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 2vzf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTYSIVAISG SPSRNSTTAK LAEYALAHVL ARSDSQGRHI HVIDLDPKAL DATA SEQUENCE LRGDLSNAKL KEAVDATCNA DGLIVATPIY KASYTGLLKA FLDILPQFAL DATA SEQUENCE AGKAALPLAT GGSPAHVLAL DYGLRPVLHS MGVRHVVQSF FLVQSQFXXX DATA SEQUENCE XXKLAVEDDV ASQLNNAIDH FRLSLSSEPS TRHLGHPRPS LDATR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.216 176.300 -0.139 0.000 1.140 1 M CA 0.000 55.235 55.300 -0.109 0.000 0.988 1 M CB 0.000 32.558 32.600 -0.070 0.000 1.302 2 T N 0.180 114.604 114.554 -0.217 0.000 0.541 2 T HA -0.159 4.192 4.350 0.001 0.000 0.774 2 T C -1.117 173.420 174.700 -0.271 0.000 0.992 2 T CA 0.453 62.413 62.100 -0.232 0.000 4.077 2 T CB -0.704 68.106 68.868 -0.097 0.000 2.303 2 T HN 0.710 nan 8.240 nan 0.000 0.398 3 Y N 0.391 120.675 120.300 -0.026 0.000 2.376 3 Y HA 0.552 5.102 4.550 0.001 0.000 0.325 3 Y C 0.855 176.748 175.900 -0.011 0.000 1.199 3 Y CA -0.553 57.531 58.100 -0.027 0.000 1.206 3 Y CB 1.760 40.190 38.460 -0.049 0.000 1.229 3 Y HN 0.601 nan 8.280 nan 0.000 0.480 4 S N 3.513 119.328 115.700 0.193 0.000 2.498 4 S HA 0.511 4.982 4.470 0.001 0.000 0.324 4 S C -1.117 173.554 174.600 0.118 0.000 1.071 4 S CA -0.694 57.579 58.200 0.121 0.000 1.113 4 S CB -0.341 62.912 63.200 0.089 0.000 0.976 4 S HN 0.426 nan 8.310 nan 0.000 0.462 5 I N 5.611 126.244 120.570 0.106 0.000 2.331 5 I HA 0.402 4.573 4.170 0.001 0.000 0.292 5 I C -0.250 175.921 176.117 0.090 0.000 0.998 5 I CA -0.788 60.580 61.300 0.114 0.000 1.267 5 I CB 1.212 39.282 38.000 0.115 0.000 1.386 5 I HN 0.338 nan 8.210 nan 0.000 0.476 6 V N 6.025 125.988 119.914 0.081 0.000 2.409 6 V HA 0.641 4.761 4.120 0.001 0.000 0.291 6 V C 0.487 176.569 176.094 -0.020 0.000 1.020 6 V CA -0.750 61.576 62.300 0.043 0.000 0.848 6 V CB 1.548 33.409 31.823 0.063 0.000 0.990 6 V HN 0.875 nan 8.190 nan 0.000 0.430 7 A N 6.264 129.029 122.820 -0.092 0.000 2.302 7 A HA 0.894 5.214 4.320 0.001 0.000 0.285 7 A C -0.519 176.958 177.584 -0.179 0.000 1.105 7 A CA -0.388 51.508 52.037 -0.237 0.000 0.816 7 A CB 0.474 19.151 19.000 -0.539 0.000 1.067 7 A HN 0.786 nan 8.150 nan 0.000 0.489 8 I N 1.970 122.434 120.570 -0.176 0.000 2.529 8 I HA 0.252 4.423 4.170 0.001 0.000 0.284 8 I C -0.022 176.022 176.117 -0.122 0.000 1.088 8 I CA -0.170 61.059 61.300 -0.119 0.000 1.062 8 I CB 2.069 40.030 38.000 -0.064 0.000 1.218 8 I HN 0.671 nan 8.210 nan 0.000 0.442 9 S N 2.969 118.618 115.700 -0.084 0.000 2.537 9 S HA 0.752 5.222 4.470 0.001 0.000 0.301 9 S C 0.384 174.945 174.600 -0.064 0.000 1.092 9 S CA -0.509 57.654 58.200 -0.061 0.000 1.048 9 S CB 1.999 65.202 63.200 0.006 0.000 1.053 9 S HN 0.776 nan 8.310 nan 0.000 0.501 10 G N 0.341 109.106 108.800 -0.059 0.000 4.100 10 G HA2 0.310 4.270 3.960 0.001 0.000 0.294 10 G HA3 0.310 4.270 3.960 0.001 0.000 0.294 10 G C 0.031 174.872 174.900 -0.098 0.000 1.040 10 G CA -0.351 44.709 45.100 -0.068 0.000 0.829 10 G HN 0.762 nan 8.290 nan 0.000 0.505 11 S N 1.486 117.138 115.700 -0.080 0.000 2.548 11 S HA 0.359 4.830 4.470 0.001 0.000 0.277 11 S C -0.795 173.763 174.600 -0.070 0.000 1.315 11 S CA -1.112 57.027 58.200 -0.101 0.000 1.050 11 S CB 1.533 64.712 63.200 -0.036 0.000 0.918 11 S HN 0.150 nan 8.310 nan 0.000 0.497 12 P HA 0.136 nan 4.420 nan 0.000 0.249 12 P C -0.258 177.054 177.300 0.022 0.000 1.229 12 P CA -0.012 63.071 63.100 -0.029 0.000 0.788 12 P CB 0.209 31.889 31.700 -0.033 0.000 1.072 13 S N 0.521 116.240 115.700 0.033 0.000 2.549 13 S HA 0.404 4.875 4.470 0.001 0.000 0.297 13 S C 0.263 174.883 174.600 0.033 0.000 1.115 13 S CA -0.647 57.582 58.200 0.048 0.000 1.059 13 S CB 1.241 64.486 63.200 0.074 0.000 1.046 13 S HN -0.042 nan 8.310 nan 0.000 0.506 14 R N 2.405 122.922 120.500 0.028 0.000 2.390 14 R HA 0.190 4.531 4.340 0.001 0.000 0.291 14 R C 0.237 176.551 176.300 0.023 0.000 1.070 14 R CA -0.106 56.004 56.100 0.016 0.000 1.014 14 R CB -0.393 29.911 30.300 0.007 0.000 1.007 14 R HN 0.892 nan 8.270 nan 0.000 0.466 15 N N 0.221 118.934 118.700 0.021 0.000 2.738 15 N HA -0.197 4.544 4.740 0.001 0.000 0.249 15 N C -0.988 174.544 175.510 0.038 0.000 1.047 15 N CA 0.925 53.992 53.050 0.028 0.000 0.707 15 N CB -0.563 37.936 38.487 0.019 0.000 0.937 15 N HN 0.708 nan 8.380 nan 0.000 0.545 16 S N -1.978 113.751 115.700 0.048 0.000 2.565 16 S HA 0.315 4.786 4.470 0.001 0.000 0.276 16 S C 1.548 176.175 174.600 0.043 0.000 1.326 16 S CA 0.176 58.404 58.200 0.046 0.000 1.045 16 S CB 1.484 64.711 63.200 0.045 0.000 0.918 16 S HN 0.239 nan 8.310 nan 0.000 0.505 17 T N 2.982 117.554 114.554 0.031 0.000 2.788 17 T HA -0.096 4.255 4.350 0.001 0.000 0.268 17 T C 1.861 176.570 174.700 0.015 0.000 1.044 17 T CA 1.979 64.090 62.100 0.018 0.000 1.139 17 T CB -0.791 68.076 68.868 -0.001 0.000 0.867 17 T HN 0.809 nan 8.240 nan 0.000 0.454 18 T N 2.120 116.679 114.554 0.010 0.000 2.665 18 T HA -0.130 4.221 4.350 0.001 0.000 0.268 18 T C 2.392 177.103 174.700 0.019 0.000 1.035 18 T CA 1.360 63.459 62.100 -0.001 0.000 1.151 18 T CB -0.586 68.276 68.868 -0.010 0.000 0.862 18 T HN 0.468 nan 8.240 nan 0.000 0.438 19 A N 1.474 124.324 122.820 0.050 0.000 1.933 19 A HA -0.115 4.206 4.320 0.001 0.000 0.218 19 A C 2.246 179.917 177.584 0.145 0.000 1.175 19 A CA 1.578 53.682 52.037 0.111 0.000 0.628 19 A CB -0.413 18.665 19.000 0.129 0.000 0.814 19 A HN 0.484 nan 8.150 nan 0.000 0.444 20 K N -0.538 119.923 120.400 0.102 0.000 2.097 20 K HA 0.029 4.350 4.320 0.001 0.000 0.205 20 K C 1.913 178.574 176.600 0.101 0.000 1.050 20 K CA 1.003 57.352 56.287 0.104 0.000 0.938 20 K CB -0.276 32.267 32.500 0.072 0.000 0.718 20 K HN 0.467 nan 8.250 nan 0.000 0.442 21 L N 0.525 121.784 121.223 0.061 0.000 2.027 21 L HA -0.164 4.177 4.340 0.001 0.000 0.206 21 L C 2.401 179.305 176.870 0.056 0.000 1.074 21 L CA 1.256 56.131 54.840 0.057 0.000 0.745 21 L CB -0.410 41.670 42.059 0.034 0.000 0.898 21 L HN 0.196 nan 8.230 nan 0.000 0.433 22 A N -0.633 122.174 122.820 -0.022 0.000 1.972 22 A HA -0.262 4.058 4.320 0.001 0.000 0.219 22 A C 2.041 179.529 177.584 -0.161 0.000 1.169 22 A CA 1.848 53.793 52.037 -0.153 0.000 0.635 22 A CB -0.414 18.384 19.000 -0.337 0.000 0.810 22 A HN 0.473 nan 8.150 nan 0.000 0.446 23 E N -1.144 119.045 120.200 -0.019 0.000 2.072 23 E HA -0.156 4.195 4.350 0.001 0.000 0.190 23 E C 1.710 178.347 176.600 0.062 0.000 0.982 23 E CA 1.340 57.775 56.400 0.059 0.000 0.803 23 E CB -0.559 29.252 29.700 0.185 0.000 0.755 23 E HN 0.664 nan 