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 1n7k_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSARDILQQG LDRLGSPEDL ASRIDSTLLS PRATEEDVRN LVREASDYGF DATA SEQUENCE RCAVLTPVYT VKISGLAEKL GVKLCSVIGF PLGQAPLEVK LVEAQTVLEA DATA SEQUENCE GATELDVVPH LSLGPEAVYR EVSGIVKLAK SYGAVVKVIL EAPLWDDKTL DATA SEQUENCE SLLVDSSRRA GADIVKTSTG VYTKGGDPVT VFRLASLAKP LGMGVKASGG DATA SEQUENCE IRSGIDAVLA VGAGADIIGT SSAVKVLESF KSLV 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 0.000 177.171 177.300 -0.215 0.000 1.155 2 P CA 0.000 62.935 63.100 -0.274 0.000 0.800 2 P CB 0.000 31.471 31.700 -0.382 0.000 0.726 3 S N -0.386 115.236 115.700 -0.129 0.000 2.713 3 S HA 0.700 5.170 4.470 -0.000 0.000 0.277 3 S C 1.193 175.740 174.600 -0.088 0.000 1.168 3 S CA -0.053 58.092 58.200 -0.093 0.000 0.994 3 S CB 1.171 64.337 63.200 -0.058 0.000 1.054 3 S HN 0.648 nan 8.310 nan 0.000 0.555 4 A N 0.941 123.723 122.820 -0.062 0.000 1.877 4 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 4 A C 2.347 179.909 177.584 -0.036 0.000 1.186 4 A CA 1.221 53.229 52.037 -0.048 0.000 0.620 4 A CB -0.856 18.124 19.000 -0.033 0.000 0.822 4 A HN 0.868 nan 8.150 nan 0.000 0.443 5 R N -0.248 120.233 120.500 -0.031 0.000 2.105 5 R HA -0.143 4.197 4.340 -0.000 0.000 0.239 5 R C 1.656 177.944 176.300 -0.020 0.000 1.135 5 R CA 1.506 57.594 56.100 -0.021 0.000 0.967 5 R CB -0.453 29.836 30.300 -0.017 0.000 0.861 5 R HN 0.512 nan 8.270 nan 0.000 0.442 6 D N 0.867 121.247 120.400 -0.033 0.000 2.104 6 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 6 D C 1.951 178.238 176.300 -0.023 0.000 0.994 6 D CA 1.600 55.581 54.000 -0.031 0.000 0.830 6 D CB -0.286 40.481 40.800 -0.054 0.000 0.959 6 D HN 0.372 nan 8.370 nan 0.000 0.452 7 I N -1.339 119.209 120.570 -0.036 0.000 2.286 7 I HA -0.179 3.991 4.170 -0.000 0.000 0.248 7 I C 2.321 178.442 176.117 0.007 0.000 1.115 7 I CA 0.942 62.234 61.300 -0.015 0.000 1.392 7 I CB -0.582 37.403 38.000 -0.026 0.000 1.065 7 I HN -0.065 nan 8.210 nan 0.000 0.418 8 L N 0.511 121.736 121.223 0.002 0.000 2.027 8 L HA -0.175 4.165 4.340 -0.000 0.000 0.206 8 L C 2.818 179.700 176.870 0.020 0.000 1.074 8 L CA 1.647 56.495 54.840 0.013 0.000 0.745 8 L CB -0.875 41.188 42.059 0.006 0.000 0.898 8 L HN 0.332 nan 8.230 nan 0.000 0.433 9 Q N 0.573 120.381 119.800 0.013 0.000 2.084 9 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 9 Q C 2.189 178.204 176.000 0.025 0.000 0.978 9 Q CA 1.747 57.560 55.803 0.017 0.000 0.844 9 Q CB -0.142 28.602 28.738 0.010 0.000 0.898 9 Q HN 0.417 nan 8.270 nan 0.000 0.426 10 Q N -1.200 118.614 119.800 0.025 0.000 2.084 10 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 10 Q C 1.937 177.962 176.000 0.041 0.000 0.978 10 Q CA 1.303 57.125 55.803 0.033 0.000 0.844 10 Q CB -0.434 28.325 28.738 0.035 0.000 0.898 10 Q HN 0.582 nan 8.270 nan 0.000 0.426 11 G N 0.644 109.471 108.800 0.045 0.000 2.418 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 11 G C 1.356 176.300 174.900 0.073 0.000 1.158 11 G CA 0.522 45.657 45.100 0.058 0.000 0.771 11 G HN 0.190 nan 8.290 nan 0.000 0.545 12 L N 0.523 121.786 121.223 0.067 0.000 2.093 12 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 12 L C 2.417 179.326 176.870 0.064 0.000 1.085 12 L CA 1.039 55.923 54.840 0.073 0.000 0.755 12 L CB -0.355 41.734 42.059 0.050 0.000 0.904 12 L HN 0.103 nan 8.230 nan 0.000 0.435 13 D N 0.152 120.581 120.400 0.048 0.000 2.178 13 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 13 D C 2.294 178.619 176.300 0.043 0.000 0.980 13 D CA 1.171 55.196 54.000 0.041 0.000 0.842 13 D CB -0.013 40.807 40.800 0.033 0.000 0.948 13 D HN 0.331 nan 8.370 nan 0.000 0.472 14 R N -0.640 119.887 120.500 0.045 0.000 2.189 14 R HA 0.142 4.481 4.340 -0.000 0.000 0.203 14 R C 0.081 176.402 176.300 0.035 0.000 1.012 14 R CA 0.152 56.274 56.100 0.036 0.000 1.015 14 R CB 0.416 30.735 30.300 0.031 0.000 0.938 14 R HN -0.011 nan 8.270 nan 0.000 0.472 15 L N 0.582 121.840 121.223 0.059 0.000 2.426 15 L HA 0.337 4.677 4.340 -0.000 0.000 0.255 15 L C 1.036 178.001 176.870 0.158 0.000 1.080 15 L CA 0.040 54.918 54.840 0.063 0.000 0.960 15 L CB 1.211 43.294 42.059 0.039 0.000 1.326 15 L HN 0.080 nan 8.230 nan 0.000 0.441 16 G N 0.297 109.165 108.800 0.113 0.000 2.494 16 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 16 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 16 G C 0.600 175.606 174.900 0.176 0.000 1.140 16 G CA 0.818 45.995 45.100 0.129 0.000 0.801 16 G HN 0.530 nan 8.290 nan 0.000 0.536 17 S N -1.370 114.425 115.700 0.158 0.000 2.661 17 S HA 0.598 5.068 4.470 -0.000 0.000 0.285 17 S C -2.450 172.237 174.600 0.145 0.000 1.138 17 S CA -1.192 57.118 58.200 0.184 0.000 0.855 17 S CB 2.209 65.467 63.200 0.098 0.000 1.136 17 S HN -0.153 nan 8.310 nan 0.000 0.484 18 P HA -0.018 nan 4.420 nan 0.000 0.217 18 P C 0.853 178.130 177.300 -0.038 0.000 1.150 18 P CA 1.202 64.352 63.100 0.083 0.000 0.832 18 P CB 0.035 31.854 31.700 0.198 0.000 0.787 19 E N -0.509 119.697 120.200 0.010 0.000 2.110 19 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 19 E C 1.727 178.313 176.600 -0.025 0.000 0.988 19 E CA 1.139 57.538 56.400 -0.002 0.000 0.804 19 E CB -1.043 28.664 29.700 0.011 0.000 0.745 19 E HN 0.283 nan 8.360 nan 0.000 0.458 20 D N 0.021 120.398 120.400 -0.039 0.000 2.104 20 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 20 D C 1.983 178.225 176.300 -0.097 0.000 0.994 20 D CA 0.775 54.745 54.000 -0.050 0.000 0.830 20 D CB -0.320 40.456 40.800 -0.040 0.000 0.959 20 D HN 0.108 nan 8.370 nan 0.000 0.452 21 L N 1.145 122.237 121.223 -0.218 0.000 1.994 21 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 21 L C 2.210 179.027 176.870 -0.089 0.000 1.071 21 L CA 2.122 56.800 54.840 -0.271 0.000 0.745 21 L CB -0.990 40.689 42.059 -0.633 0.000 0.892 21 L HN -0.013 nan 8.230 nan 0.000 0.431 22 A N -1.184 121.628 122.820 -0.013 0.000 1.917 22 A HA -0.257 4.063 4.320 -0.000 0.000 0.219 22 A C 2.377 180.068 177.584 0.178 0.000 1.182 22 A CA 2.273 54.421 52.037 0.185 0.000 0.633 22 A CB -1.178 17.879 19.000 0.095 0.000 0.819 22 A HN 0.574 nan 8.150 nan 0.000 0.448 23 S N -0.917 114.823 115.700 0.066 0.000 2.469 23 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 23 S C 1.785 176.412 174.600 0.046 0.000 0.998 23 S CA 1.265 59.496 58.200 0.053 0.000 0.957 23 S CB -0.205 63.007 63.200 0.020 0.000 0.764 23 S HN 0.633 nan 8.310 nan 0.000 0.514 24 R N -0.258 120.257 120.500 0.026 0.000 2.312 24 R HA 0.247 4.587 4.340 -0.000 0.000 0.205 24 R C -0.639 175.659 176.300 -0.004 0.000 0.904 24 R CA 0.004 56.107 56.100 0.004 0.000 1.052 24 R CB 0.193 30.481 30.300 -0.020 0.000 1.014 24 R HN 0.222 nan 8.270 nan 0.000 0.503 25 I N 1.739 122.316 120.570 0.011 0.000 2.352 25 I HA 0.034 4.204 4.170 -0.000 0.000 0.290 25 I C -0.390 175.681 176.117 -0.076 0.000 1.036 25 I CA -0.557 60.699 61.300 -0.073 0.000 1.336 25 I CB 1.052 38.929 38.000 -0.206 0.000 1.407 25 I HN -0.167 nan 8.210 nan 0.000 0.497 26 D N 4.722 125.064 120.400 -0.097 0.000 2.441 26 D HA 0.079 4.719 4.640 -0.000 0.000 0.221 26 D C 0.177 176.388 176.300 -0.148 0.000 1.156 26 D CA 0.105 54.059 54.000 -0.077 0.000 0.896 26 D CB 0.602 41.366 40.800 -0.059 0.000 1.028 26 D HN 0.315 nan 8.370 nan 0.000 0.509 27 S N 1.963 117.553 115.700 -0.184 0.000 2.509 27 S HA 0.171 4.641 4.470 -0.000 0.000 0.287 27 S C 0.042 174.568 174.600 -0.124 0.000 1.248 27 S CA -0.106 57.946 58.200 -0.247 0.000 1.089 27 S CB -0.013 63.066 63.200 -0.202 0.000 0.900 27 S HN 0.282 nan 8.310 nan 0.000 0.496 28 T N 5.727 120.204 114.554 -0.129 0.000 2.888 28 T HA 0.643 4.993 4.350 -0.000 0.000 0.284 28 T C -1.060 173.596 174.700 -0.074 0.000 1.017 28 T CA -0.613 61.429 62.100 -0.096 0.000 1.022 28 T CB 1.410 70.217 68.868 -0.103 0.000 1.013 28 T HN 0.504 nan 8.240 nan 0.000 0.465 29 L N 3.228 124.413 121.223 -0.062 0.000 2.555 29 L HA 0.506 4.846 4.340 -0.000 0.000 0.264 29 L C -1.460 175.400 176.870 -0.017 0.000 0.972 29 L CA -0.212 54.604 54.840 -0.040 0.000 0.876 29 L CB 0.805 42.833 42.059 -0.052 0.000 1.216 29 L HN 0.671 nan 8.230 nan 0.000 0.415 30 L N 3.632 124.856 121.223 0.002 0.000 2.861 30 L HA 0.412 4.752 4.340 -0.000 0.000 0.290 30 L C 0.052 176.977 176.870 0.092 0.000 1.346 30 L CA -0.025 54.840 54.840 0.041 0.000 0.779 30 L CB 1.137 43.187 