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 1ob8_1_B DATA FIRST_RESID 4 DATA SEQUENCE DIGKNAEREL VSILRGEGFN AVRIPTXXXX XNPLPDIFAT KGNTLLSIEC DATA SEQUENCE KSTWENKVKV KEHQVRKLLD FLSMFTMKGV PLIAIKFKQV HEWRVLVPEK DATA SEQUENCE AEDIIVTIDN SIPIEDLFKI LEKRIEEKIL TP 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.306 176.300 0.011 0.000 2.045 4 D CA 0.000 54.007 54.000 0.011 0.000 0.868 4 D CB 0.000 40.807 40.800 0.012 0.000 0.688 5 I N 0.527 121.103 120.570 0.010 0.000 2.575 5 I HA 0.433 4.602 4.170 -0.001 0.000 0.285 5 I C 1.751 177.871 176.117 0.006 0.000 1.085 5 I CA 0.859 62.164 61.300 0.010 0.000 1.403 5 I CB 1.184 39.190 38.000 0.010 0.000 1.409 5 I HN 0.311 nan 8.210 nan 0.000 0.557 6 G N 4.099 112.902 108.800 0.006 0.000 2.143 6 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.248 6 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.248 6 G C 1.099 176.006 174.900 0.012 0.000 0.991 6 G CA 0.602 45.704 45.100 0.004 0.000 0.689 6 G HN 0.821 nan 8.290 nan 0.000 0.522 7 K N 0.126 120.533 120.400 0.012 0.000 2.103 7 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 7 K C 1.900 178.512 176.600 0.019 0.000 1.048 7 K CA 1.653 57.946 56.287 0.011 0.000 0.930 7 K CB -0.306 32.200 32.500 0.010 0.000 0.716 7 K HN 0.339 nan 8.250 nan 0.000 0.444 8 N N 1.280 119.995 118.700 0.025 0.000 2.084 8 N HA -0.154 4.585 4.740 -0.001 0.000 0.190 8 N C 1.819 177.366 175.510 0.061 0.000 1.030 8 N CA 1.919 54.990 53.050 0.035 0.000 0.849 8 N CB -0.267 38.240 38.487 0.033 0.000 1.012 8 N HN 0.379 nan 8.380 nan 0.000 0.423 9 A N 0.163 123.026 122.820 0.073 0.000 1.968 9 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 9 A C 2.031 179.730 177.584 0.192 0.000 1.169 9 A CA 1.257 53.398 52.037 0.174 0.000 0.638 9 A CB -0.531 18.541 19.000 0.120 0.000 0.812 9 A HN 0.484 nan 8.150 nan 0.000 0.446 10 E N -0.354 119.893 120.200 0.079 0.000 2.077 10 E HA -0.172 4.178 4.350 -0.001 0.000 0.193 10 E C 2.310 178.889 176.600 -0.035 0.000 0.989 10 E CA 1.023 57.427 56.400 0.007 0.000 0.800 10 E CB -0.154 29.539 29.700 -0.012 0.000 0.746 10 E HN 0.520 nan 8.360 nan 0.000 0.452 11 R N 0.705 121.199 120.500 -0.010 0.000 2.081 11 R HA -0.161 4.179 4.340 -0.001 0.000 0.235 11 R C 2.386 178.667 176.300 -0.033 0.000 1.131 11 R CA 1.339 57.424 56.100 -0.025 0.000 0.960 11 R CB -0.175 30.123 30.300 -0.004 0.000 0.856 11 R HN 0.231 nan 8.270 nan 0.000 0.436 12 E N 0.697 120.905 120.200 0.014 0.000 2.077 12 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 12 E C 1.875 178.383 176.600 -0.153 0.000 0.989 12 E CA 0.903 57.315 56.400 0.019 0.000 0.800 12 E CB 0.056 29.872 29.700 0.193 0.000 0.746 12 E HN 0.111 nan 8.360 nan 0.000 0.452 13 L N 0.401 121.451 121.223 -0.289 0.000 2.109 13 L HA -0.092 4.248 4.340 -0.001 0.000 0.207 13 L C 2.202 178.858 176.870 -0.355 0.000 1.086 13 L CA 1.119 55.587 54.840 -0.620 0.000 0.760 13 L CB -0.356 41.238 42.059 -0.775 0.000 0.910 13 L HN 0.020 nan 8.230 nan 0.000 0.437 14 V N -0.875 118.903 119.914 -0.227 0.000 2.332 14 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 14 V C 2.605 178.612 176.094 -0.145 0.000 1.055 14 V CA 1.950 64.145 62.300 -0.175 0.000 1.038 14 V CB -0.672 31.068 31.823 -0.139 0.000 0.651 14 V HN 0.506 nan 8.190 nan 0.000 0.450 15 S N -0.353 115.271 115.700 -0.126 0.000 2.368 15 S HA -0.120 4.349 4.470 -0.001 0.000 0.225 15 S C 1.854 176.384 174.600 -0.116 0.000 1.030 15 S CA 1.609 59.751 58.200 -0.098 0.000 0.999 15 S CB -0.331 62.830 63.200 -0.065 0.000 0.844 15 S HN 0.501 nan 8.310 nan 0.000 0.459 16 I N 1.234 121.706 120.570 -0.162 0.000 2.179 16 I HA -0.208 3.962 4.170 -0.001 0.000 0.242 16 I C 2.043 178.061 176.117 -0.164 0.000 1.088 16 I CA 1.148 62.349 61.300 -0.165 0.000 1.357 16 I CB -0.347 37.499 38.000 -0.256 0.000 1.051 16 I HN 0.233 nan 8.210 nan 0.000 0.409 17 L N 0.021 121.154 121.223 -0.149 0.000 2.046 17 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 17 L C 2.699 179.556 176.870 -0.022 0.000 1.077 17 L CA 1.435 56.218 54.840 -0.096 0.000 0.747 17 L CB -0.532 41.455 42.059 -0.121 0.000 0.896 17 L HN 0.141 nan 8.230 nan 0.000 0.432 18 R N -0.286 120.178 120.500 -0.060 0.000 2.115 18 R HA -0.069 4.270 4.340 -0.001 0.000 0.230 18 R C 2.282 178.534 176.300 -0.080 0.000 1.111 18 R CA 1.035 57.103 56.100 -0.053 0.000 0.976 18 R CB -0.575 