8.360 nan 0.000 0.453 24 Y N 0.518 120.817 120.300 -0.002 0.000 2.128 24 Y HA -0.261 4.289 4.550 0.001 0.000 0.284 24 Y C 2.089 177.990 175.900 0.002 0.000 1.154 24 Y CA 2.393 60.495 58.100 0.003 0.000 1.149 24 Y CB -0.720 37.729 38.460 -0.018 0.000 0.976 24 Y HN 0.103 nan 8.280 nan 0.000 0.505 25 A N 0.110 122.947 122.820 0.029 0.000 1.908 25 A HA -0.211 4.110 4.320 0.001 0.000 0.218 25 A C 2.192 179.743 177.584 -0.055 0.000 1.181 25 A CA 1.857 53.867 52.037 -0.046 0.000 0.627 25 A CB -1.253 17.728 19.000 -0.031 0.000 0.818 25 A HN 0.577 nan 8.150 nan 0.000 0.445 26 L N -0.427 120.758 121.223 -0.064 0.000 2.093 26 L HA 0.003 4.343 4.340 0.001 0.000 0.208 26 L C 2.620 179.476 176.870 -0.023 0.000 1.085 26 L CA 2.077 56.898 54.840 -0.032 0.000 0.755 26 L CB -0.666 41.356 42.059 -0.062 0.000 0.904 26 L HN 0.326 nan 8.230 nan 0.000 0.435 27 A N -1.782 120.999 122.820 -0.064 0.000 1.969 27 A HA -0.238 4.083 4.320 0.001 0.000 0.218 27 A C 2.354 179.876 177.584 -0.104 0.000 1.169 27 A CA 1.484 53.474 52.037 -0.079 0.000 0.635 27 A CB -0.951 17.989 19.000 -0.101 0.000 0.810 27 A HN 0.686 nan 8.150 nan 0.000 0.445 28 H N -0.155 118.754 119.070 -0.269 0.000 2.363 28 H HA -0.049 4.507 4.556 0.001 0.000 0.301 28 H C 2.041 177.298 175.328 -0.118 0.000 1.074 28 H CA 1.980 57.879 56.048 -0.247 0.000 1.354 28 H CB 0.032 29.584 29.762 -0.351 0.000 1.397 28 H HN 0.230 nan 8.280 nan 0.000 0.516 29 V N 1.619 121.582 119.914 0.082 0.000 2.343 29 V HA -0.241 3.880 4.120 0.001 0.000 0.247 29 V C 2.888 178.975 176.094 -0.012 0.000 1.051 29 V CA 1.356 63.685 62.300 0.049 0.000 1.036 29 V CB -0.514 31.364 31.823 0.092 0.000 0.654 29 V HN 0.352 nan 8.190 nan 0.000 0.451 30 L N 0.115 121.331 121.223 -0.011 0.000 2.291 30 L HA -0.005 4.336 4.340 0.001 0.000 0.214 30 L C 2.538 179.387 176.870 -0.035 0.000 1.120 30 L CA 1.195 56.029 54.840 -0.010 0.000 0.799 30 L CB -0.839 41.221 42.059 0.002 0.000 0.925 30 L HN 0.371 nan 8.230 nan 0.000 0.446 31 A N 0.252 123.026 122.820 -0.076 0.000 2.168 31 A HA -0.066 4.254 4.320 0.001 0.000 0.215 31 A C 2.128 179.651 177.584 -0.101 0.000 1.152 31 A CA 0.894 52.871 52.037 -0.100 0.000 0.716 31 A CB -0.211 18.694 19.000 -0.159 0.000 0.794 31 A HN 0.391 nan 8.150 nan 0.000 0.465 32 R N -0.755 119.688 120.500 -0.094 0.000 2.531 32 R HA 0.176 4.517 4.340 0.001 0.000 0.316 32 R C -0.324 175.954 176.300 -0.036 0.000 0.955 32 R CA 0.670 56.723 56.100 -0.079 0.000 1.120 32 R CB 0.739 30.971 30.300 -0.114 0.000 1.361 32 R HN 0.495 nan 8.270 nan 0.000 0.534 33 S N -0.892 114.801 115.700 -0.011 0.000 2.661 33 S HA 0.242 4.712 4.470 0.001 0.000 0.285 33 S C -1.038 173.604 174.600 0.070 0.000 1.138 33 S CA -1.024 57.202 58.200 0.045 0.000 0.855 33 S CB 2.059 65.291 63.200 0.053 0.000 1.136 33 S HN -0.040 nan 8.310 nan 0.000 0.484 34 D N 1.131 121.597 120.400 0.110 0.000 2.551 34 D HA 0.464 5.105 4.640 0.001 0.000 0.223 34 D C -0.700 175.664 176.300 0.106 0.000 1.144 34 D CA 0.204 54.238 54.000 0.057 0.000 1.025 34 D CB -0.455 40.339 40.800 -0.010 0.000 1.085 34 D HN 0.446 nan 8.370 nan 0.000 0.506 35 S N 1.879 117.643 115.700 0.106 0.000 2.568 35 S HA 0.474 4.945 4.470 0.001 0.000 0.293 35 S C -0.468 174.171 174.600 0.065 0.000 1.089 35 S CA -0.924 57.350 58.200 0.124 0.000 0.945 35 S CB 2.108 65.382 63.200 0.122 0.000 1.077 35 S HN 0.341 nan 8.310 nan 0.000 0.485 36 Q N 0.161 120.002 119.800 0.068 0.000 2.306 36 Q HA 0.713 5.053 4.340 0.001 0.000 0.265 36 Q C -0.284 175.752 176.000 0.059 0.000 1.022 36 Q CA -0.839 54.994 55.803 0.050 0.000 0.853 36 Q CB 2.232 30.994 28.738 0.041 0.000 1.327 36 Q HN 0.834 nan 8.270 nan 0.000 0.449 37 G N 0.962 109.793 108.800 0.051 0.000 2.694 37 G HA2 0.751 4.712 3.960 0.001 0.000 0.290 37 G HA3 0.751 4.712 3.960 0.001 0.000 0.290 37 G C -1.492 173.445 174.900 0.061 0.000 1.386 37 G CA -0.809 44.325 45.100 0.057 0.000 0.872 37 G HN 0.633 nan 8.290 nan 0.000 0.475 38 R N -0.824 119.717 120.500 0.068 0.000 2.740 38 R HA 0.631 4.972 4.340 0.001 0.000 0.273 38 R C -1.822 174.550 176.300 0.121 0.000 0.998 38 R CA -1.011 55.142 56.100 0.088 0.000 0.900 38 R CB 1.919 32.264 30.300 0.074 0.000 1.223 38 R HN 0.514 nan 8.270 nan 0.000 0.466 39 H N 3.226 122.310 119.070 0.023 0.000 2.718 39 H HA 0.398 4.955 4.556 0.001 0.000 0.295 39 H C -0.838 174.493 175.328 0.005 0.000 1.051 39 H CA -1.334 54.699 56.048 -0.025 0.000 1.260 39 H CB 0.601 30.348 29.762 -0.024 0.000 1.403 39 H HN 0.632 nan 8.280 nan 0.000 0.488 40 I N 6.339 127.001 120.570 0.154 0.000 2.406 40 I HA 0.019 4.190 4.170 0.001 0.000 0.293 40 I C 0.448 176.541 176.117 -0.039 0.000 1.101 40 I CA 0.134 61.431 61.300 -0.006 0.000 1.334 40 I CB 0.060 37.935 38.000 -0.209 0.000 1.421 40 I HN 0.462 nan 8.210 nan 0.000 0.513 41 H N 6.141 125.108 119.070 -0.171 0.000 2.705 41 H HA 0.116 4.673 4.556 0.001 0.000 0.291 41 H C 0.973 176.193 175.328 -0.179 0.000 1.085 41 H CA -0.600 55.347 56.048 -0.169 0.000 1.357 41 H CB 1.761 31.388 29.762 -0.225 0.000 1.419 41 H HN 0.436 nan 8.280 nan 0.000 0.462 42 V N 4.621 124.473 119.914 -0.104 0.000 2.759 42 V HA -0.220 3.901 4.120 0.001 0.000 0.256 42 V C 2.344 178.401 176.094 -0.061 0.000 1.080 42 V CA 1.187 63.398 62.300 -0.148 0.000 1.101 42 V CB -0.496 31.242 31.823 -0.141 0.000 0.698 42 V HN 0.747 nan 8.190 nan 0.000 0.477 43 I N 0.268 120.822 120.570 -0.027 0.000 2.454 43 I HA -0.218 3.953 4.170 0.001 0.000 0.254 43 I C 1.666 177.767 176.117 -0.027 0.000 1.156 43 I CA 1.543 62.832 61.300 -0.018 0.000 1.433 43 I CB -0.003 37.993 38.000 -0.006 0.000 1.082 43 I HN 0.314 nan 8.210 nan 0.000 0.432 44 D N 0.408 120.784 120.400 -0.039 0.000 2.350 44 D HA 0.121 4.762 4.640 0.001 0.000 0.213 44 D C 0.443 176.716 176.300 -0.044 0.000 1.031 44 D CA 0.145 54.111 54.000 -0.056 0.000 0.861 44 D CB 0.243 40.984 40.800 -0.098 0.000 0.926 44 D HN 0.158 nan 8.370 nan 0.000 0.520 45 L N 0.979 122.179 121.223 -0.038 0.000 2.439 45 L HA 0.152 4.493 4.340 0.001 0.000 0.261 45 L C 0.432 177.304 176.870 0.002 0.000 1.153 45 L CA -0.525 54.305 54.840 -0.016 0.000 0.808 45 L CB 0.598 42.650 42.059 -0.011 0.000 1.126 45 L HN -0.164 nan 8.230 nan 0.000 0.460 46 D N 2.421 122.830 120.400 0.015 0.000 2.434 46 D HA 0.064 4.705 4.640 0.001 0.000 0.252 46 D C -1.664 174.650 176.300 0.023 0.000 1.185 46 D CA -0.734 53.275 54.000 0.016 0.000 0.886 46 D CB 1.062 41.873 40.800 0.018 0.000 1.148 46 D HN 0.293 nan 8.370 nan 0.000 0.483 47 P HA -0.204 nan 4.420 nan 0.000 0.214 47 P C 1.099 178.413 177.300 0.025 