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 3a2v_1_A DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEMEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVCT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTML YYPMELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARME DATA SEQUENCE SGQYRSLDWW FCWDTPASRD DVEEARRYLR RAAEKPAKLL YEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.228 177.300 -0.120 0.000 1.155 2 P CA 0.000 63.036 63.100 -0.106 0.000 0.800 2 P CB 0.000 31.652 31.700 -0.080 0.000 0.726 3 G N -0.815 107.898 108.800 -0.145 0.000 2.673 3 G HA2 0.534 4.613 3.960 0.198 0.000 0.292 3 G HA3 0.534 4.613 3.960 0.198 0.000 0.292 3 G C -1.551 173.285 174.900 -0.107 0.000 1.450 3 G CA -0.335 44.686 45.100 -0.131 0.000 0.837 3 G HN 0.459 nan 8.290 nan 0.000 0.505 4 S N -0.338 115.325 115.700 -0.062 0.000 2.513 4 S HA 0.693 5.282 4.470 0.198 0.000 0.276 4 S C 0.268 174.868 174.600 0.000 0.000 1.254 4 S CA -0.689 57.492 58.200 -0.031 0.000 1.053 4 S CB -0.072 63.117 63.200 -0.019 0.000 0.958 4 S HN 0.843 nan 8.310 nan 0.000 0.491 5 I N 2.033 122.619 120.570 0.026 0.000 2.785 5 I HA 0.704 4.993 4.170 0.198 0.000 0.302 5 I C -2.718 173.465 176.117 0.109 0.000 1.069 5 I CA -3.002 58.367 61.300 0.114 0.000 1.045 5 I CB 1.505 39.602 38.000 0.162 0.000 1.236 5 I HN 0.352 nan 8.210 nan 0.000 0.429 6 P HA 0.367 nan 4.420 nan 0.000 0.271 6 P C -1.066 176.326 177.300 0.154 0.000 1.233 6 P CA -0.164 62.995 63.100 0.098 0.000 0.789 6 P CB 0.592 32.316 31.700 0.040 0.000 0.951 7 L N 0.876 122.160 121.223 0.102 0.000 2.341 7 L HA 0.474 4.933 4.340 0.198 0.000 0.267 7 L C 0.432 177.356 176.870 0.090 0.000 1.009 7 L CA -1.269 53.627 54.840 0.094 0.000 0.819 7 L CB 1.331 43.423 42.059 0.055 0.000 1.323 7 L HN 0.256 nan 8.230 nan 0.000 0.425 8 I N 1.879 122.497 120.570 0.080 0.000 2.752 8 I HA -0.001 4.288 4.170 0.198 0.000 0.289 8 I C 1.327 177.468 176.117 0.040 0.000 1.197 8 I CA 1.432 62.768 61.300 0.060 0.000 1.432 8 I CB 0.315 38.343 38.000 0.046 0.000 1.359 8 I HN 0.982 nan 8.210 nan 0.000 0.571 9 G N 4.024 112.841 108.800 0.029 0.000 2.199 9 G HA2 -0.226 3.853 3.960 0.198 0.000 0.254 9 G HA3 -0.226 3.853 3.960 0.198 0.000 0.254 9 G C 0.138 175.048 174.900 0.017 0.000 0.982 9 G CA -0.322 44.787 45.100 0.015 0.000 0.632 9 G HN 0.643 nan 8.290 nan 0.000 0.529 10 E N 0.407 120.625 120.200 0.030 0.000 2.313 10 E HA 0.440 4.909 4.350 0.198 0.000 0.272 10 E C 0.665 177.288 176.600 0.037 0.000 1.038 10 E CA -0.826 55.590 56.400 0.027 0.000 0.863 10 E CB 0.974 30.689 29.700 0.025 0.000 1.060 10 E HN 0.293 nan 8.360 nan 0.000 0.402 11 R N 1.927 122.449 120.500 0.036 0.000 2.623 11 R HA 0.015 4.474 4.340 0.198 0.000 0.271 11 R C -0.384 175.974 176.300 0.097 0.000 1.043 11 R CA -0.160 55.982 56.100 0.070 0.000 1.083 11 R CB 0.292 30.629 30.300 0.062 0.000 0.974 11 R HN 0.428 nan 8.270 nan 0.000 0.436 12 F N 6.425 126.386 119.950 0.018 0.000 2.608 12 F HA 0.117 4.758 4.527 0.191 0.000 0.380 12 F C -1.718 174.101 175.800 0.030 0.000 1.083 12 F CA -1.469 56.547 58.000 0.027 0.000 1.266 12 F CB 0.507 39.557 39.000 0.083 0.000 1.076 12 F HN 0.473 nan 8.300 nan 0.000 0.574 13 P HA -0.088 nan 4.420 nan 0.000 0.261 13 P C -1.013 176.264 177.300 -0.037 0.000 1.183 13 P CA 0.320 63.246 63.100 -0.290 0.000 0.761 13 P CB 0.335 31.767 31.700 -0.447 0.000 0.785 14 E N 4.036 124.261 120.200 0.042 0.000 2.415 14 E HA 0.215 4.684 4.350 0.198 0.000 0.260 14 E C -0.140 176.499 176.600 0.066 0.000 1.016 14 E CA 0.250 56.706 56.400 0.093 0.000 0.924 14 E CB -0.021 29.714 29.700 0.059 0.000 0.961 14 E HN 0.355 nan 8.360 nan 0.000 0.459 15 M N 1.603 121.263 119.600 0.100 0.000 2.490 15 M HA 0.377 4.976 4.480 0.198 0.000 0.286 15 M C -1.204 175.127 176.300 0.052 0.000 1.185 15 M CA -0.912 54.428 55.300 0.065 0.000 0.912 15 M CB 1.732 34.374 32.600 0.070 0.000 1.744 15 M HN 0.210 nan 8.290 nan 0.000 0.494 16 E N 2.255 122.468 120.200 0.022 0.000 2.227 16 E HA 0.627 5.096 4.350 0.198 0.000 0.282 16 E C -1.214 175.384 176.600 -0.004 0.000 1.015 16 E CA -0.835 55.566 56.400 0.000 0.000 0.823 16 E CB 1.596 31.293 29.700 -0.005 0.000 1.081 16 E HN 0.645 nan 8.360 nan 0.000 0.396 17 V N 1.096 120.996 119.914 -0.023 0.000 2.823 17 V HA 0.579 4.818 4.120 0.198 0.000 0.312 17 V C -0.325 175.745 176.094 -0.040 0.000 1.072 17 V CA -0.794 61.493 62.300 -0.021 0.000 0.937 17 V CB 1.927 33.743 31.823 -0.011 0.000 1.013 17 V HN 0.583 nan 8.190 nan 0.000 0.430 18 T N 3.634 118.170 114.554 -0.030 0.000 2.733 18 T HA 0.618 5.087 4.350 0.198 0.000 0.294 18 T C 0.302 174.984 174.700 -0.029 0.000 0.956 18 T CA 0.240 62.317 62.100 -0.039 0.000 0.987 18 T CB 0.798 69.640 68.868 -0.043 0.000 0.920 18 T HN 1.249 nan 8.240 nan 0.000 0.470 19 T N -0.679 113.854 114.554 -0.035 0.000 2.949 19 T HA 0.371 4.840 4.350 0.198 0.000 0.287 19 T C 0.810 175.516 174.700 0.009 0.000 1.034 19 T CA -0.891 61.202 62.100 -0.011 0.000 1.018 19 T CB 1.336 70.168 68.868 -0.061 0.000 1.135 19 T HN 0.431 nan 8.240 nan 0.000 0.532 20 D N -1.182 119.246 120.400 0.047 0.000 2.378 20 D HA -0.057 4.702 4.640 0.198 0.000 0.227 20 D C 1.005 177.420 176.300 0.191 0.000 1.012 20 D CA 0.740 54.785 54.000 0.075 0.000 0.905 20 D CB -0.632 40.237 40.800 0.115 0.000 0.895 20 D HN 0.852 nan 8.370 nan 0.000 0.532 21 H N -0.984 118.068 119.070 -0.031 0.000 2.705 21 H HA 0.422 5.098 4.556 0.200 0.000 0.269 21 H C 0.947 176.246 175.328 -0.049 0.000 0.998 21 H CA -0.173 55.854 56.048 -0.034 0.000 1.193 21 H CB 1.059 30.805 29.762 -0.027 0.000 1.485 21 H HN 0.297 nan 8.280 nan 0.000 0.521 22 G N 0.595 109.430 108.800 0.058 0.000 2.353 22 G HA2 -0.151 3.928 3.960 0.198 0.000 0.615 22 G HA3 -0.151 3.928 3.960 0.198 0.000 0.615 22 G C -1.270 173.603 174.900 -0.044 0.000 1.280 22 G CA -0.717 44.381 45.100 -0.004 0.000 1.000 22 G HN 0.040 nan 8.290 nan 0.000 0.516 23 V N 1.076 120.959 119.914 -0.052 0.000 2.498 23 V HA 0.641 4.880 4.120 0.198 0.000 0.279 23 V C 0.940 176.966 176.094 -0.113 0.000 1.048 23 V CA 0.550 62.809 62.300 -0.069 0.000 0.967 23 V CB 0.633 32.430 31.823 -0.043 0.000 0.988 23 V HN 1.116 nan 8.190 nan 0.000 0.473 24 I N 1.532 122.008 120.570 -0.157 0.000 3.074 24 I HA 0.683 4.973 4.170 0.198 0.000 0.310 24 I C -0.779 175.251 176.117 -0.145 0.000 1.153 24 I CA -1.178 59.984 61.300 -0.229 0.000 0.993 24 I CB 2.275 39.928 38.000 -0.579 0.000 1.237 24 I HN 0.462 nan 8.210 nan 0.000 0.443 25 K N 4.016 124.353 120.400 -0.104 0.000 2.213 25 K HA 0.644 5.083 4.320 0.198 0.000 0.270 25 K C -1.544 175.024 176.600 -0.053 0.000 1.002 25 K CA -0.585 55.675 56.287 -0.044 0.000 0.868 25 K CB 1.211 33.707 32.500 -0.007 0.000 1.093 25 K HN 0.684 nan 8.250 nan 0.000 0.454 26 L N 6.361 127.581 121.223 -0.005 0.000 2.334 26 L HA 0.432 4.891 4.340 0.198 0.000 0.275 26 L C -1.549 175.438 176.870 0.196 0.000 1.036 26 L CA -2.135 52.716 54.840 0.017 0.000 0.807 26 L CB 1.868 43.944 42.059 0.028 0.000 1.231 26 L HN 0.630 nan 8.230 nan 0.000 0.438 27 P HA 0.022 nan 4.420 nan 0.000 0.249 27 P C 0.142 177.514 177.300 0.119 0.000 1.229 27 P CA 0.206 63.422 63.100 0.193 0.000 0.788 27 P CB 0.318 32.255 31.700 0.394 0.000 1.072 28 D N -0.384 120.058 120.400 0.070 0.000 2.149 28 D HA -0.211 4.548 4.640 0.198 0.000 0.198 28 D C 1.848 178.127 176.300 -0.035 0.000 0.990 28 D CA 1.299 55.318 54.000 0.031 0.000 0.839 28 D CB -1.180 39.633 40.800 0.021 0.000 0.948 28 D HN 0.340 nan 8.370 nan 0.000 0.460 29 H N -1.091 117.838 119.070 -0.234 0.000 2.387 29 H HA -0.165 4.509 4.556 0.197 0.000 0.299 29 H C 1.360 176.412 175.328 -0.460 0.000 1.099 29 H CA 1.706 57.503 56.048 -0.418 0.000 1.315 29 H CB -0.096 29.255 29.762 -0.685 0.000 1.380 29 H HN 0.295 nan 8.280 nan 0.000 0.513 30 Y N -1.835 118.426 120.300 -0.065 0.000 2.343 30 Y HA -0.005 4.668 4.550 0.205 0.000 0.294 30 Y C 2.642 178.559 175.900 0.027 0.000 1.122 30 Y CA 0.555 58.642 58.100 -0.022 0.000 1.173 30 Y CB -0.064 38.417 38.460 0.034 0.000 1.077 30 Y HN 0.006 nan 8.280 nan 0.000 0.542 31 V N 0.282 120.303 119.914 0.179 0.000 2.324 31 V HA -0.338 3.901 4.120 0.198 0.000 0.250 31 V C 2.324 178.448 176.094 0.050 0.000 1.060 31 V CA 2.373 64.739 62.300 0.109 0.000 1.042 31 V CB -1.050 30.826 31.823 0.088 0.000 0.650 31 V HN 0.581 nan 8.190 nan 0.000 0.450 32 S N -0.550 115.148 115.700 -0.002 0.000 2.507 32 S HA -0.174 4.415 4.470 0.198 0.000 0.235 32 S C 1.602 176.184 