29.686 30.300 -0.065 0.000 0.870 18 R HN 0.412 nan 8.270 nan 0.000 0.445 19 G N 0.650 109.387 108.800 -0.105 0.000 2.509 19 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.218 19 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.218 19 G C 1.027 175.826 174.900 -0.168 0.000 1.124 19 G CA 0.278 45.308 45.100 -0.118 0.000 0.776 19 G HN 0.186 nan 8.290 nan 0.000 0.547 20 E N 0.047 120.113 120.200 -0.222 0.000 2.465 20 E HA 0.208 4.558 4.350 -0.001 0.000 0.195 20 E C 1.596 178.067 176.600 -0.215 0.000 1.028 20 E CA 0.381 56.598 56.400 -0.305 0.000 0.899 20 E CB 0.297 29.547 29.700 -0.750 0.000 1.032 20 E HN 0.380 nan 8.360 nan 0.000 0.468 21 G N 1.215 109.906 108.800 -0.182 0.000 2.157 21 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.248 21 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.248 21 G C -0.027 174.666 174.900 -0.344 0.000 0.979 21 G CA -0.244 44.700 45.100 -0.259 0.000 0.650 21 G HN 0.190 nan 8.290 nan 0.000 0.529 22 F N 0.886 120.754 119.950 -0.136 0.000 2.404 22 F HA 0.493 5.019 4.527 -0.000 0.000 0.345 22 F C 0.742 176.474 175.800 -0.113 0.000 1.110 22 F CA -1.213 56.725 58.000 -0.103 0.000 1.130 22 F CB 1.106 40.054 39.000 -0.087 0.000 1.129 22 F HN -0.007 nan 8.300 nan 0.000 0.500 23 N N 3.050 121.779 118.700 0.049 0.000 2.508 23 N HA 0.321 5.061 4.740 -0.001 0.000 0.253 23 N C -0.961 174.500 175.510 -0.082 0.000 1.145 23 N CA 0.011 53.047 53.050 -0.024 0.000 0.973 23 N CB 0.252 38.722 38.487 -0.028 0.000 1.305 23 N HN 0.667 nan 8.380 nan 0.000 0.506 24 A N 2.636 125.383 122.820 -0.122 0.000 2.324 24 A HA 0.733 5.053 4.320 -0.001 0.000 0.330 24 A C -0.658 176.737 177.584 -0.314 0.000 1.165 24 A CA -0.527 51.367 52.037 -0.237 0.000 0.813 24 A CB 1.159 20.060 19.000 -0.165 0.000 1.197 24 A HN 0.308 nan 8.150 nan 0.000 0.484 25 V N 2.355 121.968 119.914 -0.501 0.000 2.888 25 V HA 0.532 4.652 4.120 -0.001 0.000 0.309 25 V C -0.178 175.727 176.094 -0.315 0.000 1.114 25 V CA -0.933 61.130 62.300 -0.395 0.000 0.940 25 V CB 2.000 33.555 31.823 -0.447 0.000 1.021 25 V HN 1.116 nan 8.190 nan 0.000 0.426 26 R N 3.397 123.804 120.500 -0.155 0.000 2.500 26 R HA 0.806 5.145 4.340 -0.001 0.000 0.277 26 R C -1.071 175.220 176.300 -0.015 0.000 1.026 26 R CA -0.654 55.395 56.100 -0.086 0.000 1.058 26 R CB 1.401 31.663 30.300 -0.064 0.000 1.078 26 R HN 0.580 nan 8.270 nan 0.000 0.509 27 I N 2.470 123.051 120.570 0.019 0.000 2.336 27 I HA 0.290 4.459 4.170 -0.001 0.000 0.292 27 I C -2.004 174.132 176.117 0.031 0.000 0.991 27 I CA -2.796 58.541 61.300 0.060 0.000 1.227 27 I CB 1.894 39.937 38.000 0.071 0.000 1.366 27 I HN 0.420 nan 8.210 nan 0.000 0.466 28 P HA 0.086 nan 4.420 nan 0.000 0.266 28 P C -0.244 177.071 177.300 0.024 0.000 1.195 28 P CA 0.025 63.141 63.100 0.025 0.000 0.768 28 P CB 0.469 32.187 31.700 0.029 0.000 0.838 36 P HA 0.251 nan 4.420 nan 0.000 0.224 36 P C -0.060 177.281 177.300 0.068 0.000 1.157 36 P CA 0.738 63.875 63.100 0.061 0.000 0.799 36 P CB 1.095 32.828 31.700 0.054 0.000 0.809 37 L N -0.114 121.133 121.223 0.039 0.000 2.323 37 L HA 0.500 4.839 4.340 -0.001 0.000 0.265 37 L C -2.477 174.341 176.870 -0.086 0.000 1.012 37 L CA -2.884 51.953 54.840 -0.005 0.000 0.820 37 L CB 1.940 43.999 42.059 0.001 0.000 1.334 37 L HN -0.312 nan 8.230 nan 0.000 0.427 38 P HA 0.036 nan 4.420 nan 0.000 0.271 38 P C -0.432 176.785 177.300 -0.138 0.000 1.233 38 P CA -0.168 62.804 63.100 -0.214 0.000 0.789 38 P CB 0.630 32.097 31.700 -0.389 0.000 0.951 39 D N 0.017 120.361 120.400 -0.094 0.000 2.117 39 D HA -0.001 4.638 4.640 -0.001 0.000 0.198 39 D C 0.768 177.028 176.300 -0.068 0.000 0.982 39 D CA 1.629 55.592 54.000 -0.062 0.000 0.828 39 D CB 0.022 40.792 40.800 -0.050 0.000 0.967 39 D HN 0.324 nan 8.370 nan 0.000 0.464 40 I N -0.419 120.095 120.570 -0.093 0.000 2.722 40 I HA 0.275 4.445 4.170 -0.001 0.000 0.295 40 I C -1.055 175.020 176.117 -0.071 0.000 1.161 40 I CA -1.187 60.048 61.300 -0.109 0.000 1.032 40 I CB 2.424 40.335 38.000 -0.147 0.000 1.244 40 I HN -0.229 nan 8.210 nan 0.000 0.421 41 F N 3.837 123.673 119.950 -0.190 0.000 2.611 41 F HA 1.007 5.533 4.527 -0.001 0.000 0.324 41 F C -0.754 175.012 175.800 -0.057 0.000 1.061 41 F CA -1.021 56.894 58.000 -0.142 0.000 0.954 41 F CB 1.754 40.672 39.000 -0.136 0.000 1.301 41 F HN 0.487 nan 8.300 nan 0.000 0.482 42 A N 1.121 