0.000 1.163 47 P CA 1.286 64.399 63.100 0.022 0.000 0.889 47 P CB 0.131 31.840 31.700 0.016 0.000 0.790 48 K N -0.304 120.108 120.400 0.020 0.000 2.009 48 K HA -0.167 4.154 4.320 0.001 0.000 0.210 48 K C 2.026 178.639 176.600 0.021 0.000 1.049 48 K CA 1.824 58.122 56.287 0.018 0.000 0.929 48 K CB -0.747 31.762 32.500 0.014 0.000 0.714 48 K HN -0.030 nan 8.250 nan 0.000 0.440 49 A N 1.020 123.855 122.820 0.024 0.000 1.930 49 A HA -0.116 4.205 4.320 0.001 0.000 0.217 49 A C 2.031 179.638 177.584 0.039 0.000 1.175 49 A CA 1.247 53.301 52.037 0.028 0.000 0.627 49 A CB -0.560 18.458 19.000 0.030 0.000 0.815 49 A HN 0.404 nan 8.150 nan 0.000 0.443 50 L N -0.016 121.239 121.223 0.053 0.000 1.976 50 L HA -0.072 4.269 4.340 0.001 0.000 0.209 50 L C 2.176 179.076 176.870 0.050 0.000 1.071 50 L CA 1.782 56.668 54.840 0.077 0.000 0.746 50 L CB -0.543 41.573 42.059 0.095 0.000 0.890 50 L HN 0.385 nan 8.230 nan 0.000 0.432 51 L N -0.490 120.756 121.223 0.038 0.000 2.353 51 L HA -0.115 4.225 4.340 0.001 0.000 0.220 51 L C 1.979 178.858 176.870 0.015 0.000 1.133 51 L CA 0.604 55.460 54.840 0.026 0.000 0.798 51 L CB -0.557 41.516 42.059 0.023 0.000 0.922 51 L HN 0.340 nan 8.230 nan 0.000 0.445 52 R N -0.254 120.254 120.500 0.014 0.000 2.404 52 R HA 0.220 4.561 4.340 0.001 0.000 0.237 52 R C 1.076 177.376 176.300 0.001 0.000 0.907 52 R CA 0.697 56.800 56.100 0.006 0.000 1.063 52 R CB 0.388 30.692 30.300 0.007 0.000 1.134 52 R HN 0.270 nan 8.270 nan 0.000 0.529 53 G N 2.669 111.471 108.800 0.003 0.000 2.246 53 G HA2 -0.264 3.697 3.960 0.001 0.000 0.273 53 G HA3 -0.264 3.697 3.960 0.001 0.000 0.273 53 G C -0.520 174.378 174.900 -0.003 0.000 1.055 53 G CA 0.475 45.569 45.100 -0.009 0.000 0.851 53 G HN 0.303 nan 8.290 nan 0.000 0.500 54 D N 0.161 120.567 120.400 0.009 0.000 2.402 54 D HA 0.332 4.972 4.640 0.001 0.000 0.235 54 D C 1.465 177.774 176.300 0.016 0.000 1.226 54 D CA -0.766 53.241 54.000 0.010 0.000 0.918 54 D CB 0.287 41.095 40.800 0.013 0.000 1.043 54 D HN -0.018 nan 8.370 nan 0.000 0.506 55 L N 2.945 124.175 121.223 0.011 0.000 2.650 55 L HA 0.004 4.344 4.340 0.001 0.000 0.235 55 L C 2.163 179.044 176.870 0.017 0.000 1.149 55 L CA 0.585 55.435 54.840 0.016 0.000 0.887 55 L CB -1.346 40.719 42.059 0.009 0.000 1.021 55 L HN 0.426 nan 8.230 nan 0.000 0.441 56 S N -1.914 113.795 115.700 0.014 0.000 2.496 56 S HA -0.030 4.441 4.470 0.001 0.000 0.224 56 S C 1.046 175.656 174.600 0.016 0.000 0.996 56 S CA -0.165 58.043 58.200 0.013 0.000 0.927 56 S CB -0.320 62.886 63.200 0.010 0.000 0.774 56 S HN 0.507 nan 8.310 nan 0.000 0.524 57 N N 1.474 120.186 118.700 0.020 0.000 2.401 57 N HA 0.287 5.028 4.740 0.001 0.000 0.255 57 N C 1.100 176.627 175.510 0.028 0.000 1.110 57 N CA 0.566 53.630 53.050 0.023 0.000 0.949 57 N CB 1.338 39.842 38.487 0.027 0.000 1.110 57 N HN 0.311 nan 8.380 nan 0.000 0.490 58 A N 5.046 127.880 122.820 0.023 0.000 1.933 58 A HA -0.163 4.158 4.320 0.001 0.000 0.218 58 A C 2.096 179.699 177.584 0.032 0.000 1.175 58 A CA 1.271 53.324 52.037 0.025 0.000 0.628 58 A CB -0.302 18.709 19.000 0.019 0.000 0.814 58 A HN 0.803 nan 8.150 nan 0.000 0.444 59 K N -0.849 119.569 120.400 0.029 0.000 2.148 59 K HA -0.090 4.230 4.320 0.001 0.000 0.204 59 K C 1.878 178.511 176.600 0.055 0.000 1.050 59 K CA 1.243 57.549 56.287 0.032 0.000 0.942 59 K CB -0.224 32.286 32.500 0.017 0.000 0.724 59 K HN 0.357 nan 8.250 nan 0.000 0.446 60 L N 1.873 123.137 121.223 0.069 0.000 2.027 60 L HA -0.157 4.184 4.340 0.001 0.000 0.206 60 L C 2.207 179.157 176.870 0.134 0.000 1.074 60 L CA 1.946 56.858 54.840 0.120 0.000 0.745 60 L CB -0.546 41.577 42.059 0.106 0.000 0.898 60 L HN 0.070 nan 8.230 nan 0.000 0.433 61 K N -0.266 120.183 120.400 0.082 0.000 2.209 61 K HA -0.180 4.141 4.320 0.001 0.000 0.204 61 K C 1.808 178.454 176.600 0.076 0.000 1.048 61 K CA 1.807 58.134 56.287 0.067 0.000 0.940 61 K CB -0.184 32.342 32.500 0.042 0.000 0.729 61 K HN 0.526 nan 8.250 nan 0.000 0.451 62 E N -0.205 120.040 120.200 0.076 0.000 2.072 62 E HA -0.065 4.286 4.350 0.001 0.000 0.190 62 E C 2.006 178.665 176.600 0.099 0.000 0.982 62 E CA 0.880 57.322 56.400 0.071 0.000 0.803 62 E CB -0.137 29.594 29.700 0.051 0.000 0.755 62 E HN 0.474 nan 8.360 nan 0.000 0.453 63 A N 0.882 123.780 122.820 0.130 0.000 1.877 63 A HA -0.163 4.157 4.320 0.001 0.000 0.216 63 A C 2.477 180.272 177.584 0.352 0.000 1.186 63 A CA 1.284 53.435 52.037 0.190 0.000 0.620 63 A CB -0.749 18.338 19.000 0.145 0.000 0.822 63 A HN 0.124 nan 8.150 nan 0.000 0.443 64 V N 0.605 120.703 119.914 0.308 0.000 2.343 64 V HA -0.226 3.895 4.120 0.001 0.000 0.247 64 V C 2.150 178.303 176.094 0.098 0.000 1.051 64 V CA 2.317 64.705 62.300 0.147 0.000 1.036 64 V CB -0.796 31.036 31.823 0.015 0.000 0.654 64 V HN 0.504 nan 8.190 nan 0.000 0.451 65 D N 0.373 120.825 120.400 0.087 0.000 2.144 65 D HA -0.087 4.554 4.640 0.001 0.000 0.200 65 D C 2.223 178.570 176.300 0.077 0.000 0.978 65 D CA 1.536 55.576 54.000 0.067 0.000 0.833 65 D CB -0.337 40.496 40.800 0.055 0.000 0.961 65 D HN 0.429 nan 8.370 nan 0.000 0.470 66 A N 0.379 123.255 122.820 0.094 0.000 1.902 66 A HA -0.170 4.151 4.320 0.001 0.000 0.217 66 A C 2.359 180.005 177.584 0.102 0.000 1.181 66 A CA 2.060 54.151 52.037 0.090 0.000 0.623 66 A CB -0.917 18.137 19.000 0.089 0.000 0.818 66 A HN 0.206 nan 8.150 nan 0.000 0.443 67 T N -0.728 113.909 114.554 0.137 0.000 2.708 67 T HA -0.184 4.167 4.350 0.001 0.000 0.266 67 T C 1.810 176.563 174.700 0.089 0.000 1.037 67 T CA 1.648 63.828 62.100 0.134 0.000 1.146 67 T CB -0.650 68.336 68.868 0.197 0.000 0.865 67 T HN 0.564 nan 8.240 nan 0.000 0.435 68 C N 2.076 121.419 119.300 0.071 0.000 2.437 68 C HA 0.063 4.523 4.460 0.001 0.000 0.283 68 C C 2.152 177.182 174.990 0.067 0.000 1.424 68 C CA 0.110 59.165 59.018 0.062 0.000 1.782 68 C CB -1.203 26.567 27.740 0.050 0.000 1.833 68 C HN 0.538 nan 8.230 nan 0.000 0.532 69 N N 0.835 119.575 118.700 0.068 0.000 2.236 69 N HA 0.187 4.927 4.740 0.001 0.000 0.196 69 N C 0.431 175.983 175.510 0.069 0.000 1.114 69 N CA 0.157 53.245 53.050 0.063 0.000 0.859 69 N CB 0.086 38.606 38.487 0.055 0.000 0.982 69 N HN 0.448 nan 8.380 nan 0.000 0.493 70 A N 0.604 123.471 122.820 0.078 0.000 2.407 70 A HA 0.155 4.476 4.320 0.001 0.000 0.248 70 A C 0.785 178.423 177.584 0.089 0.000 1.082 70 A CA -0.072 52.017 52.037 0.087 0.000 0.785 70 A CB 0.595 19.649 19.000 0.091 0.000 1.020 70 A HN 0.062 nan 8.150 nan 0.000 0.489 71 D N 1.111 121.571 120.400 0.101 0.000 