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 3k8j_1_A DATA FIRST_RESID 31 DATA SEQUENCE KASVDPLGVV GSGADVYLYF PVAGNENLIS RIIENHESKA DIKKIVDRTT DATA SEQUENCE AVYGAFFARS KEFRLFGSGS YPYAFTNLIF SRSDGWASTK TEHGITYYES DATA SEQUENCE EHTDVSIPAP HFSCVIFGSS KRERMSKMLS RLVNPDRPQL PPRFEKECTS DATA SEQUENCE EGTSQTVALY IKNGGHFITK LLNFPQLNLP LGAMELYLTA RRNEYLYTLS DATA SEQUENCE LQLGNAKINF PIQFLISRVL NAHIHVEGDR LIIEDGTISA ERLASVISSL 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.671 176.600 0.118 0.000 0.988 31 K CA 0.000 56.379 56.287 0.154 0.000 0.838 31 K CB 0.000 32.561 32.500 0.102 0.000 1.064 32 A N 0.763 123.628 122.820 0.074 0.000 1.841 32 A HA -0.077 4.236 4.320 -0.011 0.000 0.216 32 A C 1.037 178.641 177.584 0.034 0.000 1.199 32 A CA 2.383 54.453 52.037 0.054 0.000 0.621 32 A CB -0.400 18.622 19.000 0.035 0.000 0.835 32 A HN 0.313 nan 8.150 nan 0.000 0.445 33 S N -0.104 115.602 115.700 0.011 0.000 2.426 33 S HA 0.495 4.959 4.470 -0.011 0.000 0.236 33 S C -0.958 173.607 174.600 -0.058 0.000 1.368 33 S CA -0.593 57.594 58.200 -0.022 0.000 1.154 33 S CB 0.226 63.410 63.200 -0.025 0.000 1.037 33 S HN 0.211 nan 8.310 nan 0.000 0.481 34 V N 4.701 124.561 119.914 -0.091 0.000 2.333 34 V HA 0.296 4.409 4.120 -0.011 0.000 0.274 34 V C 0.063 175.978 176.094 -0.299 0.000 1.028 34 V CA -0.740 61.440 62.300 -0.200 0.000 0.851 34 V CB 1.187 32.847 31.823 -0.272 0.000 1.000 34 V HN 0.851 nan 8.190 nan 0.000 0.456 35 D N 7.067 127.290 120.400 -0.296 0.000 2.365 35 D HA 0.311 4.944 4.640 -0.011 0.000 0.237 35 D C -1.522 174.452 176.300 -0.543 0.000 1.190 35 D CA -1.538 52.255 54.000 -0.345 0.000 0.867 35 D CB 1.823 42.494 40.800 -0.214 0.000 1.050 35 D HN 0.234 nan 8.370 nan 0.000 0.491 36 P HA -0.152 nan 4.420 nan 0.000 0.216 36 P C 1.289 178.244 177.300 -0.575 0.000 1.150 36 P CA 0.939 63.282 63.100 -1.261 0.000 0.843 36 P CB 0.184 30.808 31.700 -1.794 0.000 0.787 37 L N -1.453 119.571 121.223 -0.332 0.000 2.093 37 L HA -0.051 4.282 4.340 -0.011 0.000 0.208 37 L C 2.628 179.476 176.870 -0.037 0.000 1.085 37 L CA 1.630 56.438 54.840 -0.054 0.000 0.755 37 L CB -1.593 40.450 42.059 -0.028 0.000 0.904 37 L HN 0.055 nan 8.230 nan 0.000 0.435 38 G N -0.461 108.269 108.800 -0.117 0.000 2.470 38 G HA2 -0.141 3.812 3.960 -0.011 0.000 0.220 38 G HA3 -0.141 3.812 3.960 -0.011 0.000 0.220 38 G C 1.500 176.378 174.900 -0.036 0.000 1.121 38 G CA 0.889 45.947 45.100 -0.071 0.000 0.766 38 G HN 0.231 nan 8.290 nan 0.000 0.553 39 V N 0.858 120.722 119.914 -0.083 0.000 2.500 39 V HA -0.097 4.016 4.120 -0.011 0.000 0.243 39 V C 3.053 179.230 176.094 0.138 0.000 1.039 39 V CA 1.329 63.635 62.300 0.010 0.000 1.053 39 V CB 0.083 31.893 31.823 -0.022 0.000 0.695 39 V HN 0.353 nan 8.190 nan 0.000 0.463 40 V N -0.490 119.540 119.914 0.193 0.000 2.490 40 V HA 0.340 4.453 4.120 -0.011 0.000 0.250 40 V C 1.050 177.353 176.094 0.348 0.000 1.061 40 V CA 1.078 63.566 62.300 0.314 0.000 1.064 40 V CB -1.383 30.683 31.823 0.405 0.000 0.670 40 V HN 0.991 nan 8.190 nan 0.000 0.461 41 G N 0.113 109.098 108.800 0.309 0.000 2.576 41 G HA2 0.143 4.096 3.960 -0.011 0.000 0.686 41 G HA3 0.143 4.096 3.960 -0.011 0.000 0.686 41 G C -0.413 174.740 174.900 0.421 0.000 1.242 41 G CA -0.314 44.971 45.100 0.308 0.000 0.819 41 G HN 1.433 nan 8.290 nan 0.000 0.655 42 S N -0.167 115.712 115.700 0.299 0.000 2.652 42 S HA 0.793 5.256 4.470 -0.011 0.000 0.270 42 S C 1.490 176.300 174.600 0.350 0.000 1.243 42 S CA 0.693 59.069 58.200 0.293 0.000 0.999 42 S CB 1.746 65.034 63.200 0.146 0.000 0.973 42 S HN 2.861 nan 8.310 nan 0.000 0.544 43 G N -0.687 108.274 108.800 0.268 0.000 2.157 43 G HA2 0.032 3.985 3.960 -0.011 0.000 0.239 43 G HA3 0.032 3.985 3.960 -0.011 0.000 0.239 43 G C 0.261 175.153 174.900 -0.013 0.000 0.982 43 G CA -0.088 45.120 45.100 0.181 0.000 0.650 43 G HN 1.449 nan 8.290 nan 0.000 0.527 44 A N 0.039 122.659 122.820 -0.333 0.000 2.366 44 A HA 0.578 4.891 4.320 -0.011 0.000 0.249 44 A C 1.152 178.332 177.584 -0.674 0.000 1.084 44 A CA 0.671 52.005 52.037 -1.171 0.000 0.794 44 A CB 0.355 18.244 19.000 -1.851 0.000 1.034 44 A HN 0.218 nan 8.150 nan 0.000 0.491 45 D N -0.449 119.557 120.400 -0.657 0.000 2.249 45 D HA 0.095 4.728 4.640 -0.011 0.000 0.205 45 D C -0.178 175.918 176.300 -0.341 0.000 0.962 45 D CA 1.244 55.017 54.000 -0.378 0.000 0.860 45 D CB 0.310 40.952 40.800 -0.264 0.000 0.955 45 D HN 0.209 nan 8.370 nan 0.000 0.505 46 V N 0.865 120.531 119.914 -0.412 0.000 2.733 46 V HA 0.268 4.381 4.120 -0.011 0.000 0.306 46 V C -1.309 174.533 176.094 -0.420 0.000 1.084 46 V CA -0.910 61.216 62.300 -0.290 0.000 0.905 46 V CB 1.934 33.699 31.823 -0.098 0.000 1.010 46 V HN -0.070 nan 8.190 nan 0.000 0.424 47 Y N 4.052 124.329 120.300 -0.039 0.000 2.429 47 Y HA 0.812 5.355 4.550 -0.012 0.000 0.342 47 Y C -0.302 175.799 175.900 0.334 0.000 1.004 47 Y CA -0.783 57.367 58.100 0.082 0.000 1.075 47 Y CB 2.096 40.461 38.460 -0.159 0.000 1.214 47 Y HN 0.579 nan 8.280 nan 0.000 0.455 48 L N 3.744 125.346 121.223 0.631 0.000 2.381 48 L HA 0.569 4.902 4.340 -0.011 0.000 0.268 48 L C -2.091 175.135 176.870 0.592 0.000 0.997 48 L CA -0.967 54.213 54.840 0.567 0.000 0.818 48 L CB 1.589 43.861 42.059 0.356 0.000 1.310 48 L HN 0.569 nan 8.230 nan 0.000 0.416 49 Y N 5.149 125.544 120.300 0.159 0.000 2.338 49 Y HA 0.622 5.165 4.550 -0.012 0.000 0.333 49 Y C -2.000 173.874 175.900 -0.044 0.000 0.968 49 Y CA -1.216 56.819 58.100 -0.108 0.000 1.123 49 Y CB 1.506 39.679 38.460 -0.478 0.000 1.165 49 Y HN 0.556 nan 8.280 nan 0.000 0.452 50 F N 9.873 129.363 119.950 -0.768 0.000 2.646 50 F HA 0.569 5.089 4.527 -0.011 0.000 0.364 50 F C -2.778 172.620 175.800 -0.670 0.000 1.137 50 F CA -2.772 54.895 58.000 -0.555 0.000 1.085 50 F CB 1.403 40.264 39.000 -0.231 0.000 1.331 50 F HN 0.318 nan 8.300 nan 0.000 0.472 51 P HA 0.170 nan 4.420 nan 0.000 0.284 51 P C 0.510 177.772 177.300 -0.064 0.000 1.253 51 P CA -0.107 62.785 63.100 -0.345 0.000 0.800 51 P CB 2.393 33.917 31.700 -0.293 0.000 0.961 52 V N 2.256 122.203 119.914 0.055 0.000 2.379 52 V HA -0.101 4.013 4.120 -0.011 0.000 0.245 52 V C 1.461 177.596 176.094 0.069 0.000 1.044 52 V CA 1.765 64.141 62.300 0.126 0.000 1.036 52 V CB -1.192 30.692 31.823 0.102 0.000 0.664 52 V HN 0.672 nan 8.190 nan 0.000 0.453 53 A N 0.217 123.055 122.820 0.030 0.000 2.520 53 A HA 0.431 4.745 4.320 -0.011 0.000 0.245 53 A C 1.556 179.142 177.584 0.003 0.000 1.072 53 A CA 0.733 52.781 52.037 0.018 0.000 0.761 53 A CB -0.601 18.406 19.000 0.012 0.000 1.004 53 A HN 1.412 nan 8.150 nan 0.000 0.499 54 G N 1.982 110.786 108.800 0.007 0.000 2.199 54 G HA2 -0.236 3.717 3.960 -0.011 0.000 0.254 54 G HA3 -0.236 3.717 3.960 -0.011 0.000 0.254 54 G C 0.402 175.312 174.900 0.016 0.000 0.982 54 G CA 0.487 45.581 45.100 -0.011 0.000 0.632 54 G HN 0.792 nan 8.290 nan 0.000 0.529 55 N N 0.039 118.778 118.700 0.065 0.000 2.194 55 N HA 0.195 4.928 4.740 -0.011 0.000 0.231 55 N C 1.350 176.970 175.510 0.184 0.000 1.247 55 N CA 0.581 53.725 53.050 0.157 0.000 0.884 55 N CB 0.490 39.036 38.487 0.100 0.000 1.146 55 N HN 0.454 nan 8.380 nan 0.000 0.516 56 E N 1.355 121.627 120.200 0.120 0.000 2.058 56 E HA -0.111 4.233 4.350 -0.011 0.000 0.194 56 E C 1.277 177.936 176.600 0.097 0.000 0.997 56 E CA 1.268 57.727 56.400 0.098 0.000 0.801 56 E CB -0.210 29.527 29.700 0.062 0.000 0.746 56 E HN 0.417 nan 8.360 nan 0.000 0.450 57 N N -0.112 118.647 118.700 0.098 0.000 2.244 57 N HA -0.126 4.607 4.740 -0.011 0.000 0.183 57 N C 1.692 177.271 175.510 0.114 0.000 1.016 57 N CA 0.434 53.539 53.050 0.093 0.000 0.866 57 N CB -0.041 38.495 38.487 0.081 0.000 0.980 57 N HN 0.036 nan 8.380 nan 0.000 0.430 58 L N 1.442 122.765 121.223 0.167 0.000 2.005 58 L HA -0.036 4.298 4.340 -0.011 0.000 0.207 58 L C 1.856 178.787 176.870 0.102 0.000 1.072 58 L CA 1.298 56.225 54.840 0.144 0.000 0.744 58 L CB -0.409 41.747 42.059 0.161 0.000 0.895 58 L HN 0.124 nan 8.230 nan 0.000 0.433 59 I N -0.811 119.837 120.570 0.131 0.000 2.113 59 I HA -0.399 3.765 4.170 -0.011 0.000 0.242 59 I C 2.486 178.621 176.117 0.030 0.000 1.064 59 I CA 1.653 62.989 61.300 0.059 0.000 1.320 59 I CB -0.661 37.378 38.000 0.064 0.000 1.028 59 I HN 0.262 nan 8.210 nan 0.000 0.406 60 S N 0.342 116.070 115.700 0.046 0.000 2.372 60 S HA -0.253 4.210 4.470 -0.011 0.000 0.227 60 S C 2.029 176.644 174.600 0.025 0.000 1.044 60 S CA 1.573 59.793 58.200 0.033 0.000 1.050 60 S CB -0.383 62.840 63.200 0.039 0.000 0.901 60 S HN 0.379 nan 8.310 nan 0.000 0.447 61 R N 0.395 120.913 120.500 0.030 0.000 2.091 61 R HA -0.020 4.313 4.340 -0.011 0.000 0.238 61 R C 2.209 178.509 176.300 0.001 0.000 1.136 61 R CA 1.467 57.578 56.100 0.019 0.000 0.959 61 R CB -0.525 29.789 30.300 0.024 0.000 0.856 61 R