -1.093 27.484 28.738 -0.267 0.000 1.494 148 Q HN 0.362 nan 8.270 nan 0.000 0.683 149 D N 0.498 120.810 120.400 -0.146 0.000 2.345 149 D HA 0.408 5.047 4.640 -0.000 0.000 0.247 149 D C 0.309 176.531 176.300 -0.129 0.000 1.108 149 D CA 0.396 54.325 54.000 -0.118 0.000 0.894 149 D CB 0.801 41.562 40.800 -0.065 0.000 1.203 149 D HN 0.323 nan 8.370 nan 0.000 0.430 150 A N 2.321 125.061 122.820 -0.134 0.000 2.401 150 A HA 0.229 4.549 4.320 -0.000 0.000 0.259 150 A C 1.212 178.714 177.584 -0.136 0.000 1.103 150 A CA -0.294 51.601 52.037 -0.237 0.000 0.789 150 A CB 0.221 18.976 19.000 -0.409 0.000 1.035 150 A HN 0.676 nan 8.150 nan 0.000 0.491 151 L N 0.863 122.001 121.223 -0.141 0.000 2.168 151 L HA 0.202 4.542 4.340 -0.000 0.000 0.203 151 L C 0.210 177.129 176.870 0.082 0.000 1.078 151 L CA 0.832 55.655 54.840 -0.029 0.000 0.780 151 L CB -0.066 41.977 42.059 -0.026 0.000 0.939 151 L HN 0.773 nan 8.230 nan 0.000 0.451 152 Y N -1.379 118.800 120.300 -0.201 0.000 2.620 152 Y HA 0.432 4.981 4.550 -0.000 0.000 0.331 152 Y C -1.735 174.009 175.900 -0.260 0.000 1.173 152 Y CA -1.862 56.174 58.100 -0.107 0.000 1.076 152 Y CB 1.231 39.675 38.460 -0.028 0.000 1.336 152 Y HN -0.220 nan 8.280 nan 0.000 0.459 153 F N 2.641 122.175 119.950 -0.692 0.000 2.482 153 F HA 0.734 5.261 4.527 -0.000 0.000 0.331 153 F C 0.095 175.439 175.800 -0.761 0.000 1.115 153 F CA -0.491 57.194 58.000 -0.524 0.000 0.955 153 F CB 2.250 41.023 39.000 -0.378 0.000 1.136 153 F HN 0.367 nan 8.300 nan 0.000 0.452 154 S N 1.626 117.218 115.700 -0.180 0.000 2.570 154 S HA 0.468 4.938 4.470 -0.000 0.000 0.270 154 S C 0.320 174.939 174.600 0.031 0.000 1.149 154 S CA -0.766 57.381 58.200 -0.088 0.000 0.837 154 S CB 1.527 64.772 63.200 0.076 0.000 1.124 154 S HN 0.735 nan 8.310 nan 0.000 0.465 155 R N 0.788 121.319 120.500 0.051 0.000 2.246 155 R HA 0.238 4.578 4.340 -0.000 0.000 0.199 155 R C 0.406 176.742 176.300 0.059 0.000 0.984 155 R CA 0.175 56.306 56.100 0.052 0.000 1.015 155 R CB 0.022 30.350 30.300 0.048 0.000 0.930 155 R HN 0.394 nan 8.270 nan 0.000 0.475 156 S N 1.754 117.509 115.700 0.091 0.000 2.592 156 S HA 0.187 4.657 4.470 -0.000 0.000 0.271 156 S C -2.376 172.287 174.600 0.104 0.000 1.326 156 S CA -1.070 57.192 58.200 0.102 0.000 1.024 156 S CB 1.114 64.400 63.200 0.143 0.000 0.921 156 S HN -0.072 nan 8.310 nan 0.000 0.527 157 P HA 0.262 nan 4.420 nan 0.000 0.274 157 P C -0.834 176.606 177.300 0.234 0.000 1.291 157 P CA -0.036 63.111 63.100 0.078 0.000 0.815 157 P CB -0.304 31.375 31.700 -0.035 0.000 0.897 158 I N 2.011 122.756 120.570 0.292 0.000 2.545 158 I HA 0.670 4.840 4.170 -0.000 0.000 0.292 158 I C -2.686 173.567 176.117 0.226 0.000 1.040 158 I CA -3.343 58.111 61.300 0.256 0.000 1.068 158 I CB 2.823 40.938 38.000 0.191 0.000 1.251 158 I HN 0.053 nan 8.210 nan 0.000 0.424 159 P HA 0.057 nan 4.420 nan 0.000 0.275 159 P C -1.057 176.351 177.300 0.180 0.000 1.228 159 P CA 0.010 63.151 63.100 0.067 0.000 0.786 159 P CB 0.656 32.322 31.700 -0.057 0.000 0.927 160 Y N 5.009 125.365 120.300 0.092 0.000 2.620 160 Y HA 0.073 4.623 4.550 -0.000 0.000 0.330 160 Y C -1.316 174.638 175.900 0.090 0.000 1.186 160 Y CA -1.227 56.934 58.100 0.102 0.000 1.467 160 Y CB 0.056 38.552 38.460 0.059 0.000 1.262 160 Y