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 3kir_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIG 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.617 32.600 0.028 0.000 1.302 2 K N 1.266 121.684 120.400 0.030 0.000 2.451 2 K HA 0.229 4.549 4.320 -0.000 0.000 0.280 2 K C -0.388 176.239 176.600 0.044 0.000 1.020 2 K CA 0.193 56.499 56.287 0.032 0.000 1.008 2 K CB 0.078 32.598 32.500 0.032 0.000 0.917 2 K HN 0.694 nan 8.250 nan 0.000 0.478 3 E N 0.425 120.652 120.200 0.045 0.000 2.622 3 E HA 0.060 4.410 4.350 -0.000 0.000 0.257 3 E C -1.366 175.264 176.600 0.050 0.000 1.058 3 E CA -0.540 55.898 56.400 0.063 0.000 0.976 3 E CB -0.308 29.437 29.700 0.074 0.000 1.096 3 E HN 0.261 nan 8.360 nan 0.000 0.414 4 V N 1.186 121.119 119.914 0.032 0.000 2.275 4 V HA 0.667 4.787 4.120 -0.000 0.000 0.272 4 V C 0.802 176.891 176.094 -0.008 0.000 1.028 4 V CA -0.036 62.267 62.300 0.005 0.000 0.810 4 V CB 0.604 32.424 31.823 -0.004 0.000 1.043 4 V HN 0.597 nan 8.190 nan 0.000 0.453 5 A N 4.768 127.566 122.820 -0.037 0.000 2.296 5 A HA 0.767 5.087 4.320 -0.000 0.000 0.276 5 A C -0.062 177.476 177.584 -0.076 0.000 1.356 5 A CA -0.343 51.650 52.037 -0.073 0.000 0.825 5 A CB 0.619 19.503 19.000 -0.194 0.000 1.308 5 A HN 0.620 nan 8.150 nan 0.000 0.515 6 V N -0.257 119.607 119.914 -0.082 0.000 2.443 6 V HA 0.282 4.402 4.120 -0.000 0.000 0.293 6 V C -0.565 175.529 176.094 0.000 0.000 1.021 6 V CA -0.425 61.856 62.300 -0.031 0.000 0.848 6 V CB 0.886 32.697 31.823 -0.019 0.000 0.998 6 V HN 0.751 nan 8.190 nan 0.000 0.424 7 Y N 3.426 123.654 120.300 -0.120 0.000 2.223 7 Y HA 0.423 4.973 4.550 -0.000 0.000 0.352 7 Y C 0.540 176.391 175.900 -0.083 0.000 1.293 7 Y CA 0.064 58.098 58.100 -0.109 0.000 1.601 7 Y CB 0.748 39.157 38.460 -0.084 0.000 1.407 7 Y HN 0.662 nan 8.280 nan 0.000 0.639 8 Q N 2.300 121.910 119.800 -0.316 0.000 3.345 8 Q HA 0.289 4.629 4.340 -0.000 0.000 0.204 8 Q C -1.030 174.797 176.000 -0.288 0.000 0.847 8 Q CA -0.134 55.530 55.803 -0.232 0.000 0.780 8 Q CB -0.589 28.046 28.738 -0.173 0.000 1.426 8 Q HN 0.664 nan 8.270 nan 0.000 0.460 9 I N 5.376 125.837 120.570 -0.181 0.000 2.726 9 I HA -0.321 3.849 4.170 -0.000 0.000 0.126 9 I C -1.324 174.703 176.117 -0.150 0.000 0.882 9 I CA 0.007 61.235 61.300 -0.121 0.000 2.786 9 I CB -0.184 37.782 38.000 -0.058 0.000 0.548 9 I HN 0.531 nan 8.210 nan 0.000 0.352 10 P HA -0.190 nan 4.420 nan 0.000 0.215 10 P C 1.365 178.625 177.300 -0.067 0.000 1.163 10 P CA 1.365 64.361 63.100 -0.173 0.000 0.894 10 P CB 0.328 31.916 31.700 -0.186 0.000 0.791 11 V N -2.255 117.637 119.914 -0.038 0.000 4.628 11 V HA 0.118 4.238 4.120 -0.000 0.000 0.179 11 V C 2.056 178.149 176.094 -0.002 0.000 1.095 11 V CA 0.120 62.417 62.300 -0.006 0.000 1.467 11 V CB -1.027 30.801 31.823 0.008 0.000 2.058 11 V HN -0.149 nan 8.190 nan 0.000 0.397 12 L N 0.501 121.728 121.223 0.006 0.000 2.388 12 L HA 0.187 4.527 4.340 -0.000 0.000 0.209 12 L C 1.163 178.040 176.870 0.011 0.000 1.061 12 L CA 0.396 55.240 54.840 0.006 0.000 0.834 12 L CB -0.030 42.035 42.059 0.010 0.000 1.029 12 L HN 0.552 nan 8.230 nan 0.000 0.473 13 S N 1.184 116.900 115.700 0.026 0.000 2.810 13 S HA -0.021 4.449 4.470 -0.000 0.000 0.329 13 S C -2.244 172.390 174.600 0.057 0.000 1.231 13 S CA -1.056 57.175 58.200 0.051 0.000 1.042 13 S CB -0.764 62.489 63.200 0.089 0.000 0.756 13 S HN -0.027 nan 8.310 nan 0.000 0.504 14 P HA 0.001 nan 4.420 nan 0.000 0.272 14 P C -0.224 177.135 177.300 0.098 0.000 1.225 14 P CA -0.008 63.121 63.100 0.049 0.000 0.800 14 P CB 0.203 31.924 31.700 0.034 0.000 0.894 15 S N 0.848 116.589 115.700 0.068 0.000 3.024 15 S HA 0.253 4.723 4.470 -0.000 0.000 0.316 15 S C 1.160 175.856 174.600 0.161 0.000 1.197 15 S CA -0.158 58.103 58.200 0.103 0.000 1.097 15 S CB -0.897 62.320 63.200 0.028 0.000 1.471 15 S HN 0.627 nan 8.310 nan 0.000 0.543 16 G N 2.046 111.055 108.800 0.348 0.000 2.379 16 G HA2 0.211 4.171 3.960 -0.000 0.000 0.287 16 G HA3 0.211 4.171 3.960 -0.000 0.000 0.287 16 G C 0.037 174.927 174.900 -0.017 0.000 1.422 16 G CA -0.568 44.547 45.100 0.025 0.000 1.081 16 G HN 0.617 nan 8.290 nan 0.000 0.569 17 R N -0.604 119.774 120.500 -0.202 0.000 3.101 17 R HA 0.164 4.504 4.340 -0.000 0.000 0.242 17 R C -0.161 176.034 176.300 -0.175 0.000 1.831 17 R CA -0.541 55.487 56.100 -0.119 0.000 1.321 17 R CB 1.179 31.434 30.300 -0.075 0.000 1.512 17 R HN 0.602 nan 8.270 nan 0.000 0.568 18 R N 2.147 122.533 120.500 -0.189 0.000 2.641 18 R HA 0.106 4.446 4.340 -0.000 0.000 0.269 18 R C -0.636 175.581 176.300 -0.139 0.000 1.074 18 R CA 0.313 56.306 56.100 -0.178 0.000 1.133 18 R CB 0.777 30.981 30.300 -0.160 0.000 1.029 18 R HN 0.516 nan 8.270 nan 0.000 0.488 19 E N 4.113 124.267 120.200 -0.075 0.000 2.347 19 E HA 0.362 4.712 4.350 -0.000 0.000 0.285 19 E C -1.387 175.263 176.600 0.084 0.000 0.925 19 E CA -0.827 55.568 56.400 -0.008 0.000 0.779 19 E CB 1.545 31.242 29.700 -0.006 0.000 1.233 19 E HN 0.357 nan 8.360 nan 0.000 0.414 20 L N 1.381 122.716 121.223 0.187 0.000 2.376 20 L HA 0.709 5.049 4.340 -0.000 0.000 0.258 20 L C 0.721 177.704 176.870 0.187 0.000 1.013 20 L CA -0.893 54.087 54.840 0.233 0.000 0.822 20 L CB 1.912 44.219 42.059 0.414 0.000 1.388 20 L HN 0.979 nan 8.230 nan 0.000 0.413 21 A N 1.271 124.162 122.820 0.119 0.000 4.056 21 A HA -0.249 4.071 4.320 -0.000 0.000 1.023 21 A C 1.444 179.080 177.584 0.086 0.000 1.871 21 A CA 1.487 53.570 52.037 0.077 0.000 3.439 21 A CB -1.040 17.982 19.000 0.037 0.000 1.720 21 A HN 1.118 nan 8.150 nan 0.000 1.044 22 A N -1.170 121.685 122.820 0.060 0.000 2.264 22 A HA 0.096 4.416 4.320 -0.000 0.000 0.207 22 A C 1.062 178.703 177.584 0.095 0.000 1.196 22 A CA 1.379 53.456 52.037 0.066 0.000 0.778 22 A CB -0.786 18.239 19.000 0.043 0.000 0.779 22 A HN 0.631 nan 8.150 nan 0.000 0.483 23 D N -0.369 120.103 120.400 0.119 0.000 2.392 23 D HA 0.003 4.643 4.640 -0.000 0.000 0.228 23 D C 0.698 177.161 176.300 0.271 0.000 1.003 23 D CA 0.379 54.496 54.000 0.195 0.000 0.917 23 D CB 0.227 41.150 40.800 0.205 0.000 0.890 23 D HN 0.275 nan 8.370 nan 0.000 0.532 24 L N 0.403 121.742 121.223 0.192 0.000 2.422 24 L HA 0.254 4.594 4.340 -0.000 0.000 0.263 24 L C -1.830 175.112 176.870 0.120 0.000 1.110 24 L CA -1.902 53.036 54.840 0.164 0.000 1.065 24 L CB 0.607 42.748 42.059 0.135 0.000 1.701 24 L HN -0.312 nan 8.230 nan 0.000 0.548 25 P HA -0.096 nan 4.420 nan 0.000 0.272 25 P C 0.810 178.151 177.300 0.068 0.000 1.424 25 P CA 0.502 63.648 63.100 0.076 0.000 0.786 25 P CB -0.385 31.352 31.700 0.061 0.000 1.661 26 A N 0.767 123.631 122.820 0.074 0.000 1.944 26 A HA -0.229 4.091 4.320 -0.000 0.000 0.222 26 A C 0.974 178.589 177.584 0.053 0.000 1.237 26 A CA 1.886 53.960 52.037 0.062 0.000 0.668 26 A CB -0.770 18.269 19.000 0.065 0.000 0.830 26 A HN 0.454 nan 8.150 nan 0.000 0.471 27 E N -1.344 118.890 120.200 0.057 0.000 4.713 27 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 27 E C -0.588 176.047 176.600 0.059 0.000 1.145 27 E CA 0.083 56.514 56.400 0.052 0.000 0.894 27 E CB -0.784 28.942 29.700 0.044 0.000 0.909 27 E HN 0.691 nan 8.360 nan 0.000 0.520 28 I N 1.377 121.985 120.570 0.064 0.000 2.779 28 I HA 0.428 4.598 4.170 -0.000 0.000 0.285 