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 1g4a_1_D DATA FIRST_RESID 1 DATA SEQUENCE TTIVSVRRNG HVVIAGDGQA TLGNTVMKGN VKKVRRLYND KVIAGFAGGT DATA SEQUENCE ADAFTLFELF ERKLEMHQGH LVKAAVELAK DWRTDRMLRK LEALLAVADE DATA SEQUENCE TASLIITGNG DVVQPENDLI AIGSGGPYAQ AAARALLENT ELSAREIAEK DATA SEQUENCE ALDIAGDICI YTNHFHTIEE LSY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.683 174.700 -0.028 0.000 1.109 1 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 1 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 2 T N 5.415 119.934 114.554 -0.058 0.000 3.170 2 T HA 0.454 4.804 4.350 -0.000 0.000 0.315 2 T C -0.738 173.921 174.700 -0.068 0.000 0.967 2 T CA -0.653 61.418 62.100 -0.048 0.000 1.024 2 T CB 0.440 69.300 68.868 -0.014 0.000 1.018 2 T HN 0.535 nan 8.240 nan 0.000 0.449 3 I N 4.212 124.736 120.570 -0.076 0.000 2.353 3 I HA 0.604 4.774 4.170 -0.000 0.000 0.293 3 I C 0.358 176.443 176.117 -0.054 0.000 0.992 3 I CA -1.002 60.252 61.300 -0.075 0.000 1.268 3 I CB 0.990 38.943 38.000 -0.079 0.000 1.387 3 I HN 0.400 nan 8.210 nan 0.000 0.478 4 V N 2.583 122.468 119.914 -0.049 0.000 2.962 4 V HA 0.848 4.968 4.120 -0.000 0.000 0.313 4 V C -0.285 175.782 176.094 -0.046 0.000 1.099 4 V CA -0.675 61.599 62.300 -0.043 0.000 0.971 4 V CB 1.962 33.763 31.823 -0.037 0.000 1.028 4 V HN 0.769 nan 8.190 nan 0.000 0.430 5 S N 1.195 116.870 115.700 -0.043 0.000 2.543 5 S HA 0.766 5.236 4.470 -0.000 0.000 0.271 5 S C -1.269 173.309 174.600 -0.038 0.000 1.148 5 S CA -0.363 57.810 58.200 -0.045 0.000 0.914 5 S CB 1.890 65.061 63.200 -0.047 0.000 1.096 5 S HN 1.053 nan 8.310 nan 0.000 0.471 6 V N 5.330 125.221 119.914 -0.038 0.000 2.564 6 V HA 0.407 4.527 4.120 -0.000 0.000 0.259 6 V C 0.254 176.338 176.094 -0.017 0.000 0.936 6 V CA -0.738 61.548 62.300 -0.024 0.000 0.867 6 V CB 0.733 32.544 31.823 -0.021 0.000 1.076 6 V HN 0.873 nan 8.190 nan 0.000 0.476 7 R N 3.261 123.750 120.500 -0.019 0.000 2.501 7 R HA 0.169 4.509 4.340 -0.000 0.000 0.319 7 R C -0.043 176.282 176.300 0.042 0.000 0.913 7 R CA 0.437 56.529 56.100 -0.012 0.000 1.104 7 R CB 0.215 30.520 30.300 0.009 0.000 0.901 7 R HN 0.661 nan 8.270 nan 0.000 0.407 8 R N 4.145 124.689 120.500 0.074 0.000 2.536 8 R HA 0.188 4.528 4.340 -0.000 0.000 0.269 8 R C -0.846 175.561 176.300 0.178 0.000 1.113 8 R CA -0.036 56.128 56.100 0.106 0.000 0.948 8 R CB 0.563 30.904 30.300 0.069 0.000 1.237 8 R HN 0.966 nan 8.270 nan 0.000 0.441 9 N N 1.504 120.296 118.700 0.154 0.000 1.275 9 N HA -0.211 4.529 4.740 -0.000 0.000 0.130 9 N C 0.156 175.748 175.510 0.136 0.000 0.862 9 N CA 2.406 55.545 53.050 0.148 0.000 0.908 9 N CB -1.296 37.331 38.487 0.233 0.000 1.078 9 N HN 0.853 nan 8.380 nan 0.000 0.600 10 G N -1.116 107.640 108.800 -0.074 0.000 3.279 10 G HA2 0.297 4.257 3.960 -0.000 0.000 0.230 10 G HA3 0.297 4.257 3.960 -0.000 0.000 0.230 10 G C -0.653 173.996 174.900 -0.418 0.000 1.230 10 G CA 0.830 45.786 45.100 -0.240 0.000 0.891 10 G HN 0.728 nan 8.290 nan 0.000 0.518 11 H N -2.565 116.603 119.070 0.163 0.000 2.990 11 H HA 0.690 5.246 4.556 -0.000 0.000 0.343 11 H C -1.205 173.976 175.328 -0.245 0.000 1.270 11 H CA -1.056 54.930 56.048 -0.104 0.000 1.118 11 H CB 1.891 31.629 29.762 -0.040 0.000 1.861 11 H HN -0.051 nan 8.280 nan 0.000 0.544 12 V N 1.203 121.015 119.914 -0.170 0.000 2.733 12 V HA 0.578 4.698 4.120 -0.000 0.000 0.306 12 V C -0.657 175.377 176.094 -0.101 0.000 1.084 12 V CA -0.857 61.341 62.300 -0.170 0.000 0.905 12 V CB 1.759 33.413 31.823 -0.282 0.000 1.010 12 V HN 0.818 nan 8.190 nan 0.000 0.424 13 V N 2.376 122.247 119.914 -0.072 0.000 3.001 13 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 13 V C -0.903 175.156 176.094 -0.059 0.000 1.099 13 V CA -0.779 61.483 62.300 -0.063 0.000 0.989 13 V CB 2.380 34.165 31.823 -0.065 0.000 1.040 13 V HN 0.711 nan 8.190 nan 0.000 0.434 14 I N 2.671 123.209 120.570 -0.054 0.000 2.466 14 I HA 0.809 4.979 4.170 -0.000 0.000 0.289 14 I C 0.196 176.283 176.117 -0.050 0.000 1.026 14 I CA -0.636 60.634 61.300 -0.049 0.000 1.078 14 I CB 1.812 39.788 38.000 -0.040 0.000 1.249 14 I HN 1.041 nan 8.210 nan 0.000 0.429 15 A N 4.358 127.146 122.820 -0.054 0.000 2.350 15 A HA 1.016 5.336 4.320 -0.000 0.000 0.318 15 A C -0.300 177.254 177.584 -0.049 0.000 1.132 15 A CA -0.609 51.394 52.037 -0.056 0.000 0.811 15 A CB 1.849 20.807 19.000 -0.070 0.000 1.313 15 A HN 0.832 nan 8.150 nan 0.000 0.454 16 G N 0.216 108.989 108.800 -0.046 0.000 2.703 16 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 16 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 16 G C -1.340 173.512 174.900 -0.080 0.000 1.451 16 G CA -0.255 44.802 45.100 -0.071 0.000 0.869 16 G HN 0.896 nan 8.290 nan 0.000 0.516 17 D N -0.776 119.567 120.400 -0.095 0.000 2.451 17 D HA 0.502 5.142 4.640 -0.000 0.000 0.259 17 D C 0.719 177.001 176.300 -0.029 0.000 1.201 17 D CA -0.073 53.857 54.000 -0.116 0.000 1.028 17 D CB 1.939 42.674 40.800 -0.108 0.000 1.095 17 D HN 0.756 nan 8.370 nan 0.000 0.539 18 G N -0.937 107.924 108.800 0.102 0.000 4.100 18 G HA2 0.021 3.981 3.960 -0.000 0.000 0.294 18 G HA3 0.021 3.981 3.960 -0.000 0.000 0.294 18 G C 0.002 174.975 174.900 0.122 0.000 1.040 18 G CA -0.357 44.902 45.100 0.265 0.000 0.829 18 G HN 0.481 nan 8.290 nan 0.000 0.505 19 Q N 1.396 121.229 119.800 0.054 0.000 2.349 19 Q HA 0.622 4.962 4.340 -0.000 0.000 0.254 19 Q C -0.201 175.830 176.000 0.052 0.000 0.980 19 Q CA -0.459 55.367 55.803 0.040 0.000 0.924 19 Q CB 1.027 29.779 28.738 0.024 0.000 1.209 19 Q HN 0.214 nan 8.270 nan 0.000 0.445 20 A N 3.709 126.562 122.820 0.055 0.000 2.301 20 A HA 0.546 4.866 4.320 -0.000 0.000 0.298 20 A C -0.563 177.062 177.584 0.068 0.000 1.185 20 A CA -0.317 51.766 52.037 0.076 0.000 0.830 20 A CB 1.106 20.149 19.000 0.073 0.000 1.112 20 A HN 0.683 nan 8.150 nan 0.000 0.508 21 T N 3.403 118.016 114.554 0.099 0.000 2.847 21 T HA 0.409 4.759 4.350 -0.000 0.000 0.291 21 T C -0.505 174.254 174.700 0.100 0.000 0.998 21 T CA -0.121 62.036 62.100 0.094 0.000 0.967 21 T CB 0.618 69.570 68.868 0.139 0.000 0.954 21 T HN 0.494 nan 8.240 nan 0.000 0.441 22 L N 3.921 125.182 121.223 0.063 0.000 