HN 0.273 nan 8.280 nan 0.000 0.550 161 P HA 0.117 nan 4.420 nan 0.000 0.225 161 P C -0.026 177.147 177.300 -0.212 0.000 1.813 161 P CA -0.081 62.886 63.100 -0.221 0.000 1.013 161 P CB 0.572 32.190 31.700 -0.137 0.000 1.961 162 R N 2.710 123.245 120.500 0.058 0.000 2.066 162 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 162 R C 0.464 176.806 176.300 0.070 0.000 1.131 162 R CA 1.395 57.609 56.100 0.190 0.000 0.955 162 R CB -0.202 30.253 30.300 0.258 0.000 0.851 162 R HN 0.170 nan 8.270 nan 0.000 0.432 163 N N 0.451 119.175 118.700 0.040 0.000 2.800 163 N HA 0.209 4.949 4.740 -0.000 0.000 0.240 163 N C -0.242 175.266 175.510 -0.003 0.000 1.096 163 N CA 0.487 53.546 53.050 0.016 0.000 0.877 163 N CB 1.587 40.082 38.487 0.014 0.000 1.138 163 N HN 0.270 nan 8.380 nan 0.000 0.509 164 A N 1.855 124.671 122.820 -0.008 0.000 1.948 164 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 164 A C 1.922 179.508 177.584 0.003 0.000 1.177 164 A CA 1.470 53.504 52.037 -0.005 0.000 0.636 164 A CB -0.195 18.801 19.000 -0.007 0.000 0.815 164 A HN 0.622 nan 8.150 nan 0.000 0.449 165 E N -0.296 119.903 120.200 -0.001 0.000 2.418 165 E HA -0.155 4.195 4.350 -0.000 0.000 0.197 165 E C 1.052 177.643 176.600 -0.015 0.000 1.026 165 E CA 1.014 57.413 56.400 -0.002 0.000 0.862 165 E CB -0.205 29.494 29.700 -0.001 0.000 0.799 165 E HN 0.450 nan 8.360 nan 0.000 0.518 166 K N 0.741 121.126 120.400 -0.026 0.000 2.323 166 K HA 0.245 4.565 4.320 -0.000 0.000 0.197 166 K C 0.765 177.314 176.600 -0.085 0.000 1.043 166 K CA 0.626 56.888 56.287 -0.043 0.000 0.997 166 K CB 0.221 32.701 32.500 -0.033 0.000 0.807 166 K HN 0.168 nan 8.250 nan 0.000 0.497 167 A N 2.185 124.939 122.820 -0.109 0.000 2.450 167 A HA 0.233 4.553 4.320 -0.000 0.000 0.255 167 A C -0.097 177.299 177.584 -0.312 0.000 1.096 167 A CA -0.036 51.844 52.037 -0.261 0.000 0.778 167 A CB 0.178 19.016 19.000 -0.271 0.000 1.031 167 A HN 0.149 nan 8.150 nan 0.000 0.494 168 R N 2.042 122.285 120.500 -0.429 0.000 2.561 168 R HA 0.511 4.851 4.340 -0.000 0.000 0.297 168 R C -1.856 174.169 176.300 -0.457 0.000 0.969 168 R CA -0.404 55.526 56.100 -0.283 0.000 0.879 168 R CB 1.141 31.354 30.300 -0.146 0.000 1.178 168 R HN 0.757 nan 8.270 nan 0.000 0.445 169 Y N 3.493 123.782 120.300 -0.020 0.000 2.420 169 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 169 Y C -0.041 175.838 175.900 -0.035 0.000 1.094 169 Y CA -0.687 57.397 58.100 -0.027 0.000 1.126 169 Y CB 1.778 40.224 38.460 -0.025 0.000 1.217 169 Y HN 0.290 nan 8.280 nan 0.000 0.462 170 L N 3.080 124.363 121.223 0.099 0.000 2.385 170 L HA 0.502 4.842 4.340 -0.000 0.000 0.273 170 L C -0.607 176.248 176.870 -0.025 0.000 0.990 170 L CA -0.954 53.889 54.840 0.005 0.000 0.821 170 L CB 2.168 44.208 42.059 -0.031 0.000 1.279 170 L HN 0.502 nan 8.230 nan 0.000 0.412 171 K N 1.711 122.018 120.400 -0.155 0.000 2.156 171 K HA 0.288 4.608 4.320 -0.000 0.000 0.271 171 K C -0.739 175.795 176.600 -0.111 0.000 0.995 171 K CA -0.682 55.498 56.287 -0.177 0.000 0.890 171 K CB 0.962 33.232 32.500 -0.385 0.000 1.073 171 K HN 0.536 nan 8.250 nan 0.000 0.454 172 H N 2.753 121.787 119.070 -0.061 0.000 2.722 172 H HA 0.206 4.762 4.556 -0.000 0.000 0.328 172 H C -1.222 174.083 175.328 -0.039 0.000 1.067 172 H