HN 0.442 nan 8.270 nan 0.000 0.437 62 I N 0.937 121.501 120.570 -0.009 0.000 2.439 62 I HA -0.176 3.987 4.170 -0.011 0.000 0.251 62 I C 2.059 178.154 176.117 -0.036 0.000 1.139 62 I CA 1.104 62.382 61.300 -0.037 0.000 1.438 62 I CB -0.115 37.846 38.000 -0.065 0.000 1.085 62 I HN 0.197 nan 8.210 nan 0.000 0.427 63 I N -2.498 118.062 120.570 -0.017 0.000 3.904 63 I HA 0.193 4.356 4.170 -0.011 0.000 0.333 63 I C 1.475 177.608 176.117 0.027 0.000 1.361 63 I CA 0.280 61.583 61.300 0.005 0.000 1.116 63 I CB -0.220 37.785 38.000 0.007 0.000 1.028 63 I HN 0.019 nan 8.210 nan 0.000 0.398 64 E N 1.410 121.620 120.200 0.017 0.000 2.268 64 E HA -0.028 4.316 4.350 -0.011 0.000 0.195 64 E C 0.325 176.940 176.600 0.026 0.000 0.995 64 E CA 0.545 56.956 56.400 0.019 0.000 0.836 64 E CB 0.061 29.768 29.700 0.012 0.000 0.763 64 E HN 0.494 nan 8.360 nan 0.000 0.491 65 N N 0.756 119.474 118.700 0.031 0.000 3.131 65 N HA 0.081 4.815 4.740 -0.011 0.000 0.312 65 N C -1.229 174.348 175.510 0.112 0.000 1.433 65 N CA 0.206 53.281 53.050 0.042 0.000 1.141 65 N CB 0.210 38.703 38.487 0.012 0.000 1.431 65 N HN 0.204 nan 8.380 nan 0.000 0.523 66 H N -0.799 118.256 119.070 -0.026 0.000 3.079 66 H HA 0.115 4.664 4.556 -0.011 0.000 0.356 66 H C 0.066 175.383 175.328 -0.019 0.000 1.221 66 H CA -0.316 55.717 56.048 -0.025 0.000 1.185 66 H CB 1.869 31.610 29.762 -0.034 0.000 1.882 66 H HN 0.070 nan 8.280 nan 0.000 0.543 67 E N 1.263 121.220 120.200 -0.405 0.000 2.150 67 E HA -0.053 4.290 4.350 -0.011 0.000 0.193 67 E C 0.783 177.184 176.600 -0.332 0.000 0.985 67 E CA 0.860 57.069 56.400 -0.319 0.000 0.814 67 E CB 0.238 29.777 29.700 -0.268 0.000 0.752 67 E HN 0.303 nan 8.360 nan 0.000 0.466 68 S N 1.126 116.488 115.700 -0.564 0.000 2.743 68 S HA -0.011 4.452 4.470 -0.011 0.000 0.230 68 S C 1.384 175.942 174.600 -0.070 0.000 0.950 68 S CA 0.030 58.079 58.200 -0.251 0.000 0.976 68 S CB -0.043 63.052 63.200 -0.175 0.000 0.779 68 S HN 0.277 nan 8.310 nan 0.000 0.487 69 K N 1.481 121.849 120.400 -0.052 0.000 2.209 69 K HA -0.004 4.309 4.320 -0.011 0.000 0.204 69 K C 1.949 178.553 176.600 0.006 0.000 1.048 69 K CA 1.319 57.613 56.287 0.012 0.000 0.940 69 K CB -0.335 32.173 32.500 0.015 0.000 0.729 69 K HN 0.264 nan 8.250 nan 0.000 0.451 70 A N 1.713 124.525 122.820 -0.014 0.000 1.930 70 A HA -0.142 4.171 4.320 -0.011 0.000 0.217 70 A C 1.460 179.050 177.584 0.011 0.000 1.175 70 A CA 1.744 53.779 52.037 -0.004 0.000 0.627 70 A CB -0.350 18.640 19.000 -0.017 0.000 0.815 70 A HN 0.369 nan 8.150 nan 0.000 0.443 71 D N -0.176 120.220 120.400 -0.007 0.000 2.137 71 D HA -0.004 4.629 4.640 -0.011 0.000 0.202 71 D C 1.842 178.165 176.300 0.038 0.000 0.970 71 D CA 0.771 54.768 54.000 -0.004 0.000 0.837 71 D CB -0.276 40.481 40.800 -0.073 0.000 0.981 71 D HN 0.480 nan 8.370 nan 0.000 0.475 72 I N 0.947 121.536 120.570 0.032 0.000 2.163 72 I HA -0.266 3.897 4.170 -0.011 0.000 0.243 72 I C 2.412 178.562 176.117 0.055 0.000 1.085 72 I CA 1.078 62.403 61.300 0.042 0.000 1.347 72 I CB -0.185 37.839 38.000 0.040 0.000 1.044 72 I HN -0.047 nan 8.210 nan 0.000 0.408 73 K N 1.517 121.946 120.400 0.048 0.000 2.044 73 K HA -0.255 4.058 4.320 -0.011 0.000 0.210 73 K C 2.108 178.747 176.600 0.065 0.000 1.049 73 K CA 1.799 58.114 56.287 0.046 0.000 0.927 73 K CB -0.019 32.502 32.500 0.035 0.000 0.713 73 K HN 0.226 nan 8.250 nan 0.000 0.443 74 K N 0.267 120.728 120.400 0.102 0.000 2.147 74 K HA -0.086 4.227 4.320 -0.011 0.000 0.205 74 K C 2.082 178.787 176.600 0.175 0.000 1.049 74 K CA 1.414 57.792 56.287 0.152 0.000 0.936 74 K CB -0.072 32.593 32.500 0.274 0.000 0.722 74 K HN 0.205 nan 8.250 nan 0.000 0.446 75 I N 0.342 121.063 120.570 0.252 0.000 2.252 75 I HA -0.252 3.911 4.170 -0.011 0.000 0.245 75 I C 2.107 178.315 176.117 0.151 0.000 1.102 75 I CA 0.881 62.344 61.300 0.271 0.000 1.385 75 I CB -0.223 37.908 38.000 0.218 0.000 1.064 75 I HN -0.079 nan 8.210 nan 0.000 0.414 76 V N 0.884 120.853 119.914 0.091 0.000 2.287 76 V HA -0.324 3.789 4.120 -0.011 0.000 0.248 76 V C 1.941 178.055 176.094 0.032 0.000 1.053 76 V CA 2.066 64.401 62.300 0.059 0.000 1.027 76 V CB -0.699 31.148 31.823 0.040 0.000 0.646 76 V HN 0.407 nan 8.190 nan 0.000 0.447 77 D N -0.294 120.111 120.400 0.008 0.000 2.309 77 D HA -0.113 4.520 4.640 -0.011 0.000 0.212 77 D C 2.127 178.376 176.300 -0.086 0.000 0.968 77 D CA 1.023 55.005 54.000 -0.031 0.000 0.882 77 D CB -0.179 40.599 40.800 -0.038 0.000 0.918 77 D HN 0.409 nan 8.370 nan 0.000 0.503 78 R N -0.800 119.634 120.500 -0.111 0.000 2.509 78 R HA 0.194 4.527 4.340 -0.011 0.000 0.300 78 R C -0.209 175.994 176.300 -0.161 0.000 0.985 78 R CA 0.063 56.033 56.100 -0.216 0.000 1.092 78 R CB 0.965 31.010 30.300 -0.426 0.000 1.237 78 R HN -0.096 nan 8.270 nan 0.000 0.546 79 T N -0.746 113.804 114.554 -0.005 0.000 2.807 79 T HA 0.205 4.548 4.350 -0.011 0.000 0.279 79 T C 0.706 175.444 174.700 0.062 0.000 0.993 79 T CA -0.492 61.659 62.100 0.086 0.000 0.970 79 T CB 2.251 71.234 68.868 0.193 0.000 0.950 79 T HN -0.106 nan 8.240 nan 0.000 0.441 80 T N 1.732 116.335 114.554 0.082 0.000 2.953 80 T HA 0.493 4.836 4.350 -0.011 0.000 0.247 80 T C 0.679 175.434 174.700 0.092 0.000 1.029 80 T CA 0.345 62.494 62.100 0.082 0.000 1.144 80 T CB 0.172 69.097 68.868 0.095 0.000 0.870 80 T HN 0.810 nan 8.240 nan 0.000 0.446 81 A N 0.261 123.163 122.820 0.137 0.000 2.604 81 A HA 0.680 4.993 4.320 -0.011 0.000 0.295 81 A C -1.738 175.902 177.584 0.095 0.000 1.067 81 A CA -0.586 51.465 52.037 0.023 0.000 0.683 81 A CB 1.424 20.397 19.000 -0.045 0.000 1.281 81 A HN 0.066 nan 8.150 nan 0.000 0.407 82 V N 1.475 121.356 119.914 -0.056 0.000 2.540 82 V HA 0.501 4.615 4.120 -0.011 0.000 0.302 82 V C -1.437 174.657 176.094 -0.001 0.000 1.035 82 V CA -0.344 62.019 62.300 0.105 0.000 0.873 82 V CB 1.268 33.135 31.823 0.074 0.000 0.992 82 V HN 0.751 nan 8.190 nan 0.000 0.428 83 Y N 2.308 122.838 120.300 0.384 0.000 2.335 83 Y HA 0.769 5.312 4.550 -0.012 0.000 0.338 83 Y C 0.723 176.865 175.900 0.402 0.000 0.977 83 Y CA -0.603 57.756 58.100 0.431 0.000 1.114 83 Y CB 2.197 40.907 38.460 0.416 0.000 1.182 83 Y HN 0.718 nan 8.280 nan 0.000 0.463 84 G N 0.870 109.983 108.800 0.520 0.000 2.571 84 G HA2 0.769 4.723 3.960 -0.011 0.000 0.304 84 G HA3 0.769 4.723 3.960 -0.011 0.000 0.304 84 G C -1.737 173.380 174.900 0.362 0.000 1.314 84 G CA -1.045 44.307 45.100 0.420 0.000 0.975 84 G HN 0.788 nan 8.290 nan 0.000 0.485 85 A N 0.759 123.733 122.820 0.257 0.000 2.427 85 A HA 0.707 5.020 4.320 -0.011 0.000 0.298 85 A C -1.714 175.841 177.584 -0.048 0.000 1.036 85 A CA -0.612 51.369 52.037 -0.093 0.000 0.701 85 A CB 1.469 20.377 19.000 -0.153 0.000 1.250 85 A HN 1.199 nan 8.150 nan 0.000 0.412 86 F N 2.359 122.025 119.950 -0.474 0.000 2.436 86 F HA 0.791 5.311 4.527 -0.012 0.000 0.340 86 F C -1.540 173.837 175.800 -0.705 0.000 1.113 86 F CA -1.349 56.338 58.000 -0.523 0.000 1.022 86 F CB 0.953 39.633 39.000 -0.533 0.000 1.128 86 F HN 0.410 nan 8.300 nan 0.000 0.466 87 F N 5.704 124.943 119.950 -1.185 0.000 2.403 87 F HA 0.496 5.016 4.527 -0.011 0.000 0.355 87 F C 0.933 175.954 175.800 -1.299 0.000 1.119 87 F CA -0.450 56.981 58.000 -0.949 0.000 1.007 87 F CB 1.528 40.228 39.000 -0.500 0.000 1.194 87 F HN 0.717 nan 8.300 nan 0.000 0.443 88 A N 3.817 126.061 122.820 -0.961 0.000 1.898 88 A HA -0.142 4.171 4.320 -0.011 0.000 0.216 88 A C 2.383 179.806 177.584 -0.268 0.000 1.181 88 A CA 1.467 53.156 52.037 -0.581 0.000 0.620 88 A CB -0.427 18.450 19.000 -0.206 0.000 0.819 88 A HN 0.805 nan 8.150 nan 0.000 0.442 89 R N 0.382 120.768 120.500 -0.190 0.000 2.091 89 R HA -0.129 4.205 4.340 -0.011 0.000 0.238 89 R C 1.817 178.059 176.300 -0.096 0.000 1.136 89 R CA 2.018 58.057 56.100 -0.101 0.000 0.959 89 R CB -0.198 30.062 30.300 -0.066 0.000 0.856 89 R HN 0.607 nan 8.270 nan 0.000 0.437 90 S N -0.254 115.371 115.700 -0.125 0.000 2.540 90 S HA 0.184 4.647 4.470 -0.011 0.000 0.218 90 S C -0.198 174.336 174.600 -0.110 0.000 0.977 90 S CA -0.332 57.801 58.200 -0.112 0.000 0.918 90 S CB 0.222 63.339 63.200 -0.138 0.000 0.806 90 S HN 0.290 nan 8.310 nan 0.000 0.496 91 K N 1.875 122.181 120.400 -0.156 0.000 3.689 91 K HA -0.217 4.096 4.320 -0.011 0.000 0.276 91 K C -0.383 176.201 176.600 -0.026 0.000 0.932 91 K CA 1.115 57.352 56.287 -0.084 0.000 0.758 91 K CB -1.850 30.659 32.500 0.014 0.000 1.500 91 K HN 0.920 nan 8.250 nan 0.000 0.448 92 E N 0.249 120.360 120.200 -0.148 0.000 2.413 92 E HA 0.629 4.972 4.350 -0.011 0.000 0.277 92 E C -1.057 175.562 176.600 0.032 0.000 0.958 92 E CA -1.152 55.289 56.400 0.069 0.000 0.779 92 E CB 1.300 31.016 29.700 0.027 0.000 1.278 92 E HN 0.057 nan 8.360 nan 0.000 0.456 93 F N 0.565 120.728 119.950 0.356 0.000 2.507 93 F HA 0.560 