2.261 22 L HA 0.483 4.823 4.340 -0.000 0.000 0.289 22 L C 1.407 178.311 176.870 0.057 0.000 1.059 22 L CA 0.435 55.309 54.840 0.057 0.000 0.816 22 L CB -0.014 42.066 42.059 0.035 0.000 1.191 22 L HN 1.015 nan 8.230 nan 0.000 0.431 23 G N 4.187 113.034 108.800 0.079 0.000 2.672 23 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.332 23 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.332 23 G C 0.594 175.537 174.900 0.071 0.000 1.213 23 G CA 0.729 45.876 45.100 0.079 0.000 0.980 23 G HN 0.685 nan 8.290 nan 0.000 0.548 24 N N 2.074 120.789 118.700 0.025 0.000 2.328 24 N HA 0.388 5.128 4.740 -0.000 0.000 0.247 24 N C 0.357 175.842 175.510 -0.042 0.000 1.165 24 N CA 0.999 54.036 53.050 -0.021 0.000 0.873 24 N CB 0.739 39.218 38.487 -0.013 0.000 1.125 24 N HN 1.056 nan 8.380 nan 0.000 0.513 25 T N -4.009 110.528 114.554 -0.028 0.000 2.841 25 T HA 0.560 4.910 4.350 -0.000 0.000 0.296 25 T C -0.982 173.703 174.700 -0.024 0.000 1.166 25 T CA -0.864 61.218 62.100 -0.031 0.000 1.007 25 T CB 2.005 70.864 68.868 -0.016 0.000 1.253 25 T HN -0.208 nan 8.240 nan 0.000 0.511 26 V N 4.104 124.003 119.914 -0.025 0.000 2.407 26 V HA 0.615 4.735 4.120 -0.000 0.000 0.291 26 V C 0.204 176.292 176.094 -0.011 0.000 1.018 26 V CA -0.907 61.384 62.300 -0.015 0.000 0.842 26 V CB 0.686 32.495 31.823 -0.024 0.000 0.996 26 V HN 1.120 nan 8.190 nan 0.000 0.426 27 M N 4.734 124.333 119.600 -0.001 0.000 2.208 27 M HA 0.498 4.978 4.480 -0.000 0.000 0.199 27 M C 0.665 176.956 176.300 -0.015 0.000 0.987 27 M CA -0.316 54.981 55.300 -0.006 0.000 1.703 27 M CB -0.223 32.380 32.600 0.005 0.000 1.054 27 M HN 0.333 nan 8.290 nan 0.000 0.830 28 K N 2.104 122.493 120.400 -0.019 0.000 2.216 28 K HA -0.099 4.221 4.320 -0.000 0.000 0.252 28 K C 0.598 177.173 176.600 -0.043 0.000 1.335 28 K CA 0.638 56.900 56.287 -0.042 0.000 1.323 28 K CB -0.885 31.599 32.500 -0.025 0.000 0.776 28 K HN 0.875 nan 8.250 nan 0.000 0.491 29 G N 2.750 111.510 108.800 -0.067 0.000 3.233 29 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.227 29 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.227 29 G C 0.593 175.434 174.900 -0.098 0.000 1.175 29 G CA -0.135 44.939 45.100 -0.044 0.000 0.781 29 G HN 0.735 nan 8.290 nan 0.000 0.542 30 N N -0.922 117.604 118.700 -0.289 0.000 2.338 30 N HA 0.156 4.896 4.740 -0.000 0.000 0.251 30 N C -0.210 174.940 175.510 -0.599 0.000 1.199 30 N CA -0.397 52.091 53.050 -0.937 0.000 0.879 30 N CB 0.795 38.677 38.487 -1.009 0.000 1.159 30 N HN -0.110 nan 8.380 nan 0.000 0.514 31 V N 1.166 121.059 119.914 -0.034 0.000 2.475 31 V HA -0.060 4.060 4.120 -0.000 0.000 0.292 31 V C 0.935 177.225 176.094 0.326 0.000 1.003 31 V CA -0.097 62.283 62.300 0.134 0.000 1.120 31 V CB -0.011 31.899 31.823 0.145 0.000 0.937 31 V HN 0.368 nan 8.190 nan 0.000 0.476 32 K N 5.117 125.693 120.400 0.295 0.000 2.034 32 K HA 0.034 4.354 4.320 -0.000 0.000 0.225 32 K C 0.985 177.737 176.600 0.253 0.000 1.190 32 K CA 0.617 57.078 56.287 0.291 0.000 1.152 32 K CB -0.444 32.175 32.500 0.198 0.000 1.300 32 K HN 0.558 nan 8.250 nan 0.000 0.268 33 K N 0.910 121.399 120.400 0.149 0.000 2.551 33 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 33 K C -0.574 176.044 176.600 0.029 0.000 1.027 33 K CA 0.123 56.374 56.287 -0.061 0.000 1.059 33 K CB 0.354 32.634 32.500 -0.367 0.000 0.831 33 K HN 0.160 nan 8.250 nan 0.000 0.508 34 V N 0.676 120.665 119.914 0.125 0.000 2.777 34 V HA 0.370 4.490 4.120 -0.000 0.000 0.306 34 V C -0.929 175.275 176.094 0.183 0.000 1.112 34 V CA -1.040 61.343 62.300 0.138 0.000 0.917 34 V CB 2.102 33.950 31.823 0.042 0.000 1.018 34 V HN 0.083 nan 8.190 nan 0.000 0.426 35 R N 3.052 123.721 120.500 0.283 0.000 2.764 35 R HA 0.728 5.068 4.340 -0.000 0.000 0.270 35 R C -1.202 175.289 176.300 0.318 0.000 1.014 35 R CA -0.776 55.526 56.100 0.337 0.000 0.904 35 R CB 1.826 32.400 30.300 0.456 0.000 1.236 35 R HN 0.803 nan 8.270 nan 0.000 0.466 36 R N 3.648 124.300 120.500 0.253 0.000 2.599 36 R HA 0.374 4.714 4.340 -0.000 0.000 0.295 36 R C -0.988 175.380 176.300 0.114 0.000 0.963 36 R CA -0.636 55.521 56.100 0.095 0.000 0.883 36 R CB 1.189 31.532 30.300 0.070 0.000 1.171 36 R HN 0.643 nan 8.270 nan 0.000 0.450 37 L N 5.347 126.500 121.223 -0.115 0.000 2.449 37 L HA 0.021 4.361 4.340 -0.000 0.000 0.266 37 L C 1.166 178.134 176.870 0.163 0.000 1.321 37 L CA -0.001 54.817 54.840 -0.036 0.000 1.194 37 L CB -0.528 41.450 42.059 -0.136 0.000 1.384 37 L HN 0.776 nan 8.230 nan 0.000 0.438 38 Y N 1.978 122.331 120.300 0.088 0.000 2.604 38 Y HA -0.305 4.245 4.550 -0.000 0.000 0.262 38 Y C 1.030 176.964 175.900 0.056 0.000 1.190 38 Y CA -0.180 57.966 58.100 0.076 0.000 1.583 38 Y CB 0.050 38.567 38.460 0.095 0.000 0.958 38 Y HN 0.631 nan 8.280 nan 0.000 0.631 39 N N 3.379 122.138 118.700 0.099 0.000 2.526 39 N HA -0.123 4.617 4.740 -0.000 0.000 0.302 39 N C 0.202 175.714 175.510 0.003 0.000 1.232 39 N CA 1.220 54.266 53.050 -0.007 0.000 1.127 39 N CB -0.139 38.363 38.487 0.025 0.000 1.476 39 N HN 0.537 nan 8.380 nan 0.000 0.498 40 D N -0.049 120.315 120.400 -0.060 0.000 4.570 40 D HA -0.223 4.417 4.640 -0.000 0.000 0.219 40 D C 0.349 176.719 176.300 0.116 0.000 0.595 40 D CA 1.812 55.820 54.000 0.014 0.000 1.484 40 D CB -0.320 40.484 40.800 0.007 0.000 0.932 40 D HN 0.373 nan 8.370 nan 0.000 0.407 41 K N -0.178 120.274 120.400 0.085 0.000 2.307 41 K HA 0.752 5.072 4.320 -0.000 0.000 0.239 41 K C -0.186 176.453 176.600 0.065 0.000 1.083 41 K CA -0.698 55.638 56.287 0.082 0.000 0.913 41 K CB 1.390 33.931 32.500 0.068 0.000 1.322 41 K HN 0.462 nan 8.250 nan 0.000 0.514 42 V N 0.669 120.606 119.914 0.038 0.000 4.197 42 V HA -0.144 3.976 4.120 -0.000 0.000 0.400 42 V C -0.562 175.511 176.094 -0.034 0.000 0.612 42 V CA -0.172 62.137 62.300 0.014 0.000 1.737 42 V CB -1.638 30.209 31.823 0.040 0.000 2.152 42 V HN 0.606 nan 8.190 nan 0.000 0.493 43 I N 2.768 123.313 120.570 -0.041 0.000 2.428 43 I HA 0.768 4.938 4.170 -0.000 0.000 0.289 43 I C 0.690 176.749 176.117 -0.096 0.000 1.019 43 I CA 0.609 61.876 61.300 -0.055 0.000 1.351 43 I CB 1.704 39.683 38.000 -0.036 0.000 1.412 43 I HN 0.717 nan 8.210 nan 