CA -0.214 55.841 56.048 0.013 0.000 1.447 172 H CB 0.718 30.582 29.762 0.170 0.000 1.469 172 H HN 0.213 nan 8.280 nan 0.000 0.544 173 V N 5.516 125.206 119.914 -0.372 0.000 2.350 173 V HA 0.225 4.345 4.120 -0.000 0.000 0.276 173 V C 1.294 176.959 176.094 -0.715 0.000 1.028 173 V CA -0.067 62.013 62.300 -0.368 0.000 0.860 173 V CB 1.403 33.165 31.823 -0.103 0.000 0.990 173 V HN 1.075 nan 8.190 nan 0.000 0.453 174 G N 6.172 114.590 108.800 -0.636 0.000 3.266 174 G HA2 0.172 4.131 3.960 -0.000 0.000 0.238 174 G HA3 0.172 4.131 3.960 -0.000 0.000 0.238 174 G C 0.103 174.816 174.900 -0.313 0.000 1.076 174 G CA 0.102 44.885 45.100 -0.529 0.000 1.804 174 G HN 0.606 nan 8.290 nan 0.000 0.600 175 I N -0.060 120.277 120.570 -0.389 0.000 2.404 175 I HA 0.459 4.629 4.170 -0.000 0.000 0.293 175 I C -0.855 175.081 176.117 -0.303 0.000 0.992 175 I CA -1.005 60.193 61.300 -0.169 0.000 1.149 175 I CB 1.796 39.742 38.000 -0.089 0.000 1.315 175 I HN 0.060 nan 8.210 nan 0.000 0.446 176 Y N 3.692 123.980 120.300 -0.021 0.000 2.545 176 Y HA 0.733 5.283 4.550 -0.000 0.000 0.348 176 Y C -0.001 175.798 175.900 -0.168 0.000 1.002 176 Y CA -0.961 57.043 58.100 -0.159 0.000 1.039 176 Y CB 2.128 40.359 38.460 -0.381 0.000 1.271 176 Y HN 0.525 nan 8.280 nan 0.000 0.467 177 A N 2.105 124.887 122.820 -0.064 0.000 2.343 177 A HA 0.813 5.133 4.320 -0.000 0.000 0.316 177 A C -2.050 175.466 177.584 -0.113 0.000 1.104 177 A CA -0.602 51.435 52.037 0.001 0.000 0.768 177 A CB 0.355 19.379 19.000 0.040 0.000 1.213 177 A HN 0.685 nan 8.150 nan 0.000 0.456 178 Y N 0.738 121.131 120.300 0.156 0.000 2.409 178 Y HA 0.613 5.163 4.550 -0.000 0.000 0.343 178 Y C 0.538 176.531 175.900 0.155 0.000 0.973 178 Y CA -0.654 57.523 58.100 0.127 0.000 1.064 178 Y CB 1.838 40.334 38.460 0.060 0.000 1.207 178 Y HN 0.818 nan 8.280 nan 0.000 0.452 179 R N 1.344 122.014 120.500 0.282 0.000 2.539 179 R HA 0.225 4.565 4.340 -0.000 0.000 0.275 179 R C 1.574 178.014 176.300 0.235 0.000 1.077 179 R CA -0.135 56.091 56.100 0.210 0.000 1.097 179 R CB 0.557 30.944 30.300 0.146 0.000 1.018 179 R HN 0.808 nan 8.270 nan 0.000 0.483 180 R N 1.950 122.591 120.500 0.235 0.000 2.103 180 R HA -0.205 4.135 4.340 -0.000 0.000 0.242 180 R C 1.110 177.461 176.300 0.085 0.000 1.142 180 R CA 2.382 58.616 56.100 0.223 0.000 0.960 180 R CB -0.279 30.163 30.300 0.238 0.000 0.858 180 R HN 0.878 nan 8.270 nan 0.000 0.439 181 D N -0.293 120.157 120.400 0.083 0.000 2.182 181 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 181 D C 1.793 178.123 176.300 0.051 0.000 0.986 181 D CA 1.218 55.251 54.000 0.055 0.000 0.847 181 D CB -0.296 40.539 40.800 0.058 0.000 0.942 181 D HN 0.236 nan 8.370 nan 0.000 0.467 182 V N 1.319 121.280 119.914 0.078 0.000 2.295 182 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 182 V C 2.857 178.969 176.094 0.030 0.000 1.049 182 V CA 1.184 63.540 62.300 0.094 0.000 1.024 182 V CB -0.546 31.385 31.823 0.180 0.000 0.648 182 V HN 0.206 nan 8.190 nan 0.000 0.447 183 L N -0.635 120.536 121.223 -0.086 0.000 2.093 183 L HA -0.206 4.133 4.340 -0.000 0.000 0.208 183 L C 2.649 179.426 176.870 -0.154 0.000 1.085 183 L CA 1.476 56.170 54.840 -0.244 0.000 0.755 183 L CB -0.624 41.157 42.059 -0.463 0.000 0.904 183 L HN 0.363 nan 8.230 