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 2z11_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWAFPERFEG RHVRLEPLAL AHLPAFLRHY DPEVYRFLSR APVAPTEEAL DATA SEQUENCE RAHLEGLLGE PGRVNWAILF GKEVAGRISV IAPEPEHAKL ELGTMLFKPF DATA SEQUENCE WGSPANKEAK XLLLRHAFEV LRAERVQFKV DLRNERSQRA LEALGAVREG DATA SEQUENCE VLRKNRRLPD GAFRDDVVYS VLKEEWPGVK ARLEARLY 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 0.000 176.354 176.300 0.091 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.040 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 W N 2.259 123.563 121.300 0.007 0.000 2.316 2 W HA 0.712 5.374 4.660 0.003 0.000 0.321 2 W C -0.061 176.422 176.519 -0.060 0.000 1.203 2 W CA -0.659 56.637 57.345 -0.082 0.000 1.214 2 W CB 1.220 30.580 29.460 -0.167 0.000 1.169 2 W HN 0.722 nan 8.180 nan 0.000 0.561 3 A N 4.012 126.896 122.820 0.105 0.000 2.305 3 A HA 0.818 5.140 4.320 0.003 0.000 0.322 3 A C -1.433 176.130 177.584 -0.035 0.000 1.187 3 A CA -0.388 51.710 52.037 0.101 0.000 0.825 3 A CB 0.522 19.571 19.000 0.082 0.000 1.164 3 A HN 0.430 nan 8.150 nan 0.000 0.498 4 F N 1.183 121.253 119.950 0.199 0.000 2.556 4 F HA 0.587 5.116 4.527 0.003 0.000 0.327 4 F C -1.965 173.841 175.800 0.012 0.000 1.059 4 F CA -1.958 56.108 58.000 0.110 0.000 0.953 4 F CB 1.564 40.806 39.000 0.403 0.000 1.227 4 F HN 0.347 nan 8.300 nan 0.000 0.478 5 P HA 0.215 nan 4.420 nan 0.000 0.275 5 P C -0.120 177.286 177.300 0.177 0.000 1.228 5 P CA -0.191 62.802 63.100 -0.178 0.000 0.786 5 P CB 0.834 32.051 31.700 -0.805 0.000 0.927 6 E N 0.883 121.168 120.200 0.141 0.000 2.158 6 E HA -0.044 4.308 4.350 0.003 0.000 0.191 6 E C 0.226 177.055 176.600 0.382 0.000 0.982 6 E CA 0.862 57.419 56.400 0.263 0.000 0.823 6 E CB 0.144 29.917 29.700 0.122 0.000 0.766 6 E HN 0.379 nan 8.360 nan 0.000 0.468 7 R N -0.277 120.309 120.500 0.143 0.000 2.744 7 R HA 0.513 4.855 4.340 0.003 0.000 0.279 7 R C -1.202 175.068 176.300 -0.049 0.000 0.977 7 R CA -0.574 55.620 56.100 0.156 0.000 0.906 7 R CB 1.578 31.947 30.300 0.115 0.000 1.197 7 R HN -0.122 nan 8.270 nan 0.000 0.463 8 F N 0.191 120.137 119.950 -0.007 0.000 2.576 8 F HA 0.313 4.841 4.527 0.002 0.000 0.313 8 F C -0.123 175.673 175.800 -0.008 0.000 1.078 8 F CA -0.831 57.137 58.000 -0.054 0.000 0.921 8 F CB 2.503 41.409 39.000 -0.157 0.000 1.232 8 F HN 0.389 nan 8.300 nan 0.000 0.459 9 E N 1.185 121.506 120.200 0.202 0.000 2.216 9 E HA 0.595 4.946 4.350 0.003 0.000 0.260 9 E C -0.451 176.223 176.600 0.124 0.000 0.880 9 E CA -0.366 56.111 56.400 0.129 0.000 