0.000 0.513 44 A N 4.261 127.012 122.820 -0.114 0.000 2.486 44 A HA 0.960 5.280 4.320 -0.000 0.000 0.289 44 A C -0.327 177.246 177.584 -0.018 0.000 1.176 44 A CA -0.408 51.549 52.037 -0.135 0.000 0.757 44 A CB 1.657 20.481 19.000 -0.293 0.000 1.337 44 A HN 0.776 nan 8.150 nan 0.000 0.423 45 G N -1.547 107.254 108.800 0.002 0.000 3.105 45 G HA2 0.809 4.769 3.960 -0.000 0.000 0.277 45 G HA3 0.809 4.769 3.960 -0.000 0.000 0.277 45 G C -1.365 173.646 174.900 0.186 0.000 1.375 45 G CA -0.201 44.942 45.100 0.071 0.000 0.962 45 G HN 1.841 nan 8.290 nan 0.000 0.541 46 F N -1.214 118.754 119.950 0.030 0.000 2.622 46 F HA 0.769 5.296 4.527 0.000 0.000 0.318 46 F C -0.877 174.940 175.800 0.030 0.000 1.135 46 F CA -1.639 56.383 58.000 0.036 0.000 1.015 46 F CB 1.490 40.541 39.000 0.085 0.000 1.275 46 F HN 0.874 nan 8.300 nan 0.000 0.457 47 A N 3.744 126.705 122.820 0.236 0.000 2.586 47 A HA 0.897 5.217 4.320 -0.000 0.000 0.320 47 A C 0.123 177.838 177.584 0.219 0.000 1.281 47 A CA 0.097 52.185 52.037 0.086 0.000 0.775 47 A CB 0.009 19.013 19.000 0.006 0.000 1.122 47 A HN 2.440 nan 8.150 nan 0.000 0.470 48 G N 0.382 109.387 108.800 0.341 0.000 2.302 48 G HA2 0.499 4.459 3.960 -0.000 0.000 0.264 48 G HA3 0.499 4.459 3.960 -0.000 0.000 0.264 48 G C 0.319 175.442 174.900 0.373 0.000 1.335 48 G CA 0.118 45.388 45.100 0.283 0.000 0.982 48 G HN 1.668 nan 8.290 nan 0.000 0.473 49 G N -0.643 108.277 108.800 0.200 0.000 2.257 49 G HA2 0.417 4.377 3.960 -0.000 0.000 0.235 49 G HA3 0.417 4.377 3.960 -0.000 0.000 0.235 49 G C 1.108 176.012 174.900 0.007 0.000 1.225 49 G CA 1.133 46.306 45.100 0.121 0.000 0.878 49 G HN 1.212 nan 8.290 nan 0.000 0.505 50 T N 2.339 116.888 114.554 -0.007 0.000 3.014 50 T HA 0.160 4.510 4.350 -0.000 0.000 0.263 50 T C 2.643 177.217 174.700 -0.210 0.000 1.078 50 T CA 1.000 62.970 62.100 -0.216 0.000 1.135 50 T CB -0.058 68.830 68.868 0.033 0.000 0.895 50 T HN 0.746 nan 8.240 nan 0.000 0.480 51 A N 3.407 126.183 122.820 -0.074 0.000 2.125 51 A HA -0.202 4.118 4.320 -0.000 0.000 0.199 51 A C 2.058 179.645 177.584 0.005 0.000 1.193 51 A CA 2.130 54.153 52.037 -0.023 0.000 0.747 51 A CB -1.253 17.752 19.000 0.008 0.000 0.853 51 A HN 0.578 nan 8.150 nan 0.000 0.513 52 D N 0.067 120.480 120.400 0.022 0.000 2.160 52 D HA -0.186 4.454 4.640 -0.000 0.000 0.189 52 D C 1.736 178.045 176.300 0.016 0.000 1.003 52 D CA 2.513 56.540 54.000 0.046 0.000 0.846 52 D CB -1.014 39.823 40.800 0.062 0.000 0.949 52 D HN 0.656 nan 8.370 nan 0.000 0.446 53 A N 0.144 122.921 122.820 -0.072 0.000 2.030 53 A HA -0.319 4.001 4.320 -0.000 0.000 0.226 53 A C 2.118 179.670 177.584 -0.053 0.000 1.282 53 A CA 2.484 54.429 52.037 -0.154 0.000 0.691 53 A CB -1.583 17.018 19.000 -0.665 0.000 0.829 53 A HN 0.485 nan 8.150 nan 0.000 0.497 54 F N 2.038 121.893 119.950 -0.159 0.000 2.134 54 F HA -0.171 4.356 4.527 0.000 0.000 0.299 54 F C 2.587 178.434 175.800 0.078 0.000 1.097 54 F CA 2.497 60.449 58.000 -0.080 0.000 1.264 54 F CB -1.138 37.770 39.000 -0.153 0.000 1.001 54 F HN 0.372 nan 8.300 nan 0.000 0.479 55 T N -0.066 114.210 114.554 -0.463 0.000 2.607 55 T HA -0.274 4.076 4.350 -0.000 0.000 0.267 55 T C 1.797 176.353 174.700 -0.240 0.000 1.049 55 T CA 1.861 63.657 62.100 -0.506 0.000 1.162 55 T CB -1.238 67.537 68.868 -0.155 0.000 0.863 55 T HN 0.263 nan 8.240 nan 0.000 0.424 56 L N 0.239 121.444 121.223 -0.029 0.000 2.633 56 L HA 0.273 4.613 4.340 -0.000 0.000 0.235 56 L C 1.838 178.750 176.870 0.068 0.000 1.163 56 L CA 0.820 55.714 54.840 0.090 0.000 0.859 56 L CB -1.051 41.084 42.059 0.127 0.000 0.973 56 L HN 0.346 nan 8.230 nan 0.000 0.451 57 F N 0.451 120.307 119.950 -0.157 0.000 2.188 57 F HA -0.099 4.428 4.527 0.000 0.000 0.289 57 F C 2.448 178.229 175.800 -0.031 0.000 1.082 57 F CA 1.082 59.028 58.000 -0.091 0.000 1.282 57 F CB 0.251 39.243 39.000 -0.014 0.000 1.060 57 F HN 0.225 nan 8.300 nan 0.000 0.493 58 E N 0.700 121.022 120.200 0.204 0.000 2.216 58 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 58 E C 1.937 178.598 176.600 0.102 0.000 0.988 58 E CA 1.126 57.637 56.400 0.186 0.000 0.834 58 E CB -0.785 28.973 29.700 0.096 0.000 0.772 58 E HN 0.448 nan 8.360 nan 0.000 0.479 59 L N 0.131 121.391 121.223 0.062 0.000 1.963 59 L HA -0.186 4.154 4.340 -0.000 0.000 0.220 59 L C 1.882 178.842 176.870 0.150 0.000 1.076 59 L CA 1.987 56.886 54.840 0.100 0.000 0.772 59 L CB -0.710 41.438 42.059 0.149 0.000 0.892 59 L HN 0.150 nan 8.230 nan 0.000 0.435 60 F N 0.530 120.459 119.950 -0.035 0.000 1.993 60 F HA -0.291 4.236 4.527 -0.000 0.000 0.297 60 F C 2.650 178.437 175.800 -0.021 0.000 1.177 60 F CA 2.113 60.090 58.000 -0.039 0.000 1.182 60 F CB -1.280 37.662 39.000 -0.096 0.000 0.958 60 F HN 0.446 nan 8.300 nan 0.000 0.496 61 E N 0.652 120.958 120.200 0.177 0.000 2.639 61 E HA -0.474 3.876 4.350 -0.000 0.000 0.252 61 E C 2.128 178.779 176.600 0.084 0.000 1.088 61 E CA 2.952 59.420 56.400 0.113 0.000 1.348 61 E CB -0.548 29.243 29.700 0.152 0.000 1.203 61 E HN 0.625 nan 8.360 nan 0.000 0.460 62 R N 0.019 120.562 120.500 0.072 0.000 2.057 62 R HA 0.027 4.367 4.340 -0.000 0.000 0.224 62 R C 2.488 178.802 176.300 0.024 0.000 1.136 62 R CA 0.940 57.065 56.100 0.041 0.000 0.968 62 R CB -0.413 29.908 30.300 0.036 0.000 0.863 62 R HN -0.034 nan 8.270 nan 0.000 0.433 63 K N 1.143 121.563 120.400 0.033 0.000 2.173 63 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 63 K C 2.107 178.773 176.600 0.110 0.000 1.046 63 K CA 0.911 57.258 56.287 0.101 0.000 0.929 63 K CB -0.347 32.188 32.500 0.058 0.000 0.720 63 K HN 0.230 nan 8.250 nan 0.000 0.453 64 L N 1.837 123.088 121.223 0.047 0.000 1.933 64 L HA -0.243 4.097 4.340 -0.000 0.000 0.220 64 L C 2.660 179.534 176.870 0.007 0.000 1.078 64 L CA 2.144 57.010 54.840 0.042 0.000 0.773 64 L CB -1.602 40.486 42.059 0.048 0.000 0.890 64 L HN 0.409 nan 8.230 nan 0.000 0.434 65 E N 0.703 120.893 120.200 -0.017 0.000 2.160 65 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 65 E C 2.026 178.571 176.600 -0.091 0.000 0.991 65 E CA 1.879 58.247 56.400 -0.053 0.000 0.810 65 E CB -0.564 29.111 29.700 -0.041 0.000 0.742 65 E HN 0.709 nan 8.360 