28 I C -0.230 175.933 176.117 0.076 0.000 1.134 28 I CA 0.034 61.378 61.300 0.072 0.000 1.398 28 I CB 0.849 38.894 38.000 0.075 0.000 1.404 28 I HN 0.543 nan 8.210 nan 0.000 0.587 29 N N 6.131 124.885 118.700 0.090 0.000 2.776 29 N HA 0.366 5.106 4.740 -0.000 0.000 0.245 29 N C -2.154 173.439 175.510 0.137 0.000 1.121 29 N CA -1.968 51.148 53.050 0.109 0.000 0.852 29 N CB 1.143 39.697 38.487 0.112 0.000 1.142 29 N HN 0.302 nan 8.380 nan 0.000 0.514 30 P HA -0.235 nan 4.420 nan 0.000 0.219 30 P C 1.072 178.499 177.300 0.211 0.000 1.161 30 P CA 1.561 64.751 63.100 0.150 0.000 0.909 30 P CB 0.107 31.880 31.700 0.121 0.000 0.793 31 H N -0.800 118.360 119.070 0.151 0.000 2.319 31 H HA -0.155 4.401 4.556 -0.000 0.000 0.297 31 H C 1.907 177.421 175.328 0.310 0.000 1.097 31 H CA 1.774 57.961 56.048 0.231 0.000 1.285 31 H CB -1.038 28.819 29.762 0.159 0.000 1.368 31 H HN -0.004 nan 8.280 nan 0.000 0.495 32 L N -0.830 120.484 121.223 0.151 0.000 2.083 32 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 32 L C 1.989 178.891 176.870 0.052 0.000 1.083 32 L CA 1.026 55.907 54.840 0.069 0.000 0.752 32 L CB -0.290 41.830 42.059 0.102 0.000 0.899 32 L HN 0.284 nan 8.230 nan 0.000 0.433 33 L N -0.795 120.492 121.223 0.107 0.000 2.046 33 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 33 L C 2.135 179.082 176.870 0.128 0.000 1.077 33 L CA 2.021 56.930 54.840 0.115 0.000 0.747 33 L CB -1.100 41.039 42.059 0.133 0.000 0.896 33 L HN 0.585 nan 8.230 nan 0.000 0.432 34 W N 0.793 122.078 121.300 -0.025 0.000 2.355 34 W HA -0.193 4.467 4.660 -0.000 0.000 0.309 34 W C 2.382 178.880 176.519 -0.034 0.000 1.206 34 W CA 1.801 59.129 57.345 -0.028 0.000 1.284 34 W CB -0.246 29.174 29.460 -0.067 0.000 1.145 34 W HN 0.186 nan 8.180 nan 0.000 0.502 35 E N -0.179 119.814 120.200 -0.346 0.000 2.209 35 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 35 E C 2.057 178.500 176.600 -0.262 0.000 0.993 35 E CA 1.686 57.764 56.400 -0.536 0.000 0.819 35 E CB -0.278 29.267 29.700 -0.259 0.000 0.745 35 E HN 0.251 nan 8.360 nan 0.000 0.477 36 V N 0.444 120.294 119.914 -0.106 0.000 2.407 36 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 36 V C 2.322 178.475 176.094 0.099 0.000 1.041 36 V CA 1.014 63.356 62.300 0.071 0.000 1.040 36 V CB -0.169 31.710 31.823 0.094 0.000 0.671 36 V HN 0.104 nan 8.190 nan 0.000 0.455 37 V N 0.206 120.107 119.914 -0.022 0.000 2.295 37 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 37 V C 2.545 178.532 176.094 -0.179 0.000 1.049 37 V CA 2.389 64.670 62.300 -0.033 0.000 1.024 37 V CB -0.860 31.002 31.823 0.064 0.000 0.648 37 V HN 0.469 nan 8.190 nan 0.000 0.447 38 R N -1.051 119.240 120.500 -0.349 0.000 2.094 38 R HA -0.281 4.059 4.340 -0.000 0.000 0.239 38 R C 2.206 178.425 176.300 -0.136 0.000 1.137 38 R CA 2.646 58.540 56.100 -0.344 0.000 0.943 38 R CB -0.511 29.367 30.300 -0.703 0.000 0.850 38 R HN 0.658 nan 8.270 nan 0.000 0.433 39 W N 1.830 122.982 121.300 -0.247 0.000 2.335 39 W HA -0.232 4.428 4.660 -0.000 0.000 0.311 39 W C 1.992 178.322 176.519 -0.316 0.000 1.213 39 W CA 1.859 59.002 57.345 -0.335 0.000 1.274 39 W CB -0.407 28.820 29.460 -0.390 0.000 1.148 39 W HN 0.206 nan 8.180 nan 0.000 0.498 40 Q N 0.031 119.495 119.800 -0.560 0.000 2.050 40 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 40 Q C 2.370 178.007 176.000 -0.605 0.000 0.980 40 Q CA 2.054 57.397 55.803 -0.766 0.000 0.840 40 Q CB -0.790 27.698 28.738 -0.417 0.000 0.898 40 Q HN 0.400 nan 8.270 nan 0.000 0.424 41 L N 0.047 120.985 121.223 -0.474 0.000 2.141 41 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 41 L C 2.414 179.097 176.870 -0.312 0.000 1.094 41 L CA 0.734 55.324 54.840 -0.418 0.000 0.763 41 L CB -0.466 41.374 42.059 -0.364 0.000 0.908 41 L HN 0.214 nan 8.230 nan 0.000 0.437 42 A N 1.299 123.959 122.820 -0.265 0.000 1.855 42 A HA -0.174 4.146 4.320 -0.000 0.000 0.213 42 A C 2.271 179.755 177.584 -0.166 0.000 1.195 42 A CA 1.412 53.367 52.037 -0.136 0.000 0.610 42 A CB -0.326 18.724 19.000 0.083 0.000 0.837 42 A HN 0.459 nan 8.150 nan 0.000 0.444 43 K N 0.572 120.762 120.400 -0.349 0.000 2.280 43 K HA -0.195 4.125 4.320 -0.000 0.000 0.202 43 K C 1.840 178.281 176.600 -0.266 0.000 1.047 43 K CA 1.529 57.614 56.287 -0.337 0.000 0.942 43 K CB -0.373 31.750 32.500 -0.628 0.000 0.739 43 K HN 0.581 nan 8.250 nan 0.000 0.457 44 R N 1.372 121.689 120.500 -0.305 0.000 2.236 44 R HA 0.068 4.408 4.340 -0.000 0.000 0.208 44 R C 0.384 176.583 176.300 -0.169 0.000 1.036 44 R CA -0.181 55.777 56.100 -0.237 0.000 1.001 44 R CB -0.151 29.988 30.300 -0.269 0.000 0.896 44 R HN 0.016 nan 8.270 nan 0.000 0.464 45 R N 0.961 121.362 120.500 -0.164 0.000 2.740 45 R HA -0.068 4.272 4.340 -0.000 0.000 0.263 45 R C 0.795 177.052 176.300 -0.072 0.000 0.997 45 R CA 0.130 56.139 56.100 -0.152 0.000 1.108 45 R CB 0.369 30.521 30.300 -0.246 0.000 0.969 45 R HN 0.113 nan 8.270 nan 0.000 0.431 46 R N 0.834 121.292 120.500 -0.070 0.000 2.128 46 R HA 0.055 4.395 4.340 -0.000 0.000 0.211 46 R C 0.572 176.897 176.300 0.041 0.000 1.067 46 R CA 1.199 57.287 56.100 -0.021 0.000 1.010 46 R CB -0.207 30.071 30.300 -0.036 0.000 0.922 46 R HN 0.979 nan 8.270 nan 0.000 0.457 47 G N 0.603 109.447 108.800 0.074 0.000 2.371 47 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.299 47 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.299 47 G C 0.238 175.207 174.900 0.115 0.000 1.014 47 G CA 0.864 46.086 45.100 0.202 0.000 1.097 47 G HN 0.482 nan 8.290 nan 0.000 0.512 48 T N -3.351 111.242 114.554 0.065 0.000 3.215 48 T HA 0.665 5.015 4.350 -0.000 0.000 0.271 48 T C 0.882 175.606 174.700 0.040 0.000 1.012 48 T CA 0.694 62.819 62.100 0.042 0.000 0.899 48 T CB 1.083 69.963 68.868 0.020 0.000 1.089 48 T HN 1.560 nan 8.240 nan 0.000 0.552 49 A N 1.424 124.280 122.820 0.059 0.000 2.347 49 A HA 0.694 5.014 4.320 -0.000 0.000 0.287 49 A C 0.407 178.019 177.584 0.048 0.000 1.199 49 A CA -0.531 51.536 52.037 0.051 0.000 0.851 49 A CB 0.317 19.355 19.000 0.064 0.000 1.118 49 A HN 0.469 nan 8.150 nan 0.000 0.525 50 S N 1.732 117.452 115.700 0.033 0.000 2.632 50 S HA 0.915 5.385 4.470 -0.000 0.000 0.289 50 S C -0.296 174.317 174.600 0.021 0.000 1.115 50 S CA 0.237 58.453 58.200 0.027 0.000 0.889 50 S CB 1.740 64.951 63.200 0.018 0.000 1.116 50 S HN 1.600 nan 8.310 nan 0.000 0.486 51 T N 0.093 114.658 114.554 0.019 0.000 2.821 51 T HA 0.567 4.917 4.350 -0.000 0.000 0.306 51 T C -1.666 173.036 174.700 0.004 0.000 1.313 51 T CA -1.033 61.075 62.100 0.012 0.000 1.012 51 T CB 1.242 70.123 68.868 0.021 0.000 1.298 51 T HN 0.602 nan 8.240 nan 0.000 0.502 52 K N 1.961 122.357 120.400 -0.006 0.000 2.213 52 K HA 0.546 4.866 4.320 -0.000 0.000 0.270 52 K C 0.665 177.256 176.600 -0.015 0.000 1.002 52 K CA -0.702 55.575 56.287 -0.016 0.000 0.868 52 K CB 1.568 34.047 32.500 -0.035 0.000 1.093 52 K HN 0.880 nan 8.250 nan 0.000 0.454 53 T N -0.564 113.981 114.554 -0.015 0.000 2.766 53 T HA 0.056 4.406 4.350 -0.000 0.000 0.295 53 T C 1.165 175.854 174.700 -0.019 0.000 1.024 53 T CA -0.512 61.574 62.100 -0.023 0.000 1.018 53 T CB 0.712 69.569 68.868 -0.018 0.000 1.002 53 T HN 0.757 nan 8.240 nan 0.000 0.532 54 R N 0.234 120.723 120.500 -0.019 0.000 