174.600 -0.031 0.000 0.988 32 S CA 1.053 59.234 58.200 -0.030 0.000 0.944 32 S CB -0.299 62.858 63.200 -0.073 0.000 0.762 32 S HN 0.760 nan 8.310 nan 0.000 0.526 33 Q N 0.251 120.040 119.800 -0.019 0.000 2.282 33 Q HA 0.337 4.796 4.340 0.198 0.000 0.206 33 Q C 1.115 177.159 176.000 0.072 0.000 0.878 33 Q CA 0.164 55.972 55.803 0.009 0.000 0.944 33 Q CB 0.471 29.207 28.738 -0.004 0.000 1.100 33 Q HN 0.717 nan 8.270 nan 0.000 0.509 34 G N 1.913 110.768 108.800 0.093 0.000 2.160 34 G HA2 -0.249 3.831 3.960 0.198 0.000 0.251 34 G HA3 -0.249 3.831 3.960 0.198 0.000 0.251 34 G C -0.071 174.954 174.900 0.209 0.000 1.008 34 G CA 0.139 45.316 45.100 0.128 0.000 0.724 34 G HN 0.058 nan 8.290 nan 0.000 0.514 35 K N -0.615 119.931 120.400 0.243 0.000 2.156 35 K HA 0.397 4.836 4.320 0.198 0.000 0.271 35 K C 0.159 176.995 176.600 0.394 0.000 0.995 35 K CA -0.713 55.774 56.287 0.333 0.000 0.890 35 K CB 0.991 33.698 32.500 0.344 0.000 1.073 35 K HN 0.165 nan 8.250 nan 0.000 0.454 36 W N 2.969 124.329 121.300 0.100 0.000 2.129 36 W HA 0.233 5.004 4.660 0.186 0.000 0.349 36 W C 0.476 177.017 176.519 0.036 0.000 1.279 36 W CA -0.082 57.288 57.345 0.041 0.000 1.306 36 W CB 0.061 29.517 29.460 -0.007 0.000 1.140 36 W HN 0.457 nan 8.180 nan 0.000 0.613 37 F N -1.213 118.707 119.950 -0.049 0.000 2.601 37 F HA 0.733 5.384 4.527 0.206 0.000 0.309 37 F C -1.401 174.291 175.800 -0.179 0.000 1.089 37 F CA -1.722 56.093 58.000 -0.308 0.000 0.940 37 F CB 0.685 39.145 39.000 -0.900 0.000 1.273 37 F HN -0.072 nan 8.300 nan 0.000 0.450 38 V N 4.085 123.942 119.914 -0.094 0.000 2.328 38 V HA 0.348 4.588 4.120 0.198 0.000 0.278 38 V C -0.372 175.728 176.094 0.009 0.000 1.021 38 V CA -0.587 61.656 62.300 -0.096 0.000 0.838 38 V CB 1.251 32.966 31.823 -0.180 0.000 0.999 38 V HN 0.841 nan 8.190 nan 0.000 0.447 39 L N 7.541 128.836 121.223 0.121 0.000 2.264 39 L HA 0.718 5.177 4.340 0.198 0.000 0.289 39 L C -0.687 176.337 176.870 0.258 0.000 1.044 39 L CA -0.333 54.606 54.840 0.166 0.000 0.807 39 L CB 0.695 42.881 42.059 0.212 0.000 1.192 39 L HN 0.684 nan 8.230 nan 0.000 0.425 40 F N 2.692 122.613 119.950 -0.048 0.000 2.577 40 F HA 0.844 5.491 4.527 0.200 0.000 0.318 40 F C -0.530 175.324 175.800 0.090 0.000 1.065 40 F CA -0.697 57.294 58.000 -0.015 0.000 0.929 40 F CB 1.528 40.399 39.000 -0.215 0.000 1.237 40 F HN 0.426 nan 8.300 nan 0.000 0.468 41 S N 0.908 116.719 115.700 0.185 0.000 2.607 41 S HA 0.718 5.307 4.470 0.198 0.000 0.303 41 S C -1.347 173.443 174.600 0.317 0.000 1.086 41 S CA -0.585 57.698 58.200 0.139 0.000 0.995 41 S CB 1.601 64.899 63.200 0.164 0.000 1.084 41 S HN 1.155 nan 8.310 nan 0.000 0.507 42 H N -0.869 118.314 119.070 0.188 0.000 2.895 42 H HA 0.513 5.186 4.556 0.194 0.000 0.373 42 H C -2.924 172.494 175.328 0.149 0.000 1.174 42 H CA -2.040 54.152 56.048 0.241 0.000 1.144 42 H CB 1.011 31.015 29.762 0.403 0.000 1.793 42 H HN 0.369 nan 8.280 nan 0.000 0.551 43 P HA 0.008 nan 4.420 nan 0.000 0.215 43 P C 0.127 177.346 177.300 -0.136 0.000 1.157 43 P CA 1.635 64.741 63.100 0.011 0.000 0.863 43 P CB 0.364 32.076 31.700 0.020 0.000 0.787 44 A N -0.715 122.030 122.820 -0.125 0.000 2.540 44 A HA 0.415 4.854 4.320 0.198 0.000 0.297 44 A C -1.193 176.194 177.584 -0.328 0.000 1.056 44 A CA -0.639 51.252 52.037 -0.243 0.000 0.700 44 A CB 0.730 19.485 19.000 -0.409 0.000 1.280 44 A HN -0.163 nan 8.150 nan 0.000 0.398 45 D N 0.559 120.637 120.400 -0.537 0.000 2.419 45 D HA 0.329 5.088 4.640 0.198 0.000 0.236 45 D C 0.369 176.059 176.300 -1.017 0.000 1.165 45 D CA 0.976 54.130 54.000 -1.411 0.000 0.882 45 D CB -0.235 40.044 40.800 -0.868 0.000 1.201 45 D HN 0.558 nan 8.370 nan 0.000 0.443 46 F N -1.747 117.296 119.950 -1.512 0.000 3.080 46 F HA -0.262 4.385 4.527 0.200 0.000 0.292 46 F C 0.619 176.170 175.800 -0.415 0.000 0.891 46 F CA 0.733 58.322 58.000 -0.685 0.000 1.086 46 F CB -1.966 36.754 39.000 -0.466 0.000 1.095 46 F HN 0.304 nan 8.300 nan 0.000 0.633 47 T N -2.919 111.488 114.554 -0.244 0.000 2.893 47 T HA 0.561 5.030 4.350 0.198 0.000 0.291 47 T C -1.385 173.337 174.700 0.037 0.000 1.028 47 T CA -1.563 60.486 62.100 -0.085 0.000 0.995 47 T CB 3.027 71.838 68.868 -0.095 0.000 1.051 47 T HN -0.187 nan 8.240 nan 0.000 0.470 48 P HA -0.042 nan 4.420 nan 0.000 0.215 48 P C 1.687 179.073 177.300 0.143 0.000 1.157 48 P CA 0.614 63.773 63.100 0.099 0.000 0.859 48 P CB -0.105 31.636 31.700 0.069 0.000 0.786 49 V N 0.734 120.725 119.914 0.128 0.000 2.295 49 V HA -0.252 3.987 4.120 0.198 0.000 0.246 49 V C 2.995 179.224 176.094 0.225 0.000 1.049 49 V CA 2.127 64.517 62.300 0.149 0.000 1.024 49 V CB -1.690 30.210 31.823 0.128 0.000 0.648 49 V HN 0.159 nan 8.190 nan 0.000 0.447 50 C N -0.128 119.334 119.300 0.271 0.000 2.398 50 C HA -0.211 4.368 4.460 0.198 0.000 0.276 50 C C 2.978 178.301 174.990 0.555 0.000 1.222 50 C CA 1.777 61.050 59.018 0.424 0.000 1.746 50 C CB -1.515 26.436 27.740 0.352 0.000 2.039 50 C HN 0.625 nan 8.230 nan 0.000 0.470 51 T N 1.073 115.923 114.554 0.493 0.000 2.720 51 T HA -0.194 4.275 4.350 0.198 0.000 0.268 51 T C 1.939 176.795 174.700 0.261 0.000 1.037 51 T CA 2.369 64.688 62.100 0.365 0.000 1.144 51 T CB -0.665 68.395 68.868 0.321 0.000 0.864 51 T HN 0.857 nan 8.240 nan 0.000 0.444 52 T N 0.878 115.571 114.554 0.232 0.000 2.788 52 T HA -0.085 4.384 4.350 0.198 0.000 0.268 52 T C 1.751 176.544 174.700 0.155 0.000 1.044 52 T CA 1.257 63.457 62.100 0.166 0.000 1.139 52 T CB -0.351 68.590 68.868 0.121 0.000 0.867 52 T HN 0.478 nan 8.240 nan 0.000 0.454 53 E N 0.194 120.523 120.200 0.216 0.000 2.072 53 E HA 0.025 4.494 4.350 0.198 0.000 0.190 53 E C 1.854 178.613 176.600 0.264 0.000 0.982 53 E CA 0.937 57.442 56.400 0.175 0.000 0.803 53 E CB -0.289 29.557 29.700 0.242 0.000 0.755 53 E HN 0.498 nan 8.360 nan 0.000 0.453 54 F N 0.667 120.758 119.950 0.235 0.000 2.126 54 F HA -0.219 4.431 4.527 0.206 0.000 0.299 54 F C 2.323 178.223 175.800 0.166 0.000 1.096 54 F CA 0.854 58.989 58.000 0.224 0.000 1.255 54 F CB -0.542 38.369 39.000 -0.147 0.000 0.997 54 F HN -0.119 nan 8.300 nan 0.000 0.479 55 V N -1.262 118.787 119.914 0.226 0.000 2.343 55 V HA -0.307 3.932 4.120 0.198 0.000 0.247 55 V C 2.526 178.687 176.094 0.112 0.000 1.051 55 V CA 2.065 64.446 62.300 0.135 0.000 1.036 55 V CB -0.879 31.006 31.823 0.103 0.000 0.654 55 V HN 0.415 nan 8.190 nan 0.000 0.451 56 S N -0.688 115.047 115.700 0.059 0.000 2.356 56 S HA -0.191 4.398 4.470 0.198 0.000 0.223 56 S C 1.894 176.453 174.600 -0.068 0.000 1.032 56 S CA 1.797 59.962 58.200 -0.057 0.000 1.005 56 S CB -0.430 62.660 63.200 -0.182 0.000 0.867 56 S HN 0.517 nan 8.310 nan 0.000 0.449 57 F N 1.706 121.616 119.950 -0.066 0.000 2.134 57 F HA -0.001 4.638 4.527 0.186 0.000 0.299 57 F C 2.635 178.528 175.800 0.154 0.000 1.097 57 F CA 0.990 58.939 58.000 -0.086 0.000 1.264 57 F CB -0.591 38.149 39.000 -0.433 0.000 1.001 57 F HN 0.298 nan 8.300 nan 0.000 0.479 58 A N 0.234 123.319 122.820 0.440 0.000 1.902 58 A HA -0.197 4.242 4.320 0.198 0.000 0.217 58 A C 2.203 179.949 177.584 0.270 0.000 1.181 58 A CA 1.554 53.811 52.037 0.366 0.000 0.623 58 A CB -0.655 18.460 19.000 0.191 0.000 0.818 58 A HN 0.311 nan 8.150 nan 0.000 0.443 59 R N -0.843 119.765 120.500 0.180 0.000 2.152 59 R HA -0.044 4.415 4.340 0.198 0.000 0.232 59 R C 1.718 178.100 176.300 0.135 0.000 1.117 59 R CA 1.369 57.544 56.100 0.125 0.000 0.981 59 R CB -0.171 30.168 30.300 0.066 0.000 0.870 59 R HN 0.440 nan 8.270 nan 0.000 0.451 60 R N -0.850 119.749 120.500 0.165 0.000 2.359 60 R HA 0.014 4.473 4.340 0.198 0.000 0.231 60 R C 1.083 177.570 176.300 0.310 0.000 0.913 60 R CA -0.068 56.111 56.100 0.131 0.000 1.075 60 R CB 0.061 30.366 30.300 0.009 0.000 1.087 60 R HN 0.188 nan 8.270 nan 0.000 0.515 61 Y N 1.911 122.363 120.300 0.254 0.000 2.128 61 Y HA -0.272 4.395 4.550 0.195 0.000 0.284 61 Y C 2.268 178.308 175.900 0.232 0.000 1.154 61 Y CA 1.974 60.254 58.100 0.299 0.000 1.149 61 Y CB 0.032 38.654 38.460 0.271 0.000 0.976 61 Y HN -0.011 nan 8.280 nan 0.000 0.505 62 E N 0.267 120.557 120.200 0.150 0.000 2.150 62 E HA -0.166 4.303 4.350 0.198 0.000 0.193 62 E C 1.672 178.255 176.600 -0.028 0.000 0.985 62 E CA 1.662 58.071 56.400 0.015 0.000 0.814 62 E CB -0.384 29.357 29.700 0.067 0.000 0.752 62 E HN 0.457 nan 8.360 nan 0.000 0.466 63 D N -0.565 119.816 120.400 -0.032 0.000 2.123 63 D HA -0.167 4.592 4.640 0.198 0.000 