nan 0.000 0.466 66 M N 0.171 119.704 119.600 -0.112 0.000 2.123 66 M HA -0.025 4.455 4.480 -0.000 0.000 0.263 66 M C 1.408 177.548 176.300 -0.266 0.000 1.069 66 M CA 1.516 56.693 55.300 -0.205 0.000 1.133 66 M CB -0.678 31.757 32.600 -0.275 0.000 1.356 66 M HN -0.056 nan 8.290 nan 0.000 0.415 67 H N 1.866 120.890 119.070 -0.077 0.000 2.592 67 H HA 0.207 4.763 4.556 0.000 0.000 0.291 67 H C -0.123 175.100 175.328 -0.176 0.000 1.052 67 H CA 0.037 56.041 56.048 -0.074 0.000 1.175 67 H CB -0.609 29.127 29.762 -0.043 0.000 1.378 67 H HN 0.614 nan 8.280 nan 0.000 0.576 68 Q N 0.595 120.303 119.800 -0.153 0.000 2.368 68 Q HA -0.271 4.069 4.340 -0.000 0.000 0.277 68 Q C 1.226 177.033 176.000 -0.321 0.000 1.217 68 Q CA 0.672 56.328 55.803 -0.246 0.000 0.927 68 Q CB -0.825 27.737 28.738 -0.294 0.000 1.032 68 Q HN 0.833 nan 8.270 nan 0.000 0.299 69 G N 2.662 111.397 108.800 -0.109 0.000 2.343 69 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.264 69 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.264 69 G C -0.102 174.855 174.900 0.094 0.000 0.989 69 G CA 0.705 45.796 45.100 -0.015 0.000 0.627 69 G HN 0.872 nan 8.290 nan 0.000 0.549 70 H N 0.777 119.872 119.070 0.042 0.000 3.680 70 H HA 0.397 4.953 4.556 0.000 0.000 0.204 70 H C 2.017 177.351 175.328 0.011 0.000 1.738 70 H CA -0.110 55.956 56.048 0.030 0.000 1.409 70 H CB 0.004 29.787 29.762 0.035 0.000 1.730 70 H HN 0.397 nan 8.280 nan 0.000 0.684 71 L N 0.975 122.276 121.223 0.130 0.000 2.017 71 L HA -0.394 3.946 4.340 -0.000 0.000 0.234 71 L C 1.874 178.759 176.870 0.025 0.000 1.097 71 L CA 1.837 56.724 54.840 0.078 0.000 0.816 71 L CB -0.450 41.667 42.059 0.096 0.000 0.914 71 L HN 0.362 nan 8.230 nan 0.000 0.444 72 V N -0.477 119.454 119.914 0.029 0.000 2.250 72 V HA -0.378 3.742 4.120 -0.000 0.000 0.253 72 V C 2.205 178.263 176.094 -0.061 0.000 1.065 72 V CA 2.504 64.798 62.300 -0.011 0.000 1.039 72 V CB -0.772 31.045 31.823 -0.010 0.000 0.647 72 V HN 0.454 nan 8.190 nan 0.000 0.446 73 K N 0.025 120.401 120.400 -0.039 0.000 2.675 73 K HA 0.059 4.379 4.320 -0.000 0.000 0.194 73 K C 1.383 177.808 176.600 -0.292 0.000 1.029 73 K CA 0.806 57.040 56.287 -0.087 0.000 0.980 73 K CB -0.367 32.168 32.500 0.058 0.000 0.803 73 K HN 0.596 nan 8.250 nan 0.000 0.493 74 A N 0.054 122.710 122.820 -0.274 0.000 2.050 74 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 74 A C 2.158 179.497 177.584 -0.408 0.000 1.577 74 A CA 0.450 52.228 52.037 -0.431 0.000 0.752 74 A CB -0.869 17.927 19.000 -0.340 0.000 1.220 74 A HN 0.195 nan 8.150 nan 0.000 0.543 75 A N 0.066 122.696 122.820 -0.317 0.000 2.054 75 A HA -0.102 4.218 4.320 -0.000 0.000 0.223 75 A C 2.114 179.600 177.584 -0.163 0.000 1.169 75 A CA 2.180 54.082 52.037 -0.225 0.000 0.655 75 A CB -1.119 17.838 19.000 -0.072 0.000 0.812 75 A HN 0.459 nan 8.150 nan 0.000 0.462 76 V N -0.284 119.528 119.914 -0.170 0.000 2.216 76 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 76 V C 2.260 178.275 176.094 -0.132 0.000 1.042 76 V CA 2.000 64.223 62.300 -0.127 0.000 0.991 76 V CB -0.614 31.132 31.823 -0.129 0.000 0.633 76 V HN 0.650 nan 8.190 nan 0.000 0.449 77 E N -0.749 119.331 120.200 -0.201 0.000 2.445 77 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 77 E C 1.089 177.607 176.600 -0.138 0.000 1.069 77 E CA 0.043 56.358 56.400 -0.142 0.000 0.871 77 E CB 0.379 30.006 29.700 -0.121 0.000 0.991 77 E HN 0.546 nan 8.360 nan 0.000 0.481 78 L N -1.315 119.785 121.223 -0.206 0.000 3.569 78 L HA 0.279 4.619 4.340 -0.000 0.000 0.178 78 L C 2.034 178.814 176.870 -0.150 0.000 1.286 78 L CA 0.926 55.629 54.840 -0.229 0.000 0.952 78 L CB -0.688 41.083 42.059 -0.481 0.000 1.540 78 L HN 0.019 nan 8.230 nan 0.000 0.661 79 A N 0.654 123.351 122.820 -0.205 0.000 1.944 79 A HA -0.364 3.956 4.320 -0.000 0.000 0.222 79 A C 2.121 179.741 177.584 0.060 0.000 1.237 79 A CA 2.747 54.781 52.037 -0.006 0.000 0.668 79 A CB -0.978 18.032 19.000 0.016 0.000 0.830 79 A HN 0.551 nan 8.150 nan 0.000 0.471 80 K N -0.852 119.558 120.400 0.017 0.000 2.144 80 K HA -0.216 4.104 4.320 -0.000 0.000 0.209 80 K C 1.052 177.720 176.600 0.113 0.000 1.047 80 K CA 1.497 57.818 56.287 0.057 0.000 0.927 80 K CB -0.416 32.093 32.500 0.015 0.000 0.716 80 K HN 0.500 nan 8.250 nan 0.000 0.454 81 D N -0.446 120.005 120.400 0.085 0.000 2.434 81 D HA -0.204 4.436 4.640 -0.000 0.000 0.228 81 D C 1.097 177.491 176.300 0.156 0.000 0.995 81 D CA 0.552 54.606 54.000 0.091 0.000 0.976 81 D CB -0.021 40.812 40.800 0.056 0.000 0.867 81 D HN 0.463 nan 8.370 nan 0.000 0.519 82 W N 1.161 122.466 121.300 0.008 0.000 3.008 82 W HA 0.104 4.764 4.660 0.000 0.000 0.273 82 W C 0.339 176.864 176.519 0.010 0.000 1.012 82 W CA -0.103 57.251 57.345 0.015 0.000 1.885 82 W CB -0.387 29.089 29.460 0.028 0.000 1.150 82 W HN -0.317 nan 8.180 nan 0.000 0.564 83 R N 3.002 123.876 120.500 0.623 0.000 2.401 83 R HA 0.218 4.558 4.340 -0.000 0.000 0.299 83 R C 0.124 176.517 176.300 0.155 0.000 1.064 83 R CA 1.159 57.494 56.100 0.391 0.000 1.000 83 R CB -0.110 30.381 30.300 0.318 0.000 0.973 83 R HN 0.324 nan 8.270 nan 0.000 0.438 84 T N 3.255 117.851 114.554 0.071 0.000 0.541 84 T HA -0.212 4.138 4.350 -0.000 0.000 0.774 84 T C 0.149 174.861 174.700 0.019 0.000 0.992 84 T CA 0.457 62.577 62.100 0.032 0.000 4.077 84 T CB -0.474 68.419 68.868 0.041 0.000 2.303 84 T HN 0.898 nan 8.240 nan 0.000 0.398 85 D N -0.298 120.108 120.400 0.009 0.000 2.337 85 D HA -0.232 4.408 4.640 -0.000 0.000 0.194 85 D C 1.153 177.446 176.300 -0.013 0.000 1.448 85 D CA 1.506 55.509 54.000 0.005 0.000 1.699 85 D CB -0.582 40.231 40.800 0.021 0.000 1.398 85 D HN 0.732 nan 8.370 nan 0.000 0.553 86 R N -2.172 118.307 120.500 -0.034 0.000 3.408 86 R HA -0.175 4.165 4.340 -0.000 0.000 0.494 86 R C 1.497 177.762 176.300 -0.059 0.000 0.800 86 R CA 1.766 57.837 56.100 -0.049 0.000 1.331 86 R CB -2.200 28.081 30.300 -0.031 0.000 2.035 86 R HN 0.348 nan 8.270 nan 0.000 0.464 87 M N 0.254 119.823 119.600 -0.050 0.000 2.315 87 M HA 0.005 4.485 4.480 -0.000 0.000 0.264 87 M C 0.687 176.932 176.300 -0.093 0.000 1.075 87 M CA 2.012 57.284 55.300 -0.046 0.000 1.093 87 M CB -0.081 32.510 32.600 -0.014 0.000 1.251 87 M HN 0.194 nan 8.290 nan 0.000 0.449 88 L N -1.321 119.804 121.223 -0.164 0.000 2.787 88 L HA 0.409 4.749 4.340 -0.000 0.000 0.260 88 L C -0.887 175.619 176.870 -0.607 0.000 0.921 88 L CA -0.045 54.632 54.840 -0.273 0.000 0.984 88 L CB 1.315 43.263 42.059 -0.185 0.000 1.519 88 L HN 0.246 nan 8.230 nan 0.000 0.452 89 R N 2.102 122.182 120.500 -0.701 0.000 3.018 89 R HA 0.704 5.044 4.340 -0.000 0.000 0.243 89 R C -0.460 175.437 176.300 -0.672 0.000 1.315 89 R CA -0.516 54.883 56.100 -1.169 0.000 1.039 89 R CB 1.475 31.310 30.300 -0.775 0.000 1.315 89 R HN 0.556 nan 8.270 nan 0.000 0.492 90 K N -0.028 120.102 120.400 -0.449 0.000 3.192 90 K HA -0.200 4.120 4.320 -0.000 0.000 0.278 90 K C -0.981 175.571 176.600 -0.079 0.000 1.164 90 K CA 0.373 56.576 56.287 -0.139 0.000 0.816 90 K CB -1.546 30.881 32.500 -0.120 0.000 1.256 90 K HN 0.089 nan 8.250 nan 0.000 0.497 91 L N 0.776 121.974 121.223 -0.041 0.000 2.216 91 L HA 0.532 4.872 4.340 -0.000 0.000 0.260 91 L C -0.364 176.789 176.870 0.472 0.000 1.036 91 L CA -0.332 54.617 54.840 0.181 0.000 0.914 91 L CB 0.949 43.077 42.059 0.115 0.000 1.501 91 L HN 0.131 nan 8.230 nan 0.000 0.485 92 E N 0.494 120.898 120.200 0.341 0.000 2.378 92 E HA 0.719 5.069 4.350 -0.000 0.000 0.282 92 E C -1.522 175.180 176.600 0.170 0.000 0.910 92 E CA -0.674 55.865 56.400 0.231 0.000 0.816 92 E CB 1.626 31.415 29.700 0.150 0.000 1.359 92 E HN 0.637 nan 8.360 nan 0.000 0.397 93 A N 2.033 124.916 122.820 0.106 0.000 2.586 93 A HA 0.642 4.962 4.320 -0.000 0.000 0.291 93 A C -1.869 175.713 177.584 -0.004 0.000 1.062 93 A CA -0.863 51.232 52.037 0.098 0.000 0.666 93 A CB 0.890 19.967 19.000 0.128 0.000 1.281 93 A HN 0.266 nan 8.150 nan 0.000 0.421 94 L N 1.415 122.658 121.223 0.033 0.000 2.502 94 L HA 0.318 4.658 4.340 -0.000 0.000 0.249 94 L C -0.633 176.220 176.870 -0.027 0.000 1.446 94 L CA -0.054 54.764 54.840 -0.036 0.000 0.887 94 L CB 1.217 43.254 42.059 -0.038 0.000 1.126 94 L HN 0.564 nan 8.230 nan 0.000 0.509 95 L N 2.286 123.469 121.223 -0.067 0.000 2.704 95 L HA 0.161 4.501 4.340 -0.000 0.000 0.279 95 L C 1.099 177.850 176.870 -0.199 0.000 1.147 95 L CA 0.461 55.218 54.840 -0.138 0.000 0.994 95 L CB -0.043 41.833 42.059 -0.305 0.000 1.332 95 L HN 0.641 nan 8.230 nan 0.000 0.471 96 A N 5.452 128.199 122.820 -0.121 0.000 2.807 96 A HA 0.445 4.765 4.320 -0.000 0.000 0.307 96 A C 0.527 178.031 177.584 -0.134 0.000 1.532 96 A CA -0.560 51.410 52.037 -0.110 0.000 1.215 96 A CB -0.200 18.759 19.000 -0.069 0.000 1.127 96 A HN 0.510 nan 8.150 nan 0.000 0.543 97 V N -0.811 118.987 119.914 -0.193 0.000 3.385 97 V HA 0.856 4.976 4.120 -0.000 0.000 0.301 97 V C 0.415 176.465 176.094 -0.074 0.000 1.082 97 V CA -0.306 61.885 62.300 -0.181 0.000 1.085 97 V CB 1.005 32.675 31.823 -0.255 0.000 1.152 97 V HN 1.676 nan 8.190 nan 0.000 0.465 98 A N 0.563 123.357 122.820 -0.044 0.000 2.498 98 A HA 0.500 4.820 4.320 -0.000 0.000 0.305 98 A C -0.630 176.951 177.584 -0.005 0.000 1.031 98 A CA -0.065 51.960 52.037 -0.020 0.000 0.998 98 A CB 0.855 19.827 19.000 -0.047 0.000 1.429 98 A HN 1.010 nan 8.150 nan 0.000 0.387 99 D N 1.428 121.848 120.400 0.033 0.000 2.063 99 D HA 0.225 4.865 4.640 -0.000 0.000 0.289 99 D C 1.131 177.461 176.300 0.049 0.000 1.111 99 D CA 1.040 55.073 54.000 0.055 0.000 1.023 99 D CB 0.416 41.268 40.800 0.087 0.000 1.152 99 D HN 0.625 nan 8.370 nan 0.000 0.465 100 E N -1.783 118.498 120.200 0.136 0.000 2.789 100 E HA 0.236 4.586 4.350 -0.000 0.000 0.208 100 E C 0.066 176.905 176.600 0.398 0.000 0.988 100 E CA -0.186 56.409 56.400 0.324 0.000 1.092 100 E CB 0.830 30.764 29.700 0.390 0.000 1.066 100 E HN 0.187 nan 8.360 nan 0.000 0.465 101 T N -0.184 114.500 114.554 0.216 0.000 3.138 101 T HA 0.502 4.852 4.350 -0.000 0.000 0.245 101 T C 0.414 175.192 174.700 0.130 0.000 0.982 101 T CA 0.620 62.813 62.100 0.154 0.000 1.134 101 T CB 0.890 69.814 68.868 0.094 0.000 1.032 101 T HN 0.339 nan 8.240 nan 0.000 0.442 102 A N 0.536 123.412 122.820 0.092 0.000 2.586 102 A HA 0.700 5.020 4.320 -0.000 0.000 0.290 102 A C -1.523 176.082 177.584 0.035 0.000 1.086 102 A CA -0.669 51.405 52.037 0.062 0.000 0.665 102 A CB 1.079 20.106 19.000 0.045 0.000 1.279 102 A HN 0.083 nan 8.150 nan 0.000 0.423 103 S N 0.695 116.405 115.700 0.018 0.000 2.530 103 S HA 0.670 5.140 4.470 -0.000 0.000 0.322 103 S C -0.244 174.354 174.600 -0.003 0.000 1.085 103 S CA -0.458 57.741 58.200 -0.001 0.000 1.096 103 S CB 0.418 63.608 63.200 -0.017 0.000 0.988 103 S HN 0.541 nan 8.310 nan 0.000 0.466 104 L N 2.827 124.048 121.223 -0.002 0.000 2.491 104 L HA 0.739 5.079 4.340 -0.000 0.000 0.264 104 L C -0.605 176.250 176.870 -0.025 0.000 1.053 104 L CA -1.223 53.614 54.840 -0.005 0.000 0.858 104 L CB 0.703 42.773 42.059 0.019 0.000 1.519 104 L HN 0.485 nan 8.230 nan 0.000 0.508 105 I N 0.791 121.344 120.570 -0.030 0.000 2.710 105 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 105 I C -1.539 174.542 176.117 -0.060 0.000 1.318 105 I CA -0.275 60.995 61.300 -0.051 0.000 1.045 105 I CB 2.731 40.700 38.000 -0.052 0.000 1.307 105 I HN 0.254 nan 8.210 nan 0.000 0.424 106 I N 4.170 124.688 120.570 -0.086 0.000 2.382 106 I HA 0.170 4.340 4.170 -0.000 0.000 0.285 106 I C 1.347 177.354 176.117 -0.184 0.000 1.007 106 I CA -0.290 60.934 61.300 -0.127 0.000 1.142 106 I CB 1.721 39.643 38.000 -0.129 0.000 1.289 106 I HN 0.679 nan 8.210 nan 0.000 0.453 107 T N 1.515 115.961 114.554 -0.179 0.000 3.219 107 T HA 0.136 4.486 4.350 -0.000 0.000 0.264 107 T C 1.388 175.905 174.700 -0.304 0.000 1.178 107 T CA 0.839 62.830 62.100 -0.181 0.000 1.057 107 T CB -0.408 68.383 68.868 -0.127 0.000 0.919 107 T HN 1.039 nan 8.240 nan 0.000 0.545 108 G N 1.848 110.344 108.800 -0.507 0.000 2.424 108 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.207 108 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.207 108 G C 0.416 174.155 174.900 -1.936 0.000 1.061 108 G CA -0.180 44.280 45.100 -1.068 0.000 0.657 108 G HN 0.579 nan 8.290 nan 0.000 0.508 109 N N 2.246 120.330 118.700 -1.027 0.000 2.906 109 N HA 0.391 5.131 4.740 -0.000 0.000 0.282 109 N C 1.446 