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_B 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 YE 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 0.000 177.230 177.300 -0.117 0.000 1.155 2 P CA 0.000 63.040 63.100 -0.101 0.000 0.800 2 P CB 0.000 31.655 31.700 -0.075 0.000 0.726 3 G N -0.778 107.935 108.800 -0.145 0.000 2.703 3 G HA2 0.528 4.637 3.960 0.249 0.000 0.294 3 G HA3 0.528 4.637 3.960 0.249 0.000 0.294 3 G C -1.422 173.406 174.900 -0.121 0.000 1.451 3 G CA -0.318 44.699 45.100 -0.139 0.000 0.869 3 G HN 0.484 nan 8.290 nan 0.000 0.516 4 S N -0.581 115.074 115.700 -0.075 0.000 2.565 4 S HA 0.719 5.339 4.470 0.249 0.000 0.274 4 S C 0.254 174.842 174.600 -0.021 0.000 1.309 4 S CA -0.442 57.732 58.200 -0.044 0.000 1.043 4 S CB -0.001 63.182 63.200 -0.027 0.000 0.939 4 S HN 1.012 nan 8.310 nan 0.000 0.504 5 I N 1.387 121.964 120.570 0.012 0.000 2.969 5 I HA 0.687 5.006 4.170 0.249 0.000 0.307 5 I C -2.831 173.351 176.117 0.108 0.000 1.149 5 I CA -2.940 58.419 61.300 0.099 0.000 1.008 5 I CB 1.482 39.567 38.000 0.141 0.000 1.232 5 I HN 0.363 nan 8.210 nan 0.000 0.435 6 P HA 0.386 nan 4.420 nan 0.000 0.271 6 P C -1.154 176.243 177.300 0.163 0.000 1.233 6 P CA -0.169 62.997 63.100 0.109 0.000 0.789 6 P CB 0.474 32.212 31.700 0.063 0.000 0.951 7 L N 0.562 121.849 121.223 0.107 0.000 2.341 7 L HA 0.488 4.978 4.340 0.249 0.000 0.267 7 L C 0.382 177.308 176.870 0.093 0.000 1.009 7 L CA -1.251 53.649 54.840 0.099 0.000 0.819 7 L CB 1.345 43.438 42.059 0.058 0.000 1.323 7 L HN 0.254 nan 8.230 nan 0.000 0.425 8 I N 1.798 122.418 120.570 0.084 0.000 2.775 8 I HA 0.007 4.327 4.170 0.249 0.000 0.290 8 I C 1.340 177.480 176.117 0.040 0.000 1.203 8 I CA 1.440 62.778 61.300 0.062 0.000 1.433 8 I CB 0.396 38.425 38.000 0.048 0.000 1.354 8 I HN 1.002 nan 8.210 nan 0.000 0.579 9 G N 4.145 112.961 108.800 0.026 0.000 2.199 9 G HA2 -0.223 3.887 3.960 0.249 0.000 0.254 9 G HA3 -0.223 3.887 3.960 0.249 0.000 0.254 9 G C 0.139 175.048 174.900 0.014 0.000 0.982 9 G CA -0.322 44.785 45.100 0.012 0.000 0.632 9 G HN 0.647 nan 8.290 nan 0.000 0.529 10 E N 0.346 120.562 120.200 0.026 0.000 2.313 10 E HA 0.430 4.930 4.350 0.249 0.000 0.272 10 E C 0.638 177.257 176.600 0.032 0.000 1.038 10 E CA -0.862 55.551 56.400 0.023 0.000 0.863 10 E CB 1.034 30.746 29.700 0.020 0.000 1.060 10 E HN 0.390 nan 8.360 nan 0.000 0.402 11 R N 2.528 123.047 120.500 0.031 0.000 2.522 11 R HA 0.001 4.490 4.340 0.249 0.000 0.284 11 R C -0.574 175.780 176.300 0.089 0.000 1.032 11 R CA -0.244 55.893 56.100 0.062 0.000 1.049 11 R CB 0.188 30.519 30.300 0.053 0.000 0.956 11 R HN 0.455 nan 8.270 nan 0.000 0.422 12 F N 7.284 127.235 119.950 0.001 0.000 2.623 12 F HA 0.105 4.777 4.527 0.242 0.000 0.383 12 F C -1.680 174.127 175.800 0.011 0.000 1.077 12 F CA -1.395 56.606 58.000 0.003 0.000 1.268 12 F CB 0.413 39.448 39.000 0.058 0.000 1.053 12 F HN 0.572 nan 8.300 nan 0.000 0.571 13 P HA -0.117 nan 4.420 nan 0.000 0.261 13 P C -0.820 176.458 177.300 -0.036 0.000 1.183 13 P CA 0.326 63.253 63.100 -0.287 0.000 0.761 13 P CB 0.316 31.753 31.700 -0.439 0.000 0.785 14 E N 4.126 124.346 120.200 0.034 0.000 2.366 14 E HA 0.230 4.729 4.350 0.249 0.000 0.266 14 E C -0.229 176.407 176.600 0.059 0.000 1.015 14 E CA 0.026 56.477 56.400 0.085 0.000 0.906 14 E CB 0.051 29.784 29.700 0.055 0.000 0.979 14 E HN 0.368 nan 8.360 nan 0.000 0.443 15 M N 1.802 121.458 119.600 0.094 0.000 2.471 15 M HA 0.440 5.069 4.480 0.249 0.000 0.284 15 M C -1.191 175.139 176.300 0.050 0.000 1.203 15 M CA -0.941 54.396 55.300 0.061 0.000 0.915 15 M CB 1.926 34.565 32.600 0.065 0.000 1.734 15 M HN 0.106 nan 8.290 nan 0.000 0.485 16 E N 2.036 122.250 120.200 0.023 0.000 2.227 16 E HA 0.595 5.095 4.350 0.249 0.000 0.282 16 E C -0.910 175.692 176.600 0.003 0.000 1.015 16 E CA -0.780 55.622 56.400 0.004 0.000 0.823 16 E CB 2.636 32.334 29.700 -0.003 0.000 1.081 16 E HN 0.607 nan 8.360 nan 0.000 0.396 17 V N 0.039 119.945 119.914 -0.014 0.000 2.789 17 V HA 0.514 4.784 4.120 0.249 0.000 0.311 17 V C -0.235 175.841 176.094 -0.030 0.000 1.073 17 V CA -0.806 61.488 62.300 -0.011 0.000 0.921 17 V CB 1.959 33.784 31.823 0.003 0.000 1.009 17 V HN 0.493 nan 8.190 nan 0.000 0.426 18 T N 3.939 118.482 114.554 -0.019 0.000 2.733 18 T HA 0.610 5.110 4.350 0.249 0.000 0.294 18 T C 0.356 175.047 174.700 -0.016 0.000 0.956 18 T CA 0.280 62.364 62.100 -0.027 0.000 0.987 18 T CB 0.731 69.580 68.868 -0.032 0.000 0.920 18 T HN 1.238 nan 8.240 nan 0.000 0.470 19 T N -0.713 113.828 114.554 -0.022 0.000 2.938 19 T HA 0.369 4.869 4.350 0.249 0.000 0.285 19 T C 0.829 175.541 174.700 0.021 0.000 1.028 19 T CA -0.900 61.200 62.100 -0.000 0.000 1.005 19 T CB 1.311 70.147 68.868 -0.054 0.000 1.157 19 T HN 0.427 nan 8.240 nan 0.000 0.550 20 D N -1.238 119.197 120.400 0.059 0.000 2.378 20 D HA -0.069 4.721 4.640 0.249 0.000 0.227 20 D C 0.970 177.391 176.300 0.201 0.000 1.012 20 D CA 0.753 54.806 54.000 0.089 0.000 0.905 20 D CB -0.646 40.233 40.800 0.132 0.000 0.895 20 D HN 0.855 nan 8.370 nan 0.000 0.532 21 H N -1.043 118.016 119.070 -0.018 0.000 2.652 21 H HA 0.429 5.136 4.556 0.251 0.000 0.274 21 H C 0.941 176.244 175.328 -0.041 0.000 1.021 21 H CA -0.211 55.822 56.048 -0.024 0.000 1.187 21 H CB 1.069 30.820 29.762 -0.017 0.000 1.505 21 H HN 0.296 nan 8.280 nan 0.000 0.530 22 G N 0.619 109.458 108.800 0.065 0.000 2.353 22 G HA2 -0.155 3.955 3.960 0.249 0.000 0.615 22 G HA3 -0.155 3.955 3.960 0.249 0.000 0.615 22 G C -1.227 173.652 174.900 -0.036 0.000 1.280 22 G CA -0.701 44.400 45.100 0.003 0.000 1.000 22 G HN 0.045 nan 8.290 nan 0.000 0.516 23 V N 1.094 120.980 119.914 -0.046 0.000 2.498 23 V HA 0.636 4.905 4.120 0.249 0.000 0.279 23 V C 0.980 177.010 176.094 -0.107 0.000 1.048 23 V CA 0.429 62.692 62.300 -0.062 0.000 0.967 23 V CB 0.688 32.488 31.823 -0.038 0.000 0.988 23 V HN 1.119 nan 8.190 nan 0.000 0.473 24 I N 1.465 121.947 120.570 -0.147 0.000 2.969 24 I HA 0.721 5.040 4.170 0.249 0.000 0.307 24 I C -0.753 175.283 176.117 -0.135 0.000 1.149 24 I CA -1.223 59.941 61.300 -0.226 0.000 1.008 24 I CB 2.254 39.920 38.000 -0.557 0.000 1.232 24 I HN 0.517 nan 8.210 nan 0.000 0.435 25 K N 4.766 125.109 120.400 -0.095 0.000 2.213 25 K HA 0.665 5.135 4.320 0.249 0.000 0.270 25 K C -1.638 174.937 176.600 -0.043 0.000 1.002 25 K CA -0.515 55.750 56.287 -0.036 0.000 0.868 25 K CB 1.276 33.773 32.500 -0.004 0.000 1.093 25 K HN 0.732 nan 8.250 nan 0.000 0.454 26 L N 6.446 127.672 121.223 0.005 0.000 2.331 26 L HA 0.462 4.952 4.340 0.249 0.000 0.275 26 L C -1.604 175.377 176.870 0.184 0.000 1.022 26 L CA -2.261 52.594 54.840 0.025 0.000 0.812 26 L CB 1.970 44.056 42.059 0.045 0.000 1.257 26 L HN 0.661 nan 8.230 nan 0.000 0.435 27 P HA 0.028 nan 4.420 nan 0.000 0.249 27 P C 0.200 177.558 177.300 0.096 0.000 1.229 27 P CA 0.242 63.440 63.100 0.164 0.000 0.788 27 P CB 0.309 32.219 31.700 0.351 0.000 1.072 28 D N -0.426 120.008 120.400 0.057 0.000 2.158 28 D HA -0.215 4.575 4.640 0.249 0.000 0.197 28 D C 1.852 178.120 176.300 -0.053 0.000 0.995 28 D CA 1.280 55.292 54.000 0.019 0.000 0.846 28 D CB -1.044 39.765 40.800 0.015 0.000 0.941 28 D HN 0.311 nan 8.370 nan 0.000 0.456 29 H N -1.260 117.660 119.070 -0.249 0.000 2.390 29 H HA -0.176 4.529 4.556 0.248 0.000 0.298 29 H C 1.272 176.280 175.328 -0.534 0.000 1.106 29 H CA 1.717 57.491 56.048 -0.457 0.000 1.297 29 H CB -0.059 29.274 29.762 -0.714 0.000 1.375 29 H HN 0.320 nan 8.280 nan 0.000 0.509 30 Y N -2.087 118.152 120.300 -0.102 0.000 2.396 30 Y HA 0.014 4.718 4.550 0.256 0.000 0.292 30 Y C 2.601 178.503 175.900 0.004 0.000 1.128 30 Y CA 0.532 58.598 58.100 -0.058 0.000 1.194 30 Y CB -0.021 38.425 38.460 -0.022 0.000 1.124 30 Y HN -0.006 nan 8.280 nan 0.000 0.543 31 V N 0.283 120.289 119.914 0.153 0.000 2.282 31 V HA -0.340 3.930 4.120 0.249 0.000 0.249 31 V C 2.424 178.540 176.094 0.037 0.000 1.057 31 V CA 2.355 64.712 62.300 0.095 0.000 1.032 31 V CB -1.096 30.774 31.823 0.079 0.000 0.645 31 V HN 0.590 nan 8.190 nan 0.000 0.447 32 S N -0.007 115.683 115.700 -0.017 0.000 2.442 32 S HA -0.249 4.371 4.470 0.249 0.000 0.236 32 S C 1.666 176.241 174.600 -0.043 0.000 1.007 32 S CA 1.486 59.661 58.200 -0.043 0.000 0.965 32 S CB -0.414 62.734 63.200 -0.086 0.000 0.773 32 S HN 0.778 nan 8.310 nan 0.000 0.504 33 Q N 