nan 0.000 0.435 184 Q N -0.178 119.557 119.800 -0.109 0.000 2.170 184 Q HA -0.144 4.195 4.340 -0.000 0.000 0.203 184 Q C 1.535 177.536 176.000 0.002 0.000 0.976 184 Q CA 1.103 56.868 55.803 -0.064 0.000 0.858 184 Q CB -0.001 28.722 28.738 -0.024 0.000 0.907 184 Q HN 0.501 nan 8.270 nan 0.000 0.433 185 N N -0.848 117.866 118.700 0.022 0.000 2.299 185 N HA -0.049 4.691 4.740 -0.000 0.000 0.187 185 N C 0.998 176.529 175.510 0.035 0.000 1.099 185 N CA 0.184 53.251 53.050 0.030 0.000 0.867 185 N CB 0.110 38.614 38.487 0.029 0.000 0.974 185 N HN 0.254 nan 8.380 nan 0.000 0.477 186 Y N 2.752 123.003 120.300 -0.081 0.000 2.102 186 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 186 Y C 2.608 178.468 175.900 -0.067 0.000 1.178 186 Y CA 2.136 60.180 58.100 -0.093 0.000 1.146 186 Y CB -0.411 37.949 38.460 -0.167 0.000 0.968 186 Y HN 0.123 nan 8.280 nan 0.000 0.504 187 S N -0.626 115.089 115.700 0.023 0.000 2.465 187 S HA -0.247 4.223 4.470 -0.000 0.000 0.241 187 S C 1.585 176.131 174.600 -0.089 0.000 1.000 187 S CA 1.494 59.676 58.200 -0.029 0.000 0.964 187 S CB -0.517 62.709 63.200 0.043 0.000 0.763 187 S HN 0.706 nan 8.310 nan 0.000 0.512 188 Q N 0.309 120.055 119.800 -0.089 0.000 2.424 188 Q HA 0.308 4.648 4.340 -0.000 0.000 0.204 188 Q C -0.081 175.850 176.000 -0.115 0.000 0.933 188 Q CA 0.070 55.826 55.803 -0.078 0.000 0.929 188 Q CB -0.072 28.640 28.738 -0.044 0.000 1.037 188 Q HN 0.577 nan 8.270 nan 0.000 0.511 189 L N 3.546 124.647 121.223 -0.203 0.000 2.367 189 L HA 0.263 4.603 4.340 -0.000 0.000 0.275 189 L C -1.890 174.865 176.870 -0.192 0.000 1.129 189 L CA -1.739 52.974 54.840 -0.211 0.000 0.839 189 L CB -0.010 41.859 42.059 -0.316 0.000 1.133 189 L HN -0.043 nan 8.230 nan 0.000 0.453 190 P HA 0.210 nan 4.420 nan 0.000 0.279 190 P C -0.860 176.390 177.300 -0.083 0.000 1.252 190 P CA -0.672 62.376 63.100 -0.087 0.000 0.811 190 P CB 0.971 32.639 31.700 -0.053 0.000 1.035 191 E N 0.313 120.477 120.200 -0.060 0.000 2.383 191 E HA 0.253 4.603 4.350 -0.000 0.000 0.264 191 E C 0.345 176.935 176.600 -0.018 0.000 1.050 191 E CA -0.225 56.151 56.400 -0.038 0.000 0.896 191 E CB 0.445 30.132 29.700 -0.021 0.000 0.982 191 E HN 0.470 nan 8.360 nan 0.000 0.424 192 S N 2.428 118.128 115.700 -0.001 0.000 2.638 192 S HA 0.194 4.664 4.470 -0.000 0.000 0.298 192 S C 0.871 175.488 174.600 0.028 0.000 1.111 192 S CA -0.901 57.309 58.200 0.016 0.000 1.027 192 S CB 1.609 64.828 63.200 0.032 0.000 1.064 192 S HN 0.647 nan 8.310 nan 0.000 0.525 193 M N 1.062 120.681 119.600 0.031 0.000 2.080 193 M HA 0.024 4.504 4.480 -0.000 0.000 0.260 193 M C -1.280 175.054 176.300 0.058 0.000 1.068 193 M CA 1.751 57.073 55.300 0.036 0.000 1.109 193 M CB -2.379 30.237 32.600 0.028 0.000 1.342 193 M HN 0.502 nan 8.290 nan 0.000 0.405 194 P HA -0.163 nan 4.420 nan 0.000 0.217 194 P C 1.338 178.707 177.300 0.115 0.000 1.150 194 P CA 1.470 64.653 63.100 0.139 0.000 0.832 194 P CB -0.282 31.551 31.700 0.222 0.000 0.787 195 E N 0.102 120.352 120.200 0.083 0.000 2.058 195 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 195 E C 1.916 178.543 176.600 0.045 0.000 0.997 195 E CA 1.311 57.743 56.400 0.054 0.000 0.801 195 E CB -0.282 29.439 29.700 0.035 0.000 0.746 195 E HN 0.291 nan 8.360 nan 0.000 0.450 