42.059 -0.016 0.000 1.143 30 L HN 0.604 nan 8.230 nan 0.000 0.548 31 S N -0.033 115.715 115.700 0.079 0.000 2.549 31 S HA 0.558 5.028 4.470 -0.000 0.000 0.297 31 S C -1.776 172.878 174.600 0.089 0.000 1.115 31 S CA -1.162 57.080 58.200 0.070 0.000 1.059 31 S CB 1.624 64.848 63.200 0.039 0.000 1.046 31 S HN 0.069 nan 8.310 nan 0.000 0.506 32 P HA 0.126 nan 4.420 nan 0.000 0.226 32 P C 0.771 178.111 177.300 0.067 0.000 1.153 32 P CA 0.687 63.824 63.100 0.062 0.000 0.777 32 P CB 0.143 31.864 31.700 0.035 0.000 0.794 33 R N -0.839 119.696 120.500 0.058 0.000 2.290 33 R HA 0.299 4.639 4.340 -0.000 0.000 0.197 33 R C 0.776 177.111 176.300 0.058 0.000 0.913 33 R CA -0.133 55.996 56.100 0.050 0.000 1.040 33 R CB -0.035 30.282 30.300 0.027 0.000 0.992 33 R HN 0.063 nan 8.270 nan 0.000 0.500 34 A N 2.027 124.892 122.820 0.074 0.000 2.548 34 A HA 0.090 4.410 4.320 -0.000 0.000 0.247 34 A C 0.593 178.204 177.584 0.045 0.000 1.067 34 A CA 0.333 52.386 52.037 0.028 0.000 0.757 34 A CB -0.005 19.008 19.000 0.020 0.000 0.996 34 A HN 0.311 nan 8.150 nan 0.000 0.504 35 T N -0.339 114.170 114.554 -0.075 0.000 2.937 35 T HA 0.455 4.805 4.350 -0.000 0.000 0.283 35 T C 0.845 175.381 174.700 -0.273 0.000 1.012 35 T CA -0.517 61.558 62.100 -0.041 0.000 0.997 35 T CB 1.106 69.968 68.868 -0.010 0.000 1.136 35 T HN 0.523 nan 8.240 nan 0.000 0.551 36 E N 0.165 120.299 120.200 -0.110 0.000 2.118 36 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 36 E C 1.882 178.393 176.600 -0.149 0.000 0.992 36 E CA 1.366 57.680 56.400 -0.143 0.000 0.804 36 E CB -0.214 29.513 29.700 0.045 0.000 0.741 36 E HN 0.831 nan 8.360 nan 0.000 0.458 37 E N 1.185 121.331 120.200 -0.089 0.000 2.077 37 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 37 E C 1.541 178.087 176.600 -0.091 0.000 0.989 37 E CA 1.593 57.953 56.400 -0.067 0.000 0.800 37 E CB -0.127 29.550 29.700 -0.037 0.000 0.746 37 E HN 0.168 nan 8.360 nan 0.000 0.452 38 D N -0.426 119.901 120.400 -0.123 0.000 2.117 38 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 38 D C 2.042 178.252 176.300 -0.149 0.000 0.987 38 D CA 1.328 55.257 54.000 -0.118 0.000 0.829 38 D CB -0.220 40.505 40.800 -0.126 0.000 0.961 38 D HN 0.146 nan 8.370 nan 0.000 0.460 39 V N 1.293 121.051 119.914 -0.260 0.000 2.343 39 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 39 V C 2.540 178.562 176.094 -0.120 0.000 1.051 39 V CA 1.481 63.632 62.300 -0.248 0.000 1.036 39 V CB -0.402 31.162 31.823 -0.431 0.000 0.654 39 V HN 0.127 nan 8.190 nan 0.000 0.451 40 R N 0.239 120.680 120.500 -0.099 0.000 2.091 40 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 40 R C 2.180 178.461 176.300 -0.031 0.000 1.136 40 R CA 2.042 58.112 56.100 -0.049 0.000 0.959 40 R CB -0.540 29.737 30.300 -0.039 0.000 0.856 40 R HN 0.659 nan 8.270 nan 0.000 0.437 41 N N 0.527 119.208 118.700 -0.031 0.000 2.166 41 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 41 N C 1.790 177.312 175.510 0.020 0.000 1.019 41 N CA 0.631 53.679 53.050 -0.004 0.000 0.856 41 N CB -0.084 38.401 38.487 -0.003 0.000 0.993 41 N HN 0.054 nan 8.380 nan 0.000 0.426 42 L N 0.962 122.187 121.223 0.003 0.000 1.989 42 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 42 L C 1.991 178.898 176.870 0.061 0.000 1.071 42 L CA 1.419 56.279 54.840 0.033 0.000 0.749 42 L CB -0.415 41.637 42.059 -0.011 0.000 0.890 42 L HN -0.037 nan 8.230 nan 0.000 0.431 43 V N -0.064 119.865 119.914 0.025 0.000 2.307 43 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 43 V C 2.720 178.827 176.094 0.021 0.000 1.045 43 V CA 2.044 64.361 62.300 0.027 0.000 1.024 43 V CB -0.697 31.130 31.823 0.006 0.000 0.651 43 V HN 0.450 nan 8.190 nan 0.000 0.449 44 R N -0.020 120.482 120.500 0.004 0.000 2.083 44 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 44 R C 2.260 178.536 176.300 -0.040 0.000 1.137 44 R CA 1.798 57.884 56.100 -0.023 0.000 0.951 44 R CB -0.378 29.907 30.300 -0.026 0.000 0.851 44 R HN 0.624 nan 8.270 nan 0.000 0.434 45 E N 0.400 120.614 120.200 0.023 0.000 2.150 45 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 45 E C 2.008 178.650 176.600 0.070 0.000 0.985 45 E CA 0.876 57.314 56.400 0.062 0.000 0.814 45 E CB -0.044 29.818 29.700 0.270 0.000 0.752 45 E HN 0.349 nan 8.360 nan 0.000 0.466 46 A N 1.112 124.023 122.820 0.151 0.000 1.902 46 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 46 A C 2.293 179.848 177.584 -0.048 0.000 1.181 46 A CA 1.792 53.948 52.037 0.198 0.000 0.623 46 A CB -0.491 18.637 19.000 0.212 0.000 0.818 46 A HN 0.213 nan 8.150 nan 0.000 0.443 47 S N -0.416 115.240 115.700 -0.072 0.000 2.357 47 S HA -0.157 4.313 4.470 -0.000 0.000 0.221 47 S C 1.679 176.142 174.600 -0.227 0.000 1.031 47 S CA 1.478 59.608 58.200 -0.117 0.000 0.982 47 S CB -0.506 62.642 63.200 -0.088 0.000 0.853 47 S HN 0.546 nan 8.310 nan 0.000 0.458 48 D N 0.024 120.225 120.400 -0.332 0.000 2.158 48 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 48 D C 0.920 176.755 176.300 -0.775 0.000 0.995 48 D CA 1.347 54.997 54.000 -0.583 0.000 0.846 48 D CB -0.237 40.076 40.800 -0.812 0.000 0.941 48 D HN 0.575 nan 8.370 nan 0.000 0.456 49 Y N -0.980 119.074 120.300 -0.409 0.000 2.467 49 Y HA 0.366 4.916 4.550 -0.000 0.000 0.250 49 Y C 1.565 177.098 175.900 -0.612 0.000 1.155 49 Y CA -0.033 57.709 58.100 -0.597 0.000 1.249 49 Y CB 0.496 38.369 38.460 -0.979 0.000 1.146 49 Y HN -0.038 nan 8.280 nan 0.000 0.524 50 G N 0.503 109.095 108.800 -0.347 0.000 2.246 50 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.273 50 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.273 50 G C -0.245 174.604 174.900 -0.086 0.000 1.055 50 G CA -0.327 44.667 45.100 -0.177 0.000 0.851 50 G HN 0.099 nan 8.290 nan 0.000 0.500 51 F N -0.748 119.231 119.950 0.048 0.000 2.444 51 F HA 0.442 4.969 4.527 -0.000 0.000 0.331 51 F C 1.939 177.743 175.800 0.007 0.000 1.167 51 F CA -0.657 57.359 58.000 0.026 0.000 1.262 51 F CB 0.487 39.508 39.000 0.034 0.000 1.196 51 F HN 0.145 nan 8.300 nan 0.000 0.583 52 R N 0.499 121.126 120.500 0.212 0.000 2.103 52 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 52 R C -0.061 176.288 176.300 0.082 0.000 1.142 52 R CA 1.975 58.136 56.100 0.101 0.000 0.960 52 R CB -0.075 30.261 30.300 0.060 0.000 0.858 52 R HN 0.841 nan 8.270 nan 0.000 0.439 53 C N -4.618 114.737 119.300 0.092 0.000 3.211 53 C HA 0.737 5.197 4.460 -0.000 0.000 0.350 53 C C -1.318 173.705 174.990 0.055 0.000 1.413 53 C CA -0.923 58.132 59.018 0.062 0.000 1.203 53 C CB 0.967 28.723 27.740 0.027 0.000 1.506 53 C HN 0.333 nan 8.230 nan 0.000 0.448 54 A N 0.667 123.507 122.820 0.034 0.000 2.304 54 A HA 0.779 5.099 4.320 -0.000 0.000 0.323 54 A C -0.718 176.857 177.584 -0.015 0.000 1.195 54 A CA -0.448 51.599 52.037 0.016 0.000 0.826 54 A CB 0.879 19.895 19.000 0.025 0.000 1.184 54 A HN 1.641 nan 8.150 nan 0.000 0.496 55 V N 4.159 124.048 119.914 -0.042 0.000 2.370 55 V HA 0.546 4.666 4.120 -0.000 0.000 0.283 55 V C -0.095 175.956 176.094 -0.072 0.000 1.023 55 V CA -0.059 62.199 62.300 -0.071 0.000 0.857 55 V CB 0.666 32.426 31.823 -0.106 0.000 0.985 55 V HN 0.818 nan 8.190 nan 0.000 0.443 56 L N 2.980 124.167 121.223 -0.059 0.000 2.322 56 L HA 0.670 5.010 4.340 -0.000 0.000 0.252 56 L C 0.471 177.322 176.870 -0.031 0.000 1.055 56 L CA -0.822 54.008 54.840 -0.016 0.000 0.849 56 L CB 2.744 44.834 42.059 0.051 0.000 1.446 56 L HN 0.684 nan 8.230 nan 0.000 0.416 57 T N -3.351 111.225 114.554 0.036 0.000 2.828 57 T HA 0.239 4.589 4.350 -0.000 0.000 0.290 57 T C -2.130 172.569 174.700 -0.003 0.000 1.019 57 T CA -1.450 60.653 62.100 0.005 0.000 1.031 57 T CB 1.132 70.019 68.868 0.031 0.000 1.001 57 T HN 0.298 nan 8.240 nan 0.000 0.531 58 P HA -0.119 nan 4.420 nan 0.000 0.215 58 P C 1.786 179.056 177.300 -0.050 0.000 1.157 58 P CA 0.630 63.710 63.100 -0.035 0.000 0.874 58 P CB -0.216 31.464 31.700 -0.032 0.000 0.790 59 V N -1.692 118.156 119.914 -0.110 0.000 2.287 59 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 59 V C 2.234 178.258 176.094 -0.116 0.000 1.053 59 V CA 1.900 64.099 62.300 -0.168 0.000 1.027 59 V CB -1.514 30.119 31.823 -0.317 0.000 0.646 59 V HN 0.032 nan 8.190 nan 0.000 0.447 60 Y N 0.785 121.078 120.300 -0.012 0.000 2.293 60 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 60 Y C 2.774 178.663 175.900 -0.017 0.000 1.137 