176.738 175.510 -0.363 0.000 1.293 109 N CA 0.523 53.178 53.050 -0.657 0.000 1.059 109 N CB -0.226 38.215 38.487 -0.077 0.000 1.388 109 N HN 1.278 nan 8.380 nan 0.000 0.533 110 G N 0.574 109.101 108.800 -0.454 0.000 2.212 110 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.267 110 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.267 110 G C 0.251 175.096 174.900 -0.091 0.000 1.002 110 G CA 0.382 45.418 45.100 -0.106 0.000 0.729 110 G HN 0.487 nan 8.290 nan 0.000 0.517 111 D N -0.915 119.394 120.400 -0.151 0.000 2.274 111 D HA 0.488 5.128 4.640 -0.000 0.000 0.256 111 D C 0.394 176.655 176.300 -0.065 0.000 1.274 111 D CA 1.021 54.963 54.000 -0.097 0.000 0.998 111 D CB 1.303 42.032 40.800 -0.118 0.000 1.139 111 D HN 0.876 nan 8.370 nan 0.000 0.540 112 V N 0.677 120.560 119.914 -0.052 0.000 3.019 112 V HA 0.269 4.389 4.120 -0.000 0.000 0.248 112 V C -1.359 174.718 176.094 -0.029 0.000 1.660 112 V CA -0.466 61.815 62.300 -0.032 0.000 0.874 112 V CB 0.639 32.454 31.823 -0.014 0.000 1.161 112 V HN 0.401 nan 8.190 nan 0.000 0.491 113 V N 3.492 123.387 119.914 -0.032 0.000 2.715 113 V HA 0.862 4.982 4.120 -0.000 0.000 0.310 113 V C -0.596 175.485 176.094 -0.022 0.000 1.054 113 V CA -0.541 61.743 62.300 -0.028 0.000 0.928 113 V CB 1.853 33.655 31.823 -0.034 0.000 1.007 113 V HN 1.134 nan 8.190 nan 0.000 0.437 114 Q N 2.952 122.741 119.800 -0.017 0.000 2.303 114 Q HA 0.534 4.874 4.340 -0.000 0.000 0.267 114 Q C -2.771 173.221 176.000 -0.013 0.000 1.011 114 Q CA -1.796 53.999 55.803 -0.013 0.000 0.740 114 Q CB 2.212 30.946 28.738 -0.006 0.000 1.250 114 Q HN 0.763 nan 8.270 nan 0.000 0.458 115 P HA -0.128 nan 4.420 nan 0.000 0.261 115 P C 0.065 177.360 177.300 -0.009 0.000 1.165 115 P CA 0.479 63.571 63.100 -0.014 0.000 0.759 115 P CB 0.611 32.302 31.700 -0.016 0.000 0.772 116 E N 2.678 122.872 120.200 -0.009 0.000 2.352 116 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 116 E C 0.453 177.051 176.600 -0.002 0.000 1.024 116 E CA 1.279 57.675 56.400 -0.006 0.000 0.842 116 E CB -0.019 29.676 29.700 -0.007 0.000 0.753 116 E HN 0.363 nan 8.360 nan 0.000 0.508 117 N N -0.487 118.212 118.700 -0.001 0.000 2.217 117 N HA 0.018 4.758 4.740 -0.000 0.000 0.239 117 N C -0.804 174.710 175.510 0.007 0.000 1.330 117 N CA 0.402 53.455 53.050 0.005 0.000 0.838 117 N CB 1.107 39.596 38.487 0.004 0.000 1.287 117 N HN 0.008 nan 8.380 nan 0.000 0.498 118 D N 0.261 120.662 120.400 0.003 0.000 3.028 118 D HA -0.170 4.470 4.640 -0.000 0.000 0.207 118 D C -0.227 176.069 176.300 -0.007 0.000 1.100 118 D CA 0.467 54.468 54.000 0.002 0.000 0.995 118 D CB -1.053 39.755 40.800 0.015 0.000 1.108 118 D HN 0.246 nan 8.370 nan 0.000 0.421 119 L N 1.454 122.671 121.223 -0.009 0.000 2.325 119 L HA 0.369 4.709 4.340 -0.000 0.000 0.284 119 L C -0.060 176.796 176.870 -0.023 0.000 1.089 119 L CA -0.025 54.806 54.840 -0.015 0.000 0.836 119 L CB 0.140 42.191 42.059 -0.013 0.000 1.184 119 L HN 0.049 nan 8.230 nan 0.000 0.444 120 I N 5.607 126.160 120.570 -0.029 0.000 2.331 120 I HA 0.572 4.742 4.170 -0.000 0.000 0.292 120 I C 0.172 176.266 176.117 -0.039 0.000 0.998 120 I CA -0.440 60.839 61.300 -0.036 0.000 1.267 120 I CB 1.333 39.309 38.000 -0.039 0.000 1.386 120 I HN 0.790 nan 8.210 nan 0.000 0.476 121 A N 8.507 131.300 122.820 -0.045 0.000 2.569 121 A HA 0.768 5.088 4.320 -0.000 0.000 0.282 121 A C -0.590 176.957 177.584 -0.061 0.000 1.165 121 A CA -0.421 51.586 52.037 -0.050 0.000 0.747 121 A CB 0.494 19.464 19.000 -0.050 0.000 1.215 121 A HN 0.700 nan 8.150 nan 0.000 0.431 122 I N -0.322 120.213 120.570 -0.059 0.000 3.206 122 I HA 1.005 5.175 4.170 -0.000 0.000 0.313 122 I C 0.544 176.625 176.117 -0.061 0.000 1.103 122 I CA -0.882 60.381 61.300 -0.062 0.000 0.985 122 I CB 2.016 39.983 38.000 -0.055 0.000 1.240 122 I HN 1.336 nan 8.210 nan 0.000 0.464 123 G N 1.010 109.775 108.800 -0.058 0.000 2.541 123 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 123 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 123 G C 0.046 174.919 174.900 -0.045 0.000 1.286 123 G CA 0.021 45.091 45.100 -0.049 0.000 0.894 123 G HN 0.999 nan 8.290 nan 0.000 0.575 124 S N -0.658 115.030 115.700 -0.020 0.000 2.398 124 S HA -0.011 4.459 4.470 -0.000 0.000 0.220 124 S C 2.581 177.197 174.600 0.027 0.000 1.038 124 S CA 2.715 60.908 58.200 -0.011 0.000 1.080 124 S CB -0.968 62.257 63.200 0.042 0.000 1.039 124 S HN 2.277 nan 8.310 nan 0.000 0.419 125 G N -0.022 108.854 108.800 0.127 0.000 3.028 125 G HA2 0.222 4.182 3.960 -0.000 0.000 0.205 125 G HA3 0.222 4.182 3.960 -0.000 0.000 0.205 125 G C 1.166 176.080 174.900 0.023 0.000 1.182 125 G CA 0.602 45.856 45.100 0.257 0.000 0.860 125 G HN 0.673 nan 8.290 nan 0.000 0.507 126 G N 1.620 110.374 108.800 -0.078 0.000 2.513 126 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 126 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 126 G C 0.016 174.814 174.900 -0.170 0.000 1.160 126 G CA 1.206 46.242 45.100 -0.107 0.000 0.767 126 G HN 0.444 nan 8.290 nan 0.000 0.571 127 P HA -0.085 nan 4.420 nan 0.000 0.213 127 P C 1.308 178.462 177.300 -0.243 0.000 1.170 127 P CA 1.134 64.026 63.100 -0.346 0.000 0.893 127 P CB -0.211 31.177 31.700 -0.520 0.000 0.784 128 Y N 0.623 120.920 120.300 -0.005 0.000 2.030 128 Y HA -0.280 4.270 4.550 -0.000 0.000 0.272 128 Y C 2.638 178.535 175.900 -0.006 0.000 1.185 128 Y CA 1.160 59.259 58.100 -0.002 0.000 1.120 128 Y CB -2.184 36.278 38.460 0.003 0.000 0.955 128 Y HN -0.086 nan 8.280 nan 0.000 0.495 129 A N -0.218 122.679 122.820 0.129 0.000 1.958 129 A HA -0.353 3.967 4.320 -0.000 0.000 0.221 129 A C 2.317 179.915 177.584 0.023 0.000 1.178 129 A CA 2.270 54.343 52.037 0.060 0.000 0.642 129 A CB -0.960 18.057 19.000 0.027 0.000 0.816 129 A HN 0.647 nan 8.150 nan 0.000 0.453 130 Q N -0.934 118.864 119.800 -0.004 0.000 2.083 130 Q HA -0.019 4.321 4.340 -0.000 0.000 0.198 130 Q C 2.218 178.220 176.000 0.002 0.000 0.969 130 Q CA 1.237 57.032 55.803 -0.013 0.000 0.838 130 Q CB -0.338 28.378 28.738 -0.036 0.000 0.900 130 Q HN 0.603 nan 8.270 nan 0.000 0.436 131 A N 0.850 123.680 122.820 0.016 0.000 1.948 131 