0.765 9 E CB 1.324 31.070 29.700 0.077 0.000 1.174 9 E HN 0.722 nan 8.360 nan 0.000 0.417 10 G N 2.806 111.680 108.800 0.124 0.000 2.753 10 G HA2 0.192 4.154 3.960 0.003 0.000 0.285 10 G HA3 0.192 4.154 3.960 0.003 0.000 0.285 10 G C 0.292 175.250 174.900 0.096 0.000 1.344 10 G CA -0.527 44.656 45.100 0.139 0.000 1.050 10 G HN 0.579 nan 8.290 nan 0.000 0.532 11 R N -1.841 118.725 120.500 0.110 0.000 2.127 11 R HA 0.078 4.420 4.340 0.003 0.000 0.217 11 R C 1.625 177.835 176.300 -0.150 0.000 1.074 11 R CA 1.025 57.090 56.100 -0.058 0.000 0.991 11 R CB -0.131 30.109 30.300 -0.101 0.000 0.895 11 R HN 0.679 nan 8.270 nan 0.000 0.450 12 H N -0.786 118.404 119.070 0.200 0.000 2.615 12 H HA 0.149 4.706 4.556 0.002 0.000 0.275 12 H C 0.731 176.198 175.328 0.233 0.000 0.981 12 H CA 0.806 56.985 56.048 0.218 0.000 1.252 12 H CB 0.765 30.711 29.762 0.307 0.000 1.447 12 H HN 0.129 nan 8.280 nan 0.000 0.498 13 V N 0.113 120.219 119.914 0.321 0.000 3.126 13 V HA 0.661 4.783 4.120 0.003 0.000 0.314 13 V C -0.365 175.818 176.094 0.149 0.000 1.138 13 V CA -1.313 61.132 62.300 0.241 0.000 1.034 13 V CB 3.028 34.972 31.823 0.203 0.000 1.075 13 V HN 0.360 nan 8.190 nan 0.000 0.442 14 R N 1.326 121.900 120.500 0.123 0.000 2.795 14 R HA 0.871 5.213 4.340 0.003 0.000 0.275 14 R C -1.829 174.542 176.300 0.118 0.000 0.981 14 R CA -0.952 55.220 56.100 0.120 0.000 0.917 14 R CB 2.094 32.462 30.300 0.112 0.000 1.202 14 R HN 0.752 nan 8.270 nan 0.000 0.469 15 L N 1.315 122.632 121.223 0.157 0.000 2.354 15 L HA 0.597 4.939 4.340 0.003 0.000 0.269 15 L C -0.440 176.631 176.870 0.334 0.000 1.005 15 L CA -0.836 54.122 54.840 0.197 0.000 0.819 15 L CB 2.090 44.183 42.059 0.057 0.000 1.311 15 L HN 0.897 nan 8.230 nan 0.000 0.423 16 E N 1.419 121.855 120.200 0.394 0.000 2.413 16 E HA 0.511 4.863 4.350 0.003 0.000 0.277 16 E C -2.929 173.872 176.600 0.335 0.000 0.958 16 E CA -2.462 54.164 56.400 0.375 0.000 0.779 16 E CB 2.085 31.943 29.700 0.264 0.000 1.278 16 E HN 0.153 nan 8.360 nan 0.000 0.456 17 P HA -0.050 nan 4.420 nan 0.000 0.261 17 P C -0.549 176.789 177.300 0.064 0.000 1.183 17 P CA -0.173 62.888 63.100 -0.065 0.000 0.761 17 P CB 0.183 31.853 31.700 -0.049 0.000 0.785 18 L N 3.967 125.159 121.223 -0.051 0.000 2.453 18 L HA 0.443 4.784 4.340 0.003 0.000 0.272 18 L C 0.063 177.040 176.870 0.178 0.000 1.182 18 L CA 0.641 55.516 54.840 0.059 0.000 0.858 18 L CB -0.367 41.693 42.059 0.001 0.000 1.120 18 L HN 0.511 nan 8.230 nan 0.000 0.474 19 A N 4.325 127.411 122.820 0.443 0.000 2.583 19 A HA 0.482 