2.377 54 R HA 0.096 4.436 4.340 -0.000 0.000 0.207 54 R C 1.542 177.846 176.300 0.008 0.000 1.075 54 R CA 1.032 57.137 56.100 0.007 0.000 1.035 54 R CB -0.703 29.602 30.300 0.009 0.000 0.857 54 R HN 0.731 nan 8.270 nan 0.000 0.475 55 G N 0.402 109.198 108.800 -0.007 0.000 2.848 55 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.213 55 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.213 55 G C 0.805 175.694 174.900 -0.019 0.000 1.101 55 G CA -0.337 44.758 45.100 -0.007 0.000 0.778 55 G HN 0.350 nan 8.290 nan 0.000 0.536 56 E N 0.020 120.204 120.200 -0.027 0.000 2.447 56 E HA 0.169 4.519 4.350 -0.000 0.000 0.195 56 E C 0.293 176.851 176.600 -0.070 0.000 1.028 56 E CA -0.289 56.087 56.400 -0.039 0.000 0.876 56 E CB 1.004 30.685 29.700 -0.030 0.000 0.885 56 E HN 0.121 nan 8.360 nan 0.000 0.500 57 V N 1.561 121.426 119.914 -0.080 0.000 2.715 57 V HA -0.002 4.118 4.120 -0.000 0.000 0.299 57 V C 1.352 177.312 176.094 -0.223 0.000 1.054 57 V CA 0.536 62.737 62.300 -0.165 0.000 1.077 57 V CB 1.283 33.040 31.823 -0.110 0.000 0.972 57 V HN 0.266 nan 8.190 nan 0.000 0.484 58 A N 5.117 127.712 122.820 -0.376 0.000 1.873 58 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 58 A C 0.919 178.375 177.584 -0.215 0.000 1.193 58 A CA 1.125 52.971 52.037 -0.319 0.000 0.629 58 A CB -0.799 17.980 19.000 -0.369 0.000 0.826 58 A HN 0.787 nan 8.150 nan 0.000 0.447 59 Y N 0.432 120.704 120.300 -0.046 0.000 3.103 59 Y HA 0.048 4.598 4.550 -0.000 0.000 0.349 59 Y C 1.515 177.384 175.900 -0.051 0.000 1.277 59 Y CA 0.230 58.293 58.100 -0.061 0.000 1.493 59 Y CB 0.150 38.558 38.460 -0.086 0.000 1.290 59 Y HN 0.332 nan 8.280 nan 0.000 0.651 60 S N 0.263 116.040 115.700 0.128 0.000 2.640 60 S HA 0.400 4.870 4.470 -0.000 0.000 0.262 60 S C 1.049 175.669 174.600 0.033 0.000 1.232 60 S CA -0.191 58.038 58.200 0.049 0.000 0.988 60 S CB 0.638 63.851 63.200 0.022 0.000 1.034 60 S HN 0.873 nan 8.310 nan 0.000 0.569 61 G N 0.319 109.126 108.800 0.012 0.000 3.651 61 G HA2 0.213 4.173 3.960 -0.000 0.000 0.279 61 G HA3 0.213 4.173 3.960 -0.000 0.000 0.279 61 G C 0.278 175.174 174.900 -0.006 0.000 1.024 61 G CA -0.418 44.686 45.100 0.006 0.000 0.813 61 G HN 0.642 nan 8.290 nan 0.000 0.518 62 R N 1.018 121.509 120.500 -0.015 0.000 2.641 62 R HA 0.242 4.582 4.340 -0.000 0.000 0.269 62 R C -0.038 176.240 176.300 -0.037 0.000 1.074 62 R CA -0.321 55.768 56.100 -0.019 0.000 1.133 62 R CB 0.531 30.821 30.300 -0.017 0.000 1.029 62 R HN 0.005 nan 8.270 nan 0.000 0.488 63 K N 3.549 123.932 120.400 -0.029 0.000 2.297 63 K HA 0.003 4.323 4.320 -0.000 0.000 0.286 63 K C 1.217 177.768 176.600 -0.082 0.000 1.053 63 K CA -0.290 55.967 56.287 -0.049 0.000 0.940 63 K CB 0.817 33.304 32.500 -0.020 0.000 1.019 63 K HN 0.491 nan 8.250 nan 0.000 0.475 64 I N 5.107 125.554 120.570 -0.205 0.000 2.151 64 I HA -0.186 3.984 4.170 -0.000 0.000 0.243 64 I C 0.013 176.021 176.117 -0.182 0.000 1.080 64 I CA 1.470 62.571 61.300 -0.331 0.000 1.339 64 I CB 0.164 37.778 38.000 -0.643 0.000 1.039 64 I HN 0.544 nan 8.210 nan 0.000 0.409 65 W N -1.510 119.832 121.300 0.069 0.000 3.029 65 W HA 0.362 5.022 4.660 -0.000 0.000 0.339 65 W C -1.642 174.894 176.519 0.028 0.000 1.198 65 W CA -2.138 55.235 57.345 0.047 0.000 1.148 65 W CB -0.949 28.546 29.460 0.058 0.000 1.451 65 W HN -0.298 nan 8.180 nan 0.000 0.564 66 P HA -0.295 nan 4.420 nan 0.000 0.219 66 P C 0.870 178.222 177.300 0.088 0.000 1.145 66 P CA 3.260 66.439 63.100 0.133 0.000 0.813 66 P CB 0.253 32.013 31.700 0.101 0.000 0.771 67 Q N -4.712 115.170 119.800 0.138 0.000 2.466 67 Q HA -0.255 4.085 4.340 -0.000 0.000 0.248 67 Q C 0.278 176.260 176.000 -0.030 0.000 0.791 67 Q CA 1.883 57.721 55.803 0.059 0.000 1.225 67 Q CB -1.864 26.882 28.738 0.014 0.000 1.418 67 Q HN 0.201 nan 8.270 nan 0.000 0.662 68 K N -1.316 119.040 120.400 -0.073 0.000 2.359 68 K HA 0.393 4.713 4.320 -0.000 0.000 0.315 68 K C -0.579 175.839 176.600 -0.303 0.000 1.027 68 K CA 0.192 56.302 56.287 -0.294 0.000 0.806 68 K CB -0.068 32.106 32.500 -0.544 0.000 3.499 68 K HN 0.296 nan 8.250 nan 0.000 1.216 69 H N 0.730 119.816 119.070 0.027 0.000 3.761 69 H HA 0.078 4.634 4.556 0.000 0.000 0.261 69 H C 0.214 175.537 175.328 -0.007 0.000 1.143 69 H CA 0.593 56.646 56.048 0.008 0.000 1.239 69 H CB -0.245 29.520 29.762 0.005 0.000 1.344 69 H HN 0.243 nan 8.280 nan 0.000 0.733 70 T N -1.157 113.403 114.554 0.010 0.000 2.939 70 T HA 0.121 4.471 4.350 -0.000 0.000 0.254 70 T C 2.085 176.739 174.700 -0.076 0.000 1.041 70 T CA 1.128 63.200 62.100 -0.047 0.000 1.142 70 T CB 0.074 68.887 68.868 -0.092 0.000 0.874 70 T HN 0.757 nan 8.240 nan 0.000 0.452 71 G N 0.930 109.699 108.800 -0.052 0.000 2.307 71 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.210 71 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.210 71 G C 0.405 175.262 174.900 -0.071 0.000 1.005 71 G CA -0.457 44.611 45.100 -0.052 0.000 0.634 71 G HN 0.320 nan 8.290 nan 0.000 0.496 72 R N 0.989 121.404 120.500 -0.142 0.000 2.574 72 R HA 0.748 5.088 4.340 -0.000 0.000 0.266 72 R C 0.758 177.119 176.300 0.102 0.000 1.157 72 R CA 0.300 56.326 56.100 -0.124 0.000 1.187 72 R CB 0.055 29.958 30.300 -0.662 0.000 1.179 72 R HN 0.685 nan 8.270 nan 0.000 0.600 73 A N 1.021 123.987 122.820 0.244 0.000 2.286 73 A HA 0.349 4.669 4.320 -0.000 0.000 0.286 73 A C -0.027 177.563 177.584 0.009 0.000 1.097 73 A CA -0.594 51.490 52.037 0.078 0.000 0.821 73 A CB 0.309 19.291 19.000 -0.031 0.000 1.076 73 A HN 0.670 nan 8.150 nan 0.000 0.490 74 R N 1.425 121.818 120.500 -0.178 0.000 2.537 74 R HA 0.440 4.780 4.340 -0.000 0.000 0.280 74 R C -0.890 175.067 176.300 -0.571 0.000 1.058 74 R CA 0.201 56.175 56.100 -0.211 0.000 1.057 74 R CB 0.226 30.444 30.300 -0.135 0.000 0.973 74 R HN 0.724 nan 8.270 nan 0.000 0.438 75 H N 0.404 119.381 119.070 -0.155 0.000 3.012 75 H HA 0.333 4.889 4.556 -0.000 0.000 0.367 75 H C -0.022 175.195 175.328 -0.186 0.000 1.211 75 H CA -0.350 55.545 56.048 -0.254 0.000 1.139 75 H CB 2.100 31.580 29.762 -0.469 0.000 1.838 75 H HN 0.822 nan 8.280 nan 0.000 0.550 76 G N 0.279 109.105 108.800 0.043 0.000 3.329 76 G HA2 0.097 4.057 3.960 -0.000 0.000 0.180 76 G HA3 0.097 4.057 3.960 -0.000 0.000 0.180 76 G C -0.110 174.795 174.900 0.009 0.000 1.640 76 G CA -0.318 44.788 45.100 0.009 0.000 1.018 76 G HN 0.685 nan 8.290 nan 0.000 0.581 77 D N -0.020 120.396 120.400 0.027 0.000 2.383 77 D HA 0.094 4.734 4.640 -0.000 0.000 0.248 77 D C 1.401 177.716 176.300 0.025 0.000 1.170 77 D CA -0.490 53.502 54.000 -0.012 0.000 0.977 77 D CB 1.596 42.399 40.800 0.005 0.000 1.120 77 D HN 0.460 nan 8.370 nan 0.000 0.481 78 I N -3.467 116.967 120.570 -0.227 0.000 3.680 78 I HA 0.240 4.410 4.170 -0.000 0.000 0.306 78 I C 1.228 177.223 176.117 -0.204 0.000 1.260 78 I CA -0.166 60.746 61.300 -0.648 0.000 1.201 78 I CB -0.346 37.039 38.000 -1.025 0.000 1.009 78 I HN 0.363 nan 8.210 nan 0.000 0.467 79 G N 0.958 109.815 108.800 0.095 0.000 2.986 79 G HA2 0.430 4.390 3.960 -0.000 0.000 0.213 79 G HA3 0.430 4.390 3.960 -0.000 0.000 0.213 79 G C 0.850 175.862 174.900 0.186 0.000 1.156 79 G CA 0.291 45.522 45.100 0.219 0.000 0.763 79 G HN 0.540 nan 8.290 nan 0.000 0.547 80 A N 1.130 124.081 122.820 