196 Q N -0.156 119.669 119.800 0.042 0.000 2.119 196 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 196 Q C 2.184 178.208 176.000 0.040 0.000 0.972 196 Q CA 1.179 57.003 55.803 0.035 0.000 0.847 196 Q CB -0.073 28.681 28.738 0.028 0.000 0.903 196 Q HN 0.350 nan 8.270 nan 0.000 0.433 197 A N 1.367 124.218 122.820 0.051 0.000 1.873 197 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 197 A C 1.860 179.480 177.584 0.059 0.000 1.186 197 A CA 1.173 53.243 52.037 0.055 0.000 0.616 197 A CB -0.174 18.865 19.000 0.065 0.000 0.823 197 A HN 0.203 nan 8.150 nan 0.000 0.442 198 E N -0.737 119.505 120.200 0.069 0.000 2.299 198 E HA 0.035 4.385 4.350 -0.000 0.000 0.193 198 E C 0.148 176.775 176.600 0.044 0.000 0.998 198 E CA 0.676 57.114 56.400 0.062 0.000 0.851 198 E CB 0.115 29.854 29.700 0.066 0.000 0.795 198 E HN 0.385 nan 8.360 nan 0.000 0.492 199 S N 0.066 115.790 115.700 0.040 0.000 3.797 199 S HA -0.163 4.306 4.470 -0.000 0.000 0.374 199 S C -0.387 174.230 174.600 0.028 0.000 0.970 199 S CA 0.133 58.353 58.200 0.033 0.000 1.177 199 S CB -1.441 61.778 63.200 0.033 0.000 0.891 199 S HN 0.219 nan 8.310 nan 0.000 0.491 200 L N 1.575 122.810 121.223 0.020 0.000 2.415 200 L HA 0.395 4.734 4.340 -0.000 0.000 0.268 200 L C 1.111 177.974 176.870 -0.012 0.000 0.984 200 L CA -0.512 54.327 54.840 -0.002 0.000 0.853 200 L CB 1.460 43.501 42.059 -0.031 0.000 1.215 200 L HN 0.327 nan 8.230 nan 0.000 0.419 201 E N 2.004 122.202 120.200 -0.003 0.000 2.153 201 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 201 E C 1.666 178.254 176.600 -0.019 0.000 0.988 201 E CA 1.260 57.664 56.400 0.006 0.000 0.811 201 E CB 0.379 30.089 29.700 0.017 0.000 0.746 201 E HN 0.719 nan 8.360 nan 0.000 0.466 202 Q N 0.463 120.205 119.800 -0.097 0.000 2.291 202 Q HA -0.176 4.164 4.340 -0.000 0.000 0.206 202 Q C 1.996 177.935 176.000 -0.100 0.000 0.976 202 Q CA 0.972 56.678 55.803 -0.162 0.000 0.875 202 Q CB -0.458 28.052 28.738 -0.380 0.000 0.927 202 Q HN 0.411 nan 8.270 nan 0.000 0.450 203 L N 0.446 121.631 121.223 -0.063 0.000 2.362 203 L HA -0.023 4.317 4.340 -0.000 0.000 0.219 203 L C 2.809 179.712 176.870 0.055 0.000 1.134 203 L CA 0.806 55.667 54.840 0.036 0.000 0.807 203 L CB -0.410 41.687 42.059 0.062 0.000 0.927 203 L HN 0.214 nan 8.230 nan 0.000 0.447 204 R N 0.631 121.149 120.500 0.030 0.000 2.092 204 R HA -0.125 4.214 4.340 -0.000 0.000 0.231 204 R C 2.244 178.555 176.300 0.018 0.000 1.119 204 R CA 1.105 57.210 56.100 0.008 0.000 0.970 204 R CB -0.033 30.250 30.300 -0.028 0.000 0.864 204 R HN 0.333 nan 8.270 nan 0.000 0.440 205 L N -0.100 121.161 121.223 0.064 0.000 2.056 205 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 205 L C 2.562 179.485 176.870 0.088 0.000 1.078 205 L CA 1.266 56.161 54.840 0.092 0.000 0.749 205 L CB -0.304 41.835 42.059 0.134 0.000 0.901 205 L HN 0.256 nan 8.230 nan 0.000 0.433 206 M N -0.447 119.217 119.600 0.106 0.000 2.175 206 M HA -0.189 4.290 4.480 -0.000 0.000 0.264 206 M C 1.991 178.349 176.300 0.097 0.000 1.063 206 M CA 1.626 57.002 55.300 0.126 0.000 1.119 206 M CB -0.668 32.047 32.600 0.192 0.000 1.377 206 M HN 0.269 nan 8.290 nan 0.000 0.415 207 N N 1.027 119.776 118.700 0.081 0.000 2.149 207 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 