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 1uw6_1_P DATA FIRST_RESID 0 DATA SEQUENCE EFDRADILYN IRQTSRPDVI PTQRDRPVAV SVSLKFINIL EVNEITNEVD DATA SEQUENCE VVFWQQTTWS DRTLAWNSSH SPDQVSVPIS SLWVPDLAAY NAISKPEVLT DATA SEQUENCE PQLARVVSDG EVLYMPSIRQ RFScDVSGVD TESGATcRIK IGSWTHHSRE DATA SEQUENCE ISVDPTTENS DDSEYFSQYS RFEILDVTQK KNSVTYSCCP EAYEDVEVSL DATA SEQUENCE NFRKKG 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.383 176.600 -0.362 0.000 1.382 0 E CA 0.000 56.233 56.400 -0.278 0.000 0.976 0 E CB 0.000 29.651 29.700 -0.082 0.000 0.812 1 F N 2.888 122.878 119.950 0.067 0.000 2.480 1 F HA 0.444 4.971 4.527 -0.000 0.000 0.329 1 F C 0.581 176.376 175.800 -0.007 0.000 1.091 1 F CA -0.674 57.330 58.000 0.008 0.000 0.972 1 F CB 1.191 40.165 39.000 -0.042 0.000 1.150 1 F HN 0.450 nan 8.300 nan 0.000 0.467 2 D N 0.675 121.169 120.400 0.157 0.000 2.432 2 D HA 0.312 4.952 4.640 -0.000 0.000 0.258 2 D C 0.985 177.293 176.300 0.013 0.000 1.146 2 D CA -0.669 53.375 54.000 0.073 0.000 1.015 2 D CB 0.665 41.488 40.800 0.038 0.000 1.107 2 D HN 0.444 nan 8.370 nan 0.000 0.529 3 R N -0.255 120.237 120.500 -0.014 0.000 2.103 3 R HA -0.140 4.200 4.340 -0.000 0.000 0.242 3 R C 2.128 178.379 176.300 -0.082 0.000 1.142 3 R CA 1.943 58.004 56.100 -0.065 0.000 0.960 3 R CB -0.612 29.668 30.300 -0.034 0.000 0.858 3 R HN 0.616 nan 8.270 nan 0.000 0.439 4 A N 1.272 124.066 122.820 -0.044 0.000 1.908 4 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 4 A C 1.565 179.133 177.584 -0.028 0.000 1.181 4 A CA 1.999 54.014 52.037 -0.037 0.000 0.627 4 A CB -0.455 18.522 19.000 -0.038 0.000 0.818 4 A HN 0.223 nan 8.150 nan 0.000 0.445 5 D N -0.031 120.355 120.400 -0.025 0.000 2.097 5 D HA -0.108 4.532 4.640 -0.000 0.000 0.197 5 D C 1.897 178.118 176.300 -0.132 0.000 0.984 5 D CA 1.297 55.297 54.000 0.001 0.000 0.826 5 D CB -0.425 40.441 40.800 0.110 0.000 0.973 5 D HN 0.523 nan 8.370 nan 0.000 0.460 6 I N 0.614 121.000 120.570 -0.306 0.000 2.163 6 I HA -0.268 3.902 4.170 -0.000 0.000 0.243 6 I C 2.433 178.317 176.117 -0.388 0.000 1.085 6 I CA 0.900 61.840 61.300 -0.601 0.000 1.347 6 I CB -0.201 37.232 38.000 -0.945 0.000 1.044 6 I HN -0.042 nan 8.210 nan 0.000 0.408 7 L N -0.993 120.092 121.223 -0.230 0.000 2.141 7 L HA -0.224 4.116 4.340 -0.000 0.000 0.209 7 L C 2.598 179.434 176.870 -0.058 0.000 1.094 7 L CA 1.147 55.905 54.840 -0.138 0.000 0.763 7 L CB -0.654 41.353 42.059 -0.086 0.000 0.908 7 L HN 0.237 nan 8.230 nan 0.000 0.437 8 Y N 1.283 121.498 120.300 -0.141 0.000 2.145 8 Y HA -0.260 4.290 4.550 -0.000 0.000 0.286 8 Y C 2.464 178.297 175.900 -0.113 0.000 1.145 8 Y CA 1.703 59.740 58.100 -0.104 0.000 1.148 8 Y CB -0.228 38.182 38.460 -0.084 0.000 0.981 8 Y HN 0.214 nan 8.280 nan 0.000 0.507 9 N N 0.594 119.202 118.700 -0.153 0.000 2.120 9 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 9 N C 2.008 177.382 175.510 -0.226 0.000 1.024 9 N CA 1.985 54.888 53.050 -0.244 0.000 0.852 9 N CB -0.555 37.796 38.487 -0.227 0.000 1.003 9 N HN 0.455 nan 8.380 nan 0.000 0.424 10 I N 0.751 121.205 120.570 -0.192 0.000 2.142 10 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 10 I C 2.640 178.686 176.117 -0.118 0.000 1.078 10 I CA 0.996 62.221 61.300 -0.126 0.000 1.343 10 I CB -0.177 37.759 38.000 -0.107 0.000 1.046 10 I HN 0.096 nan 8.210 nan 0.000 0.405 11 R N 0.401 120.819 120.500 -0.138 0.000 2.073 11 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 11 R C 2.423 178.625 176.300 -0.164 0.000 1.134 11 R CA 1.475 57.503 56.100 -0.120 0.000 0.952 11 R CB -0.043 30.198 30.300 -0.099 0.000 0.850 11 R HN 0.256 nan 8.270 nan 0.000 0.433 12 Q N -0.474 119.148 119.800 -0.297 0.000 2.119 12 Q HA -0.083 4.257 4.340 -0.000 0.000 0.201 12 Q C 1.669 177.548 176.000 -0.201 0.000 0.972 12 Q CA 2.050 57.650 55.803 -0.338 0.000 0.847 12 Q CB -0.057 28.281 28.738 -0.667 0.000 0.903 12 Q HN 0.541 nan 8.270 nan 0.000 0.433 13 T N -2.549 111.906 114.554 -0.165 0.000 3.134 13 T HA 0.182 4.532 4.350 -0.000 0.000 0.260 13 T C 0.473 175.141 174.700 -0.054 0.000 1.027 13 T CA 0.045 62.088 62.100 -0.094 0.000 0.913 13 T CB -0.154 68.667 68.868 -0.079 0.000 1.046 13 T HN 0.129 nan 8.240 nan 0.000 0.553 14 S N 2.263 117.931 115.700 -0.053 0.000 2.544 14 S HA 0.231 4.701 4.470 -0.000 0.000 0.290 14 S C 0.157 174.762 174.600 0.009 0.000 1.276 14 S CA -0.664 57.530 58.200 -0.010 0.000 1.075 14 S CB 0.282 63.474 63.200 -0.013 0.000 0.849 14 S HN 0.293 nan 8.310 nan 0.000 0.494 15 R N 3.564 124.088 120.500 0.039 0.000 2.587 15 R HA 0.279 4.619 4.340 -0.000 0.000 0.283 15 R C -2.424 173.942 176.300 0.110 0.000 1.472 15 R CA -1.983 54.148 56.100 0.052 0.000 1.578 15 R CB 0.662 30.980 30.300 0.031 0.000 1.130 15 R HN 0.534 nan 8.270 nan 0.000 0.602 16 P HA -0.007 nan 4.420 nan 0.000 0.234 16 P C 0.251 177.697 177.300 0.243 0.000 1.167 16 P CA 0.740 63.942 63.100 0.171 0.000 0.763 16 P CB 0.473 32.218 31.700 0.076 0.000 0.835 17 D N -1.421 119.097 120.400 0.196 0.000 2.360 17 D HA 0.061 4.701 4.640 -0.000 0.000 0.210 17 D C 0.059 176.500 176.300 0.236 0.000 1.047 17 D CA 0.394 54.517 54.000 0.205 0.000 0.854 17 D CB 0.489 41.355 40.800 0.110 0.000 0.936 17 D HN 0.001 nan 8.370 nan 0.000 0.514 18 V N 2.400 122.415 119.914 0.169 0.000 2.334 18 V HA 0.242 4.362 4.120 -0.000 0.000 0.281 18 V C 0.415 176.279 176.094 -0.382 0.000 1.016 18 V CA -1.013 61.269 62.300 -0.030 0.000 0.832 18 V CB 1.974 33.773 31.823 -0.038 0.000 0.999 18 V HN 0.028 nan 8.190 nan 0.000 0.439 19 I N 8.268 128.482 120.570 -0.595 0.000 2.662 19 I HA 0.160 4.330 4.170 -0.000 0.000 0.285 19 I C -1.381 174.224 176.117 -0.853 0.000 1.161 19 I CA -1.205 59.314 61.300 -1.302 0.000 1.415 19 I CB 1.343 38.834 38.000 -0.848 0.000 1.385 19 I HN 0.481 nan 8.210 nan 0.000 0.552 20 P HA 0.058 nan 4.420 nan 0.000 0.225 20 P C -0.211 176.905 177.300 -0.305 0.000 1.768 20 P CA -0.175 62.677 63.100 -0.413 0.000 0.943 20 P CB -0.519 31.035 31.700 -0.242 0.000 1.936 21 T N 2.212 116.588 114.554 -0.297 0.000 2.888 21 T HA 0.077 4.427 4.350 -0.000 0.000 0.301 21 T C 0.472 175.105 174.700 -0.111 0.000 1.001 21 T CA 0.211 62.199 62.100 -0.187 0.000 1.147 21 T CB 0.145 68.912 68.868 -0.168 0.000 0.931 21 T HN 0.372 nan 8.240 nan 0.000 0.541 22 Q N 4.360 124.115 119.800 -0.074 0.000 2.341 22 Q HA 0.444 4.784 4.340 -0.000 0.000 0.268 22 Q C -0.228 175.754 176.000 -0.031 0.000 1.013 22 Q CA -1.074 54.702 55.803 -0.045 0.000 0.798 22 Q CB 1.034 29.753 28.738 -0.032 0.000 1.253 22 Q HN 0.623 nan 8.270 nan 0.000 0.457 23 R N 2.262 122.746 120.500 -0.027 0.000 3.641 23 R HA -0.257 4.083 4.340 -0.000 0.000 0.286 23 R C -0.771 175.520 176.300 -0.015 0.000 1.153 23 R CA 1.107 57.196 56.100 -0.018 0.000 0.775 23 R CB -2.197 28.095 30.300 -0.012 0.000 1.215 23 R HN 1.120 nan 8.270 nan 0.000 0.474 24 D N -1.640 118.748 120.400 -0.020 0.000 2.946 24 D HA -0.168 4.472 4.640 -0.000 0.000 0.202 24 D C -0.130 176.165 176.300 -0.007 0.000 1.068 24 D CA 1.829 55.822 54.000 -0.012 0.000 1.011 24 D CB -0.206 40.592 40.800 -0.004 0.000 1.105 24 D HN 0.455 nan 8.370 nan 0.000 0.425 25 R N 0.921 121.414 120.500 -0.012 0.000 2.590 25 R HA 0.307 4.647 4.340 -0.000 0.000 0.274 