0.219 0.000 2.531 80 A HA 0.415 4.735 4.320 -0.000 0.000 0.236 80 A C -0.617 177.021 177.584 0.089 0.000 1.062 80 A CA -0.559 51.547 52.037 0.115 0.000 0.760 80 A CB 0.491 19.525 19.000 0.058 0.000 0.995 80 A HN 0.099 nan 8.150 nan 0.000 0.501 81 P HA -0.168 nan 4.420 nan 0.000 0.220 81 P C 0.786 178.078 177.300 -0.013 0.000 1.144 81 P CA 1.368 64.463 63.100 -0.008 0.000 0.800 81 P CB -0.173 31.488 31.700 -0.064 0.000 0.772 82 I N -6.894 113.632 120.570 -0.074 0.000 3.864 82 I HA 0.252 4.422 4.170 -0.000 0.000 0.326 82 I C 0.483 176.504 176.117 -0.161 0.000 1.444 82 I CA 0.325 61.550 61.300 -0.124 0.000 1.195 82 I CB -0.923 36.967 38.000 -0.183 0.000 1.124 82 I HN -0.191 nan 8.210 nan 0.000 0.407 83 F N 0.222 120.137 119.950 -0.059 0.000 2.683 83 F HA 0.283 4.810 4.527 -0.000 0.000 0.306 83 F C 1.324 177.082 175.800 -0.070 0.000 1.102 83 F CA -0.445 57.495 58.000 -0.100 0.000 1.244 83 F CB 0.760 39.666 39.000 -0.158 0.000 1.029 83 F HN 0.027 nan 8.300 nan 0.000 0.545 84 V N 0.330 120.336 119.914 0.153 0.000 0.663 84 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 84 V C 2.245 178.402 176.094 0.104 0.000 1.173 84 V CA 1.813 64.172 62.300 0.098 0.000 3.186 84 V CB -1.838 30.030 31.823 0.075 0.000 0.398 84 V HN 0.408 nan 8.190 nan 0.000 0.384 85 G N 1.517 110.361 108.800 0.072 0.000 2.517 85 G HA2 0.051 4.011 3.960 -0.000 0.000 0.222 85 G HA3 0.051 4.011 3.960 -0.000 0.000 0.222 85 G C 0.829 175.926 174.900 0.329 0.000 1.109 85 G CA 1.459 46.649 45.100 0.151 0.000 0.746 85 G HN 1.579 nan 8.290 nan 0.000 0.576 86 G N -0.178 108.757 108.800 0.225 0.000 2.846 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.257 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.257 86 G C 0.753 175.749 174.900 0.161 0.000 1.253 86 G CA 0.094 45.337 45.100 0.240 0.000 0.918 86 G HN 0.555 nan 8.290 nan 0.000 0.597 87 G N -2.165 106.702 108.800 0.111 0.000 2.599 87 G HA2 0.448 4.408 3.960 -0.000 0.000 0.264 87 G HA3 0.448 4.408 3.960 -0.000 0.000 0.264 87 G C -0.317 174.593 174.900 0.018 0.000 1.200 87 G CA -0.103 45.023 45.100 0.043 0.000 0.896 87 G HN 0.909 nan 8.290 nan 0.000 0.536 88 V N 0.500 120.411 119.914 -0.005 0.000 2.617 88 V HA 0.408 4.528 4.120 -0.000 0.000 0.298 88 V C 0.936 176.988 176.094 -0.070 0.000 1.048 88 V CA -0.534 61.755 62.300 -0.019 0.000 0.964 88 V CB 1.552 33.375 31.823 -0.000 0.000 1.004 88 V HN 0.564 nan 8.190 nan 0.000 0.466 89 V N 5.151 124.999 119.914 -0.111 0.000 4.769 89 V HA 0.080 4.200 4.120 -0.000 0.000 0.212 89 V C 0.723 176.671 176.094 -0.243 0.000 1.136 89 V CA 0.292 62.426 62.300 -0.277 0.000 0.980 89 V CB -0.386 31.237 31.823 -0.332 0.000 1.137 89 V HN 0.779 nan 8.190 nan 0.000 0.341 90 F N 2.034 121.992 119.950 0.013 0.000 2.521 90 F HA 0.309 4.836 4.527 -0.000 0.000 0.384 90 F C 1.203 177.011 175.800 0.014 0.000 1.148 90 F CA -0.144 57.862 58.000 0.011 0.000 1.364 90 F CB -1.647 37.359 39.000 0.009 0.000 1.748 90 F HN 0.349 nan 8.300 nan 0.000 0.660 91 G N 1.576 110.448 108.800 0.120 0.000 2.634 91 G HA2 0.361 4.321 3.960 -0.000 0.000 0.255 91 G HA3 0.361 4.321 3.960 -0.000 0.000 0.255 91 G C -2.360 172.596 174.900 0.093 0.000 1.205 91 G CA -1.127 44.026 45.100 0.087 0.000 0.884 91 G HN 0.134 nan 8.290 nan 0.000 0.549 92 P HA 0.287 nan 4.420 nan 0.000 0.275 92 P C -0.861 176.473 177.300 0.057 0.000 1.227 92 P CA -0.180 62.963 63.100 0.072 0.000 0.781 92 P CB 1.455 33.201 31.700 0.076 0.000 0.906 93 K N 3.162 123.591 120.400 0.049 0.000 2.259 93 K HA 0.452 4.772 4.320 -0.000 0.000 0.249 93 K C -2.314 174.304 176.600 0.031 0.000 0.942 93 K CA -2.357 53.950 56.287 0.034 0.000 0.816 93 K CB 1.508 34.024 32.500 0.027 0.000 1.155 93 K HN 0.381 nan 8.250 nan 0.000 0.428 94 P HA 0.020 nan 4.420 nan 0.000 0.264 94 P C -0.572 176.735 177.300 0.011 0.000 1.183 94 P CA 0.263 63.384 63.100 0.034 0.000 0.763 94 P CB 0.516 32.230 31.700 0.024 0.000 0.807 95 R N 0.316 120.825 120.500 0.015 0.000 2.716 95 R HA 0.466 4.806 4.340 -0.000 0.000 0.271 95 R C -1.369 174.898 176.300 -0.055 0.000 1.028 95 R CA -1.000 55.060 56.100 -0.066 0.000 0.883 95 R CB 0.770 30.957 30.300 -0.188 0.000 1.250 95 R HN 0.192 nan 8.270 nan 0.000 0.465 96 D N 0.843 121.188 120.400 -0.092 0.000 2.277 96 D HA 0.144 4.784 4.640 -0.000 0.000 0.249 96 D C -0.568 175.680 176.300 -0.087 0.000 1.134 96 D CA -0.058 53.929 54.000 -0.022 0.000 0.863 96 D CB 0.751 41.547 40.800 -0.007 0.000 1.143 96 D HN 0.598 nan 8.370 nan 0.000 0.458 97 Y N 1.172 121.488 120.300 0.027 0.000 2.467 97 Y HA 0.050 4.600 4.550 -0.000 0.000 0.250 97 Y C 1.437 177.409 175.900 0.121 0.000 1.155 97 Y CA -0.304 57.829 58.100 0.055 0.000 1.249 97 Y CB 0.469 38.942 38.460 0.022 0.000 1.146 97 Y HN 0.281 nan 8.280 nan 0.000 0.524 98 S N 0.083 115.911 115.700 0.214 0.000 2.686 98 S HA 0.598 5.068 4.470 -0.000 0.000 0.270 98 S C -0.873 173.944 174.600 0.363 0.000 1.194 98 S CA -0.286 58.014 58.200 0.167 0.000 0.990 98 S CB 1.014 64.229 63.200 0.025 0.000 1.029 98 S HN 0.272 nan 8.310 nan 0.000 0.560 99 Y N -3.809 116.603 120.300 0.186 0.000 2.687 99 Y HA 0.473 5.023 4.550 -0.000 0.000 0.338 99 Y C -1.035 175.018 175.900 0.255 0.000 1.189 99 Y CA -1.194 57.009 58.100 0.172 0.000 1.097 99 Y CB 0.243 38.782 38.460 0.130 0.000 1.342 99 Y HN 0.540 nan 8.280 nan 0.000 0.461 100 T N 4.028 118.708 114.554 0.210 0.000 2.987 100 T HA 0.299 4.649 4.350 -0.000 0.000 0.288 100 T C -0.233 174.386 174.700 -0.136 0.000 0.981 100 T CA -0.193 61.928 62.100 0.034 0.000 1.031 100 T CB -0.333 68.550 68.868 0.025 0.000 0.976 100 T HN 0.642 nan 8.240 nan 0.000 0.612 101 L N 5.886 126.758 121.223 -0.585 0.000 2.455 101 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 101 L C -2.172 174.402 176.870 -0.493 0.000 1.174 101 L CA -1.808 52.631 54.840 -0.668 0.000 0.869 101 L CB 0.035 41.239 42.059 -1.425 0.000 1.130 101 L HN 0.274 nan 8.230 nan 0.000 0.474 102 P HA -0.060 nan 4.420 nan 0.000 0.255 102 P C 0.079 177.237 177.300 -0.237 0.000 1.161 102 P CA 0.408 63.394 63.100 -0.189 0.000 0.768 102 P CB 0.317 31.948 31.700 -0.115 0.000 0.746 103 K N 3.263 123.545 120.400 -0.198 0.000 2.034 103 K HA -0.252 4.068 4.320 -0.000 0.000 0.214 103 K C 1.667 178.184 176.600 -0.138 0.000 1.051 103 K CA 1.865 58.045 56.287 -0.178 0.000 0.931 103 K CB -0.166 32.267 32.500 -0.112 0.000 0.715 103 K HN 0.415 nan 8.250 nan 0.000 0.446 104 K N 0.433 120.773 120.400 -0.100 0.000 2.160 104 K HA -0.151 4.169 4.320 -0.000 0.000 0.206 104 K C 1.972 178.528 176.600 -0.074 0.000 1.047 104 K CA 1.390 57.634 56.287 -0.072 0.000 0.930 104 K CB -0.077 32.392 32.500 -0.052 0.000 0.720 104 K HN -0.002 nan 8.250 nan 0.000 0.450 105 V N 1.495 121.349 119.914 -0.100 0.000 2.548 105 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 105 V C 2.155 178.183 176.094 -0.109 0.000 1.055 105 V CA 1.327 63.573 62.300 -0.090 0.000 1.065 105 V CB -0.474 31.288 31.823 -0.102 0.000 0.681 105 V HN 0.283 nan 8.190 nan 0.000 0.462 106 R N 0.431 120.822 120.500 -0.182 0.000 2.073 106 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 106 R C 2.322 178.596 176.300 -0.043 0.000 1.134 106 R CA 1.086 57.087 56.100 -0.164 0.000 0.952 106 R CB -0.589 29.560 30.300 -0.251 0.000 0.850 106 R HN 0.404 nan 8.270 