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 1a8r_1_H DATA FIRST_RESID 1 DATA SEQUENCE PSLSKEAALV HEALVARGLE TPLRPPVHEM DNETRKSLIA GHMTEIMQLL DATA SEQUENCE NLDLADDSLM ETPHRIAKMY VDEIFSGLDY ANFPKITLIE NKMKVDEMVT DATA SEQUENCE VRDITLTSTC ESHFVTIDGK ATVAYIPKDS VIGLSKINRI VQFFAQRPQV DATA SEQUENCE QERLTQQILI ALQTLLGTNN VAVSIDAVHY CVKARGIRDA TSATTTTSLG DATA SEQUENCE GLFKSSQNTR HEFLRAVRHH N VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.309 177.300 0.015 0.000 1.155 1 P CA 0.000 63.108 63.100 0.013 0.000 0.800 1 P CB 0.000 31.706 31.700 0.010 0.000 0.726 2 S N -0.641 115.068 115.700 0.015 0.000 2.761 2 S HA 0.500 4.970 4.470 -0.000 0.000 0.290 2 S C -1.451 173.160 174.600 0.017 0.000 1.222 2 S CA -0.770 57.440 58.200 0.017 0.000 0.954 2 S CB -0.085 63.120 63.200 0.008 0.000 1.281 2 S HN 0.089 nan 8.310 nan 0.000 0.527 3 L N 2.822 124.052 121.223 0.012 0.000 2.483 3 L HA 0.303 4.643 4.340 -0.000 0.000 0.275 3 L C 0.988 177.847 176.870 -0.019 0.000 1.220 3 L CA -0.272 54.570 54.840 0.003 0.000 0.833 3 L CB 0.454 42.497 42.059 -0.026 0.000 1.102 3 L HN 0.798 nan 8.230 nan 0.000 0.490 4 S N 1.552 117.239 115.700 -0.021 0.000 2.624 4 S HA 0.155 4.625 4.470 -0.000 0.000 0.263 4 S C 0.837 175.396 174.600 -0.068 0.000 1.287 4 S CA -0.654 57.532 58.200 -0.023 0.000 0.990 4 S CB 1.176 64.384 63.200 0.013 0.000 0.950 4 S HN 0.598 nan 8.310 nan 0.000 0.561 5 K N 0.751 121.121 120.400 -0.050 0.000 2.032 5 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 5 K C 2.115 178.652 176.600 -0.106 0.000 1.048 5 K CA 1.998 58.247 56.287 -0.064 0.000 0.927 5 K CB -0.362 32.116 32.500 -0.036 0.000 0.712 5 K HN 0.642 nan 8.250 nan 0.000 0.441 6 E N 0.778 120.920 120.200 -0.096 0.000 2.058 6 E HA -0.185 4.165 4.350 -0.000 0.000 0.194 6 E C 1.946 178.283 176.600 -0.439 0.000 0.997 6 E CA 1.442 57.756 56.400 -0.143 0.000 0.801 6 E CB -0.320 29.396 29.700 0.027 0.000 0.746 6 E HN 0.350 nan 8.360 nan 0.000 0.450 7 A N 1.145 123.611 122.820 -0.590 0.000 1.883 7 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 7 A C 2.395 179.636 177.584 -0.571 0.000 1.186 7 A CA 2.265 53.783 52.037 -0.864 0.000 0.624 7 A CB -1.085 17.680 19.000 -0.391 0.000 0.822 7 A HN 0.302 nan 8.150 nan 0.000 0.444 8 A N -0.257 122.363 122.820 -0.332 0.000 1.865 8 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 8 A C 2.222 179.677 177.584 -0.216 0.000 1.191 8 A CA 1.619 53.514 52.037 -0.236 0.000 0.623 8 A CB -0.751 18.161 19.000 -0.147 0.000 0.826 8 A HN 0.485 nan 8.150 nan 0.000 0.444 9 L N -0.567 120.547 121.223 -0.181 0.000 1.989 9 L HA -0.207 4.133 4.340 -0.000 0.000 0.211 9 L C 2.604 179.404 176.870 -0.116 0.000 1.071 9 L CA 1.546 56.309 54.840 -0.127 0.000 0.749 9 L CB -0.846 41.161 42.059 -0.088 0.000 0.890 9 L HN 0.267 nan 8.230 nan 0.000 0.431 10 V N -0.504 119.330 119.914 -0.134 0.000 2.252 10 V HA -0.367 3.753 4.120 -0.000 0.000 0.249 10 V C 2.554 178.670 176.094 0.037 0.000 1.056 10 V CA 2.316 64.612 62.300 -0.007 0.000 1.022 10 V CB -0.840 31.006 31.823 0.038 0.000 0.641 10 V HN 0.527 nan 8.190 nan 0.000 0.445 11 H N 0.543 119.414 119.070 -0.331 0.000 2.352 11 H HA -0.166 4.390 4.556 -0.000 0.000 0.299 11 H C 2.252 177.473 175.328 -0.178 0.000 1.097 11 H CA 2.324 58.128 56.048 -0.406 0.000 1.311 11 H CB -0.167 29.055 29.762 -0.900 0.000 1.377 11 H HN 0.584 nan 8.280 nan 0.000 0.504 12 E N -0.089 119.963 120.200 -0.247 0.000 2.017 12 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 12 E C 2.484 179.003 176.600 -0.135 0.000 0.997 12 E CA 1.031 57.281 56.400 -0.249 0.000 0.804 12 E CB -0.263 29.331 29.700 -0.178 0.000 0.757 12 E HN 0.553 nan 8.360 nan 0.000 0.448 13 A N 1.373 124.150 122.820 -0.071 0.000 1.892 13 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 13 A C 2.245 179.823 177.584 -0.010 0.000 1.188 13 A CA 1.465 53.484 52.037 -0.031 0.000 0.631 13 A CB -0.868 18.128 19.000 -0.007 0.000 0.822 13 A HN 0.153 nan 8.150 nan 0.000 0.447 14 L N -0.689 120.555 121.223 0.035 0.000 2.046 14 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 14 L C 2.537 179.433 176.870 0.042 0.000 1.077 14 L CA 1.214 56.095 54.840 0.070 0.000 0.747 14 L CB -0.709 41.467 42.059 0.195 0.000 0.896 14 L HN 0.261 nan 8.230 nan 0.000 0.432 15 V N 0.225 120.136 119.914 -0.004 0.000 2.407 15 V HA -0.286 3.834 4.120 -0.000 0.000 0.248 15 V C 2.800 178.868 176.094 -0.043 0.000 1.055 15 V CA 1.730 64.004 62.300 -0.043 0.000 1.049 15 V CB -0.927 30.792 31.823 -0.173 0.000 0.662 15 V HN 0.474 nan 8.190 nan 0.000 0.455 16 A N 0.353 123.140 122.820 -0.055 0.000 1.883 16 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 16 A C 2.215 179.784 177.584 -0.025 0.000 1.186 16 A CA 1.981 53.992 52.037 -0.043 0.000 0.624 16 A CB -0.460 18.513 19.000 -0.045 0.000 0.822 16 A HN 0.459 nan 8.150 nan 0.000 0.444 17 R N -0.959 119.531 120.500 -0.016 0.000 2.313 17 R HA 0.236 4.576 4.340 -0.000 0.000 0.199 17 R C 1.280 177.577 176.300 -0.004 0.000 0.958 17 R CA 0.585 56.679 56.100 -0.010 0.000 1.047 17 R CB -0.787 29.506 30.300 -0.011 0.000 0.955 17 R HN 0.832 nan 8.270 nan 0.000 0.481 18 G N 0.351 109.152 108.800 0.001 0.000 2.198 18 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 18 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 18 G C 0.498 175.409 174.900 0.019 0.000 1.025 18 G CA 0.372 45.478 45.100 0.009 0.000 0.769 18 G HN 0.401 nan 8.290 nan 0.000 0.507 19 L N -0.530 120.708 121.223 0.025 0.000 2.592 19 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 19 L C 1.202 178.110 176.870 0.063 0.000 1.127 19 L CA -0.206 54.650 54.840 0.026 0.000 0.884 19 L CB -0.004 42.054 42.059 -0.001 0.000 1.065 19 L HN 0.179 nan 8.230 nan 0.000 0.457 20 E N 1.093 121.355 120.200 0.104 0.000 2.413 20 E HA 0.037 4.387 4.350 -0.000 0.000 0.263 20 E C -0.012 176.653 176.600 0.109 0.000 1.015 20 E CA 0.213 56.711 56.400 0.163 0.000 0.916 20 E CB 0.823 30.657 29.700 0.223 0.000 0.947 20 E HN -0.001 nan 8.360 nan 0.000 0.440 21 T N 4.719 119.341 114.554 0.114 0.000 2.916 21 T HA 0.112 4.462 4.350 -0.000 0.000 0.303 21 T C -2.161 172.561 174.700 0.036 0.000 1.025 21 T CA -0.962 61.168 62.100 0.050 0.000 1.142 21 T CB 0.223 69.102 68.868 0.018 0.000 0.947 21 T HN 0.131 nan 8.240 nan 0.000 0.544 22 P HA 0.150 nan 4.420 nan 0.000 0.248 22 P C -0.963 176.332 177.300 -0.008 0.000 1.254 22 P CA 0.022 63.125 63.100 0.004 0.000 1.252 22 P CB -0.122 31.573 31.700 -0.008 0.000 1.465 23 L N 3.441 124.674 121.223 0.017 0.000 2.386 23 L HA 0.485 4.825 4.340 -0.000 0.000 0.271 23 L C -0.179 176.708 176.870 0.028 0.000 0.993 23 L CA -0.813 54.033 54.840 0.011 0.000 0.819 23 L CB 1.788 43.860 42.059 0.021 0.000 1.294 23 L HN 0.071 nan 8.230 nan 0.000 0.414 24 R N 4.040 124.549 120.500 0.015 0.000 2.428 24 R HA 0.543 4.883 4.340 -0.000 0.000 0.294 24 R C -2.191 174.122 176.300 0.023 0.000 1.000 24 R CA -1.605 54.504 56.100 0.015 0.000 0.960 24 R CB 0.386 30.686 30.300 0.001 0.000 1.076 24 R HN 0.499 nan 8.270 nan 0.000 0.475 25 P HA 0.043 nan 4.420 nan 0.000 0.268 25 P C -2.384 174.920 177.300 0.006 0.000 1.208 25 P CA -0.913 62.204 63.100 0.028 0.000 0.777 25 P CB 0.067 31.778 31.700 0.019 0.000 0.875 26 P HA -0.067 nan 4.420 nan 0.000 0.250 26 P C 0.767 178.043 177.300 -0.041 0.000 1.198 26 P CA 0.436 63.540 63.100 0.006 0.000 1.118 26 P CB -0.123 31.593 31.700 0.026 0.000 1.208 27 V N 1.998 121.860 119.914 -0.086 0.000 2.407 27 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 27 V C 0.691 176.509 176.094 -0.461 0.000 1.055 27 V CA 1.534 63.678 62.300 -0.260 0.000 1.049 27 V CB -1.003 30.667 31.823 -0.256 0.000 0.662 27 V HN 0.594 nan 8.190 nan 0.000 0.455 28 H N -1.848 117.237 119.070 0.024 0.000 2.954 28 H HA 0.339 4.895 4.556 -0.000 0.000 0.361 28 H C -0.603 174.741 175.328 0.026 0.000 1.122 28 H CA -0.606 55.456 56.048 0.023 0.000 1.217 28 H CB 1.237 