4.803 4.320 0.003 0.000 0.289 19 A C 0.446 178.117 177.584 0.146 0.000 1.151 19 A CA -0.620 51.533 52.037 0.195 0.000 0.695 19 A CB 0.611 19.663 19.000 0.088 0.000 1.290 19 A HN 0.757 nan 8.150 nan 0.000 0.419 20 L N 0.262 121.508 121.223 0.038 0.000 2.191 20 L HA -0.133 4.209 4.340 0.003 0.000 0.212 20 L C 2.691 179.570 176.870 0.015 0.000 1.103 20 L CA 1.526 56.377 54.840 0.017 0.000 0.769 20 L CB -0.406 41.647 42.059 -0.010 0.000 0.908 20 L HN 0.884 nan 8.230 nan 0.000 0.438 21 A N -0.856 121.933 122.820 -0.052 0.000 2.178 21 A HA -0.199 4.122 4.320 0.003 0.000 0.218 21 A C 1.648 179.164 177.584 -0.114 0.000 1.157 21 A CA 1.175 53.146 52.037 -0.109 0.000 0.689 21 A CB -0.794 18.096 19.000 -0.184 0.000 0.787 21 A HN 0.503 nan 8.150 nan 0.000 0.465 22 H N -1.830 117.338 119.070 0.162 0.000 2.548 22 H HA 0.144 4.701 4.556 0.002 0.000 0.265 22 H C 1.681 177.244 175.328 0.393 0.000 0.969 22 H CA 0.324 56.539 56.048 0.278 0.000 1.155 22 H CB 0.180 30.160 29.762 0.363 0.000 1.394 22 H HN 0.391 nan 8.280 nan 0.000 0.570 23 L N 1.840 123.254 121.223 0.320 0.000 2.051 23 L HA -0.119 4.222 4.340 0.003 0.000 0.214 23 L C -0.916 176.140 176.870 0.311 0.000 1.076 23 L CA 1.845 56.849 54.840 0.274 0.000 0.758 23 L CB -0.858 41.256 42.059 0.092 0.000 0.890 23 L HN 0.123 nan 8.230 nan 0.000 0.433 24 P HA -0.210 nan 4.420 nan 0.000 0.216 24 P C 1.558 178.935 177.300 0.128 0.000 1.150 24 P CA 2.129 65.308 63.100 0.131 0.000 0.843 24 P CB -0.216 31.539 31.700 0.091 0.000 0.787 25 A N -1.669 121.283 122.820 0.219 0.000 1.933 25 A HA -0.173 4.148 4.320 0.003 0.000 0.218 25 A C 1.955 179.477 177.584 -0.103 0.000 1.175 25 A CA 1.392 53.505 52.037 0.127 0.000 0.628 25 A CB -1.785 17.393 19.000 0.297 0.000 0.814 25 A HN 0.114 nan 8.150 nan 0.000 0.444 26 F N 0.076 120.069 119.950 0.072 0.000 2.234 26 F HA -0.069 4.460 4.527 0.002 0.000 0.299 26 F C 2.021 177.818 175.800 -0.006 0.000 1.087 26 F CA 1.103 59.148 58.000 0.073 0.000 1.340 26 F CB -0.197 39.006 39.000 0.338 0.000 1.031 26 F HN 0.108 nan 8.300 nan 0.000 0.500 27 L N -0.754 120.562 121.223 0.156 0.000 2.240 27 L HA -0.064 4.277 4.340 0.003 0.000 0.211 27 L C 2.257 179.093 176.870 -0.056 0.000 1.106 27 L CA 0.940 55.813 54.840 0.055 0.000 0.793 27 L CB -0.532 41.548 42.059 0.035 0.000 0.927 27 L HN 0.026 nan 8.230 nan 0.000 0.446 28 R N -0.916 119.463 120.500 -0.202 0.000 2.193 28 R HA 0.020 4.362 4.340 0.003 0.000 0.213 28 R C 0.176 176.103 176.300 -0.622 0.000 1.055 28 R CA 0.586 56.432 56.100 -0.423 0.000 0.995 28 R CB 0.170 