60 Y CA 1.227 59.320 58.100 -0.013 0.000 1.202 60 Y CB -1.410 37.042 38.460 -0.014 0.000 0.990 60 Y HN 0.215 nan 8.280 nan 0.000 0.537 61 T N -0.487 114.138 114.554 0.118 0.000 2.684 61 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 61 T C 2.221 176.944 174.700 0.038 0.000 1.036 61 T CA 1.701 63.833 62.100 0.054 0.000 1.148 61 T CB -0.704 68.170 68.868 0.010 0.000 0.863 61 T HN 0.101 nan 8.240 nan 0.000 0.436 62 V N 1.383 121.312 119.914 0.025 0.000 2.261 62 V HA -0.165 3.955 4.120 -0.000 0.000 0.246 62 V C 2.437 178.551 176.094 0.034 0.000 1.047 62 V CA 1.628 63.937 62.300 0.014 0.000 1.015 62 V CB -0.455 31.366 31.823 -0.004 0.000 0.642 62 V HN 0.469 nan 8.190 nan 0.000 0.446 63 K N -0.681 119.755 120.400 0.061 0.000 2.147 63 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 63 K C 1.775 178.418 176.600 0.071 0.000 1.049 63 K CA 1.384 57.718 56.287 0.079 0.000 0.936 63 K CB -0.145 32.440 32.500 0.141 0.000 0.722 63 K HN 0.324 nan 8.250 nan 0.000 0.446 64 I N 0.716 121.329 120.570 0.072 0.000 3.883 64 I HA -0.093 4.077 4.170 -0.000 0.000 0.326 64 I C 1.761 177.894 176.117 0.027 0.000 1.283 64 I CA 0.288 61.613 61.300 0.043 0.000 1.161 64 I CB 0.081 38.101 38.000 0.034 0.000 1.012 64 I HN 0.043 nan 8.210 nan 0.000 0.421 65 S N -0.126 115.590 115.700 0.026 0.000 2.374 65 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 65 S C 2.250 176.859 174.600 0.014 0.000 1.037 65 S CA 1.272 59.482 58.200 0.017 0.000 1.024 65 S CB -1.599 61.609 63.200 0.013 0.000 0.861 65 S HN 0.444 nan 8.310 nan 0.000 0.456 66 G N 1.992 110.801 108.800 0.015 0.000 2.459 66 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.217 66 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.217 66 G C 1.393 176.298 174.900 0.008 0.000 1.183 66 G CA 1.087 46.194 45.100 0.012 0.000 0.776 66 G HN 0.493 nan 8.290 nan 0.000 0.552 67 L N 1.351 122.578 121.223 0.008 0.000 2.046 67 L HA 0.184 4.524 4.340 -0.000 0.000 0.208 67 L C 3.083 179.953 176.870 0.001 0.000 1.077 67 L CA 2.127 56.968 54.840 0.002 0.000 0.747 67 L CB -0.733 41.326 42.059 0.000 0.000 0.896 67 L HN 0.246 nan 8.230 nan 0.000 0.432 68 A N -0.817 122.006 122.820 0.005 0.000 1.908 68 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 68 A C 2.338 179.924 177.584 0.005 0.000 1.181 68 A CA 1.921 53.962 52.037 0.006 0.000 0.627 68 A CB -0.752 18.253 19.000 0.010 0.000 0.818 68 A HN 0.633 nan 8.150 nan 0.000 0.445 69 E N -0.200 120.004 120.200 0.006 0.000 2.051 69 E HA -0.245 4.104 4.350 -0.000 0.000 0.192 69 E C 2.107 178.708 176.600 0.002 0.000 0.991 69 E CA 1.495 57.899 56.400 0.006 0.000 0.799 69 E CB -0.167 29.539 29.700 0.009 0.000 0.748 69 E HN 0.625 nan 8.360 nan 0.000 0.449 70 K N 0.352 120.752 120.400 0.000 0.000 2.103 70 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 70 K C 1.939 178.534 176.600 -0.008 0.000 1.048 70 K CA 1.298 57.583 56.287 -0.004 0.000 0.930 70 K CB -0.039 32.459 32.500 -0.004 0.000 0.716 70 K HN 0.220 nan 8.250 nan 0.000 0.444 71 L N -0.277 120.940 121.223 -0.010 0.000 2.592 71 L HA 0.179 4.519 4.340 -0.000 0.000 0.227 71 L C 0.861 177.722 176.870 -0.015 0.000 1.127 71 L CA 0.333 55.163 54.840 -0.017 0.000 0.884 71 L CB 0.153 42.199 42.059 -0.021 0.000 1.065 71 L HN 0.523 nan 8.230 nan 0.000 0.457 72 G N 1.209 110.005 108.800 -0.007 0.000 2.225 72 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.264 72 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.264 72 G C -0.097 174.803 174.900 -0.001 0.000 1.060 72 G CA -0.009 45.088 45.100 -0.004 0.000 0.833 72 G HN 0.123 nan 8.290 nan 0.000 0.498 73 V N 0.672 120.588 119.914 0.004 0.000 2.350 73 V HA 0.384 4.504 4.120 -0.000 0.000 0.276 73 V C 0.875 176.979 176.094 0.016 0.000 1.028 73 V CA -0.642 61.666 62.300 0.013 0.000 0.860 73 V CB 1.548 33.381 31.823 0.016 0.000 0.990 73 V HN 0.530 nan 8.190 nan 0.000 0.453 74 K N 5.188 125.600 120.400 0.020 0.000 2.436 74 K HA 0.341 4.661 4.320 -0.000 0.000 0.275 74 K C -0.908 175.701 176.600 0.015 0.000 0.999 74 K CA -0.126 56.172 56.287 0.017 0.000 0.980 74 K CB 0.440 32.951 32.500 0.019 0.000 0.919 74 K HN 0.592 nan 8.250 nan 0.000 0.484 75 L N 4.731 125.958 121.223 0.007 0.000 2.322 75 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 75 L C -0.736 176.127 176.870 -0.012 0.000 1.014 75 L CA -1.105 53.735 54.840 -0.000 0.000 0.815 75 L CB 1.752 43.811 42.059 -0.001 0.000 1.247 75 L HN 0.767 nan 8.230 nan 0.000 0.421 76 C N 2.579 121.868 119.300 -0.020 0.000 2.369 76 C HA 0.703 5.163 4.460 -0.000 0.000 0.322 76 C C 0.108 175.068 174.990 -0.050 0.000 1.258 76 C CA -0.320 58.678 59.018 -0.034 0.000 1.487 76 C CB 1.344 29.062 27.740 -0.036 0.000 2.165 76 C HN 0.834 nan 8.230 nan 0.000 0.483 77 S N 3.998 119.665 115.700 -0.056 0.000 2.503 77 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 77 S C -0.248 174.301 174.600 -0.085 0.000 1.087 77 S CA -0.460 57.700 58.200 -0.067 0.000 1.042 77 S CB 1.397 64.567 63.200 -0.051 0.000 1.043 77 S HN 1.512 nan 8.310 nan 0.000 0.489 78 V N 3.301 123.136 119.914 -0.132 0.000 2.834 78 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 78 V C -0.256 175.833 176.094 -0.010 0.000 1.066 78 V CA -0.409 61.805 62.300 -0.144 0.000 1.052 78 V CB 0.479 32.026 31.823 -0.459 0.000 1.021 78 V HN 0.806 nan 8.190 nan 0.000 0.480 79 I N 2.727 123.336 120.570 0.065 0.000 2.498 79 I HA 0.628 4.798 4.170 -0.000 0.000 0.290 79 I C 1.062 177.257 176.117 0.131 0.000 1.032 79 I CA -0.257 61.088 61.300 0.076 0.000 1.073 79 I CB 1.703 39.726 38.000 0.037 0.000 1.251 79 I HN 1.053 nan 8.210 nan 0.000 0.426 80 G N 4.720 113.586 108.800 0.109 0.000 2.321 80 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.287 80 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.287 80 G C -0.217 174.767 174.900 0.141 0.000 1.018 80 G CA 0.211 45.367 45.100 0.094 0.000 0.855 80 G HN 0.504 nan 8.290 nan 0.000 0.507 81 F N 1.134 121.101 119.950 0.028 0.000 2.385 81 F HA 0.635 5.162 4.527 -0.000 0.000 0.336 81 F C -0.434 175.400 175.800 0.056 0.000 1.100 81 F CA -1.800 56.229 58.000 0.048 0.000 1.116 81 F CB 1.581 40.602 39.000 0.035 0.000 1.166 81 F HN -0.037 nan 8.300 nan 0.000 0.511 82 P HA 0.052 nan 4.420 nan 0.000 0.272 82 P C 0.990 178.196 177.300 -0.157 0.000 1.276 82 P CA 0.313 62.834 63.100 -0.965 0.000 0.871 82 P CB 0.647 31.519 31.700 -1.379 0.000 1.313 83 L N 0.716 121.927 121.223 -0.020 0.000 2.270 83 L HA 0.349 4.689 4.340 -0.000 0.000 0.210 83 L C 1.480 178.271 176.870 -0.131 0.000 1.104 83 L CA 1.727 56.514 54.840 -0.088 0.000 0.804 83 L CB -1.247 40.764 42.059 -0.080 0.000 0.937 83 L HN 0.235 nan 8.230 nan 0.000 0.450 84 G N 0.034 108.793 108.800 -0.068 0.000 2.225 84 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.267 84 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.267 84 G C 0.635 175.454 174.900 -0.135 0.000 1.024 84 G CA 0.729 45.800 45.100 -0.048 0.000 0.784 84 G HN 0.543 nan 8.290 nan 0.000 0.507 85 Q N -0.587 119.087 119.800 -0.209 0.000 2.211 85 Q HA 0.581 4.921 4.340 -0.000 0.000 0.301 85 Q C 0.812 176.715 176.000 -0.161 0.000 0.884 85 Q CA 0.286 55.876 55.803 -0.354 0.000 1.115 85 Q CB 1.034 29.460 28.738 -0.519 0.000 1.217 85 Q HN 0.688 nan 8.270 nan 0.000 0.451 86 A N 2.122 124.899 122.820 -0.072 0.000 2.295 86 A HA 0.658 4.978 4.320 -0.000 0.000 0.318 86 A C -2.248 175.338 177.584 0.003 0.000 1.134 86 A CA -1.458 50.563 52.037 -0.026 0.000 0.827 86 A CB 0.254 19.247 19.000 -0.011 0.000 1.136 86 A HN 0.030 nan 8.150 nan 0.000 0.493 87 P HA 0.033 nan 4.420 nan 0.000 0.270 87 P C 0.903 178.217 177.300 0.023 0.000 1.223 87 P CA -0.385 62.732 63.100 0.029 0.000 0.785 87 P CB 0.577 32.289 31.700 0.021 0.000 0.923 88 L N 1.717 122.954 121.223 0.023 0.000 2.043 88 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 88 L C 2.411 179.285 176.870 0.007 0.000 1.075 88 L CA 2.065 56.913 54.840 0.012 0.000 0.752 88 L CB -1.345 40.714 42.059 0.000 0.000 0.891 88 L HN 0.536 nan 8.230 nan 0.000 0.432 89 E N -0.955 119.249 120.200 0.006 0.000 2.118 89 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 89 E C 2.050 178.653 176.600 0.005 0.000 0.992 89 E CA 1.690 58.093 56.400 0.004 0.000 0.804 89 E CB -0.047 29.656 29.700 0.004 0.000 0.741 89 E HN 0.457 nan 8.360 nan 0.000 0.458 90 V N 1.259 121.176 119.914 0.006 0.000 2.358 90 