31.013 29.762 0.023 0.000 1.776 28 H HN 0.167 nan 8.280 nan 0.000 0.533 29 E N 3.239 123.530 120.200 0.151 0.000 2.346 29 E HA 0.059 4.409 4.350 -0.000 0.000 0.317 29 E C -0.457 176.193 176.600 0.082 0.000 1.404 29 E CA -0.178 56.277 56.400 0.092 0.000 1.534 29 E CB 0.344 30.084 29.700 0.068 0.000 1.309 29 E HN 0.308 nan 8.360 nan 0.000 0.499 30 M N 1.925 121.580 119.600 0.091 0.000 2.188 30 M HA 0.086 4.566 4.480 -0.000 0.000 0.357 30 M C 0.001 176.332 176.300 0.051 0.000 1.204 30 M CA -0.470 54.867 55.300 0.062 0.000 1.095 30 M CB 0.849 33.487 32.600 0.063 0.000 1.604 30 M HN 0.076 nan 8.290 nan 0.000 0.464 31 D N 3.126 123.549 120.400 0.038 0.000 2.488 31 D HA -0.050 4.590 4.640 -0.000 0.000 0.238 31 D C 0.415 176.736 176.300 0.036 0.000 1.138 31 D CA 0.314 54.334 54.000 0.034 0.000 0.873 31 D CB 0.755 41.571 40.800 0.027 0.000 1.183 31 D HN 0.743 nan 8.370 nan 0.000 0.458 32 N N 2.805 121.526 118.700 0.036 0.000 2.182 32 N HA -0.228 4.512 4.740 -0.000 0.000 0.192 32 N C 1.254 176.780 175.510 0.026 0.000 1.007 32 N CA 1.445 54.516 53.050 0.035 0.000 0.873 32 N CB -0.020 38.484 38.487 0.030 0.000 0.998 32 N HN 0.589 nan 8.380 nan 0.000 0.436 33 E N -0.656 119.558 120.200 0.023 0.000 2.160 33 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 33 E C 1.502 178.114 176.600 0.020 0.000 0.991 33 E CA 1.424 57.836 56.400 0.019 0.000 0.810 33 E CB -0.127 29.587 29.700 0.023 0.000 0.742 33 E HN 0.411 nan 8.360 nan 0.000 0.466 34 T N 0.476 115.045 114.554 0.025 0.000 2.812 34 T HA -0.047 4.303 4.350 -0.000 0.000 0.264 34 T C 1.781 176.502 174.700 0.036 0.000 1.042 34 T CA 0.647 62.762 62.100 0.026 0.000 1.140 34 T CB -0.039 68.843 68.868 0.023 0.000 0.870 34 T HN 0.094 nan 8.240 nan 0.000 0.445 35 R N 1.153 121.681 120.500 0.046 0.000 2.073 35 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 35 R C 2.571 178.908 176.300 0.062 0.000 1.134 35 R CA 1.187 57.327 56.100 0.067 0.000 0.952 35 R CB -0.150 30.195 30.300 0.075 0.000 0.850 35 R HN 0.351 nan 8.270 nan 0.000 0.433 36 K N 0.364 120.782 120.400 0.031 0.000 2.103 36 K HA -0.131 4.189 4.320 -0.000 0.000 0.207 36 K C 2.269 178.863 176.600 -0.011 0.000 1.048 36 K CA 1.902 58.184 56.287 -0.009 0.000 0.930 36 K CB -0.114 32.347 32.500 -0.066 0.000 0.716 36 K HN 0.230 nan 8.250 nan 0.000 0.444 37 S N 1.355 117.060 115.700 0.007 0.000 2.383 37 S HA -0.089 4.381 4.470 -0.000 0.000 0.227 37 S C 2.088 176.695 174.600 0.011 0.000 1.026 37 S CA 0.764 58.971 58.200 0.012 0.000 0.981 37 S CB -0.538 62.672 63.200 0.016 0.000 0.818 37 S HN 0.156 nan 8.310 nan 0.000 0.472 38 L N 0.815 122.056 121.223 0.030 0.000 2.056 38 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 38 L C 2.623 179.560 176.870 0.111 0.000 1.078 38 L CA 1.211 56.072 54.840 0.035 0.000 0.749 38 L CB -0.554 41.556 42.059 0.085 0.000 0.901 38 L HN 0.286 nan 8.230 nan 0.000 0.433 39 I N -0.179 120.491 120.570 0.165 0.000 2.179 39 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 39 I C 2.791 178.995 176.117 0.144 0.000 1.088 39 I CA 1.179 62.614 61.300 0.226 0.000 1.357 39 I CB -0.470 37.653 38.000 0.206 0.000 1.051 39 I HN 0.205 nan 8.210 nan 0.000 0.409 40 A N 0.932 123.783 122.820 0.053 0.000 1.940 40 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 40 A C 2.413 180.010 177.584 0.021 0.000 1.176 40 A CA 1.955 54.003 52.037 0.019 0.000 0.631 40 A CB -1.388 17.611 19.000 -0.002 0.000 0.814 40 A HN 0.484 nan 8.150 nan 0.000 0.446 41 G N -1.434 107.357 108.800 -0.016 0.000 2.418 41 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 41 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 41 G C 1.519 176.367 174.900 -0.086 0.000 1.158 41 G CA 1.040 46.090 45.100 -0.083 0.000 0.771 41 G HN 0.657 nan 8.290 nan 0.000 0.545 42 H N -0.139 118.952 119.070 0.036 0.000 2.353 42 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 42 H C 2.780 178.133 175.328 0.041 0.000 1.090 42 H CA 1.356 57.428 56.048 0.041 0.000 1.327 42 H CB -0.138 29.657 29.762 0.055 0.000 1.383 42 H HN 0.187 nan 8.280 nan 0.000 0.508 43 M N 0.197 119.895 119.600 0.163 0.000 2.159 43 M HA -0.115 4.365 4.480 -0.000 0.000 0.263 43 M C 2.289 178.624 176.300 0.059 0.000 1.063 43 M CA 1.088 56.446 55.300 0.098 0.000 1.110 43 M CB -1.224 31.409 32.600 0.054 0.000 1.374 43 M HN 0.149 nan 8.290 nan 0.000 0.411 44 T N 0.488 115.066 114.554 0.040 0.000 2.684 44 T HA -0.138 4.212 4.350 -0.000 0.000 0.267 44 T C 1.794 176.510 174.700 0.027 0.000 1.036 44 T CA 1.231 63.345 62.100 0.023 0.000 1.148 44 T CB -0.100 68.773 68.868 0.008 0.000 0.863 44 T HN 0.334 nan 8.240 nan 0.000 0.436 45 E N 0.815 121.034 120.200 0.032 0.000 2.038 45 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 45 E C 2.305 178.932 176.600 0.046 0.000 1.000 45 E CA 1.004 57.426 56.400 0.037 0.000 0.803 45 E CB -0.481 29.250 29.700 0.053 0.000 0.750 45 E HN 0.504 nan 8.360 nan 0.000 0.448 46 I N 0.814 121.422 120.570 0.063 0.000 2.118 46 I HA -0.334 3.836 4.170 -0.000 0.000 0.241 46 I C 2.698 178.839 176.117 0.040 0.000 1.070 46 I CA 1.324 62.658 61.300 0.056 0.000 1.327 46 I CB -0.308 37.734 38.000 0.069 0.000 1.034 46 I HN 0.112 nan 8.210 nan 0.000 0.405 47 M N -0.421 119.202 119.600 0.037 0.000 2.202 47 M HA -0.267 4.213 4.480 -0.000 0.000 0.262 47 M C 2.277 178.589 176.300 0.021 0.000 1.063 47 M CA 1.784 57.100 55.300 0.026 0.000 1.097 47 M CB -0.421 32.192 32.600 0.021 0.000 1.382 47 M HN 0.297 nan 8.290 nan 0.000 0.413 48 Q N 0.195 120.008 119.800 0.021 0.000 2.123 48 Q HA -0.062 4.278 4.340 -0.000 0.000 0.199 48 Q C 2.055 178.066 176.000 0.018 0.000 0.966 48 Q CA 1.056 56.870 55.803 0.017 0.000 0.845 48 Q CB -0.095 28.652 28.738 0.015 0.000 0.907 48 Q HN 0.525 nan 8.270 nan 0.000 0.439 49 L N 0.309 121.546 121.223 0.022 0.000 2.191 49 L HA -0.154 4.186 4.340 -0.000 0.000 0.212 49 L C 1.771 178.652 176.870 0.019 0.000 1.103 49 L CA 0.762 55.615 54.840 0.021 0.000 0.769 49 L CB -0.101 41.973 42.059 0.026 0.000 0.908 49 L HN 0.242 nan 8.230 nan 0.000 0.438 50 L N -0.312 120.923 121.223 0.021 0.000 2.612 50 L HA 0.075 4.415 4.340 -0.000 0.000 0.230 50 L C 0.404 177.283 176.870 0.015 0.000 1.140 50 L CA -0.105 54.746 54.840 0.019 0.000 0.896 50 L CB -0.263 41.809 42.059 0.022 0.000 1.065 50 L HN 0.360 nan 8.230 nan 0.000 0.447 51 N N -0.027 118.681 118.700 0.014 0.000 2.741 51 N HA -0.182 4.558 4.740 -0.000 0.000 0.251 51 N C -0.138 175.378 175.510 0.009 0.000 1.112 51 N CA 0.767 53.824 53.050 0.011 0.000 0.750 51 N CB -1.638 36.855 38.487 0.010 0.000 1.119 51 N HN 0.312 nan 8.380 nan 0.000 0.561 52 L N 0.711 121.941 121.223 0.011 0.000 2.380 52 L HA 0.162 4.502 4.340 -0.000 0.000 0.273 52 L C 0.947 177.820 176.870 0.006 0.000 1.138 52 L CA -0.277 54.568 54.840 0.008 0.000 0.832 52 L CB 0.482 42.547 42.059 0.009 0.000 1.124 52 L HN -0.066 nan 8.230 nan 0.000 0.454 53 D N 3.169 123.572 120.400 0.004 0.000 2.435 53 D HA 0.122 4.762 4.640 -0.000 0.000 0.230 53 D C 0.949 177.249 176.300 0.001 0.000 1.215 53 D CA 0.012 54.013 54.000 0.002 0.000 0.947 53 D CB 0.528 41.328 40.800 0.001 0.000 1.048 53 D HN 0.383 nan 8.370 nan 0.000 0.512 54 L N 2.381 123.605 121.223 0.002 0.000 2.642 54 L HA -0.066 4.274 4.340 -0.000 0.000 0.236 54 L C 2.068 178.937 176.870 -0.003 0.000 1.169 54 L CA 0.542 55.383 54.840 0.000 0.000 0.851 54 L CB -0.177 41.883 42.059 0.003 0.000 0.968 54 L HN 0.416 nan 8.230 nan 0.000 0.453 55 A N -0.938 121.880 122.820 -0.003 0.000 2.072 55 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 55 A C 0.843 178.423 177.584 -0.007 0.000 1.156 55 A CA 0.053 52.087 52.037 -0.005 0.000 0.701 55 A CB -0.291 18.706 19.000 -0.004 0.000 0.816 55 A HN 0.375 nan 8.150 nan 0.000 0.458 56 D N 0.429 120.825 120.400 -0.006 0.000 2.424 56 D HA 0.099 4.739 4.640 -0.000 0.000 0.244 56 D C 1.024 177.319 176.300 -0.009 0.000 1.134 56 D CA 0.429 