nan 0.000 0.433 107 K N 1.368 121.741 120.400 -0.045 0.000 1.978 107 K HA -0.100 4.220 4.320 -0.000 0.000 0.214 107 K C 1.961 178.568 176.600 0.012 0.000 1.049 107 K CA 0.948 57.227 56.287 -0.013 0.000 0.939 107 K CB -0.466 32.010 32.500 -0.039 0.000 0.721 107 K HN 0.017 nan 8.250 nan 0.000 0.441 108 K N 0.338 120.737 120.400 -0.002 0.000 2.071 108 K HA -0.188 4.132 4.320 -0.000 0.000 0.217 108 K C 2.204 178.833 176.600 0.050 0.000 1.054 108 K CA 2.026 58.325 56.287 0.020 0.000 0.937 108 K CB -1.011 31.497 32.500 0.013 0.000 0.719 108 K HN 0.420 nan 8.250 nan 0.000 0.454 109 G N 1.719 110.547 108.800 0.045 0.000 2.491 109 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 109 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 109 G C 1.698 176.656 174.900 0.097 0.000 1.180 109 G CA 0.823 45.965 45.100 0.069 0.000 0.774 109 G HN 0.270 nan 8.290 nan 0.000 0.562 110 L N 0.628 121.917 121.223 0.110 0.000 1.991 110 L HA -0.256 4.084 4.340 -0.000 0.000 0.221 110 L C 3.356 180.359 176.870 0.221 0.000 1.079 110 L CA 2.157 57.093 54.840 0.161 0.000 0.778 110 L CB -0.619 41.563 42.059 0.205 0.000 0.893 110 L HN 0.360 nan 8.230 nan 0.000 0.437 111 A N -0.517 122.437 122.820 0.222 0.000 1.883 111 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 111 A C 2.158 179.854 177.584 0.186 0.000 1.186 111 A CA 2.226 54.407 52.037 0.241 0.000 0.624 111 A CB -0.516 18.547 19.000 0.105 0.000 0.822 111 A HN 0.528 nan 8.150 nan 0.000 0.444 112 M N -0.774 118.902 119.600 0.128 0.000 2.229 112 M HA -0.106 4.374 4.480 -0.000 0.000 0.264 112 M C 2.523 178.885 176.300 0.103 0.000 1.063 112 M CA 1.134 56.499 55.300 0.108 0.000 1.114 112 M CB -0.552 32.103 32.600 0.091 0.000 1.387 112 M HN 0.520 nan 8.290 nan 0.000 0.420 113 A N 0.553 123.432 122.820 0.098 0.000 1.828 113 A HA -0.130 4.190 4.320 -0.000 0.000 0.215 113 A C 2.239 179.859 177.584 0.060 0.000 1.203 113 A CA 1.902 53.981 52.037 0.071 0.000 0.614 113 A CB -1.174 17.860 19.000 0.056 0.000 0.844 113 A HN 0.241 nan 8.150 nan 0.000 0.445 114 V N 0.116 120.057 119.914 0.045 0.000 2.231 114 V HA -0.341 3.779 4.120 -0.000 0.000 0.250 114 V C 3.030 179.191 176.094 0.112 0.000 1.058 114 V CA 2.426 64.744 62.300 0.029 0.000 1.022 114 V CB -1.631 30.166 31.823 -0.045 0.000 0.640 114 V HN 0.716 nan 8.190 nan 0.000 0.445 115 A N 0.430 123.344 122.820 0.158 0.000 1.862 115 A HA -0.432 3.888 4.320 -0.000 0.000 0.217 115 A C 2.046 179.694 177.584 0.107 0.000 1.251 115 A CA 2.870 54.997 52.037 0.149 0.000 0.673 115 A CB -1.331 17.752 19.000 0.138 0.000 0.843 115 A HN 0.671 nan 8.150 nan 0.000 0.458 116 D N -1.384 119.070 120.400 0.090 0.000 2.191 116 D HA -0.273 4.367 4.640 -0.000 0.000 0.190 116 D C 2.034 178.373 176.300 0.065 0.000 1.007 116 D CA 2.268 56.312 54.000 0.073 0.000 0.865 116 D CB -0.129 40.711 40.800 0.068 0.000 0.929 116 D HN 0.329 nan 8.370 nan 0.000 0.447 117 R N 0.122 120.660 120.500 0.063 0.000 2.083 117 R HA 0.023 4.363 4.340 -0.000 0.000 0.237 117 R C 2.165 178.501 176.300 0.059 0.000 1.137 117 R CA 1.887 58.020 56.100 0.054 0.000 0.951 117 R CB -1.071 29.257 30.300 0.046 0.000 0.851 117 R HN 0.267 nan 8.270 nan 0.000 0.434 118 A N 0.138 123.004 122.820 0.077 0.000 1.969 118 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 118 A C 2.145 179.766 177.584 0.062 0.000 1.169 118 A CA 1.438 53.520 52.037 0.076 0.000 0.635 118 A CB -0.548 18.519 19.000 0.112 0.000 0.810 118 A HN 0.368 nan 8.150 nan 0.000 0.445 119 R N -0.004 120.535 120.500 0.065 0.000 2.328 119 R HA -0.076 4.264 4.340 -0.000 0.000 0.207 119 R C 0.954 177.279 176.300 0.042 0.000 1.056 119 R CA 1.292 57.424 56.100 0.053 0.000 1.016 119 R CB -0.108 30.226 30.300 0.056 0.000 0.872 119 R HN 0.665 nan 8.270 nan 0.000 0.471 120 E N -1.250 118.975 120.200 0.041 0.000 2.476 120 E HA 0.108 4.458 4.350 -0.000 0.000 0.199 120 E C 0.535 177.152 176.600 0.028 0.000 1.021 120 E CA 0.384 56.804 56.400 0.033 0.000 0.907 120 E CB 0.887 30.608 29.700 0.034 0.000 0.974 120 E HN 0.493 nan 8.360 nan 0.000 0.489 121 G N 2.365 111.182 108.800 0.029 0.000 2.160 121 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 121 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 121 G C 0.864 175.778 174.900 0.024 0.000 1.022 121 G CA 0.408 45.521 45.100 0.022 0.000 0.741 121 G HN 0.046 nan 8.290 nan 0.000 0.508 122 K N -1.125 119.295 120.400 0.033 0.000 2.354 122 K HA 0.279 4.599 4.320 -0.000 0.000 0.194 122 K C 1.149 177.777 176.600 0.047 0.000 1.045 122 K CA -0.151 56.160 56.287 0.040 0.000 1.026 122 K CB 0.275 32.800 32.500 0.043 0.000 0.866 122 K HN 0.537 nan 8.250 nan 0.000 0.530 123 L N 1.932 123.182 121.223 0.045 0.000 2.367 123 L HA 0.294 4.634 4.340 -0.000 0.000 0.275 123 L C -0.699 176.188 176.870 0.028 0.000 1.129 123 L CA -0.345 54.524 54.840 0.048 0.000 0.839 123 L CB 0.498 42.594 42.059 0.061 0.000 1.133 123 L HN -0.041 nan 8.230 nan 0.000 0.453 124 L N 7.019 128.264 121.223 0.037 0.000 2.573 124 L HA 0.440 4.780 4.340 -0.000 0.000 0.260 124 L C -1.302 175.579 176.870 0.019 0.000 0.997 124 L CA -0.505 54.346 54.840 0.019 0.000 0.890 124 L CB 1.191 43.277 42.059 0.045 0.000 1.179 124 L HN 0.639 nan 8.230 nan 0.000 0.439 125 L N 4.033 125.221 121.223 -0.058 0.000 2.326 125 L HA 0.955 5.295 4.340 -0.000 0.000 0.278 125 L C 0.031 176.846 176.870 -0.091 0.000 1.092 125 L CA -0.643 54.157 54.840 -0.067 0.000 0.810 125 L CB 1.308 43.242 42.059 -0.209 0.000 1.153 125 L HN 0.446 nan 8.230 nan 0.000 0.439 126 V N -0.064 119.786 119.914 -0.106 0.000 3.156 126 V HA 0.673 4.793 4.120 -0.000 0.000 0.310 126 V C -0.138 175.791 176.094 -0.274 0.000 1.234 126 V CA -0.210 61.976 62.300 -0.189 0.000 1.065 126 V CB 2.087 33.830 31.823 -0.134 0.000 1.088 126 V HN 0.899 nan 8.190 nan 0.000 0.451 127 E N 1.147 121.164 120.200 -0.305 0.000 2.717 127 E HA 0.422 4.772 4.350 -0.000 0.000 0.204 127 E C 1.072 177.523 176.600 -0.249 0.000 0.911 127 E CA 0.723 56.967 56.400 -0.259 0.000 1.370 127 E CB -0.010 29.560 29.700 -0.216 0.000 1.315 127 E HN 1.328 nan 8.360 nan 0.000 0.643 128 A N 1.702 124.431 122.820 -0.152 0.000 2.898 128 A HA 0.159 4.479 4.320 -0.000 0.000 0.288 128 A C -0.697 176.967 177.584 0.134 0.000 1.771 128 A CA 0.016 52.064 52.037 0.018 0.000 1.383 128 A CB -1.368 17.680 19.000 0.080 0.000 1.028 128 A HN 0.198 nan 8.150 nan 0.000 0.595 129 F N 2.289 122.236 119.950 -0.005 0.000 2.508 129 F HA 0.377 4.904 4.527 -0.000 0.000 0.329 129 F C 1.538 177.258 175.800 -0.133 0.000 1.198 129 F CA -0.735 57.077 58.000 -0.313 0.000 1.268 129 F CB -0.112 38.672 39.000 -0.361 0.000 1.584 129 F HN 0.648 nan 8.300 nan 0.000 0.570 130 A N 1.553 124.541 122.820 0.280 0.000 1.927 130 A HA -0.127 4.193 4.320 -0.000 0.000 0.220 130 A C 2.008 179.689 177.584 0.163 0.000 1.185 130 A CA 1.446 53.625 52.037 0.237 0.000 0.639 130 A CB -1.109 18.074 19.000 0.305 0.000 0.820 130 A HN 0.568 nan 8.150 nan 0.000 0.451 131 G N 0.017 108.917 108.800 0.167 0.000 2.661 131 G HA2 0.395 4.355 3.960 -0.000 0.000 0.292 131 G HA3 0.395 4.355 3.960 -0.000 0.000 0.292 131 G C 0.342 175.258 174.900 0.027 0.000 0.781 131 G CA 0.348 45.513 45.100 0.108 0.000 1.860 131 G HN 0.366 nan 8.290 nan 0.000 0.512 132 V N 3.656 123.588 119.914 0.030 0.000 