5.081 4.527 -0.012 0.000 0.325 93 F C 0.155 176.151 175.800 0.327 0.000 1.116 93 F CA -1.038 57.200 58.000 0.398 0.000 0.930 93 F CB 2.131 41.374 39.000 0.405 0.000 1.146 93 F HN 0.160 nan 8.300 nan 0.000 0.447 94 R N 4.017 124.809 120.500 0.487 0.000 2.494 94 R HA 0.769 5.102 4.340 -0.011 0.000 0.305 94 R C -1.488 175.045 176.300 0.389 0.000 0.959 94 R CA -0.899 55.432 56.100 0.385 0.000 0.864 94 R CB 2.205 32.706 30.300 0.335 0.000 1.159 94 R HN 0.612 nan 8.270 nan 0.000 0.446 95 L N 2.662 124.091 121.223 0.343 0.000 2.362 95 L HA 0.582 4.915 4.340 -0.011 0.000 0.271 95 L C -0.909 176.190 176.870 0.381 0.000 1.002 95 L CA -0.942 54.109 54.840 0.352 0.000 0.818 95 L CB 1.760 43.974 42.059 0.258 0.000 1.298 95 L HN 0.494 nan 8.230 nan 0.000 0.420 96 F N 0.865 121.001 119.950 0.310 0.000 2.449 96 F HA 0.745 5.265 4.527 -0.011 0.000 0.342 96 F C 0.300 176.336 175.800 0.393 0.000 1.127 96 F CA -0.384 57.799 58.000 0.305 0.000 0.975 96 F CB 1.746 40.881 39.000 0.224 0.000 1.146 96 F HN 0.401 nan 8.300 nan 0.000 0.444 97 G N 3.361 112.221 108.800 0.099 0.000 2.422 97 G HA2 0.415 4.368 3.960 -0.011 0.000 0.317 97 G HA3 0.415 4.368 3.960 -0.011 0.000 0.317 97 G C -1.355 173.756 174.900 0.352 0.000 1.210 97 G CA -0.641 44.628 45.100 0.282 0.000 0.930 97 G HN 0.665 nan 8.290 nan 0.000 0.468 98 S N 1.597 117.615 115.700 0.530 0.000 2.457 98 S HA 0.854 5.317 4.470 -0.011 0.000 0.289 98 S C 0.660 175.446 174.600 0.310 0.000 1.163 98 S CA 0.419 58.922 58.200 0.505 0.000 1.078 98 S CB 0.875 64.429 63.200 0.591 0.000 0.987 98 S HN 1.459 nan 8.310 nan 0.000 0.482 99 G N 2.167 111.045 108.800 0.130 0.000 2.512 99 G HA2 0.451 4.405 3.960 -0.011 0.000 0.186 99 G HA3 0.451 4.405 3.960 -0.011 0.000 0.186 99 G C -1.206 173.424 174.900 -0.450 0.000 1.189 99 G CA -0.048 44.901 45.100 -0.250 0.000 0.994 99 G HN 1.018 nan 8.290 nan 0.000 0.506 100 S N -0.450 114.730 115.700 -0.867 0.000 2.775 100 S HA 0.645 5.108 4.470 -0.011 0.000 0.277 100 S C -1.849 172.354 174.600 -0.662 0.000 1.156 100 S CA -0.536 57.363 58.200 -0.502 0.000 1.081 100 S CB 0.387 63.448 63.200 -0.232 0.000 1.054 100 S HN 0.626 nan 8.310 nan 0.000 0.482 101 Y N 4.388 124.719 120.300 0.052 0.000 2.562 101 Y HA 0.374 4.917 4.550 -0.012 0.000 0.363 101 Y C -2.307 173.671 175.900 0.129 0.000 0.991 101 Y CA -2.390 55.775 58.100 0.108 0.000 1.121 101 Y CB 0.269 38.801 38.460 0.120 0.000 1.159 101 Y HN 0.427 nan 8.280 nan 0.000 0.651 102 P HA -0.061 nan 4.420 nan 0.000 0.269 102 P C 0.945 178.413 177.300 0.280 0.000 1.215 102 P CA 0.016 63.228 63.100 0.187 0.000 0.780 102 P CB 1.283 33.062 31.700 0.131 0.000 0.898 103 Y N 2.105 122.465 120.300 0.100 0.000 2.151 103 Y HA -0.300 4.243 4.550 -0.012 0.000 0.284 103 Y C 2.462 178.423 175.900 0.101 0.000 1.166 103 Y CA 1.991 60.147 58.100 0.093 0.000 1.163 103 Y CB -0.447 38.045 38.460 0.054 0.000 0.974 103 Y HN 0.458 nan 8.280 nan 0.000 0.511 104 A N 0.046 122.904 122.820 0.063 0.000 1.908 104 A HA -0.275 4.038 4.320 -0.011 0.000 0.218 104 A C 2.051 179.639 177.584 0.007 0.000 1.181 104 A CA 1.779 53.803 52.037 -0.021 0.000 0.627 104 A CB -1.440 17.595 19.000 0.057 0.000 0.818 104 A HN 0.678 nan 8.150 nan 0.000 0.445 105 F N 1.849 121.786 119.950 -0.023 0.000 2.113 105 F HA -0.166 4.355 4.527 -0.011 0.000 0.297 105 F C 2.746 178.520 175.800 -0.043 0.000 1.103 105 F CA 2.458 60.450 58.000 -0.014 0.000 1.248 105 F CB -0.721 38.299 39.000 0.034 0.000 0.999 105 F HN 0.340 nan 8.300 nan 0.000 0.475 106 T N -1.852 112.634 114.554 -0.113 0.000 2.777 106 T HA -0.184 4.159 4.350 -0.011 0.000 0.266 106 T C 1.848 176.362 174.700 -0.310 0.000 1.040 106 T CA 1.512 63.444 62.100 -0.280 0.000 1.141 106 T CB -0.994 67.861 68.868 -0.022 0.000 0.868 106 T HN 0.333 nan 8.240 nan 0.000 0.444 107 N N 1.058 119.599 118.700 -0.265 0.000 2.104 107 N HA -0.059 4.674 4.740 -0.011 0.000 0.190 107 N C 1.745 177.165 175.510 -0.149 0.000 1.024 107 N CA 1.101 54.021 53.050 -0.218 0.000 0.853 107 N CB -0.567 37.630 38.487 -0.484 0.000 1.008 107 N HN 0.365 nan 8.380 nan 0.000 0.424 108 L N 0.342 121.424 121.223 -0.235 0.000 1.989 108 L HA -0.098 4.235 4.340 -0.011 0.000 0.211 108 L C 1.871 178.567 176.870 -0.289 0.000 1.071 108 L CA 1.511 56.217 54.840 -0.224 0.000 0.749 108 L CB -0.572 41.367 42.059 -0.200 0.000 0.890 108 L HN 0.210 nan 8.230 nan 0.000 0.431 109 I N -0.749 119.537 120.570 -0.472 0.000 2.179 109 I HA -0.319 3.845 4.170 -0.011 0.000 0.242 109 I C 2.548 178.450 176.117 -0.358 0.000 1.088 109 I CA 1.749 62.767 61.300 -0.470 0.000 1.357 109 I CB -1.412 36.196 38.000 -0.653 0.000 1.051 109 I HN 0.361 nan 8.210 nan 0.000 0.409 110 F N 2.472 122.135 119.950 -0.478 0.000 2.095 110 F HA -0.320 4.200 4.527 -0.012 0.000 0.298 110 F C 2.929 178.620 175.800 -0.183 0.000 1.104 110 F CA 2.230 60.006 58.000 -0.373 0.000 1.232 110 F CB -0.195 38.645 39.000 -0.266 0.000 0.987 110 F HN 0.167 nan 8.300 nan 0.000 0.475 111 S N 0.325 115.893 115.700 -0.220 0.000 2.400 111 S HA -0.230 4.233 4.470 -0.011 0.000 0.232 111 S C 1.896 176.339 174.600 -0.260 0.000 1.025 111 S CA 1.255 59.309 58.200 -0.244 0.000 0.993 111 S CB -0.727 62.411 63.200 -0.102 0.000 0.808 111 S HN 0.563 nan 8.310 nan 0.000 0.478 112 R N 1.661 122.017 120.500 -0.240 0.000 2.334 112 R HA 0.209 4.542 4.340 -0.011 0.000 0.220 112 R C 0.226 176.417 176.300 -0.182 0.000 0.917 112 R CA 0.403 56.391 56.100 -0.186 0.000 1.073 112 R CB 0.202 30.404 30.300 -0.163 0.000 1.056 112 R HN 0.633 nan 8.270 nan 0.000 0.506 113 S N -0.068 115.489 115.700 -0.238 0.000 2.549 113 S HA 0.361 4.825 4.470 -0.011 0.000 0.297 113 S C -0.707 173.876 174.600 -0.029 0.000 1.115 113 S CA -1.085 57.041 58.200 -0.124 0.000 1.059 113 S CB 2.244 65.325 63.200 -0.198 0.000 1.046 113 S HN -0.123 nan 8.310 nan 0.000 0.506 114 D N 0.677 121.126 120.400 0.082 0.000 2.177 114 D HA 0.588 5.221 4.640 -0.011 0.000 0.247 114 D C 1.162 177.543 176.300 0.135 0.000 1.063 114 D CA 0.677 54.719 54.000 0.069 0.000 0.867 114 D CB 1.043 41.861 40.800 0.031 0.000 1.168 114 D HN 1.022 nan 8.370 nan 0.000 0.445 115 G N 1.017 109.854 108.800 0.061 0.000 2.143 115 G HA2 -0.250 3.703 3.960 -0.011 0.000 0.249 115 G HA3 -0.250 3.703 3.960 -0.011 0.000 0.249 115 G C -0.444 174.410 174.900 -0.077 0.000 0.981 115 G CA -0.376 44.709 45.100 -0.026 0.000 0.665 115 G HN 0.397 nan 8.290 nan 0.000 0.528 116 W N 0.356 121.681 121.300 0.041 0.000 2.551 116 W HA 0.784 5.437 4.660 -0.012 0.000 0.330 116 W C 0.251 176.967 176.519 0.329 0.000 1.063 116 W CA 0.035 57.495 57.345 0.192 0.000 1.222 116 W CB 1.942 31.543 29.460 0.235 0.000 1.349 116 W HN 0.602 nan 8.180 nan 0.000 0.536 117 A N 1.814 125.044 122.820 0.683 0.000 2.479 117 A HA 0.892 5.205 4.320 -0.011 0.000 0.296 117 A C -0.770 177.095 177.584 0.467 0.000 1.121 117 A CA -0.664 51.711 52.037 0.563 0.000 0.743 117 A CB 1.589 20.752 19.000 0.272 0.000 1.323 117 A HN 0.650 nan 8.150 nan 0.000 0.415 118 S N -0.416 115.402 115.700 0.198 0.000 2.564 118 S HA 0.871 5.334 4.470 -0.011 0.000 0.274 118 S C -0.719 173.817 174.600 -0.106 0.000 1.124 118 S CA 0.032 58.145 58.200 -0.145 0.000 0.869 118 S CB 1.622 64.420 63.200 -0.670 0.000 1.105 118 S HN 1.881 nan 8.310 nan 0.000 0.472 119 T N -0.617 113.844 114.554 -0.155 0.000 2.952 119 T HA 0.595 4.939 4.350 -0.011 0.000 0.305 119 T C -1.204 173.382 174.700 -0.191 0.000 1.064 119 T CA -0.938 61.083 62.100 -0.133 0.000 1.008 119 T CB 1.285 70.088 68.868 -0.108 0.000 1.078 119 T HN 0.680 nan 8.240 nan 0.000 0.459 120 K N 2.707 123.006 120.400 -0.168 0.000 2.227 120 K HA 0.489 4.802 4.320 -0.011 0.000 0.280 120 K C 1.047 177.525 176.600 -0.204 0.000 1.041 120 K CA -0.613 55.567 56.287 -0.179 0.000 0.905 120 K CB 1.132 33.547 32.500 -0.142 0.000 1.068 120 K HN 0.886 nan 8.250 nan 0.000 0.470 121 T N -1.347 113.057 114.554 -0.249 0.000 2.698 121 T HA -0.005 4.338 4.350 -0.011 0.000 0.295 121 T C 1.346 175.923 174.700 -0.206 0.000 1.007 121 T CA -0.487 61.446 62.100 -0.278 0.000 0.980 121 T CB 0.878 69.553 68.868 -0.322 0.000 1.036 121 T HN 0.708 nan 8.240 nan 0.000 0.526 122 E N 0.081 120.138 120.200 -0.239 0.000 2.108 122 E HA -0.292 4.051 4.350 -0.011 0.000 0.203 122 E C 1.199 177.583 176.600 -0.359 0.000 1.022 122 E CA 1.720 57.926 56.400 -0.324 0.000 0.823 122 E CB -0.210 29.224 29.700 -0.442 0.000 0.744 122 E HN 0.711 nan 8.360 nan 0.000 0.456 123 H N -1.764 117.265 119.070 -0.069 0.000 2.519 123 H HA 0.204 4.753 4.556 -0.011 0.000 0.289 123 H C 1.138 176.425 175.328 -0.069 0.000 1.040 123 H CA 0.700 56.716 56.048 -0.053 0.000 1.165 123 H CB 0.944 30.690 29.762 -0.027 0.000 1.462 123 H HN 0.447 nan 8.280 nan 0.000 0.555 124 G N 1.700 110.483 108.800 -0.028 0.000 2.176 124 G HA2 -0.294 3.659 3.960 -0.011 0.000 0.253 124 G HA3 -0.294 3.659 3.960 -0.011 0.000 0.253 124 G C 0.485 175.322 174.900 -0.105 0.000 0.979 124 G CA 0.303 45.354 45.100 -0.081 0.000 0.641 124 G HN 0.507 nan 8.290 nan 0.000 0.530 125 I N 1.658 122.201 120.570 -0.044 0.000 2.474 125 I HA 0.626 4.789 4.170 -0.011 0.000 0.287 125 I C 0.311 176.409 176.117 -0.033 0.000 1.048 125 I CA -0.116 61.173 61.300 -0.019 0.000 1.383 125 I CB 1.051 39.101 38.000 0.084 0.000 1.412 125 I HN 0.025 nan 8.210 nan 0.000 0.531 126 T N 7.221 121.725 114.554 -0.082 0.000 2.780 126 T HA 0.297 4.640 4.350 -0.011 0.000 0.294 126 T C -0.706 173.928 174.700 -0.110 0.000 0.949 126 T CA 0.199 62.167 62.100 -0.220 0.000 1.074 126 T CB -0.008 68.596 68.868 -0.441 0.000 0.910 126 T HN 0.311 nan 8.240 nan 0.000 0.501 127 Y N 2.738 122.836 120.300 -0.336 0.000 2.341 127 Y HA 0.373 4.917 4.550 -0.011 0.000 0.340 127 Y C -0.145 175.593 175.900 -0.270 0.000 0.997 127 Y CA -1.889 56.098 58.100 -0.188 0.000 1.149 127 Y CB 0.263 38.682 38.460 -0.067 0.000 1.171 127 Y HN 0.552 nan 8.280 nan 0.000 0.494 128 Y N 1.764 122.172 120.300 0.179 0.000 2.323 128 Y HA 0.436 4.980 4.550 -0.011 0.000 0.331 128 Y C 0.307 176.445 175.900 0.397 0.000 1.092 128 Y CA -0.678 57.579 58.100 0.262 0.000 1.150 128 Y CB 1.134 39.722 38.460 0.214 0.000 1.200 128 Y HN 0.473 nan 8.280 nan 0.000 0.472 129 E N 1.339 121.856 120.200 0.528 0.000 2.248 129 E HA 0.576 4.919 4.350 -0.011 0.000 0.267 129 E C -1.049 175.566 176.600 0.026 0.000 0.877 129 E CA -0.666 55.885 56.400 0.252 0.000 0.759 129 E CB 2.502 32.297 29.700 0.157 0.000 1.182 129 E HN 0.542 nan 8.360 nan 0.000 0.418 130 S N 0.740 116.267 115.700 -0.289 0.000 2.811 130 S HA 0.148 4.611 4.470 -0.011 0.000 0.311 130 S C 0.742 175.148 174.600 -0.324 0.000 1.152 130 S CA -0.543 57.307 58.200 -0.584 0.000 0.864 130 S CB 1.592 64.019 63.200 -1.289 0.000 1.226 130 S HN 0.694 nan 8.310 nan 0.000 0.541 131 E N -0.115 119.884 120.200 -0.334 0.000 2.051 131 E HA -0.153 4.191 4.350 -0.011 0.000 0.192 131 E C 0.439 176.737 176.600 -0.503 0.000 0.991 131 E CA 1.466 57.639 56.400 -0.379 0.000 0.799 131 E CB -0.059 29.415 29.700 -0.377 0.000 0.748 131 E HN 0.591 nan 8.360 nan 0.000 0.449 132 H N -1.373 117.628 119.070 -0.115 0.000 2.785 132 H HA 0.275 4.824 4.556 -0.011 0.000 0.268 132 H C -0.582 174.693 175.328 -0.088 0.000 1.153 132 H CA 0.172 56.115 56.048 -0.175 0.000 1.111 132 H CB 1.118 30.689 29.762 -0.320 0.000 1.633 132 H HN -0.029 nan 8.280 nan 0.000 0.576 133 T N 1.435 116.042 114.554 0.089 0.000 2.921 133 T HA 0.288 4.631 4.350 -0.011 0.000 0.297 133 T C -0.552 174.242 174.700 0.156 0.000 1.013 133 T CA -0.846 61.391 62.100 0.228 0.000 0.990 133 T CB 2.619 71.673 68.868 0.310 0.000 1.023 133 T HN 0.039 nan 8.240 nan 0.000 0.447 134 D N 1.789 122.331 120.400 0.236 0.000 2.498 134 D HA 0.588 5.221 4.640 -0.011 0.000 0.247 134 D C -0.913 175.548 176.300 0.269 0.000 1.070 134 D CA -0.360 53.782 54.000 0.236 0.000 0.842 134 D CB 2.796 43.669 40.800 0.122 0.000 1.361 134 D HN 0.224 nan 8.370 nan 0.000 0.484 135 V N 1.372 121.477 119.914 0.320 0.000 2.638 135 V HA 0.471 4.584 4.120 -0.011 0.000 0.306 135 V C -0.139 176.063 176.094 0.181 0.000 1.052 135 V CA -0.622 61.816 62.300 0.231 0.000 0.885 135 V CB 1.875 33.820 31.823 0.202 0.000 0.999 135 V HN 0.719 nan 8.190 nan 0.000 0.424 136 S N 4.837 120.562 115.700 0.041 0.000 2.599 136 S HA 0.780 5.244 4.470 -0.011 0.000 0.294 136 S C -0.979 173.634 174.600 0.023 0.000 1.094 136 S CA -0.841 57.365 58.200 0.010 0.000 0.931 136 S CB 2.249 65.328 63.200 -0.202 0.000 1.093 136 S HN 0.443 nan 8.310 nan 0.000 0.488 137 I N 2.557 123.152 120.570 0.042 0.000 2.557 137 I HA 0.321 4.484 4.170 -0.011 0.000 0.277 137 I C -1.992 174.064 176.117 -0.100 0.000 1.106 137 I CA -2.314 58.969 61.300 -0.028 0.000 1.180 137 I CB 0.406 38.444 38.000 0.063 0.000 1.392 137 I HN 0.504 nan 8.210 nan 0.000 0.506 138 P HA 0.048 nan 4.420 nan 0.000 0.223 138 P C 0.421 177.551 177.300 -0.283 0.000 1.151 138 P CA 0.866 63.890 63.100 -0.127 0.000 0.787 138 P CB 0.916 32.661 31.700 0.076 0.000 0.788 139 A N -1.073 121.367 122.820 -0.633 0.000 2.606 139 A HA 0.561 4.875 4.320 -0.011 0.000 0.293 139 A C -2.452 174.833 177.584 -0.499 0.000 1.082 139 A CA -1.190 50.535 52.037 -0.520 0.000 0.685 139 A CB 0.615 19.320 19.000 -0.491 0.000 1.284 139 A HN -0.293 nan 8.150 nan 0.000 0.408 140 P HA -0.038 nan 4.420 nan 0.000 0.226 140 P C 0.445 177.631 177.300 -0.190 0.000 1.153 140 P CA 1.403 64.352 63.100 -0.251 0.000 0.777 140 P CB -0.085 31.445 31.700 -0.283 0.000 0.794 141 H N -2.359 116.678 119.070 -0.054 0.000 2.551 141 H HA 0.237 4.786 4.556 -0.011 0.000 0.271 141 H C 0.273 175.762 175.328 0.268 0.000 0.984 141 H CA -0.449 55.640 56.048 0.067 0.000 1.164 141 H CB -0.146 29.712 29.762 0.159 0.000 1.437 141 H HN 0.198 nan 8.280 nan 0.000 0.550 142 F N -0.866 119.229 119.950 0.241 0.000 2.645 142 F HA 0.641 5.161 4.527 -0.011 0.000 0.310 142 F C -0.917 174.881 175.800 -0.004 0.000 1.102 142 F CA -1.542 56.520 58.000 0.103 0.000 0.952 142 F CB 1.365 40.217 39.000 -0.248 0.000 1.326 142 F HN -0.185 nan 8.300 nan 0.000 0.456 143 S N 0.126 115.829 115.700 0.004 0.000 2.542 143 S HA 0.831 5.294 4.470 -0.011 0.000 0.293 143 S C -1.432 173.072 174.600 -0.159 0.000 1.089 143 S CA -0.712 57.394 58.200 -0.157 0.000 0.961 143 S CB 1.400 64.355 63.200 -0.408 0.000 1.062 143 S HN 0.950 nan 8.310 nan 0.000 0.483 144 C N 2.329 121.606 119.300 -0.039 0.000 2.369 144 C HA 0.828 5.281 4.460 -0.011 0.000 0.322 144 C C -0.387 174.643 174.990 0.067 0.000 1.258 144 C CA -0.493 58.557 59.018 0.053 0.000 1.487 144 C CB 0.667 28.478 27.740 0.118 0.000 2.165 144 C HN 0.794 nan 8.230 nan 0.000 0.483 145 V N 4.631 124.620 119.914 0.125 0.000 2.656 145 V HA 0.603 4.716 4.120 -0.011 0.000 0.307 145 V C -0.486 175.736 176.094 0.213 0.000 1.051 145 V CA -0.349 62.045 62.300 0.156 0.000 0.893 145 V CB 1.843 33.751 31.823 0.141 0.000 0.999 145 V HN 0.752 nan 8.190 nan 0.000 0.426 146 I N 4.951 125.657 120.570 0.226 0.000 2.478 146 I HA 0.517 4.680 4.170 -0.011 0.000 0.287 146 I C -1.257 175.054 176.117 0.324 0.000 1.042 146 I CA -0.317 61.132 61.300 0.248 0.000 1.067 146 I CB 1.843 39.932 38.000 0.148 0.000 1.233 146 I HN 0.577 nan 8.210 nan 0.000 0.431 147 F N 5.494 125.578 119.950 0.225 0.000 2.563 147 F HA 0.908 5.428 4.527 -0.012 0.000 0.316 147 F C 0.263 176.245 175.800 0.303 0.000 1.076 147 F CA 0.127 58.255 58.000 0.213 0.000 0.921 147 F CB 2.037 41.115 39.000 0.130 0.000 1.209 147 F HN 0.621 nan 8.300 nan 0.000 0.462 148 G N 2.020 110.361 108.800 -0.766 0.000 2.247 148 G HA2 0.236 4.189 3.960 -0.011 0.000 0.229 148 G HA3 0.236 4.189 3.960 -0.011 0.000 0.229 148 G C -0.831 173.904 174.900 -0.275 0.000 1.345 148 G CA -0.365 44.436 45.100 -0.499 0.000 1.100 148 G HN 1.325 nan 8.290 nan 0.000 0.473 149 S N -0.524 115.112 115.700 -0.108 0.000 2.617 149 S HA 0.441 4.905 4.470 -0.011 0.000 0.255 149 S C 1.965 176.572 174.600 0.012 0.000 1.318 149 S CA 1.250 59.431 58.200 -0.032 0.000 0.978 149 S CB 1.111 64.296 63.200 -0.024 0.000 0.961 149 S HN 2.277 nan 8.310 nan 0.000 0.582 150 S N -0.224 115.492 115.700 0.027 0.000 2.515 150 S HA 0.077 4.540 4.470 -0.011 0.000 0.231 150 S C 1.053 175.647 174.600 -0.011 0.000 0.987 150 S CA 0.274 58.478 58.200 0.007 0.000 0.936 150 S CB -0.362 62.841 63.200 0.005 0.000 0.766 150 S HN 0.602 nan 8.310 nan 0.000 0.528 151 K N 2.059 122.448 120.400 -0.019 0.000 2.417 151 K HA 0.199 4.512 4.320 -0.011 0.000 0.196 151 K C 0.844 177.414 176.600 -0.051 0.000 1.023 151 K CA -0.287 55.980 56.287 -0.034 0.000 1.122 151 K CB -0.141 32.336 32.500 -0.038 0.000 0.850 151 K HN 0.741 nan 8.250 nan 0.000 0.521 152 R N 0.640 121.115 120.500 -0.040 0.000 2.738 152 R HA 0.114 4.447 4.340 -0.011 0.000 0.268 152 R C -0.105 176.165 176.300 -0.050 0.000 1.062 152 R CA -0.303 55.770 56.100 -0.046 0.000 1.158 152 R CB 0.357 30.653 30.300 -0.007 0.000 1.046 152 R HN 0.019 nan 8.270 nan 0.000 0.493 153 E N 1.552 121.707 120.200 -0.076 0.000 2.413 153 E HA -0.027 4.316 4.350 -0.011 0.000 0.263 153 E C -0.430 176.159 176.600 -0.018 0.000 1.015 153 E CA -0.241 56.116 56.400 -0.071 0.000 0.916 153 E CB 0.671 30.303 29.700 -0.114 0.000 0.947 153 E HN 0.381 nan 8.360 nan 0.000 0.440 154 R N 3.597 124.095 120.500 -0.004 0.000 2.522 154 R HA -0.044 4.290 4.340 -0.011 0.000 0.284 154 R C 1.142 177.461 176.300 0.031 0.000 1.032 154 R CA -0.388 55.731 56.100 0.031 0.000 1.049 154 R CB 0.305 30.632 30.300 0.045 0.000 0.956 154 R HN 0.673 nan 8.270 nan 0.000 0.422 155 M N 2.645 122.257 119.600 0.019 0.000 2.089 155 M HA -0.275 4.198 4.480 -0.011 0.000 0.257 155 M C 2.156 178.448 176.300 -0.014 0.000 1.071 155 M CA 2.054 57.308 55.300 -0.078 0.000 1.096 155 M CB -0.720 