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 90 V C 2.212 178.309 176.094 0.005 0.000 1.047 90 V CA 1.924 64.227 62.300 0.004 0.000 1.035 90 V CB -0.346 31.480 31.823 0.004 0.000 0.658 90 V HN 0.235 nan 8.190 nan 0.000 0.452 91 K N -0.251 120.154 120.400 0.008 0.000 2.148 91 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 91 K C 2.075 178.677 176.600 0.002 0.000 1.050 91 K CA 1.128 57.420 56.287 0.010 0.000 0.942 91 K CB -0.223 32.287 32.500 0.017 0.000 0.724 91 K HN 0.366 nan 8.250 nan 0.000 0.446 92 L N 0.539 121.763 121.223 0.002 0.000 2.056 92 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 92 L C 2.315 179.184 176.870 -0.003 0.000 1.078 92 L CA 0.784 55.624 54.840 0.000 0.000 0.749 92 L CB -0.415 41.647 42.059 0.005 0.000 0.901 92 L HN -0.034 nan 8.230 nan 0.000 0.433 93 V N -0.041 119.872 119.914 -0.001 0.000 2.343 93 V HA -0.296 3.824 4.120 -0.000 0.000 0.247 93 V C 2.468 178.554 176.094 -0.013 0.000 1.051 93 V CA 1.995 64.293 62.300 -0.003 0.000 1.036 93 V CB -0.440 31.382 31.823 -0.001 0.000 0.654 93 V HN 0.510 nan 8.190 nan 0.000 0.451 94 E N 0.288 120.480 120.200 -0.012 0.000 2.072 94 E HA -0.209 4.141 4.350 -0.000 0.000 0.191 94 E C 2.242 178.821 176.600 -0.035 0.000 0.985 94 E CA 1.337 57.726 56.400 -0.018 0.000 0.801 94 E CB -0.214 29.483 29.700 -0.006 0.000 0.750 94 E HN 0.555 nan 8.360 nan 0.000 0.452 95 A N 0.689 123.487 122.820 -0.036 0.000 1.898 95 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 95 A C 2.112 179.628 177.584 -0.114 0.000 1.181 95 A CA 1.708 53.706 52.037 -0.065 0.000 0.620 95 A CB -0.631 18.340 19.000 -0.048 0.000 0.819 95 A HN 0.324 nan 8.150 nan 0.000 0.442 96 Q N 0.115 119.867 119.800 -0.081 0.000 2.030 96 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 96 Q C 2.201 178.137 176.000 -0.107 0.000 0.986 96 Q CA 3.260 59.010 55.803 -0.088 0.000 0.843 96 Q CB -0.769 27.964 28.738 -0.008 0.000 0.904 96 Q HN 0.745 nan 8.270 nan 0.000 0.420 97 T N -2.578 111.938 114.554 -0.064 0.000 2.759 97 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 97 T C 1.800 176.454 174.700 -0.077 0.000 1.042 97 T CA 1.495 63.563 62.100 -0.052 0.000 1.140 97 T CB -0.654 68.193 68.868 -0.035 0.000 0.864 97 T HN 0.115 nan 8.240 nan 0.000 0.455 98 V N 1.144 120.998 119.914 -0.100 0.000 2.488 98 V HA 0.075 4.195 4.120 -0.000 0.000 0.246 98 V C 2.751 178.745 176.094 -0.168 0.000 1.046 98 V CA 1.216 63.453 62.300 -0.104 0.000 1.053 98 V CB -0.562 31.208 31.823 -0.088 0.000 0.679 98 V HN 0.460 nan 8.190 nan 0.000 0.458 99 L N -0.347 120.694 121.223 -0.303 0.000 2.056 99 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 99 L C 2.511 179.107 176.870 -0.457 0.000 1.078 99 L CA 1.610 56.103 54.840 -0.578 0.000 0.749 99 L CB -0.659 40.681 42.059 -1.197 0.000 0.901 99 L HN 0.357 nan 8.230 nan 0.000 0.433 100 E N 0.286 120.323 120.200 -0.273 0.000 2.204 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 100 E C 2.095 178.701 176.600 0.011 0.000 0.990 100 E CA 1.023 57.425 56.400 0.003 0.000 0.821 100 E CB -0.117 29.608 29.700 0.042 0.000 0.750 100 E HN 0.506 nan 8.360 nan 0.000 0.477 101 A N 0.077 122.874 122.820 -0.037 0.000 2.169 101 A HA 0.229 4.549 4.320 -0.000 0.000 0.212 101 A C 1.791 179.373 177.584 -0.004 0.000 1.153 101 A CA 0.988 53.017 52.037 -0.013 0.000 0.756 101 A CB 0.100 19.088 19.000 -0.020 0.000 0.813 101 A HN 0.350 nan 8.150 nan 0.000 0.471 102 G N -2.441 106.350 108.800 -0.015 0.000 2.205 102 G HA2 0.202 4.162 3.960 -0.000 0.000 0.180 102 G HA3 0.202 4.162 3.960 -0.000 0.000 0.180 102 G C 0.361 175.255 174.900 -0.011 0.000 1.004 102 G CA -0.007 45.097 45.100 0.007 0.000 0.670 102 G HN 1.422 nan 8.290 nan 0.000 0.496 103 A N 0.955 123.748 122.820 -0.046 0.000 2.488 103 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 103 A C 1.446 179.004 177.584 -0.042 0.000 1.083 103 A CA 1.597 53.607 52.037 -0.045 0.000 0.768 103 A CB 0.225 19.186 19.000 -0.066 0.000 1.017 103 A HN 1.413 nan 8.150 nan 0.000 0.496 104 T N -0.457 114.088 114.554 -0.015 0.000 3.054 104 T HA 0.355 4.705 4.350 -0.000 0.000 0.255 104 T C 0.198 174.898 174.700 0.001 0.000 1.035 104 T CA 0.166 62.269 62.100 0.004 0.000 0.941 104 T CB -0.067 68.814 68.868 0.020 0.000 1.026 104 T HN 0.693 nan 8.240 nan 0.000 0.533 105 E N 0.596 120.788 120.200 -0.014 0.000 2.366 105 E HA 0.618 4.968 4.350 -0.000 0.000 0.278 105 E C -1.712 174.873 176.600 -0.025 0.000 0.923 105 E CA -0.826 55.566 56.400 -0.012 0.000 0.761 105 E CB 2.536 32.232 29.700 -0.007 0.000 1.231 105 E HN 0.213 nan 8.360 nan 0.000 0.443 106 L N 1.951 123.162 121.223 -0.019 0.000 2.409 106 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 106 L C -1.119 175.745 176.870 -0.010 0.000 0.980 106 L CA -0.893 53.934 54.840 -0.022 0.000 0.826 106 L CB 1.880 43.927 42.059 -0.020 0.000 1.268 106 L HN 0.387 nan 8.230 nan 0.000 0.407 107 D N 2.497 122.886 120.400 -0.020 0.000 2.467 107 D HA 0.349 4.989 4.640 -0.000 0.000 0.220 107 D C -0.465 175.860 176.300 0.042 0.000 1.103 107 D CA 0.019 54.018 54.000 -0.001 0.000 0.886 107 D CB 1.670 42.441 40.800 -0.048 0.000 1.025 107 D HN 0.008 nan 8.370 nan 0.000 0.514 108 V N 2.557 122.508 119.914 0.062 0.000 2.509 108 V HA 0.322 4.441 4.120 -0.000 0.000 0.284 108 V C 0.303 176.471 176.094 0.124 0.000 1.047 108 V CA -0.752 61.599 62.300 0.086 0.000 0.952 108 V CB 1.897 33.753 31.823 0.054 0.000 0.988 108 V HN 0.179 nan 8.190 nan 0.000 0.469 109 V N 7.650 127.652 119.914 0.147 0.000 2.293 109 V HA 0.339 4.459 4.120 -0.000 0.000 0.275 109 V C -1.908 174.245 176.094 0.099 0.000 1.021 109 V CA -1.383 61.003 62.300 0.143 0.000 0.815 109 V CB 1.313 33.227 31.823 0.152 0.000 1.025 109 V HN 0.764 nan 8.190 nan 0.000 0.448 110 P HA 0.147 nan 4.420 nan 0.000 0.279 110 P C -0.432 176.942 177.300 0.124 0.000 1.276 110 P CA -0.530 62.621 63.100 0.086 0.000 0.801 110 P CB 0.820 32.558 31.700 0.062 0.000 1.127 111 H N 0.518 119.591 119.070 0.005 0.000 3.045 111 H HA 0.184 4.740 4.556 -0.000 0.000 0.254 111 H C 1.196 176.520 175.328 -0.008 0.000 1.747 111 H CA -0.417 55.631 56.048 -0.001 0.000 1.444 111 H CB -0.809 28.947 29.762 -0.010 0.000 1.778 111 H HN 0.159 nan 8.280 nan 0.000 0.544 112 L N 2.065 123.415 121.223 0.212 0.000 2.043 112 L HA -0.243 4.097 4.340 -0.000 0.000 0.212 112 L C 2.613 179.477 176.870 -0.010 0.000 1.075 112 L CA 1.565 56.452 54.840 0.079 0.000 0.752 112 L CB -0.573 41.611 42.059 0.209 0.000 0.891 112 L HN 0.595 nan 8.230 nan 0.000 0.432 113 S N -0.513 115.307 115.700 0.200 0.000 2.547 113 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 113 S C 1.757 176.314 174.600 -0.072 0.000 0.980 113 S CA 0.610 58.887 58.200 0.129 0.000 0.941 113 S CB -0.500 62.859 63.200 0.264 0.000 0.763 113 S HN 0.408 nan 8.310 nan 0.000 0.532 114 L N 1.108 122.168 121.223 -0.271 0.000 2.478 114 L HA 0.264 4.604 4.340 -0.000 0.000 0.223 114 L C 1.359 178.103 176.870 -0.210 0.000 1.140 114 L CA 0.455 55.080 54.840 -0.359 0.000 0.842 114 L CB -0.940 40.769 42.059 -0.583 0.000 0.953 114 L HN 0.691 nan 8.230 nan 0.000 0.452 115 G N -0.832 107.848 108.800 -0.200 0.000 2.570 115 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.686 115 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.686 115 G C -2.384 172.423 174.900 -0.155 0.000 1.257 115 G CA -0.696 44.296 45.100 -0.181 0.000 0.846 115 G HN -0.116 nan 8.290 nan 0.000 0.627 116 P HA -0.118 nan 4.420 nan 0.000 0.216 116 P C 1.693 178.981 177.300 -0.021 0.000 1.157 116 P CA 1.687 64.728 63.100 -0.097 0.000 0.880 116 P CB 0.227 31.866 31.700 -0.102 0.000 0.791 117 E N -0.769 119.422 120.200 -0.016 0.000 2.077 117 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 117 E C 2.072 178.713 176.600 0.069 0.000 0.989 117 E CA 1.537 57.968 56.400 0.052 0.000 0.800 117 E CB -0.857 28.854 29.700 0.018 0.000 0.746 117 E HN 0.098 nan 8.360 nan 0.000 0.452 118 A N 0.480 123.292 122.820 -0.013 0.000 1.898 118 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 118 A C 2.590 180.152 177.584 -0.036 0.000 1.181 118 A CA 1.442 53.453 52.037 -0.043 0.000 0.620 118 A CB -0.618 18.318 19.000 -0.107 0.000 0.819 118 A HN 0.154 nan 8.150 nan 0.000 0.442 119 V N -1.106 118.791 119.914 -0.030 0.000 2.407 119 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 119 V C 2.360 178.458 176.094 0.007 0.000 1.055 119 V CA 2.101 64.392 62.300 -0.015 0.000 1.049 119 V CB -1.091 30.715 31.823 -0.028 0.000 0.662 119 V HN 0.765 nan 8.190 nan 0.000 0.455 120 Y N 1.392 121.665 120.300 -0.046 0.000 2.145 120 Y HA -0.248 4.302 4.550 -0.000 0.000 0.286 120 Y C 2.748 178.635 175.900 -0.022 0.000 1.145 120 Y CA 1.843 59.923 58.100 -0.033 0.000 1.148 120 Y CB -0.193 38.245 38.460 -0.037 0.000 0.981 120 Y HN 0.060 nan 8.280 nan 0.000 0.507 121 R N 0.213 120.477 120.500 -0.394 0.000 2.096 121 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 121 R C 2.366 178.500 176.300 -0.276 0.000 1.127 121 R CA 1.714 57.556 56.100 -0.430 0.000 0.968 121 R CB -0.372 29.835 30.300 -0.155 0.000 0.861 121 R HN 0.553 nan 8.270 nan 0.000 0.440 122 E N 0.638 120.743 120.200 -0.159 0.000 2.047 122 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 122 E C 1.903 178.447 176.600 -0.094 0.000 0.987 122 E CA 1.142 57.487 56.400 -0.092 0.000 0.799 122 E CB 0.183 29.862 29.700 -0.035 0.000 0.752 122 E HN 0.068 nan 8.360 nan 0.000 0.449 123 V N 0.877 120.734 119.914 -0.096 0.000 2.407 123 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 123 V C 2.406 178.442 176.094 -0.096 0.000 1.055 123 V CA 1.830 64.092 62.300 -0.064 0.000 1.049 123 V CB -0.431 31.377 31.823 -0.025 0.000 0.662 123 V HN 0.254 nan 8.190 nan 0.000 0.455 124 S N 0.661 116.238 115.700 -0.205 0.000 2.370 124 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 124 S C 2.095 176.623 174.600 -0.120 0.000 1.033 124 S CA 1.458 59.538 58.200 -0.201 0.000 1.011 124 S CB -0.709 62.245 63.200 -0.410 0.000 0.852 124 S HN 0.704 nan 8.310 nan 0.000 0.457 125 G N 1.348 110.074 108.800 -0.122 0.000 2.422 125 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.218 125 G C 1.322 176.202 174.900 -0.033 0.000 1.146 125 G CA 0.626 45.685 45.100 -0.068 0.000 0.769 125 G HN 0.501 nan 8.290 nan 0.000 0.547 126 I N 0.252 120.803 120.570 -0.031 0.000 2.406 126 I HA -0.083 4.087 4.170 -0.000 0.000 0.249 126 I C 2.678 178.796 176.117 0.002 0.000 1.122 126 I CA 0.242 61.536 61.300 -0.009 0.000 1.431 126 I CB -0.134 37.862 38.000 -0.005 0.000 1.087 126 I HN -0.005 nan 8.210 nan 0.000 0.424 127 V N 1.121 121.032 119.914 -0.005 0.000 2.407 127 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 127 V C 2.513 178.618 176.094 0.020 0.000 1.055 127 V CA 1.823 64.129 62.300 0.009 0.000 1.049 127 V CB -0.675 31.151 31.823 0.005 0.000 0.662 127 V HN 0.386 nan 8.190 nan 0.000 0.455 128 K N -0.255 120.150 120.400 0.009 0.000 2.026 128 K HA -0.214 4.106 4.320 -0.000 0.000 0.208 128 K C 2.113 178.739 176.600 0.043 0.000 1.048 128 K CA 1.727 58.024 56.287 0.017 0.000 0.929 128 K CB -0.283 32.217 32.500 0.000 0.000 0.713 128 K HN 0.333 nan 8.250 nan 0.000 0.439 129 L N 0.694 121.949 121.223 0.053 0.000 2.046 129 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 129 L C 2.112 179.083 176.870 0.168 0.000 1.077 129 L CA 2.048 56.951 54.840 0.105 0.000 0.747 129 L CB -0.728 41.379 42.059 0.080 0.000 0.896 129 L HN 0.223 nan 8.230 nan 0.000 0.432 130 A N -0.564 122.317 122.820 0.102 0.000 1.902 130 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 130 A C 2.330 179.995 177.584 0.135 0.000 1.181 130 A CA 1.971 54.071 52.037 0.105 0.000 0.623 130 A CB -0.547 18.481 19.000 0.046 0.000 0.818 130 A HN 0.507 nan 8.150 nan 0.000 0.443 131 K N 0.413 120.866 120.400 0.089 0.000 2.147 131 K HA -0.130 4.190 4.320 -0.000 0.000 0.205 131 K C 2.218 178.855 176.600 0.062 0.000 1.049 131 K CA 1.534 57.861 56.287 0.065 0.000 0.936 131 K CB -0.241 32.281 32.500 0.038 0.000 0.722 131 K HN 0.683 nan 8.250 nan 0.000 0.446 132 S N -0.236 115.503 115.700 0.065 0.000 2.507 132 S HA -0.134 4.336 4.470 -0.000 0.000 0.235 132 S C 1.300 175.817 174.600 -0.138 0.000 0.988 132 S CA 0.758 58.934 58.200 -0.040 0.000 0.944 132 S CB -0.239 62.914 63.200 -0.077 0.000 0.762 132 S HN 0.310 nan 8.310 nan 0.000 0.526 133 Y N 1.060 121.361 120.300 0.001 0.000 2.481 133 Y HA 0.441 4.991 4.550 -0.000 0.000 0.247 133 Y C 1.690 177.591 175.900 0.003 0.000 1.151 133 Y CA -0.377 57.725 58.100 0.002 0.000 1.238 133 Y CB 0.351 38.812 38.460 0.002 0.000 1.179 133 Y HN 0.345 nan 8.280 nan 0.000 0.524 134 G N 0.989 109.863 108.800 0.124 0.000 2.221 134 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.265 134 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.265 134 G C 0.163 175.112 174.900 0.081 0.000 1.041 134 G CA 0.181 45.328 45.100 0.078 0.000 0.807 134 G HN 0.597 nan 8.290 nan 0.000 0.502 135 A N -0.865 122.013 122.820 0.097 0.000 2.304 135 A HA 0.826 5.146 4.320 -0.000 0.000 0.301 135 A C 0.416 178.023 177.584 0.040 0.000 1.132 135 A CA -0.234 51.839 52.037 0.060 0.000 0.819 135 A CB 1.601 20.628 19.000 0.044 0.000 1.094 135 A HN 1.081 nan 8.150 nan 0.000 0.492 136 V N 2.003 121.932 119.914 0.025 0.000 2.567 136 V HA 0.377 4.497 4.120 -0.000 0.000 0.289 136 V C -0.121 175.981 176.094 0.015 0.000 1.049 136 V CA -0.280 62.033 62.300 0.020 0.000 0.969 136 V CB 1.500 33.333 31.823 0.017 0.000 0.995 136 V HN 0.607 nan 8.190 nan 0.000 0.471 137 V N 5.393 125.317 119.914 0.017 0.000 2.448 137 V HA 0.443 4.563 4.120 -0.000 0.000 0.295 137 V C -0.130 175.975 176.094 0.019 0.000 1.025 137 V CA -0.918 61.392 62.300 0.016 0.000 0.859 137 V CB 1.754 33.587 31.823 0.018 0.000 0.988 137 V HN 0.828 nan 8.190 nan 0.000 0.431 138 K N 3.945 124.356 120.400 0.020 0.000 2.235 138 K HA 0.665 4.985 4.320 -0.000 0.000 0.266 138 K C -1.171 175.452 176.600 0.039 0.000 0.980 138 K CA -0.703 55.599 56.287 0.026 0.000 0.849 138 K CB 2.367 34.880 32.500 0.021 0.000 1.098 138 K HN 0.414 nan 8.250 nan 0.000 0.445 139 V N 5.049 124.990 119.914 0.045 0.000 2.350 139 V HA 0.266 4.386 4.120 -0.000 0.000 0.276 139 V C 0.241 176.381 176.094 0.077 0.000 1.028 139 V CA -0.777 61.557 62.300 0.058 0.000 0.860 139 V CB 0.678 32.530 31.823 0.049 0.000 0.990 139 V HN 0.665 nan 8.190 nan 0.000 0.453 140 I N 5.898 126.530 120.570 0.104 0.000 2.452 140 I HA 0.152 4.322 4.170 -0.000 0.000 0.287 140 I C 0.839 177.042 176.117 0.145 0.000 1.079 140 I CA 0.134 61.513 61.300 0.131 0.000 1.387 140 I CB 0.850 38.956 38.000 0.177 0.000 1.404 140 I HN 0.580 nan 8.210 nan 0.000 0.522 141 L N 5.020 126.336 121.223 0.156 0.000 2.693 141 L HA 0.176 4.516 4.340 -0.000 0.000 0.235 141 L C 0.374 177.453 176.870 0.348 0.000 1.127 141 L CA 0.028 54.996 54.840 0.214 0.000 0.914 141 L CB -0.112 42.047 42.059 0.165 0.000 1.193 141 L HN 0.575 nan 8.230 nan 0.000 0.502 142 E N 0.547 120.886 120.200 0.232 0.000 2.228 142 E HA -0.280 4.070 4.350 -0.000 0.000 0.213 142 E C 1.322 177.982 176.600 0.099 0.000 1.282 142 E CA 0.663 57.153 56.400 0.149 0.000 0.707 142 E CB -1.106 28.669 29.700 0.125 0.000 1.150 142 E HN 0.535 nan 8.360 nan 0.000 0.362 143 A N 0.229 123.137 122.820 0.146 0.000 1.927 143 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 143 A C -0.167 177.425 177.584 0.012 0.000 1.185 143 A CA 1.809 53.937 52.037 0.151 0.000 0.639 143 A CB -0.917 18.152 19.000 0.114 0.000 0.820 143 A HN 0.312 nan 8.150 nan 0.000 0.451 144 P HA -0.088 nan 4.420 nan 0.000 0.223 144 P C 1.087 178.255 177.300 -0.220 0.000 1.144 144 P CA 0.729 63.774 63.100 -0.092 0.000 0.783 144 P CB -0.080 31.581 31.700 -0.066 0.000 0.771 145 L N -3.955 116.981 121.223 -0.479 0.000 2.341 145 L HA 0.034 4.374 4.340 -0.000 0.000 0.214 145 L C 0.631 177.012 176.870 -0.814 0.000 1.115 145 L CA 0.377 54.715 54.840 -0.836 0.000 0.820 145 L CB -0.326 40.880 42.059 -1.421 0.000 0.944 145 L HN 0.025 nan 8.230 nan 0.000 0.452 146 W N -0.107 121.200 121.300 0.012 0.000 2.719 146 W HA 0.366 5.026 4.660 -0.000 0.000 0.352 146 W C -0.042 176.482 176.519 0.008 0.000 1.085 146 W CA -1.268 56.082 57.345 0.008 0.000 1.187 146 W CB 0.509 29.972 29.460 0.006 0.000 1.417 146 W HN -0.149 nan 8.180 nan 0.000 0.557 147 D N -0.464 120.089 120.400 0.255 0.000 2.414 147 D HA 0.032 4.672 4.640 -0.000 0.000 0.251 147 D C 0.682 177.061 176.300 0.131 0.000 1.252 147 D CA -0.151 53.934 54.000 0.143 0.000 0.999 147 D CB 0.512 41.373 40.800 0.103 0.000 1.093 147 D HN 0.304 nan 8.370 nan 0.000 0.515 148 D N -0.778 119.671 120.400 0.082 0.000 2.144 148 D HA -0.173 4.467 4.640 -0.000 0.000 0.199 148 D C 1.661 177.985 176.300 0.039 0.000 0.984 148 D CA 1.174 55.208 54.000 0.057 0.000 0.834 148 D CB -0.125 40.698 40.800 0.038 0.000 0.955 148 D HN 0.563 nan 