4.224 132 V HA 0.112 4.231 4.120 -0.000 0.000 0.263 132 V C 1.361 177.447 176.094 -0.013 0.000 0.901 132 V CA -0.378 61.922 62.300 -0.000 0.000 0.760 132 V CB -0.113 31.719 31.823 0.014 0.000 1.135 132 V HN 0.890 nan 8.190 nan 0.000 0.360 133 N N 1.097 119.788 118.700 -0.014 0.000 2.953 133 N HA -0.180 4.560 4.740 -0.000 0.000 0.293 133 N C 0.617 176.113 175.510 -0.024 0.000 1.029 133 N CA 0.265 53.304 53.050 -0.018 0.000 0.860 133 N CB -1.051 37.434 38.487 -0.005 0.000 0.940 133 N HN 0.993 nan 8.380 nan 0.000 0.610 134 G N 1.073 109.842 108.800 -0.052 0.000 2.620 134 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.328 134 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.328 134 G C 0.235 175.113 174.900 -0.036 0.000 0.310 134 G CA 0.458 45.519 45.100 -0.066 0.000 1.157 134 G HN 0.397 nan 8.290 nan 0.000 0.395 135 K N 1.072 121.473 120.400 0.001 0.000 2.292 135 K HA 0.515 4.835 4.320 -0.000 0.000 0.257 135 K C 1.594 178.227 176.600 0.055 0.000 0.940 135 K CA -0.470 55.828 56.287 0.019 0.000 0.811 135 K CB 0.967 33.484 32.500 0.028 0.000 1.120 135 K HN 0.046 nan 8.250 nan 0.000 0.428 136 T N 2.625 117.210 114.554 0.051 0.000 2.699 136 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 136 T C 1.177 175.967 174.700 0.151 0.000 1.036 136 T CA 1.466 63.625 62.100 0.098 0.000 1.147 136 T CB -0.087 68.822 68.868 0.068 0.000 0.862 136 T HN 0.545 nan 8.240 nan 0.000 0.446 137 K N 0.894 121.358 120.400 0.108 0.000 2.034 137 K HA -0.206 4.114 4.320 -0.000 0.000 0.214 137 K C 2.443 179.118 176.600 0.125 0.000 1.051 137 K CA 1.825 58.176 56.287 0.106 0.000 0.931 137 K CB -0.244 32.300 32.500 0.073 0.000 0.715 137 K HN 0.537 nan 8.250 nan 0.000 0.446 138 E N -0.127 120.145 120.200 0.120 0.000 2.058 138 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 138 E C 1.928 178.641 176.600 0.187 0.000 0.997 138 E CA 1.440 57.919 56.400 0.132 0.000 0.801 138 E CB -0.249 29.512 29.700 0.102 0.000 0.746 138 E HN 0.263 nan 8.360 nan 0.000 0.450 139 F N 1.313 121.320 119.950 0.094 0.000 2.146 139 F HA -0.148 4.379 4.527 0.000 0.000 0.298 139 F C 2.107 178.079 175.800 0.287 0.000 1.096 139 F CA 0.734 58.820 58.000 0.143 0.000 1.275 139 F CB -0.176 38.825 39.000 0.001 0.000 1.008 139 F HN -0.030 nan 8.300 nan 0.000 0.480 140 L N 0.757 122.123 121.223 0.239 0.000 2.079 140 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 140 L C 2.428 179.347 176.870 0.081 0.000 1.081 140 L CA 1.991 56.962 54.840 0.218 0.000 0.752 140 L CB -1.518 40.698 42.059 0.262 0.000 0.896 140 L HN 0.232 nan 8.230 nan 0.000 0.433 141 A N -1.300 121.569 122.820 0.081 0.000 1.832 141 A HA -0.290 4.030 4.320 -0.000 0.000 0.214 141 A C 2.177 179.772 177.584 0.019 0.000 1.200 141 A CA 1.642 53.709 52.037 0.050 0.000 0.610 141 A CB -1.616 17.430 19.000 0.076 0.000 0.842 141 A HN 0.683 nan 8.150 nan 0.000 0.444 142 W N 0.869 122.095 121.300 -0.123 0.000 2.305 142 W HA -0.244 4.416 4.660 -0.000 0.000 0.308 142 W C 2.362 178.767 176.519 -0.190 0.000 1.226 142 W CA 2.702 59.972 57.345 -0.126 0.000 1.253 142 W CB -0.209 29.196 29.460 -0.092 0.000 1.146 142 W HN 0.405 nan 8.180 nan 0.000 0.507 143 A N 0.542 123.297 122.820 -0.108 0.000 1.892 143 A HA -0.293 4.027 4.320 -0.000 0.000 0.218 143 A C 2.062 179.494 177.584 -0.254 0.000 1.188 143 A CA 2.282 54.206 52.037 -0.189 0.000 0.631 143 A CB -1.155 17.833 19.000 -0.020 0.000 0.822 143 A HN 0.440 nan 8.150 nan 0.000 0.447 144 K N -0.561 119.734 120.400 -0.176 0.000 1.978 144 K HA -0.195 4.125 4.320 -0.000 0.000 0.214 144 K C 1.857 178.314 176.600 -0.238 0.000 1.049 144 K CA 1.650 57.834 56.287 -0.170 0.000 0.939 144 K CB -0.245 32.189 32.500 -0.111 0.000 0.721 144 K HN 0.423 nan 8.250 nan 0.000 0.441 145 E N -0.267 119.766 120.200 -0.279 0.000 2.333 145 E HA -0.187 4.163 4.350 -0.000 0.000 0.200 145 E C 1.518 177.871 176.600 -0.412 0.000 1.010 145 E CA 1.052 57.271 56.400 -0.302 0.000 0.841 145 E CB 0.024 29.552 29.700 -0.287 0.000 0.757 145 E HN 0.448 nan 8.360 nan 0.000 0.508 146 A N -0.506 121.958 122.820 -0.592 0.000 2.147 146 A HA 0.321 4.641 4.320 -0.000 0.000 0.211 146 A C 1.719 179.108 177.584 -0.326 0.000 1.160 146 A CA 1.032 52.691 52.037 -0.629 0.000 0.781 146 A CB 0.348 18.609 19.000 -1.233 0.000 0.842 146 A HN 0.276 nan 8.150 nan 0.000 0.475 147 G N -1.258 107.396 108.800 -0.244 0.000 2.168 147 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.197 147 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.197 147 G C 0.019 174.860 174.900 -0.098 0.000 0.997 147 G CA 0.016 45.029 45.100 -0.145 0.000 0.658 147 G HN 0.435 nan 8.290 nan 0.000 0.513 148 L N 2.251 123.424 121.223 -0.083 0.000 2.353 148 L HA 0.379 4.719 4.340 -0.000 0.000 0.269 148 L C 1.021 177.767 176.870 -0.207 0.000 1.085 148 L CA -0.276 54.569 54.840 0.009 0.000 0.938 148 L CB 0.734 42.984 42.059 0.318 0.000 1.312 148 L HN 0.252 nan 8.230 nan 0.000 0.429 149 D N 0.369 120.584 120.400 -0.309 0.000 2.289 149 D HA 0.037 4.677 4.640 -0.000 0.000 0.207 149 D C 1.433 177.270 176.300 -0.770 0.000 0.966 149 D CA 0.800 54.550 54.000 -0.417 0.000 0.868 149 D CB 0.356 41.001 40.800 -0.258 0.000 0.943 149 D HN 0.545 nan 8.370 nan 0.000 0.514 150 G N -0.761 107.446 108.800 -0.990 0.000 2.154 150 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.186 150 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.186 150 G C 1.159 175.786 174.900 -0.455 0.000 1.000 150 G CA 0.312 44.659 45.100 -1.256 0.000 0.664 150 G HN 0.263 nan 8.290 nan 0.000 0.513 151 S N 0.016 115.551 115.700 -0.276 0.000 2.377 151 S HA 0.150 4.620 4.470 -0.000 0.000 0.223 151 S C 0.911 175.485 174.600 -0.043 0.000 1.030 151 S CA 1.203 59.326 58.200 -0.128 0.000 0.970 151 S CB 0.103 63.243 63.200 -0.099 0.000 0.830 151 S HN 0.735 nan 8.310 nan 0.000 0.473 152 E N 1.502 121.699 120.200 -0.005 0.000 2.207 152 E HA 0.424 4.774 4.350 -0.000 0.000 0.270 152 E C -0.753 175.967 176.600 0.200 0.000 0.927 152 E CA -0.564 55.883 56.400 0.078 0.000 0.799 152 E CB 1.496 31.238 29.700 0.070 0.000 1.172 152 E HN 0.225 nan 8.360 nan 0.000 0.404 153 S N 0.676 116.489 115.700 0.189 0.000 2.549 153 S HA 0.309 4.779 4.470 -0.000 0.000 0.279 153 S C 0.011 174.738 174.600 0.211 0.000 1.321 153 S CA -0.819 57.521 58.200 0.233 0.000 1.054 153 S CB 0.702 63.978 63.200 0.127 0.000 0.899 153 S HN 0.261 nan 8.310 nan 0.000 0.497 154 V N 3.737 123.789 119.914 0.230 0.000 2.448 154 V HA 0.394 4.514 4.120 -0.000 0.000 0.295 154 V C -0.442 175.688 176.094 0.059 0.000 1.025 154 V CA -0.856 61.549 62.300 0.176 0.000 0.859 154 V CB 1.446 33.446 31.823 0.295 0.000 0.988 154 V HN 0.886 nan 8.190 nan 0.000 0.431 155 L N 6.411 127.665 121.223 0.051 0.000 2.288 155 L HA 0.519 4.859 4.340 -0.000 0.000 0.283 155 L C -0.567 176.321 176.870 0.030 0.000 1.072 155 L CA -0.071 54.773 54.840 0.006 0.000 0.862 155 L CB 0.713 42.768 42.059 -0.006 0.000 1.245 155 L HN 0.634 nan 8.230 nan 0.000 0.432 156 L N 6.353 127.575 121.223 -0.002 0.000 2.283 156 L HA 0.456 4.796 4.340 -0.000 0.000 0.287 156 L C -0.516 176.348 176.870 -0.010 0.000 1.073 156 L CA -0.013 54.844 54.840 0.028 0.000 0.822 156 L CB 1.282 43.312 42.059 -0.049 0.000 1.186 156 L HN 0.454 nan 8.230 nan 0.000 0.436 157 V N 4.702 