0.196 63 D C 1.638 177.812 176.300 -0.211 0.000 0.992 63 D CA 1.038 54.961 54.000 -0.128 0.000 0.833 63 D CB -0.385 40.277 40.800 -0.230 0.000 0.954 63 D HN 0.281 nan 8.370 nan 0.000 0.455 64 F N 0.988 120.852 119.950 -0.143 0.000 2.146 64 F HA -0.125 4.511 4.527 0.183 0.000 0.298 64 F C 2.636 178.322 175.800 -0.190 0.000 1.096 64 F CA 0.718 58.616 58.000 -0.169 0.000 1.275 64 F CB -0.110 38.794 39.000 -0.161 0.000 1.008 64 F HN -0.131 nan 8.300 nan 0.000 0.480 65 Q N 0.173 119.917 119.800 -0.093 0.000 2.124 65 Q HA -0.216 4.243 4.340 0.198 0.000 0.202 65 Q C 2.248 178.215 176.000 -0.056 0.000 0.977 65 Q CA 1.267 56.987 55.803 -0.139 0.000 0.850 65 Q CB -0.627 27.956 28.738 -0.259 0.000 0.901 65 Q HN 0.422 nan 8.270 nan 0.000 0.429 66 R N 0.492 120.962 120.500 -0.050 0.000 2.120 66 R HA -0.042 4.417 4.340 0.198 0.000 0.234 66 R C 2.006 178.287 176.300 -0.033 0.000 1.123 66 R CA 0.661 56.742 56.100 -0.030 0.000 0.975 66 R CB -0.039 30.246 30.300 -0.025 0.000 0.866 66 R HN 0.198 nan 8.270 nan 0.000 0.446 67 L N -0.437 120.757 121.223 -0.048 0.000 2.599 67 L HA 0.184 4.643 4.340 0.198 0.000 0.230 67 L C 0.955 177.777 176.870 -0.081 0.000 1.141 67 L CA 0.459 55.251 54.840 -0.081 0.000 0.877 67 L CB 0.186 42.174 42.059 -0.119 0.000 1.009 67 L HN 0.505 nan 8.230 nan 0.000 0.447 68 G N 0.859 109.648 108.800 -0.018 0.000 2.225 68 G HA2 -0.226 3.853 3.960 0.198 0.000 0.264 68 G HA3 -0.226 3.853 3.960 0.198 0.000 0.264 68 G C -0.164 174.790 174.900 0.090 0.000 1.060 68 G CA 0.089 45.212 45.100 0.038 0.000 0.833 68 G HN 0.133 nan 8.290 nan 0.000 0.498 69 V N 0.412 120.375 119.914 0.081 0.000 2.487 69 V HA 0.530 4.769 4.120 0.198 0.000 0.298 69 V C -0.270 175.869 176.094 0.075 0.000 1.028 69 V CA -1.068 61.315 62.300 0.139 0.000 0.860 69 V CB 1.905 33.845 31.823 0.195 0.000 0.991 69 V HN 0.265 nan 8.190 nan 0.000 0.427 70 D N 3.246 123.670 120.400 0.040 0.000 2.277 70 D HA 0.653 5.412 4.640 0.198 0.000 0.250 70 D C -0.519 175.681 176.300 -0.167 0.000 1.032 70 D CA -0.185 53.811 54.000 -0.007 0.000 0.947 70 D CB 2.169 43.009 40.800 0.067 0.000 1.159 70 D HN 0.298 nan 8.370 nan 0.000 0.460 71 L N 1.468 122.603 121.223 -0.146 0.000 2.346 71 L HA 0.619 5.078 4.340 0.198 0.000 0.274 71 L C -0.301 176.445 176.870 -0.207 0.000 1.007 71 L CA -0.814 53.790 54.840 -0.393 0.000 0.818 71 L CB 2.176 43.698 42.059 -0.895 0.000 1.284 71 L HN 0.200 nan 8.230 nan 0.000 0.424 72 I N 1.100 121.547 120.570 -0.204 0.000 2.586 72 I HA 0.548 4.837 4.170 0.198 0.000 0.288 72 I C -0.095 175.838 176.117 -0.307 0.000 1.147 72 I CA -0.147 61.086 61.300 -0.112 0.000 1.047 72 I CB 1.770 39.726 38.000 -0.074 0.000 1.244 72 I HN 0.646 nan 8.210 nan 0.000 0.429 73 G N 5.972 114.563 108.800 -0.349 0.000 2.535 73 G HA2 0.662 4.742 3.960 0.198 0.000 0.303 73 G HA3 0.662 4.742 3.960 0.198 0.000 0.303 73 G C -1.544 173.194 174.900 -0.269 0.000 1.237 73 G CA -0.503 44.156 45.100 -0.736 0.000 0.986 73 G HN 0.603 nan 8.290 nan 0.000 0.494 74 L N 0.160 121.288 121.223 -0.158 0.000 2.641 74 L HA 0.630 5.089 4.340 0.198 0.000 0.261 74 L C -0.253 176.574 176.870 -0.071 0.000 0.926 74 L CA -0.243 54.574 54.840 -0.039 0.000 0.917 74 L CB 1.658 43.706 42.059 -0.018 0.000 1.361 74 L HN 1.008 nan 8.230 nan 0.000 0.417 75 S N 2.208 117.875 115.700 -0.054 0.000 2.671 75 S HA 0.580 5.169 4.470 0.198 0.000 0.277 75 S C 0.544 175.138 174.600 -0.010 0.000 1.165 75 S CA -0.129 57.961 58.200 -0.184 0.000 0.822 75 S CB 1.176 64.025 63.200 -0.586 0.000 1.150 75 S HN 1.526 nan 8.310 nan 0.000 0.479 76 V N -1.487 118.417 119.914 -0.017 0.000 3.573 76 V HA 0.223 4.462 4.120 0.198 0.000 0.270 76 V C 0.151 176.234 176.094 -0.018 0.000 1.221 76 V CA 0.305 62.599 62.300 -0.010 0.000 1.163 76 V CB -1.418 30.384 31.823 -0.035 0.000 0.847 76 V HN 0.716 nan 8.190 nan 0.000 0.468 77 D N 2.251 122.644 120.400 -0.013 0.000 2.360 77 D HA 0.256 5.016 4.640 0.198 0.000 0.242 77 D C 0.676 176.800 176.300 -0.295 0.000 1.184 77 D CA 0.764 54.712 54.000 -0.087 0.000 0.930 77 D CB 1.542 42.321 40.800 -0.035 0.000 1.161 77 D HN 0.575 nan 8.370 nan 0.000 0.447 78 S N -0.913 114.635 115.700 -0.253 0.000 2.624 78 S HA 0.099 4.688 4.470 0.198 0.000 0.263 78 S C 1.578 175.839 174.600 -0.566 0.000 1.287 78 S CA -0.550 57.490 58.200 -0.266 0.000 0.990 78 S CB 1.184 64.409 63.200 0.042 0.000 0.950 78 S HN 0.370 nan 8.310 nan 0.000 0.561 79 V N -1.093 118.505 119.914 -0.527 0.000 2.490 79 V HA -0.099 4.140 4.120 0.198 0.000 0.250 79 V C 1.848 177.709 176.094 -0.387 0.000 1.061 79 V CA 1.537 63.539 62.300 -0.496 0.000 1.064 79 V CB -1.690 29.817 31.823 -0.527 0.000 0.670 79 V HN 0.809 nan 8.190 nan 0.000 0.461 80 F N 1.232 121.163 119.950 -0.031 0.000 2.146 80 F HA -0.042 4.605 4.527 0.199 0.000 0.298 80 F C 2.883 178.734 175.800 0.085 0.000 1.096 80 F CA 1.715 59.735 58.000 0.033 0.000 1.275 80 F CB -0.985 38.028 39.000 0.021 0.000 1.008 80 F HN 0.052 nan 8.300 nan 0.000 0.480 81 S N -0.913 114.911 115.700 0.206 0.000 2.359 81 S HA -0.209 4.380 4.470 0.198 0.000 0.224 81 S C 1.866 176.636 174.600 0.283 0.000 1.035 81 S CA 1.312 59.653 58.200 0.236 0.000 1.018 81 S CB -0.444 62.833 63.200 0.129 0.000 0.876 81 S HN 0.356 nan 8.310 nan 0.000 0.448 82 H N 1.099 120.236 119.070 0.112 0.000 2.319 82 H HA 0.009 4.685 4.556 0.200 0.000 0.299 82 H C 2.079 177.467 175.328 0.100 0.000 1.092 82 H CA 1.198 57.310 56.048 0.107 0.000 1.302 82 H CB -0.684 29.100 29.762 0.037 0.000 1.373 82 H HN 0.386 nan 8.280 nan 0.000 0.497 83 I N 0.283 120.987 120.570 0.223 0.000 2.252 83 I HA -0.197 4.092 4.170 0.198 0.000 0.245 83 I C 2.257 178.491 176.117 0.195 0.000 1.102 83 I CA 0.894 62.290 61.300 0.159 0.000 1.385 83 I CB -0.082 37.995 38.000 0.129 0.000 1.064 83 I HN 0.042 nan 8.210 nan 0.000 0.414 84 K N -0.000 120.570 120.400 0.283 0.000 2.057 84 K HA -0.220 4.219 4.320 0.198 0.000 0.207 84 K C 1.795 178.649 176.600 0.424 0.000 1.049 84 K CA 1.304 57.821 56.287 0.383 0.000 0.931 84 K CB -0.671 32.117 32.500 0.481 0.000 0.714 84 K HN 0.393 nan 8.250 nan 0.000 0.440 85 W N 2.615 123.879 121.300 -0.060 0.000 2.358 85 W HA -0.117 4.659 4.660 0.193 0.000 0.303 85 W C 1.733 178.135 176.519 -0.196 0.000 1.208 85 W CA 1.301 58.299 57.345 -0.579 0.000 1.274 85 W CB -0.146 28.799 29.460 -0.858 0.000 1.138 85 W HN 0.011 nan 8.180 nan 0.000 0.515 86 K N -0.066 120.278 120.400 -0.092 0.000 2.097 86 K HA -0.182 4.257 4.320 0.198 0.000 0.206 86 K C 1.910 178.482 176.600 -0.046 0.000 1.049 86 K CA 1.824 57.992 56.287 -0.199 0.000 0.933 86 K CB -0.332 32.075 32.500 -0.155 0.000 0.717 86 K HN 0.205 nan 8.250 nan 0.000 0.442 87 E N -0.219 120.029 120.200 0.079 0.000 2.085 87 E HA -0.237 4.232 4.350 0.198 0.000 0.194 87 E C 1.740 178.445 176.600 0.176 0.000 0.994 87 E CA 1.303 57.773 56.400 0.116 0.000 0.801 87 E CB -0.153 29.649 29.700 0.171 0.000 0.743 87 E HN 0.408 nan 8.360 nan 0.000 0.453 88 W N 1.439 122.813 121.300 0.124 0.000 2.355 88 W HA -0.158 4.621 4.660 0.197 0.000 0.309 88 W C 1.898 178.506 176.519 0.149 0.000 1.206 88 W CA 1.396 58.890 57.345 0.247 0.000 1.284 88 W CB -0.189 29.468 29.460 0.329 0.000 1.145 88 W HN -0.070 nan 8.180 nan 0.000 0.502 89 I N 0.520 121.273 120.570 0.306 0.000 2.208 89 I HA -0.335 3.954 4.170 0.198 0.000 0.245 89 I C 2.429 178.490 176.117 -0.093 0.000 1.097 89 I CA 2.118 63.468 61.300 0.085 0.000 1.363 89 I CB -0.772 37.152 38.000 -0.128 0.000 1.051 89 I HN 0.124 nan 8.210 nan 0.000 0.413 90 E N 1.222 121.368 120.200 -0.090 0.000 2.077 90 E HA -0.282 4.188 4.350 0.198 0.000 0.193 90 E C 2.396 178.902 176.600 -0.156 0.000 0.989 90 E CA 1.279 57.615 56.400 -0.105 0.000 0.800 90 E CB -0.044 29.609 29.700 -0.079 0.000 0.746 90 E HN 0.294 nan 8.360 nan 0.000 0.452 91 R N -0.889 119.492 120.500 -0.199 0.000 2.073 91 R HA -0.105 4.354 4.340 0.198 0.000 0.229 91 R C 2.013 177.993 176.300 -0.533 0.000 1.120 91 R CA 1.570 57.470 56.100 -0.333 0.000 0.967 91 R CB -0.075 30.021 30.300 -0.340 0.000 0.862 91 R HN 0.384 nan 8.270 nan 0.000 0.436 92 H N -0.924 117.794 119.070 -0.588 0.000 2.553 92 H HA 0.105 4.780 4.556 0.198 0.000 0.276 92 H C 1.611 176.684 175.328 -0.425 0.000 0.979 92 H CA 0.683 56.328 56.048 -0.672 0.000 1.268 92 H CB 0.781 29.718 29.762 -1.376 0.000 1.450 92 H HN 0.194 nan 8.280 nan 0.000 0.527 93 I N -0.833 119.601 120.570 -0.226 0.000 3.708 93 I HA 0.143 4.432 4.170 0.198 0.000 0.302 93 I C 1.539 177.609 176.117 -0.078 0.000 1.255 93 I CA 0.937 62.186 61.300 -0.086 0.000 1.362 93 I CB -0.149 37.853 38.000 0.002 0.000 1.100 93 I HN 0.282 nan 8.210 nan 0.000 0.434 94 G N 1.992 110.725 108.800 -0.111 0.000 2.136 94 G HA2 -0.198 3.881 3.960 0.198 0.000 0.242 94 G HA3 -0.198 3.881 3.960 0.198 0.000 0.242 94 G C 0.125 174.991 174.900 -0.057 0.000 0.989 94 G CA 0.185 45.233 45.100 -0.087 0.000 0.682 94 G HN 0.180 nan 8.290 nan 0.000 0.522 95 V N 0.690 120.572 119.914 -0.054 0.000 2.409 95 V HA 0.552 4.791 4.120 0.198 0.000 0.291 95 V C 0.701 176.757 176.094 -0.064 0.000 1.020 95 V CA -0.946 61.333 62.300 -0.036 0.000 0.848 95 V CB 1.682 33.500 31.823 -0.009 0.000 0.990 95 V HN 0.449 nan 8.190 nan 0.000 0.430 96 R N 4.999 125.463 120.500 -0.060 0.000 2.265 96 R HA 0.420 4.879 4.340 0.198 0.000 0.314 96 R C -0.731 175.489 176.300 -0.133 0.000 1.053 96 R CA -0.639 55.407 56.100 -0.090 0.000 0.931 96 R CB 0.627 30.887 30.300 -0.066 0.000 1.024 96 R HN 0.556 nan 8.270 nan 0.000 0.457 97 I N 8.544 128.983 120.570 -0.219 0.000 2.322 97 I HA 0.165 4.454 4.170 0.198 0.000 0.292 97 I C -1.437 174.409 176.117 -0.452 0.000 1.060 97 I CA -2.509 58.557 61.300 -0.388 0.000 1.309 97 I CB 1.145 38.846 38.000 -0.497 0.000 1.415 97 I HN 0.618 nan 8.210 nan 0.000 0.492 98 P HA 0.036 nan 4.420 nan 0.000 0.245 98 P C 0.011 177.162 177.300 -0.248 0.000 1.203 98 P CA 0.486 63.377 63.100 -0.349 0.000 0.792 98 P CB 0.175 31.596 31.700 -0.466 0.000 0.997 99 F N 0.242 120.034 119.950 -0.263 0.000 2.497 99 F HA 0.808 5.458 4.527 0.206 0.000 0.331 99 F C -2.669 172.919 175.800 -0.352 0.000 1.060 99 F CA -3.793 54.093 58.000 -0.189 0.000 0.989 99 F CB -0.503 38.408 39.000 -0.148 0.000 1.245 99 F HN -0.336 nan 8.300 nan 0.000 0.486 100 P HA 0.343 nan 4.420 nan 0.000 0.274 100 P C -0.836 176.355 177.300 -0.181 0.000 1.231 100 P CA -0.045 62.657 63.100 -0.662 0.000 0.790 100 P CB 1.652 33.056 31.700 -0.495 0.000 0.951 101 I N 2.045 122.500 120.570 -0.191 0.000 2.436 101 I HA 0.356 4.645 4.170 0.198 0.000 0.289 101 I C 0.582 176.680 176.117 -0.031 0.000 1.010 101 I CA -1.156 60.062 61.300 -0.136 0.000 1.098 101 I CB 1.639 39.397 38.000 -0.404 0.000 1.266 101 I HN 0.149 nan 8.210 nan 0.000 0.434 102 I N 4.991 125.563 120.570 0.003 0.000 2.556 102 I HA 0.227 4.516 4.170 0.198 0.000 0.284 102 I C 0.716 176.977 176.117 0.240 0.000 1.114 102 I CA 0.180 61.522 61.300 0.070 0.000 1.418 102 I CB 0.891 38.906 38.000 0.026 0.000 1.394 102 I HN 0.648 nan 8.210 nan 0.000 0.552 103 A N 4.599 127.518 122.820 0.165 0.000 2.260 103 A HA 0.381 4.820 4.320 0.198 0.000 0.308 103 A C -0.256 177.330 177.584 0.003 0.000 1.254 103 A CA -0.305 51.759 52.037 0.046 0.000 0.874 103 A CB 0.356 19.258 19.000 -0.164 0.000 1.153 103 A HN 0.725 nan 8.150 nan 0.000 0.527 104 D N 3.088 123.491 120.400 0.005 0.000 2.963 104 D HA 0.276 5.035 4.640 0.198 0.000 0.361 104 D C -2.604 173.686 176.300 -0.018 0.000 1.317 104 D CA -1.577 52.423 54.000 -0.001 0.000 0.832 104 D CB 0.706 41.516 40.800 0.016 0.000 1.135 104 D HN 0.276 nan 8.370 nan 0.000 0.476 105 P HA 0.121 nan 4.420 nan 0.000 0.271 105 P C 0.172 177.458 177.300 -0.024 0.000 1.216 105 P CA 0.274 63.356 63.100 -0.030 0.000 0.771 105 P CB 1.526 33.212 31.700 -0.024 0.000 0.864 106 Q N 2.262 122.043 119.800 -0.030 0.000 4.846 106 Q HA -0.139 4.320 4.340 0.198 0.000 0.240 106 Q C 1.127 177.112 176.000 -0.025 0.000 1.012 106 Q CA 1.780 57.568 55.803 -0.026 0.000 0.909 106 Q CB -2.510 26.218 28.738 -0.017 0.000 0.692 106 Q HN 0.912 nan 8.270 nan 0.000 1.055 107 G N -0.237 108.550 108.800 -0.021 0.000 2.147 107 G HA2 -0.348 3.732 3.960 0.198 0.000 0.244 107 G HA3 -0.348 3.732 3.960 0.198 0.000 0.244 107 G C 0.722 175.621 174.900 -0.001 0.000 1.005 107 G CA 1.483 46.576 45.100 -0.011 0.000 0.713 107 G HN 0.384 nan 8.290 nan 0.000 0.515 108 T N -0.055 114.497 114.554 -0.003 0.000 2.674 108 T HA -0.104 4.365 4.350 0.198 0.000 0.265 108 T C 2.601 177.302 174.700 0.001 0.000 1.039 108 T CA 1.829 63.928 62.100 -0.002 0.000 1.150 108 T CB -0.161 68.705 68.868 -0.004 0.000 0.864 108 T HN 0.339 nan 8.240 nan 0.000 0.427 109 V N 1.828 121.747 119.914 0.007 0.000 2.307 109 V HA -0.131 4.108 4.120 0.198 0.000 0.245 109 V C 2.937 179.043 176.094 0.021 0.000 1.045 109 V CA 1.541 63.847 62.300 0.011 0.000 1.024 109 V CB -1.358 30.480 31.823 0.026 0.000 0.651 109 V HN 0.525 nan 8.190 nan 0.000 0.449 110 A N 0.163 123.007 122.820 0.039 0.000 1.892 110 A HA -0.299 4.140 4.320 0.198 0.000 0.218 110 A C 2.395 180.025 177.584 0.077 0.000 1.188 110 A CA 2.331 54.411 52.037 0.073 0.000 0.631 110 A CB -0.579 18.460 19.000 0.064 0.000 0.822 110 A HN 0.508 nan 8.150 nan 0.000 0.447 111 R N -1.470 119.056 120.500 0.043 0.000 2.081 111 R HA -0.119 4.340 4.340 0.198 0.000 0.235 111 R C 2.506 178.821 176.300 0.025 0.000 1.131 111 R CA 1.604 57.725 56.100 0.035 0.000 0.960 111 R CB -0.260 30.048 30.300 0.013 0.000 0.856 111 R HN 0.516 nan 8.270 nan 0.000 0.436 112 R N 0.795 121.295 120.500 -0.000 0.000 2.105 112 R HA -0.075 4.384 4.340 0.198 0.000 0.239 112 R C 1.684 177.957 176.300 -0.046 0.000 1.135 112 R CA 1.300 57.378 56.100 -0.037 0.000 0.967 112 R CB -0.123 30.139 30.300 -0.064 0.000 0.861 112 R HN 0.197 nan 8.270 nan 0.000 0.442 113 L N -1.029 120.189 121.223 -0.007 0.000 2.592 113 L HA 0.279 4.738 4.340 0.198 0.000 0.227 113 L C 0.904 177.952 176.870 0.296 0.000 1.127 113 L CA 0.355 55.225 54.840 0.050 0.000 0.884 113 L CB 0.237 42.270 42.059 -0.044 0.000 1.065 113 L HN 0.552 nan 8.230 nan 0.000 0.457 114 G N 0.820 109.741 108.800 0.202 0.000 2.198 114 G HA2 -0.279 3.800 3.960 0.198 0.000 0.257 114 G HA3 -0.279 3.800 3.960 0.198 0.000 0.257 114 G C 0.542 175.654 174.900 0.353 0.000 1.042 114 G CA 0.163 45.388 45.100 0.208 0.000 0.791 114 G HN 0.355 nan 8.290 nan 0.000 0.502 115 L N -0.847 120.587 121.223 0.352 0.000 2.607 115 L HA 0.362 4.821 4.340 0.198 0.000 0.228 115 L C 1.229 178.296 176.870 0.328 0.000 1.123 115 L CA 0.066 55.141 54.840 0.392 0.000 0.890 115 L CB 0.214 42.467 42.059 0.323 0.000 1.103 115 L HN 0.234 nan 8.230 nan 0.000 0.468 116 L N 0.370 121.766 121.223 0.289 0.000 2.270 116 L HA 0.286 4.745 4.340 0.198 0.000 0.286 116 L C 0.274 177.307 176.870 0.272 0.000 1.059 116 L CA -0.132 54.839 54.840 0.219 0.000 0.839 116 L CB 0.236 42.359 42.059 0.106 0.000 1.221 116 L HN 0.186 nan 8.230 nan 0.000 0.431 117 H N 1.280 120.374 119.070 0.041 0.000 3.047 117 H HA 0.373 5.049 4.556 0.199 0.000 0.253 117 H C 0.641 175.979 175.328 0.016 0.000 1.587 117 H CA -0.560 55.496 56.048 0.013 0.000 1.652 117 H CB 1.493 31.261 29.762 0.011 0.000 1.618 117 H HN 0.586 nan 8.280 nan 0.000 0.956 118 A N -0.035 122.870 122.820 0.142 0.000 2.218 118 A HA -0.023 4.416 4.320 0.198 0.000 0.209 118 A C 1.732 179.360 177.584 0.073 0.000 1.168 118 A CA 0.448 52.528 52.037 0.070 0.000 0.804 118 A CB -0.242 18.778 19.000 0.034 0.000 0.834 118 A HN 0.674 nan 8.150 nan 0.000 0.482 119 E N -0.303 119.954 120.200 0.096 0.000 2.150 119 E HA -0.032 4.437 4.350 0.198 0.000 0.193 119 E C 0.217 176.864 176.600 0.078 0.000 0.985 119 E CA 0.944 57.391 56.400 0.079 0.000 0.814 119 E CB 0.081 29.832 29.700 0.084 0.000 0.752 119 E HN 0.387 nan 8.360 nan 0.000 0.466 120 S N -1.973 113.780 115.700 0.089 0.000 2.566 120 S HA 0.471 5.060 4.470 0.198 0.000 0.273 120 S C -0.169 174.469 174.600 0.064 0.000 1.157 120 S CA -0.237 58.015 58.200 0.086 0.000 0.938 120 S CB 1.679 64.956 63.200 0.128 0.000 1.087 120 S HN 0.080 nan 8.310 nan 0.000 0.474 121 A N 2.785 125.626 122.820 0.034 0.000 2.123 121 A HA 0.132 4.572 4.320 0.198 0.000 0.214 121 A C 1.813 179.379 177.584 -0.030 0.000 1.152 121 A CA 1.643 53.684 52.037 0.008 0.000 0.728 121 A CB -0.640 18.359 19.000 -0.001 0.000 0.814 121 A HN 1.073 nan 8.150 nan 0.000 0.464 122 T N -4.299 110.213 114.554 -0.070 0.000 3.018 122 T HA 0.223 4.692 4.350 0.198 0.000 0.246 122 T C 0.614 175.058 174.700 -0.427 0.000 1.026 122 T CA 0.054 62.004 62.100 -0.251 0.000 1.081 122 T CB -0.115 68.546 68.868 -0.345 0.000 0.970 122 T HN 0.416 nan 8.240 nan 0.000 0.475 123 H N 2.130 121.208 119.070 0.013 0.000 2.622 123 H HA 0.489 5.163 4.556 0.197 0.000 0.363 123 H C -0.005 175.340 175.328 0.028 0.000 1.151 123 H CA -0.412 55.638 56.048 0.004 0.000 1.184 123 H CB 1.831 31.589 29.762 -0.006 0.000 1.643 123 H HN 0.350 nan 8.280 nan 0.000 0.531 124 T N -0.840 113.799 114.554 0.142 