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 131 A C 2.220 179.823 177.584 0.031 0.000 1.177 131 A CA 1.897 53.951 52.037 0.029 0.000 0.636 131 A CB -0.911 18.124 19.000 0.058 0.000 0.815 131 A HN 0.561 nan 8.150 nan 0.000 0.449 132 A N -0.404 122.440 122.820 0.040 0.000 1.872 132 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 132 A C 2.537 180.130 177.584 0.015 0.000 1.187 132 A CA 1.836 53.891 52.037 0.030 0.000 0.614 132 A CB -1.159 17.863 19.000 0.036 0.000 0.826 132 A HN 1.099 nan 8.150 nan 0.000 0.442 133 A N 0.144 122.971 122.820 0.010 0.000 1.869 133 A HA -0.271 4.049 4.320 -0.000 0.000 0.218 133 A C 2.276 179.861 177.584 0.000 0.000 1.203 133 A CA 1.986 54.023 52.037 -0.000 0.000 0.638 133 A CB -0.632 18.364 19.000 -0.006 0.000 0.831 133 A HN 0.544 nan 8.150 nan 0.000 0.450 134 R N -0.977 119.524 120.500 0.001 0.000 2.080 134 R HA -0.109 4.231 4.340 -0.000 0.000 0.236 134 R C 2.557 178.860 176.300 0.004 0.000 1.137 134 R CA 1.292 57.393 56.100 0.002 0.000 0.943 134 R CB -0.580 29.720 30.300 0.000 0.000 0.846 134 R HN 0.544 nan 8.270 nan 0.000 0.431 135 A N 1.075 123.900 122.820 0.008 0.000 1.948 135 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 135 A C 2.132 179.720 177.584 0.007 0.000 1.177 135 A CA 1.389 53.431 52.037 0.009 0.000 0.636 135 A CB -0.471 18.536 19.000 0.013 0.000 0.815 135 A HN 0.203 nan 8.150 nan 0.000 0.449 136 L N -1.797 119.429 121.223 0.005 0.000 2.084 136 L HA 0.040 4.380 4.340 -0.000 0.000 0.202 136 L C 1.956 178.827 176.870 0.003 0.000 1.074 136 L CA 0.442 55.284 54.840 0.003 0.000 0.757 136 L CB -0.421 41.637 42.059 -0.000 0.000 0.918 136 L HN 0.395 nan 8.230 nan 0.000 0.444 137 L N 0.239 121.463 121.223 0.002 0.000 2.955 137 L HA -0.121 4.219 4.340 -0.000 0.000 0.260 137 L C 1.068 177.942 176.870 0.006 0.000 1.146 137 L CA 1.476 56.319 54.840 0.004 0.000 0.905 137 L CB -0.746 41.315 42.059 0.003 0.000 1.136 137 L HN 0.270 nan 8.230 nan 0.000 0.438 138 E N -2.460 117.743 120.200 0.005 0.000 2.626 138 E HA 0.142 4.492 4.350 -0.000 0.000 0.198 138 E C 0.372 176.975 176.600 0.005 0.000 0.943 138 E CA 0.076 56.479 56.400 0.005 0.000 1.515 138 E CB 0.381 30.084 29.700 0.005 0.000 1.677 138 E HN 0.314 nan 8.360 nan 0.000 0.897 139 N N 0.241 118.944 118.700 0.005 0.000 2.143 139 N HA 0.050 4.790 4.740 -0.000 0.000 0.229 139 N C -0.704 174.808 175.510 0.004 0.000 1.294 139 N CA 0.426 53.479 53.050 0.004 0.000 0.883 139 N CB 1.664 40.154 38.487 0.004 0.000 1.148 139 N HN 0.128 nan 8.380 nan 0.000 0.511 140 T N -2.965 111.592 114.554 0.004 0.000 2.865 140 T HA 0.446 4.796 4.350 -0.000 0.000 0.294 140 T C -0.016 174.687 174.700 0.005 0.000 1.119 140 T CA -0.535 61.567 62.100 0.003 0.000 1.007 140 T CB 2.195 71.064 68.868 0.001 0.000 1.225 140 T HN -0.293 nan 8.240 nan 0.000 0.515 141 E N 0.666 120.869 120.200 0.005 0.000 2.465 141 E HA 0.337 4.687 4.350 -0.000 0.000 0.195 141 E C 0.484 177.089 176.600 0.007 0.000 1.028 141 E CA -0.284 56.121 56.400 0.008 0.000 0.899 141 E CB -0.211 29.494 29.700 0.008 0.000 1.032 141 E HN 0.578 nan 8.360 nan 0.000 0.468 142 L N 0.946 122.170 121.223 0.002 0.000 2.492 142 L HA -0.029 4.311 4.340 -0.000 0.000 0.280 142 L C 1.119 177.988 176.870 -0.002 0.000 1.240 142 L CA 0.241 55.078 54.840 -0.004 0.000 0.831 142 L CB 0.269 42.322 42.059 -0.009 0.000 1.100 142 L HN 0.006 nan 8.230 nan 0.000 0.505 143 S N 0.759 116.451 115.700 -0.013 0.000 2.614 143 S HA 0.308 4.778 4.470 -0.000 0.000 0.265 143 S C 1.039 175.628 174.600 -0.019 0.000 1.303 143 S CA -0.007 58.183 58.200 -0.016 0.000 1.000 143 S CB 1.517 64.688 63.200 -0.049 0.000 0.935 143 S HN 0.654 nan 8.310 nan 0.000 0.551 144 A N 2.975 125.789 122.820 -0.009 0.000 1.933 144 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 144 A C 2.224 179.782 177.584 -0.044 0.000 1.175 144 A CA 1.657 53.688 52.037 -0.011 0.000 0.628 144 A CB -0.623 18.388 19.000 0.018 0.000 0.814 144 A HN 0.920 nan 8.150 nan 0.000 0.444 145 R N -0.637 119.820 120.500 -0.071 0.000 2.073 145 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 145 R C 2.028 178.277 176.300 -0.085 0.000 1.120 145 R CA 1.243 57.290 56.100 -0.088 0.000 0.967 145 R CB -0.139 30.093 30.300 -0.112 0.000 0.862 145 R HN 0.455 nan 8.270 nan 0.000 0.436 146 E N 0.943 121.099 120.200 -0.074 0.000 2.005 146 E HA -0.227 4.123 4.350 -0.000 0.000 0.198 146 E C 2.055 178.620 176.600 -0.058 0.000 1.010 146 E CA 1.498 57.858 56.400 -0.066 0.000 0.825 146 E CB -0.473 29.198 29.700 -0.050 0.000 0.769 146 E HN 0.404 nan 8.360 nan 0.000 0.456 147 I N 1.247 121.792 120.570 -0.041 0.000 2.381 147 I HA -0.321 3.849 4.170 -0.000 0.000 0.255 147 I C 2.339 178.433 176.117 -0.038 0.000 1.140 147 I CA 1.117 62.398 61.300 -0.031 0.000 1.404 147 I CB -0.310 37.679 38.000 -0.018 0.000 1.075 147 I HN 0.039 nan 8.210 nan 0.000 0.433 148 A N 0.389 123.178 122.820 -0.053 0.000 1.835 148 A HA -0.209 4.111 4.320 -0.000 0.000 0.213 148 A C 2.262 179.794 177.584 -0.087 0.000 1.210 148 A CA 1.445 53.446 52.037 -0.061 0.000 0.605 148 A CB -0.667 18.294 19.000 -0.066 0.000 0.860 148 A HN 0.378 nan 8.150 nan 0.000 0.447 149 E N -0.059 120.065 120.200 -0.127 0.000 2.130 149 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 149 E C 1.844 178.343 176.600 -0.168 0.000 0.998 149 E CA 1.551 57.822 56.400 -0.215 0.000 0.806 149 E CB 0.007 29.570 29.700 -0.228 0.000 0.738 149 E HN 0.395 nan 8.360 nan 0.000 0.459 150 K N -0.354 119.990 120.400 -0.093 0.000 2.155 150 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 150 K C 1.971 178.561 176.600 -0.017 0.000 1.052 150 K CA 0.945 57.203 56.287 -0.047 0.000 0.948 150 K CB -0.027 32.454 32.500 -0.033 0.000 0.728 150 K HN 0.187 nan 8.250 nan 0.000 0.448 151 A N 1.473 124.280 122.820 -0.023 0.000 1.874 151 A HA -0.018 4.302 4.320 -0.000 0.000 0.214 151 A C 2.141 179.733 177.584 0.013 0.000 1.189 151 A CA 0.520 52.558 52.037 0.001 0.000 0.615 151 A CB -0.551 18.446 19.000 -0.006 0.000 0.830 151 A HN 0.180 nan 8.150 nan 0.000 0.443 152 L N -0.449 120.771 121.223 -0.004 0.000 2.187 152 L HA -0.239 4.101 4.340 -0.000 0.000 0.213 152 L C 1.778 178.680 176.870 0.054 0.000 1.100 152 L CA 