54.425 54.000 -0.007 0.000 0.881 56 D CB 0.728 41.525 40.800 -0.005 0.000 1.191 56 D HN 0.334 nan 8.370 nan 0.000 0.445 57 D N 1.703 122.097 120.400 -0.011 0.000 2.158 57 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 57 D C 1.601 177.892 176.300 -0.015 0.000 0.995 57 D CA 1.152 55.144 54.000 -0.014 0.000 0.846 57 D CB -0.614 40.178 40.800 -0.014 0.000 0.941 57 D HN 0.282 nan 8.370 nan 0.000 0.456 58 S N -0.907 114.785 115.700 -0.012 0.000 2.402 58 S HA 0.040 4.510 4.470 -0.000 0.000 0.229 58 S C 1.970 176.563 174.600 -0.012 0.000 1.021 58 S CA 0.394 58.587 58.200 -0.013 0.000 0.974 58 S CB -0.179 63.015 63.200 -0.011 0.000 0.800 58 S HN 0.303 nan 8.310 nan 0.000 0.484 59 L N 0.266 121.484 121.223 -0.009 0.000 2.354 59 L HA 0.200 4.540 4.340 -0.000 0.000 0.212 59 L C 2.397 179.264 176.870 -0.006 0.000 1.091 59 L CA 0.343 55.179 54.840 -0.007 0.000 0.828 59 L CB -0.388 41.669 42.059 -0.003 0.000 0.973 59 L HN 0.380 nan 8.230 nan 0.000 0.461 60 M N 0.213 119.808 119.600 -0.008 0.000 2.103 60 M HA -0.275 4.205 4.480 -0.000 0.000 0.255 60 M C 1.616 177.912 176.300 -0.007 0.000 1.074 60 M CA 1.925 57.219 55.300 -0.009 0.000 1.090 60 M CB 0.049 32.639 32.600 -0.016 0.000 1.325 60 M HN 0.129 nan 8.290 nan 0.000 0.403 61 E N -0.731 119.462 120.200 -0.011 0.000 2.479 61 E HA 0.015 4.365 4.350 -0.000 0.000 0.193 61 E C 1.708 178.325 176.600 0.028 0.000 1.049 61 E CA 0.602 57.001 56.400 -0.003 0.000 0.870 61 E CB -0.208 29.472 29.700 -0.033 0.000 0.944 61 E HN 0.549 nan 8.360 nan 0.000 0.492 62 T N 1.461 116.021 114.554 0.009 0.000 2.684 62 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 62 T C -0.816 173.881 174.700 -0.006 0.000 1.036 62 T CA 1.303 63.401 62.100 -0.003 0.000 1.148 62 T CB -1.066 67.795 68.868 -0.012 0.000 0.863 62 T HN 0.155 nan 8.240 nan 0.000 0.436 63 P HA -0.150 nan 4.420 nan 0.000 0.216 63 P C 1.415 178.715 177.300 -0.001 0.000 1.150 63 P CA 1.059 64.160 63.100 0.002 0.000 0.843 63 P CB -0.110 31.603 31.700 0.023 0.000 0.787 64 H N -0.095 118.946 119.070 -0.048 0.000 2.326 64 H HA 0.010 4.566 4.556 -0.000 0.000 0.301 64 H C 2.005 177.289 175.328 -0.072 0.000 1.081 64 H CA 1.460 57.479 56.048 -0.048 0.000 1.334 64 H CB -0.028 29.712 29.762 -0.036 0.000 1.385 64 H HN -0.029 nan 8.280 nan 0.000 0.504 65 R N -0.059 120.483 120.500 0.069 0.000 2.091 65 R HA -0.106 4.234 4.340 -0.000 0.000 0.238 65 R C 2.708 178.911 176.300 -0.163 0.000 1.136 65 R CA 1.658 57.748 56.100 -0.017 0.000 0.959 65 R CB -0.108 30.188 30.300 -0.007 0.000 0.856 65 R HN 0.352 nan 8.270 nan 0.000 0.437 66 I N 0.229 120.670 120.570 -0.215 0.000 2.252 66 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 66 I C 2.609 178.414 176.117 -0.520 0.000 1.102 66 I CA 1.120 62.167 61.300 -0.421 0.000 1.385 66 I CB -0.425 37.338 38.000 -0.394 0.000 1.064 66 I HN 0.186 nan 8.210 nan 0.000 0.414 67 A N 0.838 123.470 122.820 -0.312 0.000 1.908 67 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 67 A C 2.415 179.887 177.584 -0.187 0.000 1.181 67 A CA 1.999 53.916 52.037 -0.199 0.000 0.627 67 A CB -0.562 18.345 19.000 -0.155 0.000 0.818 67 A HN 0.367 nan 8.150 nan 0.000 0.445 68 K N -0.925 119.317 120.400 -0.264 0.000 2.057 68 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 68 K C 2.143 178.658 176.600 -0.142 0.000 1.050 68 K CA 1.575 57.741 56.287 -0.202 0.000 0.935 68 K CB -0.249 32.124 32.500 -0.212 0.000 0.715 68 K HN 0.543 nan 8.250 nan 0.000 0.439 69 M N -0.033 119.450 119.600 -0.194 0.000 2.086 69 M HA -0.198 4.282 4.480 -0.000 0.000 0.261 69 M C 1.595 177.803 176.300 -0.153 0.000 1.067 69 M CA 1.574 56.757 55.300 -0.194 0.000 1.116 69 M CB -0.141 32.308 32.600 -0.252 0.000 1.348 69 M HN 0.119 nan 8.290 nan 0.000 0.407 70 Y N 0.006 120.176 120.300 -0.217 0.000 2.114 70 Y HA -0.167 4.383 4.550 -0.000 0.000 0.284 70 Y C 2.550 178.426 175.900 -0.041 0.000 1.143 70 Y CA 1.286 59.255 58.100 -0.219 0.000 1.135 70 Y CB -1.504 36.985 38.460 0.048 0.000 0.980 70 Y HN 0.057 nan 8.280 nan 0.000 0.499 71 V N 0.305 120.319 119.914 0.166 0.000 2.244 71 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 71 V C 1.712 177.833 176.094 0.045 0.000 1.042 71 V CA 2.279 64.644 62.300 0.109 0.000 1.006 71 V CB -0.495 31.371 31.823 0.072 0.000 0.641 71 V HN 0.314 nan 8.190 nan 0.000 0.446 72 D N -1.276 119.122 120.400 -0.003 0.000 2.346 72 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 72 D C 1.683 177.957 176.300 -0.043 0.000 1.001 72 D CA 0.448 54.437 54.000 -0.019 0.000 0.871 72 D CB 0.583 41.368 40.800 -0.026 0.000 0.943 72 D HN 0.593 nan 8.370 nan 0.000 0.518 73 E N 0.500 120.654 120.200 -0.078 0.000 2.720 73 E HA 0.140 4.490 4.350 -0.000 0.000 0.260 73 E C 2.119 178.625 176.600 -0.157 0.000 0.967 73 E CA -0.260 56.073 56.400 -0.111 0.000 1.055 73 E CB 0.054 29.680 29.700 -0.124 0.000 2.411 73 E HN 0.055 nan 8.360 nan 0.000 0.570 74 I N -0.662 119.744 120.570 -0.273 0.000 2.657 74 I HA -0.107 4.063 4.170 -0.000 0.000 0.261 74 I C 0.729 176.677 176.117 -0.282 0.000 1.212 74 I CA 1.281 62.363 61.300 -0.363 0.000 1.453 74 I CB -0.070 37.613 38.000 -0.530 0.000 1.092 74 I HN 0.002 nan 8.210 nan 0.000 0.452 75 F N 1.299 121.173 119.950 -0.126 0.000 2.698 75 F HA 0.269 4.796 4.527 -0.000 0.000 0.304 75 F C 2.332 178.019 175.800 -0.188 0.000 1.108 75 F CA -0.548 57.343 58.000 -0.182 0.000 1.263 75 F CB -0.683 38.211 39.000 -0.176 0.000 1.013 75 F HN 0.134 nan 8.300 nan 0.000 0.532 76 S N -0.448 115.235 115.700 -0.028 0.000 2.419 76 S HA -0.154 4.316 4.470 -0.000 0.000 0.235 76 S C 2.345 176.826 174.600 -0.199 0.000 1.019 76 S CA 1.359 59.517 58.200 -0.071 0.000 0.982 76 S CB -0.992 62.172 63.200 -0.060 0.000 0.789 76 S HN 0.382 nan 8.310 nan 0.000 0.490 77 G N 1.368 109.921 108.800 -0.411 0.000 2.559 77 G HA2 0.047 4.007 3.960 -0.000 0.000 0.216 77 G HA3 0.047 4.007 3.960 -0.000 0.000 0.216 77 G C 1.286 175.617 174.900 -0.949 0.000 1.126 77 G CA 0.549 45.003 45.100 -1.077 0.000 0.778 77 G HN 0.547 nan 8.290 nan 0.000 0.543 78 L N -0.111 120.860 121.223 -0.420 0.000 2.201 78 L HA 0.070 4.410 4.340 -0.000 0.000 0.212 78 L C 0.720 177.498 176.870 -0.153 0.000 1.105 78 L CA 0.342 55.025 54.840 -0.262 0.000 0.775 78 L CB -0.032 41.940 42.059 -0.144 0.000 0.913 78 L HN 0.079 nan 8.230 nan 0.000 0.440 79 D N -1.207 119.135 120.400 -0.097 0.000 2.396 79 D HA 0.042 4.682 4.640 -0.000 0.000 0.225 79 D C 0.534 176.922 176.300 0.148 0.000 1.121 79 D CA -0.401 53.624 54.000 0.042 0.000 0.853 79 D CB 0.743 41.574 40.800 0.051 0.000 1.043 79 D HN -0.001 nan 8.370 nan 0.000 0.500 80 Y N 2.326 122.731 120.300 0.174 0.000 2.716 80 Y HA -0.081 4.469 4.550 -0.000 0.000 0.302 80 Y C 2.206 178.173 175.900 0.112 0.000 1.160 80 Y CA 0.880 59.089 58.100 0.181 0.000 1.362 80 Y CB -0.036 38.415 38.460 -0.014 0.000 0.988 80 Y HN 0.596 nan 8.280 nan 0.000 0.546 81 A N -0.160 122.782 122.820 0.204 0.000 2.066 81 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 81 A C 1.789 179.447 177.584 0.123 0.000 1.157 81 A CA 1.237 53.355 52.037 0.134 0.000 0.670 81 A CB -0.245 18.813 19.000 0.097 0.000 0.804 81 A HN 0.367 nan 8.150 nan 0.000 0.453 82 N N -1.071 117.726 118.700 0.162 0.000 2.322 82 N HA 0.095 4.835 4.740 -0.000 0.000 0.194 82 N C -0.206 175.351 175.510 0.079 0.000 1.126 82 N CA -0.171 52.964 53.050 0.142 0.000 0.845 82 N CB -0.102 38.485 38.487 0.167 0.000 0.976 82 N HN 0.476 nan 8.380 nan 0.000 0.475 83 F N 4.388 124.189 119.950 -0.248 0.000 2.572 83 F HA 0.100 4.627 4.527 -0.000 0.000 0.370 83 F C -1.516 174.071 175.800 -0.356 0.000 1.103 83 F CA -1.579 55.981 58.000 -0.733 0.000 1.286 83 F CB 0.405 39.044 39.000 -0.601 0.000 1.105 83 F HN 0.015 nan 8.300 nan 0.000 0.583 84 P HA 0.012 nan 4.420 nan 0.000 0.269 84 P C -1.507 175.678 177.300 -0.192 0.000 1.215 84 P CA -0.227 62.601 63.100 -0.454 0.000 0.780 84 P CB 0.522 31.911 