30.108 30.300 -0.604 0.000 0.893 28 R HN 0.396 nan 8.270 nan 0.000 0.459 29 H N -0.910 118.014 119.070 -0.242 0.000 2.379 29 H HA 0.082 4.640 4.556 0.002 0.000 0.229 29 H C -1.481 173.745 175.328 -0.171 0.000 1.423 29 H CA -0.656 55.218 56.048 -0.290 0.000 1.375 29 H CB -0.158 29.282 29.762 -0.536 0.000 1.592 29 H HN 0.055 nan 8.280 nan 0.000 0.507 30 Y N 2.231 122.525 120.300 -0.009 0.000 2.326 30 Y HA 0.354 4.906 4.550 0.002 0.000 0.337 30 Y C -0.582 175.367 175.900 0.081 0.000 1.023 30 Y CA -0.589 57.571 58.100 0.100 0.000 1.143 30 Y CB 0.834 39.330 38.460 0.058 0.000 1.183 30 Y HN 0.285 nan 8.280 nan 0.000 0.485 31 D N 7.829 127.737 120.400 -0.821 0.000 2.890 31 D HA 0.286 4.928 4.640 0.003 0.000 0.233 31 D C -2.463 173.460 176.300 -0.629 0.000 1.306 31 D CA -2.164 51.459 54.000 -0.628 0.000 0.929 31 D CB 2.617 43.205 40.800 -0.353 0.000 1.512 31 D HN 0.267 nan 8.370 nan 0.000 0.568 32 P HA -0.153 nan 4.420 nan 0.000 0.216 32 P C 1.043 178.286 177.300 -0.096 0.000 1.150 32 P CA 1.062 64.057 63.100 -0.175 0.000 0.843 32 P CB 0.372 32.037 31.700 -0.058 0.000 0.787 33 E N -0.367 119.750 120.200 -0.139 0.000 2.204 33 E HA -0.140 4.211 4.350 0.003 0.000 0.195 33 E C 1.647 178.244 176.600 -0.005 0.000 0.990 33 E CA 0.783 57.129 56.400 -0.089 0.000 0.821 33 E CB -0.302 29.365 29.700 -0.054 0.000 0.750 33 E HN -0.011 nan 8.360 nan 0.000 0.477 34 V N 0.200 120.074 119.914 -0.067 0.000 2.626 34 V HA -0.212 3.909 4.120 0.003 0.000 0.252 34 V C 1.165 177.149 176.094 -0.182 0.000 1.067 34 V CA 1.583 63.852 62.300 -0.053 0.000 1.081 34 V CB -0.408 31.253 31.823 -0.270 0.000 0.686 34 V HN 0.393 nan 8.190 nan 0.000 0.468 35 Y N -0.212 120.092 120.300 0.007 0.000 2.444 35 Y HA 0.148 4.699 4.550 0.002 0.000 0.249 35 Y C 2.344 178.210 175.900 -0.056 0.000 1.134 35 Y CA 0.002 58.105 58.100 0.005 0.000 1.261 35 Y CB -0.191 38.264 38.460 -0.008 0.000 1.143 35 Y HN 0.205 nan 8.280 nan 0.000 0.523 36 R N -0.142 120.311 120.500 -0.077 0.000 2.159 36 R HA -0.146 4.196 4.340 0.003 0.000 0.237 36 R C 0.116 176.186 176.300 -0.384 0.000 1.131 36 R CA 1.705 57.611 56.100 -0.324 0.000 0.982 36 R CB -0.789 29.135 30.300 -0.626 0.000 0.868 36 R HN 0.195 nan 8.270 nan 0.000 0.453 37 F N 1.202 121.225 119.950 0.122 0.000 2.750 37 F HA 0.454 4.982 4.527 0.003 0.000 0.297 37 F C -0.030 175.839 175.800 0.114 0.000 1.138 37 F CA -0.622 57.438 58.000 0.101 0.000 1.346 37 F CB 0.413 39.457 39.000 0.074 0.000 0.965 37 F HN -0.129 nan 8.300 nan 0.000 0.514 38 L N 0.008 121.374 121.223 0.239 0.000 2.362 38 L