0.000 2.898 124 T HA 0.327 4.796 4.350 0.198 0.000 0.301 124 T C 1.105 175.878 174.700 0.122 0.000 1.049 124 T CA -0.798 61.376 62.100 0.123 0.000 1.095 124 T CB 0.579 69.514 68.868 0.111 0.000 0.976 124 T HN 0.404 nan 8.240 nan 0.000 0.539 125 V N 0.687 120.655 119.914 0.090 0.000 3.697 125 V HA 0.409 4.648 4.120 0.198 0.000 0.285 125 V C 0.628 176.803 176.094 0.136 0.000 1.041 125 V CA -1.133 61.204 62.300 0.061 0.000 1.045 125 V CB -0.196 31.554 31.823 -0.123 0.000 1.227 125 V HN 0.894 nan 8.190 nan 0.000 0.448 126 R N 1.207 121.805 120.500 0.165 0.000 2.870 126 R HA 0.455 4.914 4.340 0.198 0.000 0.254 126 R C 0.357 176.761 176.300 0.173 0.000 1.392 126 R CA 0.251 56.480 56.100 0.215 0.000 1.322 126 R CB 0.268 30.707 30.300 0.231 0.000 1.205 126 R HN 0.994 nan 8.270 nan 0.000 0.597 127 G N 0.636 109.520 108.800 0.141 0.000 2.448 127 G HA2 0.461 4.540 3.960 0.198 0.000 0.285 127 G HA3 0.461 4.540 3.960 0.198 0.000 0.285 127 G C -0.631 174.251 174.900 -0.030 0.000 1.176 127 G CA -0.295 44.763 45.100 -0.071 0.000 0.852 127 G HN 0.213 nan 8.290 nan 0.000 0.530 128 V N 0.900 120.634 119.914 -0.301 0.000 2.623 128 V HA 0.469 4.708 4.120 0.198 0.000 0.304 128 V C -1.312 174.576 176.094 -0.344 0.000 1.054 128 V CA -0.666 61.569 62.300 -0.108 0.000 0.882 128 V CB 1.534 33.326 31.823 -0.051 0.000 1.002 128 V HN 0.599 nan 8.190 nan 0.000 0.424 129 F N 4.381 124.323 119.950 -0.013 0.000 2.449 129 F HA 0.635 5.304 4.527 0.237 0.000 0.342 129 F C 0.110 175.854 175.800 -0.093 0.000 1.127 129 F CA -0.670 57.321 58.000 -0.015 0.000 0.975 129 F CB 1.665 40.729 39.000 0.106 0.000 1.146 129 F HN 0.248 nan 8.300 nan 0.000 0.444 130 I N 4.605 125.206 120.570 0.052 0.000 2.312 130 I HA 0.415 4.704 4.170 0.198 0.000 0.290 130 I C -0.829 175.220 176.117 -0.113 0.000 1.008 130 I CA -0.725 60.573 61.300 -0.004 0.000 1.226 130 I CB 1.091 39.143 38.000 0.088 0.000 1.371 130 I HN 0.210 nan 8.210 nan 0.000 0.468 131 V N 5.461 125.141 119.914 -0.390 0.000 2.540 131 V HA 0.254 4.493 4.120 0.198 0.000 0.302 131 V C -0.224 175.469 176.094 -0.669 0.000 1.035 131 V CA -0.794 61.137 62.300 -0.616 0.000 0.873 131 V CB 1.871 32.931 31.823 -1.272 0.000 0.992 131 V HN 0.777 nan 8.190 nan 0.000 0.428 132 D N 4.296 124.183 120.400 -0.854 0.000 2.447 132 D HA 0.387 5.146 4.640 0.198 0.000 0.265 132 D C 1.034 176.771 176.300 -0.938 0.000 1.250 132 D CA -0.068 52.928 54.000 -1.674 0.000 1.046 132 D CB 1.276 41.027 40.800 -1.748 0.000 1.095 132 D HN 0.497 nan 8.370 nan 0.000 0.555 133 A N -0.703 121.556 122.820 -0.935 0.000 2.206 133 A HA 0.006 4.445 4.320 0.198 0.000 0.211 133 A C 1.889 179.394 177.584 -0.132 0.000 1.158 133 A CA 0.348 52.226 52.037 -0.264 0.000 0.761 133 A CB -0.539 18.454 19.000 -0.011 0.000 0.801 133 A HN 0.486 nan 8.150 nan 0.000 0.473 134 R N -1.228 119.155 120.500 -0.196 0.000 2.310 134 R HA 0.212 4.671 4.340 0.198 0.000 0.202 134 R C 1.221 177.490 176.300 -0.052 0.000 0.933 134 R CA 0.591 56.636 56.100 -0.091 0.000 1.054 134 R CB 0.057 30.302 30.300 -0.090 0.000 0.985 134 R HN 0.601 nan 8.270 nan 0.000 0.489 135 G N 0.593 109.349 108.800 -0.074 0.000 2.136 135 G HA2 -0.235 3.844 3.960 0.198 0.000 0.242 135 G HA3 -0.235 3.844 3.960 0.198 0.000 0.242 135 G C -0.035 174.869 174.900 0.007 0.000 0.989 135 G CA -0.019 45.097 45.100 0.027 0.000 0.682 135 G HN 0.133 nan 8.290 nan 0.000 0.522 136 V N 1.449 121.301 119.914 -0.104 0.000 2.481 136 V HA 0.495 4.734 4.120 0.198 0.000 0.286 136 V C 1.159 177.197 176.094 -0.094 0.000 1.042 136 V CA -0.808 61.452 62.300 -0.068 0.000 0.928 136 V CB 1.637 33.407 31.823 -0.087 0.000 0.986 136 V HN 0.317 nan 8.190 nan 0.000 0.462 137 I N 5.990 126.569 120.570 0.016 0.000 2.533 137 I HA 0.178 4.467 4.170 0.198 0.000 0.284 137 I C 1.256 177.380 176.117 0.012 0.000 1.109 137 I CA 0.063 61.395 61.300 0.054 0.000 1.412 137 I CB 0.465 38.575 38.000 0.183 0.000 1.396 137 I HN 0.617 nan 8.210 nan 0.000 0.543 138 R N 3.210 123.707 120.500 -0.005 0.000 2.250 138 R HA 0.304 4.763 4.340 0.198 0.000 0.194 138 R C -0.074 176.253 176.300 0.044 0.000 0.927 138 R CA 0.351 56.459 56.100 0.014 0.000 1.052 138 R CB 0.548 30.863 30.300 0.025 0.000 1.055 138 R HN 0.556 nan 8.270 nan 0.000 0.537 139 T N 0.817 115.396 114.554 0.040 0.000 2.957 139 T HA 0.530 4.999 4.350 0.198 0.000 0.336 139 T C -1.103 173.571 174.700 -0.044 0.000 1.462 139 T CA -0.512 61.599 62.100 0.018 0.000 1.073 139 T CB 2.372 71.261 68.868 0.035 0.000 1.319 139 T HN -0.122 nan 8.240 nan 0.000 0.485 140 M N 3.269 122.809 119.600 -0.100 0.000 2.326 140 M HA 0.582 5.181 4.480 0.198 0.000 0.292 140 M C -1.540 174.584 176.300 -0.293 0.000 1.081 140 M CA -0.701 54.402 55.300 -0.327 0.000 0.919 140 M CB 2.189 34.583 32.600 -0.344 0.000 1.634 140 M HN 0.297 nan 8.290 nan 0.000 0.451 141 L N 2.492 123.448 121.223 -0.445 0.000 2.362 141 L HA 0.609 5.068 4.340 0.198 0.000 0.271 141 L C -1.613 174.997 176.870 -0.434 0.000 1.002 141 L CA -0.832 53.884 54.840 -0.206 0.000 0.818 141 L CB 1.754 43.854 42.059 0.069 0.000 1.298 141 L HN 0.607 nan 8.230 nan 0.000 0.420 142 Y N 1.379 121.715 120.300 0.060 0.000 2.526 142 Y HA 0.443 5.117 4.550 0.206 0.000 0.328 142 Y C -0.687 175.241 175.900 0.047 0.000 0.995 142 Y CA -0.605 57.519 58.100 0.040 0.000 1.304 142 Y CB 0.912 39.366 38.460 -0.010 0.000 1.096 142 Y HN 0.307 nan 8.280 nan 0.000 0.499 143 Y N 4.659 125.001 120.300 0.070 0.000 2.335 143 Y HA 0.464 5.004 4.550 -0.017 0.000 0.323 143 Y C -2.059 173.877 175.900 0.059 0.000 1.224 143 Y CA -2.510 55.627 58.100 0.062 0.000 1.241 143 Y CB 1.004 39.496 38.460 0.053 0.000 1.235 143 Y HN 0.319 nan 8.280 nan 0.000 0.492 144 P HA 0.135 nan 4.420 nan 0.000 0.287 144 P C 0.218 177.601 177.300 0.139 0.000 1.296 144 P CA -0.431 62.742 63.100 0.123 0.000 0.811 144 P CB 1.007 32.756 31.700 0.082 0.000 1.211 145 M N 0.149 119.813 119.600 0.107 0.000 2.149 145 M HA -0.143 4.456 4.480 0.198 0.000 0.261 145 M C 1.567 177.927 176.300 0.100 0.000 1.064 145 M CA 1.945 57.306 55.300 0.102 0.000 1.102 145 M CB -1.640 31.006 32.600 0.077 0.000 1.369 145 M HN 0.478 nan 8.290 nan 0.000 0.408 146 E N 0.376 120.631 120.200 0.091 0.000 2.489 146 E HA 0.100 4.569 4.350 0.198 0.000 0.193 146 E C -0.012 176.644 176.600 0.094 0.000 1.057 146 E CA 0.120 56.567 56.400 0.079 0.000 0.866 146 E CB -0.006 29.730 29.700 0.061 0.000 0.916 146 E HN 0.345 nan 8.360 nan 0.000 0.500 147 L N 0.970 122.271 121.223 0.129 0.000 2.446 147 L HA 0.565 5.024 4.340 0.198 0.000 0.268 147 L C -0.156 176.825 176.870 0.185 0.000 0.975 147 L CA -0.453 54.482 54.840 0.158 0.000 0.848 147 L CB 1.864 44.035 42.059 0.186 0.000 1.225 147 L HN 0.022 nan 8.230 nan 0.000 0.410 148 G N 3.771 112.640 108.800 0.115 0.000 2.544 148 G HA2 0.315 4.394 3.960 0.198 0.000 0.242 148 G HA3 0.315 4.394 3.960 0.198 0.000 0.242 148 G C -0.089 174.769 174.900 -0.069 0.000 1.247 148 G CA -0.515 44.611 45.100 0.043 0.000 0.840 148 G HN 0.721 nan 8.290 nan 0.000 0.578 149 R N -0.585 119.740 120.500 -0.291 0.000 2.707 149 R HA 0.269 4.728 4.340 0.198 0.000 0.270 149 R C -0.340 175.747 176.300 -0.354 0.000 1.083 149 R CA -0.654 55.058 56.100 -0.646 0.000 1.182 149 R CB 0.632 30.508 30.300 -0.707 0.000 1.084 149 R HN 0.331 nan 8.270 nan 0.000 0.528 150 L N 2.586 123.622 121.223 -0.313 0.000 2.287 150 L HA 0.146 4.605 4.340 0.198 0.000 0.280 150 L C 0.439 177.143 176.870 -0.276 0.000 1.055 150 L CA 0.109 54.830 54.840 -0.199 0.000 0.863 150 L CB 1.467 43.482 42.059 -0.073 0.000 1.245 150 L HN 0.522 nan 8.230 nan 0.000 0.432 151 V N 3.200 122.888 119.914 -0.377 0.000 2.515 151 V HA -0.154 4.085 4.120 0.198 0.000 0.250 151 V C 1.589 177.463 176.094 -0.367 0.000 1.058 151 V CA 1.571 63.555 62.300 -0.526 0.000 1.064 151 V CB -0.625 30.691 31.823 -0.845 0.000 0.675 151 V HN 0.740 nan 8.190 nan 0.000 0.461 152 D N 0.079 120.308 120.400 -0.284 0.000 2.218 152 D HA -0.182 4.577 4.640 0.198 0.000 0.204 152 D C 2.155 178.335 176.300 -0.200 0.000 0.976 152 D CA 1.289 55.132 54.000 -0.262 0.000 0.853 152 D CB 0.051 40.769 40.800 -0.136 0.000 0.939 152 D HN 0.520 nan 8.370 nan 0.000 0.481 153 E N 1.087 121.207 120.200 -0.133 0.000 2.150 153 E HA -0.094 4.375 4.350 0.198 0.000 0.193 153 E C 2.094 178.652 176.600 -0.070 0.000 0.985 153 E CA 0.549 56.912 56.400 -0.062 0.000 0.814 153 E CB -0.305 29.385 29.700 -0.015 0.000 0.752 153 E HN 0.295 nan 8.360 nan 0.000 0.466 154 I N 