0.347 120.124 119.800 -0.038 0.000 2.319 33 Q HA 0.351 4.841 4.340 0.249 0.000 0.202 33 Q C 1.144 177.179 176.000 0.058 0.000 0.896 33 Q CA 0.157 55.956 55.803 -0.007 0.000 0.942 33 Q CB 0.277 29.001 28.738 -0.024 0.000 1.083 33 Q HN 0.722 nan 8.270 nan 0.000 0.510 34 G N 1.970 110.818 108.800 0.080 0.000 2.176 34 G HA2 -0.290 3.820 3.960 0.249 0.000 0.252 34 G HA3 -0.290 3.820 3.960 0.249 0.000 0.252 34 G C -0.223 174.789 174.900 0.188 0.000 1.024 34 G CA 0.245 45.414 45.100 0.115 0.000 0.755 34 G HN 0.174 nan 8.290 nan 0.000 0.507 35 K N -1.040 119.495 120.400 0.226 0.000 2.203 35 K HA 0.500 4.969 4.320 0.249 0.000 0.251 35 K C -0.070 176.760 176.600 0.384 0.000 0.944 35 K CA -0.978 55.497 56.287 0.313 0.000 0.829 35 K CB 1.159 33.840 32.500 0.303 0.000 1.125 35 K HN 0.110 nan 8.250 nan 0.000 0.430 36 W N 2.680 124.039 121.300 0.098 0.000 2.093 36 W HA 0.248 5.050 4.660 0.237 0.000 0.352 36 W C 0.204 176.752 176.519 0.047 0.000 1.294 36 W CA -0.024 57.349 57.345 0.045 0.000 1.290 36 W CB 0.101 29.556 29.460 -0.008 0.000 1.149 36 W HN 0.429 nan 8.180 nan 0.000 0.606 37 F N -1.065 118.857 119.950 -0.048 0.000 2.613 37 F HA 0.742 5.423 4.527 0.257 0.000 0.310 37 F C -1.425 174.258 175.800 -0.196 0.000 1.085 37 F CA -1.711 56.105 58.000 -0.307 0.000 0.945 37 F CB 0.703 39.168 39.000 -0.892 0.000 1.298 37 F HN -0.073 nan 8.300 nan 0.000 0.455 38 V N 4.028 123.859 119.914 -0.140 0.000 2.328 38 V HA 0.363 4.632 4.120 0.249 0.000 0.278 38 V C -0.417 175.657 176.094 -0.033 0.000 1.021 38 V CA -0.574 61.633 62.300 -0.154 0.000 0.838 38 V CB 1.231 32.902 31.823 -0.253 0.000 0.999 38 V HN 0.832 nan 8.190 nan 0.000 0.447 39 L N 7.519 128.792 121.223 0.083 0.000 2.275 39 L HA 0.725 5.214 4.340 0.249 0.000 0.288 39 L C -0.614 176.411 176.870 0.259 0.000 1.046 39 L CA -0.240 54.701 54.840 0.169 0.000 0.805 39 L CB 0.676 42.875 42.059 0.234 0.000 1.193 39 L HN 0.675 nan 8.230 nan 0.000 0.426 40 F N 2.559 122.467 119.950 -0.070 0.000 2.593 40 F HA 0.869 5.547 4.527 0.252 0.000 0.320 40 F C -0.482 175.373 175.800 0.091 0.000 1.060 40 F CA -0.689 57.294 58.000 -0.028 0.000 0.940 40 F CB 1.500 40.370 39.000 -0.217 0.000 1.268 40 F HN 0.440 nan 8.300 nan 0.000 0.475 41 S N 0.427 116.230 115.700 0.172 0.000 2.648 41 S HA 0.726 5.345 4.470 0.249 0.000 0.305 41 S C -1.400 173.388 174.600 0.313 0.000 1.094 41 S CA -0.566 57.715 58.200 0.136 0.000 0.983 41 S CB 1.690 64.991 63.200 0.168 0.000 1.101 41 S HN 1.197 nan 8.310 nan 0.000 0.514 42 H N -1.151 118.028 119.070 0.182 0.000 2.930 42 H HA 0.479 5.182 4.556 0.245 0.000 0.371 42 H C -2.968 172.432 175.328 0.120 0.000 1.169 42 H CA -1.884 54.303 56.048 0.231 0.000 1.157 42 H CB 0.981 30.989 29.762 0.410 0.000 1.789 42 H HN 0.364 nan 8.280 nan 0.000 0.547 43 P HA -0.039 nan 4.420 nan 0.000 0.215 43 P C 0.118 177.241 177.300 -0.295 0.000 1.157 43 P CA 1.984 65.045 63.100 -0.065 0.000 0.874 43 P CB 0.287 31.972 31.700 -0.026 0.000 0.790 44 A N -0.914 121.756 122.820 -0.251 0.000 2.532 44 A HA 0.373 4.842 4.320 0.249 0.000 0.296 44 A C -1.216 176.114 177.584 -0.423 0.000 1.058 44 A CA -0.681 51.130 52.037 -0.377 0.000 0.729 44 A CB 0.590 19.247 19.000 -0.573 0.000 1.285 44 A HN -0.160 nan 8.150 nan 0.000 0.396 45 D N 0.698 120.718 120.400 -0.632 0.000 2.443 45 D HA 0.302 5.091 4.640 0.249 0.000 0.234 45 D C 0.511 176.141 176.300 -1.116 0.000 1.172 45 D CA 1.019 54.072 54.000 -1.579 0.000 0.878 45 D CB -0.227 40.014 40.800 -0.932 0.000 1.204 45 D HN 0.600 nan 8.370 nan 0.000 0.453 46 F N -1.939 117.050 119.950 -1.601 0.000 3.093 46 F HA -0.269 4.409 4.527 0.251 0.000 0.287 46 F C 0.740 176.278 175.800 -0.437 0.000 0.882 46 F CA 0.823 58.397 58.000 -0.709 0.000 1.063 46 F CB -1.981 36.726 39.000 -0.489 0.000 1.097 46 F HN 0.316 nan 8.300 nan 0.000 0.604 47 T N -3.012 111.372 114.554 -0.283 0.000 2.908 47 T HA 0.581 5.080 4.350 0.249 0.000 0.290 47 T C -1.448 173.261 174.700 0.014 0.000 1.034 47 T CA -1.618 60.417 62.100 -0.109 0.000 1.010 47 T CB 2.979 71.776 68.868 -0.118 0.000 1.068 47 T HN -0.207 nan 8.240 nan 0.000 0.481 48 P HA -0.013 nan 4.420 nan 0.000 0.215 48 P C 1.737 179.117 177.300 0.133 0.000 1.157 48 P CA 0.534 63.685 63.100 0.085 0.000 0.856 48 P CB -0.144 31.589 31.700 0.056 0.000 0.786 49 V N 0.676 120.662 119.914 0.120 0.000 2.295 49 V HA -0.262 4.007 4.120 0.249 0.000 0.246 49 V C 2.929 179.155 176.094 0.221 0.000 1.049 49 V CA 2.143 64.529 62.300 0.143 0.000 1.024 49 V CB -1.678 30.220 31.823 0.124 0.000 0.648 49 V HN 0.155 nan 8.190 nan 0.000 0.447 50 C N -0.176 119.283 119.300 0.265 0.000 2.401 50 C HA -0.211 4.399 4.460 0.249 0.000 0.276 50 C C 2.971 178.295 174.990 0.555 0.000 1.233 50 C CA 1.799 61.070 59.018 0.422 0.000 1.753 50 C CB -1.483 26.458 27.740 0.335 0.000 2.029 50 C HN 0.637 nan 8.230 nan 0.000 0.478 51 T N 0.978 115.822 114.554 0.483 0.000 2.708 51 T HA -0.184 4.316 4.350 0.249 0.000 0.266 51 T C 1.952 176.804 174.700 0.254 0.000 1.037 51 T CA 2.340 64.655 62.100 0.358 0.000 1.146 51 T CB -0.679 68.373 68.868 0.307 0.000 0.865 51 T HN 0.846 nan 8.240 nan 0.000 0.435 52 T N 0.963 115.651 114.554 0.224 0.000 2.833 52 T HA -0.097 4.402 4.350 0.249 0.000 0.269 52 T C 1.739 176.530 174.700 0.152 0.000 1.054 52 T CA 1.271 63.466 62.100 0.159 0.000 1.135 52 T CB -0.367 68.570 68.868 0.115 0.000 0.869 52 T HN 0.480 nan 8.240 nan 0.000 0.466 53 E N 0.181 120.513 120.200 0.220 0.000 2.072 53 E HA 0.021 4.521 4.350 0.249 0.000 0.190 53 E C 1.847 178.610 176.600 0.272 0.000 0.982 53 E CA 0.939 57.445 56.400 0.177 0.000 0.803 53 E CB -0.282 29.575 29.700 0.262 0.000 0.755 53 E HN 0.504 nan 8.360 nan 0.000 0.453 54 F N 0.682 120.780 119.950 0.246 0.000 2.161 54 F HA -0.206 4.475 4.527 0.256 0.000 0.300 54 F C 2.305 178.207 175.800 0.171 0.000 1.089 54 F CA 0.819 58.969 58.000 0.249 0.000 1.282 54 F CB -0.505 38.419 39.000 -0.127 0.000 1.010 54 F HN -0.120 nan 8.300 nan 0.000 0.485 55 V N -1.385 118.664 119.914 0.226 0.000 2.343 55 V HA -0.286 3.983 4.120 0.249 0.000 0.247 55 V C 2.498 178.658 176.094 0.109 0.000 1.051 55 V CA 1.997 64.377 62.300 0.133 0.000 1.036 55 V CB -0.896 30.987 31.823 0.100 0.000 0.654 55 V HN 0.403 nan 8.190 nan 0.000 0.451 56 S N -0.585 115.146 115.700 0.052 0.000 2.355 56 S HA -0.160 4.460 4.470 0.249 0.000 0.222 56 S C 1.903 176.457 174.600 -0.077 0.000 1.031 56 S CA 1.569 59.729 58.200 -0.067 0.000 0.993 56 S CB -0.433 62.648 63.200 -0.197 0.000 0.859 56 S HN 0.514 nan 8.310 nan 0.000 0.453 57 F N 1.820 121.742 119.950 -0.047 0.000 2.126 57 F HA -0.070 4.599 4.527 0.237 0.000 0.299 57 F C 2.659 178.567 175.800 0.180 0.000 1.096 57 F CA 1.046 59.008 58.000 -0.063 0.000 1.255 57 F CB -0.560 38.208 39.000 -0.387 0.000 0.997 57 F HN 0.305 nan 8.300 nan 0.000 0.479 58 A N 0.173 123.261 122.820 0.446 0.000 1.902 58 A HA -0.176 4.294 4.320 0.249 0.000 0.217 58 A C 2.242 179.988 177.584 0.269 0.000 1.181 58 A CA 1.346 53.604 52.037 0.368 0.000 0.623 58 A CB -0.598 18.517 19.000 0.191 0.000 0.818 58 A HN 0.269 nan 8.150 nan 0.000 0.443 59 R N -0.758 119.850 120.500 0.180 0.000 2.152 59 R HA -0.059 4.431 4.340 0.249 0.000 0.232 59 R C 1.599 177.981 176.300 0.137 0.000 1.117 59 R CA 1.384 57.558 56.100 0.124 0.000 0.981 59 R CB -0.187 30.150 30.300 0.063 0.000 0.870 59 R HN 0.452 nan 8.270 nan 0.000 0.451 60 R N -0.838 119.765 120.500 0.172 0.000 2.393 60 R HA 0.024 4.514 4.340 0.249 0.000 0.244 60 R C 1.229 177.706 176.300 0.294 0.000 0.920 60 R CA -0.155 56.021 56.100 0.127 0.000 1.076 60 R CB 0.065 30.375 30.300 0.017 0.000 1.119 60 R HN 0.177 nan 8.270 nan 0.000 0.524 61 Y N 2.031 122.482 120.300 0.251 0.000 2.165 61 Y HA -0.266 4.432 4.550 0.247 0.000 0.286 61 Y C 2.198 178.231 175.900 0.222 0.000 1.155 61 Y CA 1.855 60.131 58.100 0.293 0.000 1.164 61 Y CB 0.090 38.707 38.460 0.262 0.000 0.978 61 Y HN 0.079 nan 8.280 nan 0.000 0.513 62 E N -0.444 119.836 120.200 0.133 0.000 2.106 62 E HA -0.219 4.280 4.350 0.249 0.000 0.192 62 E C 1.533 178.107 176.600 -0.044 0.000 0.984 62 E CA 1.371 57.775 56.400 0.007 0.000 0.806 62 E CB -0.102 29.642 29.700 0.072 0.000 0.750 62 E HN 0.507 nan 8.360 nan 0.000 0.458 63 D N -0.275 120.091 120.400 -0.056 0.000 2.144 63 D HA -0.143 4.647 4.640 0.249 0.000 0.199 63 D C 1.613 177.755 176.300 -0.263 0.000 0.984 63 D CA 0.867 54.773 54.000 -0.157 0.000 