2.271 71 D HA 0.120 4.761 4.640 0.001 0.000 0.206 71 D C 0.832 177.165 176.300 0.054 0.000 0.967 71 D CA 1.452 55.508 54.000 0.092 0.000 0.867 71 D CB 0.374 41.277 40.800 0.171 0.000 0.960 71 D HN 0.653 nan 8.370 nan 0.000 0.509 72 G N 0.398 109.256 108.800 0.096 0.000 2.638 72 G HA2 0.584 4.545 3.960 0.001 0.000 0.302 72 G HA3 0.584 4.545 3.960 0.001 0.000 0.302 72 G C -1.250 173.835 174.900 0.308 0.000 1.365 72 G CA -0.526 44.727 45.100 0.256 0.000 0.987 72 G HN -0.029 nan 8.290 nan 0.000 0.495 73 L N 1.931 123.272 121.223 0.196 0.000 2.341 73 L HA 0.535 4.876 4.340 0.001 0.000 0.278 73 L C -0.323 176.389 176.870 -0.263 0.000 1.005 73 L CA -0.793 54.045 54.840 -0.003 0.000 0.818 73 L CB 2.184 44.234 42.059 -0.014 0.000 1.259 73 L HN 0.323 nan 8.230 nan 0.000 0.418 74 I N 3.759 124.150 120.570 -0.299 0.000 2.321 74 I HA 0.299 4.470 4.170 0.001 0.000 0.291 74 I C -0.488 175.477 176.117 -0.253 0.000 0.998 74 I CA -0.634 60.413 61.300 -0.422 0.000 1.227 74 I CB 1.685 39.462 38.000 -0.372 0.000 1.368 74 I HN 0.220 nan 8.210 nan 0.000 0.466 75 V N 6.153 125.944 119.914 -0.206 0.000 2.357 75 V HA 0.701 4.822 4.120 0.001 0.000 0.284 75 V C 0.165 176.201 176.094 -0.097 0.000 1.018 75 V CA -0.472 61.754 62.300 -0.124 0.000 0.841 75 V CB 1.337 33.106 31.823 -0.090 0.000 0.991 75 V HN 0.817 nan 8.190 nan 0.000 0.437 76 A N 3.848 126.616 122.820 -0.086 0.000 2.356 76 A HA 0.940 5.261 4.320 0.001 0.000 0.310 76 A C -0.184 177.381 177.584 -0.033 0.000 1.075 76 A CA -0.507 51.496 52.037 -0.057 0.000 0.746 76 A CB 1.655 20.606 19.000 -0.082 0.000 1.221 76 A HN 0.736 nan 8.150 nan 0.000 0.443 77 T N 3.146 117.697 114.554 -0.005 0.000 2.903 77 T HA 0.719 5.070 4.350 0.001 0.000 0.299 77 T C -3.027 171.672 174.700 -0.001 0.000 1.093 77 T CA -1.290 60.809 62.100 -0.002 0.000 1.002 77 T CB 2.073 70.974 68.868 0.056 0.000 1.127 77 T HN 0.540 nan 8.240 nan 0.000 0.488 78 P HA 0.375 nan 4.420 nan 0.000 0.276 78 P C -0.871 176.495 177.300 0.110 0.000 1.252 78 P CA -0.589 62.544 63.100 0.054 0.000 0.802 78 P CB 0.717 32.484 31.700 0.111 0.000 1.035 79 I N 2.230 122.884 120.570 0.139 0.000 2.315 79 I HA 0.250 4.421 4.170 0.001 0.000 0.291 79 I C -0.109 176.079 176.117 0.118 0.000 1.006 79 I CA -0.593 60.732 61.300 0.041 0.000 1.265 79 I CB -0.477 37.438 38.000 -0.142 0.000 1.387 79 I HN 0.290 nan 8.210 nan 0.000 0.475 80 Y N 5.743 125.965 120.300 -0.129 0.000 2.376 80 Y HA 0.327 4.878 4.550 0.001 0.000 0.340 80 Y C 0.514 176.349 175.900 -0.109 0.000 0.965 80 Y CA -1.690 56.351 58.100 -0.098 0.000 1.078 80 Y CB 1.387 39.822 38.460 -0.041 0.000 1.193 80 Y HN 0.393 nan 8.280 nan 0.000 0.452 81 K N 2.205 122.608 120.400 0.004 0.000 3.311 81 K HA -0.225 4.095 4.320 0.001 0.000 0.270 81 K C 0.598 177.165 176.600 -0.055 0.000 0.927 81 K CA 0.879 57.151 56.287 -0.025 0.000 0.706 81 K CB -1.815 30.683 32.500 -0.003 0.000 1.418 81 K HN 1.226 nan 8.250 nan 0.000 0.459 82 A N -1.630 121.147 122.820 -0.071 0.000 2.826 82 A HA -0.262 4.059 4.320 0.001 0.000 0.274 82 A C 0.565 178.083 177.584 -0.110 0.000 1.443 82 A CA 1.768 53.764 52.037 -0.069 0.000 0.833 82 A CB -1.359 17.616 19.000 -0.043 0.000 1.023 82 A HN 1.020 nan 8.150 nan 0.000 0.600 83 S N -2.887 112.721 115.700 -0.154 0.000 2.724 83 S HA 0.637 5.108 4.470 0.001 0.000 0.278 83 S C -0.155 174.311 174.600 -0.224 0.000 1.190 83 S CA -0.133 57.891 58.200 -0.294 0.000 0.860 83 S CB 0.377 63.246 63.200 -0.552 0.000 1.206 83 S HN 1.573 nan 8.310 nan 0.000 0.507 84 Y N 1.231 121.548 120.300 0.029 0.000 2.335 84 Y HA 0.530 5.081 4.550 0.001 0.000 0.348 84 Y C 1.032 176.918 175.900 -0.024 0.000 1.280 84 Y CA -0.267 57.835 58.100 0.003 0.000 1.504 84 Y CB -1.109 37.355 38.460 0.006 0.000 1.366 84 Y HN 0.588 nan 8.280 nan 0.000 0.621 85 T N -2.098 112.550 114.554 0.157 0.000 2.899 85 T HA 0.361 4.711 4.350 0.001 0.000 0.295 85 T C 1.282 176.066 174.700 0.139 0.000 1.033 85 T CA -0.286 61.808 62.100 -0.010 0.000 1.084 85 T CB 1.097 69.815 68.868 -0.250 0.000 0.979 85 T HN 0.956 nan 8.240 nan 0.000 0.532 86 G N 0.606 109.458 108.800 0.086 0.000 2.422 86 G HA2 -0.111 3.850 3.960 0.001 0.000 0.218 86 G HA3 -0.111 3.850 3.960 0.001 0.000 0.218 86 G C 1.261 176.197 174.900 0.060 0.000 1.140 86 G CA 0.640 45.802 45.100 0.104 0.000 0.775 86 G HN 0.675 nan 8.290 nan 0.000 0.545 87 L N 0.277 121.508 121.223 0.013 0.000 1.989 87 L HA -0.024 4.317 4.340 0.001 0.000 0.211 87 L C 2.566 179.450 176.870 0.023 0.000 1.071 87 L CA 1.864 56.706 54.840 0.005 0.000 0.749 87 L CB -0.610 41.423 42.059 -0.043 0.000 0.890 87 L HN 0.218 nan 8.230 nan 0.000 0.431 88 L N -0.479 120.748 121.223 0.007 0.000 2.056 88 L HA -0.172 4.168 4.340 0.001 0.000 0.207 88 L C 2.484 179.358 176.870 0.006 0.000 1.078 88 L CA 1.939 56.787 54.840 0.014 0.000 0.749 88 L CB -0.837 41.210 42.059 -0.021 0.000 0.901 88 L HN 0.260 nan 8.230 nan 0.000 0.433 89 K N 0.329 120.702 120.400 -0.044 0.000 2.097 89 K HA -0.049 4.272 4.320 0.001 0.000 0.206 89 K C 2.011 178.591 176.600 -0.033 0.000 1.049 89 K CA 1.577 57.793 56.287 -0.117 0.000 0.933 89 K CB -0.719 31.755 32.500 -0.043 0.000 0.717 89 K HN 0.440 nan 8.250 nan 0.000 0.442 90 A N -0.278 122.560 122.820 0.029 0.000 1.940 90 A HA -0.137 4.184 4.320 0.001 0.000 0.219 90 A C 2.169 179.786 177.584 0.055 0.000 1.176 90 A CA 1.508 53.568 52.037 0.038 0.000 0.631 90 A CB -0.795 18.240 19.000 0.059 0.000 0.814 90 A HN 0.426 nan 8.150 nan 0.000 0.446 91 F N 0.437 120.359 119.950 -0.048 0.000 2.098 91 F HA -0.039 4.489 4.527 0.002 0.000 0.294 91 F C 1.939 177.704 175.800 -0.059 0.000 1.107 91 F CA 1.485 59.458 58.000 -0.044 0.000 1.234 91 F CB -0.406 38.569 39.000 -0.041 0.000 1.002 91 F HN 0.122 nan 8.300 nan 0.000 0.472 92 L N -0.063 121.086 121.223 -0.123 0.000 2.127 92 L HA -0.236 4.104 4.340 0.001 0.000 0.211 92 L C 1.912 178.641 176.870 -0.235 0.000 1.089 92 L CA 1.333 56.042 54.840 -0.219 0.000 0.757 92 L CB -0.871 41.099 42.059 -0.149 0.000 0.899 92 L HN 0.079 nan 8.230 nan 0.000 0.434 93 D N 0.376 120.672 120.400 -0.173 0.000 2.263 93 D HA -0.138 4.502 4.640 0.001 0.000 0.208 93 D C 1.989 178.187 176.300 -0.170 0.000 0.971 93 D CA 1.186 55.099 54.000 -0.144 0.000 0.867 93 D CB 0.007 40.755 40.800 -0.087 0.000 0.929 93 D HN 0.546 nan 8.370 nan 0.000 0.492 94 I N -2.326 118.101 120.570 -0.238 0.000 3.793 94 I HA 0.106 4.277 4.170 0.001 0.000 0.315 94 I C 0.381 176.350 176.117 -0.247 0.000 1.275 94 I CA -0.119 61.053 61.300 -0.214 0.000 1.214 94 I CB -0.141 37.746 38.000 -0.188 0.000 1.018 94 I HN -0.218 nan 8.210 nan 0.000 0.439 95 L N 2.720 123.754 121.223 -0.315 0.000 2.439 95 L HA 0.304 4.645 4.340 0.001 0.000 0.269 95 L C -1.853 174.916 176.870 -0.169 0.000 1.179 95 L CA -1.560 53.125 54.840 -0.258 0.000 0.828 95 L CB -0.356 41.538 42.059 -0.275 0.000 1.106 95 L HN -0.051 nan 8.230 nan 0.000 0.467 96 P HA -0.075 nan 4.420 nan 0.000 0.267 96 P C 0.327 177.541 177.300 -0.144 0.000 1.201 96 P CA 0.009 63.053 63.100 -0.092 0.000 0.775 96 P CB 0.448 32.132 31.700 -0.028 0.000 0.854 97 Q N 1.077 120.748 119.800 -0.215 0.000 2.118 97 Q HA -0.200 4.141 4.340 0.001 0.000 0.211 97 Q C 0.154 175.782 176.000 -0.620 0.000 0.998 97 Q CA 1.757 57.282 55.803 -0.462 0.000 0.872 97 Q CB -0.211 28.182 28.738 -0.576 0.000 0.925 97 Q HN 0.505 nan 8.270 nan 0.000 0.414 98 F N -1.325 118.606 119.950 -0.031 0.000 2.893 98 F HA 0.386 4.913 4.527 0.001 0.000 0.340 98 F C 0.954 176.767 175.800 0.022 0.000 1.300 98 F CA -0.312 57.668 58.000 -0.034 0.000 1.227 98 F CB 0.493 39.455 39.000 -0.064 0.000 1.044 98 F HN 0.071 nan 8.300 nan 0.000 0.512 99 A N -0.040 122.830 122.820 0.084 0.000 1.978 99 A HA -0.145 4.175 4.320 0.001 0.000 0.220 99 A C 1.824 179.462 177.584 0.090 0.000 1.170 99 A CA 1.553 53.629 52.037 0.065 0.000 0.636 99 A CB -0.311 18.681 19.000 -0.013 0.000 0.810 99 A HN 0.413 nan 8.150 nan 0.000 0.448 100 L N -0.278 120.996 121.223 0.085 0.000 2.612 100 L HA 0.290 4.630 4.340 0.001 0.000 0.230 100 L C 1.311 178.242 176.870 0.102 0.000 1.140 100 L CA 0.229 55.111 54.840 0.071 0.000 0.896 100 L CB -1.011 41.060 42.059 0.020 0.000 1.065 100 L HN 0.329 nan 8.230 nan 0.000 0.447 101 A N -0.573 122.345 122.820 0.164 0.000 2.511 101 A HA 0.426 4.746 4.320 0.001 0.000 0.242 101 A C 1.597 179.261 177.584 0.133 0.000 1.069 101 A CA 0.636 52.778 52.037 0.174 0.000 0.763 101 A CB -0.396 18.769 19.000 0.276 0.000 1.001 101 A HN 0.681 nan 8.150 nan 0.000 0.498 102 G N 1.690 110.549 108.800 0.099 0.000 2.199 102 G HA2 -0.233 3.727 3.960 0.001 0.000 0.254 102 G HA3 -0.233 3.727 3.960 0.001 0.000 0.254 102 G C 0.238 175.173 174.900 0.059 0.000 0.982 102 G CA 0.797 45.933 45.100 0.060 0.000 0.632 102 G HN 0.883 nan 8.290 nan 0.000 0.529 103 K N 0.536 120.977 120.400 0.069 0.000 2.118 103 K HA 0.768 5.089 4.320 0.001 0.000 0.254 103 K C 0.391 177.035 176.600 0.075 0.000 0.961 103 K CA -0.130 56.197 56.287 0.067 0.000 0.876 103 K CB 1.969 34.512 32.500 0.071 0.000 1.077 103 K HN 0.447 nan 8.250 nan 0.000 0.440 104 A N 1.051 123.920 122.820 0.082 0.000 2.286 104 A HA 0.740 5.060 4.320 0.001 0.000 0.286 104 A C -0.737 176.968 177.584 0.201 0.000 1.097 104 A CA -0.414 51.689 52.037 0.109 0.000 0.821 104 A CB 0.811 19.817 19.000 0.010 0.000 1.076 104 A HN 0.745 nan 8.150 nan 0.000 0.490 105 A N 0.615 123.503 122.820 0.114 0.000 2.515 105 A HA 0.683 5.003 4.320 0.001 0.000 0.298 105 A C -1.262 176.183 177.584 -0.232 0.000 1.059 105 A CA -0.375 51.626 52.037 -0.059 0.000 0.698 105 A CB 1.222 20.179 19.000 -0.072 0.000 1.289 105 A HN 1.033 nan 8.150 nan 0.000 0.404 106 L N 2.773 123.682 121.223 -0.523 0.000 2.342 106 L HA 0.497 4.838 4.340 0.001 0.000 0.276 106 L C -2.722 173.994 176.870 -0.256 0.000 0.997 106 L CA -2.197 52.364 54.840 -0.466 0.000 0.838 106 L CB 2.611 44.198 42.059 -0.787 0.000 1.224 106 L HN 0.406 nan 8.230 nan 0.000 0.416 107 P HA 0.415 nan 4.420 nan 0.000 0.293 107 P C -1.105 176.205 177.300 0.017 0.000 1.300 107 P CA -0.160 62.919 63.100 -0.035 0.000 0.792 107 P CB 1.175 32.884 31.700 0.016 0.000 0.925 108 L N 2.438 123.670 121.223 0.015 0.000 2.354 108 L HA 0.945 5.286 4.340 0.001 0.000 0.264 108 L C -0.094 176.806 176.870 0.051 0.000 1.008 108 L CA -0.822 54.062 54.840 0.073 0.000 0.819 108 L CB 2.290 44.381 42.059 0.052 0.000 1.339 108 L HN 0.359 nan 8.230 nan 0.000 0.420 109 A N 0.469 123.306 122.820 0.028 0.000 2.601 109 A HA 0.839 5.160 4.320 0.001 0.000 0.291 109 A C -0.889 176.513 177.584 -0.304 0.000 1.075 109 A CA -0.356 51.663 52.037 -0.030 0.000 0.671 109 A CB 2.041 21.124 19.000 0.138 0.000 1.277 109 A HN 0.654 nan 8.150 nan 0.000 0.417 110 T N -1.584 112.769 114.554 -0.335 0.000 2.906 110 T HA 0.933 5.283 4.350 0.001 0.000 0.295 110 T C -0.043 174.430 174.700 -0.379 0.000 1.075 110 T CA -0.155 61.600 62.100 -0.575 0.000 1.005 110 T CB 1.797 70.512 68.868 -0.256 0.000 1.136 110 T HN 2.336 nan 8.240 nan 0.000 0.498 111 G N -0.790 107.816 108.800 -0.323 0.000 2.608 111 G HA2 0.568 4.529 3.960 0.001 0.000 0.291 111 G HA3 0.568 4.529 3.960 0.001 0.000 0.291 111 G C 0.569 175.642 174.900 0.289 0.000 1.425 111 G CA -0.148 45.099 45.100 0.245 0.000 0.787 111 G HN 1.023 nan 8.290 nan 0.000 0.484 112 G N -0.490 108.538 108.800 0.380 0.000 2.421 112 G HA2 0.242 4.203 3.960 0.001 0.000 0.216 112 G HA3 0.242 4.203 3.960 0.001 0.000 0.216 112 G C 0.954 175.943 174.900 0.148 0.000 1.171 112 G CA 1.859 47.082 45.100 0.205 0.000 0.775 112 G HN 1.127 nan 8.290 nan 0.000 0.543 113 S N -0.450 115.307 115.700 0.095 0.000 2.600 113 S HA 0.545 5.016 4.470 0.001 0.000 0.300 113 S C -1.711 172.817 174.600 -0.120 0.000 1.087 113 S CA -1.449 56.692 58.200 -0.098 0.000 0.965 113 S CB 2.226 65.267 63.200 -0.264 0.000 1.089 113 S HN -0.029 nan 8.310 nan 0.000 0.496 114 P HA 0.014 nan 4.420 nan 0.000 0.225 114 P C 1.101 178.177 177.300 -0.375 0.000 1.148 114 P CA 0.863 63.839 63.100 -0.208 0.000 0.779 114 P CB -0.164 31.482 31.700 -0.090 0.000 0.780 115 A N 1.269 123.855 122.820 -0.390 0.000 2.032 115 A HA -0.182 4.139 4.320 0.001 0.000 0.221 115 A C 1.633 179.019 177.584 -0.331 0.000 1.165 115 A CA 1.235 53.071 52.037 -0.336 0.000 0.645 115 A CB -1.575 17.242 19.000 -0.304 0.000 0.807 115 A HN 0.472 nan 8.150 nan 0.000 0.453 116 H N -1.709 117.178 119.070 -0.305 0.000 2.524 116 H HA 0.410 4.966 4.556 0.001 0.000 0.297 116 H C 0.983 175.918 175.328 -0.655 0.000 1.115 116 H CA 0.155 56.004 56.048 -0.332 0.000 1.027 116 H CB -0.486 29.201 29.762 -0.126 0.000 1.591 116 H HN 0.150 nan 8.280 nan 0.000 0.543 117 V N 1.052 120.499 119.914 -0.778 0.000 2.392 117 V HA -0.250 3.871 4.120 0.001 0.000 0.249 117 V C 2.329 178.275 176.094 -0.246 0.000 1.059 117 V CA 1.499 63.359 62.300 -0.732 0.000 1.051 117 V CB -0.269 31.269 31.823 -0.475 0.000 0.658 117 V HN 0.497 nan 8.190 nan 0.000 0.455 118 L N -0.131 121.032 121.223 -0.099 0.000 2.599 118 L HA 0.092 4.433 4.340 0.001 0.000 0.230 118 L C 2.442 179.399 176.870 0.144 0.000 1.141 118 L CA 0.591 55.474 54.840 0.071 0.000 0.877 118 L CB -0.597 41.582 