25 R C -2.111 174.182 176.300 -0.012 0.000 1.061 25 R CA -0.884 55.213 56.100 -0.005 0.000 1.081 25 R CB 0.381 30.679 30.300 -0.004 0.000 0.984 25 R HN 0.093 nan 8.270 nan 0.000 0.448 26 P HA -0.043 nan 4.420 nan 0.000 0.269 26 P C -0.530 176.765 177.300 -0.008 0.000 1.209 26 P CA -0.083 63.017 63.100 0.001 0.000 0.776 26 P CB 0.500 32.219 31.700 0.033 0.000 0.876 27 V N 2.333 122.222 119.914 -0.041 0.000 2.450 27 V HA 0.121 4.241 4.120 -0.000 0.000 0.281 27 V C 1.133 177.274 176.094 0.078 0.000 1.019 27 V CA 0.049 62.345 62.300 -0.006 0.000 1.062 27 V CB -0.402 31.360 31.823 -0.103 0.000 0.979 27 V HN 0.676 nan 8.190 nan 0.000 0.477 28 A N 6.293 129.178 122.820 0.107 0.000 2.350 28 A HA 0.556 4.876 4.320 -0.000 0.000 0.293 28 A C -0.256 177.450 177.584 0.204 0.000 1.231 28 A CA -0.236 51.878 52.037 0.128 0.000 0.883 28 A CB 0.153 19.215 19.000 0.102 0.000 1.133 28 A HN 0.663 nan 8.150 nan 0.000 0.533 29 V N 3.371 123.405 119.914 0.200 0.000 2.417 29 V HA 0.363 4.483 4.120 -0.000 0.000 0.291 29 V C 0.293 176.505 176.094 0.198 0.000 1.024 29 V CA -0.368 62.083 62.300 0.252 0.000 0.861 29 V CB 1.617 33.563 31.823 0.205 0.000 0.985 29 V HN 0.876 nan 8.190 nan 0.000 0.436 30 S N 3.881 119.708 115.700 0.212 0.000 2.508 30 S HA 0.782 5.252 4.470 -0.000 0.000 0.284 30 S C -0.377 174.320 174.600 0.162 0.000 1.192 30 S CA -0.595 57.699 58.200 0.157 0.000 1.070 30 S CB 1.709 64.988 63.200 0.131 0.000 1.004 30 S HN 0.521 nan 8.310 nan 0.000 0.493 31 V N 1.472 121.458 119.914 0.120 0.000 2.841 31 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 31 V C -0.366 175.768 176.094 0.067 0.000 1.090 31 V CA -0.675 61.688 62.300 0.105 0.000 0.930 31 V CB 1.908 33.789 31.823 0.096 0.000 1.014 31 V HN 0.808 nan 8.190 nan 0.000 0.425 32 S N 3.667 119.399 115.700 0.054 0.000 2.566 32 S HA 0.722 5.192 4.470 -0.000 0.000 0.273 32 S C -1.491 173.096 174.600 -0.022 0.000 1.157 32 S CA -0.556 57.655 58.200 0.019 0.000 0.938 32 S CB 1.200 64.432 63.200 0.054 0.000 1.087 32 S HN 0.662 nan 8.310 nan 0.000 0.474 33 L N 4.808 125.939 121.223 -0.154 0.000 2.272 33 L HA 0.581 4.921 4.340 -0.000 0.000 0.289 33 L C -0.217 176.427 176.870 -0.377 0.000 1.032 33 L CA -0.846 53.773 54.840 -0.368 0.000 0.810 33 L CB 1.342 42.883 42.059 -0.862 0.000 1.205 33 L HN 0.487 nan 8.230 nan 0.000 0.422 34 K N 4.477 124.771 120.400 -0.176 0.000 2.334 34 K HA 0.398 4.718 4.320 -0.000 0.000 0.265 34 K C -0.775 175.714 176.600 -0.184 0.000 1.039 34 K CA -0.444 55.797 56.287 -0.077 0.000 0.920 34 K CB 1.074 33.680 32.500 0.176 0.000 1.160 34 K HN 0.214 nan 8.250 nan 0.000 0.451 35 F N 2.914 122.892 119.950 0.047 0.000 2.467 35 F HA 0.073 4.600 4.527 -0.000 0.000 0.362 35 F C 1.716 177.607 175.800 0.151 0.000 1.090 35 F CA -0.325 57.745 58.000 0.116 0.000 1.202 35 F CB 0.481 39.520 39.000 0.066 0.000 1.113 35 F HN 0.349 nan 8.300 nan 0.000 0.541 36 I N 1.151 121.836 120.570 0.191 0.000 3.445 36 I HA 0.119 4.289 4.170 -0.000 0.000 0.288 36 I C 0.430 176.397 176.117 -0.250 0.000 1.198 36 I CA 0.679 61.924 61.300 -0.091 0.000 1.417 36 I CB -0.482 37.355 38.000 -0.272 0.000 1.205 36 I HN 0.483 nan 8.210 nan 0.000 0.448 37 N N 0.178 118.864 118.700 -0.024 0.000 2.745 37 N HA 0.435 5.175 4.740 -0.000 0.000 0.256 37 N C -1.566 174.029 175.510 0.141 0.000 1.268 37 N CA -0.336 52.622 53.050 -0.153 0.000 0.887 37 N CB 2.871 41.282 38.487 -0.127 0.000 1.575 37 N HN -0.151 nan 8.380 nan 0.000 0.496 38 I N 3.090 123.744 120.570 0.141 0.000 2.410 38 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 38 I C 1.112 177.257 176.117 0.047 0.000 1.009 38 I CA -0.350 60.933 61.300 -0.028 0.000 1.111 38 I CB 1.712 39.485 38.000 -0.377 0.000 1.262 38 I HN 0.443 nan 8.210 nan 0.000 0.443 39 L N 4.304 125.556 121.223 0.048 0.000 2.357 39 L HA 0.344 4.684 4.340 -0.000 0.000 0.211 39 L C 0.682 177.644 176.870 0.154 0.000 1.075 39 L CA 0.566 55.477 54.840 0.117 0.000 0.830 39 L CB 0.211 42.318 42.059 0.080 0.000 0.996 39 L HN 0.582 nan 8.230 nan 0.000 0.467 40 E N -0.197 120.058 120.200 0.093 0.000 2.354 40 E HA 0.484 4.834 4.350 -0.000 0.000 0.283 40 E C -1.831 174.812 176.600 0.073 0.000 0.938 40 E CA -0.353 56.124 56.400 0.127 0.000 0.777 40 E CB 2.969 32.728 29.700 0.099 0.000 1.222 40 E HN -0.258 nan 8.360 nan 0.000 0.423 41 V N 3.707 123.713 119.914 0.153 0.000 2.760 41 V HA 0.486 4.606 4.120 -0.000 0.000 0.309 41 V C -0.937 175.252 176.094 0.159 0.000 1.077 41 V CA -0.842 61.547 62.300 0.148 0.000 0.910 41 V CB 2.157 34.106 31.823 0.209 0.000 1.008 41 V HN 0.633 nan 8.190 nan 0.000 0.424 42 N N 2.873 121.647 118.700 0.123 0.000 2.540 42 N HA 0.281 5.021 4.740 -0.000 0.000 0.275 42 N C 0.390 175.951 175.510 0.085 0.000 1.053 42 N CA -0.303 52.806 53.050 0.099 0.000 0.876 42 N CB 2.300 40.834 38.487 0.079 0.000 1.284 42 N HN 0.807 nan 8.380 nan 0.000 0.518 43 E N 3.237 123.483 120.200 0.077 0.000 2.285 43 E HA -0.000 4.350 4.350 -0.000 0.000 0.194 43 E C 1.353 177.980 176.600 0.044 0.000 0.997 43 E CA 0.493 56.927 56.400 0.056 0.000 0.845 43 E CB 0.371 30.098 29.700 0.044 0.000 0.782 43 E HN 0.575 nan 8.360 nan 0.000 0.491 44 I N 0.831 121.428 120.570 0.044 0.000 2.193 44 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 44 I C 2.602 178.742 176.117 0.038 0.000 1.084 44 I CA 1.609 62.930 61.300 0.036 0.000 1.365 44 I CB -1.554 36.466 38.000 0.034 0.000 1.064 44 I HN 0.190 nan 8.210 nan 0.000 0.410 45 T N -2.387 112.194 114.554 0.044 0.000 3.100 45 T HA 0.059 4.409 4.350 -0.000 0.000 0.253 45 T C 0.777 175.508 174.700 0.052 0.000 1.118 45 T CA -0.106 62.020 62.100 0.044 0.000 1.058 45 T CB -0.337 68.557 68.868 0.043 0.000 0.953 45 T HN 0.232 nan 8.240 nan 0.000 0.515 46 N N 2.156 120.891 118.700 0.058 0.000 2.696 46 N HA -0.126 4.614 4.740 -0.000 0.000 0.256 46 N C -0.967 174.594 175.510 0.085 0.000 1.031 46 N CA 0.825 53.916 53.050 0.069 0.000 0.730 46 N CB -1.100 37.423 38.487 0.060 0.000 0.894 46 N HN 0.762 nan 8.380 nan 0.000 0.544 47 E N -0.730 119.523 120.200 0.089 0.000 2.293 47 E HA 0.672 5.022 4.350 -0.000 0.000 0.270 47 E C -0.295 176.370 176.600 0.108 0.000 0.879 47 E CA -1.027 55.432 56.400 0.098 0.000 0.756 47 E CB 2.431 32.175 29.700 0.073 0.000 1.208 47 E HN 0.132 nan 8.360 nan 0.000 0.428 48 V N -0.937 119.054 119.914 0.130 0.000 2.841 48 V HA 0.614 4.734 4.120 -0.000 0.000 0.310 48 V C -1.183 174.995 176.094 0.142 0.000 1.090 48 V CA -0.872 61.489 62.300 0.101 0.000 0.930 48 V CB 2.109 33.954 31.823 0.036 0.000 1.014 48 V HN 0.604 nan 8.190 nan 0.000 0.425 49 D N 2.345 122.796 120.400 0.086 0.000 2.408 49 D HA 0.726 5.366 4.640 -0.000 0.000 0.243 49 D C -0.917 175.455 176.300 0.120 0.000 1.075 49 D CA -0.052 54.012 54.000 0.107 0.000 0.832 49 D CB 1.890 42.729 40.800 0.064 0.000 1.162 49 D HN 0.624 nan 8.370 nan 0.000 0.515 50 V N 2.999 123.061 119.914 0.247 0.000 2.962 50 V HA 0.534 4.654 4.120 -0.000 0.000 0.313 50 V C -0.322 175.965 176.094 0.322 0.000 1.099 50 V CA -0.874 61.611 62.300 0.309 0.000 0.971 50 V CB 2.358 34.449 31.823 0.447 0.000 1.028 50 V HN 0.363 nan 8.190 nan 0.000 0.430 51 V N 4.106 124.184 119.914 0.272 0.000 2.540 51 V HA 0.731 4.850 4.120 -0.000 0.000 0.302 51 V C -0.839 175.389 