0.834 63 D CB -0.334 40.313 40.800 -0.256 0.000 0.955 63 D HN 0.237 nan 8.370 nan 0.000 0.465 64 F N 1.112 120.967 119.950 -0.157 0.000 2.146 64 F HA -0.098 4.569 4.527 0.234 0.000 0.298 64 F C 2.659 178.344 175.800 -0.191 0.000 1.096 64 F CA 0.866 58.756 58.000 -0.184 0.000 1.275 64 F CB -0.164 38.726 39.000 -0.184 0.000 1.008 64 F HN -0.087 nan 8.300 nan 0.000 0.480 65 Q N -0.045 119.707 119.800 -0.080 0.000 2.124 65 Q HA -0.203 4.287 4.340 0.249 0.000 0.202 65 Q C 2.309 178.276 176.000 -0.055 0.000 0.977 65 Q CA 1.278 57.008 55.803 -0.121 0.000 0.850 65 Q CB -0.256 28.349 28.738 -0.222 0.000 0.901 65 Q HN 0.414 nan 8.270 nan 0.000 0.429 66 R N 0.265 120.733 120.500 -0.055 0.000 2.105 66 R HA -0.103 4.387 4.340 0.249 0.000 0.239 66 R C 2.038 178.314 176.300 -0.041 0.000 1.135 66 R CA 0.966 57.044 56.100 -0.036 0.000 0.967 66 R CB -0.165 30.117 30.300 -0.030 0.000 0.861 66 R HN 0.261 nan 8.270 nan 0.000 0.442 67 L N -0.422 120.764 121.223 -0.061 0.000 2.599 67 L HA 0.140 4.630 4.340 0.249 0.000 0.230 67 L C 0.955 177.773 176.870 -0.088 0.000 1.141 67 L CA 0.354 55.137 54.840 -0.096 0.000 0.877 67 L CB -0.013 41.959 42.059 -0.145 0.000 1.009 67 L HN 0.427 nan 8.230 nan 0.000 0.447 68 G N 1.003 109.789 108.800 -0.022 0.000 2.246 68 G HA2 -0.229 3.881 3.960 0.249 0.000 0.273 68 G HA3 -0.229 3.881 3.960 0.249 0.000 0.273 68 G C -0.143 174.809 174.900 0.086 0.000 1.055 68 G CA 0.117 45.237 45.100 0.034 0.000 0.851 68 G HN 0.142 nan 8.290 nan 0.000 0.500 69 V N 0.317 120.278 119.914 0.079 0.000 2.448 69 V HA 0.518 4.787 4.120 0.249 0.000 0.295 69 V C -0.176 175.957 176.094 0.065 0.000 1.025 69 V CA -1.143 61.237 62.300 0.132 0.000 0.859 69 V CB 1.905 33.842 31.823 0.191 0.000 0.988 69 V HN 0.260 nan 8.190 nan 0.000 0.431 70 D N 3.273 123.691 120.400 0.031 0.000 2.229 70 D HA 0.628 5.418 4.640 0.249 0.000 0.249 70 D C -0.500 175.675 176.300 -0.208 0.000 1.027 70 D CA -0.147 53.835 54.000 -0.031 0.000 0.923 70 D CB 2.144 42.969 40.800 0.043 0.000 1.174 70 D HN 0.315 nan 8.370 nan 0.000 0.443 71 L N 1.727 122.814 121.223 -0.226 0.000 2.334 71 L HA 0.613 5.102 4.340 0.249 0.000 0.276 71 L C -0.180 176.546 176.870 -0.239 0.000 1.014 71 L CA -0.800 53.770 54.840 -0.449 0.000 0.815 71 L CB 2.086 43.572 42.059 -0.956 0.000 1.268 71 L HN 0.200 nan 8.230 nan 0.000 0.428 72 I N 1.038 121.476 120.570 -0.219 0.000 2.610 72 I HA 0.582 4.901 4.170 0.249 0.000 0.289 72 I C -0.031 175.907 176.117 -0.298 0.000 1.163 72 I CA -0.169 61.062 61.300 -0.114 0.000 1.044 72 I CB 1.812 39.765 38.000 -0.079 0.000 1.251 72 I HN 0.641 nan 8.210 nan 0.000 0.424 73 G N 7.013 115.619 108.800 -0.323 0.000 2.535 73 G HA2 0.637 4.747 3.960 0.249 0.000 0.303 73 G HA3 0.637 4.747 3.960 0.249 0.000 0.303 73 G C -1.404 173.338 174.900 -0.263 0.000 1.237 73 G CA -0.529 44.160 45.100 -0.684 0.000 0.986 73 G HN 0.527 nan 8.290 nan 0.000 0.494 74 L N 0.270 121.403 121.223 -0.149 0.000 2.611 74 L HA 0.616 5.106 4.340 0.249 0.000 0.260 74 L C -0.664 176.176 176.870 -0.050 0.000 0.924 74 L CA -0.404 54.420 54.840 -0.026 0.000 0.901 74 L CB 1.266 43.327 42.059 0.003 0.000 1.369 74 L HN 1.032 nan 8.230 nan 0.000 0.415 75 S N 2.444 118.117 115.700 -0.046 0.000 2.688 75 S HA 0.525 5.144 4.470 0.249 0.000 0.275 75 S C 0.466 175.067 174.600 0.001 0.000 1.175 75 S CA 0.003 58.091 58.200 -0.186 0.000 0.818 75 S CB 1.575 64.406 63.200 -0.615 0.000 1.157 75 S HN 1.068 nan 8.310 nan 0.000 0.482 76 V N -1.352 118.561 119.914 -0.001 0.000 3.646 76 V HA 0.294 4.564 4.120 0.249 0.000 0.277 76 V C 0.050 176.153 176.094 0.016 0.000 1.274 76 V CA 0.099 62.418 62.300 0.032 0.000 1.164 76 V CB -1.416 30.436 31.823 0.049 0.000 0.926 76 V HN 0.701 nan 8.190 nan 0.000 0.442 77 D N 2.158 122.560 120.400 0.004 0.000 2.358 77 D HA 0.280 5.070 4.640 0.249 0.000 0.244 77 D C 0.661 176.813 176.300 -0.248 0.000 1.163 77 D CA 0.685 54.642 54.000 -0.072 0.000 0.945 77 D CB 1.660 42.429 40.800 -0.052 0.000 1.152 77 D HN 0.562 nan 8.370 nan 0.000 0.451 78 S N -0.925 114.640 115.700 -0.225 0.000 2.624 78 S HA 0.071 4.691 4.470 0.249 0.000 0.263 78 S C 1.578 175.842 174.600 -0.559 0.000 1.287 78 S CA -0.517 57.531 58.200 -0.253 0.000 0.990 78 S CB 1.168 64.390 63.200 0.036 0.000 0.950 78 S HN 0.382 nan 8.310 nan 0.000 0.561 79 V N -0.821 118.776 119.914 -0.528 0.000 2.469 79 V HA -0.104 4.165 4.120 0.249 0.000 0.251 79 V C 1.812 177.671 176.094 -0.391 0.000 1.064 79 V CA 1.555 63.558 62.300 -0.495 0.000 1.066 79 V CB -1.675 29.858 31.823 -0.484 0.000 0.667 79 V HN 0.811 nan 8.190 nan 0.000 0.461 80 F N 1.527 121.451 119.950 -0.043 0.000 2.102 80 F HA -0.094 4.583 4.527 0.250 0.000 0.298 80 F C 3.084 178.926 175.800 0.069 0.000 1.105 80 F CA 1.963 59.976 58.000 0.022 0.000 1.239 80 F CB -1.114 37.894 39.000 0.012 0.000 0.991 80 F HN 0.223 nan 8.300 nan 0.000 0.474 81 S N -0.471 115.339 115.700 0.182 0.000 2.365 81 S HA -0.251 4.369 4.470 0.249 0.000 0.225 81 S C 2.102 176.869 174.600 0.277 0.000 1.039 81 S CA 1.761 60.091 58.200 0.217 0.000 1.033 81 S CB -0.511 62.752 63.200 0.105 0.000 0.887 81 S HN 0.369 nan 8.310 nan 0.000 0.447 82 H N 1.280 120.428 119.070 0.131 0.000 2.319 82 H HA -0.032 4.674 4.556 0.251 0.000 0.297 82 H C 2.185 177.585 175.328 0.120 0.000 1.097 82 H CA 1.768 57.892 56.048 0.126 0.000 1.285 82 H CB -0.885 28.910 29.762 0.054 0.000 1.368 82 H HN 0.467 nan 8.280 nan 0.000 0.495 83 I N 0.383 121.093 120.570 0.233 0.000 2.252 83 I HA -0.200 4.120 4.170 0.249 0.000 0.245 83 I C 2.262 178.506 176.117 0.212 0.000 1.102 83 I CA 0.907 62.310 61.300 0.173 0.000 1.385 83 I CB -0.103 37.981 38.000 0.141 0.000 1.064 83 I HN 0.049 nan 8.210 nan 0.000 0.414 84 K N 0.009 120.589 120.400 0.299 0.000 2.057 84 K HA -0.221 4.249 4.320 0.249 0.000 0.207 84 K C 1.783 178.672 176.600 0.481 0.000 1.049 84 K CA 1.324 57.855 56.287 0.407 0.000 0.931 84 K CB -0.680 32.112 32.500 0.487 0.000 0.714 84 K HN 0.397 nan 8.250 nan 0.000 0.440 85 W N 2.641 123.944 121.300 0.005 0.000 2.381 85 W HA -0.109 4.697 4.660 0.243 0.000 0.301 85 W C 1.744 178.161 176.519 -0.169 0.000 1.205 85 W CA 1.280 58.301 57.345 -0.539 0.000 1.285 85 W CB -0.182 28.767 29.460 -0.852 0.000 1.133 85 W HN 0.010 nan 8.180 nan 0.000 0.521 86 K N -0.009 120.337 120.400 -0.090 0.000 2.063 86 K HA -0.216 4.254 4.320 0.249 0.000 0.208 86 K C 1.889 178.470 176.600 -0.032 0.000 1.048 86 K CA 1.993 58.175 56.287 -0.177 0.000 0.928 86 K CB -0.394 32.024 32.500 -0.138 0.000 0.713 86 K HN 0.240 nan 8.250 nan 0.000 0.442 87 E N -0.169 120.086 120.200 0.091 0.000 2.058 87 E HA -0.237 4.262 4.350 0.249 0.000 0.194 87 E C 1.772 178.476 176.600 0.173 0.000 0.997 87 E CA 1.365 57.837 56.400 0.120 0.000 0.801 87 E CB -0.184 29.622 29.700 0.177 0.000 0.746 87 E HN 0.411 nan 8.360 nan 0.000 0.450 88 W N 1.449 122.830 121.300 0.136 0.000 2.355 88 W HA -0.183 4.626 4.660 0.248 0.000 0.309 88 W C 1.912 178.530 176.519 0.165 0.000 1.206 88 W CA 1.489 58.993 57.345 0.265 0.000 1.284 88 W CB -0.187 29.493 29.460 0.367 0.000 1.145 88 W HN -0.057 nan 8.180 nan 0.000 0.502 89 I N 0.406 121.164 120.570 0.313 0.000 2.208 89 I HA -0.325 3.994 4.170 0.249 0.000 0.245 89 I C 2.439 178.502 176.117 -0.089 0.000 1.097 89 I CA 2.068 63.421 61.300 0.089 0.000 1.363 89 I CB -0.772 37.149 38.000 -0.132 0.000 1.051 89 I HN 0.108 nan 8.210 nan 0.000 0.413 90 E N 1.025 121.171 120.200 -0.091 0.000 2.110 90 E HA -0.272 4.228 4.350 0.249 0.000 0.193 90 E C 2.383 178.886 176.600 -0.161 0.000 0.988 90 E CA 1.141 57.476 56.400 -0.108 0.000 0.804 90 E CB 0.027 29.677 29.700 -0.084 0.000 0.745 90 E HN 0.288 nan 8.360 nan 0.000 0.458 91 R N -0.829 119.541 120.500 -0.217 0.000 2.073 91 R HA -0.093 4.396 4.340 0.249 0.000 0.229 91 R C 2.068 178.044 176.300 -0.539 0.000 1.120 91 R CA 1.508 57.388 56.100 -0.367 0.000 0.967 91 R CB -0.032 30.013 30.300 -0.425 0.000 0.862 91 R HN 0.367 nan 8.270 nan 0.000 0.436 92 H N -1.116 117.613 119.070 -0.569 0.000 2.553 92 H HA 0.112 4.818 4.556 0.249 0.000 0.276 92 H C 1.749 176.851 175.328 -0.375 0.000 0.979 92 H CA 0.970 56.647 56.048 -0.619 0.000 1.268 92 H CB 0.636 29.656 29.762 -1.238 0.000 1.450 92 H HN 0.234 nan 8.280 nan 0.000 0.527 93 I N -0.736 119.719 120.570 -0.193 0.000 3.939 93 I HA 0.123 4.442 4.170 0.249 0.000 0.313 93 I C 1.294 177.373 176.117 -0.063 0.000 1.274 93 I CA 