42.059 0.200 0.000 1.009 118 L HN 0.339 nan 8.230 nan 0.000 0.447 119 A N 0.315 123.180 122.820 0.076 0.000 2.015 119 A HA -0.114 4.207 4.320 0.001 0.000 0.219 119 A C 2.189 179.847 177.584 0.124 0.000 1.163 119 A CA 1.142 53.233 52.037 0.091 0.000 0.646 119 A CB -0.263 18.768 19.000 0.051 0.000 0.806 119 A HN 0.377 nan 8.150 nan 0.000 0.448 120 L N -0.735 120.562 121.223 0.123 0.000 2.023 120 L HA -0.125 4.216 4.340 0.001 0.000 0.205 120 L C 1.952 178.888 176.870 0.110 0.000 1.073 120 L CA 1.421 56.340 54.840 0.132 0.000 0.745 120 L CB -0.428 41.703 42.059 0.121 0.000 0.900 120 L HN 0.233 nan 8.230 nan 0.000 0.435 121 D N -1.330 119.106 120.400 0.059 0.000 2.194 121 D HA -0.133 4.508 4.640 0.001 0.000 0.204 121 D C 2.029 178.294 176.300 -0.058 0.000 0.964 121 D CA 1.273 55.258 54.000 -0.024 0.000 0.846 121 D CB 0.065 40.790 40.800 -0.124 0.000 0.962 121 D HN 0.338 nan 8.370 nan 0.000 0.490 122 Y N 0.247 120.572 120.300 0.042 0.000 2.397 122 Y HA 0.103 4.654 4.550 0.001 0.000 0.292 122 Y C 2.393 178.323 175.900 0.050 0.000 1.115 122 Y CA 0.835 58.956 58.100 0.034 0.000 1.208 122 Y CB 0.448 38.913 38.460 0.008 0.000 1.046 122 Y HN -0.023 nan 8.280 nan 0.000 0.552 123 G N -0.978 107.954 108.800 0.219 0.000 2.692 123 G HA2 -0.055 3.906 3.960 0.001 0.000 0.209 123 G HA3 -0.055 3.906 3.960 0.001 0.000 0.209 123 G C 1.399 176.502 174.900 0.338 0.000 1.166 123 G CA -0.036 45.179 45.100 0.191 0.000 0.844 123 G HN 0.192 nan 8.290 nan 0.000 0.596 124 L N 0.209 121.634 121.223 0.337 0.000 2.072 124 L HA 0.097 4.438 4.340 0.001 0.000 0.205 124 L C 2.959 179.922 176.870 0.154 0.000 1.079 124 L CA 0.987 55.994 54.840 0.278 0.000 0.752 124 L CB -0.201 41.972 42.059 0.190 0.000 0.906 124 L HN 0.202 nan 8.230 nan 0.000 0.436 125 R N -0.057 120.531 120.500 0.146 0.000 2.120 125 R HA -0.155 4.186 4.340 0.001 0.000 0.234 125 R C -0.585 175.829 176.300 0.191 0.000 1.123 125 R CA 1.390 57.578 56.100 0.148 0.000 0.975 125 R CB -0.824 29.551 30.300 0.125 0.000 0.866 125 R HN 0.317 nan 8.270 nan 0.000 0.446 126 P HA -0.086 nan 4.420 nan 0.000 0.217 126 P C 1.281 178.661 177.300 0.133 0.000 1.151 126 P CA 0.817 64.010 63.100 0.155 0.000 0.828 126 P CB 0.106 31.886 31.700 0.133 0.000 0.788 127 V N -0.204 119.772 119.914 0.103 0.000 2.307 127 V HA -0.221 3.900 4.120 0.001 0.000 0.245 127 V C 2.427 178.518 176.094 -0.006 0.000 1.045 127 V CA 1.652 63.968 62.300 0.027 0.000 1.024 127 V CB -1.237 30.553 31.823 -0.054 0.000 0.651 127 V HN 0.051 nan 8.190 nan 0.000 0.449 128 L N -0.923 120.293 121.223 -0.013 0.000 2.042 128 L HA -0.203 4.138 4.340 0.001 0.000 0.210 128 L C 2.579 179.387 176.870 -0.103 0.000 1.076 128 L CA 1.619 56.417 54.840 -0.069 0.000 0.749 128 L CB -0.973 41.027 42.059 -0.099 0.000 0.893 128 L HN 0.422 nan 8.230 nan 0.000 0.432 129 H N -0.122 118.969 119.070 0.036 0.000 2.521 129 H HA -0.059 4.498 4.556 0.001 0.000 0.286 129 H C 2.495 177.857 175.328 0.057 0.000 1.034 129 H CA 1.420 57.497 56.048 0.049 0.000 1.278 129 H CB 0.192 29.980 29.762 0.044 0.000 1.386 129 H HN 0.422 nan 8.280 nan 0.000 0.567 130 S N -0.204 115.566 115.700 0.116 0.000 2.481 130 S HA -0.061 4.410 4.470 0.001 0.000 0.231 130 S C 1.692 176.317 174.600 0.041 0.000 0.996 130 S CA 0.491 58.735 58.200 0.072 0.000 0.942 130 S CB -0.192 63.015 63.200 0.012 0.000 0.768 130 S HN 0.251 nan 8.310 nan 0.000 0.520 131 M N 1.228 120.847 119.600 0.032 0.000 2.549 131 M HA 0.329 4.810 4.480 0.001 0.000 0.273 131 M C 1.175 177.594 176.300 0.198 0.000 1.213 131 M CA 0.281 55.602 55.300 0.036 0.000 0.976 131 M CB 0.338 32.919 32.600 -0.031 0.000 1.457 131 M HN 0.498 nan 8.290 nan 0.000 0.485 132 G N 1.216 110.163 108.800 0.245 0.000 2.176 132 G HA2 -0.217 3.744 3.960 0.001 0.000 0.252 132 G HA3 -0.217 3.744 3.960 0.001 0.000 0.252 132 G C 0.052 175.000 174.900 0.080 0.000 1.024 132 G CA 0.113 45.312 45.100 0.166 0.000 0.755 132 G HN 0.454 nan 8.290 nan 0.000 0.507 133 V N -1.678 118.226 119.914 -0.017 0.000 2.928 133 V HA 0.183 4.304 4.120 0.001 0.000 0.307 133 V C 1.817 177.911 176.094 0.001 0.000 1.105 133 V CA 1.040 63.303 62.300 -0.061 0.000 1.223 133 V CB 0.649 32.337 31.823 -0.225 0.000 0.930 133 V HN 0.466 nan 8.190 nan 0.000 0.499 134 R N 0.978 121.511 120.500 0.054 0.000 2.066 134 R HA 0.014 4.354 4.340 0.001 0.000 0.224 134 R C 0.396 176.788 176.300 0.152 0.000 1.122 134 R CA 0.841 56.998 56.100 0.095 0.000 0.974 134 R CB 0.204 30.560 30.300 0.094 0.000 0.871 134 R HN 0.933 nan 8.270 nan 0.000 0.435 135 H N -0.242 118.843 119.070 0.025 0.000 3.275 135 H HA 0.249 4.806 4.556 0.001 0.000 0.326 135 H C -1.849 173.493 175.328 0.023 0.000 1.096 135 H CA -0.816 55.256 56.048 0.041 0.000 1.579 135 H CB 1.016 30.793 29.762 0.025 0.000 1.834 135 H HN -0.115 nan 8.280 nan 0.000 0.510 136 V N 6.689 126.764 119.914 0.268 0.000 2.364 136 V HA 0.268 4.388 4.120 0.001 0.000 0.272 136 V C 1.252 177.435 176.094 0.148 0.000 1.036 136 V CA -0.493 61.880 62.300 0.123 0.000 0.880 136 V CB 0.808 32.692 31.823 0.102 0.000 0.991 136 V HN 0.561 nan 8.190 nan 0.000 0.460 137 V N 3.330 123.218 119.914 -0.043 0.000 3.709 137 V HA 0.437 4.558 4.120 0.001 0.000 0.276 137 V C 0.545 176.668 176.094 0.048 0.000 0.967 137 V CA -0.642 61.610 62.300 -0.080 0.000 0.944 137 V CB 0.631 32.203 31.823 -0.418 0.000 1.243 137 V HN 0.894 nan 8.190 nan 0.000 0.413 138 Q N 0.745 120.608 119.800 0.105 0.000 2.421 138 Q HA 0.241 4.582 4.340 0.001 0.000 0.255 138 Q C -0.049 176.015 176.000 0.106 0.000 1.013 138 Q CA -0.095 55.782 55.803 0.124 0.000 0.895 138 Q CB 0.493 29.329 28.738 0.163 0.000 1.271 138 Q HN 0.743 nan 8.270 nan 0.000 0.460 139 S N 1.544 117.309 115.700 0.108 0.000 2.585 139 S HA 0.458 4.929 4.470 0.001 0.000 0.273 139 S C -0.656 174.067 174.600 0.204 0.000 1.339 139 S CA -0.481 57.791 58.200 0.121 0.000 1.028 139 S CB 0.191 63.447 63.200 0.094 0.000 0.906 139 S HN 0.541 nan 8.310 nan 0.000 0.528 140 F N 2.178 122.165 119.950 0.062 0.000 2.556 140 F HA 0.677 5.204 4.527 0.001 0.000 0.314 140 F C -1.506 174.381 175.800 0.144 0.000 1.106 140 F CA -1.423 56.626 58.000 0.082 0.000 0.911 140 F CB 1.141 40.158 39.000 0.028 0.000 1.190 140 F HN 0.511 nan 8.300 nan 0.000 0.448 141 F N 7.880 127.159 119.950 -1.119 0.000 2.507 141 F HA 0.653 5.181 4.527 0.001 0.000 0.328 141 F C -2.173 173.056 175.800 -0.952 0.000 1.136 141 F CA -1.015 56.544 58.000 -0.735 0.000 0.930 141 F CB 1.310 40.115 39.000 -0.325 0.000 1.166 141 F HN 0.477 nan 8.300 nan 0.000 0.436 142 L N 7.561 