124.644 119.914 0.045 0.000 2.350 157 V HA 0.814 4.934 4.120 -0.000 0.000 0.285 157 V C -0.489 175.649 176.094 0.073 0.000 1.014 157 V CA 0.444 62.761 62.300 0.028 0.000 0.831 157 V CB 1.380 33.216 31.823 0.022 0.000 1.000 157 V HN 0.942 nan 8.190 nan 0.000 0.433 158 T N 3.367 117.939 114.554 0.031 0.000 2.883 158 T HA 0.616 4.966 4.350 -0.000 0.000 0.301 158 T C 0.816 175.519 174.700 0.005 0.000 1.158 158 T CA 0.175 62.311 62.100 0.060 0.000 1.007 158 T CB 1.763 70.667 68.868 0.060 0.000 1.186 158 T HN 1.011 nan 8.240 nan 0.000 0.499 159 G N 1.274 110.089 108.800 0.025 0.000 3.042 159 G HA2 0.117 4.077 3.960 -0.000 0.000 0.212 159 G HA3 0.117 4.077 3.960 -0.000 0.000 0.212 159 G C 0.470 175.355 174.900 -0.025 0.000 1.166 159 G CA -0.343 44.758 45.100 0.002 0.000 0.767 159 G HN 0.785 nan 8.290 nan 0.000 0.546 160 N N 0.805 119.478 118.700 -0.044 0.000 2.448 160 N HA 0.125 4.865 4.740 -0.000 0.000 0.250 160 N C 1.287 176.720 175.510 -0.128 0.000 1.136 160 N CA -0.185 52.818 53.050 -0.079 0.000 0.953 160 N CB 0.388 38.820 38.487 -0.092 0.000 1.251 160 N HN 0.222 nan 8.380 nan 0.000 0.502 161 E N 1.891 122.033 120.200 -0.098 0.000 2.108 161 E HA -0.278 4.072 4.350 -0.000 0.000 0.203 161 E C 1.285 177.802 176.600 -0.139 0.000 1.022 161 E CA 1.433 57.769 56.400 -0.107 0.000 0.823 161 E CB 0.000 29.654 29.700 -0.077 0.000 0.744 161 E HN 0.629 nan 8.360 nan 0.000 0.456 162 L N 0.106 121.250 121.223 -0.132 0.000 2.093 162 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 162 L C 2.379 179.118 176.870 -0.218 0.000 1.085 162 L CA 0.961 55.715 54.840 -0.143 0.000 0.755 162 L CB -0.449 41.547 42.059 -0.106 0.000 0.904 162 L HN 0.005 nan 8.230 nan 0.000 0.435 163 V N -0.824 118.907 119.914 -0.305 0.000 2.490 163 V HA -0.263 3.857 4.120 -0.000 0.000 0.250 163 V C 2.711 178.509 176.094 -0.493 0.000 1.061 163 V CA 1.424 63.425 62.300 -0.499 0.000 1.064 163 V CB -0.588 30.729 31.823 -0.843 0.000 0.670 163 V HN 0.337 nan 8.190 nan 0.000 0.461 164 R N 0.566 120.850 120.500 -0.360 0.000 2.070 164 R HA -0.094 4.246 4.340 -0.000 0.000 0.232 164 R C 2.584 178.698 176.300 -0.309 0.000 1.138 164 R CA 1.526 57.433 56.100 -0.321 0.000 0.936 164 R CB -0.367 29.804 30.300 -0.215 0.000 0.839 164 R HN 0.441 nan 8.270 nan 0.000 0.429 165 R N 0.244 120.606 120.500 -0.230 0.000 2.105 165 R HA -0.110 4.230 4.340 -0.000 0.000 0.239 165 R C 2.179 178.354 176.300 -0.209 0.000 1.135 165 R CA 1.348 57.337 56.100 -0.186 0.000 0.967 165 R CB -0.925 29.297 30.300 -0.130 0.000 0.861 165 R HN 0.290 nan 8.270 nan 0.000 0.442 166 A N 2.073 124.748 122.820 -0.242 0.000 1.859 166 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 166 A C 1.938 179.336 177.584 -0.310 0.000 1.209 166 A CA 1.991 53.909 52.037 -0.197 0.000 0.639 166 A CB -0.765 18.140 19.000 -0.158 0.000 0.835 166 A HN 0.477 nan 8.150 nan 0.000 0.450 167 A N -3.383 119.001 122.820 -0.726 0.000 3.037 167 A HA 0.506 4.826 4.320 -0.000 0.000 0.192 167 A C 1.432 178.727 177.584 -0.481 0.000 2.048 167 A CA 1.103 52.630 52.037 -0.850 0.000 0.928 167 A CB -0.122 17.964 19.000 -1.522 0.000 1.895 167 A HN 0.899 nan 8.150 nan 0.000 0.777 168 R N -2.454 117.769 120.500 -0.463 0.000 1.354 168 R HA -0.205 4.135 4.340 -0.000 0.000 0.055 168 R C 1.174 177.339 176.300 -0.225 0.000 0.949 168 R CA 1.562 57.480 56.100 -0.303 0.000 1.971 168 R CB -1.693 28.459 30.300 -0.247 0.000 0.284 168 R HN 0.710 nan 8.270 nan 0.000 0.723 169 N N 0.960 119.549 118.700 -0.184 0.000 2.521 169 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 169 N C -0.541 174.907 175.510 -0.103 0.000 1.146 169 N CA 0.524 53.506 53.050 -0.113 0.000 0.893 169 N CB -0.012 38.432 38.487 -0.073 0.000 0.975 169 N HN 0.121 nan 8.380 nan 0.000 0.451 170 L N 2.606 123.714 121.223 -0.192 0.000 2.319 170 L HA 0.257 4.597 4.340 -0.000 0.000 0.280 170 L C -0.997 175.744 176.870 -0.214 0.000 1.099 170 L CA -1.834 52.882 54.840 -0.208 0.000 0.828 170 L CB 0.857 42.600 42.059 -0.527 0.000 1.150 170 L HN -0.011 nan 8.230 nan 0.000 0.442 171 P HA -0.162 nan 4.420 nan 0.000 0.221 171 P C 1.011 178.365 177.300 0.090 0.000 1.145 171 P CA 1.391 64.524 63.100 0.056 0.000 0.795 171 P CB -0.023 31.758 31.700 0.134 0.000 0.775 172 W N -0.458 120.862 121.300 0.033 0.000 3.290 172 W HA 0.391 5.051 4.660 -0.000 0.000 0.287 172 W C -0.543 176.003 176.519 0.045 0.000 1.288 172 W CA -0.232 57.137 57.345 0.039 0.000 1.725 172 W CB -0.691 28.802 29.460 0.055 0.000 1.103 172 W HN -0.335 nan 8.180 nan 0.000 0.670 173 V N 2.084 121.710 119.914 -0.481 0.000 2.628 173 V HA 0.435 4.555 4.120 -0.000 0.000 0.306 173 V C -0.285 175.647 176.094 -0.270 0.000 1.045 173 V CA -0.863 61.159 62.300 -0.463 0.000 0.905 173 V CB 2.107 33.468 31.823 -0.768 0.000 0.997 173 V HN -0.219 nan 8.190 nan 0.000 0.436 174 V N 2.910 122.708 119.914 -0.193 0.000 2.340 174 V HA 0.291 4.411 4.120 -0.000 0.000 0.277 174 V C 0.303 176.306 176.094 -0.152 0.000 1.017 174 V CA -0.295 61.918 62.300 -0.144 0.000 0.820 174 V CB 1.248 33.017 31.823 -0.090 0.000 1.028 174 V HN 0.957 nan 8.190 nan 0.000 0.436 175 T N 4.139 118.577 114.554 -0.192 0.000 2.766 175 T HA 0.679 5.029 4.350 -0.000 0.000 0.295 175 T C -0.715 173.910 174.700 -0.125 0.000 1.024 175 T CA 0.198 62.183 62.100 -0.192 0.000 1.018 175 T CB 0.752 69.475 68.868 -0.241 0.000 1.002 175 T HN 0.620 nan 8.240 nan 0.000 0.532 176 L N 1.852 123.010 121.223 -0.107 0.000 3.206 176 L HA 0.589 4.929 4.340 -0.000 0.000 0.260 176 L C -0.474 176.364 176.870 -0.053 0.000 0.959 176 L CA -0.311 54.487 54.840 -0.070 0.000 1.061 176 L CB 0.413 42.442 42.059 -0.050 0.000 1.760 176 L HN 0.821 nan 8.230 nan 0.000 0.495 177 A N 5.943 128.737 122.820 -0.044 0.000 2.429 177 A HA 0.557 4.877 4.320 -0.000 0.000 0.242 177 A C -1.848 175.733 177.584 -0.005 0.000 1.088 177 A CA -0.010 52.011 52.037 -0.027 0.000 0.784 177 A CB -0.346 18.639 19.000 -0.024 0.000 1.038 177 A HN 0.715 nan 8.150 nan 0.000 0.501 178 P HA -0.072 nan 4.420 nan 0.000 0.220 178 P C 0.611 177.932 177.300 0.035 0.000 1.152 178 P CA 1.140 64.260 63.100 0.033 0.000 0.812 178 P CB 0.164 31.897 31.700 0.056 0.000 0.792 179 E N 0.399 120.614 120.200 0.025 0.000 2.153 179 E HA -0.058 4.292 4.350 -0.000 0.000 0.194 179 E C 2.072 178.686 176.600 0.025 0.000 0.988 179 E CA 1.440 57.855 56.400 0.025 0.000 0.811 179 E CB -1.164 28.544 29.700 0.014 0.000 0.746 179 E HN 0.301 nan 8.360 nan 0.000 0.466 180 G N 0.148 108.956 108.800 0.014 0.000 3.314 180 G HA2 0.047 4.007 3.960 -0.000 0.000 0.238 180 G HA3 0.047 4.007 3.960 -0.000 0.000 0.238 180 G C -0.033 174.877 174.900 0.017 0.000 1.184 180 G CA -0.485 44.621 45.100 0.011 0.000 0.806 180 G HN 0.099 nan 8.290 nan 0.000 0.536 181 L N 2.693 123.930 121.223 0.024 0.000 2.623 181 L HA 0.236 4.576 4.340 -0.000 0.000 0.281 181 L C 0.328 177.221 176.870 0.040 0.000 1.150 181 L CA -0.873 53.976 54.840 0.015 0.000 0.965 181 L CB -1.031 41.027 42.059 -0.002 0.000 1.303 181 L HN 0.407 nan 8.230 nan 0.000 0.467 182 N N 2.486 121.211 118.700 0.042 0.000 2.491 182 N HA 0.312 5.052 4.740 -0.000 0.000 0.279 182 N C 0.570 176.126 175.510 0.076 0.000 1.236 182 N CA -0.252 52.843 53.050 0.075 0.000 0.982 182 N CB 0.836 39.368 38.487 0.076 0.000 1.194 182 N