8.370 nan 0.000 0.465 149 K N 0.399 120.820 120.400 0.035 0.000 2.032 149 K HA -0.129 4.191 4.320 -0.000 0.000 0.209 149 K C 1.881 178.479 176.600 -0.003 0.000 1.048 149 K CA 1.514 57.809 56.287 0.012 0.000 0.927 149 K CB -0.033 32.475 32.500 0.013 0.000 0.712 149 K HN -0.021 nan 8.250 nan 0.000 0.441 150 T N 1.706 116.269 114.554 0.015 0.000 2.821 150 T HA -0.114 4.235 4.350 -0.000 0.000 0.267 150 T C 1.620 176.271 174.700 -0.083 0.000 1.046 150 T CA 1.013 63.085 62.100 -0.048 0.000 1.139 150 T CB -0.126 68.740 68.868 -0.003 0.000 0.871 150 T HN 0.153 nan 8.240 nan 0.000 0.454 151 L N 1.109 122.348 121.223 0.027 0.000 2.093 151 L HA 0.058 4.398 4.340 -0.000 0.000 0.208 151 L C 2.566 179.427 176.870 -0.015 0.000 1.085 151 L CA 1.605 56.467 54.840 0.037 0.000 0.755 151 L CB -1.057 41.067 42.059 0.108 0.000 0.904 151 L HN 0.158 nan 8.230 nan 0.000 0.435 152 S N -0.849 114.840 115.700 -0.018 0.000 2.356 152 S HA -0.175 4.295 4.470 -0.000 0.000 0.223 152 S C 2.067 176.639 174.600 -0.047 0.000 1.032 152 S CA 1.626 59.808 58.200 -0.030 0.000 1.005 152 S CB -0.402 62.782 63.200 -0.026 0.000 0.867 152 S HN 0.493 nan 8.310 nan 0.000 0.449 153 L N 0.651 121.836 121.223 -0.064 0.000 2.042 153 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 153 L C 2.414 179.233 176.870 -0.086 0.000 1.076 153 L CA 0.794 55.587 54.840 -0.080 0.000 0.749 153 L CB -0.538 41.460 42.059 -0.100 0.000 0.893 153 L HN 0.330 nan 8.230 nan 0.000 0.432 154 L N -0.900 120.257 121.223 -0.111 0.000 2.056 154 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 154 L C 2.421 179.266 176.870 -0.041 0.000 1.078 154 L CA 1.404 56.181 54.840 -0.105 0.000 0.749 154 L CB -0.750 41.214 42.059 -0.159 0.000 0.901 154 L HN -0.027 nan 8.230 nan 0.000 0.433 155 V N -0.379 119.517 119.914 -0.030 0.000 2.343 155 V HA -0.264 3.855 4.120 -0.000 0.000 0.247 155 V C 2.149 178.237 176.094 -0.010 0.000 1.051 155 V CA 1.684 63.977 62.300 -0.011 0.000 1.036 155 V CB -0.526 31.288 31.823 -0.015 0.000 0.654 155 V HN 0.401 nan 8.190 nan 0.000 0.451 156 D N -0.130 120.255 120.400 -0.024 0.000 2.144 156 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 156 D C 2.434 178.725 176.300 -0.015 0.000 0.978 156 D CA 1.524 55.507 54.000 -0.028 0.000 0.833 156 D CB -0.201 40.570 40.800 -0.048 0.000 0.961 156 D HN 0.359 nan 8.370 nan 0.000 0.470 157 S N 0.169 115.868 115.700 -0.003 0.000 2.383 157 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 157 S C 2.188 176.864 174.600 0.127 0.000 1.026 157 S CA 0.760 59.000 58.200 0.067 0.000 0.981 157 S CB -0.037 63.205 63.200 0.070 0.000 0.818 157 S HN 0.161 nan 8.310 nan 0.000 0.472 158 S N 1.297 117.036 115.700 0.065 0.000 2.355 158 S HA -0.079 4.391 4.470 -0.000 0.000 0.222 158 S C 1.933 176.572 174.600 0.065 0.000 1.031 158 S CA 1.231 59.467 58.200 0.061 0.000 0.993 158 S CB -0.264 62.958 63.200 0.036 0.000 0.859 158 S HN 0.379 nan 8.310 nan 0.000 0.453 159 R N 1.873 122.400 120.500 0.045 0.000 2.082 159 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 159 R C 2.199 178.534 176.300 0.058 0.000 1.136 159 R CA 1.652 57.774 56.100 0.036 0.000 0.935 159 R CB -0.490 29.816 30.300 0.011 0.000 0.842 159 R HN 0.290 nan 8.270 nan 0.000 0.430 160 R N -0.255 120.283 120.500 0.063 0.000 2.159 160 R HA -0.062 4.278 4.340 -0.000 0.000 0.237 160 R C 2.079 178.536 176.300 0.261 0.000 1.131 160 R CA 1.254 57.406 56.100 0.085 0.000 0.982 160 R CB -0.394 29.857 30.300 -0.083 0.000 0.868 160 R HN 0.332 nan 8.270 nan 0.000 0.453 161 A N 0.019 123.005 122.820 0.276 0.000 2.167 161 A HA 0.145 4.465 4.320 -0.000 0.000 0.214 161 A C 1.577 179.211 177.584 0.084 0.000 1.151 161 A CA 1.046 53.189 52.037 0.178 0.000 0.735 161 A CB -0.070 18.975 19.000 0.077 0.000 0.802 161 A HN 0.468 nan 8.150 nan 0.000 0.467 162 G N -2.379 106.468 108.800 0.079 0.000 2.159 162 G HA2 0.148 4.108 3.960 -0.000 0.000 0.227 162 G HA3 0.148 4.108 3.960 -0.000 0.000 0.227 162 G C 0.389 175.311 174.900 0.037 0.000 0.986 162 G CA 0.196 45.326 45.100 0.050 0.000 0.651 162 G HN 1.519 nan 8.290 nan 0.000 0.523 163 A N 0.148 122.991 122.820 0.038 0.000 2.445 163 A HA 0.553 4.873 4.320 -0.000 0.000 0.242 163 A C 1.188 178.789 177.584 0.027 0.000 1.075 163 A CA 0.839 52.895 52.037 0.031 0.000 0.777 163 A CB 0.338 19.358 19.000 0.032 0.000 1.013 163 A HN 0.239 nan 8.150 nan 0.000 0.493 164 D N 0.751 121.165 120.400 0.024 0.000 2.201 164 D HA 0.128 4.767 4.640 -0.000 0.000 0.209 164 D C 0.343 176.654 176.300 0.019 0.000 0.961 164 D CA 1.286 55.298 54.000 0.021 0.000 0.861 164 D CB 0.182 40.994 40.800 0.019 0.000 0.997 164 D HN 0.544 nan 8.370 nan 0.000 0.486 165 I N 0.621 121.203 120.570 0.020 0.000 2.828 165 I HA 0.254 4.423 4.170 -0.000 0.000 0.302 165 I C -0.756 175.377 176.117 0.025 0.000 1.101 165 I CA -0.950 60.362 61.300 0.020 0.000 1.031 165 I CB 3.306 41.317 38.000 0.018 0.000 1.231 165 I HN -0.360 nan 8.210 nan 0.000 0.427 166 V N 4.034 123.963 119.914 0.026 0.000 2.555 166 V HA 0.410 4.530 4.120 -0.000 0.000 0.302 166 V C -0.328 175.789 176.094 0.039 0.000 1.038 166 V CA -0.697 61.623 62.300 0.034 0.000 0.887 166 V CB 2.032 33.873 31.823 0.029 0.000 0.991 166 V HN 0.624 nan 8.190 nan 0.000 0.434 167 K N 1.851 122.284 120.400 0.055 0.000 2.207 167 K HA 0.388 4.708 4.320 -0.000 0.000 0.255 167 K C 0.958 177.604 176.600 0.077 0.000 0.941 167 K CA -0.321 56.002 56.287 0.060 0.000 0.825 167 K CB 1.920 34.460 32.500 0.067 0.000 1.119 167 K HN 0.706 nan 8.250 nan 0.000 0.430 168 T N 0.781 115.376 114.554 0.068 0.000 2.821 168 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 168 T C 0.330 175.084 174.700 0.089 0.000 1.046 168 T CA 1.465 63.610 62.100 0.075 0.000 1.139 168 T CB -0.028 68.875 68.868 0.058 0.000 0.871 168 T HN 0.569 nan 8.240 nan 0.000 0.454 169 S N -1.603 114.154 115.700 0.095 0.000 2.587 169 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 169 S C 0.893 175.584 174.600 0.151 0.000 1.154 169 S CA 0.169 58.433 58.200 0.106 0.000 0.824 169 S CB 1.082 64.325 63.200 0.071 0.000 1.118 169 S HN 0.303 nan 8.310 nan 0.000 0.462 170 T N -0.167 114.489 114.554 0.169 0.000 3.043 170 T HA 0.369 4.719 4.350 -0.000 0.000 0.263 170 T C 1.632 176.475 174.700 0.240 0.000 1.094 170 T CA 1.179 63.446 62.100 0.278 0.000 1.127 170 T CB -0.497 68.409 68.868 0.062 0.000 0.905 170 T HN 2.156 nan 8.240 nan 0.000 0.490 171 G N 0.094 108.960 108.800 0.110 0.000 2.179 171 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 171 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 171 G C 0.742 175.638 174.900 -0.006 0.000 0.977 171 G CA 0.351 45.489 45.100 0.064 0.000 0.641 171 G HN 0.574 nan 8.290 nan 0.000 0.533 172 V N -1.140 118.723 119.914 -0.085 0.000 2.735 172 V HA 0.217 4.337 4.120 -0.000 0.000 0.234 172 V C 1.891 177.764 176.094 -0.369 0.000 1.121 172 V CA 1.745 63.867 62.300 -0.296 0.000 1.160 172 V CB -0.546 30.949 31.823 -0.547 0.000 0.908 172 V HN 0.249 nan 8.190 nan 0.000 0.495 173 Y N 1.755 121.999 120.300 -0.093 0.000 2.519 173 Y HA 0.218 4.768 4.550 -0.000 0.000 0.287 173 Y C 1.259 177.108 175.900 -0.084 0.000 1.128 173 Y CA 0.803 58.848 58.100 -0.092 0.000 1.282 173 Y CB -0.017 38.378 38.460 -0.109 0.000 1.027 173 Y HN 0.503 nan 8.280 nan 0.000 0.551 174 T N -2.977 111.605 114.554 0.046 0.000 2.731 174 T HA 0.573 4.923 4.350 -0.000 0.000 0.300 174 T C -1.263 173.441 174.700 0.006 0.000 1.283 174 T CA -1.224 60.880 62.100 0.007 0.000 1.005 174 T CB 2.625 71.486 68.868 -0.011 0.000 1.420 174 T HN -0.132 nan 8.240 nan 0.000 0.503 175 K N -0.385 120.016 120.400 0.003 0.000 2.471 175 K HA 0.614 4.934 4.320 -0.000 0.000 0.252 175 K C -0.260 176.349 176.600 0.016 0.000 0.938 175 K CA -0.944 55.349 56.287 0.010 0.000 0.796 175 K CB 2.086 34.587 32.500 0.001 0.000 1.161 175 K HN 0.909 nan 8.250 nan 0.000 0.425 176 G N 1.248 110.065 108.800 0.027 0.000 4.543 176 G HA2 0.169 4.129 3.960 -0.000 0.000 0.286 176 G HA3 0.169 4.129 3.960 -0.000 0.000 0.286 176 G C 0.575 175.495 174.900 0.033 0.000 1.112 176 G CA -0.388 44.732 45.100 0.033 0.000 0.870 176 G HN 0.727 nan 8.290 nan 0.000 0.540 177 G N 0.571 109.386 108.800 0.026 0.000 2.939 177 G HA2 0.085 4.045 3.960 -0.000 0.000 0.210 177 G HA3 0.085 4.045 3.960 -0.000 0.000 0.210 177 G C 0.485 175.402 174.900 0.029 0.000 1.160 177 G CA 0.036 45.150 45.100 0.024 0.000 0.770 