31.700 -0.519 0.000 0.898 85 K N 2.437 122.787 120.400 -0.083 0.000 2.349 85 K HA 0.273 4.593 4.320 -0.000 0.000 0.289 85 K C 0.216 176.806 176.600 -0.015 0.000 1.064 85 K CA -0.463 55.821 56.287 -0.006 0.000 0.947 85 K CB 0.226 32.722 32.500 -0.006 0.000 1.007 85 K HN 0.355 nan 8.250 nan 0.000 0.478 86 I N 3.298 123.887 120.570 0.032 0.000 2.395 86 I HA 0.110 4.280 4.170 -0.000 0.000 0.289 86 I C 0.839 176.968 176.117 0.019 0.000 1.023 86 I CA -0.159 61.156 61.300 0.025 0.000 1.350 86 I CB 0.827 38.875 38.000 0.081 0.000 1.409 86 I HN 0.637 nan 8.210 nan 0.000 0.507 87 T N 5.458 120.016 114.554 0.007 0.000 2.893 87 T HA 0.850 5.200 4.350 -0.000 0.000 0.293 87 T C -0.692 174.015 174.700 0.013 0.000 1.027 87 T CA -0.699 61.407 62.100 0.011 0.000 0.988 87 T CB 1.923 70.796 68.868 0.008 0.000 1.043 87 T HN 0.364 nan 8.240 nan 0.000 0.461 88 L N 2.394 123.628 121.223 0.020 0.000 2.341 88 L HA 0.811 5.151 4.340 -0.000 0.000 0.254 88 L C -0.786 176.103 176.870 0.032 0.000 1.040 88 L CA -1.501 53.356 54.840 0.028 0.000 0.837 88 L CB 2.318 44.394 42.059 0.029 0.000 1.425 88 L HN 0.885 nan 8.230 nan 0.000 0.414 89 I N -2.690 117.905 120.570 0.042 0.000 2.769 89 I HA 0.495 4.665 4.170 -0.000 0.000 0.298 89 I C -0.586 175.557 176.117 0.043 0.000 1.128 89 I CA -0.757 60.566 61.300 0.038 0.000 1.031 89 I CB 2.112 40.134 38.000 0.036 0.000 1.235 89 I HN 0.599 nan 8.210 nan 0.000 0.423 90 E N 3.158 123.379 120.200 0.035 0.000 2.465 90 E HA -0.108 4.242 4.350 -0.000 0.000 0.260 90 E C -0.044 176.579 176.600 0.037 0.000 0.980 90 E CA 0.008 56.428 56.400 0.034 0.000 0.927 90 E CB 0.521 30.236 29.700 0.025 0.000 0.934 90 E HN 0.645 nan 8.360 nan 0.000 0.459 91 N N 4.144 122.869 118.700 0.041 0.000 3.210 91 N HA -0.031 4.709 4.740 -0.000 0.000 0.314 91 N C 0.118 175.643 175.510 0.025 0.000 1.291 91 N CA 0.307 53.380 53.050 0.039 0.000 1.202 91 N CB 0.053 38.566 38.487 0.043 0.000 1.475 91 N HN 0.398 nan 8.380 nan 0.000 0.554 92 K N 0.094 120.508 120.400 0.023 0.000 2.283 92 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 92 K C 1.221 177.829 176.600 0.014 0.000 1.048 92 K CA 1.128 57.425 56.287 0.017 0.000 0.948 92 K CB 0.044 32.554 32.500 0.016 0.000 0.742 92 K HN 0.364 nan 8.250 nan 0.000 0.458 93 M N 0.805 120.414 119.600 0.015 0.000 2.460 93 M HA -0.032 4.448 4.480 -0.000 0.000 0.263 93 M C -0.011 176.293 176.300 0.006 0.000 1.071 93 M CA 1.078 56.384 55.300 0.010 0.000 1.096 93 M CB -0.378 32.228 32.600 0.011 0.000 1.408 93 M HN -0.062 nan 8.290 nan 0.000 0.463 94 K N -0.046 120.358 120.400 0.007 0.000 3.162 94 K HA -0.117 4.203 4.320 -0.000 0.000 0.268 94 K C -1.032 175.564 176.600 -0.006 0.000 1.062 94 K CA -0.140 56.148 56.287 0.002 0.000 0.769 94 K CB -2.370 30.131 32.500 0.001 0.000 1.274 94 K HN 0.197 nan 8.250 nan 0.000 0.478 95 V N 2.262 122.170 119.914 -0.010 0.000 2.508 95 V HA 0.039 4.159 4.120 -0.000 0.000 0.281 95 V C 1.048 177.119 176.094 -0.040 0.000 1.041 95 V CA 0.529 62.812 62.300 -0.028 0.000 1.016 95 V CB 1.095 32.894 31.823 -0.039 0.000 0.984 95 V HN 0.435 nan 8.190 nan 0.000 0.478 96 D N 2.519 122.894 120.400 -0.042 0.000 2.673 96 D HA 0.189 4.829 4.640 -0.000 0.000 0.278 96 D C 0.069 176.334 176.300 -0.058 0.000 1.393 96 D CA -0.303 53.669 54.000 -0.047 0.000 0.805 96 D CB 0.648 41.428 40.800 -0.033 0.000 1.110 96 D HN 0.391 nan 8.370 nan 0.000 0.476 97 E N 0.993 121.154 120.200 -0.065 0.000 2.277 97 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 97 E C 0.500 177.054 176.600 -0.076 0.000 0.901 97 E CA -0.760 55.607 56.400 -0.055 0.000 0.782 97 E CB 2.519 32.200 29.700 -0.032 0.000 1.228 97 E HN 0.283 nan 8.360 nan 0.000 0.424 98 M N -0.280 119.304 119.600 -0.026 0.000 2.248 98 M HA 0.308 4.788 4.480 -0.000 0.000 0.337 98 M C -0.381 175.893 176.300 -0.043 0.000 1.121 98 M CA -0.240 55.061 55.300 0.002 0.000 1.155 98 M CB 0.245 32.997 32.600 0.252 0.000 1.514 98 M HN -0.042 nan 8.290 nan 0.000 0.452 99 V N 2.577 122.408 119.914 -0.139 0.000 2.417 99 V HA 0.466 4.586 4.120 -0.000 0.000 0.291 99 V C -0.234 175.913 176.094 0.088 0.000 1.024 99 V CA -0.416 61.847 62.300 -0.061 0.000 0.861 99 V CB 1.905 33.637 31.823 -0.151 0.000 0.985 99 V HN 1.044 nan 8.190 nan 0.000 0.436 100 T N 4.256 118.876 114.554 0.110 0.000 2.807 100 T HA 0.602 4.952 4.350 -0.000 0.000 0.279 100 T C -0.544 174.219 174.700 0.105 0.000 0.993 100 T CA -0.493 61.690 62.100 0.137 0.000 0.970 100 T CB 1.804 70.745 68.868 0.122 0.000 0.950 100 T HN 0.292 nan 8.240 nan 0.000 0.441 101 V N 4.763 124.742 119.914 0.108 0.000 2.350 101 V HA 0.485 4.605 4.120 -0.000 0.000 0.285 101 V C 0.259 176.384 176.094 0.052 0.000 1.014 101 V CA -0.952 61.392 62.300 0.074 0.000 0.831 101 V CB 0.879 32.746 31.823 0.073 0.000 1.000 101 V HN 0.837 nan 8.190 nan 0.000 0.433 102 R N 2.443 122.957 120.500 0.023 0.000 2.720 102 R HA 0.649 4.989 4.340 -0.000 0.000 0.272 102 R C -0.705 175.593 176.300 -0.003 0.000 0.991 102 R CA -0.713 55.382 56.100 -0.008 0.000 1.010 102 R CB 1.043 31.312 30.300 -0.051 0.000 1.141 102 R HN 0.521 nan 8.270 nan 0.000 0.494 103 D N 0.610 121.001 120.400 -0.015 0.000 2.746 103 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 103 D C -0.453 175.847 176.300 0.001 0.000 1.129 103 D CA 0.908 54.901 54.000 -0.011 0.000 0.691 103 D CB -1.046 39.749 40.800 -0.008 0.000 1.077 103 D HN 0.537 nan 8.370 nan 0.000 0.432 104 I N 0.982 121.555 120.570 0.006 0.000 2.533 104 I HA -0.030 4.140 4.170 -0.000 0.000 0.284 104 I C 1.286 177.407 176.117 0.006 0.000 1.109 104 I CA 0.292 61.598 61.300 0.010 0.000 1.412 104 I CB 0.694 38.705 38.000 0.018 0.000 1.396 104 I HN -0.186 nan 8.210 nan 0.000 0.543 105 T N 7.927 122.483 114.554 0.004 0.000 2.902 105 T HA 0.222 4.572 4.350 -0.000 0.000 0.301 105 T C -0.271 174.430 174.700 0.002 0.000 1.012 105 T CA 0.192 62.293 62.100 0.002 0.000 1.151 105 T CB 0.215 69.082 68.868 -0.002 0.000 0.946 105 T HN 0.345 nan 8.240 nan 0.000 0.542 106 L N 4.483 125.707 121.223 0.002 0.000 2.439 106 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 106 L C -0.329 176.537 176.870 -0.006 0.000 0.972 106 L CA -0.497 54.344 54.840 0.001 0.000 0.836 106 L CB 1.742 43.806 42.059 0.009 0.000 1.255 106 L HN 0.758 nan 8.230 nan 0.000 0.404 107 T N 0.708 115.253 114.554 -0.015 0.000 2.840 107 T HA 0.728 5.078 4.350 -0.000 0.000 0.287 107 T C -0.547 174.134 174.700 -0.032 0.000 0.991 107 T CA -0.552 61.534 62.100 -0.024 0.000 0.964 107 T CB 1.758 70.606 68.868 -0.034 0.000 0.954 107 T HN 0.541 nan 8.240 nan 0.000 0.438 108 S N 1.690 117.370 115.700 -0.033 0.000 2.776 108 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 108 S C -1.195 173.391 174.600 -0.023 0.000 1.187 108 S CA -0.626 57.556 58.200 -0.029 0.000 0.834 108 S CB 1.783 64.966 63.200 -0.027 0.000 1.199 108 S HN 0.900 nan 8.310 nan 0.000 0.514 109 T N 1.529 116.085 114.554 0.004 0.000 2.861 109 T HA 0.473 4.823 4.350 -0.000 0.000 0.287 109 T C -0.215 174.503 174.700 0.030 0.000 1.003 109 T CA -0.498 61.619 62.100 0.027 0.000 0.977 109 T CB 0.433 69.348 68.868 0.078 0.000 0.996 109 T HN 0.965 nan 8.240 nan 0.000 0.448 110 C N 2.889 122.241 119.300 0.086 0.000 2.527 110 C HA 0.448 4.908 4.460 -0.000 0.000 0.396 110 C C 1.750 176.860 174.990 0.201 0.000 1.289 110 C CA -0.611 58.495 59.018 0.147 0.000 2.047 110 C CB -0.428 27.455 27.740 0.238 0.000 2.568 110 C HN 1.084 nan 8.230 nan 0.000 0.573 111 E N 2.404 122.704 120.200 0.166 0.000 2.427 111 E HA -0.105 4.245 4.350 -0.000 0.000 0.196 111 E C 1.639 178.398 176.600 0.265 0.000 1.028 111 E CA 1.200 57.751 56.400 0.250 0.000 0.864 111 E CB -0.079 29.691 29.700 0.116 0.000 0.813 111 E HN 0.873 nan 8.360 nan 0.000 0.514 112 S N 0.209 116.017 115.700 0.180 0.000 2.414 112 S HA -0.102 4.368 4.470 -0.000 0.000 0.227 112 S C 1.128 175.625 174.600 -0.171 0.000 1.022 112 S CA 1.001 59.204 