0.558 61.821 61.300 -0.061 0.000 1.301 93 I CB 0.851 38.869 38.000 0.030 0.000 1.105 93 I HN 0.255 nan 8.210 nan 0.000 0.427 94 G N 1.984 110.724 108.800 -0.099 0.000 2.137 94 G HA2 -0.193 3.917 3.960 0.249 0.000 0.237 94 G HA3 -0.193 3.917 3.960 0.249 0.000 0.237 94 G C -0.062 174.805 174.900 -0.054 0.000 1.002 94 G CA -0.051 45.000 45.100 -0.082 0.000 0.702 94 G HN 0.154 nan 8.290 nan 0.000 0.515 95 V N 0.426 120.308 119.914 -0.054 0.000 2.487 95 V HA 0.569 4.839 4.120 0.249 0.000 0.298 95 V C 0.646 176.698 176.094 -0.071 0.000 1.028 95 V CA -0.963 61.313 62.300 -0.041 0.000 0.860 95 V CB 1.731 33.547 31.823 -0.012 0.000 0.991 95 V HN 0.461 nan 8.190 nan 0.000 0.427 96 R N 4.932 125.389 120.500 -0.071 0.000 2.265 96 R HA 0.436 4.926 4.340 0.249 0.000 0.314 96 R C -0.727 175.483 176.300 -0.151 0.000 1.053 96 R CA -0.635 55.403 56.100 -0.104 0.000 0.931 96 R CB 0.632 30.881 30.300 -0.084 0.000 1.024 96 R HN 0.551 nan 8.270 nan 0.000 0.457 97 I N 8.643 129.076 120.570 -0.228 0.000 2.308 97 I HA 0.163 4.483 4.170 0.249 0.000 0.293 97 I C -1.432 174.420 176.117 -0.442 0.000 1.078 97 I CA -2.627 58.435 61.300 -0.396 0.000 1.292 97 I CB 1.008 38.711 38.000 -0.495 0.000 1.423 97 I HN 0.626 nan 8.210 nan 0.000 0.493 98 P HA 0.004 nan 4.420 nan 0.000 0.235 98 P C 0.134 177.367 177.300 -0.112 0.000 1.177 98 P CA 0.545 63.451 63.100 -0.324 0.000 0.785 98 P CB 0.136 31.477 31.700 -0.598 0.000 0.885 99 F N 0.409 120.295 119.950 -0.107 0.000 2.403 99 F HA 0.783 5.463 4.527 0.256 0.000 0.326 99 F C -2.614 173.012 175.800 -0.290 0.000 1.081 99 F CA -3.776 54.197 58.000 -0.045 0.000 1.041 99 F CB -0.605 38.404 39.000 0.015 0.000 1.234 99 F HN -0.320 nan 8.300 nan 0.000 0.503 100 P HA 0.328 nan 4.420 nan 0.000 0.274 100 P C -0.800 176.403 177.300 -0.162 0.000 1.231 100 P CA -0.070 62.661 63.100 -0.615 0.000 0.790 100 P CB 1.610 33.017 31.700 -0.489 0.000 0.951 101 I N 2.238 122.698 120.570 -0.184 0.000 2.436 101 I HA 0.348 4.667 4.170 0.249 0.000 0.289 101 I C 0.645 176.728 176.117 -0.056 0.000 1.010 101 I CA -1.163 60.045 61.300 -0.152 0.000 1.098 101 I CB 1.493 39.232 38.000 -0.436 0.000 1.266 101 I HN 0.151 nan 8.210 nan 0.000 0.434 102 I N 5.058 125.620 120.570 -0.013 0.000 2.648 102 I HA 0.192 4.511 4.170 0.249 0.000 0.284 102 I C 0.730 176.988 176.117 0.236 0.000 1.153 102 I CA 0.235 61.576 61.300 0.067 0.000 1.426 102 I CB 0.798 38.818 38.000 0.034 0.000 1.381 102 I HN 0.644 nan 8.210 nan 0.000 0.571 103 A N 4.620 127.553 122.820 0.188 0.000 2.249 103 A HA 0.407 4.876 4.320 0.249 0.000 0.314 103 A C -0.311 177.295 177.584 0.036 0.000 1.290 103 A CA -0.312 51.791 52.037 0.109 0.000 0.893 103 A CB 0.395 19.332 19.000 -0.105 0.000 1.165 103 A HN 0.724 nan 8.150 nan 0.000 0.530 104 D N 3.027 123.450 120.400 0.038 0.000 2.938 104 D HA 0.334 5.124 4.640 0.249 0.000 0.369 104 D C -2.791 173.516 176.300 0.012 0.000 1.301 104 D CA -1.539 52.477 54.000 0.025 0.000 0.805 104 D CB 0.636 41.460 40.800 0.041 0.000 1.161 104 D HN 0.228 nan 8.370 nan 0.000 0.474 105 P HA 0.149 nan 4.420 nan 0.000 0.271 105 P C -0.012 177.287 177.300 -0.001 0.000 1.216 105 P CA 0.292 63.390 63.100 -0.003 0.000 0.771 105 P CB 0.906 32.604 31.700 -0.004 0.000 0.864 106 Q N 1.510 121.306 119.800 -0.006 0.000 2.371 106 Q HA -0.179 4.311 4.340 0.249 0.000 0.169 106 Q C 1.008 177.007 176.000 -0.002 0.000 0.577 106 Q CA 0.782 56.581 55.803 -0.007 0.000 1.340 106 Q CB -2.344 26.392 28.738 -0.003 0.000 1.201 106 Q HN 0.896 nan 8.270 nan 0.000 0.984 107 G N 0.101 108.905 108.800 0.006 0.000 2.283 107 G HA2 -0.386 3.724 3.960 0.249 0.000 0.280 107 G HA3 -0.386 3.724 3.960 0.249 0.000 0.280 107 G C 0.528 175.439 174.900 0.019 0.000 1.029 107 G CA 1.249 46.360 45.100 0.017 0.000 0.840 107 G HN 0.406 nan 8.290 nan 0.000 0.505 108 T N -0.391 114.171 114.554 0.014 0.000 2.674 108 T HA -0.116 4.383 4.350 0.249 0.000 0.265 108 T C 2.583 177.291 174.700 0.013 0.000 1.039 108 T CA 1.685 63.791 62.100 0.010 0.000 1.150 108 T CB -0.144 68.728 68.868 0.006 0.000 0.864 108 T HN 0.307 nan 8.240 nan 0.000 0.427 109 V N 1.737 121.664 119.914 0.021 0.000 2.358 109 V HA -0.094 4.176 4.120 0.249 0.000 0.246 109 V C 2.934 179.051 176.094 0.039 0.000 1.047 109 V CA 1.467 63.782 62.300 0.025 0.000 1.035 109 V CB -1.292 30.555 31.823 0.041 0.000 0.658 109 V HN 0.525 nan 8.190 nan 0.000 0.452 110 A N -0.020 122.836 122.820 0.059 0.000 1.908 110 A HA -0.283 4.187 4.320 0.249 0.000 0.218 110 A C 2.407 180.047 177.584 0.092 0.000 1.181 110 A CA 2.220 54.314 52.037 0.095 0.000 0.627 110 A CB -0.577 18.477 19.000 0.090 0.000 0.818 110 A HN 0.465 nan 8.150 nan 0.000 0.445 111 R N -1.009 119.523 120.500 0.054 0.000 2.081 111 R HA -0.080 4.409 4.340 0.249 0.000 0.235 111 R C 2.404 178.720 176.300 0.026 0.000 1.131 111 R CA 1.103 57.226 56.100 0.039 0.000 0.960 111 R CB -0.164 30.146 30.300 0.017 0.000 0.856 111 R HN 0.361 nan 8.270 nan 0.000 0.436 112 R N 0.247 120.750 120.500 0.004 0.000 2.120 112 R HA -0.104 4.386 4.340 0.249 0.000 0.234 112 R C 1.876 178.148 176.300 -0.047 0.000 1.123 112 R CA 1.076 57.155 56.100 -0.036 0.000 0.975 112 R CB -0.221 30.040 30.300 -0.066 0.000 0.866 112 R HN 0.325 nan 8.270 nan 0.000 0.446 113 L N -0.532 120.693 121.223 0.005 0.000 2.607 113 L HA 0.222 4.711 4.340 0.249 0.000 0.228 113 L C 0.841 177.903 176.870 0.319 0.000 1.123 113 L CA 0.255 55.141 54.840 0.075 0.000 0.890 113 L CB 0.151 42.221 42.059 0.017 0.000 1.103 113 L HN 0.290 nan 8.230 nan 0.000 0.468 114 G N 0.995 109.914 108.800 0.199 0.000 2.246 114 G HA2 -0.281 3.829 3.960 0.249 0.000 0.273 114 G HA3 -0.281 3.829 3.960 0.249 0.000 0.273 114 G C 0.540 175.625 174.900 0.310 0.000 1.055 114 G CA 0.200 45.406 45.100 0.176 0.000 0.851 114 G HN 0.370 nan 8.290 nan 0.000 0.500 115 L N -1.030 120.397 121.223 0.340 0.000 2.607 115 L HA 0.355 4.845 4.340 0.249 0.000 0.228 115 L C 1.111 178.178 176.870 0.329 0.000 1.123 115 L CA 0.064 55.140 54.840 0.393 0.000 0.890 115 L CB 0.198 42.459 42.059 0.337 0.000 1.103 115 L HN 0.231 nan 8.230 nan 0.000 0.468 116 L N 0.178 121.564 121.223 0.272 0.000 2.259 116 L HA 0.319 4.809 4.340 0.249 0.000 0.288 116 L C 0.180 177.192 176.870 0.236 0.000 1.051 116 L CA -0.143 54.821 54.840 0.206 0.000 0.824 116 L CB 0.426 42.544 42.059 0.100 0.000 1.206 116 L HN 0.134 nan 8.230 nan 0.000 0.429 117 H N 1.155 120.241 119.070 0.026 0.000 2.850 117 H HA 0.366 5.073 4.556 0.251 0.000 0.297 117 H C 0.714 176.044 175.328 0.004 0.000 1.508 117 H CA -0.561 55.487 56.048 -0.001 0.000 1.513 117 H CB 1.711 31.470 29.762 -0.005 0.000 1.803 117 H HN 0.619 nan 8.280 nan 0.000 0.830 118 A N 0.223 123.115 122.820 0.121 0.000 2.119 118 A HA -0.136 4.333 4.320 0.249 0.000 0.217 118 A C 1.967 179.589 177.584 0.063 0.000 1.153 118 A CA 1.448 53.520 52.037 0.059 0.000 0.692 118 A CB -0.614 18.403 19.000 0.028 0.000 0.799 118 A HN 0.824 nan 8.150 nan 0.000 0.458 119 E N -0.881 119.371 120.200 0.086 0.000 2.208 119 E HA -0.003 4.497 4.350 0.249 0.000 0.193 119 E C 0.638 177.276 176.600 0.063 0.000 0.988 119 E CA 1.097 57.537 56.400 0.067 0.000 0.828 119 E CB -0.070 29.671 29.700 0.068 0.000 0.763 119 E HN 0.317 nan 8.360 nan 0.000 0.478 120 S N -1.179 114.564 115.700 0.072 0.000 2.571 120 S HA 0.573 5.193 4.470 0.249 0.000 0.284 120 S C -0.003 174.619 174.600 0.036 0.000 1.128 120 S CA -0.196 58.038 58.200 0.057 0.000 0.970 120 S CB 1.684 64.938 63.200 0.090 0.000 1.039 120 S HN 0.288 nan 8.310 nan 0.000 0.485 121 A N 3.358 126.180 122.820 0.002 0.000 2.167 121 A HA 0.177 4.646 4.320 0.249 0.000 0.214 121 A C 1.735 179.286 177.584 -0.055 0.000 1.151 121 A CA 1.454 53.481 52.037 -0.016 0.000 0.735 121 A CB -0.412 18.574 19.000 -0.023 0.000 0.802 121 A HN 0.743 nan 8.150 nan 0.000 0.467 122 T N -1.723 112.767 114.554 -0.107 0.000 2.987 122 T HA 0.213 4.713 4.350 0.249 0.000 0.248 122 T C 0.145 174.594 174.700 -0.420 0.000 0.997 122 T CA 0.012 61.945 62.100 -0.278 0.000 1.013 122 T CB 0.005 68.659 68.868 -0.356 0.000 1.077 122 T HN 0.521 nan 8.240 nan 0.000 0.483 123 H N 1.550 120.626 119.070 0.009 0.000 2.679 123 H HA 0.407 5.112 4.556 0.248 0.000 0.367 123 H C 0.130 175.473 175.328 0.024 0.000 1.162 123 H CA -0.440 55.608 56.048 -0.000 0.000 1.181 123 H CB 1.426 31.180 29.762 -0.013 0.000 1.693 123 H HN 0.284 nan 8.280 nan 0.000 0.538 124 