177 G HN 0.526 nan 8.290 nan 0.000 0.543 178 D N 0.544 120.962 120.400 0.031 0.000 2.362 178 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 178 D C -1.878 174.452 176.300 0.051 0.000 1.132 178 D CA -1.400 52.621 54.000 0.035 0.000 0.907 178 D CB 1.819 42.637 40.800 0.030 0.000 1.195 178 D HN -0.095 nan 8.370 nan 0.000 0.429 179 P HA -0.171 nan 4.420 nan 0.000 0.216 179 P C 1.755 179.122 177.300 0.110 0.000 1.153 179 P CA 0.691 63.833 63.100 0.070 0.000 0.858 179 P CB 0.199 31.923 31.700 0.041 0.000 0.789 180 V N -0.542 119.426 119.914 0.090 0.000 2.255 180 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 180 V C 2.314 178.495 176.094 0.145 0.000 1.051 180 V CA 2.678 65.051 62.300 0.122 0.000 1.018 180 V CB -1.736 30.134 31.823 0.077 0.000 0.641 180 V HN 0.199 nan 8.190 nan 0.000 0.445 181 T N -0.239 114.371 114.554 0.095 0.000 2.821 181 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 181 T C 1.926 176.674 174.700 0.080 0.000 1.046 181 T CA 1.512 63.658 62.100 0.077 0.000 1.139 181 T CB -0.177 68.723 68.868 0.052 0.000 0.871 181 T HN 0.269 nan 8.240 nan 0.000 0.454 182 V N 1.138 121.107 119.914 0.092 0.000 2.295 182 V HA -0.125 3.995 4.120 -0.000 0.000 0.246 182 V C 2.002 178.156 176.094 0.100 0.000 1.049 182 V CA 1.604 63.955 62.300 0.086 0.000 1.024 182 V CB -0.717 31.159 31.823 0.090 0.000 0.648 182 V HN 0.435 nan 8.190 nan 0.000 0.447 183 F N 1.259 121.224 119.950 0.025 0.000 2.171 183 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 183 F C 2.547 178.364 175.800 0.028 0.000 1.090 183 F CA 1.581 59.595 58.000 0.024 0.000 1.293 183 F CB -0.335 38.677 39.000 0.021 0.000 1.013 183 F HN -0.029 nan 8.300 nan 0.000 0.486 184 R N -0.310 120.156 120.500 -0.057 0.000 2.091 184 R HA -0.190 4.150 4.340 -0.000 0.000 0.238 184 R C 2.113 178.318 176.300 -0.159 0.000 1.136 184 R CA 1.745 57.773 56.100 -0.120 0.000 0.959 184 R CB -0.879 29.437 30.300 0.026 0.000 0.856 184 R HN 0.344 nan 8.270 nan 0.000 0.437 185 L N 0.429 121.600 121.223 -0.086 0.000 2.068 185 L HA 0.032 4.372 4.340 -0.000 0.000 0.204 185 L C 2.242 179.048 176.870 -0.108 0.000 1.076 185 L CA 1.801 56.606 54.840 -0.059 0.000 0.753 185 L CB -0.672 41.387 42.059 -0.001 0.000 0.910 185 L HN 0.095 nan 8.230 nan 0.000 0.439 186 A N -0.669 122.071 122.820 -0.133 0.000 1.902 186 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 186 A C 2.413 179.869 177.584 -0.213 0.000 1.181 186 A CA 1.998 53.959 52.037 -0.127 0.000 0.623 186 A CB -1.182 17.783 19.000 -0.058 0.000 0.818 186 A HN 0.658 nan 8.150 nan 0.000 0.443 187 S N -0.438 114.986 115.700 -0.460 0.000 2.469 187 S HA -0.048 4.422 4.470 -0.000 0.000 0.238 187 S C 1.623 176.090 174.600 -0.221 0.000 0.998 187 S CA 1.519 59.448 58.200 -0.452 0.000 0.957 187 S CB -0.463 62.230 63.200 -0.844 0.000 0.764 187 S HN 0.467 nan 8.310 nan 0.000 0.514 188 L N 0.062 121.180 121.223 -0.175 0.000 2.362 188 L HA 0.362 4.702 4.340 -0.000 0.000 0.204 188 L C 2.968 179.800 176.870 -0.063 0.000 1.060 188 L CA 0.724 55.505 54.840 -0.097 0.000 0.827 188 L CB -0.579 41.434 42.059 -0.077 0.000 1.027 188 L HN 0.382 nan 8.230 nan 0.000 0.474 189 A N 0.443 123.227 122.820 -0.060 0.000 1.874 189 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 189 A C 2.258 179.828 177.584 -0.025 0.000 1.189 189 A CA 1.156 53.174 52.037 -0.032 0.000 0.615 189 A CB -0.218 18.769 19.000 -0.022 0.000 0.830 189 A HN 0.209 nan 8.150 nan 0.000 0.443 190 K N -0.471 119.911 120.400 -0.030 0.000 2.063 190 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 190 K C -0.688 175.906 176.600 -0.010 0.000 1.048 190 K CA 1.738 58.017 56.287 -0.014 0.000 0.928 190 K CB -1.184 31.311 32.500 -0.008 0.000 0.713 190 K HN 0.331 nan 8.250 nan 0.000 0.442 191 P HA -0.116 nan 4.420 nan 0.000 0.221 191 P C 0.788 178.083 177.300 -0.008 0.000 1.145 191 P CA 1.077 64.171 63.100 -0.010 0.000 0.795 191 P CB 0.088 31.778 31.700 -0.016 0.000 0.775 192 L N -2.848 118.368 121.223 -0.011 0.000 2.592 192 L HA 0.309 4.649 4.340 -0.000 0.000 0.227 192 L C 1.317 178.186 176.870 -0.002 0.000 1.127 192 L CA 0.432 55.267 54.840 -0.007 0.000 0.884 192 L CB -0.837 41.216 42.059 -0.010 0.000 1.065 192 L HN 0.084 nan 8.230 nan 0.000 0.457 193 G N 0.561 109.361 108.800 -0.000 0.000 2.147 193 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 193 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 193 G C 0.165 175.068 174.900 0.006 0.000 1.005 193 G CA 0.059 45.161 45.100 0.004 0.000 0.713 193 G HN 0.282 nan 8.290 nan 0.000 0.515 194 M N 0.603 120.206 119.600 0.004 0.000 2.318 194 M HA 0.532 5.012 4.480 -0.000 0.000 0.347 194 M C 1.187 177.491 176.300 0.007 0.000 1.175 194 M CA 0.002 55.307 55.300 0.007 0.000 1.075 194 M CB 1.469 34.074 32.600 0.007 0.000 1.614 194 M HN 0.210 nan 8.290 nan 0.000 0.456 195 G N 1.217 110.024 108.800 0.011 0.000 2.634 195 G HA2 0.490 4.450 3.960 -0.000 0.000 0.255 195 G HA3 0.490 4.450 3.960 -0.000 0.000 0.255 195 G C -0.934 173.973 174.900 0.012 0.000 1.205 195 G CA -0.444 44.663 45.100 0.012 0.000 0.884 195 G HN 0.532 nan 8.290 nan 0.000 0.549 196 V N 0.451 120.373 119.914 0.013 0.000 2.577 196 V HA 0.459 4.579 4.120 -0.000 0.000 0.303 196 V C -0.128 175.976 176.094 0.017 0.000 1.042 196 V CA -0.846 61.463 62.300 0.015 0.000 0.872 196 V CB 1.793 33.624 31.823 0.013 0.000 0.998 196 V HN 0.816 nan 8.190 nan 0.000 0.423 197 K N 3.448 123.860 120.400 0.020 0.000 2.323 197 K HA 0.840 5.160 4.320 -0.000 0.000 0.259 197 K C -0.560 176.054 176.600 0.024 0.000 0.947 197 K CA -0.411 55.886 56.287 0.017 0.000 0.819 197 K CB 1.776 34.285 32.500 0.015 0.000 1.109 197 K HN 0.841 nan 8.250 nan 0.000 0.429 198 A N 2.687 125.519 122.820 0.019 0.000 2.317 198 A HA 0.688 5.008 4.320 -0.000 0.000 0.327 198 A C -1.021 176.573 177.584 0.016 0.000 1.178 198 A CA -0.512 51.539 52.037 0.024 0.000 0.817 198 A CB 1.273 20.288 19.000 0.025 0.000 1.189 198 A HN 0.658 nan 8.150 nan 0.000 0.489 199 S N -0.364 115.351 115.700 0.025 0.000 2.550 199 S HA 0.848 5.317 4.470 -0.000 0.000 0.270 199 S C -0.369 174.248 174.600 0.028 0.000 1.145 199 S CA 0.001 58.213 58.200 0.020 0.000 0.852 199 S CB 2.015 65.232 63.200 0.029 0.000 1.119 199 S HN 2.388 nan 8.310 nan 0.000 0.465 200 G N 0.148 108.960 108.800 0.019 0.000 2.992 200 G HA2 0.462 4.421 3.960 -0.000 0.000 0.677 200 G HA3 0.462 4.421 3.960 -0.000 0.000 0.677 200 G C 0.698 175.602 174.900 0.007 0.000 1.191 200 G CA 0.096 45.207 45.100 0.018 0.000 1.178 200 G HN 1.972 nan 8.290 nan 0.000 0.506 201 G N 0.317 109.116 108.800 -0.000 0.000 2.162 201 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 201 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 201 G C 0.611 175.507 174.900 -0.005 0.000 0.976 201 G CA 0.465 45.563 45.100 -0.004 0.000 0.655 201 G HN 1.615 nan 8.290 nan 0.000 0.533 202 I N 0.844 121.409 120.570 -0.010 0.000 2.406 202 I HA 0.248 4.418 4.170 -0.000 0.000 0.293 202 I C 1.483 177.587 176.117 -0.021 0.000 1.101 202 I CA -0.288 61.005 61.300 -0.013 0.000 1.334 202 I CB 0.599 38.588 38.000 -0.019 0.000 1.421 202 I HN 0.028 nan 8.210 nan 0.000 0.513 203 R N 2.835 123.328 120.500 -0.012 0.000 2.435 203 R HA 0.282 4.622 4.340 -0.000 0.000 0.221 203 R C 0.132 176.429 176.300 -0.004 0.000 0.885 203 R CA 0.132 56.224 56.100 -0.014 0.000 1.018 203 R CB 0.653 30.947 30.300 -0.010 0.000 1.259 203 R HN 0.431 nan 8.270 nan 0.000 0.597 204 S N -0.914 114.791 115.700 0.010 0.000 2.648 204 S HA 0.456 4.926 4.470 -0.000 0.000 0.305 204 S C 1.015 175.649 174.600 0.058 0.000 1.094 204 S CA -0.305 57.912 58.200 0.028 0.000 0.983 204 S CB 2.008 65.224 63.200 0.026 0.000 1.101 204 S HN 0.261 nan 8.310 nan 0.000 0.514 205 G N 1.062 109.924 108.800 0.102 0.000 2.422 205 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.218 205 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.218 205 G C 1.142 176.159 174.900 0.195 0.000 1.146 205 G CA 0.570 45.797 45.100 0.212 0.000 0.769 205 G HN 0.567 nan 8.290 nan 0.000 0.547 206 I N 1.868 122.506 120.570 0.114 0.000 2.163 206 I HA -0.116 4.054 4.170 -0.000 0.000 0.243 206 I C 2.285 178.444 176.117 0.070 0.000 1.085 206 I CA 1.201 62.551 61.300 0.083 0.000 1.347 206 I CB -0.943 37.081 38.000 0.040 0.000 1.044 206 I HN 0.123 nan 8.210 nan 0.000 0.408 207 D N 1.137 121.567 120.400 0.050 0.000 2.116 207 