176.094 0.223 0.000 1.035 51 V CA -0.485 61.881 62.300 0.111 0.000 0.873 51 V CB 1.340 33.189 31.823 0.044 0.000 0.992 51 V HN 0.817 nan 8.190 nan 0.000 0.428 52 F N 1.555 121.551 119.950 0.076 0.000 2.654 52 F HA 0.757 5.284 4.527 -0.000 0.000 0.308 52 F C -1.607 174.260 175.800 0.112 0.000 1.108 52 F CA -1.465 56.500 58.000 -0.058 0.000 0.957 52 F CB 1.192 40.022 39.000 -0.283 0.000 1.309 52 F HN 0.326 nan 8.300 nan 0.000 0.446 53 W N 2.623 123.957 121.300 0.057 0.000 2.335 53 W HA 0.406 5.066 4.660 -0.000 0.000 0.306 53 W C -0.065 176.495 176.519 0.068 0.000 1.216 53 W CA -0.878 56.456 57.345 -0.020 0.000 1.237 53 W CB 1.001 30.423 29.460 -0.063 0.000 1.243 53 W HN 0.724 nan 8.180 nan 0.000 0.493 54 Q N 2.972 122.928 119.800 0.260 0.000 2.681 54 Q HA 0.062 4.402 4.340 -0.000 0.000 0.222 54 Q C 0.223 176.272 176.000 0.083 0.000 1.258 54 Q CA -0.199 55.729 55.803 0.207 0.000 1.014 54 Q CB 0.372 29.248 28.738 0.230 0.000 1.384 54 Q HN 0.446 nan 8.270 nan 0.000 0.570 55 Q N 2.400 122.268 119.800 0.113 0.000 2.263 55 Q HA 0.061 4.401 4.340 -0.000 0.000 0.270 55 Q C -1.106 174.965 176.000 0.117 0.000 1.104 55 Q CA 0.565 56.424 55.803 0.093 0.000 0.909 55 Q CB 0.503 29.312 28.738 0.119 0.000 1.214 55 Q HN 0.425 nan 8.270 nan 0.000 0.400 56 T N 3.371 118.014 114.554 0.149 0.000 2.841 56 T HA 0.413 4.763 4.350 -0.000 0.000 0.285 56 T C -0.730 174.178 174.700 0.346 0.000 0.991 56 T CA -0.530 61.741 62.100 0.286 0.000 0.966 56 T CB 1.843 70.940 68.868 0.381 0.000 0.962 56 T HN 0.394 nan 8.240 nan 0.000 0.438 57 T N 3.521 118.301 114.554 0.375 0.000 2.916 57 T HA 0.736 5.085 4.350 -0.000 0.000 0.298 57 T C -1.628 173.339 174.700 0.446 0.000 1.031 57 T CA -0.712 61.524 62.100 0.227 0.000 0.993 57 T CB 0.820 69.761 68.868 0.122 0.000 1.045 57 T HN 0.754 nan 8.240 nan 0.000 0.454 58 W N 1.703 123.077 121.300 0.123 0.000 2.937 58 W HA 0.741 5.401 4.660 -0.000 0.000 0.360 58 W C -1.301 175.283 176.519 0.110 0.000 1.215 58 W CA -1.015 56.411 57.345 0.135 0.000 1.183 58 W CB 0.512 30.106 29.460 0.223 0.000 1.458 58 W HN 0.581 nan 8.180 nan 0.000 0.574 59 S N 1.293 117.133 115.700 0.233 0.000 2.472 59 S HA 0.490 4.960 4.470 -0.000 0.000 0.303 59 S C -1.599 173.125 174.600 0.207 0.000 1.099 59 S CA -0.383 57.866 58.200 0.083 0.000 1.077 59 S CB 1.323 64.557 63.200 0.057 0.000 1.031 59 S HN 0.555 nan 8.310 nan 0.000 0.487 60 D N 2.573 123.041 120.400 0.113 0.000 2.421 60 D HA 0.371 5.011 4.640 -0.000 0.000 0.254 60 D C 0.704 177.038 176.300 0.057 0.000 1.238 60 D CA -0.563 53.520 54.000 0.137 0.000 0.919 60 D CB 0.949 41.909 40.800 0.266 0.000 1.152 60 D HN 0.458 nan 8.370 nan 0.000 0.552 61 R N 1.149 121.665 120.500 0.026 0.000 2.280 61 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 61 R C 1.722 178.033 176.300 0.018 0.000 1.043 61 R CA 0.799 56.903 56.100 0.007 0.000 1.006 61 R CB -0.972 29.324 30.300 -0.007 0.000 0.885 61 R HN 0.537 nan 8.270 nan 0.000 0.467 62 T N -1.774 112.795 114.554 0.026 0.000 3.051 62 T HA 0.025 4.375 4.350 -0.000 0.000 0.269 62 T C 1.802 176.536 174.700 0.056 0.000 1.127 62 T CA 0.648 62.766 62.100 0.030 0.000 1.107 62 T CB -0.152 68.727 68.868 0.018 0.000 0.898 62 T HN 0.146 nan 8.240 nan 0.000 0.517 63 L N 0.422 121.695 121.223 0.083 0.000 2.446 63 L HA 0.419 4.759 4.340 -0.000 0.000 0.219 63 L C 1.835 178.842 176.870 0.229 0.000 1.116 63 L CA -0.220 54.703 54.840 0.139 0.000 0.844 63 L CB -0.645 41.504 42.059 0.150 0.000 0.970 63 L HN 0.290 nan 8.230 nan 0.000 0.457 64 A N 0.776 123.666 122.820 0.118 0.000 2.466 64 A HA 0.209 4.529 4.320 -0.000 0.000 0.238 64 A C -0.760 176.940 177.584 0.193 0.000 1.074 64 A CA 0.120 52.181 52.037 0.040 0.000 0.774 64 A CB -0.172 18.801 19.000 -0.046 0.000 1.015 64 A HN 0.423 nan 8.150 nan 0.000 0.498 65 W N 1.251 122.529 121.300 -0.036 0.000 3.118 65 W HA 0.552 5.212 4.660 -0.000 0.000 0.328 65 W C -0.794 175.766 176.519 0.067 0.000 1.239 65 W CA -1.105 56.222 57.345 -0.031 0.000 1.176 65 W CB 0.892 30.255 29.460 -0.162 0.000 1.433 65 W HN 0.558 nan 8.180 nan 0.000 0.562 66 N N 1.602 120.513 118.700 0.351 0.000 2.452 66 N HA 0.176 4.916 4.740 -0.000 0.000 0.266 66 N C -0.167 175.565 175.510 0.369 0.000 1.175 66 N CA 0.711 53.911 53.050 0.251 0.000 0.945 66 N CB 1.172 39.827 38.487 0.279 0.000 1.063 66 N HN 0.616 nan 8.380 nan 0.000 0.472 67 S N 0.878 116.643 115.700 0.109 0.000 2.740 67 S HA 0.077 4.547 4.470 -0.000 0.000 0.244 67 S C 0.896 175.515 174.600 0.032 0.000 1.101 67 S CA -0.273 58.031 58.200 0.174 0.000 1.123 67 S CB -0.683 62.548 63.200 0.050 0.000 1.012 67 S HN 0.424 nan 8.310 nan 0.000 0.491 68 S N 0.494 116.158 115.700 -0.061 0.000 2.496 68 S HA 0.099 4.569 4.470 -0.000 0.000 0.224 68 S C 0.745 175.070 174.600 -0.457 0.000 0.996 68 S CA 0.215 58.264 58.200 -0.252 0.000 0.927 68 S CB -0.523 62.479 63.200 -0.330 0.000 0.774 68 S HN 0.708 nan 8.310 nan 0.000 0.524 69 H N 0.340 119.441 119.070 0.053 0.000 2.750 69 H HA 0.539 5.095 4.556 -0.000 0.000 0.252 69 H C -0.561 174.808 175.328 0.068 0.000 1.176 69 H CA -0.419 55.651 56.048 0.037 0.000 0.987 69 H CB 0.544 30.303 29.762 -0.005 0.000 1.810 69 H HN 0.264 nan 8.280 nan 0.000 0.630 70 S N 1.120 116.949 115.700 0.215 0.000 2.632 70 S HA 0.457 4.927 4.470 -0.000 0.000 0.289 70 S C -2.583 172.182 174.600 0.274 0.000 1.115 70 S CA -1.291 57.072 58.200 0.272 0.000 0.889 70 S CB 2.612 66.086 63.200 0.456 0.000 1.116 70 S HN -0.035 nan 8.310 nan 0.000 0.486 71 P HA 0.052 nan 4.420 nan 0.000 0.264 71 P C -0.046 177.504 177.300 0.418 0.000 1.179 71 P CA 0.279 63.531 63.100 0.254 0.000 0.763 71 P CB 0.296 32.109 31.700 0.189 0.000 0.806 72 D N 1.719 122.284 120.400 0.275 0.000 2.398 72 D HA 0.006 4.646 4.640 -0.000 0.000 0.210 72 D C -0.066 176.357 176.300 0.204 0.000 1.094 72 D CA 0.390 54.505 54.000 0.190 0.000 0.839 72 D CB 0.497 41.301 40.800 0.007 0.000 0.963 72 D HN 0.404 nan 8.370 nan 0.000 0.506 73 Q N -0.003 119.989 119.800 0.320 0.000 2.377 73 Q HA 0.512 4.852 4.340 -0.000 0.000 0.279 73 Q C -1.194 174.954 176.000 0.247 0.000 1.049 73 Q CA -1.023 54.944 55.803 0.275 0.000 0.825 73 Q CB 3.314 32.122 28.738 0.117 0.000 1.401 73 Q HN 0.094 nan 8.270 nan 0.000 0.404 74 V N -1.980 118.059 119.914 0.208 0.000 3.130 74 V HA 0.726 4.846 4.120 -0.000 0.000 0.310 74 V C -0.606 175.516 176.094 0.045 0.000 1.158 74 V CA -0.830 61.516 62.300 0.075 0.000 1.029 74 V CB 2.147 33.952 31.823 -0.029 0.000 1.057 74 V HN 0.675 nan 8.190 nan 0.000 0.436 75 S N 1.176 116.883 115.700 0.012 0.000 2.499 75 S HA 0.785 5.255 4.470 -0.000 0.000 0.279 75 S C -0.399 174.193 174.600 -0.012 0.000 1.219 75 S CA -0.478 57.723 58.200 0.002 0.000 1.062 75 S CB 1.263 64.461 63.200 -0.003 0.000 0.978 75 S HN 0.826 nan 8.310 nan 0.000 0.489 76 V N 5.104 125.010 119.914 -0.014 0.000 2.638 76 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 76 V C -2.533 173.538 176.094 -0.039 0.000 1.052 76 V CA -2.371 59.913 62.300 -0.026 0.000 0.885 76 V CB 1.768 33.580 31.823 -0.018 0.000 0.999 76 V HN 0.591 nan 8.190 nan 0.000 0.424 77 P HA 0.169 nan 4.420 nan 0.000 0.265 77 P C 1.159 178.407 177.300 -0.087 0.000 1.193 77 P CA -0.016 63.049 63.100 -0.057 0.000 0.765 77 P CB 0.453 