123.962 122.820 0.034 0.000 2.577 42 A HA 0.722 5.041 4.320 -0.001 0.000 0.297 42 A C -0.926 176.772 177.584 0.191 0.000 1.060 42 A CA -0.206 51.818 52.037 -0.022 0.000 0.697 42 A CB 1.111 20.073 19.000 -0.064 0.000 1.281 42 A HN 1.391 nan 8.150 nan 0.000 0.402 43 T N -0.859 113.821 114.554 0.210 0.000 2.916 43 T HA 0.833 5.182 4.350 -0.001 0.000 0.292 43 T C -0.734 174.060 174.700 0.157 0.000 1.055 43 T CA -0.762 61.466 62.100 0.212 0.000 1.009 43 T CB 1.976 70.911 68.868 0.113 0.000 1.118 43 T HN 0.862 nan 8.240 nan 0.000 0.497 44 K N 0.851 121.278 120.400 0.044 0.000 2.616 44 K HA 0.500 4.820 4.320 -0.001 0.000 0.255 44 K C 0.737 177.274 176.600 -0.104 0.000 0.995 44 K CA 0.205 56.367 56.287 -0.209 0.000 0.860 44 K CB 0.842 32.882 32.500 -0.766 0.000 1.264 44 K HN 1.274 nan 8.250 nan 0.000 0.451 45 G N 3.624 112.373 108.800 -0.086 0.000 2.622 45 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.307 45 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.307 45 G C 0.313 175.209 174.900 -0.007 0.000 1.226 45 G CA 0.538 45.612 45.100 -0.045 0.000 0.997 45 G HN 0.747 nan 8.290 nan 0.000 0.551 46 N N 0.889 119.594 118.700 0.008 0.000 2.276 46 N HA 0.188 4.928 4.740 -0.001 0.000 0.212 46 N C -0.149 175.389 175.510 0.047 0.000 1.127 46 N CA 0.531 53.597 53.050 0.026 0.000 0.834 46 N CB 0.112 38.612 38.487 0.023 0.000 1.014 46 N HN 0.462 nan 8.380 nan 0.000 0.491 47 T N 1.182 115.776 114.554 0.067 0.000 2.829 47 T HA 0.373 4.722 4.350 -0.001 0.000 0.282 47 T C -0.831 173.955 174.700 0.143 0.000 0.990 47 T CA -0.373 61.797 62.100 0.117 0.000 1.028 47 T CB 1.897 70.871 68.868 0.177 0.000 0.951 47 T HN 0.052 nan 8.240 nan 0.000 0.460 48 L N 4.983 126.279 121.223 0.121 0.000 2.349 48 L HA 0.587 4.927 4.340 -0.001 0.000 0.278 48 L C -1.331 175.618 176.870 0.133 0.000 0.996 48 L CA -0.584 54.325 54.840 0.115 0.000 0.825 48 L CB 0.884 42.950 42.059 0.013 0.000 1.243 48 L HN 0.566 nan 8.230 nan 0.000 0.412 49 L N 3.758 125.059 121.223 0.130 0.000 2.307 49 L HA 0.568 4.908 4.340 -0.001 0.000 0.282 49 L C 0.180 177.116 176.870 0.111 0.000 1.051 49 L CA -0.427 54.446 54.840 0.055 0.000 0.804 49 L CB 1.610 43.611 42.059 -0.096 0.000 1.197 49 L HN 0.714 nan 8.230 nan 0.000 0.431 50 S N 4.566 120.319 115.700 0.088 0.000 2.640 50 S HA 0.671 5.141 4.470 -0.001 0.000 0.320 50 S C -0.740 173.847 174.600 -0.021 0.000 1.097 50 S CA -0.497 57.742 58.200 0.065 0.000 1.092 50 S CB 0.363 63.691 63.200 0.214 0.000 0.988 50 S HN 0.458 nan 8.310 nan 0.000 0.470 51 I N 3.359 123.883 120.570 -0.076 0.000 2.465 51 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 51 I C -0.421 175.649 176.117 -0.079 0.000 1.014 51 I CA -0.796 60.455 61.300 -0.081 0.000 1.093 51 I CB 2.128 40.063 38.000 -0.109 0.000 1.267 51 I HN 0.511 nan 8.210 nan 0.000 0.431 52 E N 5.238 125.401 120.200 -0.061 0.000 2.156 52 E HA 0.359 4.709 4.350 -0.001 0.000 0.279 52 E C -1.491 175.086 176.600 -0.038 0.000 0.965 52 E CA -0.348 56.019 56.400 -0.054 0.000 0.789 52 E CB 1.439 31.106 29.700 -0.055 0.000 1.098 52 E HN 0.635 nan 8.360 nan 0.000 0.397 53 C N 5.392 124.678 119.300 -0.024 0.000 2.379 53 C HA 0.790 5.250 4.460 -0.001 0.000 0.323 53 C C -1.142 173.852 174.990 0.008 0.000 1.262 53 C CA -0.518 58.517 59.018 0.028 0.000 1.581 53 C CB -0.351 27.409 27.740 0.033 0.000 2.221 53 C HN 0.903 nan 8.230 nan 0.000 0.497 54 K N 3.410 123.802 120.400 -0.013 0.000 2.543 54 K HA 0.557 4.877 4.320 -0.001 0.000 0.255 54 K C -1.269 175.177 176.600 -0.257 0.000 0.934 54 K CA -0.096 56.123 56.287 -0.114 0.000 0.810 54 K CB 1.882 34.296 32.500 -0.144 0.000 1.315 54 K HN 0.678 nan 8.250 nan 0.000 0.433 55 S N 1.666 117.197 115.700 -0.282 0.000 2.509 55 S HA 0.686 5.156 4.470 -0.001 0.000 0.297 55 S C -1.258 173.096 174.600 -0.409 0.000 1.118 55 S CA -0.225 57.697 58.200 -0.463 0.000 1.074 55 S CB 1.518 64.483 63.200 -0.392 0.000 1.038 55 S HN 0.613 nan 8.310 nan 0.000 0.498 56 T N 2.965 117.207 114.554 -0.521 0.000 2.885 56 T HA 0.423 4.772 4.350 -0.001 0.000 0.322 56 T C -0.860 173.581 174.700 -0.431 0.000 1.387 56 T CA -0.516 61.362 62.100 -0.370 0.000 1.041 56 T CB 0.580 69.307 68.868 -0.235 0.000 1.287 56 T HN 0.757 nan 8.240 nan 0.000 0.491 57 W N 1.486 122.756 121.300 -0.050 0.000 3.197 57 W HA 0.295 4.954 4.660 -0.002 0.000 0.274 57 W C 1.109 177.643 176.519 0.024 0.000 