0.108 120.613 120.570 -0.108 0.000 2.226 154 I HA -0.254 4.035 4.170 0.198 0.000 0.245 154 I C 2.301 178.378 176.117 -0.066 0.000 1.100 154 I CA 0.818 62.099 61.300 -0.031 0.000 1.374 154 I CB -0.275 37.741 38.000 0.027 0.000 1.057 154 I HN 0.151 nan 8.210 nan 0.000 0.413 155 L N 0.290 121.316 121.223 -0.329 0.000 2.046 155 L HA -0.225 4.234 4.340 0.198 0.000 0.208 155 L C 2.842 179.477 176.870 -0.392 0.000 1.077 155 L CA 1.383 55.788 54.840 -0.725 0.000 0.747 155 L CB -0.518 40.625 42.059 -1.526 0.000 0.896 155 L HN 0.213 nan 8.230 nan 0.000 0.432 156 R N 0.509 120.913 120.500 -0.159 0.000 2.073 156 R HA -0.184 4.275 4.340 0.198 0.000 0.234 156 R C 2.321 178.685 176.300 0.107 0.000 1.134 156 R CA 1.618 57.813 56.100 0.158 0.000 0.952 156 R CB -0.304 30.098 30.300 0.170 0.000 0.850 156 R HN 0.279 nan 8.270 nan 0.000 0.433 157 I N 0.730 121.325 120.570 0.041 0.000 2.118 157 I HA -0.319 3.970 4.170 0.198 0.000 0.241 157 I C 2.432 178.558 176.117 0.014 0.000 1.070 157 I CA 1.735 63.061 61.300 0.043 0.000 1.327 157 I CB -0.354 37.674 38.000 0.047 0.000 1.034 157 I HN 0.157 nan 8.210 nan 0.000 0.405 158 V N -0.911 118.992 119.914 -0.019 0.000 2.358 158 V HA -0.221 4.018 4.120 0.198 0.000 0.246 158 V C 2.518 178.463 176.094 -0.248 0.000 1.047 158 V CA 1.881 64.108 62.300 -0.123 0.000 1.035 158 V CB -0.927 30.847 31.823 -0.081 0.000 0.658 158 V HN 0.276 nan 8.190 nan 0.000 0.452 159 K N 2.032 122.367 120.400 -0.108 0.000 2.032 159 K HA -0.055 4.384 4.320 0.198 0.000 0.209 159 K C 2.111 178.660 176.600 -0.085 0.000 1.048 159 K CA 2.228 58.491 56.287 -0.041 0.000 0.927 159 K CB -1.083 31.551 32.500 0.224 0.000 0.712 159 K HN 0.557 nan 8.250 nan 0.000 0.441 160 A N 0.246 123.038 122.820 -0.047 0.000 1.929 160 A HA -0.011 4.428 4.320 0.198 0.000 0.216 160 A C 2.228 179.690 177.584 -0.202 0.000 1.176 160 A CA 1.298 53.212 52.037 -0.206 0.000 0.628 160 A CB -0.536 18.390 19.000 -0.124 0.000 0.816 160 A HN 0.311 nan 8.150 nan 0.000 0.444 161 L N -0.807 120.351 121.223 -0.109 0.000 2.056 161 L HA -0.171 4.288 4.340 0.198 0.000 0.207 161 L C 2.574 179.425 176.870 -0.032 0.000 1.078 161 L CA 1.599 56.433 54.840 -0.010 0.000 0.749 161 L CB -0.403 41.757 42.059 0.167 0.000 0.901 161 L HN 0.319 nan 8.230 nan 0.000 0.433 162 K N 0.038 120.278 120.400 -0.267 0.000 2.057 162 K HA -0.159 4.280 4.320 0.198 0.000 0.207 162 K C 2.126 178.654 176.600 -0.120 0.000 1.049 162 K CA 1.204 57.333 56.287 -0.264 0.000 0.931 162 K CB -0.147 32.051 32.500 -0.503 0.000 0.714 162 K HN 0.216 nan 8.250 nan 0.000 0.440 163 L N -0.175 120.952 121.223 -0.160 0.000 2.017 163 L HA -0.149 4.310 4.340 0.198 0.000 0.208 163 L C 2.523 179.310 176.870 -0.137 0.000 1.073 163 L CA 1.508 56.258 54.840 -0.151 0.000 0.745 163 L CB -0.828 41.082 42.059 -0.248 0.000 0.894 163 L HN 0.384 nan 8.230 nan 0.000 0.432 164 G N -0.490 108.211 108.800 -0.166 0.000 2.440 164 G HA2 -0.286 3.793 3.960 0.198 0.000 0.218 164 G HA3 -0.286 3.793 3.960 0.198 0.000 0.218 164 G C 1.101 175.978 174.900 -0.038 0.000 1.154 164 G CA 0.977 46.004 45.100 -0.121 0.000 0.767 164 G HN 0.305 nan 8.290 nan 0.000 0.552 165 D N 0.758 121.167 120.400 0.014 0.000 2.092 165 D HA -0.143 4.616 4.640 0.198 0.000 0.193 165 D C 3.030 179.357 176.300 0.044 0.000 0.994 165 D CA 1.803 55.842 54.000 0.064 0.000 0.828 165 D CB -0.498 40.399 40.800 0.163 0.000 0.963 165 D HN 0.454 nan 8.370 nan 0.000 0.450 166 S N 0.076 115.793 115.700 0.029 0.000 2.368 166 S HA -0.076 4.513 4.470 0.198 0.000 0.224 166 S C 2.031 176.639 174.600 0.014 0.000 1.029 166 S CA 0.661 58.876 58.200 0.025 0.000 0.988 166 S CB -0.558 62.650 63.200 0.013 0.000 0.838 166 S HN 0.255 nan 8.310 nan 0.000 0.462 167 L N 0.344 121.565 121.223 -0.004 0.000 2.592 167 L HA 0.321 4.780 4.340 0.198 0.000 0.227 167 L C 0.224 177.096 176.870 0.003 0.000 1.127 167 L CA -0.107 54.732 54.840 -0.001 0.000 0.884 167 L CB -0.549 41.500 42.059 -0.016 0.000 1.065 167 L HN 0.209 nan 8.230 nan 0.000 0.457 168 K N 1.361 121.761 120.400 0.001 0.000 3.257 168 K HA -0.150 4.289 4.320 0.198 0.000 0.270 168 K C -0.523 176.068 176.600 -0.015 0.000 0.984 168 K CA 0.451 56.740 56.287 0.003 0.000 0.739 168 K CB -0.876 31.636 32.500 0.019 0.000 1.351 168 K HN 0.206 nan 8.250 nan 0.000 0.463 169 R N -0.436 120.039 120.500 -0.041 0.000 2.725 169 R HA 0.642 5.101 4.340 0.198 0.000 0.277 169 R C -0.409 175.836 176.300 -0.091 0.000 0.987 169 R CA -0.479 55.583 56.100 -0.065 0.000 0.901 169 R CB 1.879 32.133 30.300 -0.076 0.000 1.207 169 R HN 0.233 nan 8.270 nan 0.000 0.463 170 A N 1.366 124.129 122.820 -0.095 0.000 2.271 170 A HA 0.644 5.083 4.320 0.198 0.000 0.288 170 A C -0.445 177.044 177.584 -0.158 0.000 1.094 170 A CA -0.476 51.495 52.037 -0.111 0.000 0.828 170 A CB 0.918 19.861 19.000 -0.095 0.000 1.091 170 A HN 0.318 nan 8.150 nan 0.000 0.493 171 V N 3.034 122.847 119.914 -0.169 0.000 2.444 171 V HA 0.423 4.662 4.120 0.198 0.000 0.294 171 V C -2.032 174.004 176.094 -0.097 0.000 1.022 171 V CA -1.143 61.018 62.300 -0.232 0.000 0.850 171 V CB 1.393 33.023 31.823 -0.322 0.000 0.992 171 V HN 0.938 nan 8.190 nan 0.000 0.426 172 P HA 0.336 nan 4.420 nan 0.000 0.274 172 P C -0.233 177.112 177.300 0.074 0.000 1.246 172 P CA -0.261 62.848 63.100 0.014 0.000 0.795 172 P CB 0.867 32.591 31.700 0.040 0.000 1.006 173 A N 1.563 124.410 122.820 0.044 0.000 2.587 173 A HA -0.013 4.426 4.320 0.198 0.000 0.235 173 A C 0.832 178.466 177.584 0.083 0.000 1.044 173 A CA 0.803 52.873 52.037 0.055 0.000 0.754 173 A CB -0.934 18.085 19.000 0.032 0.000 0.968 173 A HN 0.754 nan 8.150 nan 0.000 0.509 174 D N -0.982 119.470 120.400 0.087 0.000 3.079 174 D HA -0.188 4.571 4.640 0.198 0.000 0.214 174 D C -0.158 176.193 176.300 0.084 0.000 1.145 174 D CA 1.599 55.638 54.000 0.065 0.000 0.958 174 D CB -1.862 38.950 40.800 0.019 0.000 1.117 174 D HN 0.817 nan 8.370 nan 0.000 0.416 175 W N 2.943 124.226 121.300 -0.028 0.000 2.231 175 W HA 0.170 4.941 4.660 0.186 0.000 0.341 175 W C -1.452 175.052 176.519 -0.026 0.000 1.298 175 W CA -0.712 56.614 57.345 -0.031 0.000 1.266 175 W CB 0.553 29.997 29.460 -0.027 0.000 1.172 175 W HN -0.126 nan 8.180 nan 0.000 0.568 176 P HA 0.019 nan 4.420 nan 0.000 0.257 176 P C -0.420 176.488 177.300 -0.653 0.000 1.325 176 P CA 0.681 62.805 63.100 -1.627 0.000 0.850 176 P CB 0.305 31.038 31.700 -1.613 0.000 1.324 177 N N 0.553 119.046 118.700 -0.345 0.000 2.535 177 N HA 0.046 4.905 4.740 0.198 0.000 0.294 177 N C 0.039 175.485 175.510 -0.107 0.000 1.408 177 N CA -0.174 52.759 53.050 -0.195 0.000 0.927 177 N CB -0.214 38.178 38.487 -0.157 0.000 1.276 177 N HN 0.214 nan 8.380 nan 0.000 0.505 178 N N 1.094 119.747 118.700 -0.079 0.000 2.492 178 N HA -0.022 4.837 4.740 0.198 0.000 0.262 178 N C 0.511 175.981 175.510 -0.067 0.000 1.202 178 N CA 0.388 53.417 53.050 -0.036 0.000 0.926 178 N CB 1.163 39.654 38.487 0.005 0.000 1.078 178 N HN 0.160 nan 8.380 nan 0.000 0.454 179 E N 2.651 122.820 120.200 -0.052 0.000 2.285 179 E HA -0.031 4.438 4.350 0.198 0.000 0.194 179 E C 1.317 177.868 176.600 -0.082 0.000 0.997 179 E CA 0.830 57.195 56.400 -0.058 0.000 0.845 179 E CB 0.283 29.961 29.700 -0.038 0.000 0.782 179 E HN 0.664 nan 8.360 nan 0.000 0.491 180 I N 0.332 120.839 120.570 -0.105 0.000 2.429 180 I HA -0.033 4.256 4.170 0.198 0.000 0.247 180 I C 2.103 178.036 176.117 -0.306 0.000 1.099 180 I CA 0.821 62.020 61.300 -0.169 0.000 1.422 180 I CB 0.108 38.021 38.000 -0.145 0.000 1.112 180 I HN 0.107 nan 8.210 nan 0.000 0.430 181 I N -2.443 117.894 120.570 -0.389 0.000 4.225 181 I HA 0.545 4.834 4.170 0.198 0.000 0.327 181 I C 1.127 177.031 176.117 -0.354 0.000 1.422 181 I CA 0.091 60.949 61.300 -0.737 0.000 1.150 181 I CB 0.383 37.559 38.000 -1.374 0.000 1.192 181 I HN 0.258 nan 8.210 nan 0.000 0.440 182 G N 3.899 112.595 108.800 -0.173 0.000 2.574 182 G HA2 -0.404 3.675 3.960 0.198 0.000 0.301 182 G HA3 -0.404 3.675 3.960 0.198 0.000 0.301 182 G C 0.683 175.538 174.900 -0.076 0.000 1.166 182 G CA 0.815 45.855 45.100 -0.100 0.000 0.971 182 G HN 0.778 nan 8.290 nan 0.000 0.542 183 E N 1.865 122.046 120.200 -0.032 0.000 2.465 183 E HA 0.404 4.873 4.350 0.198 0.000 0.191 183 E C 1.254 178.102 176.600 0.413 0.000 1.053 183 E CA 0.375 56.782 56.400 0.011 0.000 0.869 183 E CB -0.141 29.519 29.700 -0.066 0.000 0.977 183 E HN 0.951 nan 8.360 nan 0.000 0.483 184 G N 1.476 110.466 108.800 0.317 0.000 