58.200 0.004 0.000 0.958 112 S CB -0.277 62.947 63.200 0.040 0.000 0.797 112 S HN 0.466 nan 8.310 nan 0.000 0.493 113 H N -1.429 117.753 119.070 0.186 0.000 3.398 113 H HA 0.408 4.964 4.556 -0.000 0.000 0.260 113 H C -0.789 174.725 175.328 0.310 0.000 1.189 113 H CA -0.491 55.655 56.048 0.163 0.000 1.145 113 H CB 0.382 30.228 29.762 0.140 0.000 1.599 113 H HN 0.165 nan 8.280 nan 0.000 0.615 114 F N 0.687 120.737 119.950 0.166 0.000 2.983 114 F HA -0.197 4.330 4.527 -0.000 0.000 0.288 114 F C -0.503 175.403 175.800 0.176 0.000 0.980 114 F CA -0.057 58.044 58.000 0.167 0.000 0.965 114 F CB -2.018 37.062 39.000 0.133 0.000 0.967 114 F HN -0.066 nan 8.300 nan 0.000 0.800 115 V N -0.632 119.465 119.914 0.305 0.000 2.960 115 V HA 0.486 4.606 4.120 -0.000 0.000 0.315 115 V C 0.709 176.888 176.094 0.142 0.000 1.087 115 V CA -0.982 61.442 62.300 0.206 0.000 0.982 115 V CB 2.298 34.245 31.823 0.206 0.000 1.039 115 V HN 0.215 nan 8.190 nan 0.000 0.437 116 T N 4.094 118.708 114.554 0.100 0.000 2.934 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.306 116 T C -0.199 174.592 174.700 0.151 0.000 1.042 116 T CA 0.711 62.855 62.100 0.074 0.000 1.145 116 T CB -0.156 68.682 68.868 -0.050 0.000 0.982 116 T HN 0.355 nan 8.240 nan 0.000 0.544 117 I N 2.981 123.574 120.570 0.038 0.000 2.410 117 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 117 I C -0.517 175.598 176.117 -0.004 0.000 1.009 117 I CA -0.799 60.450 61.300 -0.086 0.000 1.111 117 I CB 1.778 39.630 38.000 -0.246 0.000 1.262 117 I HN 0.544 nan 8.210 nan 0.000 0.443 118 D N 5.179 125.615 120.400 0.061 0.000 2.308 118 D HA 0.743 5.383 4.640 -0.000 0.000 0.242 118 D C -0.267 176.048 176.300 0.025 0.000 1.059 118 D CA -0.075 53.972 54.000 0.078 0.000 0.830 118 D CB 1.781 42.700 40.800 0.199 0.000 1.161 118 D HN 0.692 nan 8.370 nan 0.000 0.494 119 G N 2.128 110.934 108.800 0.011 0.000 2.663 119 G HA2 0.563 4.523 3.960 -0.000 0.000 0.299 119 G HA3 0.563 4.523 3.960 -0.000 0.000 0.299 119 G C -1.417 173.485 174.900 0.004 0.000 1.372 119 G CA -0.831 44.272 45.100 0.006 0.000 0.781 119 G HN 0.386 nan 8.290 nan 0.000 0.491 120 K N -0.555 119.845 120.400 0.001 0.000 2.468 120 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 120 K C -0.782 175.820 176.600 0.003 0.000 0.932 120 K CA -0.629 55.657 56.287 -0.003 0.000 0.794 120 K CB 2.601 35.091 32.500 -0.017 0.000 1.241 120 K HN 0.775 nan 8.250 nan 0.000 0.428 121 A N 1.440 124.266 122.820 0.010 0.000 2.340 121 A HA 0.736 5.056 4.320 -0.000 0.000 0.331 121 A C -0.795 176.804 177.584 0.025 0.000 1.140 121 A CA -0.541 51.511 52.037 0.024 0.000 0.801 121 A CB 1.395 20.415 19.000 0.034 0.000 1.234 121 A HN 0.534 nan 8.150 nan 0.000 0.469 122 T N 1.325 115.908 114.554 0.049 0.000 2.840 122 T HA 0.541 4.891 4.350 -0.000 0.000 0.287 122 T C -0.889 173.917 174.700 0.175 0.000 0.991 122 T CA -0.287 61.854 62.100 0.070 0.000 0.964 122 T CB 1.133 69.990 68.868 -0.018 0.000 0.954 122 T HN 0.484 nan 8.240 nan 0.000 0.438 123 V N 2.444 122.444 119.914 0.143 0.000 2.604 123 V HA 0.927 5.047 4.120 -0.000 0.000 0.305 123 V C -0.215 175.960 176.094 0.133 0.000 1.043 123 V CA -0.703 61.655 62.300 0.097 0.000 0.888 123 V CB 1.675 33.520 31.823 0.036 0.000 0.995 123 V HN 1.098 nan 8.190 nan 0.000 0.429 124 A N 4.419 127.226 122.820 -0.023 0.000 2.498 124 A HA 1.030 5.350 4.320 -0.000 0.000 0.298 124 A C -1.499 176.040 177.584 -0.075 0.000 1.075 124 A CA -0.563 51.476 52.037 0.004 0.000 0.714 124 A CB 2.032 21.048 19.000 0.027 0.000 1.299 124 A HN 1.519 nan 8.150 nan 0.000 0.407 125 Y N -1.067 119.231 120.300 -0.004 0.000 2.641 125 Y HA 0.738 5.288 4.550 -0.000 0.000 0.333 125 Y C -1.743 174.291 175.900 0.222 0.000 1.174 125 Y CA -1.646 56.521 58.100 0.112 0.000 1.057 125 Y CB 0.668 39.146 38.460 0.030 0.000 1.322 125 Y HN 0.548 nan 8.280 nan 0.000 0.457 126 I N 3.532 124.162 120.570 0.101 0.000 2.330 126 I HA 0.439 4.609 4.170 -0.000 0.000 0.289 126 I C -2.561 173.497 176.117 -0.099 0.000 1.001 126 I CA -2.226 59.015 61.300 -0.097 0.000 1.193 126 I CB 1.713 39.699 38.000 -0.024 0.000 1.345 126 I HN 0.377 nan 8.210 nan 0.000 0.461 127 P HA 0.092 nan 4.420 nan 0.000 0.267 127 P C -0.147 177.183 177.300 0.051 0.000 1.205 127 P CA -0.071 63.022 63.100 -0.013 0.000 0.765 127 P CB 1.200 32.858 31.700 -0.070 0.000 0.828 128 K N 2.401 122.867 120.400 0.110 0.000 2.878 128 K HA 0.055 4.375 4.320 -0.000 0.000 0.204 128 K C 0.817 177.452 176.600 0.058 0.000 1.093 128 K CA 0.169 56.497 56.287 0.069 0.000 1.250 128 K CB -0.098 32.446 32.500 0.074 0.000 1.692 128 K HN 0.214 nan 8.250 nan 0.000 0.470 129 D N 0.413 120.849 120.400 0.061 0.000 2.271 129 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 129 D C 0.331 176.666 176.300 0.058 0.000 0.967 129 D CA 0.493 54.522 54.000 0.048 0.000 0.867 129 D CB 0.525 41.348 40.800 0.038 0.000 0.960 129 D HN 0.275 nan 8.370 nan 0.000 0.509 130 S N -0.645 115.104 115.700 0.083 0.000 2.634 130 S HA 0.639 5.109 4.470 -0.000 0.000 0.296 130 S C -0.604 174.087 174.600 0.151 0.000 1.104 130 S CA -0.838 57.417 58.200 0.090 0.000 0.920 130 S CB 2.719 65.960 63.200 0.068 0.000 1.111 130 S HN -0.182 nan 8.310 nan 0.000 0.493 131 V N 2.166 122.163 119.914 0.138 0.000 2.378 131 V HA 0.455 4.575 4.120 -0.000 0.000 0.288 131 V C -0.092 176.083 176.094 0.136 0.000 1.016 131 V CA -0.718 61.701 62.300 0.200 0.000 0.840 131 V CB 1.223 33.130 31.823 0.139 0.000 0.994 131 V HN 0.945 nan 8.190 nan 0.000 0.431 132 I N 3.344 123.984 120.570 0.117 0.000 2.662 132 I HA 0.558 4.728 4.170 -0.000 0.000 0.291 132 I C 1.138 177.276 176.117 0.035 0.000 1.046 132 I CA 0.022 61.329 61.300 0.012 0.000 1.361 132 I CB 1.138 39.064 38.000 -0.123 0.000 1.429 132 I HN 0.744 nan 8.210 nan 0.000 0.558 133 G N 6.357 115.165 108.800 0.014 0.000 2.343 133 G HA2 0.160 4.120 3.960 -0.000 0.000 0.254 133 G HA3 0.160 4.120 3.960 -0.000 0.000 0.254 133 G C 0.792 175.699 174.900 0.012 0.000 1.277 133 G CA -0.394 44.716 45.100 0.018 0.000 0.909 133 G HN 0.807 nan 8.290 nan 0.000 0.502 134 L N 2.528 123.770 121.223 0.032 0.000 1.997 134 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 134 L C 3.240 180.116 176.870 0.010 0.000 1.074 134 L CA 2.110 56.971 54.840 0.034 0.000 0.763 134 L CB -0.555 41.530 42.059 0.044 0.000 0.890 134 L HN 0.722 nan 8.230 nan 0.000 0.434 135 S N -0.767 114.934 115.700 0.001 0.000 2.419 135 S HA -0.160 4.310 4.470 -0.000 0.000 0.235 135 S C 1.874 176.455 174.600 -0.032 0.000 1.019 135 S CA 0.774 58.966 58.200 -0.012 0.000 0.982 135 S CB -0.296 62.896 63.200 -0.014 0.000 0.789 135 S HN 0.311 nan 8.310 nan 0.000 0.490 136 K N 1.607 121.983 120.400 -0.039 0.000 2.147 136 K HA 0.135 4.455 4.320 -0.000 0.000 0.205 136 K C 1.984 178.541 176.600 -0.071 0.000 1.049 136 K CA 1.006 57.252 56.287 -0.069 0.000 0.936 136 K CB -0.788 31.674 32.500 -0.063 0.000 0.722 136 K HN 0.516 nan 8.250 nan 0.000 0.446 137 I N 1.614 122.154 120.570 -0.049 0.000 2.252 137 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 137 I C 1.995 178.104 176.117 -0.015 0.000 1.102 137 I CA 1.034 62.312 61.300 -0.037 0.000 1.385 137 I CB -0.349 37.637 38.000 -0.023 0.000 1.064 137 I HN 0.240 nan 8.210 nan 0.000 0.414 138 N N 1.063 119.755 118.700 -0.014 0.000 2.084 138 N HA -0.163 4.577 4.740 -0.000 0.000 0.190 138 N C 1.933 177.431 175.510 -0.021 0.000 1.030 138 N CA 1.210 54.256 53.050 -0.008 0.000 0.849 138 N CB -0.213 38.269 38.487 -0.009 0.000 1.012 138 N HN 0.414 nan 8.380 nan 0.000 0.423 139 R N 0.836 121.305 120.500 -0.052 0.000 2.096 139 R HA -0.022 4.318 4.340 -0.000 0.000 0.235 139 R C 2.290 178.528 176.300 -0.103 0.000 1.127 139 R CA 0.873 56.920 56.100 -0.088 0.000 0.968 139 R CB -0.416 29.804 30.300 -0.133 0.000 0.861 139 R HN 0.267 nan 8.270 nan 0.000 0.440 140 I N 0.424 120.934 120.570 -0.099 0.000 2.202 140 