1.297 57 W CA -0.486 56.853 57.345 -0.010 0.000 1.662 57 W CB 0.514 29.968 29.460 -0.011 0.000 1.106 57 W HN 0.443 nan 8.180 nan 0.000 0.663 58 E N 0.207 120.521 120.200 0.191 0.000 2.345 58 E HA 0.057 4.407 4.350 -0.001 0.000 0.259 58 E C 0.229 176.955 176.600 0.209 0.000 1.117 58 E CA 0.095 56.592 56.400 0.162 0.000 0.913 58 E CB 0.524 30.289 29.700 0.109 0.000 1.057 58 E HN 0.156 nan 8.360 nan 0.000 0.432 59 N N -0.025 118.782 118.700 0.178 0.000 2.280 59 N HA 0.015 4.755 4.740 -0.001 0.000 0.192 59 N C -0.579 175.062 175.510 0.218 0.000 1.109 59 N CA 0.117 53.267 53.050 0.167 0.000 0.855 59 N CB 0.233 38.743 38.487 0.037 0.000 0.974 59 N HN 0.287 nan 8.380 nan 0.000 0.482 60 K N -1.316 119.229 120.400 0.243 0.000 2.508 60 K HA 0.673 4.993 4.320 -0.001 0.000 0.260 60 K C -1.557 175.132 176.600 0.148 0.000 0.949 60 K CA -0.964 55.458 56.287 0.225 0.000 0.834 60 K CB 2.145 34.707 32.500 0.105 0.000 1.365 60 K HN -0.293 nan 8.250 nan 0.000 0.437 61 V N 1.547 121.525 119.914 0.107 0.000 2.525 61 V HA 0.350 4.469 4.120 -0.001 0.000 0.299 61 V C -0.904 175.199 176.094 0.014 0.000 1.034 61 V CA -0.772 61.535 62.300 0.011 0.000 0.863 61 V CB 1.656 33.429 31.823 -0.082 0.000 0.999 61 V HN 0.814 nan 8.190 nan 0.000 0.423 62 K N 4.091 124.494 120.400 0.005 0.000 2.312 62 K HA 0.576 4.896 4.320 -0.001 0.000 0.287 62 K C -1.086 175.500 176.600 -0.023 0.000 1.062 62 K CA -0.269 56.018 56.287 0.000 0.000 0.934 62 K CB 1.206 33.710 32.500 0.008 0.000 1.027 62 K HN 0.488 nan 8.250 nan 0.000 0.478 63 V N 5.977 125.871 119.914 -0.033 0.000 2.384 63 V HA 0.227 4.347 4.120 -0.001 0.000 0.287 63 V C -0.071 175.974 176.094 -0.082 0.000 1.020 63 V CA -0.978 61.281 62.300 -0.068 0.000 0.850 63 V CB 1.262 33.047 31.823 -0.064 0.000 0.987 63 V HN 0.764 nan 8.190 nan 0.000 0.436 64 K N 2.770 123.085 120.400 -0.141 0.000 2.219 64 K HA 0.158 4.477 4.320 -0.001 0.000 0.258 64 K C 1.336 177.841 176.600 -0.158 0.000 1.008 64 K CA -0.158 56.051 56.287 -0.129 0.000 0.928 64 K CB 1.113 33.539 32.500 -0.123 0.000 0.983 64 K HN 0.806 nan 8.250 nan 0.000 0.484 65 E N 1.491 121.668 120.200 -0.037 0.000 2.130 65 E HA -0.269 4.081 4.350 -0.001 0.000 0.196 65 E C 1.658 178.256 176.600 -0.002 0.000 0.998 65 E CA 1.413 57.812 56.400 -0.003 0.000 0.806 65 E CB 0.033 29.761 29.700 0.047 0.000 0.738 65 E HN 0.652 nan 8.360 nan 0.000 0.459 66 H N -0.441 118.636 119.070 0.012 0.000 2.462 66 H HA -0.017 4.539 4.556 -0.001 0.000 0.292 66 H C 1.687 177.024 175.328 0.015 0.000 1.049 66 H CA 1.107 57.163 56.048 0.014 0.000 1.334 66 H CB -0.130 29.639 29.762 0.012 0.000 1.404 66 H HN 0.305 nan 8.280 nan 0.000 0.544 67 Q N 0.872 120.362 119.800 -0.518 0.000 2.046 67 Q HA -0.039 4.300 4.340 -0.001 0.000 0.200 67 Q C 2.783 178.714 176.000 -0.114 0.000 0.975 67 Q CA 1.485 57.113 55.803 -0.291 0.000 0.836 67 Q CB 0.219 28.761 28.738 -0.327 0.000 0.896 67 Q HN 0.269 nan 8.270 nan 0.000 0.428 68 V N 1.024 120.881 119.914 -0.095 0.000 2.343 68 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 68 V C 2.317 178.413 176.094 0.003 0.000 1.051 68 V CA 2.036 64.315 62.300 -0.035 0.000 1.036 68 V CB -0.614 31.194 31.823 -0.025 0.000 0.654 68 V HN 0.315 nan 8.190 nan 0.000 0.451 69 R N 0.790 121.299 120.500 0.015 0.000 2.105 69 R HA -0.229 4.110 4.340 -0.001 0.000 0.239 69 R C 2.416 178.752 176.300 0.061 0.000 1.135 69 R CA 2.072 58.199 56.100 0.044 0.000 0.967 69 R CB -0.325 30.011 30.300 0.059 0.000 0.861 69 R HN 0.574 nan 8.270 nan 0.000 0.442 70 K N 0.704 121.139 120.400 0.058 0.000 2.057 70 K HA -0.150 4.170 4.320 -0.001 0.000 0.207 70 K C 2.011 178.669 176.600 0.097 0.000 1.049 70 K CA 1.548 57.882 56.287 0.077 0.000 0.931 70 K CB -0.158 32.378 32.500 0.061 0.000 0.714 70 K HN 0.270 nan 8.250 nan 0.000 0.440 71 L N 1.006 122.267 121.223 0.063 0.000 2.046 71 L HA -0.175 4.165 4.340 -0.001 0.000 0.208 71 L C 2.530 179.491 176.870 0.153 0.000 1.077 71 L CA 1.045 55.936 54.840 0.085 0.000 0.747 71 L CB -0.443 41.637 42.059 0.035 0.000 0.896 71 L HN 0.214 nan 8.230 nan 0.000 0.432 72 L N -0.669 120.619 121.223 0.108 0.000 2.109 72 L HA -0.163 4.176 4.340 -0.001 0.000 0.207 72 L C 2.153 179.091 176.870 0.114 0.000 1.086 72 L CA 0.825 55.726 54.840 0.101 0.000 0.760 72 L CB -0.569 41.528 42.059 0.063 0.000 0.910 72 L HN 0.239 nan 8.230 nan 0.000 0.437 73 D N -0.151 