2.014 56.869 54.840 0.024 0.000 0.765 152 L CB -0.328 41.754 42.059 0.038 0.000 0.904 152 L HN 0.438 nan 8.230 nan 0.000 0.437 153 D N -0.431 120.020 120.400 0.084 0.000 2.137 153 D HA -0.126 4.514 4.640 -0.000 0.000 0.202 153 D C 2.239 178.612 176.300 0.122 0.000 0.970 153 D CA 0.935 55.033 54.000 0.163 0.000 0.837 153 D CB 0.132 41.058 40.800 0.210 0.000 0.981 153 D HN 0.263 nan 8.370 nan 0.000 0.475 154 I N 0.800 121.418 120.570 0.079 0.000 2.286 154 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 154 I C 2.374 178.518 176.117 0.045 0.000 1.115 154 I CA 0.730 62.069 61.300 0.065 0.000 1.392 154 I CB -0.370 37.661 38.000 0.051 0.000 1.065 154 I HN 0.009 nan 8.210 nan 0.000 0.418 155 A N 1.464 124.314 122.820 0.050 0.000 1.834 155 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 155 A C 2.496 180.078 177.584 -0.004 0.000 1.203 155 A CA 2.188 54.270 52.037 0.073 0.000 0.621 155 A CB -1.659 17.387 19.000 0.076 0.000 0.841 155 A HN 0.424 nan 8.150 nan 0.000 0.446 156 G N -0.596 108.141 108.800 -0.106 0.000 2.547 156 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.221 156 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.221 156 G C 1.284 176.139 174.900 -0.075 0.000 1.140 156 G CA 1.618 46.577 45.100 -0.236 0.000 0.760 156 G HN 0.495 nan 8.290 nan 0.000 0.583 157 D N -0.298 120.123 120.400 0.034 0.000 2.182 157 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 157 D C 2.149 178.450 176.300 0.001 0.000 0.986 157 D CA 0.523 54.595 54.000 0.120 0.000 0.847 157 D CB -0.051 40.826 40.800 0.128 0.000 0.942 157 D HN 0.404 nan 8.370 nan 0.000 0.467 158 I N -0.693 119.825 120.570 -0.086 0.000 4.035 158 I HA 0.089 4.259 4.170 -0.000 0.000 0.321 158 I C -0.048 175.906 176.117 -0.272 0.000 1.289 158 I CA -0.052 61.123 61.300 -0.209 0.000 1.236 158 I CB 0.720 38.519 38.000 -0.335 0.000 1.076 158 I HN -0.019 nan 8.210 nan 0.000 0.418 159 C N 2.808 122.013 119.300 -0.159 0.000 2.285 159 C HA 0.347 4.807 4.460 -0.000 0.000 0.335 159 C C 1.783 176.793 174.990 0.033 0.000 1.267 159 C CA -0.843 58.168 59.018 -0.011 0.000 1.762 159 C CB -0.142 27.703 27.740 0.175 0.000 2.365 159 C HN 0.518 nan 8.230 nan 0.000 0.527 160 I N 2.052 122.647 120.570 0.041 0.000 3.444 160 I HA 0.112 4.282 4.170 -0.000 0.000 0.287 160 I C 0.271 176.272 176.117 -0.193 0.000 1.302 160 I CA 0.974 62.223 61.300 -0.084 0.000 1.368 160 I CB -0.434 37.463 38.000 -0.172 0.000 1.048 160 I HN 0.707 nan 8.210 nan 0.000 0.487 161 Y N 1.284 121.596 120.300 0.019 0.000 2.555 161 Y HA 0.345 4.895 4.550 -0.000 0.000 0.259 161 Y C 0.272 176.173 175.900 0.002 0.000 1.179 161 Y CA -0.207 57.904 58.100 0.018 0.000 1.230 161 Y CB 0.501 38.978 38.460 0.030 0.000 1.146 161 Y HN 0.065 nan 8.280 nan 0.000 0.526 162 T N 0.971 115.574 114.554 0.081 0.000 2.921 162 T HA 0.287 4.637 4.350 -0.000 0.000 0.297 162 T C -0.397 174.264 174.700 -0.065 0.000 1.013 162 T CA -0.982 61.123 62.100 0.008 0.000 0.990 162 T CB 1.605 70.475 68.868 0.003 0.000 1.023 162 T HN 0.214 nan 8.240 nan 0.000 0.447 163 N N 0.990 119.633 118.700 -0.094 0.000 3.040 163 N HA 0.349 5.089 4.740 -0.000 0.000 0.339 163 N C 0.049 175.356 175.510 -0.338 0.000 1.387 163 N CA -0.529 52.464 53.050 -0.095 0.000 0.745 163 N CB 0.133 38.629 38.487 0.014 0.000 1.237 163 N HN 0.540 nan 8.380 nan 0.000 0.565 164 H N -2.568 116.408 119.070 -0.156 0.000 2.893 164 H HA 0.319 4.875 4.556 -0.000 0.000 0.270 164 H C -0.919 174.047 175.328 -0.603 0.000 1.095 164 H CA -0.682 55.127 56.048 -0.399 0.000 1.186 164 H CB -0.127 29.530 29.762 -0.174 0.000 1.562 164 H HN 0.389 nan 8.280 nan 0.000 0.536 165 F N 2.683 122.467 119.950 -0.277 0.000 2.533 165 F HA 0.180 4.707 4.527 0.000 0.000 0.378 165 F C 0.029 175.662 175.800 -0.278 0.000 1.070 165 F CA -0.458 57.427 58.000 -0.190 0.000 1.172 165 F CB -0.047 38.901 39.000 -0.086 0.000 1.085 165 F HN 0.140 nan 8.300 nan 0.000 0.552 166 H N 2.075 120.726 119.070 -0.699 0.000 2.585 166 H HA 0.769 5.325 4.556 -0.000 0.000 0.338 166 H C -0.568 174.249 175.328 -0.852 0.000 1.295 166 H CA -0.729 54.971 56.048 -0.580 0.000 1.356 166 H CB 1.476 31.063 29.762 -0.292 0.000 1.736 166 H HN 0.508 nan 8.280 nan 0.000 0.629 167 T N 1.093 115.471 114.554 -0.294 0.000 4.128 167 T HA 0.346 4.696 4.350 -0.000 0.000 0.376 167 T C -1.217 173.422 174.700 -0.102 0.000 1.109 167 T CA -0.548 61.417 62.100 -0.224 0.000 1.087 167 T CB 0.283 69.056 68.868 -0.157 0.000 1.190 167 T HN 0.592 nan 8.240 nan 0.000 0.473 168 I N 1.791 122.313 120.570 -0.079 0.000 2.644 168 I HA 0.547 4.717 4.170 -0.000 0.000 0.291 168 I C -1.307 174.782 176.117 -0.047 0.000 1.180 168 I CA -0.547 60.716 61.300 -0.061 0.000 1.040 168 I CB 1.628 39.578 38.000 -0.083 0.000 1.255 168 I HN 0.441 nan 8.210 nan 0.000 0.422 169 E N 6.483 126.663 120.200 -0.034 0.000 2.239 169 E HA 0.576 4.926 4.350 -0.000 0.000 0.261 169 E C -0.865 175.713 176.600 -0.036 0.000 1.016 169 E CA -0.388 55.995 56.400 -0.029 0.000 0.882 169 E CB 1.696 31.389 29.700 -0.011 0.000 1.190 169 E HN 0.685 nan 8.360 nan 0.000 0.415 170 E N -0.134 120.049 120.200 -0.028 0.000 2.221 170 E HA 0.556 4.906 4.350 -0.000 0.000 0.242 170 E C -0.154 176.449 176.600 0.005 0.000 1.218 170 E CA -0.643 55.742 56.400 -0.025 0.000 0.912 170 E CB 1.058 30.732 29.700 -0.044 0.000 1.771 170 E HN 0.411 nan 8.360 nan 0.000 0.490 171 L N -3.394 117.852 121.223 0.038 0.000 2.547 171 L HA 0.686 5.026 4.340 -0.000 0.000 0.309 171 L C -1.408 175.582 176.870 0.200 0.000 0.696 171 L CA -0.786 54.105 54.840 0.084 0.000 1.149 171 L CB 1.081 43.173 42.059 0.055 0.000 1.700 171 L HN 0.605 nan 8.230 nan 0.000 0.336 172 S N -0.533 115.266 115.700 0.165 0.000 2.584 172 S HA 0.672 5.142 4.470 -0.000 0.000 0.280 172 S C -1.468 173.213 174.600 0.136 0.000 1.162 172 S CA -0.337 57.957 58.200 0.157 0.000 0.951 172 S CB 0.881 64.196 63.200 0.191 0.000 1.108 172 S HN 0.945 nan 8.310 nan 0.000 0.464 173 Y N 0.000 120.226 120.300 -0.124 0.000 2.660 173 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 173 Y CA 0.000 58.052 58.100 -0.080 0.000 1.940 173 Y CB 0.000 38.437 38.460 -0.038 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758