128.197 121.223 -0.977 0.000 2.296 142 L HA 0.586 4.927 4.340 0.001 0.000 0.286 142 L C -1.054 175.469 176.870 -0.577 0.000 1.023 142 L CA -0.645 53.907 54.840 -0.479 0.000 0.812 142 L CB 1.487 43.505 42.059 -0.069 0.000 1.223 142 L HN 0.449 nan 8.230 nan 0.000 0.421 143 V N 5.164 124.952 119.914 -0.211 0.000 2.572 143 V HA 0.063 4.184 4.120 0.001 0.000 0.291 143 V C 0.716 176.759 176.094 -0.085 0.000 1.039 143 V CA -0.349 61.913 62.300 -0.063 0.000 1.055 143 V CB 0.643 32.524 31.823 0.097 0.000 0.969 143 V HN 0.744 nan 8.190 nan 0.000 0.482 144 Q N 3.596 123.352 119.800 -0.073 0.000 3.025 144 Q HA 0.294 4.634 4.340 0.001 0.000 0.251 144 Q C 0.673 176.665 176.000 -0.014 0.000 1.348 144 Q CA 0.620 56.396 55.803 -0.044 0.000 0.906 144 Q CB -0.319 28.404 28.738 -0.025 0.000 1.764 144 Q HN 0.959 nan 8.270 nan 0.000 0.535 145 S N 0.910 116.601 115.700 -0.015 0.000 2.730 145 S HA 0.456 4.926 4.470 0.001 0.000 0.150 145 S C -0.237 174.361 174.600 -0.005 0.000 1.139 145 S CA -0.095 58.103 58.200 -0.003 0.000 1.155 145 S CB 0.582 nan 63.200 nan 0.000 1.682 145 S HN 0.357 nan 8.310 nan 0.000 0.452 146 Q N -0.873 118.919 119.800 -0.014 0.000 2.676 146 Q HA 0.769 5.110 4.340 0.001 0.000 0.223 146 Q C -0.707 175.274 176.000 -0.031 0.000 0.807 146 Q CA -0.104 55.688 55.803 -0.020 0.000 1.097 146 Q CB -0.986 nan 28.738 nan 0.000 1.602 146 Q HN 2.279 nan 8.270 nan 0.000 0.514 154 L N 1.241 122.550 121.223 0.143 0.000 2.244 154 L HA -0.428 3.913 4.340 0.001 0.000 0.239 154 L C 1.725 178.542 176.870 -0.088 0.000 1.131 154 L CA 2.629 57.467 54.840 -0.005 0.000 0.854 154 L CB -1.075 40.995 42.059 0.018 0.000 0.951 154 L HN 0.939 nan 8.230 nan 0.000 0.449 155 A N -2.326 120.479 122.820 -0.025 0.000 4.414 155 A HA -0.246 4.075 4.320 0.001 0.000 0.259 155 A C 0.825 178.389 177.584 -0.032 0.000 0.774 155 A CA 1.738 53.761 52.037 -0.023 0.000 1.184 155 A CB -2.374 16.612 19.000 -0.024 0.000 1.070 155 A HN 0.725 nan 8.150 nan 0.000 0.747 156 V N -2.087 117.794 119.914 -0.055 0.000 3.369 156 V HA 0.669 4.790 4.120 0.001 0.000 0.309 156 V C 0.662 176.748 176.094 -0.014 0.000 1.069 156 V CA -0.216 62.062 62.300 -0.037 0.000 1.042 156 V CB 0.766 32.558 31.823 -0.053 0.000 1.192 156 V HN 0.643 nan 8.190 nan 0.000 0.447 157 E N 0.397 120.599 120.200 0.003 0.000 2.452 157 E HA -0.076 4.274 4.350 0.001 0.000 0.261 157 E C 0.277 176.887 176.600 0.016 0.000 0.987 157 E CA 0.130 56.539 56.400 0.015 0.000 0.926 157 E CB 0.590 30.305 29.700 0.026 0.000 0.934 157 E HN 0.761 nan 8.360 nan 0.000 0.452 158 D N 4.110 124.520 120.400 0.017 0.000 2.178 158 D HA -0.170 4.470 4.640 0.001 0.000 0.201 158 D C 0.844 177.158 176.300 0.024 0.000 0.980 158 D CA 1.125 55.135 54.000 0.017 0.000 0.842 158 D CB 0.136 40.946 40.800 0.018 0.000 0.948 158 D HN 0.549 nan 8.370 nan 0.000 0.472 159 D N 0.514 120.934 120.400 0.034 0.000 2.149 159 D HA -0.073 4.567 4.640 0.001 0.000 0.201 159 D C 2.264 178.604 176.300 0.068 0.000 0.972 159 D CA 0.469 54.496 54.000 0.046 0.000 0.835 159 D CB 0.196 41.024 40.800 0.047 0.000 0.966 159 D HN 0.101 nan 8.370 nan 0.000 0.476 160 V N 1.813 121.775 119.914 0.080 0.000 2.453 160 V HA -0.165 3.955 4.120 0.001 0.000 0.247 160 V C 2.610 178.734 176.094 0.051 0.000 1.048 160 V CA 1.598 63.982 62.300 0.139 0.000 1.049 160 V CB -0.524 31.386 31.823 0.144 0.000 0.672 160 V HN 0.159 nan 8.190 nan 0.000 0.457 161 A N -0.539 122.273 122.820 -0.013 0.000 1.898 161 A HA -0.177 4.144 4.320 0.001 0.000 0.216 161 A C 2.490 180.028 177.584 -0.077 0.000 1.181 161 A CA 2.082 54.070 52.037 -0.083 0.000 0.620 161 A CB -0.625 18.349 19.000 -0.044 0.000 0.819 161 A HN 0.488 nan 8.150 nan 0.000 0.442 162 S N -0.140 115.548 115.700 -0.020 0.000 2.353 162 S HA -0.233 4.237 4.470 0.001 0.000 0.222 162 S C 2.161 176.747 174.600 -0.024 0.000 1.035 162 S CA 1.679 59.876 58.200 -0.005 0.000 1.025 162 S CB -0.417 62.796 63.200 0.021 0.000 0.902 162 S HN 0.697 nan 8.310 nan 0.000 0.440 163 Q N 0.160 119.964 119.800 0.007 0.000 2.096 163 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 163 Q C 2.323 178.255 176.000 -0.114 0.000 0.982 163 Q CA 1.276 57.105 55.803 0.043 0.000 0.850 163 Q CB -0.430 28.436 28.738 0.214 0.000 0.901 163 Q HN 0.391 nan 8.270 nan 0.000 0.422 164 L N 1.561 122.501 121.223 -0.472 0.000 1.994 164 L HA -0.184 4.157 4.340 0.001 0.000 0.208 164 L C 1.641 178.242 176.870 -0.448 0.000 1.071 164 L CA 1.864 56.119 54.840 -0.975 0.000 0.745 164 L CB -0.723 40.600 42.059 -1.227 0.000 0.892 164 L HN 0.122 nan 8.230 nan 0.000 0.431 165 N N 0.260 118.785 118.700 -0.291 0.000 2.223 165 N HA -0.159 4.582 4.740 0.001 0.000 0.185 165 N C 1.549 176.994 175.510 -0.108 0.000 1.016 165 N CA 1.263 54.167 53.050 -0.244 0.000 0.863 165 N CB -0.602 37.834 38.487 -0.086 0.000 0.983 165 N HN 0.483 nan 8.380 nan 0.000 0.429 166 N N 1.219 119.889 118.700 -0.051 0.000 2.142 166 N HA -0.039 4.702 4.740 0.001 0.000 0.186 166 N C 1.699 177.244 175.510 0.059 0.000 1.023 166 N CA 1.017 54.079 53.050 0.020 0.000 0.852 166 N CB -0.399 38.107 38.487 0.032 0.000 0.998 166 N HN 0.212 nan 8.380 nan 0.000 0.424 167 A N 1.293 124.127 122.820 0.023 0.000 1.877 167 A HA -0.073 4.247 4.320 0.001 0.000 0.216 167 A C 2.303 179.930 177.584 0.072 0.000 1.186 167 A CA 1.012 53.091 52.037 0.070 0.000 0.620 167 A CB -0.688 18.337 19.000 0.043 0.000 0.822 167 A HN 0.221 nan 8.150 nan 0.000 0.443 168 I N -0.228 120.335 120.570 -0.012 0.000 2.252 168 I HA -0.207 3.964 4.170 0.001 0.000 0.245 168 I C 1.827 178.026 176.117 0.135 0.000 1.102 168 I CA 1.302 62.630 61.300 0.047 0.000 1.385 168 I CB -0.472 37.434 38.000 -0.156 0.000 1.064 168 I HN 0.235 nan 8.210 nan 0.000 0.414 169 D N -0.056 120.410 120.400 0.108 0.000 2.097 169 D HA -0.235 4.406 4.640 0.001 0.000 0.195 169 D C 2.075 178.454 176.300 0.133 0.000 0.989 169 D CA 1.464 55.540 54.000 0.127 0.000 0.827 169 D CB -0.407 40.461 40.800 0.114 0.000 0.966 169 D HN 0.352 nan 8.370 nan 0.000 0.456 170 H N 0.212 119.300 119.070 0.031 0.000 2.353 170 H HA -0.139 4.417 4.556 0.001 0.000 0.300 170 H C 1.895 177.215 175.328 -0.014 0.000 1.090 170 H CA 1.068 57.124 56.048 0.014 0.000 1.327 170 H CB -0.758 29.025 29.762 0.035 0.000 1.383 170 H HN 0.082 nan 8.280 nan 0.000 0.508 171 F N 1.723 121.597 119.950 -0.126 0.000 2.095 171 F HA -0.170 4.358 4.527 0.001 0.000 0.298 171 F C 2.835 178.526 175.800 -0.181 0.000 1.104 171 F CA 2.182 60.043 58.000 -0.232 0.000 1.232 171 F CB -0.553 38.347 39.000 -0.167 0.000 0.987 171 F HN 0.150 