120.319 120.400 0.117 0.000 2.144 73 D HA -0.195 4.445 4.640 -0.001 0.000 0.200 73 D C 1.878 178.255 176.300 0.128 0.000 0.978 73 D CA 1.066 55.124 54.000 0.096 0.000 0.833 73 D CB -0.125 40.728 40.800 0.087 0.000 0.961 73 D HN 0.169 nan 8.370 nan 0.000 0.470 74 F N 1.217 121.201 119.950 0.058 0.000 2.102 74 F HA -0.115 4.412 4.527 -0.001 0.000 0.298 74 F C 2.100 178.021 175.800 0.202 0.000 1.105 74 F CA 1.148 59.214 58.000 0.110 0.000 1.239 74 F CB -0.280 38.776 39.000 0.094 0.000 0.991 74 F HN -0.114 nan 8.300 nan 0.000 0.474 75 L N -0.223 121.148 121.223 0.248 0.000 2.083 75 L HA -0.236 4.104 4.340 -0.001 0.000 0.209 75 L C 2.297 179.224 176.870 0.096 0.000 1.083 75 L CA 1.529 56.474 54.840 0.174 0.000 0.752 75 L CB -0.850 41.308 42.059 0.166 0.000 0.899 75 L HN 0.161 nan 8.230 nan 0.000 0.433 76 S N -0.745 114.977 115.700 0.037 0.000 2.555 76 S HA -0.038 4.431 4.470 -0.001 0.000 0.230 76 S C 1.767 176.295 174.600 -0.121 0.000 0.978 76 S CA 0.756 58.944 58.200 -0.019 0.000 0.934 76 S CB -0.171 63.023 63.200 -0.010 0.000 0.766 76 S HN 0.396 nan 8.310 nan 0.000 0.533 77 M N 0.207 119.655 119.600 -0.253 0.000 2.492 77 M HA 0.200 4.680 4.480 -0.001 0.000 0.262 77 M C -0.460 175.375 176.300 -0.776 0.000 1.090 77 M CA 0.896 55.847 55.300 -0.582 0.000 1.110 77 M CB -0.088 31.960 32.600 -0.919 0.000 1.407 77 M HN 0.202 nan 8.290 nan 0.000 0.470 78 F N -0.722 119.101 119.950 -0.211 0.000 2.556 78 F HA 0.255 4.781 4.527 -0.001 0.000 0.327 78 F C 1.305 177.050 175.800 -0.092 0.000 1.059 78 F CA -1.100 56.802 58.000 -0.162 0.000 0.953 78 F CB 1.087 39.969 39.000 -0.198 0.000 1.227 78 F HN -0.158 nan 8.300 nan 0.000 0.478 79 T N -1.537 113.092 114.554 0.124 0.000 3.273 79 T HA 0.373 4.723 4.350 -0.001 0.000 0.254 79 T C 0.210 174.955 174.700 0.075 0.000 1.002 79 T CA -0.119 62.019 62.100 0.065 0.000 0.913 79 T CB -0.615 68.273 68.868 0.034 0.000 1.056 79 T HN 0.381 nan 8.240 nan 0.000 0.576 80 M N 1.131 120.793 119.600 0.103 0.000 2.494 80 M HA 0.405 4.885 4.480 -0.001 0.000 0.300 80 M C 0.121 176.460 176.300 0.065 0.000 1.189 80 M CA -0.879 54.464 55.300 0.072 0.000 0.982 80 M CB 1.435 34.066 32.600 0.052 0.000 1.534 80 M HN -0.097 nan 8.290 nan 0.000 0.488 81 K N 1.449 121.884 120.400 0.058 0.000 2.278 81 K HA 0.250 4.570 4.320 -0.001 0.000 0.289 81 K C 0.055 176.698 176.600 0.071 0.000 1.080 81 K CA -0.295 56.027 56.287 0.059 0.000 0.934 81 K CB -0.092 32.441 32.500 0.055 0.000 1.093 81 K HN 0.799 nan 8.250 nan 0.000 0.459 82 G N 1.587 110.430 108.800 0.071 0.000 2.356 82 G HA2 0.412 4.371 3.960 -0.001 0.000 0.298 82 G HA3 0.412 4.371 3.960 -0.001 0.000 0.298 82 G C -0.610 174.334 174.900 0.073 0.000 1.145 82 G CA -0.487 44.663 45.100 0.083 0.000 0.850 82 G HN 0.334 nan 8.290 nan 0.000 0.487 83 V N 4.865 124.823 119.914 0.073 0.000 2.409 83 V HA 0.370 4.490 4.120 -0.001 0.000 0.290 83 V C -2.111 174.007 176.094 0.040 0.000 1.017 83 V CA -1.572 60.755 62.300 0.046 0.000 0.841 83 V CB 2.057 33.899 31.823 0.031 0.000 1.003 83 V HN 0.694 nan 8.190 nan 0.000 0.426 84 P HA 0.451 nan 4.420 nan 0.000 0.280 84 P C -1.108 176.187 177.300 -0.007 0.000 1.244 84 P CA -0.415 62.702 63.100 0.028 0.000 0.784 84 P CB 2.164 33.884 31.700 0.034 0.000 0.913 85 L N 4.127 125.334 121.223 -0.026 0.000 2.436 85 L HA 0.483 4.822 4.340 -0.001 0.000 0.268 85 L C -0.777 176.066 176.870 -0.046 0.000 0.974 85 L CA -0.741 54.069 54.840 -0.051 0.000 0.826 85 L CB 1.709 43.713 42.059 -0.092 0.000 1.291 85 L HN 0.262 nan 8.230 nan 0.000 0.406 86 I N 4.357 124.906 120.570 -0.035 0.000 2.312 86 I HA 0.611 4.781 4.170 -0.001 0.000 0.290 86 I C 0.005 176.111 176.117 -0.018 0.000 1.008 86 I CA -0.360 60.921 61.300 -0.030 0.000 1.226 86 I CB 1.578 39.563 38.000 -0.024 0.000 1.371 86 I HN 0.743 nan 8.210 nan 0.000 0.468 87 A N 8.398 131.218 122.820 -0.001 0.000 2.273 87 A HA 0.761 5.081 4.320 -0.001 0.000 0.315 87 A C -0.672 176.990 177.584 0.130 0.000 1.256 87 A CA -0.452 51.633 52.037 0.082 0.000 0.851 87 A CB 0.566 19.595 19.000 0.048 0.000 1.172 87 A HN 0.516 nan 8.150 nan 0.000 0.508 88 I N 2.019 122.599 120.570 0.017 0.000 2.436 88 I HA 0.346 4.516 4.170 -0.001 0.000 0.289 88 I C 0.121 175.881 176.117 -0.595 0.000 1.010 88 I CA -0.494 60.583 61.300 -0.372 0.000 1.098 88 I CB 1.824 39.373 38.000 -0.752 0.000 1.266 88 I HN 0.710 nan 8.210 nan 