T N -0.978 113.666 114.554 0.150 0.000 2.856 124 T HA 0.284 4.783 4.350 0.249 0.000 0.306 124 T C 1.148 175.921 174.700 0.121 0.000 1.062 124 T CA -0.613 61.564 62.100 0.129 0.000 1.083 124 T CB 0.359 69.297 68.868 0.117 0.000 0.984 124 T HN 0.410 nan 8.240 nan 0.000 0.542 125 V N 0.513 120.485 119.914 0.097 0.000 3.751 125 V HA 0.413 4.683 4.120 0.249 0.000 0.279 125 V C 0.680 176.856 176.094 0.137 0.000 1.010 125 V CA -1.053 61.283 62.300 0.060 0.000 1.015 125 V CB -0.219 31.521 31.823 -0.137 0.000 1.240 125 V HN 0.900 nan 8.190 nan 0.000 0.438 126 R N 0.996 121.593 120.500 0.161 0.000 3.171 126 R HA 0.464 4.954 4.340 0.249 0.000 0.241 126 R C 0.329 176.733 176.300 0.173 0.000 1.421 126 R CA 0.187 56.414 56.100 0.212 0.000 1.444 126 R CB 0.406 30.842 30.300 0.227 0.000 1.247 126 R HN 0.998 nan 8.270 nan 0.000 0.636 127 G N 0.545 109.434 108.800 0.147 0.000 2.448 127 G HA2 0.435 4.544 3.960 0.249 0.000 0.285 127 G HA3 0.435 4.544 3.960 0.249 0.000 0.285 127 G C -0.583 174.285 174.900 -0.053 0.000 1.176 127 G CA -0.259 44.805 45.100 -0.061 0.000 0.852 127 G HN 0.197 nan 8.290 nan 0.000 0.530 128 V N 1.114 120.826 119.914 -0.338 0.000 2.623 128 V HA 0.445 4.715 4.120 0.249 0.000 0.304 128 V C -1.253 174.600 176.094 -0.401 0.000 1.054 128 V CA -0.639 61.562 62.300 -0.165 0.000 0.882 128 V CB 1.456 33.219 31.823 -0.099 0.000 1.002 128 V HN 0.601 nan 8.190 nan 0.000 0.424 129 F N 4.642 124.574 119.950 -0.029 0.000 2.449 129 F HA 0.642 5.341 4.527 0.287 0.000 0.342 129 F C 0.050 175.775 175.800 -0.125 0.000 1.127 129 F CA -0.579 57.400 58.000 -0.035 0.000 0.975 129 F CB 1.661 40.717 39.000 0.093 0.000 1.146 129 F HN 0.258 nan 8.300 nan 0.000 0.444 130 I N 4.473 125.061 120.570 0.030 0.000 2.312 130 I HA 0.413 4.732 4.170 0.249 0.000 0.290 130 I C -0.820 175.211 176.117 -0.143 0.000 1.008 130 I CA -0.567 60.717 61.300 -0.026 0.000 1.226 130 I CB 1.103 39.153 38.000 0.084 0.000 1.371 130 I HN 0.222 nan 8.210 nan 0.000 0.468 131 V N 5.593 125.250 119.914 -0.428 0.000 2.540 131 V HA 0.304 4.574 4.120 0.249 0.000 0.302 131 V C -0.307 175.358 176.094 -0.715 0.000 1.035 131 V CA -0.822 61.094 62.300 -0.640 0.000 0.873 131 V CB 1.827 32.896 31.823 -1.256 0.000 0.992 131 V HN 0.780 nan 8.190 nan 0.000 0.428 132 D N 4.230 124.073 120.400 -0.928 0.000 2.447 132 D HA 0.396 5.186 4.640 0.249 0.000 0.265 132 D C 1.029 176.801 176.300 -0.880 0.000 1.250 132 D CA -0.067 52.906 54.000 -1.712 0.000 1.046 132 D CB 1.295 41.013 40.800 -1.803 0.000 1.095 132 D HN 0.504 nan 8.370 nan 0.000 0.555 133 A N -0.661 121.682 122.820 -0.796 0.000 2.235 133 A HA 0.008 4.478 4.320 0.249 0.000 0.208 133 A C 1.834 179.360 177.584 -0.096 0.000 1.172 133 A CA 0.357 52.279 52.037 -0.191 0.000 0.786 133 A CB -0.529 18.501 19.000 0.051 0.000 0.804 133 A HN 0.486 nan 8.150 nan 0.000 0.479 134 R N -1.366 119.035 120.500 -0.164 0.000 2.317 134 R HA 0.245 4.735 4.340 0.249 0.000 0.208 134 R C 1.197 177.469 176.300 -0.047 0.000 0.914 134 R CA 0.596 56.650 56.100 -0.077 0.000 1.060 134 R CB 0.161 30.414 30.300 -0.078 0.000 1.015 134 R HN 0.587 nan 8.270 nan 0.000 0.498 135 G N 0.465 109.226 108.800 -0.064 0.000 2.141 135 G HA2 -0.235 3.875 3.960 0.249 0.000 0.242 135 G HA3 -0.235 3.875 3.960 0.249 0.000 0.242 135 G C 0.009 174.913 174.900 0.007 0.000 0.982 135 G CA -0.069 45.051 45.100 0.034 0.000 0.662 135 G HN 0.125 nan 8.290 nan 0.000 0.527 136 V N 1.656 121.506 119.914 -0.105 0.000 2.481 136 V HA 0.511 4.780 4.120 0.249 0.000 0.286 136 V C 1.106 177.134 176.094 -0.110 0.000 1.042 136 V CA -0.748 61.506 62.300 -0.077 0.000 0.928 136 V CB 1.650 33.416 31.823 -0.097 0.000 0.986 136 V HN 0.307 nan 8.190 nan 0.000 0.462 137 I N 5.920 126.490 120.570 -0.001 0.000 2.471 137 I HA 0.238 4.557 4.170 0.249 0.000 0.286 137 I C 1.186 177.305 176.117 0.003 0.000 1.079 137 I CA -0.021 61.304 61.300 0.042 0.000 1.398 137 I CB 0.580 38.685 38.000 0.175 0.000 1.403 137 I HN 0.603 nan 8.210 nan 0.000 0.530 138 R N 3.149 123.640 120.500 -0.015 0.000 2.316 138 R HA 0.315 4.805 4.340 0.249 0.000 0.201 138 R C -0.187 176.138 176.300 0.041 0.000 0.888 138 R CA 0.313 56.416 56.100 0.004 0.000 1.041 138 R CB 0.684 30.989 30.300 0.009 0.000 1.115 138 R HN 0.564 nan 8.270 nan 0.000 0.559 139 T N 0.719 115.296 114.554 0.039 0.000 2.957 139 T HA 0.525 5.025 4.350 0.249 0.000 0.336 139 T C -1.077 173.600 174.700 -0.039 0.000 1.462 139 T CA -0.531 61.580 62.100 0.019 0.000 1.073 139 T CB 2.378 71.266 68.868 0.034 0.000 1.319 139 T HN -0.125 nan 8.240 nan 0.000 0.485 140 M N 3.115 122.658 119.600 -0.096 0.000 2.386 140 M HA 0.597 5.226 4.480 0.249 0.000 0.293 140 M C -1.601 174.516 176.300 -0.307 0.000 1.120 140 M CA -0.716 54.392 55.300 -0.320 0.000 0.909 140 M CB 2.275 34.672 32.600 -0.337 0.000 1.661 140 M HN 0.307 nan 8.290 nan 0.000 0.452 141 L N 2.424 123.360 121.223 -0.478 0.000 2.386 141 L HA 0.606 5.095 4.340 0.249 0.000 0.271 141 L C -1.650 174.943 176.870 -0.461 0.000 0.993 141 L CA -0.786 53.913 54.840 -0.235 0.000 0.819 141 L CB 1.824 43.908 42.059 0.042 0.000 1.294 141 L HN 0.612 nan 8.230 nan 0.000 0.414 142 Y N 1.541 121.882 120.300 0.068 0.000 2.526 142 Y HA 0.459 5.164 4.550 0.259 0.000 0.328 142 Y C -0.662 175.274 175.900 0.060 0.000 0.995 142 Y CA -0.601 57.523 58.100 0.039 0.000 1.304 142 Y CB 0.976 39.420 38.460 -0.026 0.000 1.096 142 Y HN 0.316 nan 8.280 nan 0.000 0.499 143 Y N 4.470 124.804 120.300 0.057 0.000 2.403 143 Y HA 0.484 5.022 4.550 -0.020 0.000 0.323 143 Y C -2.070 173.857 175.900 0.046 0.000 1.226 143 Y CA -2.600 55.530 58.100 0.050 0.000 1.235 143 Y CB 0.954 39.441 38.460 0.045 0.000 1.248 143 Y HN 0.323 nan 8.280 nan 0.000 0.489 144 P HA 0.145 nan 4.420 nan 0.000 0.283 144 P C 0.014 177.393 177.300 0.132 0.000 1.278 144 P CA -0.611 62.557 63.100 0.112 0.000 0.834 144 P CB 1.019 32.762 31.700 0.072 0.000 1.150 145 M N -0.156 119.505 119.600 0.103 0.000 2.279 145 M HA -0.116 4.514 4.480 0.249 0.000 0.264 145 M C 1.271 177.631 176.300 0.100 0.000 1.062 145 M CA 1.850 57.213 55.300 0.105 0.000 1.099 145 M CB -1.393 31.259 32.600 0.085 0.000 1.394 145 M HN 0.277 nan 8.290 nan 0.000 0.426 146 E N 0.938 121.192 120.200 0.090 0.000 2.479 146 E HA 0.139 4.639 4.350 0.249 0.000 0.193 146 E C -0.304 176.350 176.600 0.090 0.000 1.049 146 E CA 0.081 56.528 56.400 0.078 0.000 0.870 146 E CB 0.046 29.782 29.700 0.059 0.000 0.944 146 E HN 0.547 nan 8.360 nan 0.000 0.492 147 L N 0.783 122.080 121.223 0.124 0.000 2.441 147 L HA 0.593 5.083 4.340 0.249 0.000 0.270 147 L C -0.223 176.758 176.870 0.183 0.000 0.973 147 L CA -0.468 54.462 54.840 0.149 0.000 0.842 147 L CB 1.972 44.132 42.059 0.167 0.000 1.239 147 L HN 0.012 nan 8.230 nan 0.000 0.406 148 G N 3.708 112.581 108.800 0.122 0.000 2.527 148 G HA2 0.383 4.493 3.960 0.249 0.000 0.248 148 G HA3 0.383 4.493 3.960 0.249 0.000 0.248 148 G C -0.165 174.714 174.900 -0.036 0.000 1.231 148 G CA -0.586 44.550 45.100 0.059 0.000 0.838 148 G HN 0.729 nan 8.290 nan 0.000 0.570 149 R N -0.711 119.639 120.500 -0.249 0.000 2.707 149 R HA 0.240 4.729 4.340 0.249 0.000 0.270 149 R C -0.348 175.757 176.300 -0.325 0.000 1.083 149 R CA -0.595 55.166 56.100 -0.566 0.000 1.182 149 R CB 0.569 30.455 30.300 -0.690 0.000 1.084 149 R HN 0.318 nan 8.270 nan 0.000 0.528 150 L N 2.680 123.727 121.223 -0.293 0.000 2.287 150 L HA 0.142 4.632 4.340 0.249 0.000 0.280 150 L C 0.454 177.167 176.870 -0.261 0.000 1.055 150 L CA 0.112 54.842 54.840 -0.183 0.000 0.863 150 L CB 1.417 43.442 42.059 -0.057 0.000 1.245 150 L HN 0.527 nan 8.230 nan 0.000 0.432 151 V N 3.018 122.713 119.914 -0.365 0.000 2.626 151 V HA -0.170 4.099 4.120 0.249 0.000 0.252 151 V C 1.616 177.514 176.094 -0.327 0.000 1.067 151 V CA 1.598 63.604 62.300 -0.490 0.000 1.081 151 V CB -0.626 30.727 31.823 -0.784 0.000 0.686 151 V HN 0.731 nan 8.190 nan 0.000 0.468 152 D N 0.066 120.314 120.400 -0.253 0.000 2.218 152 D HA -0.187 4.603 4.640 0.249 0.000 0.204 152 D C 2.161 178.360 176.300 -0.170 0.000 0.976 152 D CA 1.352 55.219 54.000 -0.221 0.000 0.853 152 D CB 0.042 40.783 40.800 -0.100 0.000 0.939 152 D HN 0.539 nan 8.370 nan 0.000 0.481 153 E N 0.989 121.121 120.200 -0.114 0.000 2.150 153 E HA -0.090 4.410 4.350 0.249 0.000 0.193 153 E C 2.099 178.663 176.600 -0.060 0.000 0.985 153 E CA 0.533 56.903 56.400 -0.050 0.000 