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 140 I C 2.356 178.575 176.117 0.170 0.000 1.091 140 I CA 1.036 62.317 61.300 -0.032 0.000 1.368 140 I CB -0.252 37.762 38.000 0.023 0.000 1.058 140 I HN -0.067 nan 8.210 nan 0.000 0.410 141 V N 0.341 120.327 119.914 0.121 0.000 2.287 141 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 141 V C 2.501 178.662 176.094 0.111 0.000 1.053 141 V CA 1.754 64.137 62.300 0.137 0.000 1.027 141 V CB -0.665 31.198 31.823 0.067 0.000 0.646 141 V HN 0.463 nan 8.190 nan 0.000 0.447 142 Q N -1.313 118.513 119.800 0.044 0.000 2.167 142 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 142 Q C 2.061 178.038 176.000 -0.038 0.000 0.970 142 Q CA 1.575 57.379 55.803 0.000 0.000 0.855 142 Q CB -0.412 28.314 28.738 -0.019 0.000 0.911 142 Q HN 0.706 nan 8.270 nan 0.000 0.438 143 F N 0.319 120.137 119.950 -0.219 0.000 2.102 143 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 143 F C 1.675 177.222 175.800 -0.421 0.000 1.105 143 F CA 1.281 59.038 58.000 -0.405 0.000 1.239 143 F CB -0.344 38.247 39.000 -0.682 0.000 0.991 143 F HN -0.058 nan 8.300 nan 0.000 0.474 144 F N 0.380 120.280 119.950 -0.085 0.000 2.325 144 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 144 F C 2.524 178.227 175.800 -0.162 0.000 1.090 144 F CA 0.916 58.819 58.000 -0.163 0.000 1.392 144 F CB -1.353 37.662 39.000 0.026 0.000 1.053 144 F HN 0.072 nan 8.300 nan 0.000 0.521 145 A N -0.799 122.041 122.820 0.033 0.000 1.933 145 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 145 A C 1.489 179.039 177.584 -0.056 0.000 1.175 145 A CA 0.884 52.921 52.037 -0.000 0.000 0.628 145 A CB -0.529 18.473 19.000 0.004 0.000 0.814 145 A HN 0.169 nan 8.150 nan 0.000 0.444 146 Q N 1.015 120.736 119.800 -0.131 0.000 3.159 146 Q HA 0.269 4.609 4.340 -0.000 0.000 0.280 146 Q C -0.549 175.397 176.000 -0.090 0.000 1.403 146 Q CA 0.552 56.283 55.803 -0.120 0.000 0.957 146 Q CB -0.473 28.163 28.738 -0.170 0.000 1.729 146 Q HN 0.601 nan 8.270 nan 0.000 0.551 147 R N 0.003 120.503 120.500 0.001 0.000 2.712 147 R HA 0.390 4.730 4.340 -0.000 0.000 0.272 147 R C -2.945 173.275 176.300 -0.132 0.000 1.032 147 R CA -2.027 54.034 56.100 -0.065 0.000 0.874 147 R CB 1.044 31.238 30.300 -0.176 0.000 1.256 147 R HN 0.014 nan 8.270 nan 0.000 0.468 148 P HA 0.090 nan 4.420 nan 0.000 0.276 148 P C -0.934 176.266 177.300 -0.167 0.000 1.243 148 P CA 0.032 62.865 63.100 -0.445 0.000 0.768 148 P CB 0.799 32.107 31.700 -0.653 0.000 0.856 149 Q N 1.446 121.212 119.800 -0.057 0.000 2.496 149 Q HA 0.624 4.964 4.340 -0.000 0.000 0.286 149 Q C -1.116 174.916 176.000 0.053 0.000 1.103 149 Q CA -0.919 54.884 55.803 -0.001 0.000 0.813 149 Q CB 2.537 31.281 28.738 0.010 0.000 1.444 149 Q HN 0.077 nan 8.270 nan 0.000 0.443 150 V N 1.802 121.752 119.914 0.061 0.000 2.447 150 V HA 0.111 4.231 4.120 -0.000 0.000 0.292 150 V C 1.098 177.244 176.094 0.086 0.000 1.021 150 V CA -0.273 62.079 62.300 0.087 0.000 0.850 150 V CB 1.631 33.487 31.823 0.055 0.000 1.005 150 V HN 0.786 nan 8.190 nan 0.000 0.426 151 Q N 2.778 122.660 119.800 0.137 0.000 2.173 151 Q HA -0.269 4.071 4.340 -0.000 0.000 0.208 151 Q C 1.493 177.535 176.000 0.069 0.000 0.989 151 Q CA 2.591 58.465 55.803 0.118 0.000 0.872 151 Q CB 0.332 29.190 28.738 0.201 0.000 0.909 151 Q HN 0.883 nan 8.270 nan 0.000 0.420 152 E N -0.124 120.109 120.200 0.056 0.000 2.077 152 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 152 E C 1.887 178.498 176.600 0.018 0.000 0.989 152 E CA 1.182 57.601 56.400 0.032 0.000 0.800 152 E CB -0.147 29.568 29.700 0.024 0.000 0.746 152 E HN 0.256 nan 8.360 nan 0.000 0.452 153 R N 0.326 120.838 120.500 0.020 0.000 2.062 153 R HA -0.102 4.238 4.340 -0.000 0.000 0.229 153 R C 2.277 178.570 176.300 -0.012 0.000 1.128 153 R CA 0.961 57.063 56.100 0.004 0.000 0.960 153 R CB -0.392 29.916 30.300 0.014 0.000 0.855 153 R HN 0.213 nan 8.270 nan 0.000 0.432 154 L N 1.185 122.413 121.223 0.008 0.000 2.021 154 L HA -0.211 4.129 4.340 -0.000 0.000 0.215 154 L C 1.922 178.775 176.870 -0.028 0.000 1.074 154 L CA 2.364 57.208 54.840 0.007 0.000 0.760 154 L CB -0.918 41.164 42.059 0.040 0.000 0.889 154 L HN 0.213 nan 8.230 nan 0.000 0.433 155 T N -0.832 113.715 114.554 -0.011 0.000 2.788 155 T HA -0.163 4.187 4.350 -0.000 0.000 0.268 155 T C 1.831 176.496 174.700 -0.058 0.000 1.044 155 T CA 1.333 63.422 62.100 -0.019 0.000 1.139 155 T CB -0.224 68.649 68.868 0.007 0.000 0.867 155 T HN 0.418 nan 8.240 nan 0.000 0.454 156 Q N 1.361 121.125 119.800 -0.061 0.000 2.020 156 Q HA -0.089 4.251 4.340 -0.000 0.000 0.202 156 Q C 2.531 178.445 176.000 -0.143 0.000 0.982 156 Q CA 1.444 57.200 55.803 -0.077 0.000 0.838 156 Q CB -0.487 28.220 28.738 -0.051 0.000 0.899 156 Q HN 0.656 nan 8.270 nan 0.000 0.423 157 Q N 0.165 119.837 119.800 -0.213 0.000 2.077 157 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 157 Q C 2.245 177.866 176.000 -0.633 0.000 0.989 157 Q CA 1.338 56.867 55.803 -0.456 0.000 0.853 157 Q CB -0.272 28.108 28.738 -0.598 0.000 0.907 157 Q HN 0.383 nan 8.270 nan 0.000 0.418 158 I N 0.212 120.517 120.570 -0.443 0.000 2.226 158 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 158 I C 2.310 178.346 176.117 -0.136 0.000 1.100 158 I CA 0.552 61.712 61.300 -0.232 0.000 1.374 158 I CB -0.264 37.708 38.000 -0.047 0.000 1.057 158 I HN 0.213 nan 8.210 nan 0.000 0.413 159 L N 0.987 122.133 121.223 -0.128 0.000 1.970 159 L HA -0.230 4.110 4.340 -0.000 0.000 0.212 159 L C 2.379 179.203 176.870 -0.078 0.000 1.071 159 L CA 2.023 56.803 54.840 -0.099 0.000 0.751 159 L CB -0.520 41.484 42.059 -0.092 0.000 0.889 159 L HN 0.062 nan 8.230 nan 0.000 0.432 160 I N 0.333 120.850 120.570 -0.089 0.000 2.127 160 I HA -0.282 3.888 4.170 -0.000 0.000 0.241 160 I C 2.782 178.888 176.117 -0.018 0.000 1.075 160 I CA 1.579 62.847 61.300 -0.053 0.000 1.334 160 I CB -2.196 35.769 38.000 -0.059 0.000 1.040 160 I HN 0.393 nan 8.210 nan 0.000 0.405 161 A N 1.056 123.862 122.820 -0.024 0.000 1.873 161 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 161 A C 2.458 180.109 177.584 0.111 0.000 1.193 161 A CA 1.775 53.888 52.037 0.126 0.000 0.629 161 A CB -1.037 18.132 19.000 0.282 0.000 0.826 161 A HN 0.429 nan 8.150 nan 0.000 0.447 162 L N -1.084 120.166 121.223 0.044 0.000 2.046 162 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 162 L C 2.958 179.817 176.870 -0.018 0.000 1.077 162 L CA 1.621 56.457 54.840 -0.007 0.000 0.747 162 L CB -0.623 41.397 42.059 -0.065 0.000 0.896 162 L HN 0.505 nan 8.230 nan 0.000 0.432 163 Q N -0.655 119.140 119.800 -0.009 0.000 2.061 163 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 163 Q C 2.178 178.187 176.000 0.015 0.000 0.984 163 Q CA 2.229 58.036 55.803 0.006 0.000 0.846 163 Q CB -0.345 28.397 28.738 0.005 0.000 0.902 163 Q HN 0.499 nan 8.270 nan 0.000 0.421 164 T N 1.685 116.252 114.554 0.021 0.000 2.607 164 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 164 T C 1.903 176.619 174.700 0.026 0.000 1.049 164 T CA 1.288 63.402 62.100 0.024 0.000 1.162 164 T CB -0.386 68.502 68.868 0.034 0.000 0.863 164 T HN 0.190 nan 8.240 nan 0.000 0.424 165 L N 0.250 121.499 121.223 0.043 0.000 2.131 165 L HA -0.013 4.326 4.340 -0.000 0.000 0.210 165 L C 2.361 179.236 176.870 0.009 0.000 1.092 165 L CA 1.079 55.943 54.840 0.039 0.000 0.759 165 L CB -0.550 41.551 42.059 0.071 0.000 0.903 165 L HN 0.246 nan 8.230 nan 0.000 0.435 166 L N -0.483 120.734 121.223 -0.010 0.000 2.446 166 L HA 0.149 4.489 4.340 -0.000 0.000 0.219 166 L C 1.301 178.194 176.870 0.038 0.000 1.116 166 L CA 0.389 55.225 54.840 -0.007 0.000 0.844 166 L CB -0.428 41.597 42.059 -0.055 0.000 0.970 166 L HN 0.445 nan 8.230 nan 0.000 0.457 167 G N 1.357 110.175 108.800 0.031 0.000 2.314 167 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.292 167 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.292 