0.000 0.434 89 K N 6.320 126.091 120.400 -1.049 0.000 2.250 89 K HA 0.340 4.660 4.320 -0.001 0.000 0.280 89 K C -1.059 175.008 176.600 -0.889 0.000 1.098 89 K CA -0.423 55.052 56.287 -1.353 0.000 0.916 89 K CB 0.261 31.581 32.500 -1.966 0.000 1.209 89 K HN 0.254 nan 8.250 nan 0.000 0.461 90 F N 4.643 124.299 119.950 -0.490 0.000 2.509 90 F HA 0.137 4.664 4.527 0.001 0.000 0.350 90 F C 1.281 176.845 175.800 -0.393 0.000 1.220 90 F CA -0.028 57.763 58.000 -0.348 0.000 1.151 90 F CB 0.727 39.605 39.000 -0.202 0.000 1.379 90 F HN 0.474 nan 8.300 nan 0.000 0.610 91 K N 1.062 121.191 120.400 -0.451 0.000 2.211 91 K HA -0.152 4.167 4.320 -0.001 0.000 0.203 91 K C 1.890 178.342 176.600 -0.247 0.000 1.050 91 K CA 0.680 56.576 56.287 -0.651 0.000 0.945 91 K CB 0.069 31.604 32.500 -1.609 0.000 0.732 91 K HN 0.551 nan 8.250 nan 0.000 0.451 92 Q N 0.172 119.983 119.800 0.018 0.000 2.152 92 Q HA -0.137 4.203 4.340 -0.001 0.000 0.206 92 Q C 2.021 178.103 176.000 0.136 0.000 0.985 92 Q CA 1.628 57.562 55.803 0.218 0.000 0.863 92 Q CB -0.110 28.744 28.738 0.195 0.000 0.904 92 Q HN 0.372 nan 8.270 nan 0.000 0.422 93 V N -4.226 115.735 119.914 0.079 0.000 3.528 93 V HA 0.239 4.359 4.120 -0.001 0.000 0.294 93 V C 0.133 176.297 176.094 0.116 0.000 1.404 93 V CA 0.271 62.616 62.300 0.074 0.000 1.065 93 V CB -0.536 31.301 31.823 0.023 0.000 0.904 93 V HN 0.422 nan 8.190 nan 0.000 0.435 94 H N 0.506 119.539 119.070 -0.062 0.000 2.756 94 H HA -0.180 4.376 4.556 -0.001 0.000 0.315 94 H C -0.024 175.258 175.328 -0.077 0.000 1.210 94 H CA 1.247 57.239 56.048 -0.092 0.000 1.150 94 H CB -1.337 28.411 29.762 -0.024 0.000 1.463 94 H HN 0.836 nan 8.280 nan 0.000 0.427 95 E N 0.067 120.159 120.200 -0.180 0.000 2.275 95 E HA 0.146 4.496 4.350 -0.001 0.000 0.270 95 E C -0.810 175.692 176.600 -0.162 0.000 0.882 95 E CA -0.954 55.388 56.400 -0.098 0.000 0.758 95 E CB 0.887 30.602 29.700 0.024 0.000 1.195 95 E HN 0.292 nan 8.360 nan 0.000 0.419 96 W N 3.473 124.729 121.300 -0.074 0.000 2.356 96 W HA 0.242 4.901 4.660 -0.000 0.000 0.311 96 W C 0.546 177.051 176.519 -0.023 0.000 1.328 96 W CA -0.196 57.106 57.345 -0.072 0.000 1.251 96 W CB 0.637 30.044 29.460 -0.090 0.000 1.280 96 W HN 0.189 nan 8.180 nan 0.000 0.524 97 R N 2.110 122.760 120.500 0.250 0.000 2.854 97 R HA 0.747 5.087 4.340 -0.001 0.000 0.271 97 R C -0.763 175.621 176.300 0.141 0.000 0.994 97 R CA -1.246 54.968 56.100 0.189 0.000 0.945 97 R CB 1.955 32.407 30.300 0.254 0.000 1.194 97 R HN 0.310 nan 8.270 nan 0.000 0.476 98 V N -0.722 119.227 119.914 0.059 0.000 2.962 98 V HA 0.745 4.865 4.120 -0.001 0.000 0.313 98 V C -1.425 174.675 176.094 0.010 0.000 1.099 98 V CA -1.036 61.269 62.300 0.010 0.000 0.971 98 V CB 2.033 33.808 31.823 -0.080 0.000 1.028 98 V HN 0.553 nan 8.190 nan 0.000 0.430 99 L N 3.287 124.512 121.223 0.003 0.000 2.410 99 L HA 0.766 5.106 4.340 -0.001 0.000 0.270 99 L C -0.696 176.166 176.870 -0.014 0.000 0.983 99 L CA -0.399 54.442 54.840 0.002 0.000 0.822 99 L CB 2.123 44.195 42.059 0.021 0.000 1.285 99 L HN 0.668 nan 8.230 nan 0.000 0.409 100 V N 6.973 126.877 119.914 -0.016 0.000 2.353 100 V HA 0.407 4.527 4.120 -0.001 0.000 0.264 100 V C -1.919 174.173 176.094 -0.004 0.000 1.049 100 V CA -1.329 60.962 62.300 -0.014 0.000 0.896 100 V CB 0.719 32.533 31.823 -0.015 0.000 1.025 100 V HN 0.706 nan 8.190 nan 0.000 0.475 101 P HA 0.209 nan 4.420 nan 0.000 0.271 101 P C 0.518 177.822 177.300 0.007 0.000 1.216 101 P CA -0.105 62.996 63.100 0.002 0.000 0.776 101 P CB 1.260 32.960 31.700 0.000 0.000 0.881 102 E N 1.717 121.922 120.200 0.008 0.000 2.127 102 E HA 0.006 4.356 4.350 -0.001 0.000 0.191 102 E C 0.389 176.997 176.600 0.013 0.000 0.964 102 E CA 1.067 57.473 56.400 0.011 0.000 0.832 102 E CB 0.287 29.992 29.700 0.009 0.000 0.790 102 E HN 0.594 nan 8.360 nan 0.000 0.465 103 K N -0.818 119.589 120.400 0.012 0.000 2.509 103 K HA 0.667 4.986 4.320 -0.001 0.000 0.266 103 K C -0.932 175.676 176.600 0.012 0.000 0.987 103 K CA -0.859 55.436 56.287 0.014 0.000 0.868 103 K CB 1.881 34.389 32.500 0.013 0.000 1.421 103 K HN -0.126 nan 8.250 nan 0.000 0.444 104 A N 2.008 124.838 122.820 0.016 0.000 2.489 104 A HA 0.199 4.519 4.320 -0.001 0.000 0.289 104 A C -0.360 177.232 177.584 0.014 0.000 1.216 104 A CA 0.322 52.368 52.037 0.016 0.000 0.883 104 A CB -0.831 18.184 19.000 