31.663 32.600 -0.361 0.000 1.330 155 M HN 0.667 nan 8.290 nan 0.000 0.403 156 S N -0.612 115.170 115.700 0.138 0.000 2.374 156 S HA -0.253 4.210 4.470 -0.011 0.000 0.227 156 S C 2.069 176.736 174.600 0.112 0.000 1.037 156 S CA 2.095 60.417 58.200 0.203 0.000 1.024 156 S CB -0.406 62.926 63.200 0.221 0.000 0.861 156 S HN 0.639 nan 8.310 nan 0.000 0.456 157 K N 0.144 120.587 120.400 0.072 0.000 2.057 157 K HA -0.012 4.301 4.320 -0.011 0.000 0.206 157 K C 2.376 179.002 176.600 0.044 0.000 1.050 157 K CA 1.426 57.740 56.287 0.045 0.000 0.935 157 K CB -0.314 32.195 32.500 0.016 0.000 0.715 157 K HN 0.478 nan 8.250 nan 0.000 0.439 158 M N 0.766 120.391 119.600 0.041 0.000 2.080 158 M HA -0.183 4.290 4.480 -0.011 0.000 0.260 158 M C 1.697 178.053 176.300 0.093 0.000 1.068 158 M CA 1.584 56.922 55.300 0.063 0.000 1.109 158 M CB -0.036 32.606 32.600 0.071 0.000 1.342 158 M HN 0.204 nan 8.290 nan 0.000 0.405 159 L N -0.118 121.162 121.223 0.094 0.000 2.201 159 L HA -0.152 4.181 4.340 -0.011 0.000 0.212 159 L C 2.622 179.565 176.870 0.122 0.000 1.105 159 L CA 1.298 56.216 54.840 0.129 0.000 0.775 159 L CB -0.809 41.330 42.059 0.133 0.000 0.913 159 L HN 0.512 nan 8.230 nan 0.000 0.440 160 S N -0.290 115.467 115.700 0.096 0.000 2.442 160 S HA -0.155 4.308 4.470 -0.011 0.000 0.236 160 S C 1.902 176.539 174.600 0.063 0.000 1.007 160 S CA 0.556 58.801 58.200 0.076 0.000 0.965 160 S CB -0.325 62.912 63.200 0.061 0.000 0.773 160 S HN 0.428 nan 8.310 nan 0.000 0.504 161 R N 0.502 121.041 120.500 0.065 0.000 2.307 161 R HA 0.268 4.601 4.340 -0.011 0.000 0.199 161 R C 1.662 177.984 176.300 0.037 0.000 1.000 161 R CA 0.394 56.522 56.100 0.046 0.000 1.023 161 R CB -0.454 29.875 30.300 0.048 0.000 0.908 161 R HN 0.471 nan 8.270 nan 0.000 0.473 162 L N -0.270 120.995 121.223 0.071 0.000 2.201 162 L HA -0.111 4.222 4.340 -0.011 0.000 0.212 162 L C 1.990 178.886 176.870 0.044 0.000 1.105 162 L CA 0.887 55.767 54.840 0.067 0.000 0.775 162 L CB -0.140 42.014 42.059 0.158 0.000 0.913 162 L HN -0.012 nan 8.230 nan 0.000 0.440 163 V N -1.120 118.822 119.914 0.046 0.000 2.795 163 V HA -0.015 4.098 4.120 -0.011 0.000 0.243 163 V C 0.182 176.286 176.094 0.017 0.000 1.069 163 V CA 0.859 63.178 62.300 0.032 0.000 1.089 163 V CB -0.162 31.682 31.823 0.036 0.000 0.756 163 V HN 0.414 nan 8.190 nan 0.000 0.471 164 N N 0.884 119.595 118.700 0.018 0.000 2.841 164 N HA 0.306 5.039 4.740 -0.011 0.000 0.257 164 N C -2.918 172.596 175.510 0.006 0.000 1.396 164 N CA -0.976 52.080 53.050 0.010 0.000 0.823 164 N CB 1.518 40.013 38.487 0.015 0.000 1.162 164 N HN 0.293 nan 8.380 nan 0.000 0.503 165 P HA 0.115 nan 4.420 nan 0.000 0.272 165 P C -0.410 176.886 177.300 -0.007 0.000 1.223 165 P CA -0.056 63.033 63.100 -0.018 0.000 0.784 165 P CB 1.073 32.741 31.700 -0.053 0.000 0.923 166 D N 1.385 121.788 120.400 0.006 0.000 2.371 166 D HA 0.165 4.798 4.640 -0.011 0.000 0.242 166 D C 0.478 176.775 176.300 -0.004 0.000 1.218 166 D CA 0.217 54.227 54.000 0.018 0.000 0.945 166 D CB 0.384 41.218 40.800 0.057 0.000 1.137 166 D HN 0.248 nan 8.370 nan 0.000 0.464 167 R N 1.033 121.531 120.500 -0.003 0.000 2.651 167 R HA 0.276 4.609 4.340 -0.011 0.000 0.282 167 R C -2.043 174.235 176.300 -0.036 0.000 1.565 167 R CA -1.218 54.866 56.100 -0.027 0.000 1.661 167 R CB 1.100 31.385 30.300 -0.025 0.000 1.189 167 R HN 0.293 nan 8.270 nan 0.000 0.621 168 P HA -0.006 nan 4.420 nan 0.000 0.272 168 P C -0.822 176.378 177.300 -0.167 0.000 1.223 168 P CA -0.164 62.870 63.100 -0.111 0.000 0.784 168 P CB 0.935 32.498 31.700 -0.230 0.000 0.923 169 Q N 1.218 120.919 119.800 -0.164 0.000 2.340 169 Q HA 0.512 4.845 4.340 -0.011 0.000 0.259 169 Q C -0.663 175.156 176.000 -0.301 0.000 0.964 169 Q CA -0.612 55.089 55.803 -0.170 0.000 0.900 169 Q CB 1.286 29.973 28.738 -0.085 0.000 1.228 169 Q HN 0.296 nan 8.270 nan 0.000 0.449 170 L N 3.782 124.788 121.223 -0.361 0.000 2.370 170 L HA 0.619 4.952 4.340 -0.011 0.000 0.266 170 L C -2.231 174.384 176.870 -0.426 0.000 1.002 170 L CA -2.238 52.264 54.840 -0.563 0.000 0.818 170 L CB 1.477 43.245 42.059 -0.486 0.000 1.325 170 L HN 0.497 nan 8.230 nan 0.000 0.418 171 P HA 0.225 nan 4.420 nan 0.000 0.272 171 P C -2.237 175.024 177.300 -0.065 0.000 1.230 171 P CA -1.157 61.789 63.100 -0.257 0.000 0.788 171 P CB 0.150 31.718 31.700 -0.220 0.000 0.949 172 P HA -0.121 nan 4.420 nan 0.000 0.215 172 P C 1.700 178.987 177.300 -0.021 0.000 1.157 172 P CA 1.615 64.697 63.100 -0.030 0.000 0.868 172 P CB -0.032 31.646 31.700 -0.037 0.000 0.788 173 R N -1.574 118.907 120.500 -0.031 0.000 2.115 173 R HA -0.086 4.247 4.340 -0.011 0.000 0.226 173 R C 2.213 178.503 176.300 -0.017 0.000 1.100 173 R CA 0.892 56.899 56.100 -0.156 0.000 0.980 173 R CB -0.866 29.129 30.300 -0.509 0.000 0.875 173 R HN 0.071 nan 8.270 nan 0.000 0.445 174 F N 1.846 121.856 119.950 0.101 0.000 2.095 174 F HA -0.230 4.290 4.527 -0.012 0.000 0.298 174 F C 2.191 177.969 175.800 -0.037 0.000 1.104 174 F CA 1.640 59.727 58.000 0.145 0.000 1.232 174 F CB 0.096 39.147 39.000 0.085 0.000 0.987 174 F HN 0.052 nan 8.300 nan 0.000 0.475 175 E N 0.462 120.773 120.200 0.185 0.000 2.051 175 E HA -0.273 4.070 4.350 -0.011 0.000 0.192 175 E C 2.180 178.741 176.600 -0.064 0.000 0.991 175 E CA 1.286 57.717 56.400 0.051 0.000 0.799 175 E CB -0.558 29.145 29.700 0.004 0.000 0.748 175 E HN 0.449 nan 8.360 nan 0.000 0.449 176 K N 0.794 121.148 120.400 -0.078 0.000 2.044 176 K HA -0.193 4.120 4.320 -0.011 0.000 0.210 176 K C 1.898 178.399 176.600 -0.165 0.000 1.049 176 K CA 1.406 57.627 56.287 -0.110 0.000 0.927 176 K CB 0.129 32.564 32.500 -0.109 0.000 0.713 176 K HN -0.056 nan 8.250 nan 0.000 0.443 177 E N 0.369 120.434 120.200 -0.225 0.000 2.110 177 E HA -0.184 4.159 4.350 -0.011 0.000 0.193 177 E C 2.176 178.395 176.600 -0.636 0.000 0.988 177 E CA 1.093 57.306 56.400 -0.310 0.000 0.804 177 E CB -0.583 28.970 29.700 -0.244 0.000 0.745 177 E HN 0.418 nan 8.360 nan 0.000 0.458 178 C N 1.379 120.240 119.300 -0.732 0.000 2.446 178 C HA -0.010 4.443 4.460 -0.011 0.000 0.279 178 C C 1.466 176.318 174.990 -0.230 0.000 1.366 178 C CA 0.646 59.243 59.018 -0.701 0.000 1.763 178 C CB -1.070 26.491 27.740 -0.298 0.000 1.929 178 C HN 0.388 nan 8.230 nan 0.000 0.509 179 T N -0.516 113.940 114.554 -0.162 0.000 2.918 179 T HA 0.303 4.646 4.350 -0.011 0.000 0.302 179 T C 0.369 175.048 174.700 -0.036 0.000 1.045 179 T CA 0.008 62.065 62.100 -0.072 0.000 1.114 179 T CB 0.533 69.362 68.868 -0.064 0.000 0.965 179 T HN 0.409 nan 8.240 nan 0.000 0.540 180 S N 0.411 116.108 115.700 -0.004 0.000 3.436 180 S HA -0.163 4.300 4.470 -0.011 0.000 0.393 180 S C 0.241 174.870 174.600 0.050 0.000 0.914 180 S CA 0.612 58.822 58.200 0.017 0.000 1.317 180 S CB -1.511 61.691 63.200 0.002 0.000 0.920 180 S HN 0.986 nan 8.310 nan 0.000 0.564 181 E N 0.581 120.838 120.200 0.096 0.000 2.652 181 E HA 0.229 4.572 4.350 -0.011 0.000 0.255 181 E C 1.427 178.096 176.600 0.115 0.000 0.952 181 E CA 1.185 57.683 56.400 0.163 0.000 0.947 181 E CB -0.227 29.613 29.700 0.234 0.000 0.912 181 E HN 0.877 nan 8.360 nan 0.000 0.489 182 G N 3.108 111.979 108.800 0.118 0.000 2.307 182 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.210 182 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.210 182 G C 1.062 175.994 174.900 0.053 0.000 1.005 182 G CA 0.309 45.452 45.100 0.072 0.000 0.634 182 G HN 0.586 nan 8.290 nan 0.000 0.496 183 T N 0.761 115.345 114.554 0.050 0.000 2.668 183 T HA 0.193 4.536 4.350 -0.011 0.000 0.262 183 T C 1.597 176.315 174.700 0.031 0.000 1.045 183 T CA 1.787 63.903 62.100 0.027 0.000 1.152 183 T CB -0.259 68.615 68.868 0.010 0.000 0.864 183 T HN 0.908 nan 8.240 nan 0.000 0.419 184 S N 0.680 116.413 115.700 0.056 0.000 2.586 184 S HA 0.171 4.634 4.470 -0.011 0.000 0.274 184 S C 0.423 175.065 174.600 0.070 0.000 1.281 184 S CA -0.606 57.632 58.200 0.063 0.000 1.035 184 S CB 0.843 64.094 63.200 0.085 0.000 0.962 184 S HN 0.375 nan 8.310 nan 0.000 0.512 185 Q N 1.865 121.681 119.800 0.026 0.000 2.159 185 Q HA 0.166 4.499 4.340 -0.011 0.000 0.217 185 Q C -0.479 175.498 176.000 -0.038 0.000 0.818 185 Q CA -0.089 55.705 55.803 -0.017 0.000 1.008 185 Q CB 0.907 29.626 28.738 -0.030 0.000 1.148 185 Q HN 0.568 nan 8.270 nan 0.000 0.491 186 T N 1.275 115.840 114.554 0.018 0.000 2.780 186 T HA 0.240 4.583 4.350 -0.011 0.000 0.294 186 T C 0.117 174.818 174.700 0.001 0.000 0.949 186 T CA -0.229 61.895 62.100 0.040 0.000 1.074 186 T CB 1.571 70.492 68.868 0.088 0.000 0.910 186 T HN -0.106 nan 8.240 nan 0.000 0.501 187 V N 3.218 123.073 119.914 -0.097 0.000 2.508 187 V HA 0.545 4.658 4.120 -0.011 0.000 0.281 187 V C 0.497 176.599 176.094 0.013 0.000 1.041 187 V CA -0.525 61.659 62.300 -0.194 0.000 1.016 187 