167 G C -0.028 174.901 174.900 0.048 0.000 1.059 167 G CA 0.516 45.636 45.100 0.034 0.000 0.982 167 G HN 0.321 nan 8.290 nan 0.000 0.505 168 T N -1.014 113.574 114.554 0.057 0.000 3.012 168 T HA 0.392 4.742 4.350 -0.000 0.000 0.330 168 T C 0.560 175.303 174.700 0.072 0.000 1.321 168 T CA -0.708 61.435 62.100 0.073 0.000 1.067 168 T CB 1.407 70.347 68.868 0.120 0.000 1.235 168 T HN 0.003 nan 8.240 nan 0.000 0.479 169 N N 1.161 119.900 118.700 0.065 0.000 2.446 169 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 169 N C 0.190 175.768 175.510 0.113 0.000 1.054 169 N CA 0.243 53.331 53.050 0.063 0.000 0.905 169 N CB 0.026 38.538 38.487 0.042 0.000 0.973 169 N HN 0.414 nan 8.380 nan 0.000 0.448 170 N N 1.277 120.068 118.700 0.153 0.000 2.892 170 N HA 0.055 4.795 4.740 -0.000 0.000 0.300 170 N C -0.817 174.952 175.510 0.432 0.000 1.211 170 N CA 0.254 53.478 53.050 0.290 0.000 1.158 170 N CB 0.101 38.691 38.487 0.172 0.000 1.455 170 N HN -0.088 nan 8.380 nan 0.000 0.524 171 V N -0.248 119.803 119.914 0.228 0.000 2.925 171 V HA 0.844 4.964 4.120 -0.000 0.000 0.311 171 V C -0.449 175.328 176.094 -0.528 0.000 1.104 171 V CA -1.179 61.052 62.300 -0.115 0.000 0.954 171 V CB 2.090 33.877 31.823 -0.061 0.000 1.022 171 V HN 0.357 nan 8.190 nan 0.000 0.427 172 A N 3.112 125.333 122.820 -0.997 0.000 2.398 172 A HA 0.905 5.225 4.320 -0.000 0.000 0.301 172 A C -1.393 175.749 177.584 -0.737 0.000 1.041 172 A CA -0.537 50.785 52.037 -1.191 0.000 0.711 172 A CB 1.927 19.426 19.000 -2.501 0.000 1.240 172 A HN 0.741 nan 8.150 nan 0.000 0.420 173 V N 1.347 121.051 119.914 -0.350 0.000 2.588 173 V HA 0.768 4.888 4.120 -0.000 0.000 0.304 173 V C 0.028 176.174 176.094 0.086 0.000 1.042 173 V CA -0.432 61.824 62.300 -0.072 0.000 0.877 173 V CB 1.830 33.613 31.823 -0.067 0.000 0.996 173 V HN 0.932 nan 8.190 nan 0.000 0.425 174 S N 5.070 120.886 115.700 0.192 0.000 2.557 174 S HA 0.819 5.289 4.470 -0.000 0.000 0.291 174 S C -1.116 173.533 174.600 0.081 0.000 1.116 174 S CA -0.450 57.848 58.200 0.163 0.000 0.992 174 S CB 1.007 64.326 63.200 0.199 0.000 1.028 174 S HN 0.561 nan 8.310 nan 0.000 0.484 175 I N 3.148 123.752 120.570 0.056 0.000 2.533 175 I HA 0.408 4.578 4.170 -0.000 0.000 0.290 175 I C -1.145 174.993 176.117 0.035 0.000 1.056 175 I CA -0.675 60.649 61.300 0.041 0.000 1.057 175 I CB 2.273 40.300 38.000 0.044 0.000 1.240 175 I HN 0.584 nan 8.210 nan 0.000 0.423 176 D N 4.980 125.393 120.400 0.021 0.000 2.502 176 D HA 0.782 5.422 4.640 -0.000 0.000 0.249 176 D C -1.096 175.219 176.300 0.025 0.000 1.092 176 D CA -0.159 53.852 54.000 0.018 0.000 0.839 176 D CB 1.720 42.514 40.800 -0.009 0.000 1.264 176 D HN 0.710 nan 8.370 nan 0.000 0.511 177 A N 2.392 125.243 122.820 0.051 0.000 2.587 177 A HA 0.654 4.973 4.320 -0.000 0.000 0.293 177 A C -1.563 176.072 177.584 0.085 0.000 1.087 177 A CA -0.687 51.377 52.037 0.046 0.000 0.692 177 A CB 1.675 20.686 19.000 0.018 0.000 1.291 177 A HN 0.397 nan 8.150 nan 0.000 0.407 178 V N 2.289 122.215 119.914 0.020 0.000 2.459 178 V HA 0.389 4.509 4.120 -0.000 0.000 0.295 178 V C -0.538 175.513 176.094 -0.072 0.000 1.029 178 V CA -0.429 61.849 62.300 -0.037 0.000 0.874 178 V CB 1.386 33.108 31.823 -0.169 0.000 0.985 178 V HN 0.853 nan 8.190 nan 0.000 0.438 179 H N 4.982 123.962 119.070 -0.150 0.000 2.581 179 H HA 0.227 4.783 4.556 -0.000 0.000 0.308 179 H C -0.264 174.978 175.328 -0.142 0.000 1.040 179 H CA -0.214 55.797 56.048 -0.062 0.000 1.231 179 H CB 1.232 30.983 29.762 -0.017 0.000 1.396 179 H HN 0.673 nan 8.280 nan 0.000 0.467 180 Y N 1.003 121.342 120.300 0.065 0.000 2.574 180 Y HA -0.188 4.362 4.550 -0.000 0.000 0.294 180 Y C 2.585 178.494 175.900 0.015 0.000 1.142 180 Y CA 0.674 58.795 58.100 0.036 0.000 1.314 180 Y CB -0.132 38.338 38.460 0.017 0.000 0.991 180 Y HN 0.667 nan 8.280 nan 0.000 0.555 181 C N -3.417 115.953 119.300 0.117 0.000 2.522 181 C HA 0.129 4.589 4.460 -0.000 0.000 0.271 181 C C 1.982 176.928 174.990 -0.074 0.000 1.425 181 C CA -0.073 58.915 59.018 -0.050 0.000 1.751 181 C CB -1.400 26.289 27.740 -0.085 0.000 1.775 181 C HN 0.267 nan 8.230 nan 0.000 0.557 182 V N 0.870 120.777 119.914 -0.012 0.000 2.690 182 V HA 0.030 4.150 4.120 -0.000 0.000 0.240 182 V C 2.764 178.827 176.094 -0.051 0.000 1.078 182 V CA 1.605 63.883 62.300 -0.037 0.000 1.102 182 V CB -0.528 31.272 31.823 -0.038 0.000 0.800 182 V HN 0.501 nan 8.190 nan 0.000 0.479 183 K N 1.145 121.492 120.400 -0.089 0.000 2.062 183 K HA 0.008 4.328 4.320 -0.000 0.000 0.205 183 K C 1.658 178.252 176.600 -0.010 0.000 1.051 183 K CA 1.534 57.757 56.287 -0.107 0.000 0.941 183 K CB -0.137 32.181 32.500 -0.303 0.000 0.719 183 K HN 0.397 nan 8.250 nan 0.000 0.440 184 A N 1.113 123.976 122.820 0.072 0.000 2.423 184 A HA 0.171 4.491 4.320 -0.000 0.000 0.246 184 A C 0.337 177.956 177.584 0.058 0.000 1.278 184 A CA -0.414 51.694 52.037 0.118 0.000 0.903 184 A CB 0.033 19.180 19.000 0.246 0.000 0.997 184 A HN 0.294 nan 8.150 nan 0.000 0.510 185 R N -2.604 117.906 120.500 0.015 0.000 2.741 185 R HA 0.453 4.793 4.340 -0.000 0.000 0.276 185 R C 0.649 176.928 176.300 -0.035 0.000 1.028 185 R CA 0.273 56.365 56.100 -0.014 0.000 0.865 185 R CB -0.005 30.271 30.300 -0.041 0.000 1.268 185 R HN 1.046 nan 8.270 nan 0.000 0.475 186 G N 2.266 111.048 108.800 -0.029 0.000 2.620 186 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.315 186 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.315 186 G C 0.669 175.562 174.900 -0.011 0.000 1.179 186 G CA 0.656 45.744 45.100 -0.020 0.000 0.971 186 G HN 0.625 nan 8.290 nan 0.000 0.544 187 I N 2.649 123.211 120.570 -0.014 0.000 2.614 187 I HA 0.117 4.287 4.170 -0.000 0.000 0.258 187 I C 1.622 177.732 176.117 -0.012 0.000 1.189 187 I CA 1.559 62.852 61.300 -0.011 0.000 1.462 187 I CB -0.482 37.509 38.000 -0.015 0.000 1.092 187 I HN 0.517 nan 8.210 nan 0.000 0.442 188 R N 1.376 121.867 120.500 -0.015 0.000 3.251 188 R HA -0.215 4.125 4.340 -0.000 0.000 0.249 188 R C -0.290 176.001 176.300 -0.016 0.000 0.949 188 R CA 0.726 56.820 56.100 -0.011 0.000 0.645 188 R CB -2.209 28.091 30.300 0.001 0.000 1.065 188 R HN 0.422 nan 8.270 nan 0.000 0.452 189 D N 0.142 120.525 120.400 -0.028 0.000 2.393 189 D HA 0.268 4.908 4.640 -0.000 0.000 0.232 189 D C 0.966 177.240 176.300 -0.043 0.000 1.192 189 D CA 0.406 54.387 54.000 -0.031 0.000 0.882 189 D CB 0.966 41.745 40.800 -0.035 0.000 1.038 189 D HN 0.390 nan 8.370 nan 0.000 0.499 190 A N 2.875 125.677 122.820 -0.030 0.000 2.206 190 A HA -0.062 4.258 4.320 -0.000 0.000 0.211 190 A C 1.734 179.297 177.584 -0.035 0.000 1.158 190 A CA 1.360 53.378 52.037 -0.032 0.000 0.761 190 A CB -0.095 18.901 19.000 -0.007 0.000 0.801 190 A HN 0.607 nan 8.150 nan 0.000 0.473 191 T N -2.974 111.562 114.554 -0.030 0.000 2.969 191 T HA 0.162 4.512 4.350 -0.000 0.000 0.250 191 T C 1.085 175.769 174.700 -0.026 0.000 1.021 191 T CA 0.539 62.625 62.100 -0.022 0.000 1.003 191 T CB -0.609 68.252 68.868 -0.010 0.000 1.040 191 T HN 0.480 nan 8.240 nan 0.000 0.492 192 S N 1.453 117.133 115.700 -0.034 0.000 2.593 192 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 192 S C -0.056 174.524 174.600 -0.034 0.000 1.334 192 S CA -0.421 57.760 58.200 -0.031 0.000 1.015 192 S CB 0.938 64.117 63.200 -0.035 0.000 0.912 192 S HN 0.965 nan 8.310 nan 0.000 0.541 193 A N 1.044 123.852 122.820 -0.019 0.000 2.572 193 A HA 0.729 5.049 4.320 -0.000 0.000 0.295 193 A C -0.410 177.176 177.584 0.004 0.000 1.072 193 A CA -0.882 51.155 52.037 -0.001 0.000 0.691 193 A CB 1.472 20.471 19.000 -0.001 0.000 1.291 193 A HN 0.802 nan 8.150 nan 0.000 0.404 194 T N 1.696 116.270 114.554 0.033 0.000 2.823 194 T HA 0.674 5.024 4.350 -0.000 0.000 0.279 194 T C -0.448 174.274 174.700 0.038 0.000 0.998 194 T CA -0.159 61.952 62.100 0.019 0.000 0.994 194 T CB 1.417 