32.128 31.700 -0.043 0.000 0.823 78 I N 1.039 121.516 120.570 -0.155 0.000 2.567 78 I HA -0.219 3.951 4.170 -0.000 0.000 0.257 78 I C 1.667 177.708 176.117 -0.127 0.000 1.184 78 I CA 1.747 62.917 61.300 -0.216 0.000 1.451 78 I CB -0.919 36.801 38.000 -0.466 0.000 1.089 78 I HN 0.231 nan 8.210 nan 0.000 0.441 79 S N 0.353 115.999 115.700 -0.091 0.000 2.442 79 S HA -0.091 4.379 4.470 -0.000 0.000 0.236 79 S C 1.793 176.374 174.600 -0.033 0.000 1.007 79 S CA 1.307 59.472 58.200 -0.058 0.000 0.965 79 S CB -0.670 62.503 63.200 -0.046 0.000 0.773 79 S HN 0.542 nan 8.310 nan 0.000 0.504 80 S N 0.734 116.417 115.700 -0.029 0.000 2.575 80 S HA 0.455 4.925 4.470 -0.000 0.000 0.215 80 S C 0.199 174.815 174.600 0.027 0.000 0.966 80 S CA -0.285 57.909 58.200 -0.009 0.000 0.911 80 S CB -0.173 63.014 63.200 -0.022 0.000 0.780 80 S HN 0.429 nan 8.310 nan 0.000 0.514 81 L N 0.011 121.259 121.223 0.042 0.000 2.341 81 L HA 0.531 4.871 4.340 -0.000 0.000 0.267 81 L C -0.626 176.349 176.870 0.176 0.000 1.009 81 L CA -1.021 53.899 54.840 0.134 0.000 0.819 81 L CB 1.319 43.472 42.059 0.157 0.000 1.323 81 L HN 0.322 nan 8.230 nan 0.000 0.425 82 W N 2.758 124.108 121.300 0.083 0.000 2.216 82 W HA 0.477 5.137 4.660 -0.000 0.000 0.326 82 W C -1.083 175.446 176.519 0.016 0.000 1.319 82 W CA 0.058 57.420 57.345 0.028 0.000 1.213 82 W CB 0.759 30.224 29.460 0.008 0.000 1.171 82 W HN 0.084 nan 8.180 nan 0.000 0.557 83 V N 8.310 127.574 119.914 -1.084 0.000 2.709 83 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 83 V C -1.851 173.049 176.094 -1.991 0.000 1.062 83 V CA -2.169 59.377 62.300 -1.256 0.000 0.901 83 V CB 2.001 33.498 31.823 -0.544 0.000 1.003 83 V HN 0.464 nan 8.190 nan 0.000 0.425 84 P HA 0.115 nan 4.420 nan 0.000 0.268 84 P C -0.576 176.399 177.300 -0.542 0.000 1.204 84 P CA -0.059 62.336 63.100 -1.175 0.000 0.768 84 P CB 0.356 31.653 31.700 -0.672 0.000 0.842 85 D N 3.730 123.987 120.400 -0.237 0.000 2.801 85 D HA 0.061 4.701 4.640 -0.000 0.000 0.232 85 D C -0.092 176.240 176.300 0.053 0.000 1.128 85 D CA -0.051 53.913 54.000 -0.060 0.000 1.003 85 D CB -0.630 40.222 40.800 0.087 0.000 1.110 85 D HN 0.255 nan 8.370 nan 0.000 0.477 86 L N 0.510 121.740 121.223 0.012 0.000 2.397 86 L HA 0.550 4.890 4.340 -0.000 0.000 0.271 86 L C 0.553 177.480 176.870 0.095 0.000 1.148 86 L CA -0.571 54.330 54.840 0.102 0.000 0.825 86 L CB 1.119 43.235 42.059 0.094 0.000 1.117 86 L HN 0.303 nan 8.230 nan 0.000 0.456 87 A N 2.230 125.150 122.820 0.168 0.000 2.475 87 A HA 0.820 5.140 4.320 -0.000 0.000 0.301 87 A C -0.751 176.970 177.584 0.228 0.000 1.059 87 A CA -0.582 51.502 52.037 0.078 0.000 0.710 87 A CB 1.662 20.560 19.000 -0.170 0.000 1.288 87 A HN 0.724 nan 8.150 nan 0.000 0.408 88 A N 0.743 123.687 122.820 0.207 0.000 2.269 88 A HA 0.554 4.874 4.320 -0.000 0.000 0.302 88 A C -0.013 177.768 177.584 0.329 0.000 1.266 88 A CA -0.307 51.945 52.037 0.357 0.000 0.894 88 A CB -0.328 18.985 19.000 0.523 0.000 1.147 88 A HN 0.828 nan 8.150 nan 0.000 0.537 89 Y N 1.963 122.404 120.300 0.235 0.000 2.352 89 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 89 Y C 1.968 177.986 175.900 0.198 0.000 1.136 89 Y CA 1.877 60.126 58.100 0.247 0.000 1.227 89 Y CB 0.060 38.668 38.460 0.247 0.000 0.991 89 Y HN 0.824 nan 8.280 nan 0.000 0.545 90 N N -0.012 118.917 118.700 0.381 0.000 2.279 90 N HA 0.218 4.958 4.740 -0.000 0.000 0.226 90 N C -0.022 175.653 175.510 0.276 0.000 1.126 90 N CA 0.276 53.507 53.050 0.300 0.000 0.846 90 N CB -0.146 38.508 38.487 0.278 0.000 1.050 90 N HN 0.040 nan 8.380 nan 0.000 0.502 91 A N 1.128 124.047 122.820 0.166 0.000 2.388 91 A HA 0.479 4.799 4.320 -0.000 0.000 0.257 91 A C 1.073 178.582 177.584 -0.126 0.000 1.095 91 A CA -0.682 51.264 52.037 -0.151 0.000 0.791 91 A CB 0.026 18.882 19.000 -0.239 0.000 1.029 91 A HN 0.487 nan 8.150 nan 0.000 0.489 92 I N -0.180 120.280 120.570 -0.184 0.000 4.147 92 I HA 0.296 4.466 4.170 -0.000 0.000 0.329 92 I C 0.305 176.341 176.117 -0.134 0.000 1.424 92 I CA 0.152 61.386 61.300 -0.110 0.000 1.127 92 I CB -0.046 37.924 38.000 -0.050 0.000 1.128 92 I HN 0.439 nan 8.210 nan 0.000 0.417 93 S N 1.008 116.590 115.700 -0.198 0.000 2.627 93 S HA 0.526 4.996 4.470 -0.000 0.000 0.283 93 S C -0.533 173.960 174.600 -0.179 0.000 1.127 93 S CA -0.889 57.213 58.200 -0.164 0.000 0.863 93 S CB 1.977 65.089 63.200 -0.147 0.000 1.121 93 S HN 0.360 nan 8.310 nan 0.000 0.479 94 K N 0.379 120.694 120.400 -0.141 0.000 2.237 94 K HA 0.439 4.759 4.320 -0.000 0.000 0.270 94 K C -2.699 173.825 176.600 -0.127 0.000 1.015 94 K CA -1.461 54.743 56.287 -0.138 0.000 0.949 94 K CB -0.129 32.298 32.500 -0.121 0.000 0.976 94 K HN 0.397 nan 8.250 nan 0.000 0.472 95 P HA 0.055 nan 4.420 nan 0.000 0.276 95 P C -1.119 176.128 177.300 -0.089 0.000 1.243 95 P CA 0.046 63.091 63.100 -0.092 0.000 0.768 95 P CB 0.749 32.423 31.700 -0.043 0.000 0.856 96 E N 2.939 123.080 120.200 -0.099 0.000 2.089 96 E HA 0.239 4.589 4.350 -0.000 0.000 0.284 96 E C -0.682 175.862 176.600 -0.094 0.000 1.023 96 E CA -0.735 55.615 56.400 -0.084 0.000 0.819 96 E CB 0.609 30.265 29.700 -0.075 0.000 1.076 96 E HN 0.175 nan 8.360 nan 0.000 0.396 97 V N 7.189 127.061 119.914 -0.070 0.000 2.427 97 V HA 0.034 4.154 4.120 -0.000 0.000 0.268 97 V C 1.150 177.211 176.094 -0.055 0.000 1.046 97 V CA 0.054 62.315 62.300 -0.066 0.000 0.970 97 V CB 0.884 32.694 31.823 -0.022 0.000 1.001 97 V HN 0.791 nan 8.190 nan 0.000 0.476 98 L N 3.822 125.006 121.223 -0.065 0.000 2.529 98 L HA 0.146 4.486 4.340 -0.000 0.000 0.223 98 L C 1.070 177.914 176.870 -0.045 0.000 1.113 98 L CA 0.319 55.131 54.840 -0.046 0.000 0.861 98 L CB -0.114 41.925 42.059 -0.033 0.000 1.012 98 L HN 0.807 nan 8.230 nan 0.000 0.461 99 T N -3.188 111.331 114.554 -0.058 0.000 2.942 99 T HA 0.543 4.893 4.350 -0.000 0.000 0.289 99 T C -2.613 172.069 174.700 -0.030 0.000 1.044 99 T CA -2.137 59.923 62.100 -0.067 0.000 1.023 99 T CB 1.311 70.100 68.868 -0.132 0.000 1.123 99 T HN -0.275 nan 8.240 nan 0.000 0.512 100 P HA 0.135 nan 4.420 nan 0.000 0.264 100 P C -0.369 176.958 177.300 0.046 0.000 1.183 100 P CA -0.055 63.044 63.100 -0.002 0.000 0.763 100 P CB 0.173 31.864 31.700 -0.016 0.000 0.807 101 Q N 2.148 121.983 119.800 0.058 0.000 3.247 101 Q HA 0.232 4.572 4.340 -0.000 0.000 0.326 101 Q C -0.455 175.573 176.000 0.046 0.000 1.402 101 Q CA -0.042 55.830 55.803 0.114 0.000 0.994 101 Q CB -0.347 28.427 28.738 0.059 0.000 1.647 101 Q HN 0.413 nan 8.270 nan 0.000 0.523 102 L N 0.227 121.511 121.223 0.102 0.000 2.346 102 L HA 0.789 5.129 4.340 -0.000 0.000 0.274 102 L C -0.264 176.669 176.870 0.105 0.000 1.007 102 L CA -0.987 53.875 54.840 0.037 0.000 0.818 102 L CB 1.670 43.740 42.059 0.018 0.000 1.284 102 L HN 0.188 nan 8.230 nan 0.000 0.424 103 A N 2.211 125.045 122.820 0.023 0.000 2.330 103 A HA 0.831 5.151 4.320 -0.000 0.000 0.329 103 A C -0.755 176.841 177.584 0.020 0.000 1.135 103 A CA -0.623 51.456 52.037 0.070 0.000 0.817 103 A CB 1.490 20.477 19.000 -0.023 0.000 1.269 103 A HN 0.662 nan 8.150 nan 0.000 0.469 104 R N 0.394 120.898 120.500 0.006 0.000 2.294 104 R HA 0.578 4.918 4.340 -0.000 0.000 0.319 104 R C -1.496 174.788 176.300 -0.028 0.000 0.984 104 R CA -0.088 56.010 56.100 -0.004 0.000 0.861 104 R CB 1.002 31.296 30.300 -0.010 0.000 1.104 104 R HN 0.430 nan 8.270 nan 0.000 0.451 105 V N 5.506 125.439 119.914 0.031 0.000 2.444 105 V HA 0.407 4.527 4.120 -0.000 0.000 0.294 105 V C -0.325 175.850 176.094 0.134 0.000 1.022 105 V CA -0.895 61.438 62.300 0.056 0.000 0.850 105 V CB 1.857 33.757 31.823 0.129 0.000 0.992 105 V HN 0.515 nan 8.190 nan 0.000 0.426 106 V N 3.759 123.662 119.914 -0.019 0.000 2.743 106 V HA 0.221 4.341 4.120 -0.000 0.000 0.301 106 V C 1.560 177.367 176.094 -0.478 0.000 1.057 106 V CA 0.410 62.626 62.300 -0.141 0.000 1.006 106 V CB 1.780 33.515 31.823 -0.146 0.000 1.024 106 V HN 1.057 nan 8.190 nan 0.000 0.473 107 S N 1.136 116.290 115.700 -0.911 0.000 2.469 107 S HA -0.164 4.306 4.470 -0.000 0.000 0.238 107 S C 1.129 175.218 174.600 -0.851 0.000 0.998 107 S CA 1.166 58.312 58.200 -1.756 0.000 0.957 107 S CB -0.480 61.696 63.200 -1.707 0.000 0.764 107 S HN 0.966 nan 8.310 nan 0.000 0.514 108 D N 0.186 120.304 120.400 -0.470 0.000 2.340 108 D HA 0.256 4.896 4.640 -0.000 0.000 0.220 108 D C 1.410 177.599 176.300 -0.185 0.000 1.039 108 D CA 0.636 54.474 54.000 -0.270 0.000 0.866 108 D CB -0.596 40.092 40.800 -0.186 0.000 0.913 108 D HN 0.597 nan 8.370 nan 0.000 0.523 109 G N -0.247 108.437 108.800 -0.193 0.000 2.179 109 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.220 109 G C -0.138 174.696 174.900 -0.111 0.000 0.990 109 G CA -0.294 44.750 45.100 -0.093 0.000 0.646 109 G HN 0.277 nan 8.290 nan 0.000 0.517 110 E N 0.361 120.475 120.200 -0.143 0.000 2.384 110 E HA 0.448 4.798 4.350 -0.000 0.000 0.266 110 E C 0.255 176.705 176.600 -0.249 0.000 1.012 110 E CA 0.037 56.332 56.400 -0.175 0.000 0.901 110 E CB 1.875 31.496 29.700 -0.132 0.000 0.967 110 E HN 0.303 nan 8.360 nan 0.000 0.435 111 V N 3.969 123.610 119.914 -0.456 0.000 2.540 111 V HA 0.314 4.434 4.120 -0.000 0.000 0.302 111 V C -0.462 175.293 176.094 -0.564 0.000 1.035 111 V CA -0.988 60.949 62.300 -0.606 0.000 0.873 111 V CB 1.780 32.930 31.823 -1.122 0.000 0.992 111 V HN 0.430 nan 8.190 nan 0.000 0.428 112 L N 5.292 126.336 121.223 -0.299 0.000 2.319 112 L HA 0.633 4.973 4.340 -0.000 0.000 0.281 112 L C -1.464 175.412 176.870 0.010 0.000 1.005 112 L CA -0.332 54.428 54.840 -0.134 0.000 0.828 112 L CB 1.277 43.298 42.059 -0.063 0.000 1.227 112 L HN 0.657 nan 8.230 nan 0.000 0.415 113 Y N 6.071 126.342 120.300 -0.049 0.000 2.331 113 Y HA 0.622 5.172 4.550 -0.000 0.000 0.334 113 Y C -0.919 175.018 175.900 0.061 0.000 0.960 113 Y CA -1.329 56.800 58.100 0.048 0.000 1.130 113 Y CB 1.774 40.363 38.460 0.215 0.000 1.164 113 Y HN 0.730 nan 8.280 nan 0.000 0.458 114 M N 10.389 129.799 119.600 -0.317 0.000 2.389 114 M HA 0.366 4.846 4.480 -0.000 0.000 0.206 114 M C -2.870 173.150 176.300 -0.467 0.000 0.976 114 M CA -1.748 53.349 55.300 -0.338 0.000 0.648 114 M CB 0.736 33.216 32.600 -0.200 0.000 1.474 114 M HN 0.368 nan 8.290 nan 0.000 0.398 115 P HA 0.148 nan 4.420 nan 0.000 0.275 115 P C -0.673 176.479 177.300 -0.247 0.000 1.228 115 P CA -0.111 62.730 63.100 -0.432 0.000 0.786 115 P CB 1.399 32.829 31.700 -0.450 0.000 0.927 116 S N 2.177 117.764 115.700 -0.188 0.000 2.489 116 S HA 0.451 4.921 4.470 -0.000 0.000 0.277 116 S C -0.177 174.335 174.600 -0.147 0.000 1.230 116 S CA -0.645 57.545 58.200 -0.017 0.000 1.053 116 S CB -0.663 62.573 63.200 0.060 0.000 0.955 116 S HN 0.261 nan 8.310 nan 0.000 0.488 117 I N 4.767 125.136 120.570 -0.336 0.000 2.498 117 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 117 I C 0.102 175.898 176.117 -0.535 0.000 1.032 117 I CA -0.726 60.280 61.300 -0.492 0.000 1.073 117 I CB 1.975 39.573 38.000 -0.670 0.000 1.251 117 I HN 0.528 nan 8.210 nan 0.000 0.426 118 R N 5.832 126.174 120.500 -0.264 0.000 2.294 118 R HA 0.561 4.901 4.340 -0.000 0.000 0.319 118 R C -1.075 175.164 176.300 -0.102 0.000 0.984 118 R CA -0.305 55.711 56.100 -0.140 0.000 0.861 118 R CB 1.536 31.797 30.300 -0.065 0.000 1.104 118 R HN 0.717 nan 8.270 nan 0.000 0.451 119 Q N 2.789 122.591 119.800 0.003 0.000 2.435 119 Q HA 0.295 4.635 4.340 -0.000 0.000 0.282 119 Q C -1.621 174.277 176.000 -0.172 0.000 1.020 119 Q CA -0.854 54.880 55.803 -0.116 0.000 0.820 119 Q CB 2.132 30.781 28.738 -0.149 0.000 1.436 119 Q HN 0.566 nan 8.270 nan 0.000 0.395 120 R N 1.787 122.078 120.500 -0.349 0.000 2.428 120 R HA 0.619 4.959 4.340 -0.000 0.000 0.294 120 R C -1.362 174.624 176.300 -0.522 0.000 1.000 120 R CA -0.096 55.857 56.100 -0.244 0.000 0.960 120 R CB 0.752 30.982 30.300 -0.117 0.000 1.076 120 R HN 0.456 nan 8.270 nan 0.000 0.475 121 F N 0.068 120.054 119.950 0.060 0.000 2.588 121 F HA 0.301 4.828 4.527 -0.000 0.000 0.314 121 F C 0.162 175.992 175.800 0.049 0.000 1.069 121 F CA -0.783 57.253 58.000 0.060 0.000 0.931 121 F CB 2.271 41.308 39.000 0.062 0.000 1.260 121 F HN 0.312 nan 8.300 nan 0.000 0.465 122 S N 2.197 118.040 115.700 0.239 0.000 2.438 122 S HA 0.783 5.253 4.470 -0.000 0.000 0.293 122 S C -0.638 174.062 174.600 0.165 0.000 1.141 122 S CA -0.281 58.015 58.200 0.160 0.000 1.080 122 S CB -0.151 63.120 63.200 0.118 0.000 0.978 122 S HN 0.909 nan 8.310 nan 0.000 0.479 123 c N 2.454 121.132 118.600 0.131 0.000 3.284 123 c HA 0.589 5.159 4.570 -0.000 0.000 0.348 123 c C -0.916 173.222 174.090 0.080 0.000 1.448 123 c CA -0.984 55.405 56.329 0.099 0.000 1.223 123 c CB 0.458 43.020 42.510 0.087 0.000 1.588 123 c HN 0.642 nan 8.230 nan 0.000 0.451 124 D N 0.726 121.162 120.400 0.060 0.000 2.344 124 D HA 0.378 5.018 4.640 -0.000 0.000 0.253 124 D C 0.796 177.123 176.300 0.044 0.000 1.255 124 D CA 0.189 54.213 54.000 0.041 0.000 0.894 124 D CB 1.139 41.951 40.800 0.019 0.000 1.067 124 D HN 0.459 nan 8.370 nan 0.000 0.492 125 V N 2.647 122.587 119.914 0.044 0.000 3.650 125 V HA -0.023 4.097 4.120 -0.000 0.000 0.271 125 V C 1.012 177.086 176.094 -0.033 0.000 1.281 125 V CA 0.249 62.569 62.300 0.033 0.000 1.120 125 V CB -0.485 31.390 31.823 0.086 0.000 0.856 125 V HN 0.617 nan 8.190 nan 0.000 0.443 126 S N 1.201 116.886 115.700 -0.025 0.000 2.552 126 S HA 0.374 4.844 4.470 -0.000 0.000 0.289 126 S C 1.343 175.897 174.600 -0.077 0.000 1.304 126 S CA 0.484 58.662 58.200 -0.037 0.000 1.063 126 S CB 0.717 63.905 63.200 -0.021 0.000 0.848 126 S HN 1.319 nan 8.310 nan 0.000 0.499 127 G N 1.135 109.891 108.800 -0.073 0.000 2.159 127 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.256 127 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.256 127 G C 0.607 175.422 174.900 -0.141 0.000 0.977 127 G CA 0.194 45.238 45.100 -0.093 0.000 0.652 127 G HN 1.396 nan 8.290 nan 0.000 0.531 128 V N 0.272 120.085 119.914 -0.169 0.000 2.469 128 V HA -0.021 4.099 4.120 -0.000 0.000 0.251 128 V C 1.456 177.481 176.094 -0.115 0.000 1.064 128 V CA 2.804 64.961 62.300 -0.238 0.000 1.066 128 V CB 0.014 31.721 31.823 -0.193 0.000 0.667 128 V HN 0.405 nan 8.190 nan 0.000 0.461 129 D N 0.319 120.682 120.400 -0.062 0.000 3.123 129 D HA 0.255 4.894 4.640 -0.000 0.000 0.305 129 D C 0.157 176.429 176.300 -0.047 0.000 1.373 129 D CA 0.422 54.397 54.000 -0.043 0.000 0.889 129 D CB 0.026 40.812 40.800 -0.023 0.000 1.070 129 D HN 0.701 