0.814 153 E CB -0.270 29.427 29.700 -0.005 0.000 0.752 153 E HN 0.292 nan 8.360 nan 0.000 0.466 154 I N 0.131 120.645 120.570 -0.093 0.000 2.252 154 I HA -0.257 4.062 4.170 0.249 0.000 0.245 154 I C 2.273 178.353 176.117 -0.062 0.000 1.102 154 I CA 0.828 62.117 61.300 -0.019 0.000 1.385 154 I CB -0.309 37.726 38.000 0.057 0.000 1.064 154 I HN 0.155 nan 8.210 nan 0.000 0.414 155 L N 0.331 121.362 121.223 -0.320 0.000 2.012 155 L HA -0.256 4.233 4.340 0.249 0.000 0.210 155 L C 2.839 179.453 176.870 -0.427 0.000 1.073 155 L CA 1.497 55.901 54.840 -0.726 0.000 0.748 155 L CB -0.611 40.536 42.059 -1.519 0.000 0.891 155 L HN 0.230 nan 8.230 nan 0.000 0.431 156 R N 0.474 120.871 120.500 -0.170 0.000 2.091 156 R HA -0.184 4.306 4.340 0.249 0.000 0.238 156 R C 2.320 178.676 176.300 0.094 0.000 1.136 156 R CA 1.589 57.776 56.100 0.145 0.000 0.959 156 R CB -0.288 30.116 30.300 0.174 0.000 0.856 156 R HN 0.297 nan 8.270 nan 0.000 0.437 157 I N 0.591 121.181 120.570 0.034 0.000 2.099 157 I HA -0.321 3.999 4.170 0.249 0.000 0.239 157 I C 2.463 178.587 176.117 0.011 0.000 1.066 157 I CA 1.758 63.082 61.300 0.039 0.000 1.324 157 I CB -0.398 37.629 38.000 0.044 0.000 1.037 157 I HN 0.155 nan 8.210 nan 0.000 0.401 158 V N -0.678 119.220 119.914 -0.027 0.000 2.343 158 V HA -0.258 4.012 4.120 0.249 0.000 0.247 158 V C 2.532 178.477 176.094 -0.248 0.000 1.051 158 V CA 2.032 64.246 62.300 -0.143 0.000 1.036 158 V CB -0.935 30.817 31.823 -0.118 0.000 0.654 158 V HN 0.297 nan 8.190 nan 0.000 0.451 159 K N 2.033 122.365 120.400 -0.114 0.000 2.009 159 K HA -0.068 4.402 4.320 0.249 0.000 0.210 159 K C 2.142 178.709 176.600 -0.056 0.000 1.049 159 K CA 2.313 58.580 56.287 -0.034 0.000 0.929 159 K CB -1.194 31.438 32.500 0.220 0.000 0.714 159 K HN 0.573 nan 8.250 nan 0.000 0.440 160 A N 0.397 123.209 122.820 -0.012 0.000 1.933 160 A HA -0.064 4.406 4.320 0.249 0.000 0.218 160 A C 2.290 179.780 177.584 -0.157 0.000 1.175 160 A CA 1.552 53.508 52.037 -0.135 0.000 0.628 160 A CB -0.621 18.345 19.000 -0.056 0.000 0.814 160 A HN 0.328 nan 8.150 nan 0.000 0.444 161 L N -0.799 120.374 121.223 -0.083 0.000 2.056 161 L HA -0.178 4.312 4.340 0.249 0.000 0.207 161 L C 2.579 179.440 176.870 -0.016 0.000 1.078 161 L CA 1.608 56.454 54.840 0.010 0.000 0.749 161 L CB -0.397 41.778 42.059 0.193 0.000 0.901 161 L HN 0.334 nan 8.230 nan 0.000 0.433 162 K N -0.398 119.871 120.400 -0.219 0.000 2.097 162 K HA -0.198 4.272 4.320 0.249 0.000 0.206 162 K C 2.029 178.570 176.600 -0.098 0.000 1.049 162 K CA 1.062 57.219 56.287 -0.216 0.000 0.933 162 K CB -0.188 32.049 32.500 -0.439 0.000 0.717 162 K HN 0.062 nan 8.250 nan 0.000 0.442 163 L N 0.678 121.822 121.223 -0.132 0.000 2.027 163 L HA -0.059 4.430 4.340 0.249 0.000 0.206 163 L C 2.266 179.062 176.870 -0.123 0.000 1.074 163 L CA 1.866 56.628 54.840 -0.130 0.000 0.745 163 L CB -1.177 40.752 42.059 -0.217 0.000 0.898 163 L HN 0.225 nan 8.230 nan 0.000 0.433 164 G N -1.196 107.517 108.800 -0.146 0.000 2.440 164 G HA2 -0.301 3.809 3.960 0.249 0.000 0.218 164 G HA3 -0.301 3.809 3.960 0.249 0.000 0.218 164 G C 1.285 176.168 174.900 -0.029 0.000 1.154 164 G CA 0.975 46.012 45.100 -0.105 0.000 0.767 164 G HN 0.378 nan 8.290 nan 0.000 0.552 165 D N 0.558 120.969 120.400 0.018 0.000 2.097 165 D HA -0.106 4.684 4.640 0.249 0.000 0.197 165 D C 3.022 179.348 176.300 0.044 0.000 0.984 165 D CA 1.658 55.696 54.000 0.062 0.000 0.826 165 D CB -0.411 40.477 40.800 0.148 0.000 0.973 165 D HN 0.458 nan 8.370 nan 0.000 0.460 166 S N -0.123 115.594 115.700 0.029 0.000 2.406 166 S HA -0.032 4.588 4.470 0.249 0.000 0.228 166 S C 1.952 176.562 174.600 0.017 0.000 1.020 166 S CA 0.507 58.722 58.200 0.026 0.000 0.965 166 S CB -0.396 62.814 63.200 0.017 0.000 0.798 166 S HN 0.223 nan 8.310 nan 0.000 0.488 167 L N 0.232 121.455 121.223 -0.000 0.000 2.607 167 L HA 0.345 4.834 4.340 0.249 0.000 0.228 167 L C 0.136 177.011 176.870 0.008 0.000 1.123 167 L CA -0.181 54.661 54.840 0.004 0.000 0.890 167 L CB -0.435 41.619 42.059 -0.008 0.000 1.103 167 L HN 0.181 nan 8.230 nan 0.000 0.468 168 K N 1.391 121.794 120.400 0.005 0.000 3.257 168 K HA -0.155 4.315 4.320 0.249 0.000 0.270 168 K C -0.519 176.075 176.600 -0.010 0.000 0.984 168 K CA 0.452 56.743 56.287 0.007 0.000 0.739 168 K CB -0.922 31.591 32.500 0.023 0.000 1.351 168 K HN 0.203 nan 8.250 nan 0.000 0.463 169 R N -0.417 120.062 120.500 -0.035 0.000 2.771 169 R HA 0.661 5.151 4.340 0.249 0.000 0.274 169 R C -0.427 175.823 176.300 -0.083 0.000 0.987 169 R CA -0.519 55.547 56.100 -0.058 0.000 0.908 169 R CB 1.881 32.139 30.300 -0.071 0.000 1.213 169 R HN 0.231 nan 8.270 nan 0.000 0.468 170 A N 1.313 124.083 122.820 -0.084 0.000 2.279 170 A HA 0.634 5.104 4.320 0.249 0.000 0.303 170 A C -0.440 177.054 177.584 -0.150 0.000 1.108 170 A CA -0.502 51.475 52.037 -0.100 0.000 0.830 170 A CB 0.960 19.913 19.000 -0.080 0.000 1.106 170 A HN 0.318 nan 8.150 nan 0.000 0.493 171 V N 3.406 123.220 119.914 -0.166 0.000 2.409 171 V HA 0.413 4.683 4.120 0.249 0.000 0.291 171 V C -1.977 174.057 176.094 -0.100 0.000 1.020 171 V CA -1.174 60.980 62.300 -0.243 0.000 0.848 171 V CB 1.341 32.971 31.823 -0.323 0.000 0.990 171 V HN 0.939 nan 8.190 nan 0.000 0.430 172 P HA 0.300 nan 4.420 nan 0.000 0.274 172 P C -0.211 177.139 177.300 0.082 0.000 1.246 172 P CA -0.233 62.883 63.100 0.027 0.000 0.795 172 P CB 0.821 32.559 31.700 0.063 0.000 1.006 173 A N 1.695 124.544 122.820 0.048 0.000 2.587 173 A HA -0.012 4.457 4.320 0.249 0.000 0.235 173 A C 0.840 178.477 177.584 0.087 0.000 1.044 173 A CA 0.798 52.868 52.037 0.056 0.000 0.754 173 A CB -0.902 18.116 19.000 0.031 0.000 0.968 173 A HN 0.755 nan 8.150 nan 0.000 0.509 174 D N -1.004 119.449 120.400 0.090 0.000 3.079 174 D HA -0.185 4.605 4.640 0.249 0.000 0.214 174 D C -0.195 176.157 176.300 0.088 0.000 1.145 174 D CA 1.593 55.633 54.000 0.067 0.000 0.958 174 D CB -1.848 38.965 40.800 0.021 0.000 1.117 174 D HN 0.807 nan 8.370 nan 0.000 0.416 175 W N 3.027 124.311 121.300 -0.026 0.000 2.193 175 W HA 0.198 5.001 4.660 0.238 0.000 0.338 175 W C -1.493 175.011 176.519 -0.025 0.000 1.310 175 W CA -0.830 56.497 57.345 -0.029 0.000 1.243 175 W CB 0.564 30.010 29.460 -0.023 0.000 1.165 175 W HN -0.129 nan 8.180 nan 0.000 0.566 176 P HA 0.050 nan 4.420 nan 0.000 0.253 176 P C -0.487 176.440 177.300 -0.623 0.000 1.459 176 P CA 0.496 62.692 63.100 -1.508 0.000 0.908 176 P CB 0.265 30.931 31.700 -1.723 0.000 1.470 177 N N 0.646 119.151 118.700 -0.325 0.000 2.535 177 N HA 0.051 4.941 4.740 0.249 0.000 0.294 177 N C 0.007 175.454 175.510 -0.105 0.000 1.408 177 N CA -0.170 52.766 53.050 -0.190 0.000 0.927 177 N CB -0.180 38.215 38.487 -0.152 0.000 1.276 177 N HN 0.225 nan 8.380 nan 0.000 0.505 178 N N 1.094 119.745 118.700 -0.081 0.000 2.492 178 N HA -0.018 4.872 4.740 0.249 0.000 0.262 178 N C 0.510 175.980 175.510 -0.067 0.000 1.202 178 N CA 0.374 53.404 53.050 -0.033 0.000 0.926 178 N CB 1.103 39.597 38.487 0.012 0.000 1.078 178 N HN 0.174 nan 8.380 nan 0.000 0.454 179 E N 2.846 123.017 120.200 -0.049 0.000 2.347 179 E HA -0.050 4.449 4.350 0.249 0.000 0.196 179 E C 1.248 177.802 176.600 -0.076 0.000 1.008 179 E CA 0.815 57.182 56.400 -0.055 0.000 0.852 179 E CB 0.313 29.993 29.700 -0.034 0.000 0.783 179 E HN 0.671 nan 8.360 nan 0.000 0.505 180 I N 0.242 120.755 120.570 -0.096 0.000 2.556 180 I HA -0.013 4.307 4.170 0.249 0.000 0.251 180 I C 2.076 178.012 176.117 -0.302 0.000 1.105 180 I CA 0.779 61.986 61.300 -0.155 0.000 1.436 180 I CB 0.138 38.073 38.000 -0.109 0.000 1.139 180 I HN 0.105 nan 8.210 nan 0.000 0.438 181 I N -2.407 117.930 120.570 -0.387 0.000 4.225 181 I HA 0.545 4.865 4.170 0.249 0.000 0.327 181 I C 1.106 176.970 176.117 -0.421 0.000 1.422 181 I CA 0.048 60.887 61.300 -0.769 0.000 1.150 181 I CB 0.428 37.557 38.000 -1.452 0.000 1.192 181 I HN 0.244 nan 8.210 nan 0.000 0.440 182 G N 3.870 112.548 108.800 -0.203 0.000 2.574 182 G HA2 -0.398 3.711 3.960 0.249 0.000 0.301 182 G HA3 -0.398 3.711 3.960 0.249 0.000 0.301 182 G C 0.673 175.513 174.900 -0.100 0.000 1.166 182 G CA 0.827 45.852 45.100 -0.124 0.000 0.971 182 G HN 0.768 nan 8.290 nan 0.000 0.542 183 E N 1.792 121.961 120.200 -0.052 0.000 2.465 183 E HA 0.406 4.906 4.350 0.249 0.000 0.191 183 E C 1.277 178.141 176.600 0.439 0.000 1.053 183 E