2.559 184 G HA2 0.305 4.384 3.960 0.198 0.000 0.235 184 G HA3 0.305 4.384 3.960 0.198 0.000 0.235 184 G C -0.396 174.722 174.900 0.362 0.000 1.266 184 G CA -0.296 45.064 45.100 0.434 0.000 0.847 184 G HN 0.157 nan 8.290 nan 0.000 0.583 185 L N 0.574 121.983 121.223 0.310 0.000 2.333 185 L HA 0.513 4.972 4.340 0.198 0.000 0.269 185 L C -0.049 176.905 176.870 0.141 0.000 1.010 185 L CA -0.922 53.981 54.840 0.105 0.000 0.818 185 L CB 2.171 44.216 42.059 -0.024 0.000 1.306 185 L HN 0.331 nan 8.230 nan 0.000 0.430 186 I N 1.501 122.083 120.570 0.019 0.000 2.353 186 I HA 0.227 4.516 4.170 0.198 0.000 0.293 186 I C -0.235 175.843 176.117 -0.064 0.000 0.992 186 I CA -0.752 60.546 61.300 -0.003 0.000 1.268 186 I CB 1.931 39.856 38.000 -0.125 0.000 1.387 186 I HN 0.186 nan 8.210 nan 0.000 0.478 187 V N 8.177 128.021 119.914 -0.117 0.000 2.508 187 V HA 0.140 4.379 4.120 0.198 0.000 0.281 187 V C -2.053 173.976 176.094 -0.108 0.000 1.041 187 V CA -1.476 60.706 62.300 -0.196 0.000 1.016 187 V CB 0.243 31.768 31.823 -0.496 0.000 0.984 187 V HN 0.595 nan 8.190 nan 0.000 0.478 188 P HA 0.129 nan 4.420 nan 0.000 0.265 188 P C -2.333 174.981 177.300 0.025 0.000 1.193 188 P CA -0.646 62.443 63.100 -0.019 0.000 0.765 188 P CB -0.155 31.543 31.700 -0.003 0.000 0.823 189 P HA 0.219 nan 4.420 nan 0.000 0.272 189 P C -2.550 174.880 177.300 0.216 0.000 1.223 189 P CA -1.575 61.621 63.100 0.160 0.000 0.784 189 P CB -0.670 31.139 31.700 0.182 0.000 0.923 190 P HA 0.065 nan 4.420 nan 0.000 0.268 190 P C 0.741 178.205 177.300 0.274 0.000 1.205 190 P CA 0.317 63.584 63.100 0.278 0.000 0.771 190 P CB 0.043 31.935 31.700 0.320 0.000 0.858 191 T N -2.837 111.805 114.554 0.146 0.000 3.040 191 T HA 0.199 4.668 4.350 0.198 0.000 0.266 191 T C 0.448 175.176 174.700 0.046 0.000 1.005 191 T CA -0.051 62.115 62.100 0.110 0.000 0.906 191 T CB -0.448 68.468 68.868 0.080 0.000 1.082 191 T HN 0.514 nan 8.240 nan 0.000 0.531 192 T N -1.894 112.664 114.554 0.008 0.000 2.916 192 T HA 0.507 4.976 4.350 0.198 0.000 0.292 192 T C 0.696 175.320 174.700 -0.127 0.000 1.055 192 T CA -0.730 61.344 62.100 -0.043 0.000 1.009 192 T CB 2.610 71.463 68.868 -0.025 0.000 1.118 192 T HN 0.020 nan 8.240 nan 0.000 0.497 193 E N 0.228 120.338 120.200 -0.149 0.000 2.077 193 E HA -0.184 4.285 4.350 0.198 0.000 0.193 193 E C 0.961 177.457 176.600 -0.173 0.000 0.989 193 E CA 1.433 57.700 56.400 -0.221 0.000 0.800 193 E CB -0.041 29.561 29.700 -0.163 0.000 0.746 193 E HN 0.678 nan 8.360 nan 0.000 0.452 194 D N 0.205 120.546 120.400 -0.099 0.000 2.144 194 D HA -0.175 4.584 4.640 0.198 0.000 0.200 194 D C 1.826 178.098 176.300 -0.047 0.000 0.978 194 D CA 0.804 54.766 54.000 -0.064 0.000 0.833 194 D CB -0.225 40.553 40.800 -0.037 0.000 0.961 194 D HN 0.285 nan 8.370 nan 0.000 0.470 195 Q N 0.164 119.941 119.800 -0.038 0.000 2.079 195 Q HA -0.112 4.347 4.340 0.198 0.000 0.200 195 Q C 2.016 178.024 176.000 0.014 0.000 0.974 195 Q CA 1.403 57.209 55.803 0.006 0.000 0.840 195 Q CB -0.006 28.751 28.738 0.032 0.000 0.898 195 Q HN 0.196 nan 8.270 nan 0.000 0.430 196 A N 1.058 123.832 122.820 -0.076 0.000 1.902 196 A HA -0.227 4.212 4.320 0.198 0.000 0.217 196 A C 2.080 179.630 177.584 -0.057 0.000 1.181 196 A CA 1.648 53.618 52.037 -0.112 0.000 0.623 196 A CB -0.604 17.980 19.000 -0.693 0.000 0.818 196 A HN 0.401 nan 8.150 nan 0.000 0.443 197 R N -0.538 119.901 120.500 -0.102 0.000 2.075 197 R HA -0.034 4.425 4.340 0.198 0.000 0.232 197 R C 2.295 178.598 176.300 0.005 0.000 1.126 197 R CA 1.384 57.455 56.100 -0.050 0.000 0.963 197 R CB -0.397 29.864 30.300 -0.065 0.000 0.858 197 R HN 0.432 nan 8.270 nan 0.000 0.435 198 A N 0.909 123.735 122.820 0.010 0.000 1.902 198 A HA -0.195 4.244 4.320 0.198 0.000 0.217 198 A C 2.172 179.790 177.584 0.057 0.000 1.181 198 A CA 1.544 53.597 52.037 0.027 0.000 0.623 198 A CB -0.573 18.441 19.000 0.024 0.000 0.818 198 A HN 0.403 nan 8.150 nan 0.000 0.443 199 R N -1.203 119.356 120.500 0.098 0.000 2.091 199 R HA -0.143 4.316 4.340 0.198 0.000 0.238 199 R C 2.074 178.459 176.300 0.141 0.000 1.136 199 R CA 1.976 58.170 56.100 0.157 0.000 0.959 199 R CB -0.273 30.168 30.300 0.235 0.000 0.856 199 R HN 0.404 nan 8.270 nan 0.000 0.437 200 M N 0.457 120.137 119.600 0.133 0.000 2.132 200 M HA -0.121 4.478 4.480 0.198 0.000 0.263 200 M C 1.847 178.182 176.300 0.058 0.000 1.065 200 M CA 1.637 57.003 55.300 0.110 0.000 1.122 200 M CB -0.815 31.860 32.600 0.125 0.000 1.365 200 M HN 0.226 nan 8.290 nan 0.000 0.411 201 E N 0.400 120.625 120.200 0.041 0.000 2.153 201 E HA -0.142 4.327 4.350 0.198 0.000 0.194 201 E C 2.073 178.674 176.600 0.002 0.000 0.988 201 E CA 1.585 57.995 56.400 0.017 0.000 0.811 201 E CB -0.044 29.662 29.700 0.011 0.000 0.746 201 E HN 0.588 nan 8.360 nan 0.000 0.466 202 S N -0.219 115.481 115.700 -0.001 0.000 2.368 202 S HA -0.090 4.499 4.470 0.198 0.000 0.225 202 S C 1.906 176.470 174.600 -0.060 0.000 1.030 202 S CA 0.842 59.019 58.200 -0.037 0.000 0.999 202 S CB -0.568 62.597 63.200 -0.058 0.000 0.844 202 S HN 0.380 nan 8.310 nan 0.000 0.459 203 G N 1.252 110.027 108.800 -0.043 0.000 2.203 203 G HA2 -0.385 3.694 3.960 0.198 0.000 0.263 203 G HA3 -0.385 3.694 3.960 0.198 0.000 0.263 203 G C 0.529 175.351 174.900 -0.130 0.000 1.012 203 G CA 0.725 45.790 45.100 -0.058 0.000 0.749 203 G HN 0.668 nan 8.290 nan 0.000 0.512 204 Q N -1.462 118.202 119.800 -0.227 0.000 2.167 204 Q HA 0.041 4.500 4.340 0.198 0.000 0.202 204 Q C 0.365 176.036 176.000 -0.549 0.000 0.970 204 Q CA 0.924 56.439 55.803 -0.479 0.000 0.855 204 Q CB 0.065 28.337 28.738 -0.778 0.000 0.911 204 Q HN 0.714 nan 8.270 nan 0.000 0.438 205 Y N -0.354 119.898 120.300 -0.081 0.000 2.524 205 Y HA 0.420 5.090 4.550 0.201 0.000 0.344 205 Y C -0.292 175.478 175.900 -0.216 0.000 1.012 205 Y CA -1.404 56.606 58.100 -0.150 0.000 1.068 205 Y CB 1.154 39.557 38.460 -0.096 0.000 1.249 205 Y HN -0.168 nan 8.280 nan 0.000 0.468 206 R N 1.316 121.672 120.500 -0.241 0.000 2.583 206 R HA 0.266 4.725 4.340 0.198 0.000 0.274 206 R C -0.391 175.778 176.300 -0.220 0.000 0.998 206 R CA 0.358 56.217 56.100 -0.401 0.000 1.081 206 R CB 0.399 30.104 30.300 -0.991 0.000 0.940 206 R HN 0.582 nan 8.270 nan 0.000 0.413 207 S N 2.037 117.715 115.700 -0.038 0.000 2.533 207 S HA 0.340 4.929 4.470 0.198 0.000 0.271 207 S C 0.154 174.716 174.600 -0.064 0.000 1.143 207 S CA -0.812 57.405 58.200 0.027 0.000 0.891 207 S CB 1.154 64.371 63.200 0.029 0.000 1.105 207 S HN 0.581 nan 8.310 nan 0.000 0.468 208 L N 1.830 122.916 121.223 -0.228 0.000 2.470 208 L HA 0.481 4.940 4.340 0.198 0.000 0.219 208 L C 0.257 176.911 176.870 -0.360 0.000 1.071 208 L CA 0.304 54.921 54.840 -0.372 0.000 0.850 208 L CB 0.253 41.884 42.059 -0.712 0.000 1.040 208 L HN 0.595 nan 8.230 nan 0.000 0.475 209 D N -2.252 117.876 120.400 -0.454 0.000 2.713 209 D HA 0.029 4.788 4.640 0.198 0.000 0.306 209 D C 0.067 176.140 176.300 -0.378 0.000 1.299 209 D CA -0.542 53.183 54.000 -0.458 0.000 0.823 209 D CB 0.470 40.771 40.800 -0.832 0.000 1.353 209 D HN 0.031 nan 8.370 nan 0.000 0.447 210 W N 1.091 122.336 121.300 -0.091 0.000 2.364 210 W HA -0.065 4.715 4.660 0.200 0.000 0.281 210 W C 1.225 177.802 176.519 0.097 0.000 1.219 210 W CA 0.720 58.092 57.345 0.046 0.000 1.220 210 W CB -0.905 28.633 29.460 0.130 0.000 1.127 210 W HN 0.520 nan 8.180 nan 0.000 0.556 211 W N -1.400 119.564 121.300 -0.560 0.000 3.290 211 W HA 0.310 5.088 4.660 0.195 0.000 0.287 211 W C -0.324 176.107 176.519 -0.147 0.000 1.288 211 W CA -0.694 56.363 57.345 -0.480 0.000 1.725 211 W CB -1.543 27.293 29.460 -1.040 0.000 1.103 211 W HN -0.145 nan 8.180 nan 0.000 0.670 212 F N 2.327 121.882 119.950 -0.658 0.000 2.564 212 F HA 0.450 5.098 4.527 0.200 0.000 0.361 212 F C -0.812 174.875 175.800 -0.189 0.000 1.161 212 F CA -0.396 57.312 58.000 -0.487 0.000 1.198 212 F CB 0.201 38.638 39.000 -0.937 0.000 1.424 212 F HN -0.322 nan 8.300 nan 0.000 0.517 213 C N 4.223 123.665 119.300 0.237 0.000 2.493 213 C HA 0.653 5.232 4.460 0.198 0.000 0.326 213 C C -0.899 174.232 174.990 0.234 0.000 1.200 213 C CA -0.600 58.534 59.018 0.194 0.000 1.739 213 C CB 1.219 28.932 27.740 -0.046 0.000 2.300 213 C HN 0.873 nan 8.230 nan 0.000 0.500 214 W N 2.047 123.348 121.300 0.001 0.000 3.074 214 W HA 0.677 5.458 4.660 0.202 0.000 0.332 214 W C -1.641 174.922 176.519 0.074 0.000 1.253 214 W CA -0.812 56.538 57.345 0.007 0.000 