nan 8.370 nan 0.000 0.494 130 T N -3.878 110.639 114.554 -0.062 0.000 2.864 130 T HA 0.332 4.682 4.350 -0.000 0.000 0.289 130 T C 1.093 175.760 174.700 -0.056 0.000 1.082 130 T CA -0.645 61.424 62.100 -0.052 0.000 1.009 130 T CB 1.832 70.668 68.868 -0.053 0.000 1.234 130 T HN -0.145 nan 8.240 nan 0.000 0.526 131 E N 0.201 120.374 120.200 -0.045 0.000 2.153 131 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 131 E C 1.946 178.516 176.600 -0.050 0.000 0.988 131 E CA 1.653 58.028 56.400 -0.042 0.000 0.811 131 E CB -0.040 29.641 29.700 -0.033 0.000 0.746 131 E HN 0.731 nan 8.360 nan 0.000 0.466 132 S N -0.777 114.889 115.700 -0.058 0.000 2.524 132 S HA 0.193 4.663 4.470 -0.000 0.000 0.216 132 S C 0.972 175.518 174.600 -0.091 0.000 0.987 132 S CA 0.617 58.780 58.200 -0.063 0.000 0.909 132 S CB 0.373 63.541 63.200 -0.054 0.000 0.781 132 S HN 0.376 nan 8.310 nan 0.000 0.521 133 G N 0.968 109.697 108.800 -0.117 0.000 2.796 133 G HA2 0.217 4.177 3.960 -0.000 0.000 0.226 133 G HA3 0.217 4.177 3.960 -0.000 0.000 0.226 133 G C -0.083 174.674 174.900 -0.238 0.000 1.381 133 G CA -0.515 44.467 45.100 -0.197 0.000 0.867 133 G HN 1.385 nan 8.290 nan 0.000 0.552 134 A N -0.899 121.666 122.820 -0.425 0.000 2.279 134 A HA 0.870 5.190 4.320 -0.000 0.000 0.303 134 A C 0.438 177.885 177.584 -0.229 0.000 1.108 134 A CA 0.645 52.459 52.037 -0.371 0.000 0.830 134 A CB 1.178 19.837 19.000 -0.569 0.000 1.106 134 A HN 1.611 nan 8.150 nan 0.000 0.493 135 T N 1.254 115.757 114.554 -0.086 0.000 2.912 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.326 135 T C -0.714 174.003 174.700 0.028 0.000 1.080 135 T CA -0.204 61.889 62.100 -0.012 0.000 1.000 135 T CB 0.354 69.204 68.868 -0.031 0.000 1.008 135 T HN 0.759 nan 8.240 nan 0.000 0.473 136 c N 5.230 123.878 118.600 0.081 0.000 2.325 136 c HA 0.558 5.128 4.570 -0.000 0.000 0.347 136 c C 0.381 174.434 174.090 -0.061 0.000 1.263 136 c CA -0.686 55.660 56.329 0.028 0.000 1.806 136 c CB -0.828 41.696 42.510 0.023 0.000 2.405 136 c HN 0.825 nan 8.230 nan 0.000 0.537 137 R N 5.219 125.693 120.500 -0.043 0.000 2.294 137 R HA 0.637 4.977 4.340 -0.000 0.000 0.319 137 R C -0.956 175.298 176.300 -0.076 0.000 0.984 137 R CA -0.258 55.810 56.100 -0.053 0.000 0.861 137 R CB 1.200 31.488 30.300 -0.018 0.000 1.104 137 R HN 0.704 nan 8.270 nan 0.000 0.451 138 I N 2.936 123.431 120.570 -0.126 0.000 2.362 138 I HA 0.245 4.415 4.170 -0.000 0.000 0.289 138 I C -0.174 175.914 176.117 -0.049 0.000 0.994 138 I CA -0.532 60.668 61.300 -0.167 0.000 1.158 138 I CB 1.653 39.388 38.000 -0.442 0.000 1.315 138 I HN 0.343 nan 8.210 nan 0.000 0.451 139 K N 7.958 128.391 120.400 0.055 0.000 2.240 139 K HA 0.665 4.985 4.320 -0.000 0.000 0.271 139 K C -1.309 175.399 176.600 0.180 0.000 1.018 139 K CA -0.356 55.972 56.287 0.067 0.000 0.874 139 K CB 0.960 33.480 32.500 0.033 0.000 1.098 139 K HN 0.573 nan 8.250 nan 0.000 0.458 140 I N 3.242 123.898 120.570 0.143 0.000 2.498 140 I HA 0.542 4.712 4.170 -0.000 0.000 0.290 140 I C 0.027 176.284 176.117 0.235 0.000 1.032 140 I CA -0.775 60.665 61.300 0.234 0.000 1.073 140 I CB 2.295 40.383 38.000 0.146 0.000 1.251 140 I HN 0.855 nan 8.210 nan 0.000 0.426 141 G N 2.523 111.551 108.800 0.380 0.000 2.608 141 G HA2 0.359 4.319 3.960 -0.000 0.000 0.291 141 G HA3 0.359 4.319 3.960 -0.000 0.000 0.291 141 G C -1.389 173.751 174.900 0.401 0.000 1.425 141 G CA -0.557 44.753 45.100 0.351 0.000 0.787 141 G HN 0.464 nan 8.290 nan 0.000 0.484 142 S N -0.404 115.503 115.700 0.345 0.000 2.552 142 S HA 0.036 4.506 4.470 -0.000 0.000 0.289 142 S C 1.049 175.869 174.600 0.367 0.000 1.304 142 S CA -0.071 58.337 58.200 0.347 0.000 1.063 142 S CB 0.171 63.599 63.200 0.379 0.000 0.848 142 S HN 0.554 nan 8.310 nan 0.000 0.499 143 W N 3.610 124.945 121.300 0.059 0.000 2.453 143 W HA -0.082 4.578 4.660 -0.000 0.000 0.289 143 W C 1.728 178.167 176.519 -0.133 0.000 1.215 143 W CA 1.536 58.817 57.345 -0.106 0.000 1.297 143 W CB -0.259 29.106 29.460 -0.158 0.000 1.113 143 W HN 0.910 nan 8.180 nan 0.000 0.551 144 T N -3.966 110.617 114.554 0.048 0.000 3.043 144 T HA 0.178 4.528 4.350 -0.000 0.000 0.272 144 T C 0.004 174.663 174.700 -0.069 0.000 0.990 144 T CA -0.099 61.943 62.100 -0.097 0.000 0.897 144 T CB -0.349 68.430 68.868 -0.148 0.000 1.111 144 T HN -0.085 nan 8.240 nan 0.000 0.529 145 H N 2.895 122.119 119.070 0.255 0.000 2.551 145 H HA 0.386 4.942 4.556 -0.000 0.000 0.321 145 H C 0.119 175.505 175.328 0.096 0.000 1.028 145 H CA -0.630 55.473 56.048 0.091 0.000 1.215 145 H CB 0.969 30.784 29.762 0.089 0.000 1.414 145 H HN 0.591 nan 8.280 nan 0.000 0.480 146 H N 0.032 119.091 119.070 -0.019 0.000 2.408 146 H HA 0.056 4.612 4.556 -0.000 0.000 0.352 146 H C 1.414 176.656 175.328 -0.144 0.000 1.607 146 H CA -0.214 55.547 56.048 -0.479 0.000 1.445 146 H CB 0.327 29.624 29.762 -0.774 0.000 1.664 146 H HN 0.428 nan 8.280 nan 0.000 0.605 147 S N -0.648 115.107 115.700 0.093 0.000 2.447 147 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 147 S C 1.555 176.226 174.600 0.119 0.000 1.006 147 S CA 0.756 59.005 58.200 0.082 0.000 0.957 147 S CB -0.363 62.841 63.200 0.006 0.000 0.773 147 S HN 0.648 nan 8.310 nan 0.000 0.507 148 R N 0.481 121.117 120.500 0.227 0.000 2.299 148 R HA 0.215 4.555 4.340 -0.000 0.000 0.197 148 R C 1.819 178.200 176.300 0.134 0.000 0.971 148 R CA 1.008 57.205 56.100 0.162 0.000 1.030 148 R CB 0.005 30.392 30.300 0.144 0.000 0.932 148 R HN 0.637 nan 8.270 nan 0.000 0.477 149 E N -0.342 119.930 120.200 0.120 0.000 2.306 149 E HA 0.215 4.565 4.350 -0.000 0.000 0.201 149 E C 0.090 176.681 176.600 -0.015 0.000 0.874 149 E CA 0.278 56.680 56.400 0.004 0.000 0.972 149 E CB 0.845 30.521 29.700 -0.040 0.000 0.957 149 E HN 0.053 nan 8.360 nan 0.000 0.492 150 I N 1.773 122.382 120.570 0.065 0.000 2.466 150 I HA 0.154 4.324 4.170 -0.000 0.000 0.289 150 I C -0.575 175.609 176.117 0.112 0.000 1.026 150 I CA -0.702 60.652 61.300 0.089 0.000 1.078 150 I CB 2.047 40.132 38.000 0.143 0.000 1.249 150 I HN -0.021 nan 8.210 nan 0.000 0.429 151 S N 6.025 121.783 115.700 0.097 0.000 2.525 151 S HA 0.779 5.249 4.470 -0.000 0.000 0.290 151 S C -0.564 174.103 174.600 0.112 0.000 1.152 151 S CA -0.648 57.610 58.200 0.098 0.000 1.072 151 S CB 1.817 65.062 63.200 0.074 0.000 1.027 151 S HN 0.352 nan 8.310 nan 0.000 0.500 152 V N 0.731 120.710 119.914 0.110 0.000 2.409 152 V HA 0.641 4.761 4.120 -0.000 0.000 0.291 152 V C -1.009 175.138 176.094 0.089 0.000 1.020 152 V CA -0.724 61.644 62.300 0.112 0.000 0.848 152 V CB 0.853 32.749 31.823 0.122 0.000 0.990 152 V HN 0.875 nan 8.190 nan 0.000 0.430 153 D N 4.831 125.284 120.400 0.089 0.000 2.433 153 D HA 0.654 5.294 4.640 -0.000 0.000 0.236 153 D C -2.960 173.382 176.300 0.069 0.000 1.026 153 D CA -1.453 52.590 54.000 0.070 0.000 0.884 153 D CB 2.728 43.568 40.800 0.066 0.000 1.384 153 D HN 0.388 nan 8.370 nan 0.000 0.477 154 P HA 0.172 nan 4.420 nan 0.000 0.281 154 P C -0.724 176.607 177.300 0.053 0.000 1.252 154 P CA -0.496 62.633 63.100 0.048 0.000 0.778 154 P CB 0.470 32.191 31.700 0.034 0.000 0.895 155 T N 1.570 116.160 114.554 0.060 0.000 2.933 155 T HA 0.056 4.406 4.350 -0.000 0.000 0.263 155 