70.281 68.868 -0.005 0.000 0.960 194 T HN 0.620 nan 8.240 nan 0.000 0.448 195 T N 2.973 117.541 114.554 0.023 0.000 2.812 195 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 195 T C -0.062 174.658 174.700 0.033 0.000 0.990 195 T CA -0.851 61.265 62.100 0.027 0.000 0.960 195 T CB 1.246 70.123 68.868 0.015 0.000 0.948 195 T HN 0.760 nan 8.240 nan 0.000 0.438 196 T N -0.288 114.292 114.554 0.044 0.000 2.893 196 T HA 0.840 5.190 4.350 -0.000 0.000 0.293 196 T C -0.284 174.450 174.700 0.058 0.000 1.027 196 T CA -0.907 61.221 62.100 0.046 0.000 0.988 196 T CB 1.851 70.746 68.868 0.046 0.000 1.043 196 T HN 0.648 nan 8.240 nan 0.000 0.461 197 T N -1.173 113.419 114.554 0.063 0.000 2.906 197 T HA 0.769 5.119 4.350 -0.000 0.000 0.295 197 T C -0.802 173.925 174.700 0.045 0.000 1.075 197 T CA -0.912 61.239 62.100 0.084 0.000 1.005 197 T CB 1.810 70.763 68.868 0.142 0.000 1.136 197 T HN 0.619 nan 8.240 nan 0.000 0.498 198 S N 1.523 117.231 115.700 0.014 0.000 2.721 198 S HA 0.439 4.909 4.470 -0.000 0.000 0.264 198 S C -0.686 173.869 174.600 -0.076 0.000 1.161 198 S CA -0.758 57.428 58.200 -0.023 0.000 1.113 198 S CB 0.244 63.420 63.200 -0.041 0.000 1.079 198 S HN 0.663 nan 8.310 nan 0.000 0.479 199 L N 2.719 123.920 121.223 -0.037 0.000 2.289 199 L HA 0.791 5.131 4.340 -0.000 0.000 0.285 199 L C 0.766 177.640 176.870 0.007 0.000 1.049 199 L CA -0.485 54.331 54.840 -0.040 0.000 0.804 199 L CB 1.335 43.428 42.059 0.058 0.000 1.195 199 L HN 0.696 nan 8.230 nan 0.000 0.428 200 G N 0.753 109.574 108.800 0.036 0.000 2.498 200 G HA2 0.594 4.554 3.960 -0.000 0.000 0.312 200 G HA3 0.594 4.554 3.960 -0.000 0.000 0.312 200 G C 0.147 175.149 174.900 0.170 0.000 1.230 200 G CA -0.004 45.142 45.100 0.076 0.000 0.968 200 G HN 0.894 nan 8.290 nan 0.000 0.481 201 G N -0.064 108.791 108.800 0.090 0.000 2.634 201 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.309 201 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.309 201 G C 1.408 176.311 174.900 0.005 0.000 1.265 201 G CA 0.661 45.793 45.100 0.054 0.000 0.998 201 G HN 1.130 nan 8.290 nan 0.000 0.551 202 L N -0.108 121.061 121.223 -0.090 0.000 2.187 202 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 202 L C 2.875 179.588 176.870 -0.261 0.000 1.100 202 L CA 1.545 56.257 54.840 -0.214 0.000 0.765 202 L CB -0.456 41.399 42.059 -0.339 0.000 0.904 202 L HN 0.424 nan 8.230 nan 0.000 0.437 203 F N 0.102 120.016 119.950 -0.060 0.000 2.293 203 F HA -0.195 4.332 4.527 -0.000 0.000 0.300 203 F C 2.522 178.294 175.800 -0.047 0.000 1.086 203 F CA 1.243 59.199 58.000 -0.073 0.000 1.375 203 F CB -0.246 38.649 39.000 -0.175 0.000 1.045 203 F HN -0.036 nan 8.300 nan 0.000 0.516 204 K N 0.008 120.470 120.400 0.104 0.000 2.121 204 K HA 0.032 4.352 4.320 -0.000 0.000 0.203 204 K C 2.138 178.742 176.600 0.007 0.000 1.041 204 K CA 1.331 57.651 56.287 0.056 0.000 0.969 204 K CB -0.431 32.096 32.500 0.046 0.000 0.799 204 K HN -0.040 nan 8.250 nan 0.000 0.456 205 S N -0.045 115.645 115.700 -0.018 0.000 2.335 205 S HA -0.058 4.412 4.470 -0.000 0.000 0.216 205 S C 0.878 175.440 174.600 -0.064 0.000 1.032 205 S CA 0.986 59.163 58.200 -0.039 0.000 1.000 205 S CB -0.430 62.745 63.200 -0.043 0.000 0.928 205 S HN 0.347 nan 8.310 nan 0.000 0.434 206 S N 1.321 116.965 115.700 -0.094 0.000 2.448 206 S HA 0.182 4.652 4.470 -0.000 0.000 0.279 206 S C 0.812 175.332 174.600 -0.133 0.000 1.195 206 S CA -0.534 57.599 58.200 -0.111 0.000 1.051 206 S CB 0.920 64.040 63.200 -0.132 0.000 0.948 206 S HN 0.430 nan 8.310 nan 0.000 0.493 207 Q N 4.113 123.820 119.800 -0.155 0.000 2.170 207 Q HA -0.180 4.160 4.340 -0.000 0.000 0.203 207 Q C 1.821 177.661 176.000 -0.266 0.000 0.976 207 Q CA 1.888 57.517 55.803 -0.290 0.000 0.858 207 Q CB -0.147 28.422 28.738 -0.282 0.000 0.907 207 Q HN 0.889 nan 8.270 nan 0.000 0.433 208 N N -0.724 117.897 118.700 -0.131 0.000 2.058 208 N HA -0.149 4.591 4.740 -0.000 0.000 0.191 208 N C 1.457 176.945 175.510 -0.037 0.000 1.037 208 N CA 2.446 55.460 53.050 -0.059 0.000 0.848 208 N CB -0.455 38.002 38.487 -0.049 0.000 1.021 208 N HN 0.118 nan 8.380 nan 0.000 0.422 209 T N 0.281 114.780 114.554 -0.093 0.000 2.737 209 T HA -0.107 4.243 4.350 -0.000 0.000 0.265 209 T C 1.825 176.539 174.700 0.025 0.000 1.038 209 T CA 1.113 63.138 62.100 -0.124 0.000 1.144 209 T CB -0.330 68.326 68.868 -0.352 0.000 0.866 209 T HN 0.299 nan 8.240 nan 0.000 0.434 210 R N 0.448 120.958 120.500 0.017 0.000 2.112 210 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 210 R C 2.204 178.707 176.300 0.338 0.000 1.137 210 R CA 2.080 58.288 56.100 0.181 0.000 0.944 210 R CB -0.440 29.863 30.300 0.004 0.000 0.857 210 R HN 0.629 nan 8.270 nan 0.000 0.435 211 H N -0.839 118.318 119.070 0.144 0.000 2.495 211 H HA -0.029 4.527 4.556 -0.000 0.000 0.287 211 H C 1.909 177.305 175.328 0.114 0.000 1.033 211 H CA 0.864 56.981 56.048 0.115 0.000 1.307 211 H CB 0.235 30.039 29.762 0.071 0.000 1.401 211 H HN 0.475 nan 8.280 nan 0.000 0.555 212 E N 0.496 120.845 120.200 0.248 0.000 2.072 212 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 212 E C 1.664 178.391 176.600 0.211 0.000 0.985 212 E CA 0.880 57.392 56.400 0.187 0.000 0.801 212 E CB -0.047 29.746 29.700 0.156 0.000 0.750 212 E HN 0.354 nan 8.360 nan 0.000 0.452 213 F N 1.496 121.559 119.950 0.188 0.000 2.084 213 F HA -0.137 4.390 4.527 -0.000 0.000 0.296 213 F C 1.901 177.757 175.800 0.093 0.000 1.111 213 F CA 1.275 59.381 58.000 0.177 0.000 1.224 213 F CB -0.230 38.949 39.000 0.298 0.000 0.991 213 F HN -0.101 nan 8.300 nan 0.000 0.471 214 L N 0.243 121.485 121.223 0.033 0.000 2.083 214 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 214 L C 2.711 179.497 176.870 -0.141 0.000 1.083 214 L CA 1.716 56.495 54.840 -0.101 0.000 0.752 214 L CB -0.811 41.317 42.059 0.115 0.000 0.899 214 L HN 0.188 nan 8.230 nan 0.000 0.433 215 R N 0.768 121.239 120.500 -0.048 0.000 2.073 215 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 215 R C 2.333 178.601 176.300 -0.053 0.000 1.134 215 R CA 1.499 57.590 56.100 -0.016 0.000 0.952 215 R CB -0.274 30.052 30.300 0.043 0.000 0.850 215 R HN 0.290 nan 8.270 nan 0.000 0.433 216 A N 1.011 123.725 122.820 -0.177 0.000 2.019 216 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 216 A C 0.954 178.126 177.584 -0.687 0.000 1.164 216 A CA 0.771 52.558 52.037 -0.417 0.000 0.644 216 A CB -0.306 18.523 19.000 -0.286 0.000 0.805 216 A HN 0.178 nan 8.150 nan 0.000 0.449 217 V N 0.202 119.797 119.914 -0.531 0.000 2.673 217 V HA 0.230 4.350 4.120 -0.000 0.000 0.303 217 V C 0.807 176.756 176.094 -0.241 0.000 1.046 217 V CA 0.502 62.537 62.300 -0.441 0.000 1.126 217 V CB -0.005 31.559 31.823 -0.432 0.000 0.934 217 V HN 0.840 nan 8.190 nan 0.000 0.487 218 R N 3.460 123.854 120.500 -0.177 0.000 2.288 218 R HA -0.169 4.171 4.340 -0.000 0.000 0.345 218 R C -1.305 175.099 176.300 0.173 0.000 1.094 218 R CA 0.533 56.605 56.100 -0.047 0.000 0.897 218 R CB -1.904 28.373 30.300 -0.039 0.000 2.636 218 R HN 0.866 nan 8.270 nan 0.000 0.491 219 H N 3.934 122.957 119.070 -0.078 0.000 2.887 219 H HA 0.281 4.837 4.556 -0.000 0.000 0.300 219 H C -0.440 174.880 175.328 -0.014 0.000 1.038 219 H CA -0.646 55.386 56.048 -0.026 0.000 1.352 219 H CB 0.667 30.418 29.762 -0.019 0.000 1.473 219 H HN 0.344 nan 8.280 nan 0.000 0.503 220 H N 3.927 123.037 119.070 0.067 0.000 3.248 220 H HA -0.081 4.475 4.556 -0.000 0.000 0.258 220 H C 0.303 175.646 175.328 0.027 0.000 0.923 220 H CA 0.833 56.900 56.048 0.032 0.000 1.416 220 H CB -0.343 29.423 29.762 0.006 0.000 1.523 220 H HN 0.794 nan 8.280 nan 0.000 0.528 221 N N 0.000 118.788 118.700 0.147 0.000 1.763 221 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 221 N CA 0.000 53.113 53.050 0.105 0.000 0.885 221 N CB 0.000 38.558 38.487 0.119 0.000 1.341 221 N HN 0.000 nan 8.380 nan 0.000 0.667