1.180 214 W CB 0.806 30.337 29.460 0.119 0.000 1.445 214 W HN 0.727 nan 8.180 nan 0.000 0.573 215 D N -0.448 120.072 120.400 0.200 0.000 2.895 215 D HA 0.499 5.258 4.640 0.198 0.000 0.320 215 D C -0.621 175.825 176.300 0.243 0.000 1.249 215 D CA -0.462 53.573 54.000 0.058 0.000 0.997 215 D CB 1.159 42.025 40.800 0.110 0.000 1.430 215 D HN 0.275 nan 8.370 nan 0.000 0.558 216 T N -2.470 112.178 114.554 0.157 0.000 3.466 216 T HA 0.436 4.905 4.350 0.198 0.000 0.297 216 T C -1.991 172.794 174.700 0.141 0.000 1.640 216 T CA -0.891 61.332 62.100 0.205 0.000 1.631 216 T CB 0.766 69.752 68.868 0.196 0.000 0.928 216 T HN 0.292 nan 8.240 nan 0.000 0.688 217 P HA 0.332 nan 4.420 nan 0.000 0.245 217 P C 0.600 177.953 177.300 0.089 0.000 1.203 217 P CA -0.124 63.031 63.100 0.092 0.000 0.792 217 P CB 0.050 31.796 31.700 0.076 0.000 0.997 218 A N 1.354 124.251 122.820 0.128 0.000 2.477 218 A HA 0.375 4.814 4.320 0.198 0.000 0.246 218 A C 0.868 178.520 177.584 0.114 0.000 1.078 218 A CA -0.079 52.043 52.037 0.141 0.000 0.770 218 A CB -0.188 18.983 19.000 0.285 0.000 1.011 218 A HN 0.349 nan 8.150 nan 0.000 0.494 219 S N 2.192 117.939 115.700 0.079 0.000 2.579 219 S HA 0.106 4.695 4.470 0.198 0.000 0.275 219 S C 1.290 175.915 174.600 0.042 0.000 1.345 219 S CA 0.279 58.509 58.200 0.050 0.000 1.031 219 S CB 0.603 63.820 63.200 0.030 0.000 0.892 219 S HN 0.880 nan 8.310 nan 0.000 0.529 220 R N 0.986 121.498 120.500 0.019 0.000 2.103 220 R HA -0.195 4.264 4.340 0.198 0.000 0.242 220 R C 0.998 177.284 176.300 -0.024 0.000 1.142 220 R CA 2.297 58.394 56.100 -0.005 0.000 0.960 220 R CB -0.721 29.572 30.300 -0.011 0.000 0.858 220 R HN 0.787 nan 8.270 nan 0.000 0.439 221 D N 0.448 120.837 120.400 -0.018 0.000 2.117 221 D HA -0.141 4.618 4.640 0.198 0.000 0.197 221 D C 1.488 177.762 176.300 -0.044 0.000 0.987 221 D CA 1.302 55.281 54.000 -0.035 0.000 0.829 221 D CB -0.366 40.419 40.800 -0.024 0.000 0.961 221 D HN 0.296 nan 8.370 nan 0.000 0.460 222 D N -0.211 120.186 120.400 -0.005 0.000 2.117 222 D HA -0.076 4.683 4.640 0.198 0.000 0.198 222 D C 2.305 178.622 176.300 0.028 0.000 0.982 222 D CA 0.344 54.360 54.000 0.027 0.000 0.828 222 D CB -0.203 40.648 40.800 0.085 0.000 0.967 222 D HN 0.040 nan 8.370 nan 0.000 0.464 223 V N 1.404 121.330 119.914 0.020 0.000 2.332 223 V HA -0.186 4.053 4.120 0.198 0.000 0.248 223 V C 2.416 178.370 176.094 -0.234 0.000 1.055 223 V CA 1.487 63.712 62.300 -0.126 0.000 1.038 223 V CB -0.293 31.470 31.823 -0.102 0.000 0.651 223 V HN 0.137 nan 8.190 nan 0.000 0.450 224 E N -0.256 119.842 120.200 -0.171 0.000 2.150 224 E HA -0.207 4.262 4.350 0.198 0.000 0.193 224 E C 2.226 178.668 176.600 -0.265 0.000 0.985 224 E CA 1.135 57.420 56.400 -0.192 0.000 0.814 224 E CB -0.043 29.578 29.700 -0.131 0.000 0.752 224 E HN 0.759 nan 8.360 nan 0.000 0.466 225 E N 0.354 120.385 120.200 -0.282 0.000 2.051 225 E HA -0.169 4.300 4.350 0.198 0.000 0.192 225 E C 1.949 178.022 176.600 -0.878 0.000 0.991 225 E CA 1.140 57.274 56.400 -0.444 0.000 0.799 225 E CB -0.015 29.504 29.700 -0.301 0.000 0.748 225 E HN 0.163 nan 8.360 nan 0.000 0.449 226 A N 1.239 123.665 122.820 -0.657 0.000 1.898 226 A HA -0.145 4.294 4.320 0.198 0.000 0.216 226 A C 2.178 179.466 177.584 -0.493 0.000 1.181 226 A CA 1.283 52.937 52.037 -0.638 0.000 0.620 226 A CB -0.447 18.403 19.000 -0.250 0.000 0.819 226 A HN 0.172 nan 8.150 nan 0.000 0.442 227 R N -0.866 119.383 120.500 -0.419 0.000 2.091 227 R HA -0.110 4.349 4.340 0.198 0.000 0.238 227 R C 2.458 178.618 176.300 -0.233 0.000 1.136 227 R CA 1.470 57.391 56.100 -0.298 0.000 0.959 227 R CB -0.323 29.818 30.300 -0.264 0.000 0.856 227 R HN 0.476 nan 8.270 nan 0.000 0.437 228 R N -0.105 120.226 120.500 -0.283 0.000 2.091 228 R HA -0.158 4.301 4.340 0.198 0.000 0.238 228 R C 2.147 178.399 176.300 -0.081 0.000 1.136 228 R CA 1.687 57.674 56.100 -0.188 0.000 0.959 228 R CB -0.288 29.881 30.300 -0.218 0.000 0.856 228 R HN 0.401 nan 8.270 nan 0.000 0.437 229 Y N 0.476 120.706 120.300 -0.117 0.000 2.128 229 Y HA -0.288 4.383 4.550 0.202 0.000 0.284 229 Y C 2.365 178.200 175.900 -0.109 0.000 1.154 229 Y CA 0.707 58.731 58.100 -0.126 0.000 1.149 229 Y CB -0.259 38.118 38.460 -0.138 0.000 0.976 229 Y HN 0.056 nan 8.280 nan 0.000 0.505 230 L N -0.324 120.932 121.223 0.055 0.000 2.072 230 L HA -0.168 4.292 4.340 0.198 0.000 0.205 230 L C 2.525 179.380 176.870 -0.026 0.000 1.079 230 L CA 1.067 55.906 54.840 -0.002 0.000 0.752 230 L CB -0.540 41.498 42.059 -0.035 0.000 0.906 230 L HN 0.165 nan 8.230 nan 0.000 0.436 231 R N -0.041 120.432 120.500 -0.046 0.000 2.105 231 R HA -0.205 4.254 4.340 0.198 0.000 0.239 231 R C 2.412 178.694 176.300 -0.029 0.000 1.135 231 R CA 1.502 57.575 56.100 -0.044 0.000 0.967 231 R CB -0.377 29.888 30.300 -0.058 0.000 0.861 231 R HN 0.309 nan 8.270 nan 0.000 0.442 232 R N 0.773 121.262 120.500 -0.018 0.000 2.073 232 R HA -0.117 4.342 4.340 0.198 0.000 0.234 232 R C 2.202 178.489 176.300 -0.023 0.000 1.134 232 R CA 1.544 57.635 56.100 -0.015 0.000 0.952 232 R CB -0.277 30.020 30.300 -0.004 0.000 0.850 232 R HN 0.216 nan 8.270 nan 0.000 0.433 233 A N 0.589 123.395 122.820 -0.024 0.000 1.940 233 A HA -0.133 4.306 4.320 0.198 0.000 0.219 233 A C 2.271 179.840 177.584 -0.026 0.000 1.176 233 A CA 1.836 53.853 52.037 -0.033 0.000 0.631 233 A CB -0.700 18.280 19.000 -0.033 0.000 0.814 233 A HN 0.563 nan 8.150 nan 0.000 0.446 234 A N -0.863 121.943 122.820 -0.023 0.000 2.123 234 A HA 0.129 4.568 4.320 0.198 0.000 0.214 234 A C 1.058 178.631 177.584 -0.018 0.000 1.152 234 A CA 0.592 52.617 52.037 -0.021 0.000 0.728 234 A CB -0.201 18.785 19.000 -0.024 0.000 0.814 234 A HN 0.610 nan 8.150 nan 0.000 0.464 235 E N 0.834 121.023 120.200 -0.019 0.000 2.259 235 E HA 0.277 4.746 4.350 0.198 0.000 0.281 235 E C -0.315 176.278 176.600 -0.011 0.000 1.037 235 E CA -0.554 55.836 56.400 -0.015 0.000 0.854 235 E CB 0.457 30.147 29.700 -0.016 0.000 1.051 235 E HN 0.263 nan 8.360 nan 0.000 0.409 236 K N 5.524 125.919 120.400 -0.008 0.000 2.339 236 K HA 0.209 4.649 4.320 0.198 0.000 0.286 236 K C -2.304 174.296 176.600 0.000 0.000 1.050 236 K CA -1.368 54.917 56.287 -0.003 0.000 0.956 236 K CB 0.587 33.087 32.500 -0.001 0.000 0.990 236 K HN 0.248 nan 8.250 nan 0.000 0.475 237 P HA 0.001 nan 4.420 nan 0.000 0.265 237 P C -0.411 176.896 177.300 0.012 0.000 1.193 237 P CA -0.078 63.027 63.100 0.008 0.000 0.765 237 P CB 1.288 32.997 31.700 0.015 0.000 0.823 238 A N 3.621 126.447 122.820 0.010 0.000 1.930 238 A HA -0.099 4.340 4.320 0.198 0.000 0.217 238 A C 0.995 178.590 177.584 0.019 0.000 1.175 238 A CA 1.251 53.295 52.037 0.012 0.000 0.627 238 A CB -0.354 18.651 19.000 0.008 0.000 0.815 238 A HN 0.544 nan 8.150 nan 0.000 0.443 239 K N 0.297 120.710 120.400 0.022 0.000 2.397 239 K HA 0.590 5.029 4.320 0.198 0.000 0.253 239 K C -1.625 174.999 176.600 0.040 0.000 0.932 239 K CA -0.559 55.746 56.287 0.029 0.000 0.795 239 K CB 1.000 33.513 32.500 0.021 0.000 1.159 239 K HN 0.253 nan 8.250 nan 0.000 0.424 240 L N 5.553 126.812 121.223 0.060 0.000 2.325 240 L HA 0.303 4.762 4.340 0.198 0.000 0.279 240 L C 1.433 178.360 176.870 0.096 0.000 1.054 240 L CA -0.694 54.196 54.840 0.082 0.000 0.804 240 L CB 1.381 43.504 42.059 0.106 0.000 1.200 240 L HN 0.699 nan 8.230 nan 0.000 0.436 241 L N 1.771 123.051 121.223 0.096 0.000 2.275 241 L HA -0.226 4.233 4.340 0.198 0.000 0.215 241 L C 2.067 179.000 176.870 0.105 0.000 1.119 241 L CA 1.145 56.033 54.840 0.080 0.000 0.790 241 L CB -0.439 41.662 42.059 0.071 0.000 0.919 241 L HN 0.651 nan 8.230 nan 0.000 0.443 242 Y N 1.376 121.701 120.300 0.040 0.000 2.256 242 Y HA -0.275 4.394 4.550 0.198 0.000 0.288 242 Y C 2.282 178.203 175.900 0.035 0.000 1.155 242 Y CA 1.694 59.823 58.100 0.049 0.000 1.203 242 Y CB -0.106 38.390 38.460 0.058 0.000 0.980 242 Y HN 0.235 nan 8.280 nan 0.000 0.530 243 E N 0.487 120.718 120.200 0.052 0.000 2.204 243 E HA -0.155 4.314 4.350 0.198 0.000 0.195 243 E C 0.794 177.333 176.600 -0.103 0.000 0.990 243 E CA 1.082 57.468 56.400 -0.024 0.000 0.821 243 E CB -0.122 29.614 29.700 0.060 0.000 0.750 243 E HN 0.620 nan 8.360 nan 0.000 0.477 244 E N 0.000 120.148 120.200 -0.087 0.000 2.725 244 E HA 0.000 4.469 4.350 0.198 0.000 0.291 244 E CA 0.000 56.346 56.400 -0.089 0.000 0.976 244 E CB 0.000 29.668 29.700 -0.053 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440