0.025 0.000 1.110 104 A HN 0.795 nan 8.150 nan 0.000 0.523 105 E N 1.361 121.566 120.200 0.007 0.000 2.447 105 E HA 0.373 4.723 4.350 -0.001 0.000 0.279 105 E C -1.794 174.806 176.600 0.000 0.000 1.053 105 E CA -1.121 55.284 56.400 0.009 0.000 0.840 105 E CB 0.444 30.150 29.700 0.010 0.000 1.409 105 E HN 0.232 nan 8.360 nan 0.000 0.461 106 D N 0.750 121.154 120.400 0.006 0.000 2.417 106 D HA 0.308 4.948 4.640 -0.001 0.000 0.250 106 D C -0.548 175.752 176.300 0.000 0.000 1.166 106 D CA 0.480 54.480 54.000 0.001 0.000 0.881 106 D CB 0.427 41.233 40.800 0.011 0.000 1.164 106 D HN 0.299 nan 8.370 nan 0.000 0.467 107 I N 2.746 123.312 120.570 -0.005 0.000 2.498 107 I HA 0.333 4.503 4.170 -0.001 0.000 0.290 107 I C -0.175 175.947 176.117 0.008 0.000 1.032 107 I CA -0.812 60.489 61.300 0.002 0.000 1.073 107 I CB 1.867 39.867 38.000 -0.000 0.000 1.251 107 I HN 0.091 nan 8.210 nan 0.000 0.426 108 I N 6.469 127.050 120.570 0.018 0.000 2.306 108 I HA 0.238 4.407 4.170 -0.001 0.000 0.288 108 I C -0.286 175.860 176.117 0.048 0.000 1.036 108 I CA -0.705 60.613 61.300 0.030 0.000 1.221 108 I CB 1.198 39.214 38.000 0.028 0.000 1.385 108 I HN 0.208 nan 8.210 nan 0.000 0.472 109 V N 5.787 125.745 119.914 0.074 0.000 2.461 109 V HA 0.334 4.454 4.120 -0.001 0.000 0.275 109 V C 0.664 176.897 176.094 0.231 0.000 1.047 109 V CA -0.213 62.166 62.300 0.132 0.000 0.955 109 V CB 0.918 32.820 31.823 0.132 0.000 0.988 109 V HN 0.870 nan 8.190 nan 0.000 0.471 110 T N 1.395 116.029 114.554 0.132 0.000 2.910 110 T HA 0.598 4.947 4.350 -0.001 0.000 0.287 110 T C 0.962 175.486 174.700 -0.293 0.000 1.050 110 T CA -0.753 61.326 62.100 -0.034 0.000 1.011 110 T CB 1.420 70.246 68.868 -0.069 0.000 1.195 110 T HN 0.191 nan 8.240 nan 0.000 0.540 111 I N 0.549 120.710 120.570 -0.680 0.000 2.361 111 I HA -0.121 4.049 4.170 -0.001 0.000 0.251 111 I C 1.703 177.669 176.117 -0.252 0.000 1.133 111 I CA 1.271 62.205 61.300 -0.610 0.000 1.413 111 I CB -0.273 37.369 38.000 -0.596 0.000 1.073 111 I HN 0.635 nan 8.210 nan 0.000 0.424 112 D N 0.715 121.007 120.400 -0.179 0.000 2.194 112 D HA -0.104 4.535 4.640 -0.001 0.000 0.204 112 D C 1.429 177.692 176.300 -0.061 0.000 0.964 112 D CA 0.930 54.871 54.000 -0.099 0.000 0.846 112 D CB -0.368 40.386 40.800 -0.078 0.000 0.962 112 D HN 0.473 nan 8.370 nan 0.000 0.490 113 N N -0.083 118.589 118.700 -0.046 0.000 2.214 113 N HA -0.045 4.695 4.740 -0.001 0.000 0.214 113 N C -0.320 175.191 175.510 0.001 0.000 1.132 113 N CA -0.209 52.831 53.050 -0.016 0.000 0.856 113 N CB 0.189 38.674 38.487 -0.004 0.000 1.020 113 N HN -0.068 nan 8.380 nan 0.000 0.509 114 S N 0.162 115.862 115.700 0.000 0.000 2.689 114 S HA 0.771 5.241 4.470 -0.001 0.000 0.306 114 S C 0.075 174.679 174.600 0.006 0.000 1.104 114 S CA -1.023 57.196 58.200 0.030 0.000 0.973 114 S CB 1.421 64.691 63.200 0.116 0.000 1.121 114 S HN 0.302 nan 8.310 nan 0.000 0.523 115 I N -2.564 118.010 120.570 0.008 0.000 2.693 115 I HA 0.661 4.831 4.170 -0.001 0.000 0.303 115 I C -3.137 172.980 176.117 0.001 0.000 1.025 115 I CA -3.234 58.062 61.300 -0.007 0.000 1.086 115 I CB 1.717 39.703 38.000 -0.024 0.000 1.268 115 I HN 0.284 nan 8.210 nan 0.000 0.440 116 P HA 0.068 nan 4.420 nan 0.000 0.264 116 P C 0.754 178.029 177.300 -0.042 0.000 1.183 116 P CA 0.278 63.388 63.100 0.015 0.000 0.763 116 P CB 0.704 32.417 31.700 0.022 0.000 0.807 117 I N 2.426 122.966 120.570 -0.050 0.000 2.454 117 I HA -0.285 3.885 4.170 -0.001 0.000 0.254 117 I C 1.469 177.347 176.117 -0.398 0.000 1.156 117 I CA 1.627 62.765 61.300 -0.270 0.000 1.433 117 I CB 0.110 37.965 38.000 -0.242 0.000 1.082 117 I HN 0.317 nan 8.210 nan 0.000 0.432 118 E N 0.899 121.059 120.200 -0.067 0.000 2.110 118 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 118 E C 1.701 178.323 176.600 0.037 0.000 0.988 118 E CA 1.494 57.956 56.400 0.104 0.000 0.804 118 E CB -0.232 29.546 29.700 0.130 0.000 0.745 118 E HN 0.506 nan 8.360 nan 0.000 0.458 119 D N -0.187 120.197 120.400 -0.026 0.000 2.144 119 D HA -0.130 4.510 4.640 -0.001 0.000 0.199 119 D C 1.869 178.135 176.300 -0.057 0.000 0.984 119 D CA 0.482 54.471 54.000 -0.019 0.000 0.834 119 D CB -0.273 40.514 40.800 -0.022 0.000 0.955 119 D HN 0.092 nan 8.370 nan 0.000 0.465 120 L N -0.037 121.077 121.223 -0.181 0.000 2.012 120 L HA -0.178 4.162 4.340 -0.001 0.000 0.210 