HN 0.165 nan 8.380 nan 0.000 0.582 183 V N -1.235 118.747 119.914 0.113 0.000 3.125 183 V HA 0.062 4.182 4.120 -0.000 0.000 0.249 183 V C 1.532 177.695 176.094 0.116 0.000 1.113 183 V CA 0.641 63.002 62.300 0.101 0.000 1.106 183 V CB -1.272 30.620 31.823 0.115 0.000 0.768 183 V HN 0.689 nan 8.190 nan 0.000 0.468 184 Y N 2.160 122.466 120.300 0.010 0.000 2.070 184 Y HA -0.176 4.374 4.550 0.000 0.000 0.280 184 Y C 2.224 178.123 175.900 -0.001 0.000 1.148 184 Y CA 2.436 60.535 58.100 -0.002 0.000 1.125 184 Y CB -0.540 37.901 38.460 -0.033 0.000 0.975 184 Y HN 0.360 nan 8.280 nan 0.000 0.492 185 D N 0.283 120.657 120.400 -0.043 0.000 2.144 185 D HA -0.198 4.442 4.640 -0.000 0.000 0.199 185 D C 2.366 178.597 176.300 -0.115 0.000 0.984 185 D CA 1.751 55.666 54.000 -0.141 0.000 0.834 185 D CB -0.372 40.410 40.800 -0.029 0.000 0.955 185 D HN 0.476 nan 8.370 nan 0.000 0.465 186 I N 0.553 121.091 120.570 -0.054 0.000 2.361 186 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 186 I C 2.139 178.228 176.117 -0.046 0.000 1.133 186 I CA 0.607 61.883 61.300 -0.041 0.000 1.413 186 I CB 0.073 38.059 38.000 -0.023 0.000 1.073 186 I HN -0.082 nan 8.210 nan 0.000 0.424 187 V N 1.141 121.013 119.914 -0.071 0.000 2.500 187 V HA -0.140 3.980 4.120 -0.000 0.000 0.243 187 V C 2.350 178.379 176.094 -0.108 0.000 1.039 187 V CA 1.251 63.514 62.300 -0.061 0.000 1.053 187 V CB -0.733 31.076 31.823 -0.024 0.000 0.695 187 V HN 0.461 nan 8.190 nan 0.000 0.463 188 R N 2.186 122.544 120.500 -0.236 0.000 2.241 188 R HA -0.057 4.283 4.340 -0.000 0.000 0.224 188 R C 0.903 177.133 176.300 -0.117 0.000 1.101 188 R CA 1.177 57.135 56.100 -0.237 0.000 0.995 188 R CB -1.092 28.945 30.300 -0.439 0.000 0.870 188 R HN 0.611 nan 8.270 nan 0.000 0.463 189 T N -1.950 112.553 114.554 -0.084 0.000 2.902 189 T HA 0.279 4.629 4.350 -0.000 0.000 0.283 189 T C 0.458 175.162 174.700 0.007 0.000 1.009 189 T CA -1.000 61.086 62.100 -0.023 0.000 1.051 189 T CB 2.472 71.330 68.868 -0.016 0.000 0.999 189 T HN 0.117 nan 8.240 nan 0.000 0.474 190 E N 0.463 120.686 120.200 0.038 0.000 2.170 190 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 190 E C 0.829 177.463 176.600 0.056 0.000 0.981 190 E CA 0.375 56.802 56.400 0.045 0.000 0.830 190 E CB 0.382 30.115 29.700 0.055 0.000 0.775 190 E HN 0.428 nan 8.360 nan 0.000 0.470 191 R N 0.760 121.307 120.500 0.078 0.000 2.686 191 R HA 0.450 4.790 4.340 -0.000 0.000 0.286 191 R C -1.502 174.851 176.300 0.089 0.000 0.969 191 R CA -0.563 55.590 56.100 0.089 0.000 0.898 191 R CB 1.618 31.991 30.300 0.122 0.000 1.183 191 R HN 0.009 nan 8.270 nan 0.000 0.456 192 L N 4.454 125.724 121.223 0.079 0.000 2.319 192 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 192 L C -1.358 175.573 176.870 0.103 0.000 1.005 192 L CA -0.803 54.080 54.840 0.073 0.000 0.828 192 L CB 1.701 43.784 42.059 0.040 0.000 1.227 192 L HN 0.366 nan 8.230 nan 0.000 0.415 193 V N 6.252 126.247 119.914 0.135 0.000 2.407 193 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 193 V C 0.004 176.203 176.094 0.174 0.000 1.018 193 V CA -0.307 62.101 62.300 0.180 0.000 0.842 193 V CB 1.728 33.727 31.823 0.293 0.000 0.996 193 V HN 0.795 nan 8.190 nan 0.000 0.426 194 M N 3.264 122.956 119.600 0.153 0.000 2.456 194 M HA 0.444 4.924 4.480 -0.000 0.000 0.324 194 M C -0.278 176.110 176.300 0.148 0.000 1.124 194 M CA -0.586 54.816 55.300 0.171 0.000 0.959 194 M CB 1.924 34.663 32.600 0.231 0.000 1.692 194 M HN 0.595 nan 8.290 nan 0.000 0.444 195 D N 1.632 122.140 120.400 0.180 0.000 2.400 195 D HA 0.028 4.668 4.640 -0.000 0.000 0.238 195 D C 0.537 176.921 176.300 0.141 0.000 1.157 195 D CA 0.255 54.343 54.000 0.147 0.000 0.889 195 D CB 1.215 42.135 40.800 0.200 0.000 1.199 195 D HN 0.641 nan 8.370 nan 0.000 0.436 196 L N 2.688 123.960 121.223 0.082 0.000 2.217 196 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 196 L C 1.675 178.665 176.870 0.200 0.000 1.107 196 L CA 0.889 55.812 54.840 0.138 0.000 0.783 196 L CB 0.060 42.150 42.059 0.051 0.000 0.919 196 L HN 0.426 nan 8.230 nan 0.000 0.442 197 D N -0.101 120.385 120.400 0.144 0.000 2.219 197 D HA -0.138 4.502 4.640 -0.000 0.000 0.205 197 D C 2.071 178.460 176.300 0.149 0.000 0.970 197 D CA 1.243 55.321 54.000 0.131 0.000 0.851 197 D CB 0.229 41.085 40.800 0.094 0.000 0.943 197 D HN 0.466 nan 8.370 nan 0.000 0.488 198 A N 0.337 123.260 122.820 0.172 0.000 1.897 198 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 198 A C 1.964 179.688 177.584 0.233 0.000 1.181 198 A CA 0.575 52.714 52.037 0.169 0.000 0.620 198 A CB -1.134 17.958 19.000 0.155 0.000 0.821 198 A HN 0.292 nan 8.150 nan 0.000 0.443 199 W N 0.905 122.284 121.300 0.132 0.000 2.632 199 W HA -0.059 4.601 4.660 0.000 0.000 0.248 199 W C 1.918 178.572 176.519 0.225 0.000 1.259 199 W CA 1.420 58.891 57.345 0.211 0.000 1.288 199 W CB 0.303 29.863 29.460 0.167 0.000 1.136 199 W HN 0.351 nan 8.180 nan 0.000 0.640 200 E N -0.568 119.770 120.200 0.231 0.000 2.045 200 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 200 E C 2.286 178.887 176.600 0.002 0.000 0.968 200 E CA 1.013 57.476 56.400 0.105 0.000 0.813 200 E CB -0.937 28.840 29.700 0.129 0.000 0.780 200 E HN 0.088 nan 8.360 nan 0.000 0.455 201 V N 1.573 121.516 119.914 0.049 0.000 2.453 201 V HA -0.258 3.862 4.120 -0.000 0.000 0.252 201 V C 2.260 178.359 176.094 0.008 0.000 1.068 201 V CA 2.039 64.355 62.300 0.027 0.000 1.070 201 V CB -0.558 31.297 31.823 0.054 0.000 0.664 201 V HN 0.279 nan 8.190 nan 0.000 0.461 202 F N 0.603 120.455 119.950 -0.163 0.000 2.186 202 F HA -0.126 4.401 4.527 -0.000 0.000 0.299 202 F C 2.339 177.950 175.800 -0.314 0.000 1.090 202 F CA 1.806 59.661 58.000 -0.242 0.000 1.307 202 F CB -0.411 38.384 39.000 -0.341 0.000 1.019 202 F HN 0.198 nan 8.300 nan 0.000 0.489 203 Q N 0.328 119.730 119.800 -0.663 0.000 2.167 203 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 203 Q C 1.822 177.568 176.000 -0.424 0.000 0.970 203 Q CA 1.123 56.497 55.803 -0.715 0.000 0.855 203 Q CB -0.655 27.780 28.738 -0.504 0.000 0.911 203 Q HN 0.498 nan 8.270 nan 0.000 0.438 204 N N 0.692 119.235 118.700 -0.262 0.000 2.409 204 N HA -0.080 4.660 4.740 -0.000 0.000 0.179 204 N C 1.307 176.724 175.510 -0.155 0.000 1.032 204 N CA 0.357 53.309 53.050 -0.163 0.000 0.898 204 N CB 0.014 38.446 38.487 -0.092 0.000 0.971 204 N HN 0.174 nan 8.380 nan 0.000 0.441 205 R N 0.560 120.951 120.500 -0.182 0.000 2.325 205 R HA 0.143 4.483 4.340 -0.000 0.000 0.214 205 R C 0.136 176.333 176.300 -0.171 0.000 0.961 205 R CA 0.201 56.227 56.100 -0.122 0.000 1.086 205 R CB 0.124 30.399 30.300 -0.041 0.000 1.037 205 R HN 0.031 nan 8.270 nan 0.000 0.493 206 I N -2.355 118.061 120.570 -0.256 0.000 3.814 206 I HA 0.519 4.689 4.170 -0.000 0.000 0.268 206 I C 0.697 176.708 176.117 -0.177 0.000 1.133 206 I CA -0.931 60.222 61.300 -0.245 0.000 1.236 206 I CB 0.863 38.619 38.000 -0.406 0.000 1.379 206 I HN 0.035 nan 8.210 nan 0.000 0.463 207 G N 0.000 108.707 108.800 -0.154 0.000 5.446 207 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 207 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 207 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 207 G HN 0.000 nan 8.290 nan 0.000 0.925