T C 0.592 175.320 174.700 0.047 0.000 0.925 155 T CA 0.142 62.277 62.100 0.058 0.000 1.156 155 T CB -1.169 67.741 68.868 0.070 0.000 0.916 155 T HN 0.254 nan 8.240 nan 0.000 0.601 156 T N 4.016 118.593 114.554 0.039 0.000 4.099 156 T HA 0.040 4.390 4.350 -0.000 0.000 0.223 156 T C 0.717 175.434 174.700 0.029 0.000 0.968 156 T CA -0.268 61.850 62.100 0.030 0.000 0.966 156 T CB -0.336 68.546 68.868 0.024 0.000 1.328 156 T HN 0.540 nan 8.240 nan 0.000 0.783 157 E N 2.818 123.041 120.200 0.038 0.000 2.037 157 E HA -0.013 4.337 4.350 -0.000 0.000 0.253 157 E C 0.225 176.840 176.600 0.025 0.000 1.265 157 E CA -0.053 56.371 56.400 0.039 0.000 0.972 157 E CB 0.040 29.776 29.700 0.061 0.000 1.054 157 E HN 0.414 nan 8.360 nan 0.000 0.432 158 N N 2.746 121.456 118.700 0.016 0.000 3.243 158 N HA -0.005 4.735 4.740 -0.000 0.000 0.310 158 N C -0.161 175.346 175.510 -0.006 0.000 1.313 158 N CA 0.016 53.068 53.050 0.004 0.000 1.204 158 N CB 0.370 38.859 38.487 0.003 0.000 1.483 158 N HN 0.283 nan 8.380 nan 0.000 0.553 159 S N -0.562 115.131 115.700 -0.012 0.000 2.614 159 S HA 0.114 4.584 4.470 -0.000 0.000 0.265 159 S C 0.206 174.769 174.600 -0.062 0.000 1.303 159 S CA -0.905 57.268 58.200 -0.045 0.000 1.000 159 S CB 1.427 64.586 63.200 -0.068 0.000 0.935 159 S HN 0.231 nan 8.310 nan 0.000 0.551 160 D N 0.331 120.677 120.400 -0.090 0.000 2.478 160 D HA 0.019 4.659 4.640 -0.000 0.000 0.234 160 D C 0.694 176.943 176.300 -0.084 0.000 1.154 160 D CA 0.199 54.149 54.000 -0.083 0.000 0.874 160 D CB 0.422 41.165 40.800 -0.094 0.000 1.198 160 D HN 0.487 nan 8.370 nan 0.000 0.455 161 D N 0.889 121.255 120.400 -0.057 0.000 2.120 161 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 161 D C 0.897 177.171 176.300 -0.043 0.000 0.972 161 D CA 0.801 54.781 54.000 -0.034 0.000 0.837 161 D CB -0.226 40.548 40.800 -0.043 0.000 0.989 161 D HN 0.263 nan 8.370 nan 0.000 0.469 162 S N 1.028 116.684 115.700 -0.072 0.000 3.048 162 S HA -0.013 4.457 4.470 -0.000 0.000 0.254 162 S C 0.483 175.072 174.600 -0.017 0.000 1.084 162 S CA 0.115 58.302 58.200 -0.022 0.000 1.195 162 S CB -0.337 62.848 63.200 -0.024 0.000 0.870 162 S HN 0.181 nan 8.310 nan 0.000 0.483 163 E N 0.401 120.532 120.200 -0.115 0.000 2.174 163 E HA 0.208 4.558 4.350 -0.000 0.000 0.282 163 E C -0.361 176.000 176.600 -0.399 0.000 0.992 163 E CA -0.544 55.651 56.400 -0.341 0.000 0.803 163 E CB 0.406 29.796 29.700 -0.517 0.000 1.090 163 E HN 0.548 nan 8.360 nan 0.000 0.396 164 Y N 0.630 120.907 120.300 -0.038 0.000 4.784 164 Y HA -0.342 4.208 4.550 -0.000 0.000 0.278 164 Y C 0.368 176.190 175.900 -0.130 0.000 0.980 164 Y CA 0.151 58.153 58.100 -0.164 0.000 1.845 164 Y CB -1.680 36.481 38.460 -0.498 0.000 1.177 164 Y HN 0.531 nan 8.280 nan 0.000 0.460 165 F N 3.043 122.970 119.950 -0.040 0.000 2.578 165 F HA 0.286 4.813 4.527 -0.000 0.000 0.376 165 F C 0.969 176.755 175.800 -0.023 0.000 1.085 165 F CA 0.144 58.129 58.000 -0.024 0.000 1.260 165 F CB 0.721 39.717 39.000 -0.006 0.000 1.095 165 F HN -0.006 nan 8.300 nan 0.000 0.573 166 S N 5.022 120.348 115.700 -0.623 0.000 2.546 166 S HA -0.021 4.449 4.470 -0.000 0.000 0.290 166 S C 1.099 175.509 174.600 -0.317 0.000 1.290 166 S CA -0.119 57.841 58.200 -0.400 0.000 1.069 166 S CB 0.418 63.410 63.200 -0.346 0.000 0.846 166 S HN 0.832 nan 8.310 nan 0.000 0.495 167 Q N 3.797 123.397 119.800 -0.334 0.000 2.488 167 Q HA -0.082 4.258 4.340 -0.000 0.000 0.211 167 Q C 0.174 175.926 176.000 -0.414 0.000 0.967 167 Q CA 1.298 56.879 55.803 -0.371 0.000 0.926 167 Q CB -0.246 28.191 28.738 -0.501 0.000 0.992 167 Q HN 0.908 nan 8.270 nan 0.000 0.506 168 Y N 0.420 120.702 120.300 -0.031 0.000 2.458 168 Y HA 0.274 4.824 4.550 -0.000 0.000 0.254 168 Y C 1.168 177.060 175.900 -0.014 0.000 1.120 168 Y CA -0.567 57.521 58.100 -0.019 0.000 1.282 168 Y CB 0.250 38.696 38.460 -0.023 0.000 1.109 168 Y HN 0.023 nan 8.280 nan 0.000 0.526 169 S N 0.818 116.554 115.700 0.060 0.000 2.550 169 S HA -0.088 4.382 4.470 -0.000 0.000 0.285 169 S C 1.572 176.256 174.600 0.140 0.000 1.326 169 S CA -0.143 58.124 58.200 0.112 0.000 1.037 169 S CB 0.573 63.823 63.200 0.082 0.000 0.838 169 S HN 0.447 nan 8.310 nan 0.000 0.519 170 R N 1.267 121.825 120.500 0.096 0.000 2.276 170 R HA 0.111 4.451 4.340 -0.000 0.000 0.203 170 R C -0.435 175.625 176.300 -0.401 0.000 1.017 170 R CA 0.568 56.545 56.100 -0.205 0.000 1.010 170 R CB 0.062 30.115 30.300 -0.412 0.000 0.900 170 R HN 0.517 nan 8.270 nan 0.000 0.469 171 F N 0.148 120.242 119.950 0.239 0.000 2.523 171 F HA 0.278 4.805 4.527 -0.000 0.000 0.329 171 F C 0.180 176.164 175.800 0.307 0.000 1.061 171 F CA -1.129 57.041 58.000 0.282 0.000 0.967 171 F CB 1.292 40.519 39.000 0.379 0.000 1.218 171 F HN -0.086 nan 8.300 nan 0.000 0.480 172 E N 0.691 121.094 120.200 0.338 0.000 2.312 172 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 172 E C -1.492 175.070 176.600 -0.064 0.000 0.894 172 E CA -0.819 55.659 56.400 0.130 0.000 0.773 172 E CB 2.578 32.329 29.700 0.085 0.000 1.241 172 E HN 0.493 nan 8.360 nan 0.000 0.432 173 I N 2.942 123.323 120.570 -0.316 0.000 2.331 173 I HA 0.098 4.268 4.170 -0.000 0.000 0.292 173 I C 0.877 176.902 176.117 -0.154 0.000 0.998 173 I CA -0.450 60.658 61.300 -0.321 0.000 1.267 173 I CB 0.986 38.655 38.000 -0.551 0.000 1.386 173 I HN 0.574 nan 8.210 nan 0.000 0.476 174 L N 4.099 125.264 121.223 -0.096 0.000 2.168 174 L HA 0.218 4.558 4.340 -0.000 0.000 0.203 174 L C 0.193 177.021 176.870 -0.069 0.000 1.078 174 L CA 0.872 55.671 54.840 -0.068 0.000 0.780 174 L CB -0.004 42.023 42.059 -0.054 0.000 0.939 174 L HN 0.611 nan 8.230 nan 0.000 0.451 175 D N -1.727 118.626 120.400 -0.079 0.000 2.706 175 D HA 0.343 4.983 4.640 -0.000 0.000 0.227 175 D C -1.536 174.723 176.300 -0.069 0.000 1.233 175 D CA -0.135 53.828 54.000 -0.062 0.000 0.768 175 D CB 2.756 43.529 40.800 -0.046 0.000 1.490 175 D HN -0.344 nan 8.370 nan 0.000 0.458 176 V N 2.086 121.977 119.914 -0.038 0.000 2.483 176 V HA 0.658 4.778 4.120 -0.000 0.000 0.297 176 V C 0.053 176.149 176.094 0.004 0.000 1.027 176 V CA -0.599 61.698 62.300 -0.006 0.000 0.855 176 V CB 1.583 33.445 31.823 0.066 0.000 0.995 176 V HN 0.706 nan 8.190 nan 0.000 0.424 177 T N 1.972 116.526 114.554 0.000 0.000 2.887 177 T HA 0.749 5.099 4.350 -0.000 0.000 0.288 177 T C -0.827 173.877 174.700 0.006 0.000 1.021 177 T CA -0.940 61.160 62.100 0.002 0.000 1.000 177 T CB 2.242 71.105 68.868 -0.008 0.000 1.034 177 T HN 0.562 nan 8.240 nan 0.000 0.467 178 Q N 1.394 121.198 119.800 0.007 0.000 2.248 178 Q HA 0.616 4.956 4.340 -0.000 0.000 0.263 178 Q C -1.054 174.948 176.000 0.003 0.000 1.007 178 Q CA -1.129 54.678 55.803 0.006 0.000 0.877 178 Q CB 2.209 30.954 28.738 0.012 0.000 1.315 178 Q HN 0.629 nan 8.270 nan 0.000 0.454 179 K N 1.315 121.717 120.400 0.002 0.000 2.553 179 K HA 0.282 4.602 4.320 -0.000 0.000 0.250 179 K C -1.293 175.310 176.600 0.004 0.000 0.953 179 K CA -0.397 55.890 56.287 0.001 0.000 0.800 179 K CB 2.019 34.516 32.500 -0.005 0.000 1.243 179 K HN 0.515 nan 8.250 nan 0.000 0.435 180 K N 2.678 123.083 120.400 0.009 0.000 2.322 180 K HA 0.267 4.587 4.320 -0.000 0.000 0.283 180 K C -0.145 176.457 176.600 0.004 