V CB 0.543 32.148 31.823 -0.364 0.000 0.984 187 V HN 1.053 nan 8.190 nan 0.000 0.478 188 A N 6.337 129.174 122.820 0.028 0.000 2.355 188 A HA 0.895 5.208 4.320 -0.011 0.000 0.317 188 A C -1.026 176.636 177.584 0.130 0.000 1.094 188 A CA -0.574 51.467 52.037 0.006 0.000 0.764 188 A CB 1.136 20.069 19.000 -0.112 0.000 1.230 188 A HN 0.764 nan 8.150 nan 0.000 0.448 189 L N 1.879 123.151 121.223 0.081 0.000 2.385 189 L HA 0.478 4.811 4.340 -0.011 0.000 0.273 189 L C -1.479 175.517 176.870 0.210 0.000 0.990 189 L CA -0.692 54.266 54.840 0.196 0.000 0.821 189 L CB 2.191 44.220 42.059 -0.051 0.000 1.279 189 L HN 0.779 nan 8.230 nan 0.000 0.412 190 Y N 4.487 124.833 120.300 0.077 0.000 2.326 190 Y HA 0.626 5.169 4.550 -0.012 0.000 0.331 190 Y C -1.007 174.832 175.900 -0.102 0.000 0.962 190 Y CA -1.109 56.943 58.100 -0.081 0.000 1.167 190 Y CB 1.167 39.470 38.460 -0.261 0.000 1.148 190 Y HN 0.369 nan 8.280 nan 0.000 0.463 191 I N 7.077 127.333 120.570 -0.522 0.000 2.382 191 I HA 0.318 4.481 4.170 -0.011 0.000 0.286 191 I C 0.838 176.585 176.117 -0.617 0.000 1.002 191 I CA -0.530 60.461 61.300 -0.516 0.000 1.135 191 I CB 1.901 39.618 38.000 -0.472 0.000 1.288 191 I HN 0.520 nan 8.210 nan 0.000 0.448 192 K N 2.986 123.047 120.400 -0.565 0.000 2.057 192 K HA -0.020 4.293 4.320 -0.011 0.000 0.207 192 K C 0.756 177.225 176.600 -0.218 0.000 1.049 192 K CA 1.267 57.296 56.287 -0.430 0.000 0.931 192 K CB 0.072 32.400 32.500 -0.287 0.000 0.714 192 K HN 0.479 nan 8.250 nan 0.000 0.440 193 N N -0.493 118.114 118.700 -0.155 0.000 2.626 193 N HA 0.088 4.821 4.740 -0.011 0.000 0.242 193 N C 0.308 175.856 175.510 0.064 0.000 1.005 193 N CA -0.071 52.971 53.050 -0.013 0.000 0.905 193 N CB 1.492 40.005 38.487 0.042 0.000 1.128 193 N HN 0.244 nan 8.380 nan 0.000 0.512 194 G N 1.921 110.746 108.800 0.041 0.000 2.432 194 G HA2 -0.203 3.750 3.960 -0.011 0.000 0.219 194 G HA3 -0.203 3.750 3.960 -0.011 0.000 0.219 194 G C 1.328 176.319 174.900 0.152 0.000 1.135 194 G CA 1.039 46.186 45.100 0.077 0.000 0.767 194 G HN 0.579 nan 8.290 nan 0.000 0.550 195 G N 0.433 109.311 108.800 0.129 0.000 2.514 195 G HA2 -0.280 3.673 3.960 -0.011 0.000 0.217 195 G HA3 -0.280 3.673 3.960 -0.011 0.000 0.217 195 G C 1.463 176.419 174.900 0.094 0.000 1.198 195 G CA 1.360 46.512 45.100 0.086 0.000 0.780 195 G HN 0.519 nan 8.290 nan 0.000 0.565 196 H N -0.941 118.171 119.070 0.071 0.000 2.325 196 H HA -0.125 4.424 4.556 -0.012 0.000 0.293 196 H C 2.090 177.470 175.328 0.088 0.000 1.106 196 H CA 1.932 58.024 56.048 0.073 0.000 1.247 196 H CB -0.380 29.430 29.762 0.079 0.000 1.359 196 H HN 0.375 nan 8.280 nan 0.000 0.488 197 F N 0.092 120.105 119.950 0.105 0.000 2.259 197 F HA -0.111 4.409 4.527 -0.012 0.000 0.298 197 F C 1.978 177.786 175.800 0.013 0.000 1.088 197 F CA 0.634 58.654 58.000 0.034 0.000 1.358 197 F CB 0.012 39.014 39.000 0.003 0.000 1.040 197 F HN 0.078 nan 8.300 nan 0.000 0.505 198 I N 0.145 120.790 120.570 0.125 0.000 2.286 198 I HA -0.215 3.948 4.170 -0.011 0.000 0.245 198 I C 2.609 178.710 176.117 -0.026 0.000 1.104 198 I CA 1.929 63.251 61.300 0.037 0.000 1.397 198 I CB -1.853 36.187 38.000 0.067 0.000 1.072 198 I HN 0.251 nan 8.210 nan 0.000 0.417 199 T N -1.571 112.977 114.554 -0.009 0.000 2.951 199 T HA -0.173 4.170 4.350 -0.011 0.000 0.268 199 T C 1.900 176.582 174.700 -0.029 0.000 1.073 199 T CA 1.040 63.142 62.100 0.004 0.000 1.134 199 T CB -0.112 68.764 68.868 0.013 0.000 0.884 199 T HN 0.268 nan 8.240 nan 0.000 0.479 200 K N 0.212 120.556 120.400 -0.093 0.000 2.044 200 K HA 0.109 4.422 4.320 -0.011 0.000 0.204 200 K C 2.252 178.741 176.600 -0.184 0.000 1.049 200 K CA 0.871 57.077 56.287 -0.136 0.000 0.945 200 K CB -0.242 32.156 32.500 -0.169 0.000 0.724 200 K HN 0.328 nan 8.250 nan 0.000 0.440 201 L N 1.477 122.533 121.223 -0.278 0.000 1.988 201 L HA -0.069 4.264 4.340 -0.011 0.000 0.207 201 L C 2.043 178.830 176.870 -0.138 0.000 1.071 201 L CA 1.520 56.200 54.840 -0.266 0.000 0.744 201 L CB -0.538 41.296 42.059 -0.375 0.000 0.893 201 L HN 0.285 nan 8.230 nan 0.000 0.433 202 L N 0.111 121.279 121.223 -0.092 0.000 2.465 202 L HA 0.025 4.358 4.340 -0.011 0.000 0.224 202 L C 0.209 177.079 176.870 -0.001 0.000 1.145 202 L CA 0.817 55.637 54.840 -0.034 0.000 0.834 202 L CB -0.617 41.435 42.059 -0.011 0.000 0.944 202 L HN 0.674 nan 8.230 nan 0.000 0.451 203 N N -0.169 118.524 118.700 -0.011 0.000 2.643 203 N HA -0.265 4.468 4.740 -0.011 0.000 0.267 203 N C -0.797 174.759 175.510 0.078 0.000 1.158 203 N CA 0.497 53.546 53.050 -0.002 0.000 0.684 203 N CB -1.143 37.323 38.487 -0.034 0.000 0.879 203 N HN 0.369 nan 8.380 nan 0.000 0.553 204 F N 1.716 121.635 119.950 -0.052 0.000 2.708 204 F HA 0.362 4.883 4.527 -0.010 0.000 0.344 204 F C -2.195 173.577 175.800 -0.047 0.000 1.447 204 F CA -1.572 56.402 58.000 -0.043 0.000 1.140 204 F CB 1.314 40.292 39.000 -0.037 0.000 1.657 204 F HN -0.017 nan 8.300 nan 0.000 0.598 205 P HA 0.084 nan 4.420 nan 0.000 0.271 205 P C 0.107 177.398 177.300 -0.015 0.000 1.535 205 P CA 0.800 63.889 63.100 -0.020 0.000 0.820 205 P CB 0.214 31.879 31.700 -0.058 0.000 1.606 206 Q N -1.682 118.151 119.800 0.054 0.000 2.459 206 Q HA 0.181 4.514 4.340 -0.011 0.000 0.260 206 Q C 0.324 176.423 176.000 0.165 0.000 0.828 206 Q CA -0.327 55.519 55.803 0.071 0.000 0.987 206 Q CB 0.170 28.906 28.738 -0.004 0.000 1.216 206 Q HN 0.177 nan 8.270 nan 0.000 0.558 207 L N 1.828 123.250 121.223 0.332 0.000 2.436 207 L HA 0.219 4.552 4.340 -0.011 0.000 0.265 207 L C -0.402 176.489 176.870 0.036 0.000 1.168 207 L CA 0.064 54.998 54.840 0.156 0.000 0.815 207 L CB 0.795 42.852 42.059 -0.005 0.000 1.109 207 L HN 0.004 nan 8.230 nan 0.000 0.462 208 N N 2.834 121.527 118.700 -0.012 0.000 2.372 208 N HA 0.562 5.295 4.740 -0.011 0.000 0.291 208 N C -1.755 173.727 175.510 -0.047 0.000 1.024 208 N CA -0.365 52.657 53.050 -0.046 0.000 0.873 208 N CB 0.857 39.320 38.487 -0.040 0.000 1.206 208 N HN 0.448 nan 8.380 nan 0.000 0.486 209 L N 3.969 125.161 121.223 -0.050 0.000 2.349 209 L HA 0.531 4.865 4.340 -0.011 0.000 0.278 209 L C -1.949 174.913 176.870 -0.014 0.000 0.996 209 L CA -1.753 53.068 54.840 -0.031 0.000 0.825 209 L CB 2.130 44.174 42.059 -0.025 0.000 1.243 209 L HN 0.479 nan 8.230 nan 0.000 0.412 210 P HA 0.189 nan 4.420 nan 0.000 0.235 210 P C -0.780 176.532 177.300 0.020 0.000 1.765 210 P CA 0.159 63.265 63.100 0.010 0.000 1.034 210 P CB -0.030 31.674 31.700 0.008 0.000 1.984 211 L N 0.638 121.879 121.223 0.029 0.000 2.334 211 L HA 0.585 4.919 4.340 -0.011 0.000 0.276 211 L C 1.445 178.341 176.870 0.042 0.000 1.014 211 L CA -0.782 54.080 54.840 0.036 0.000 0.815 211 L CB 1.899 43.982 42.059 0.040 0.000 1.268 211 L HN 0.164 nan 8.230 nan 0.000 0.428 212 G N 1.097 109.919 108.800 0.036 0.000 2.580 212 G HA2 0.481 4.434 3.960 -0.011 0.000 0.225 212 G HA3 0.481 4.434 3.960 -0.011 0.000 0.225 212 G C -0.157 174.752 174.900 0.015 0.000 1.521 212 G CA -0.035 45.083 45.100 0.030 0.000 1.068 212 G HN 0.731 nan 8.290 nan 0.000 0.564 213 A N -0.760 122.069 122.820 0.015 0.000 2.388 213 A HA 0.569 4.882 4.320 -0.011 0.000 0.257 213 A C 0.014 177.603 177.584 0.009 0.000 1.095 213 A CA -0.066 51.957 52.037 -0.023 0.000 0.791 213 A CB 0.405 19.446 19.000 0.067 0.000 1.029 213 A HN 0.677 nan 8.150 nan 0.000 0.489 214 M N 1.811 121.374 119.600 -0.062 0.000 2.383 214 M HA 0.470 4.943 4.480 -0.011 0.000 0.325 214 M C -0.955 175.349 176.300 0.008 0.000 1.092 214 M CA -0.124 55.160 55.300 -0.027 0.000 0.961 214 M CB 1.511 34.060 32.600 -0.084 0.000 1.672 214 M HN 0.779 nan 8.290 nan 0.000 0.438 215 E N 3.485 123.725 120.200 0.066 0.000 2.195 215 E HA 0.639 4.982 4.350 -0.011 0.000 0.271 215 E C -1.745 174.774 176.600 -0.135 0.000 0.923 215 E CA -0.924 55.486 56.400 0.017 0.000 0.790 215 E CB 2.856 32.673 29.700 0.196 0.000 1.155 215 E HN 0.564 nan 8.360 nan 0.000 0.402 216 L N 2.886 123.864 121.223 -0.409 0.000 2.470 216 L HA 0.431 4.765 4.340 -0.011 0.000 0.268 216 L C -2.130 174.408 176.870 -0.553 0.000 0.964 216 L CA -0.488 54.171 54.840 -0.303 0.000 0.839 216 L CB 1.165 43.136 42.059 -0.146 0.000 1.276 216 L HN 0.456 nan 8.230 nan 0.000 0.403 217 Y N 5.351 125.744 120.300 0.154 0.000 2.361 217 Y HA 0.738 5.281 4.550 -0.012 0.000 0.337 217 Y C -0.901 175.095 175.900 0.159 0.000 0.965 217 Y CA -0.764 57.411 58.100 0.125 0.000 1.091 217 Y CB 1.874 40.392 38.460 0.098 0.000 1.182 217 Y HN 0.395 nan 8.280 nan 0.000 0.450 218 L N 3.450 124.824 121.223 0.251 0.000 2.381 218 L HA 0.771 5.104 4.340 -0.011 0.000 0.274 218 L C -0.568 176.463 176.870 0.269 0.000 0.988 218 L CA -0.456 54.556 54.840 0.286 0.000 0.824 218 L CB 2.314 44.506 42.059 0.222 0.000 1.263 218 L HN 0.574 nan 8.230 nan 0.000 0.410 219 T N 1.601 116.288 