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 207 D C 2.252 178.575 176.300 0.038 0.000 0.998 207 D CA 1.736 55.757 54.000 0.035 0.000 0.836 207 D CB -0.166 40.646 40.800 0.021 0.000 0.951 207 D HN 0.338 nan 8.370 nan 0.000 0.449 208 A N 0.686 123.531 122.820 0.042 0.000 1.877 208 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 208 A C 2.582 180.188 177.584 0.038 0.000 1.186 208 A CA 1.510 53.561 52.037 0.023 0.000 0.620 208 A CB -0.788 18.211 19.000 -0.002 0.000 0.822 208 A HN 0.165 nan 8.150 nan 0.000 0.443 209 V N 0.173 120.139 119.914 0.086 0.000 2.407 209 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 209 V C 2.522 178.657 176.094 0.069 0.000 1.055 209 V CA 1.827 64.187 62.300 0.101 0.000 1.049 209 V CB -0.807 31.123 31.823 0.178 0.000 0.662 209 V HN 0.551 nan 8.190 nan 0.000 0.455 210 L N 0.150 121.408 121.223 0.059 0.000 2.093 210 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 210 L C 2.745 179.643 176.870 0.046 0.000 1.085 210 L CA 1.434 56.301 54.840 0.046 0.000 0.755 210 L CB -0.813 41.268 42.059 0.037 0.000 0.904 210 L HN 0.351 nan 8.230 nan 0.000 0.435 211 A N -0.285 122.561 122.820 0.043 0.000 1.902 211 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 211 A C 2.345 179.957 177.584 0.046 0.000 1.181 211 A CA 1.624 53.687 52.037 0.043 0.000 0.623 211 A CB -0.719 18.299 19.000 0.030 0.000 0.818 211 A HN 0.182 nan 8.150 nan 0.000 0.443 212 V N -0.169 119.767 119.914 0.037 0.000 2.358 212 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 212 V C 2.806 178.929 176.094 0.049 0.000 1.047 212 V CA 1.872 64.193 62.300 0.035 0.000 1.035 212 V CB -1.332 30.504 31.823 0.022 0.000 0.658 212 V HN 0.606 nan 8.190 nan 0.000 0.452 213 G N -0.417 108.414 108.800 0.052 0.000 2.462 213 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.220 213 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.220 213 G C 1.537 176.478 174.900 0.069 0.000 1.121 213 G CA 0.915 46.046 45.100 0.053 0.000 0.758 213 G HN 0.623 nan 8.290 nan 0.000 0.559 214 A N -0.741 122.129 122.820 0.084 0.000 2.208 214 A HA 0.488 4.808 4.320 -0.000 0.000 0.209 214 A C 1.911 179.601 177.584 0.177 0.000 1.161 214 A CA 1.431 53.551 52.037 0.139 0.000 0.782 214 A CB -0.180 18.901 19.000 0.135 0.000 0.816 214 A HN 1.488 nan 8.150 nan 0.000 0.477 215 G N -2.522 106.345 108.800 0.112 0.000 2.227 215 G HA2 0.213 4.173 3.960 -0.000 0.000 0.168 215 G HA3 0.213 4.173 3.960 -0.000 0.000 0.168 215 G C 0.344 175.276 174.900 0.053 0.000 1.006 215 G CA -0.043 45.110 45.100 0.088 0.000 0.684 215 G HN 1.372 nan 8.290 nan 0.000 0.489 216 A N 0.594 123.443 122.820 0.049 0.000 2.450 216 A HA 0.568 4.888 4.320 -0.000 0.000 0.255 216 A C 1.025 178.623 177.584 0.022 0.000 1.096 216 A CA 0.774 52.830 52.037 0.031 0.000 0.778 216 A CB 0.333 19.349 19.000 0.028 0.000 1.031 216 A HN 0.174 nan 8.150 nan 0.000 0.494 217 D N 1.074 121.484 120.400 0.017 0.000 2.277 217 D HA 0.111 4.751 4.640 -0.000 0.000 0.209 217 D C -0.082 176.221 176.300 0.005 0.000 0.970 217 D CA 1.200 55.208 54.000 0.012 0.000 0.874 217 D CB 0.212 41.019 40.800 0.013 0.000 0.982 217 D HN 0.462 nan 8.370 nan 0.000 0.504 218 I N 1.095 121.667 120.570 0.004 0.000 2.569 218 I HA 0.201 4.371 4.170 -0.000 0.000 0.296 218 I C -0.530 175.580 176.117 -0.011 0.000 1.028 218 I CA -0.707 60.590 61.300 -0.005 0.000 1.082 218 I CB 2.608 40.606 38.000 -0.003 0.000 1.264 218 I HN -0.226 nan 8.210 nan 0.000 0.429 219 I N 4.164 124.717 120.570 -0.028 0.000 2.382 219 I HA 0.436 4.606 4.170 -0.000 0.000 0.286 219 I C 0.511 176.592 176.117 -0.061 0.000 1.002 219 I CA -0.381 60.895 61.300 -0.040 0.000 1.135 219 I CB 1.004 38.972 38.000 -0.054 0.000 1.288 219 I HN 0.654 nan 8.210 nan 0.000 0.448 220 G N 3.648 112.419 108.800 -0.048 0.000 2.332 220 G HA2 0.545 4.505 3.960 -0.000 0.000 0.310 220 G HA3 0.545 4.505 3.960 -0.000 0.000 0.310 220 G C -0.466 174.391 174.900 -0.073 0.000 1.123 220 G CA -0.204 44.858 45.100 -0.063 0.000 0.873 220 G HN 0.550 nan 8.290 nan 0.000 0.460 221 T N -0.312 114.178 114.554 -0.108 0.000 3.047 221 T HA 0.343 4.693 4.350 -0.000 0.000 0.340 221 T C 0.616 175.241 174.700 -0.124 0.000 1.421 221 T CA -0.050 61.987 62.100 -0.106 0.000 1.090 221 T CB 1.635 70.431 68.868 -0.120 0.000 1.292 221 T HN 0.453 nan 8.240 nan 0.000 0.480 222 S N 2.036 117.685 115.700 -0.086 0.000 2.593 222 S HA 0.249 4.719 4.470 -0.000 0.000 0.217 222 S C 0.642 175.194 174.600 -0.081 0.000 0.966 222 S CA 0.102 58.256 58.200 -0.078 0.000 0.914 222 S CB -0.038 63.135 63.200 -0.044 0.000 0.776 222 S HN 0.582 nan 8.310 nan 0.000 0.523 223 S N 1.220 116.862 115.700 -0.097 0.000 2.499 223 S HA 0.500 4.970 4.470 -0.000 0.000 0.238 223 S C 1.193 175.713 174.600 -0.133 0.000 1.205 223 S CA 0.003 58.152 58.200 -0.085 0.000 1.203 223 S CB 0.789 63.957 63.200 -0.054 0.000 0.954 223 S HN 0.495 nan 8.310 nan 0.000 0.484 224 A N 1.251 123.928 122.820 -0.238 0.000 1.873 224 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 224 A C 2.087 179.540 177.584 -0.218 0.000 1.193 224 A CA 1.951 53.713 52.037 -0.459 0.000 0.629 224 A CB -0.895 17.470 19.000 -1.058 0.000 0.826 224 A HN 0.439 nan 8.150 nan 0.000 0.447 225 V N 0.177 120.070 119.914 -0.034 0.000 2.287 225 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 225 V C 2.483 178.549 176.094 -0.046 0.000 1.053 225 V CA 2.469 64.778 62.300 0.016 0.000 1.027 225 V CB -0.721 31.094 31.823 -0.012 0.000 0.646 225 V HN 0.562 nan 8.190 nan 0.000 0.447 226 K N -0.436 119.941 120.400 -0.038 0.000 2.097 226 K HA -0.100 4.220 4.320 -0.000 0.000 0.205 226 K C 2.089 178.684 176.600 -0.008 0.000 1.050 226 K CA 1.198 57.471 56.287 -0.024 0.000 0.938 226 K CB -0.375 32.112 32.500 -0.021 0.000 0.718 226 K HN 0.327 nan 8.250 nan 0.000 0.442 227 V N 2.276 122.178 119.914 -0.021 0.000 2.343 227 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 227 V C 2.214 178.343 176.094 0.058 0.000 1.051 227 V CA 1.396 63.698 62.300 0.003 0.000 1.036 227 V CB -0.396 31.398 31.823 -0.048 0.000 0.654 227 V HN 0.376 nan 8.190 nan 0.000 0.451 228 L N 0.027 121.280 121.223 0.050 0.000 2.056 228 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 228 L C 2.598 179.538 176.870 0.117 0.000 1.078 228 L CA 2.037 56.936 54.840 0.098 0.000 0.749 228 L CB -0.995 41.134 42.059 0.117 0.000 0.901 228 L HN 0.354 nan 8.230 nan 0.000 0.433 229 E N -0.471 119.751 120.200 0.035 0.000 2.106 229 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 229 E C 2.290 178.922 176.600 0.053 0.000 0.984 229 E CA 1.212 57.627 56.400 0.025 0.000 0.806 229 E CB -0.214 29.474 29.700 -0.020 0.000 0.750 229 E HN 0.408 nan 8.360 nan 0.000 0.458 230 S N -0.087 115.650 115.700 0.062 0.000 2.423 230 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 230 S C 1.693 176.343 174.600 0.084 0.000 1.014 230 S CA 0.528 58.761 58.200 0.054 0.000 0.965 230 S CB -0.243 62.986 63.200 0.048 0.000 0.785 230 S HN 0.270 nan 8.310 nan 0.000 0.495 231 F N 2.106 122.052 119.950 -0.007 0.000 2.113 231 F HA 0.053 4.580 4.527 -0.000 0.000 0.297 231 F C 2.043 177.844 175.800 0.001 0.000 1.103 231 F CA 1.518 59.519 58.000 0.001 0.000 1.248 231 F CB -0.276 38.730 39.000 0.010 0.000 0.999 231 F HN 0.100 nan 8.300 nan 0.000 0.475 232 K N -0.633 119.802 120.400 0.058 0.000 2.057 232 K HA -0.043 4.277 4.320 -0.000 0.000 0.206 232 K C 0.540 177.084 176.600 -0.094 0.000 1.050 232 K CA 1.176 57.438 56.287 -0.041 0.000 0.935 232 K CB -0.240 32.300 32.500 0.066 0.000 0.715 232 K HN 0.174 nan 8.250 nan 0.000 0.439 233 S N -0.134 115.534 115.700 -0.053 0.000 2.677 233 S HA 0.190 4.660 4.470 -0.000 0.000 0.283 233 S C 0.216 174.793 174.600 -0.039 0.000 1.159 233 S CA -0.715 57.454 58.200 -0.051 0.000 1.001 233 S CB 1.399 64.582 63.200 -0.027 0.000 1.032 233 S HN 0.147 nan 8.310 nan 0.000 0.487 234 L N 6.476 127.670 121.223 -0.048 0.000 2.012 234 L HA 0.100 4.439 4.340 -0.000 0.000 0.210 234 L C 0.801 177.660 176.870 -0.019 0.000 1.073 234 L CA 2.530 57.350 54.840 -0.033 0.000 0.748 234 L CB -0.220 41.817 42.059 -0.037 0.000 0.891 234 L HN 0.700 nan 8.230 nan 0.000 0.431 235 V N 0.000 119.903 119.914 -0.019 0.000 2.409 235 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 235 V CA 0.000 62.292 62.300 -0.012 0.000 1.235 235 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 235 V HN 0.000 nan 8.190 nan 0.000 0.556