nan 8.300 nan 0.000 0.475 172 R N 0.443 120.720 120.500 -0.372 0.000 2.081 172 R HA -0.137 4.203 4.340 0.001 0.000 0.235 172 R C 2.292 178.379 176.300 -0.355 0.000 1.131 172 R CA 1.806 57.629 56.100 -0.461 0.000 0.960 172 R CB -0.552 29.633 30.300 -0.192 0.000 0.856 172 R HN 0.460 nan 8.270 nan 0.000 0.436 173 L N 0.956 122.085 121.223 -0.157 0.000 2.191 173 L HA -0.109 4.231 4.340 0.001 0.000 0.212 173 L C 2.384 179.198 176.870 -0.095 0.000 1.103 173 L CA 1.445 56.242 54.840 -0.072 0.000 0.769 173 L CB -0.345 41.743 42.059 0.049 0.000 0.908 173 L HN 0.369 nan 8.230 nan 0.000 0.438 174 S N -0.636 114.953 115.700 -0.186 0.000 2.603 174 S HA 0.076 4.547 4.470 0.001 0.000 0.220 174 S C 0.784 175.237 174.600 -0.245 0.000 0.967 174 S CA -0.294 57.795 58.200 -0.186 0.000 0.920 174 S CB -0.513 62.440 63.200 -0.413 0.000 0.773 174 S HN 0.225 nan 8.310 nan 0.000 0.529 175 L N 2.420 123.384 121.223 -0.433 0.000 2.453 175 L HA 0.314 4.654 4.340 0.001 0.000 0.272 175 L C 0.546 177.273 176.870 -0.238 0.000 1.182 175 L CA -0.228 54.304 54.840 -0.513 0.000 0.858 175 L CB 0.857 42.276 42.059 -1.066 0.000 1.120 175 L HN 0.194 nan 8.230 nan 0.000 0.474 176 S N 0.419 116.095 115.700 -0.040 0.000 2.472 176 S HA 0.372 4.842 4.470 0.001 0.000 0.303 176 S C 0.738 175.504 174.600 0.276 0.000 1.099 176 S CA -0.322 57.946 58.200 0.114 0.000 1.077 176 S CB 1.652 64.890 63.200 0.062 0.000 1.031 176 S HN 0.700 nan 8.310 nan 0.000 0.487 177 S N 3.261 119.112 115.700 0.252 0.000 2.441 177 S HA 0.163 4.634 4.470 0.001 0.000 0.224 177 S C 0.121 174.736 174.600 0.024 0.000 1.043 177 S CA -0.207 58.059 58.200 0.110 0.000 0.948 177 S CB -0.654 62.558 63.200 0.020 0.000 0.810 177 S HN 0.818 nan 8.310 nan 0.000 0.504 178 E N 3.317 123.535 120.200 0.029 0.000 2.465 178 E HA 0.129 4.479 4.350 0.001 0.000 0.260 178 E C -1.977 174.615 176.600 -0.014 0.000 0.980 178 E CA -1.210 55.192 56.400 0.002 0.000 0.927 178 E CB 0.121 29.826 29.700 0.007 0.000 0.934 178 E HN 0.226 nan 8.360 nan 0.000 0.459 179 P HA -0.215 nan 4.420 nan 0.000 0.220 179 P C 1.203 178.456 177.300 -0.077 0.000 1.148 179 P CA 1.269 64.336 63.100 -0.054 0.000 0.803 179 P CB 0.139 31.811 31.700 -0.045 0.000 0.782 180 S N -0.952 114.719 115.700 -0.048 0.000 2.419 180 S HA -0.167 4.303 4.470 0.001 0.000 0.235 180 S C 1.801 176.370 174.600 -0.052 0.000 1.019 180 S CA 1.895 60.070 58.200 -0.042 0.000 0.982 180 S CB -2.007 61.182 63.200 -0.018 0.000 0.789 180 S HN 0.327 nan 8.310 nan 0.000 0.490 181 T N -1.975 112.551 114.554 -0.047 0.000 3.129 181 T HA 0.319 4.670 4.350 0.001 0.000 0.251 181 T C 1.558 176.217 174.700 -0.069 0.000 1.117 181 T CA -0.125 61.956 62.100 -0.033 0.000 1.034 181 T CB -0.189 68.681 68.868 0.003 0.000 0.968 181 T HN 0.179 nan 8.240 nan 0.000 0.526 182 R N 1.027 121.423 120.500 -0.173 0.000 2.159 182 R HA -0.027 4.314 4.340 0.001 0.000 0.237 182 R C 1.440 177.581 176.300 -0.266 0.000 1.131 182 R CA 1.259 57.198 56.100 -0.267 0.000 0.982 182 R CB -0.484 29.541 30.300 -0.458 0.000 0.868 182 R HN 0.573 nan 8.270 nan 0.000 0.453 183 H N -1.361 117.712 119.070 0.006 0.000 2.755 183 H HA 0.239 4.796 4.556 0.002 0.000 0.273 183 H C -0.126 175.215 175.328 0.021 0.000 1.055 183 H CA -0.342 55.703 56.048 -0.006 0.000 1.191 183 H CB 0.113 29.832 29.762 -0.072 0.000 1.536 183 H HN 0.037 nan 8.280 nan 0.000 0.529 184 L N 0.673 121.954 121.223 0.097 0.000 2.462 184 L HA 0.236 4.576 4.340 0.001 0.000 0.272 184 L C 1.353 178.276 176.870 0.089 0.000 1.166 184 L CA 0.975 55.861 54.840 0.077 0.000 0.880 184 L CB 0.729 42.816 42.059 0.046 0.000 1.142 184 L HN 0.498 nan 8.230 nan 0.000 0.473 185 G N 1.297 110.147 108.800 0.083 0.000 2.428 185 G HA2 -0.210 3.751 3.960 0.001 0.000 0.199 185 G HA3 -0.210 3.751 3.960 0.001 0.000 0.199 185 G C 0.221 175.145 174.900 0.041 0.000 1.005 185 G CA -0.540 44.607 45.100 0.079 0.000 0.671 185 G HN 0.634 nan 8.290 nan 0.000 0.485 186 H N 3.648 122.670 119.070 -0.080 0.000 2.722 186 H HA 0.344 4.901 4.556 0.001 0.000 0.328 186 H C -0.833 174.339 175.328 -0.260 0.000 1.067 186 H CA -0.708 55.176 56.048 -0.274 0.000 1.447 186 H CB 1.915 31.524 29.762 -0.255 0.000 1.469 186 H HN 0.144 nan 8.280 nan 0.000 0.544 187 P HA -0.106 nan 4.420 nan 0.000 0.219 187 P C -0.013 177.285 177.300 -0.004 0.000 1.146 187 P CA 1.041 64.063 63.100 -0.129 0.000 0.808 187 P CB 0.616 32.198 31.700 -0.198 0.000 0.779 188 R N -1.232 119.364 120.500 0.160 0.000 2.718 188 R HA 0.257 4.597 4.340 0.001 0.000 0.266 188 R C -2.300 173.892 176.300 -0.181 0.000 1.776 188 R CA -1.750 54.366 56.100 0.027 0.000 1.567 188 R CB 0.700 31.014 30.300 0.024 0.000 1.336 188 R HN 0.029 nan 8.270 nan 0.000 0.619 189 P HA -0.221 nan 4.420 nan 0.000 0.217 189 P C 1.394 178.417 177.300 -0.462 0.000 1.148 189 P CA 1.643 64.539 63.100 -0.340 0.000 0.834 189 P CB 0.424 32.079 31.700 -0.075 0.000 0.783 190 S N -1.443 114.089 115.700 -0.281 0.000 2.406 190 S HA -0.042 4.428 4.470 0.001 0.000 0.224 190 S C 1.930 176.386 174.600 -0.240 0.000 1.030 190 S CA 1.003 59.060 58.200 -0.238 0.000 0.958 190 S CB -1.811 61.315 63.200 -0.122 0.000 0.811 190 S HN 0.106 nan 8.310 nan 0.000 0.489 191 L N 0.907 122.005 121.223 -0.208 0.000 2.798 191 L HA 0.558 4.898 4.340 0.001 0.000 0.254 191 L C 1.282 178.080 176.870 -0.121 0.000 1.176 191 L CA 1.441 56.213 54.840 -0.113 0.000 0.991 191 L CB -2.357 nan 42.059 nan 0.000 1.225 191 L HN 0.863 nan 8.230 nan 0.000 0.420 192 D N -3.629 116.602 120.400 -0.282 0.000 1.893 192 D HA 0.446 5.086 4.640 0.001 0.000 0.112 192 D C 1.253 177.309 176.300 -0.406 0.000 1.394 192 D CA 1.216 55.093 54.000 -0.204 0.000 0.483 192 D CB -1.110 nan 40.800 nan 0.000 3.292 192 D HN 2.082 nan 8.370 nan 0.000 0.194 193 A N -1.801 120.595 122.820 -0.707 0.000 3.294 193 A HA 0.499 4.820 4.320 0.001 0.000 0.242 193 A C 1.652 179.308 177.584 0.121 0.000 1.282 193 A CA 2.440 54.164 52.037 -0.522 0.000 1.197 193 A CB -2.357 nan 19.000 nan 0.000 1.145 193 A HN 2.840 nan 8.150 nan 0.000 0.898 194 T N -4.435 110.262 114.554 0.239 0.000 5.422 194 T HA 0.721 5.072 4.350 0.001 0.000 0.246 194 T C 0.254 175.079 174.700 0.209 0.000 1.048 194 T CA 1.603 63.856 62.100 0.255 0.000 0.387 194 T CB -1.671 nan 68.868 nan 0.000 0.448 194 T HN 2.853 nan 8.240 nan 0.000 0.185 195 R N 0.000 120.670 120.500 0.283 0.000 2.786 195 R HA 0.000 4.341 4.340 0.001 0.000 0.208 195 R CA 0.000 56.203 56.100 0.172 0.000 0.921 195 R CB 0.000 nan 30.300 nan 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535