207 N C 1.349 176.879 175.510 0.034 0.000 1.019 207 N CA 1.709 54.792 53.050 0.055 0.000 0.857 207 N CB -0.009 38.501 38.487 0.039 0.000 0.997 207 N HN 0.306 nan 8.380 nan 0.000 0.426 208 A N -1.113 121.725 122.820 0.029 0.000 2.251 208 A HA 0.404 4.724 4.320 -0.000 0.000 0.209 208 A C 1.421 179.024 177.584 0.031 0.000 1.187 208 A CA 0.589 52.637 52.037 0.019 0.000 0.823 208 A CB -0.710 18.293 19.000 0.004 0.000 0.846 208 A HN 0.507 nan 8.150 nan 0.000 0.486 209 G N -0.716 108.111 108.800 0.045 0.000 2.136 209 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 209 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 209 G C 0.031 174.964 174.900 0.055 0.000 0.989 209 G CA 0.241 45.369 45.100 0.046 0.000 0.682 209 G HN 0.475 nan 8.290 nan 0.000 0.522 210 I N 1.011 121.622 120.570 0.069 0.000 2.352 210 I HA 0.180 4.350 4.170 -0.000 0.000 0.290 210 I C 0.674 176.845 176.117 0.091 0.000 1.036 210 I CA -0.820 60.529 61.300 0.081 0.000 1.336 210 I CB 0.897 38.956 38.000 0.099 0.000 1.407 210 I HN 0.166 nan 8.210 nan 0.000 0.497 211 N N 7.214 125.961 118.700 0.079 0.000 2.513 211 N HA 0.315 5.054 4.740 -0.000 0.000 0.268 211 N C -0.960 174.603 175.510 0.089 0.000 1.180 211 N CA 0.272 53.366 53.050 0.073 0.000 0.948 211 N CB 0.609 39.126 38.487 0.050 0.000 1.083 211 N HN 0.413 nan 8.380 nan 0.000 0.455 212 I N 2.390 123.017 120.570 0.096 0.000 2.439 212 I HA 0.277 4.447 4.170 -0.000 0.000 0.283 212 I C 0.135 176.277 176.117 0.043 0.000 1.023 212 I CA -0.778 60.591 61.300 0.115 0.000 1.100 212 I CB 1.532 39.666 38.000 0.223 0.000 1.238 212 I HN 0.429 nan 8.210 nan 0.000 0.445 213 R N 4.041 124.534 120.500 -0.013 0.000 2.349 213 R HA 0.542 4.882 4.340 -0.000 0.000 0.299 213 R C -0.889 175.248 176.300 -0.272 0.000 1.027 213 R CA -0.101 55.885 56.100 -0.190 0.000 0.958 213 R CB 1.141 31.288 30.300 -0.256 0.000 1.047 213 R HN 0.519 nan 8.270 nan 0.000 0.468 214 T N 5.466 119.797 114.554 -0.371 0.000 2.809 214 T HA 0.347 4.697 4.350 -0.000 0.000 0.296 214 T C -0.925 173.555 174.700 -0.366 0.000 1.015 214 T CA -0.346 61.607 62.100 -0.244 0.000 0.954 214 T CB 0.149 68.940 68.868 -0.127 0.000 0.950 214 T HN 0.304 nan 8.240 nan 0.000 0.450 215 F N 2.019 121.980 119.950 0.018 0.000 2.404 215 F HA 0.350 4.877 4.527 -0.000 0.000 0.345 215 F C 1.049 176.860 175.800 0.019 0.000 1.110 215 F CA -1.023 56.984 58.000 0.012 0.000 1.130 215 F CB 0.816 39.821 39.000 0.008 0.000 1.129 215 F HN 0.463 nan 8.300 nan 0.000 0.500 216 E N 3.335 123.636 120.200 0.168 0.000 2.259 216 E HA 0.508 4.858 4.350 -0.000 0.000 0.281 216 E C -0.898 175.775 176.600 0.121 0.000 1.027 216 E CA -0.545 55.926 56.400 0.119 0.000 0.838 216 E CB 1.065 30.809 29.700 0.073 0.000 1.066 216 E HN 0.553 nan 8.360 nan 0.000 0.401 217 V N 0.584 120.568 119.914 0.117 0.000 3.164 217 V HA 0.877 4.997 4.120 -0.000 0.000 0.313 217 V C -0.131 176.007 176.094 0.072 0.000 1.188 217 V CA -0.785 61.563 62.300 0.081 0.000 1.058 217 V CB 1.008 32.870 31.823 0.065 0.000 1.110 217 V HN 0.766 nan 8.190 nan 0.000 0.453 218 A N 0.356 123.184 122.820 0.014 0.000 2.313 218 A HA 0.809 5.128 4.320 -0.000 0.000 0.261 218 A C 0.812 178.296 177.584 -0.166 0.000 1.090 218 A CA -0.002 52.012 52.037 -0.038 0.000 0.807 218 A CB -0.018 18.954 19.000 -0.046 0.000 1.055 218 A HN 2.408 nan 8.150 nan 0.000 0.492 219 A N 1.144 123.769 122.820 -0.325 0.000 2.584 219 A HA 0.441 4.760 4.320 -0.000 0.000 0.239 219 A C 0.974 178.276 177.584 -0.471 0.000 1.043 219 A CA 0.846 52.411 52.037 -0.786 0.000 0.756 219 A CB -0.828 17.891 19.000 -0.469 0.000 0.963 219 A HN 1.548 nan 8.150 nan 0.000 0.511 220 T N 0.944 115.213 114.554 -0.475 0.000 2.912 220 T HA 0.660 5.010 4.350 -0.000 0.000 0.280 220 T C 0.664 175.303 174.700 -0.101 0.000 0.989 220 T CA -0.140 61.864 62.100 -0.160 0.000 0.995 220 T CB 1.383 70.233 68.868 -0.031 0.000 1.077 220 T HN 1.216 nan 8.240 nan 0.000 0.531 221 G N 1.207 109.970 108.800 -0.062 0.000 2.569 221 G HA2 0.530 4.489 3.960 -0.000 0.000 0.249 221 G HA3 0.530 4.489 3.960 -0.000 0.000 0.249 221 G C -2.189 172.696 174.900 -0.025 0.000 1.216 221 G CA -1.207 43.865 45.100 -0.047 0.000 0.845 221 G HN 0.775 nan 8.290 nan 0.000 0.568 222 P HA 0.291 nan 4.420 nan 0.000 0.277 222 P C 0.384 177.677 177.300 -0.013 0.000 1.240 222 P CA -0.122 62.972 63.100 -0.010 0.000 0.798 222 P CB 1.305 32.998 31.700 -0.012 0.000 0.979 223 G N 0.092 108.889 108.800 -0.006 0.000 2.528 223 G HA2 0.440 4.400 3.960 -0.000 0.000 0.289 223 G HA3 0.440 4.400 3.960 -0.000 0.000 0.289 223 G C -0.840 174.056 174.900 -0.007 0.000 1.192 223 G CA -0.591 44.506 45.100 -0.005 0.000 0.921 223 G HN 0.353 nan 8.290 nan 0.000 0.512 224 V N 1.517 121.428 119.914 -0.005 0.000 2.275 224 V HA 0.238 4.358 4.120 -0.000 0.000 0.272 224 V C -0.353 175.738 176.094 -0.004 0.000 1.028 224 V CA -0.300 61.996 62.300 -0.007 0.000 0.810 224 V CB 0.858 32.675 31.823 -0.010 0.000 1.043 224 V HN 0.899 nan 8.190 nan 0.000 0.453 225 D N 1.676 122.074 120.400 -0.004 0.000 2.473 225 D HA 0.110 4.750 4.640 -0.000 0.000 0.242 225 D C 0.850 177.148 176.300 -0.004 0.000 1.106 225 D CA 0.323 54.322 54.000 -0.002 0.000 0.854 225 D CB 0.491 41.293 40.800 0.003 0.000 1.192 225 D HN 0.575 nan 8.370 nan 0.000 0.503 226 T N -2.975 111.576 114.554 -0.005 0.000 2.916 226 T HA 0.432 4.782 4.350 -0.000 0.000 0.292 226 T C -2.184 172.512 174.700 -0.007 0.000 1.055 226 T CA -1.914 60.183 62.100 -0.005 0.000 1.009 226 T CB 2.724 71.591 68.868 -0.002 0.000 1.118 226 T HN -0.334 nan 8.240 nan 0.000 0.497 227 P HA -0.068 nan 4.420 nan 0.000 0.221 227 P C 1.434 178.729 177.300 -0.007 0.000 1.145 227 P CA 1.071 64.166 63.100 -0.007 0.000 0.795 227 P CB -0.233 31.464 31.700 -0.005 0.000 0.775 228 A N -0.346 122.471 122.820 -0.006 0.000 1.897 228 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 228 A C 2.503 180.082 177.584 -0.009 0.000 1.181 228 A CA 1.434 53.467 52.037 -0.006 0.000 0.620 228 A CB -1.579 17.418 19.000 -0.005 0.000 0.821 228 A HN 0.225 nan 8.150 nan 0.000 0.443 229 C N -1.159 118.136 119.300 -0.009 0.000 2.435 229 C HA -0.025 4.435 4.460 -0.000 0.000 0.279 229 C C 2.521 177.501 174.990 -0.016 0.000 1.321 229 C CA 1.034 60.045 59.018 -0.011 0.000 1.752 229 C CB -1.337 26.397 27.740 -0.009 0.000 1.959 229 C HN 0.674 nan 8.230 nan 0.000 0.500 230 L N 1.411 122.626 121.223 -0.014 0.000 2.046 230 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 230 L C 2.444 179.303 176.870 -0.018 0.000 1.077 230 L CA 2.041 56.871 54.840 -0.016 0.000 0.747 230 L CB -0.718 41.334 42.059 -0.013 0.000 0.896 230 L HN 0.253 nan 8.230 nan 0.000 0.432 231 E N -0.128 120.063 120.200 -0.015 0.000 2.106 231 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 231 E C 2.123 178.712 176.600 -0.019 0.000 0.984 231 E CA 1.089 57.481 56.400 -0.014 0.000 0.806 231 E CB -0.224 29.470 29.700 -0.010 0.000 0.750 231 E HN 0.569 nan 8.360 nan 0.000 0.458 232 K N 0.978 121.366 120.400 -0.019 0.000 2.002 232 K HA -0.101 4.219 4.320 -0.000 0.000 0.209 232 K C 2.137 178.718 176.600 -0.031 0.000 1.048 232 K CA 1.209 57.483 56.287 -0.022 0.000 0.930 232 K CB 0.023 32.511 32.500 -0.019 0.000 0.714 232 K HN -0.095 nan 8.250 nan 0.000 0.438 233 V N 1.378 121.270 119.914 -0.037 0.000 2.392 233 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 233 V C 2.407 178.462 176.094 -0.065 0.000 1.059 233 V CA 1.889 64.156 62.300 -0.054 0.000 1.051 233 V CB -0.546 31.242 31.823 -0.059 0.000 0.658 233 V HN 0.341 nan 8.190 nan 0.000 0.455 234 R N -0.059 120.411 120.500 -0.050 0.000 2.073 234 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 234 R C 2.444 178.720 176.300 -0.040 0.000 1.134 234 R CA 1.580 57.653 56.100 -0.046 0.000 0.952 234 R CB -0.586 29.699 30.300 -0.026 0.000 0.850 234 R HN 0.544 nan 8.270 nan 0.000 0.433 235 A N 0.751 123.551 122.820 -0.032 0.000 1.898 235 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 235 A C 2.128 179.692 177.584 -0.033 0.000 1.181 235 A CA 1.076 53.097 52.037 -0.027 0.000 0.620 235 A CB -0.459 18.528 19.000 -0.022 0.000 0.819 235 A HN 0.211 nan 8.150 nan 0.000 0.442 236 L N -1.021 120.177 121.223 -0.041 0.000 2.056 236 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 236 L C 2.773 179.610 176.870 -0.055 0.000 1.078 236 L CA 1.208 56.021 54.840 -0.045 0.000 0.749 236 L CB -0.272 41.758 42.059 -0.049 0.000 0.901 236 L HN 0.415 nan 8.230 nan 0.000 0.433 237 M N -1.418 118.137 119.600 -0.075 0.000 2.419 237 M HA -0.091 4.389 4.480 -0.000 0.000 0.264 237 M C 2.353 178.618 176.300 -0.058 0.000 1.082 237 M CA 1.171 56.415 55.300 -0.093 0.000 1.119 237 M CB -0.418 32.078 32.600 -0.172 0.000 1.398 237 M HN 0.299 nan 8.290 nan 0.000 0.453 238 A N 1.246 124.040 122.820 -0.042 0.000 1.854 238 A HA -0.210 4.110 4.320 -0.000 0.000 0.214 238 A C 2.045 179.617 177.584 -0.020 0.000 1.192 238 A CA 1.627 53.649 52.037 -0.024 0.000 0.611 238 A CB -0.848 18.141 19.000 -0.019 0.000 0.832 238 A HN 0.658 nan 8.150 nan 0.000 0.442 239 Q N -0.385 119.402 119.800 -0.022 0.000 2.291 239 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 239 Q C 1.317 177.305 176.000 -0.020 0.000 0.970 239 Q CA 1.398 57.190 55.803 -0.019 0.000 0.876 239 Q CB -0.371 28.356 28.738 -0.019 0.000 0.935 239 Q HN 0.725 nan 8.270 nan 0.000 0.455 240 E N 0.680 120.865 120.200 -0.025 0.000 2.382 240 E HA 0.101 4.451 4.350 -0.000 0.000 0.190 240 E C -0.473 176.117 176.600 -0.017 0.000 1.125 240 E CA -0.122 56.264 56.400 -0.025 0.000 0.929 240 E CB 0.100 29.780 29.700 -0.034 0.000 1.053 240 E HN 0.369 nan 8.360 nan 0.000 0.475 241 L N 0.000 121.215 121.223 -0.013 0.000 2.949 241 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 241 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 241 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 241 L HN 0.000 nan 8.230 nan 0.000 0.502