114.554 0.221 0.000 2.879 219 T HA 0.663 5.006 4.350 -0.011 0.000 0.290 219 T C -0.014 174.516 174.700 -0.284 0.000 0.993 219 T CA -0.613 61.496 62.100 0.015 0.000 0.975 219 T CB 1.849 70.716 68.868 -0.001 0.000 0.981 219 T HN 0.654 nan 8.240 nan 0.000 0.439 220 A N 3.161 125.600 122.820 -0.636 0.000 2.445 220 A HA 0.686 5.000 4.320 -0.011 0.000 0.242 220 A C 0.451 177.779 177.584 -0.426 0.000 1.075 220 A CA -0.107 51.340 52.037 -0.983 0.000 0.777 220 A CB 0.293 18.826 19.000 -0.780 0.000 1.013 220 A HN 0.671 nan 8.150 nan 0.000 0.493 221 R N 1.782 122.075 120.500 -0.344 0.000 2.879 221 R HA 0.199 4.532 4.340 -0.011 0.000 0.291 221 R C -0.367 175.865 176.300 -0.113 0.000 1.246 221 R CA -0.470 55.531 56.100 -0.165 0.000 1.083 221 R CB 0.441 30.675 30.300 -0.111 0.000 1.274 221 R HN 1.122 nan 8.270 nan 0.000 0.393 222 R N 1.061 121.512 120.500 -0.080 0.000 3.878 222 R HA -0.286 4.047 4.340 -0.011 0.000 0.446 222 R C 0.204 176.485 176.300 -0.032 0.000 0.241 222 R CA 0.830 56.905 56.100 -0.041 0.000 1.411 222 R CB -1.045 29.243 30.300 -0.019 0.000 1.019 222 R HN 0.740 nan 8.270 nan 0.000 0.555 223 N N 3.334 122.038 118.700 0.006 0.000 2.346 223 N HA -0.005 4.728 4.740 -0.011 0.000 0.225 223 N C -0.339 175.221 175.510 0.083 0.000 1.144 223 N CA 0.377 53.454 53.050 0.044 0.000 0.837 223 N CB 0.346 38.860 38.487 0.045 0.000 1.069 223 N HN 0.367 nan 8.380 nan 0.000 0.487 224 E N -1.044 119.191 120.200 0.059 0.000 2.445 224 E HA 0.258 4.602 4.350 -0.011 0.000 0.273 224 E C -1.540 175.110 176.600 0.084 0.000 0.961 224 E CA -0.826 55.655 56.400 0.134 0.000 0.807 224 E CB 0.957 30.717 29.700 0.101 0.000 1.362 224 E HN -0.096 nan 8.360 nan 0.000 0.453 225 Y N 0.486 120.826 120.300 0.068 0.000 2.341 225 Y HA 0.360 4.903 4.550 -0.012 0.000 0.338 225 Y C -0.296 175.686 175.900 0.138 0.000 0.965 225 Y CA -0.831 57.320 58.100 0.085 0.000 1.108 225 Y CB 1.874 40.381 38.460 0.079 0.000 1.180 225 Y HN 0.476 nan 8.280 nan 0.000 0.458 226 L N 5.992 127.312 121.223 0.162 0.000 2.380 226 L HA 0.324 4.657 4.340 -0.011 0.000 0.273 226 L C -1.075 175.951 176.870 0.261 0.000 1.138 226 L CA -0.312 54.613 54.840 0.142 0.000 0.832 226 L CB 0.202 42.285 42.059 0.041 0.000 1.124 226 L HN 0.703 nan 8.230 nan 0.000 0.454 227 Y N 1.323 121.695 120.300 0.121 0.000 2.553 227 Y HA 0.741 5.284 4.550 -0.011 0.000 0.347 227 Y C -1.057 174.922 175.900 0.132 0.000 1.019 227 Y CA -1.025 57.156 58.100 0.135 0.000 1.032 227 Y CB 1.651 40.185 38.460 0.123 0.000 1.284 227 Y HN 0.388 nan 8.280 nan 0.000 0.466 228 T N 4.885 119.609 114.554 0.284 0.000 2.861 228 T HA 0.593 4.936 4.350 -0.011 0.000 0.287 228 T C -1.559 173.347 174.700 0.344 0.000 1.003 228 T CA -0.596 61.638 62.100 0.222 0.000 0.977 228 T CB 1.387 70.384 68.868 0.215 0.000 0.996 228 T HN 0.850 nan 8.240 nan 0.000 0.448 229 L N 2.920 124.306 121.223 0.272 0.000 2.408 229 L HA 0.831 5.165 4.340 -0.011 0.000 0.268 229 L C -0.668 176.297 176.870 0.157 0.000 0.986 229 L CA -0.442 54.536 54.840 0.229 0.000 0.820 229 L CB 1.805 44.026 42.059 0.269 0.000 1.303 229 L HN 0.766 nan 8.230 nan 0.000 0.411 230 S N 4.854 120.638 115.700 0.140 0.000 2.521 230 S HA 0.783 5.246 4.470 -0.011 0.000 0.295 230 S C -1.354 173.296 174.600 0.084 0.000 1.098 230 S CA -0.709 57.553 58.200 0.102 0.000 0.999 230 S CB 2.005 65.280 63.200 0.124 0.000 1.034 230 S HN 0.652 nan 8.310 nan 0.000 0.483 231 L N 2.629 123.889 121.223 0.062 0.000 2.439 231 L HA 0.502 4.835 4.340 -0.011 0.000 0.270 231 L C -0.938 175.960 176.870 0.047 0.000 0.972 231 L CA -0.227 54.646 54.840 0.055 0.000 0.836 231 L CB 2.059 44.150 42.059 0.054 0.000 1.255 231 L HN 0.774 nan 8.230 nan 0.000 0.404 232 Q N 4.850 124.681 119.800 0.051 0.000 2.297 232 Q HA 0.251 4.584 4.340 -0.011 0.000 0.267 232 Q C 0.631 176.654 176.000 0.038 0.000 1.006 232 Q CA 0.182 56.013 55.803 0.046 0.000 0.896 232 Q CB 1.635 30.404 28.738 0.052 0.000 1.186 232 Q HN 0.799 nan 8.270 nan 0.000 0.392 233 L N 1.373 122.616 121.223 0.034 0.000 2.375 233 L HA 0.064 4.398 4.340 -0.011 0.000 0.215 233 L C 1.456 178.342 176.870 0.027 0.000 1.108 233 L CA 0.674 55.532 54.840 0.029 0.000 0.830 233 L CB -0.305 41.770 42.059 0.028 0.000 0.959 233 L HN 0.973 nan 8.230 nan 0.000 0.457 234 G N 0.987 109.804 108.800 0.028 0.000 2.574 234 G HA2 -0.392 3.562 3.960 -0.011 0.000 0.301 234 G HA3 -0.392 3.562 3.960 -0.011 0.000 0.301 234 G C 0.761 175.674 174.900 0.022 0.000 1.166 234 G CA 0.529 45.644 45.100 0.025 0.000 0.971 234 G HN 0.284 nan 8.290 nan 0.000 0.542 235 N N 2.098 120.809 118.700 0.019 0.000 2.392 235 N HA 0.328 5.061 4.740 -0.011 0.000 0.177 235 N C 1.277 176.796 175.510 0.014 0.000 1.066 235 N CA 0.939 53.999 53.050 0.016 0.000 0.895 235 N CB -0.041 38.454 38.487 0.013 0.000 0.988 235 N HN 0.995 nan 8.380 nan 0.000 0.457 236 A N 1.598 124.426 122.820 0.014 0.000 2.511 236 A HA 0.106 4.419 4.320 -0.011 0.000 0.242 236 A C 0.388 177.981 177.584 0.016 0.000 1.069 236 A CA 0.405 52.448 52.037 0.011 0.000 0.763 236 A CB 0.349 19.354 19.000 0.009 0.000 1.001 236 A HN -0.055 nan 8.150 nan 0.000 0.498 237 K N 2.043 122.452 120.400 0.015 0.000 2.244 237 K HA 0.588 4.901 4.320 -0.011 0.000 0.260 237 K C -1.219 175.395 176.600 0.024 0.000 0.951 237 K CA -0.186 56.114 56.287 0.022 0.000 0.826 237 K CB 1.813 34.326 32.500 0.022 0.000 1.108 237 K HN 0.643 nan 8.250 nan 0.000 0.433 238 I N 3.756 124.346 120.570 0.034 0.000 2.493 238 I HA 0.087 4.250 4.170 -0.011 0.000 0.279 238 I C -0.115 176.040 176.117 0.063 0.000 1.045 238 I CA -0.848 60.475 61.300 0.039 0.000 1.106 238 I CB 1.291 39.311 38.000 0.033 0.000 1.216 238 I HN 0.596 nan 8.210 nan 0.000 0.459 239 N N 4.630 123.371 118.700 0.067 0.000 2.364 239 N HA 0.161 4.894 4.740 -0.011 0.000 0.264 239 N C 0.777 176.378 175.510 0.150 0.000 1.263 239 N CA -0.549 52.566 53.050 0.108 0.000 0.959 239 N CB 0.608 39.151 38.487 0.093 0.000 1.204 239 N HN 0.455 nan 8.380 nan 0.000 0.550 240 F N 0.141 120.122 119.950 0.053 0.000 2.134 240 F HA 0.032 4.559 4.527 0.001 0.000 0.299 240 F C -0.947 174.910 175.800 0.096 0.000 1.097 240 F CA 0.923 58.968 58.000 0.075 0.000 1.264 240 F CB -0.805 38.229 39.000 0.056 0.000 1.001 240 F HN 0.413 nan 8.300 nan 0.000 0.479 241 P HA -0.229 nan 4.420 nan 0.000 0.215 241 P C 1.949 179.209 177.300 -0.066 0.000 1.157 241 P CA 1.695 64.749 63.100 -0.078 0.000 0.874 241 P CB -0.125 31.579 31.700 0.008 0.000 0.790 242 I N -0.754 119.800 120.570 -0.027 0.000 2.252 242 I HA -0.199 3.964 4.170 -0.011 0.000 0.245 242 I C 2.335 178.432 176.117 -0.034 0.000 1.102 242 I CA 1.584 62.874 61.300 -0.017 0.000 1.385 242 I CB -1.539 36.461 38.000 -0.001 0.000 1.064 242 I HN 0.113 nan 8.210 nan 0.000 0.414 243 Q N 0.029 119.802 119.800 -0.045 0.000 2.061 243 Q HA -0.253 4.080 4.340 -0.011 0.000 0.204 243 Q C 2.284 178.218 176.000 -0.110 0.000 0.984 243 Q CA 1.920 57.696 55.803 -0.045 0.000 0.846 243 Q CB -0.320 28.431 28.738 0.021 0.000 0.902 243 Q HN 0.425 nan 8.270 nan 0.000 0.421 244 F N 0.951 120.658 119.950 -0.404 0.000 2.102 244 F HA -0.199 4.322 4.527 -0.010 0.000 0.298 244 F C 1.837 177.514 175.800 -0.204 0.000 1.105 244 F CA 1.195 58.956 58.000 -0.399 0.000 1.239 244 F CB -0.068 38.538 39.000 -0.658 0.000 0.991 244 F HN -0.029 nan 8.300 nan 0.000 0.474 245 L N -0.070 121.156 121.223 0.005 0.000 2.017 245 L HA -0.240 4.093 4.340 -0.011 0.000 0.208 245 L C 2.424 179.234 176.870 -0.101 0.000 1.073 245 L CA 1.548 56.374 54.840 -0.023 0.000 0.745 245 L CB -0.709 41.368 42.059 0.031 0.000 0.894 245 L HN 0.171 nan 8.230 nan 0.000 0.432 246 I N -0.820 119.702 120.570 -0.079 0.000 2.208 246 I HA -0.340 3.823 4.170 -0.011 0.000 0.245 246 I C 2.817 178.873 176.117 -0.102 0.000 1.097 246 I CA 1.520 62.782 61.300 -0.063 0.000 1.363 246 I CB -0.468 37.514 38.000 -0.029 0.000 1.051 246 I HN 0.233 nan 8.210 nan 0.000 0.413 247 S N 0.436 116.035 115.700 -0.169 0.000 2.419 247 S HA -0.204 4.259 4.470 -0.011 0.000 0.235 247 S C 2.118 176.546 174.600 -0.287 0.000 1.019 247 S CA 1.528 59.589 58.200 -0.231 0.000 0.982 247 S CB -0.130 62.892 63.200 -0.297 0.000 0.789 247 S HN 0.279 nan 8.310 nan 0.000 0.490 248 R N 0.198 120.506 120.500 -0.320 0.000 2.112 248 R HA 0.276 4.609 4.340 -0.011 0.000 0.216 248 R C 2.207 178.432 176.300 -0.124 0.000 1.080 248 R CA 1.025 56.976 56.100 -0.248 0.000 0.996 248 R CB -0.799 29.340 30.300 -0.268 0.000 0.902 248 R HN 0.331 nan 8.270 nan 0.000 0.449 249 V N 0.786 120.646 119.914 -0.090 0.000 2.568 249 V HA -0.183 3.930 4.120 -0.011 0.000 0.253 249 V C 1.741 177.822 176.094 -0.022 0.000 1.072 249 V CA 1.617 63.892 62.300 -0.042 0.000 1.084 249 V CB -0.391 31.416 31.823 -0.026 0.000 0.676 249 V HN 0.244 nan 8.190 nan 0.000 0.469 250 L N -1.445 119.763 121.223 -0.025 0.000 