CA 0.317 56.727 56.400 0.016 0.000 0.869 183 E CB -0.077 29.575 29.700 -0.081 0.000 0.977 183 E HN 0.932 nan 8.360 nan 0.000 0.483 184 G N 1.484 110.468 108.800 0.307 0.000 2.559 184 G HA2 0.297 4.407 3.960 0.249 0.000 0.235 184 G HA3 0.297 4.407 3.960 0.249 0.000 0.235 184 G C -0.415 174.707 174.900 0.370 0.000 1.266 184 G CA -0.288 45.082 45.100 0.450 0.000 0.847 184 G HN 0.148 nan 8.290 nan 0.000 0.583 185 L N 0.512 121.931 121.223 0.327 0.000 2.333 185 L HA 0.501 4.991 4.340 0.249 0.000 0.269 185 L C -0.073 176.893 176.870 0.161 0.000 1.010 185 L CA -0.889 54.016 54.840 0.108 0.000 0.818 185 L CB 2.198 44.242 42.059 -0.025 0.000 1.306 185 L HN 0.337 nan 8.230 nan 0.000 0.430 186 I N 1.672 122.272 120.570 0.051 0.000 2.385 186 I HA 0.233 4.553 4.170 0.249 0.000 0.294 186 I C -0.225 175.876 176.117 -0.026 0.000 0.988 186 I CA -0.773 60.560 61.300 0.057 0.000 1.265 186 I CB 1.957 39.934 38.000 -0.040 0.000 1.388 186 I HN 0.185 nan 8.210 nan 0.000 0.480 187 V N 7.923 127.791 119.914 -0.077 0.000 2.470 187 V HA 0.146 4.416 4.120 0.249 0.000 0.276 187 V C -2.062 173.984 176.094 -0.080 0.000 1.040 187 V CA -1.534 60.663 62.300 -0.171 0.000 1.008 187 V CB 0.254 31.799 31.823 -0.463 0.000 0.990 187 V HN 0.599 nan 8.190 nan 0.000 0.477 188 P HA 0.084 nan 4.420 nan 0.000 0.262 188 P C -2.269 175.052 177.300 0.036 0.000 1.182 188 P CA -0.498 62.599 63.100 -0.006 0.000 0.761 188 P CB -0.152 31.550 31.700 0.004 0.000 0.795 189 P HA 0.204 nan 4.420 nan 0.000 0.272 189 P C -2.559 174.873 177.300 0.219 0.000 1.230 189 P CA -1.503 61.696 63.100 0.166 0.000 0.788 189 P CB -0.556 31.255 31.700 0.185 0.000 0.949 190 P HA 0.075 nan 4.420 nan 0.000 0.269 190 P C 0.763 178.227 177.300 0.274 0.000 1.209 190 P CA 0.270 63.537 63.100 0.278 0.000 0.776 190 P CB 0.060 31.947 31.700 0.311 0.000 0.876 191 T N -3.306 111.338 114.554 0.149 0.000 3.040 191 T HA 0.199 4.698 4.350 0.249 0.000 0.266 191 T C 0.433 175.163 174.700 0.051 0.000 1.005 191 T CA -0.027 62.141 62.100 0.114 0.000 0.906 191 T CB -0.468 68.449 68.868 0.081 0.000 1.082 191 T HN 0.528 nan 8.240 nan 0.000 0.531 192 T N -1.879 112.683 114.554 0.013 0.000 2.906 192 T HA 0.511 5.011 4.350 0.249 0.000 0.295 192 T C 0.654 175.279 174.700 -0.125 0.000 1.075 192 T CA -0.733 61.341 62.100 -0.042 0.000 1.005 192 T CB 2.610 71.464 68.868 -0.023 0.000 1.136 192 T HN -0.005 nan 8.240 nan 0.000 0.498 193 E N 0.308 120.417 120.200 -0.152 0.000 2.085 193 E HA -0.195 4.305 4.350 0.249 0.000 0.194 193 E C 0.986 177.481 176.600 -0.174 0.000 0.994 193 E CA 1.581 57.846 56.400 -0.224 0.000 0.801 193 E CB 0.012 29.614 29.700 -0.164 0.000 0.743 193 E HN 0.675 nan 8.360 nan 0.000 0.453 194 D N -0.012 120.330 120.400 -0.098 0.000 2.144 194 D HA -0.170 4.619 4.640 0.249 0.000 0.200 194 D C 1.833 178.106 176.300 -0.044 0.000 0.978 194 D CA 0.753 54.715 54.000 -0.063 0.000 0.833 194 D CB -0.281 40.497 40.800 -0.036 0.000 0.961 194 D HN 0.254 nan 8.370 nan 0.000 0.470 195 Q N 0.371 120.152 119.800 -0.032 0.000 2.084 195 Q HA -0.159 4.331 4.340 0.249 0.000 0.202 195 Q C 2.021 178.035 176.000 0.023 0.000 0.978 195 Q CA 1.621 57.431 55.803 0.012 0.000 0.844 195 Q CB -0.050 28.709 28.738 0.035 0.000 0.898 195 Q HN 0.197 nan 8.270 nan 0.000 0.426 196 A N 1.096 123.883 122.820 -0.055 0.000 1.908 196 A HA -0.232 4.237 4.320 0.249 0.000 0.218 196 A C 2.097 179.661 177.584 -0.033 0.000 1.181 196 A CA 1.648 53.643 52.037 -0.071 0.000 0.627 196 A CB -0.643 17.986 19.000 -0.618 0.000 0.818 196 A HN 0.432 nan 8.150 nan 0.000 0.445 197 R N -0.525 119.923 120.500 -0.087 0.000 2.075 197 R HA -0.052 4.437 4.340 0.249 0.000 0.232 197 R C 2.316 178.623 176.300 0.012 0.000 1.126 197 R CA 1.393 57.469 56.100 -0.040 0.000 0.963 197 R CB -0.404 29.862 30.300 -0.057 0.000 0.858 197 R HN 0.429 nan 8.270 nan 0.000 0.435 198 A N 0.986 123.816 122.820 0.016 0.000 1.902 198 A HA -0.195 4.275 4.320 0.249 0.000 0.217 198 A C 2.187 179.807 177.584 0.060 0.000 1.181 198 A CA 1.536 53.591 52.037 0.031 0.000 0.623 198 A CB -0.565 18.452 19.000 0.029 0.000 0.818 198 A HN 0.407 nan 8.150 nan 0.000 0.443 199 R N -1.373 119.188 120.500 0.101 0.000 2.081 199 R HA -0.117 4.372 4.340 0.249 0.000 0.235 199 R C 2.035 178.421 176.300 0.143 0.000 1.131 199 R CA 1.767 57.962 56.100 0.159 0.000 0.960 199 R CB -0.248 30.191 30.300 0.232 0.000 0.856 199 R HN 0.384 nan 8.270 nan 0.000 0.436 200 M N 0.597 120.277 119.600 0.133 0.000 2.132 200 M HA -0.116 4.514 4.480 0.249 0.000 0.263 200 M C 1.816 178.151 176.300 0.059 0.000 1.065 200 M CA 1.672 57.038 55.300 0.111 0.000 1.122 200 M CB -0.819 31.857 32.600 0.126 0.000 1.365 200 M HN 0.197 nan 8.290 nan 0.000 0.411 201 E N 0.202 120.427 120.200 0.042 0.000 2.204 201 E HA -0.134 4.365 4.350 0.249 0.000 0.194 201 E C 2.014 178.615 176.600 0.002 0.000 0.989 201 E CA 1.466 57.877 56.400 0.018 0.000 0.824 201 E CB -0.091 29.616 29.700 0.012 0.000 0.756 201 E HN 0.577 nan 8.360 nan 0.000 0.477 202 S N -0.086 115.614 115.700 0.000 0.000 2.399 202 S HA -0.098 4.521 4.470 0.249 0.000 0.231 202 S C 1.909 176.471 174.600 -0.064 0.000 1.022 202 S CA 0.888 59.067 58.200 -0.035 0.000 0.983 202 S CB -0.530 62.642 63.200 -0.047 0.000 0.803 202 S HN 0.384 nan 8.310 nan 0.000 0.480 203 G N 1.195 109.966 108.800 -0.049 0.000 2.203 203 G HA2 -0.407 3.702 3.960 0.249 0.000 0.263 203 G HA3 -0.407 3.702 3.960 0.249 0.000 0.263 203 G C 0.574 175.389 174.900 -0.142 0.000 1.012 203 G CA 0.781 45.840 45.100 -0.068 0.000 0.749 203 G HN 0.688 nan 8.290 nan 0.000 0.512 204 Q N -1.418 118.236 119.800 -0.243 0.000 2.167 204 Q HA 0.070 4.560 4.340 0.249 0.000 0.202 204 Q C 0.385 176.052 176.000 -0.554 0.000 0.970 204 Q CA 0.850 56.361 55.803 -0.488 0.000 0.855 204 Q CB 0.061 28.323 28.738 -0.793 0.000 0.911 204 Q HN 0.706 nan 8.270 nan 0.000 0.438 205 Y N -0.459 119.786 120.300 -0.091 0.000 2.524 205 Y HA 0.437 5.138 4.550 0.251 0.000 0.344 205 Y C -0.294 175.465 175.900 -0.236 0.000 1.012 205 Y CA -1.415 56.589 58.100 -0.160 0.000 1.068 205 Y CB 1.225 39.626 38.460 -0.099 0.000 1.249 205 Y HN -0.185 nan 8.280 nan 0.000 0.468 206 R N 1.437 121.773 120.500 -0.273 0.000 2.590 206 R HA 0.378 4.868 4.340 0.249 0.000 0.274 206 R C -0.561 175.567 176.300 -0.286 0.000 1.061 206 R CA 0.111 55.939 56.100 -0.453 0.000 1.081 206 R CB 0.483 30.151 30.300 -1.053 0.000 0.984 206 R HN 0.787 nan 8.270 nan 0.000 0.448 207 S N 1.517 117.150 115.700 -0.113 0.000 2.537 207 S HA 0.332 4.952 4.470 0.249 0.000 0.270 207 S C -0.000 174.528 174.600 -0.119 0.000 1.142 207 S CA -1.026 57.149 58.200 -0.043 0.000 0.870 207 S CB 1.315 64.509 63.200 -0.010 0.000 1.112 207 S HN 0.518 nan 8.310 nan 0.000 0.466 208 L N 0.494 121.547 121.223 -0.284 0.000 2.575 208 L HA 0.499 4.989 4.340 0.249 0.000 0.228 208 L C 0.219 176.869 176.870 -0.367 0.000 1.075 208 L CA 0.414 55.025 54.840 -0.381 0.000 0.867 208 L CB 0.166 41.824 42.059 -0.668 0.000 1.097 208 L HN 0.747 nan 8.230 nan 0.000 0.485 209 D N -2.214 117.906 120.400 -0.467 0.000 2.692 209 D HA 0.030 4.820 4.640 0.249 0.000 0.290 209 D C 0.036 176.100 176.300 -0.394 0.000 1.281 209 D CA -0.558 53.153 54.000 -0.482 0.000 0.804 209 D CB 0.523 40.807 40.800 -0.861 0.000 1.331 209 D HN 0.037 nan 8.370 nan 0.000 0.432 210 W N 1.139 122.390 121.300 -0.081 0.000 2.364 210 W HA -0.070 4.741 4.660 0.251 0.000 0.281 210 W C 1.144 177.727 176.519 0.106 0.000 1.219 210 W CA 0.677 58.051 57.345 0.048 0.000 1.220 210 W CB -0.868 28.669 29.460 0.128 0.000 1.127 210 W HN 0.524 nan 8.180 nan 0.000 0.556 211 W N -1.601 119.372 121.300 -0.545 0.000 3.278 211 W HA 0.334 5.142 4.660 0.246 0.000 0.308 211 W C -0.290 176.147 176.519 -0.137 0.000 1.253 211 W CA -0.736 56.317 57.345 -0.487 0.000 1.759 211 W CB -1.480 27.346 29.460 -1.057 0.000 1.093 211 W HN -0.147 nan 8.180 nan 0.000 0.648 212 F N 2.341 121.916 119.950 -0.625 0.000 2.686 212 F HA 0.453 5.131 4.527 0.251 0.000 0.365 212 F C -0.836 174.848 175.800 -0.193 0.000 1.196 212 F CA -0.428 57.292 58.000 -0.466 0.000 1.198 212 F CB 0.245 38.688 39.000 -0.928 0.000 1.454 212 F HN -0.334 nan 8.300 nan 0.000 0.539 213 C N 4.492 123.950 119.300 0.264 0.000 2.435 213 C HA 0.633 5.242 4.460 0.249 0.000 0.333 213 C C -0.770 174.376 174.990 0.259 0.000 1.202 213 C CA -0.516 58.606 59.018 0.174 0.000 1.830 213 C CB 1.064 28.788 27.740 -0.026 0.000 2.326 213 C HN 0.884 nan 8.230 nan 0.000 0.507 214 W N 2.228 123.538 121.300 0.017 0.000 3.075 214 W HA 0.693 5.505 4.660 0.253 0.000 0.334 214 W C -1.552 175.016 176.519 0.082 0.000 1.243 214 W CA -0.804 56.558 57.345 0.028 0.000 1.170 214 W CB 0.829 30.364 29.460 0.125 0.000 1.452 214 W HN 0.716 nan 8.180 nan 0.000 0.572 215 D N -0.581 119.959 120.400 0.233 0.000 2.895 215 D HA 0.481 5.270 4.640 0.249 0.000 0.320 215 D C -0.629 175.835 176.300 0.275 0.000 1.249 215 D CA -0.404 53.639 54.000 0.071 0.000 0.997 215 D CB 1.133 42.006 40.800 0.122 0.000 1.430 215 D HN 0.286 nan 8.370 nan 0.000 0.558 216 T N -2.650 112.008 114.554 0.174 0.000 3.504 216 T HA 0.426 4.925 4.350 0.249 0.000 0.286 216 T C -2.011 172.779 174.700 0.151 0.000 1.530 216 T CA -0.861 61.373 62.100 0.222 0.000 1.652 216 T CB 0.757 69.755 68.868 0.217 0.000 0.895 216 T HN 0.286 nan 8.240 nan 0.000 0.674 217 P HA 0.317 nan 4.420 nan 0.000 0.240 217 P C 0.595 177.953 177.300 0.096 0.000 1.190 217 P CA -0.083 63.076 63.100 0.099 0.000 0.781 217 P CB 0.035 31.785 31.700 0.084 0.000 0.931 218 A N 1.235 124.137 122.820 0.137 0.000 2.440 218 A HA 0.407 4.877 4.320 0.249 0.000 0.251 218 A C 0.835 178.493 177.584 0.122 0.000 1.089 218 A CA -0.161 51.966 52.037 0.150 0.000 0.779 218 A CB -0.082 19.092 19.000 0.290 0.000 1.022 218 A HN 0.322 nan 8.150 nan 0.000 0.492 219 S N 2.153 117.906 115.700 0.088 0.000 2.584 219 S HA 0.128 4.747 4.470 0.249 0.000 0.270 219 S C 1.197 175.827 174.600 0.051 0.000 1.346 219 S CA 0.111 58.346 58.200 0.058 0.000 1.018 219 S CB 0.612 63.835 63.200 0.037 0.000 0.899 219 S HN 0.804 nan 8.310 nan 0.000 0.542 220 R N 0.588 121.103 120.500 0.025 0.000 2.105 220 R HA -0.152 4.337 4.340 0.249 0.000 0.239 220 R C 1.092 177.381 176.300 -0.019 0.000 1.135 220 R CA 2.057 58.157 56.100 -0.001 0.000 0.967 220 R CB -0.515 29.778 30.300 -0.011 0.000 0.861 220 R HN 0.767 nan 8.270 nan 0.000 0.442 221 D N 0.378 120.771 120.400 -0.012 0.000 2.097 221 D HA -0.151 4.639 4.640 0.249 0.000 0.195 221 D C 1.452 177.732 176.300 -0.033 0.000 0.989 221 D CA 1.233 55.216 54.000 -0.029 0.000 0.827 221 D CB -0.330 40.458 40.800 -0.019 0.000 0.966 221 D HN 0.226 nan 8.370 nan 0.000 0.456 222 D N -0.080 120.328 120.400 0.012 0.000 2.117 222 D HA -0.085 4.704 4.640 0.249 0.000 0.198 222 D C 2.312 178.649 176.300 0.062 0.000 0.982 222 D CA 0.376 54.409 54.000 0.055 0.000 0.828 222 D CB -0.188 40.680 40.800 0.113 0.000 0.967 222 D HN 0.052 nan 8.370 nan 0.000 0.464 223 V N 1.405 121.340 119.914 0.036 0.000 2.295 223 V HA -0.223 4.046 4.120 0.249 0.000 0.246 223 V C 2.308 178.251 176.094 -0.252 0.000 1.049 223 V CA 1.689 63.905 62.300 -0.141 0.000 1.024 223 V CB -0.415 31.341 31.823 -0.112 0.000 0.648 223 V HN 0.208 nan 8.190 nan 0.000 0.447 224 E N -0.601 119.492 120.200 -0.178 0.000 2.106 224 E HA -0.181 4.318 4.350 0.249 0.000 0.192 224 E C 2.317 178.758 176.600 -0.265 0.000 0.984 224 E CA 0.872 57.153 56.400 -0.199 0.000 0.806 224 E CB -0.095 29.524 29.700 -0.136 0.000 0.750 224 E HN 0.569 nan 8.360 nan 0.000 0.458 225 E N 0.672 120.710 120.200 -0.269 0.000 2.077 225 E HA -0.169 4.331 4.350 0.249 0.000 0.193 225 E C 2.083 178.198 176.600 -0.808 0.000 0.989 225 E CA 0.992 57.137 56.400 -0.425 0.000 0.800 225 E CB -0.171 29.360 29.700 -0.282 0.000 0.746 225 E HN 0.208 nan 8.360 nan 0.000 0.452 226 A N 1.406 123.894 122.820 -0.553 0.000 1.877 226 A HA -0.200 4.269 4.320 0.249 0.000 0.216 226 A C 2.221 179.533 177.584 -0.455 0.000 1.186 226 A CA 1.726 53.461 52.037 -0.504 0.000 0.620 226 A CB -0.523 18.402 19.000 -0.125 0.000 0.822 226 A HN 0.127 nan 8.150 nan 0.000 0.443 227 R N -0.470 119.787 120.500 -0.406 0.000 2.096 227 R HA -0.147 4.342 4.340 0.249 0.000 0.235 227 R C 2.423 178.573 176.300 -0.250 0.000 1.127 227 R CA 1.619 57.538 56.100 -0.302 0.000 0.968 227 R CB -0.276 29.855 30.300 -0.282 0.000 0.861 227 R HN 0.568 nan 8.270 nan 0.000 0.440 228 R N -0.405 119.905 120.500 -0.317 0.000 2.120 228 R HA -0.180 4.309 4.340 0.249 0.000 0.234 228 R C 1.707 177.923 176.300 -0.140 0.000 1.123 228 R CA 1.758 57.718 56.100 -0.233 0.000 0.975 228 R CB -0.340 29.809 30.300 -0.252 0.000 0.866 228 R HN 0.416 nan 8.270 nan 0.000 0.446 229 Y N 0.476 120.709 120.300 -0.112 0.000 2.181 229 Y HA -0.228 4.473 4.550 0.252 0.000 0.288 229 Y C 2.290 178.129 175.900 -0.102 0.000 1.146 229 Y CA 0.758 58.786 58.100 -0.120 0.000 1.164 229 Y CB -0.143 38.237 38.460 -0.134 0.000 0.982 229 Y HN 0.042 nan 8.280 nan 0.000 0.515 230 L N -0.198 121.048 121.223 0.038 0.000 2.109 230 L HA -0.167 4.323 4.340 0.249 0.000 0.207 230 L C 2.655 179.508 176.870 -0.028 0.000 1.086 230 L CA 1.066 55.903 54.840 -0.005 0.000 0.760 230 L CB -0.510 41.528 42.059 -0.035 0.000 0.910 230 L HN 0.166 nan 8.230 nan 0.000 0.437 231 R N 0.799 121.269 120.500 -0.050 0.000 2.083 231 R HA -0.241 4.248 4.340 0.249 0.000 0.237 231 R C 2.492 178.773 176.300 -0.032 0.000 1.137 231 R CA 1.934 58.004 56.100 -0.049 0.000 0.951 231 R CB -0.220 30.040 30.300 -0.067 0.000 0.851 231 R HN 0.210 nan 8.270 nan 0.000 0.434 232 R N 0.044 120.531 120.500 -0.022 0.000 2.091 232 R HA -0.127 4.362 4.340 0.249 0.000 0.238 232 R C 2.135 178.423 176.300 -0.019 0.000 1.136 232 R CA 1.642 57.733 56.100 -0.015 0.000 0.959 232 R CB -0.403 29.896 30.300 -0.002 0.000 0.856 232 R HN 0.340 nan 8.270 nan 0.000 0.437 233 A N 0.500 123.308 122.820 -0.019 0.000 1.940 233 A HA -0.123 4.347 4.320 0.249 0.000 0.219 233 A C 2.232 179.803 177.584 -0.022 0.000 1.176 233 A CA 1.813 53.834 52.037 -0.027 0.000 0.631 233 A CB -0.641 18.344 19.000 -0.025 0.000 0.814 233 A HN 0.563 nan 8.150 nan 0.000 0.446 234 A N -1.079 121.729 122.820 -0.020 0.000 2.178 234 A HA 0.165 4.635 4.320 0.249 0.000 0.211 234 A C 0.985 178.559 177.584 -0.017 0.000 1.157 234 A CA 0.248 52.274 52.037 -0.019 0.000 0.780 234 A CB -0.146 18.840 19.000 -0.023 0.000 0.828 234 A HN 0.561 nan 8.150 nan 0.000 0.476 235 E N 1.172 121.362 120.200 -0.017 0.000 2.259 235 E HA 0.167 4.667 4.350 0.249 0.000 0.281 235 E C -0.318 176.277 176.600 -0.009 0.000 1.037 235 E CA -0.442 55.950 56.400 -0.014 0.000 0.854 235 E CB 0.458 30.149 29.700 -0.015 0.000 1.051 235 E HN 0.301 nan 8.360 nan 0.000 0.409 236 K N 5.712 126.109 120.400 -0.006 0.000 2.416 236 K HA 0.153 4.623 4.320 0.249 0.000 0.283 236 K C -2.227 174.374 176.600 0.002 0.000 1.037 236 K CA -1.369 54.917 56.287 -0.001 0.000 0.995 236 K CB 0.412 32.913 32.500 0.001 0.000 0.938 236 K HN 0.259 nan 8.250 nan 0.000 0.475 237 P HA -0.064 nan 4.420 nan 0.000 0.264 237 P C -0.266 177.041 177.300 0.012 0.000 1.183 237 P CA 0.043 63.149 63.100 0.010 0.000 0.763 237 P CB 1.036 32.746 31.700 0.018 0.000 0.807 238 A N 2.956 125.782 122.820 0.010 0.000 1.898 238 A HA -0.085 4.385 4.320 0.249 0.000 0.216 238 A C 0.936 178.529 177.584 0.015 0.000 1.181 238 A CA 1.639 53.682 52.037 0.010 0.000 0.620 238 A CB -0.445 18.558 19.000 0.006 0.000 0.819 238 A HN 0.539 nan 8.150 nan 0.000 0.442 239 K N -0.858 119.554 120.400 0.020 0.000 2.550 239 K HA 0.562 5.032 4.320 0.249 0.000 0.252 239 K C -1.520 175.103 176.600 0.038 0.000 0.943 239 K CA -0.363 55.940 56.287 0.026 0.000 0.806 239 K CB 0.983 33.493 32.500 0.017 0.000 1.289 239 K HN 0.152 nan 8.250 nan 0.000 0.435 240 L N 6.266 127.523 121.223 0.057 0.000 2.331 240 L HA 0.288 4.778 4.340 0.249 0.000 0.278 240 L C 1.116 178.042 176.870 0.093 0.000 1.106 240 L CA -0.552 54.339 54.840 0.085 0.000 0.824 240 L CB 0.744 42.877 42.059 0.122 0.000 1.142 240 L HN 0.709 nan 8.230 nan 0.000 0.443 241 L N 2.710 123.989 121.223 0.093 0.000 2.353 241 L HA -0.237 4.252 4.340 0.249 0.000 0.220 241 L C 2.037 178.972 176.870 0.109 0.000 1.133 241 L CA 1.041 55.928 54.840 0.079 0.000 0.798 241 L CB -0.470 41.633 42.059 0.073 0.000 0.922 241 L HN 0.687 nan 8.230 nan 0.000 0.445 242 Y N 1.329 121.653 120.300 0.039 0.000 2.242 242 Y HA -0.115 4.585 4.550 0.250 0.000 0.291 242 Y C 1.541 177.462 175.900 0.034 0.000 1.137 242 Y CA 0.549 58.678 58.100 0.048 0.000 1.181 242 Y CB -0.130 38.364 38.460 0.055 0.000 0.989 242 Y HN 0.200 nan 8.280 nan 0.000 0.527 243 E N 0.000 120.158 120.200 -0.069 0.000 2.725 243 E HA 0.000 4.500 4.350 0.249 0.000 0.291 243 E CA 0.000 56.309 56.400 -0.151 0.000 0.976 243 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440