0.000 1.042 180 K CA -0.193 56.102 56.287 0.013 0.000 0.958 180 K CB 0.636 33.147 32.500 0.019 0.000 0.984 180 K HN 0.474 nan 8.250 nan 0.000 0.473 181 N N 0.555 119.257 118.700 0.003 0.000 2.321 181 N HA 0.268 5.008 4.740 -0.000 0.000 0.290 181 N C -1.267 174.246 175.510 0.004 0.000 1.212 181 N CA -0.687 52.358 53.050 -0.008 0.000 0.767 181 N CB 2.201 40.671 38.487 -0.028 0.000 1.494 181 N HN 0.251 nan 8.380 nan 0.000 0.479 182 S N 0.645 116.343 115.700 -0.004 0.000 2.561 182 S HA 0.595 5.065 4.470 -0.000 0.000 0.303 182 S C -0.674 173.914 174.600 -0.020 0.000 1.110 182 S CA -0.548 57.657 58.200 0.009 0.000 1.034 182 S CB 1.088 64.288 63.200 0.000 0.000 1.010 182 S HN 0.266 nan 8.310 nan 0.000 0.482 183 V N 2.944 122.853 119.914 -0.007 0.000 2.789 183 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 183 V C 0.106 176.101 176.094 -0.166 0.000 1.073 183 V CA -0.726 61.494 62.300 -0.133 0.000 0.921 183 V CB 2.341 34.026 31.823 -0.229 0.000 1.009 183 V HN 0.761 nan 8.190 nan 0.000 0.426 184 T N 2.704 117.070 114.554 -0.313 0.000 2.945 184 T HA 0.750 5.100 4.350 -0.000 0.000 0.286 184 T C -1.368 172.964 174.700 -0.614 0.000 1.025 184 T CA -0.154 61.811 62.100 -0.225 0.000 1.039 184 T CB 1.001 69.811 68.868 -0.097 0.000 1.068 184 T HN 0.488 nan 8.240 nan 0.000 0.497 185 Y N -0.258 120.085 120.300 0.072 0.000 2.512 185 Y HA 0.303 4.853 4.550 -0.000 0.000 0.348 185 Y C 1.619 177.527 175.900 0.013 0.000 0.990 185 Y CA -0.998 57.108 58.100 0.010 0.000 1.033 185 Y CB 1.563 39.980 38.460 -0.072 0.000 1.259 185 Y HN 0.615 nan 8.280 nan 0.000 0.461 186 S N 0.024 115.807 115.700 0.137 0.000 2.413 186 S HA -0.288 4.182 4.470 -0.000 0.000 0.237 186 S C 1.860 176.507 174.600 0.078 0.000 1.044 186 S CA 2.048 60.297 58.200 0.082 0.000 1.024 186 S CB -0.634 62.605 63.200 0.064 0.000 0.829 186 S HN 0.914 nan 8.310 nan 0.000 0.475 187 C N -0.075 119.277 119.300 0.087 0.000 2.432 187 C HA 0.289 4.749 4.460 -0.000 0.000 0.282 187 C C 1.044 176.076 174.990 0.071 0.000 1.388 187 C CA -1.516 57.532 59.018 0.049 0.000 1.777 187 C CB -1.884 25.852 27.740 -0.006 0.000 1.882 187 C HN 0.537 nan 8.230 nan 0.000 0.520 188 C N -0.001 119.371 119.300 0.120 0.000 2.985 188 C HA 0.516 4.976 4.460 -0.000 0.000 0.314 188 C C -1.433 173.641 174.990 0.140 0.000 1.215 188 C CA -0.598 58.513 59.018 0.155 0.000 1.414 188 C CB 1.480 29.381 27.740 0.269 0.000 1.842 188 C HN 0.224 nan 8.230 nan 0.000 0.477 189 P HA 0.045 nan 4.420 nan 0.000 0.231 189 P C 0.097 177.391 177.300 -0.009 0.000 1.168 189 P CA 1.142 64.259 63.100 0.030 0.000 0.779 189 P CB 0.637 32.339 31.700 0.003 0.000 0.844 190 E N -0.400 119.787 120.200 -0.022 0.000 2.249 190 E HA 0.597 4.947 4.350 -0.000 0.000 0.263 190 E C -0.514 176.004 176.600 -0.136 0.000 0.950 190 E CA -1.166 55.129 56.400 -0.176 0.000 0.827 190 E CB 1.766 31.178 29.700 -0.479 0.000 1.220 190 E HN -0.091 nan 8.360 nan 0.000 0.411 191 A N 1.370 124.082 122.820 -0.181 0.000 2.354 191 A HA 0.419 4.739 4.320 -0.000 0.000 0.269 191 A C -1.321 176.154 177.584 -0.181 0.000 1.109 191 A CA -0.100 51.891 52.037 -0.077 0.000 0.800 191 A CB 0.056 19.022 19.000 -0.057 0.000 1.045 191 A HN 0.483 nan 8.150 nan 0.000 0.489 192 Y N 0.621 121.005 120.300 0.139 0.000 2.393 192 Y HA 0.366 4.916 4.550 -0.000 0.000 0.341 192 Y C 0.526 176.504 175.900 0.130 0.000 0.988 192 Y CA -0.397 57.818 58.100 0.190 0.000 1.078 192 Y CB 1.643 40.277 38.460 0.290 0.000 1.203 192 Y HN 0.692 nan 8.280 nan 0.000 0.453 193 E N 2.341 122.687 120.200 0.243 0.000 2.301 193 E HA 0.296 4.646 4.350 -0.000 0.000 0.275 193 E C -1.246 175.447 176.600 0.155 0.000 1.030 193 E CA -0.600 55.893 56.400 0.155 0.000 0.852 193 E CB 1.083 30.854 29.700 0.119 0.000 1.060 193 E HN 0.655 nan 8.360 nan 0.000 0.401 194 D N -0.556 119.893 120.400 0.081 0.000 2.581 194 D HA 0.401 5.041 4.640 -0.000 0.000 0.232 194 D C -1.234 175.090 176.300 0.039 0.000 1.143 194 D CA -0.783 53.247 54.000 0.051 0.000 0.881 194 D CB 1.264 42.025 40.800 -0.064 0.000 1.500 194 D HN 0.094 nan 8.370 nan 0.000 0.458 195 V N 0.701 120.643 119.914 0.046 0.000 2.435 195 V HA 0.365 4.485 4.120 -0.000 0.000 0.290 195 V C -0.157 175.943 176.094 0.009 0.000 1.030 195 V CA -0.704 61.613 62.300 0.028 0.000 0.881 195 V CB 1.348 33.193 31.823 0.038 0.000 0.983 195 V HN 0.559 nan 8.190 nan 0.000 0.445 196 E N 2.940 123.138 120.200 -0.004 0.000 2.134 196 E HA 0.478 4.828 4.350 -0.000 0.000 0.278 196 E C -1.221 175.369 176.600 -0.017 0.000 0.959 196 E CA -0.397 55.994 56.400 -0.015 0.000 0.783 196 E CB 1.997 31.686 29.700 -0.018 0.000 1.095 196 E HN 0.474 nan 8.360 nan 0.000 0.399 197 V N 3.222 123.118 119.914 -0.031 0.000 2.347 197 V HA 0.189 4.309 4.120 -0.000 0.000 0.280 197 V C -0.231 175.847 176.094 -0.027 0.000 1.021 197 V CA -0.569 61.721 62.300 -0.017 0.000 0.847 197 V CB 1.509 33.319 31.823 -0.022 0.000 0.990 197 V HN 0.583 nan 8.190 nan 0.000 0.444 198 S N 5.895 121.582 115.700 -0.021 0.000 2.420 198 S HA 0.492 4.962 4.470 -0.000 0.000 0.313 198 S C -0.424 174.131 174.600 -0.074 0.000 1.079 198 S CA -0.349 57.824 58.200 -0.045 0.000 1.104 198 S CB 0.906 64.087 63.200 -0.031 0.000 0.969 198 S HN 0.577 nan 8.310 nan 0.000 0.471 199 L N 5.051 126.181 121.223 -0.154 0.000 2.259 199 L HA 0.386 4.726 4.340 -0.000 0.000 0.288 199 L C -0.016 176.812 176.870 -0.069 0.000 1.051 199 L CA -0.018 54.651 54.840 -0.284 0.000 0.824 199 L CB 0.287 41.909 42.059 -0.729 0.000 1.206 199 L HN 0.616 nan 8.230 nan 0.000 0.429 200 N N 5.426 124.095 118.700 -0.051 0.000 2.426 200 N HA 0.464 5.204 4.740 -0.000 0.000 0.257 200 N C -1.384 174.155 175.510 0.048 0.000 1.002 200 N CA -0.424 52.625 53.050 -0.002 0.000 0.942 200 N CB 0.616 39.076 38.487 -0.046 0.000 1.112 200 N HN 0.507 nan 8.380 nan 0.000 0.499 201 F N 1.819 121.667 119.950 -0.169 0.000 2.662 201 F HA 0.642 5.169 4.527 -0.000 0.000 0.312 201 F C -1.233 174.551 175.800 -0.026 0.000 1.113 201 F CA -1.174 56.738 58.000 -0.147 0.000 0.951 201 F CB 1.068 39.924 39.000 -0.240 0.000 1.344 201 F HN 0.425 nan 8.300 nan 0.000 0.462 202 R N 0.880 121.395 120.500 0.025 0.000 2.752 202 R HA 0.602 4.942 4.340 -0.000 0.000 0.271 202 R C -1.796 174.625 176.300 0.202 0.000 1.026 202 R CA -1.340 54.749 56.100 -0.018 0.000 0.901 202 R CB 1.383 31.642 30.300 -0.069 0.000 1.243 202 R HN 0.590 nan 8.270 nan 0.000 0.463 203 K N 1.719 122.160 120.400 0.068 0.000 2.412 203 K HA 0.126 4.446 4.320 -0.000 0.000 0.281 203 K C -0.402 176.155 176.600 -0.072 0.000 1.027 203 K CA 0.071 56.285 56.287 -0.120 0.000 0.989 203 K CB 0.695 33.097 32.500 -0.162 0.000 0.935 203 K HN 0.312 nan 8.250 nan 0.000 0.475 204 K N 1.576 121.927 120.400 -0.083 0.000 2.527 204 K HA -0.035 4.285 4.320 -0.000 0.000 0.278 204 K C 0.783 177.357 176.600 -0.044 0.000 0.981 204 K CA 0.228 56.494 56.287 -0.035 0.000 1.009 204 K CB 0.358 32.844 32.500 -0.024 0.000 0.895 204 K HN 0.811 nan 8.250 nan 0.000 0.493 205 G N 0.000 108.785 108.800 -0.025 0.000 5.446 205 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 205 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 205 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 205 G HN 0.000 nan 8.290 nan 0.000 0.925