120 L C 1.918 178.712 176.870 -0.127 0.000 1.073 120 L CA 1.589 56.293 54.840 -0.227 0.000 0.748 120 L CB -0.580 41.228 42.059 -0.417 0.000 0.891 120 L HN -0.109 nan 8.230 nan 0.000 0.431 121 F N 0.141 120.107 119.950 0.026 0.000 2.216 121 F HA -0.150 4.378 4.527 0.001 0.000 0.300 121 F C 2.418 178.258 175.800 0.066 0.000 1.085 121 F CA 1.170 59.212 58.000 0.071 0.000 1.326 121 F CB -0.949 38.095 39.000 0.073 0.000 1.027 121 F HN 0.078 nan 8.300 nan 0.000 0.497 122 K N 0.281 120.804 120.400 0.204 0.000 2.057 122 K HA -0.139 4.181 4.320 -0.001 0.000 0.207 122 K C 2.155 178.811 176.600 0.094 0.000 1.049 122 K CA 1.493 57.855 56.287 0.125 0.000 0.931 122 K CB -0.499 32.051 32.500 0.084 0.000 0.714 122 K HN 0.257 nan 8.250 nan 0.000 0.440 123 I N 1.297 121.910 120.570 0.072 0.000 2.179 123 I HA -0.305 3.864 4.170 -0.001 0.000 0.242 123 I C 2.224 178.386 176.117 0.076 0.000 1.088 123 I CA 1.228 62.560 61.300 0.054 0.000 1.357 123 I CB -0.223 37.792 38.000 0.026 0.000 1.051 123 I HN 0.125 nan 8.210 nan 0.000 0.409 124 L N 0.060 121.353 121.223 0.117 0.000 2.056 124 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 124 L C 2.610 179.553 176.870 0.120 0.000 1.078 124 L CA 1.389 56.318 54.840 0.147 0.000 0.749 124 L CB -0.687 41.529 42.059 0.262 0.000 0.901 124 L HN 0.315 nan 8.230 nan 0.000 0.433 125 E N 0.754 121.029 120.200 0.124 0.000 2.110 125 E HA -0.289 4.060 4.350 -0.001 0.000 0.193 125 E C 2.129 178.760 176.600 0.051 0.000 0.988 125 E CA 1.366 57.811 56.400 0.076 0.000 0.804 125 E CB 0.188 29.934 29.700 0.077 0.000 0.745 125 E HN 0.186 nan 8.360 nan 0.000 0.458 126 K N 0.744 121.177 120.400 0.055 0.000 2.097 126 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 126 K C 2.130 178.751 176.600 0.034 0.000 1.050 126 K CA 1.191 57.502 56.287 0.039 0.000 0.938 126 K CB 0.019 32.542 32.500 0.038 0.000 0.718 126 K HN 0.016 nan 8.250 nan 0.000 0.442 127 R N -0.091 120.433 120.500 0.041 0.000 2.081 127 R HA -0.044 4.296 4.340 -0.001 0.000 0.235 127 R C 2.282 178.599 176.300 0.029 0.000 1.131 127 R CA 1.734 57.856 56.100 0.035 0.000 0.960 127 R CB -0.412 29.915 30.300 0.044 0.000 0.856 127 R HN 0.221 nan 8.270 nan 0.000 0.436 128 I N 1.188 121.775 120.570 0.029 0.000 2.226 128 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 128 I C 2.463 178.586 176.117 0.009 0.000 1.100 128 I CA 1.572 62.881 61.300 0.015 0.000 1.374 128 I CB -0.357 37.647 38.000 0.006 0.000 1.057 128 I HN 0.298 nan 8.210 nan 0.000 0.413 129 E N 1.084 121.291 120.200 0.012 0.000 2.274 129 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 129 E C 1.489 178.095 176.600 0.009 0.000 0.996 129 E CA 0.867 57.272 56.400 0.008 0.000 0.840 129 E CB -0.265 29.440 29.700 0.009 0.000 0.772 129 E HN 0.532 nan 8.360 nan 0.000 0.491 130 E N 1.017 121.224 120.200 0.013 0.000 2.489 130 E HA 0.057 4.407 4.350 -0.001 0.000 0.193 130 E C -0.246 176.361 176.600 0.011 0.000 1.057 130 E CA -0.170 56.237 56.400 0.012 0.000 0.866 130 E CB 0.219 29.927 29.700 0.015 0.000 0.916 130 E HN 0.165 nan 8.360 nan 0.000 0.500 131 K N 1.270 121.676 120.400 0.010 0.000 2.484 131 K HA 0.072 4.392 4.320 -0.001 0.000 0.280 131 K C -0.140 176.464 176.600 0.007 0.000 1.013 131 K CA 0.272 56.564 56.287 0.009 0.000 1.029 131 K CB 0.591 33.095 32.500 0.007 0.000 0.902 131 K HN 0.015 nan 8.250 nan 0.000 0.481 132 I N 5.395 125.969 120.570 0.007 0.000 2.325 132 I HA 0.125 4.295 4.170 -0.001 0.000 0.291 132 I C -0.047 176.072 176.117 0.005 0.000 1.019 132 I CA -0.385 60.918 61.300 0.005 0.000 1.302 132 I CB 0.516 38.519 38.000 0.006 0.000 1.401 132 I HN 0.300 nan 8.210 nan 0.000 0.485 133 L N 5.752 126.977 121.223 0.003 0.000 2.343 133 L HA 0.405 4.744 4.340 -0.001 0.000 0.275 133 L C 0.252 177.123 176.870 0.002 0.000 1.056 133 L CA -0.510 54.332 54.840 0.002 0.000 0.804 133 L CB 1.322 43.381 42.059 0.000 0.000 1.203 133 L HN 0.483 nan 8.230 nan 0.000 0.440 134 T N 2.988 117.543 114.554 0.002 0.000 2.747 134 T HA 0.328 4.678 4.350 -0.001 0.000 0.301 134 T C -1.483 173.217 174.700 0.001 0.000 0.952 134 T CA -0.936 61.165 62.100 0.002 0.000 0.983 134 T CB 0.440 69.310 68.868 0.002 0.000 0.930 134 T HN 0.469 nan 8.240 nan 0.000 0.494 135 P HA 0.000 nan 4.420 nan 0.000 0.216 135 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 135 P CB 0.000 31.700 31.700 -0.000 0.000 0.726