2.609 250 L HA 0.328 4.661 4.340 -0.011 0.000 0.230 250 L C 0.861 177.734 176.870 0.005 0.000 1.087 250 L CA 0.147 55.006 54.840 0.031 0.000 0.874 250 L CB -0.238 41.872 42.059 0.085 0.000 1.114 250 L HN 0.385 nan 8.230 nan 0.000 0.488 251 N N 0.607 119.263 118.700 -0.073 0.000 2.708 251 N HA -0.153 4.580 4.740 -0.011 0.000 0.255 251 N C -0.549 174.868 175.510 -0.155 0.000 1.046 251 N CA 0.585 53.566 53.050 -0.115 0.000 0.715 251 N CB -0.273 38.176 38.487 -0.064 0.000 0.895 251 N HN 0.501 nan 8.380 nan 0.000 0.545 252 A N 0.379 123.072 122.820 -0.211 0.000 2.593 252 A HA 0.601 4.914 4.320 -0.011 0.000 0.290 252 A C -1.214 176.188 177.584 -0.304 0.000 1.126 252 A CA -0.700 51.188 52.037 -0.248 0.000 0.695 252 A CB 1.008 19.922 19.000 -0.142 0.000 1.290 252 A HN 0.387 nan 8.150 nan 0.000 0.414 253 H N 0.490 119.543 119.070 -0.029 0.000 2.620 253 H HA 0.487 5.036 4.556 -0.012 0.000 0.313 253 H C -0.792 174.573 175.328 0.062 0.000 1.075 253 H CA 0.430 56.490 56.048 0.020 0.000 1.397 253 H CB 0.862 30.646 29.762 0.036 0.000 1.446 253 H HN 0.413 nan 8.280 nan 0.000 0.493 254 I N 5.158 125.836 120.570 0.180 0.000 2.465 254 I HA 0.163 4.326 4.170 -0.011 0.000 0.291 254 I C 0.054 176.317 176.117 0.243 0.000 1.014 254 I CA -0.644 60.742 61.300 0.143 0.000 1.093 254 I CB 1.602 39.638 38.000 0.060 0.000 1.267 254 I HN 0.661 nan 8.210 nan 0.000 0.431 255 H N 4.662 123.787 119.070 0.092 0.000 2.977 255 H HA 0.662 5.211 4.556 -0.012 0.000 0.350 255 H C -1.784 173.593 175.328 0.081 0.000 1.238 255 H CA -1.050 55.054 56.048 0.094 0.000 1.124 255 H CB 1.981 31.793 29.762 0.083 0.000 1.866 255 H HN 0.235 nan 8.280 nan 0.000 0.550 256 V N 1.638 121.623 119.914 0.118 0.000 2.376 256 V HA 0.167 4.280 4.120 -0.011 0.000 0.287 256 V C -0.107 176.045 176.094 0.097 0.000 1.015 256 V CA -0.584 61.746 62.300 0.049 0.000 0.834 256 V CB 1.179 33.045 31.823 0.072 0.000 1.001 256 V HN 0.724 nan 8.190 nan 0.000 0.428 257 E N 4.069 124.306 120.200 0.063 0.000 1.998 257 E HA 0.497 4.840 4.350 -0.011 0.000 0.257 257 E C 1.072 177.707 176.600 0.058 0.000 1.038 257 E CA 0.530 56.985 56.400 0.091 0.000 0.869 257 E CB 0.988 30.749 29.700 0.103 0.000 1.135 257 E HN 0.957 nan 8.360 nan 0.000 0.430 258 G N 4.417 113.251 108.800 0.057 0.000 2.950 258 G HA2 -0.379 3.574 3.960 -0.011 0.000 0.299 258 G HA3 -0.379 3.574 3.960 -0.011 0.000 0.299 258 G C 0.457 175.381 174.900 0.040 0.000 1.310 258 G CA 0.426 45.553 45.100 0.045 0.000 0.994 258 G HN 0.646 nan 8.290 nan 0.000 0.575 259 D N 0.476 120.898 120.400 0.035 0.000 2.501 259 D HA 0.288 4.922 4.640 -0.011 0.000 0.224 259 D C 0.811 177.129 176.300 0.031 0.000 1.202 259 D CA -0.038 53.981 54.000 0.033 0.000 0.829 259 D CB 0.176 40.995 40.800 0.031 0.000 1.023 259 D HN 0.594 nan 8.370 nan 0.000 0.499 260 R N 0.897 121.413 120.500 0.027 0.000 2.337 260 R HA 0.397 4.730 4.340 -0.011 0.000 0.319 260 R C -1.195 175.100 176.300 -0.009 0.000 0.954 260 R CA -0.887 55.225 56.100 0.019 0.000 0.840 260 R CB 0.894 31.209 30.300 0.025 0.000 1.164 260 R HN 0.072 nan 8.270 nan 0.000 0.472 261 L N 6.491 127.712 121.223 -0.004 0.000 2.319 261 L HA 0.414 4.747 4.340 -0.011 0.000 0.280 261 L C -0.925 175.913 176.870 -0.054 0.000 1.099 261 L CA 0.262 55.085 54.840 -0.028 0.000 0.828 261 L CB 0.754 42.818 42.059 0.007 0.000 1.150 261 L HN 0.573 nan 8.230 nan 0.000 0.442 262 I N 6.497 126.970 120.570 -0.161 0.000 2.433 262 I HA 0.390 4.553 4.170 -0.011 0.000 0.292 262 I C -0.671 175.388 176.117 -0.098 0.000 1.001 262 I CA -0.511 60.687 61.300 -0.171 0.000 1.119 262 I CB 1.760 39.532 38.000 -0.379 0.000 1.289 262 I HN 0.506 nan 8.210 nan 0.000 0.438 263 I N 5.889 126.464 120.570 0.009 0.000 2.411 263 I HA 0.354 4.517 4.170 -0.011 0.000 0.284 263 I C -0.357 175.764 176.117 0.007 0.000 1.012 263 I CA -0.316 61.005 61.300 0.035 0.000 1.119 263 I CB 1.468 39.524 38.000 0.093 0.000 1.261 263 I HN 0.584 nan 8.210 nan 0.000 0.448 264 E N 4.339 124.553 120.200 0.024 0.000 2.281 264 E HA 0.347 4.690 4.350 -0.011 0.000 0.262 264 E C -0.575 176.011 176.600 -0.023 0.000 0.933 264 E CA -0.705 55.700 56.400 0.007 0.000 0.809 264 E CB 1.200 30.951 29.700 0.085 0.000 1.242 264 E HN 0.504 nan 8.360 nan 0.000 0.418 265 D N -0.420 119.952 120.400 -0.047 0.000 3.077 265 D HA -0.149 4.484 4.640 -0.011 0.000 0.217 265 D C 0.196 176.429 176.300 -0.111 0.000 1.162 265 D CA 1.458 55.451 54.000 -0.012 0.000 0.943 265 D CB -1.568 39.334 40.800 0.170 0.000 1.122 265 D HN 0.569 nan 8.370 nan 0.000 0.413 266 G N -0.105 108.483 108.800 -0.354 0.000 2.503 266 G HA2 0.502 4.455 3.960 -0.011 0.000 0.257 266 G HA3 0.502 4.455 3.960 -0.011 0.000 0.257 266 G C 0.371 175.093 174.900 -0.296 0.000 1.214 266 G CA 0.443 45.265 45.100 -0.463 0.000 0.839 266 G HN 0.201 nan 8.290 nan 0.000 0.559 267 T N -1.366 113.221 114.554 0.054 0.000 2.907 267 T HA 0.696 5.039 4.350 -0.011 0.000 0.292 267 T C -0.485 174.420 174.700 0.341 0.000 1.043 267 T CA -0.742 61.489 62.100 0.219 0.000 1.003 267 T CB 2.103 71.040 68.868 0.114 0.000 1.084 267 T HN 0.592 nan 8.240 nan 0.000 0.483 268 I N 0.543 121.297 120.570 0.305 0.000 2.686 268 I HA 0.561 4.724 4.170 -0.011 0.000 0.295 268 I C -0.215 176.003 176.117 0.169 0.000 1.114 268 I CA -0.714 60.696 61.300 0.184 0.000 1.038 268 I CB 2.308 40.359 38.000 0.084 0.000 1.238 268 I HN 0.802 nan 8.210 nan 0.000 0.420 269 S N 4.225 119.992 115.700 0.111 0.000 2.562 269 S HA 0.298 4.761 4.470 -0.011 0.000 0.281 269 S C 1.239 175.914 174.600 0.125 0.000 1.333 269 S CA 0.388 58.654 58.200 0.110 0.000 1.052 269 S CB 1.439 64.679 63.200 0.067 0.000 0.884 269 S HN 0.760 nan 8.310 nan 0.000 0.506 270 A N 3.664 126.596 122.820 0.186 0.000 1.986 270 A HA -0.148 4.165 4.320 -0.011 0.000 0.220 270 A C 2.006 179.629 177.584 0.065 0.000 1.171 270 A CA 1.986 54.136 52.037 0.188 0.000 0.640 270 A CB -0.752 18.408 19.000 0.266 0.000 0.811 270 A HN 0.980 nan 8.150 nan 0.000 0.451 271 E N -0.693 119.542 120.200 0.058 0.000 2.031 271 E HA -0.214 4.129 4.350 -0.011 0.000 0.193 271 E C 2.348 178.952 176.600 0.006 0.000 0.994 271 E CA 0.812 57.229 56.400 0.028 0.000 0.800 271 E CB -0.153 29.565 29.700 0.029 0.000 0.752 271 E HN 0.382 nan 8.360 nan 0.000 0.447 272 R N 0.465 120.971 120.500 0.009 0.000 2.083 272 R HA -0.173 4.160 4.340 -0.011 0.000 0.237 272 R C 2.551 178.830 176.300 -0.035 0.000 1.137 272 R CA 1.062 57.157 56.100 -0.009 0.000 0.951 272 R CB -0.924 29.377 30.300 0.001 0.000 0.851 272 R HN 0.288 nan 8.270 nan 0.000 0.434 273 L N 0.745 121.940 121.223 -0.047 0.000 2.042 273 L HA -0.103 4.230 4.340 -0.011 0.000 0.210 273 L C 2.230 179.045 176.870 -0.092 0.000 1.076 273 L CA 2.162 56.941 54.840 -0.101 0.000 0.749 273 L CB -0.787 41.153 42.059 -0.199 0.000 0.893 273 L HN 0.155 nan 8.230 nan 0.000 0.432 274 A N -1.709 121.071 122.820 -0.068 0.000 1.933 274 A HA -0.225 4.088 4.320 -0.011 0.000 0.218 274 A C 2.534 180.091 177.584 -0.046 0.000 1.175 274 A CA 1.879 53.886 52.037 -0.049 0.000 0.628 274 A CB -1.069 17.918 19.000 -0.023 0.000 0.814 274 A HN 0.539 nan 8.150 nan 0.000 0.444 275 S N -0.743 114.933 115.700 -0.041 0.000 2.383 275 S HA -0.100 4.364 4.470 -0.011 0.000 0.227 275 S C 1.850 176.418 174.600 -0.053 0.000 1.026 275 S CA 1.519 59.695 58.200 -0.041 0.000 0.981 275 S CB -0.393 62.787 63.200 -0.033 0.000 0.818 275 S HN 0.294 nan 8.310 nan 0.000 0.472 276 V N 1.814 121.692 119.914 -0.060 0.000 2.379 276 V HA -0.061 4.052 4.120 -0.011 0.000 0.245 276 V C 2.170 178.224 176.094 -0.067 0.000 1.044 276 V CA 1.642 63.899 62.300 -0.071 0.000 1.036 276 V CB -0.587 31.190 31.823 -0.078 0.000 0.664 276 V HN 0.505 nan 8.190 nan 0.000 0.453 277 I N 1.220 121.756 120.570 -0.058 0.000 2.394 277 I HA -0.166 3.997 4.170 -0.011 0.000 0.251 277 I C 2.501 178.574 176.117 -0.074 0.000 1.136 277 I CA 1.563 62.831 61.300 -0.053 0.000 1.425 277 I CB -0.492 37.480 38.000 -0.045 0.000 1.079 277 I HN 0.422 nan 8.210 nan 0.000 0.425 278 S N -0.319 115.337 115.700 -0.073 0.000 2.507 278 S HA -0.063 4.400 4.470 -0.011 0.000 0.235 278 S C 1.840 176.394 174.600 -0.078 0.000 0.988 278 S CA 0.896 59.048 58.200 -0.080 0.000 0.944 278 S CB -0.439 62.722 63.200 -0.065 0.000 0.762 278 S HN 0.324 nan 8.310 nan 0.000 0.526 279 S N 1.060 116.716 115.700 -0.073 0.000 2.555 279 S HA 0.270 4.733 4.470 -0.011 0.000 0.230 279 S C 0.346 174.903 174.600 -0.072 0.000 0.978 279 S CA 0.300 58.458 58.200 -0.071 0.000 0.934 279 S CB -0.350 62.804 63.200 -0.076 0.000 0.766 279 S HN 0.332 nan 8.310 nan 0.000 0.533 280 L N 0.000 121.175 121.223 -0.081 0.000 2.949 280 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 280 L CA 0.000 54.792 54.840 -0.080 0.000 0.813 280 L CB 0.000 42.018 42.059 -0.068 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502