HA 0.483 4.824 4.340 0.003 0.000 0.271 38 L C 0.484 177.481 176.870 0.212 0.000 1.002 38 L CA -1.029 53.955 54.840 0.241 0.000 0.818 38 L CB 2.127 44.361 42.059 0.293 0.000 1.298 38 L HN 0.082 nan 8.230 nan 0.000 0.420 39 S N 1.790 117.605 115.700 0.192 0.000 2.593 39 S HA 0.335 4.806 4.470 0.003 0.000 0.269 39 S C 0.535 175.246 174.600 0.185 0.000 1.334 39 S CA -0.517 57.774 58.200 0.152 0.000 1.015 39 S CB 0.852 64.125 63.200 0.121 0.000 0.912 39 S HN 0.716 nan 8.310 nan 0.000 0.541 40 R N -0.626 119.959 120.500 0.142 0.000 3.525 40 R HA -0.165 4.176 4.340 0.003 0.000 0.276 40 R C 0.408 176.858 176.300 0.250 0.000 1.116 40 R CA 0.529 56.724 56.100 0.159 0.000 0.745 40 R CB -2.680 27.706 30.300 0.142 0.000 1.185 40 R HN 0.949 nan 8.270 nan 0.000 0.454 41 A N 1.336 124.255 122.820 0.165 0.000 2.483 41 A HA 0.353 4.674 4.320 0.003 0.000 0.238 41 A C -1.692 175.863 177.584 -0.049 0.000 1.070 41 A CA -0.879 51.203 52.037 0.076 0.000 0.770 41 A CB 0.060 19.118 19.000 0.097 0.000 1.008 41 A HN -0.024 nan 8.150 nan 0.000 0.497 42 P HA 0.022 nan 4.420 nan 0.000 0.261 42 P C 1.002 178.219 177.300 -0.139 0.000 1.173 42 P CA 0.368 63.313 63.100 -0.258 0.000 0.760 42 P CB 0.372 31.779 31.700 -0.490 0.000 0.783 43 V N 1.111 120.966 119.914 -0.099 0.000 3.380 43 V HA 0.359 4.480 4.120 0.003 0.000 0.268 43 V C 0.600 176.642 176.094 -0.086 0.000 1.168 43 V CA 1.181 63.441 62.300 -0.067 0.000 1.156 43 V CB -1.142 30.652 31.823 -0.048 0.000 0.785 43 V HN 0.581 nan 8.190 nan 0.000 0.487 44 A N 0.337 123.062 122.820 -0.158 0.000 2.605 44 A HA 0.705 5.027 4.320 0.003 0.000 0.294 44 A C -3.043 174.310 177.584 -0.385 0.000 1.062 44 A CA -0.827 51.099 52.037 -0.185 0.000 0.682 44 A CB 0.894 19.813 19.000 -0.135 0.000 1.278 44 A HN 0.032 nan 8.150 nan 0.000 0.410 45 P HA 0.133 nan 4.420 nan 0.000 0.238 45 P C 0.059 177.112 177.300 -0.412 0.000 1.714 45 P CA 0.663 63.335 63.100 -0.714 0.000 0.908 45 P CB -0.778 30.748 31.700 -0.289 0.000 1.893 46 T N -4.260 110.080 114.554 -0.357 0.000 2.916 46 T HA 0.261 4.612 4.350 0.003 0.000 0.292 46 T C 1.052 175.648 174.700 -0.173 0.000 1.055 46 T CA -0.782 61.195 62.100 -0.205 0.000 1.009 46 T CB 2.384 71.163 68.868 -0.149 0.000 1.118 46 T HN 0.021 nan 8.240 nan 0.000 0.497 47 E N 0.408 120.543 120.200 -0.108 0.000 2.110 47 E HA -0.203 4.149 4.350 0.003 0.000 0.193 47 E C 1.416 177.972 176.600 -0.073 0.000 0.988 47 E CA 1.521 57.878 56.400 -0.073 0.000 0.804 47 E CB -0.051 29.622 29.700 -0.045 0.000 0.745 47 E HN 0.761 nan 8.360 nan 0.000 0.458 48 E N 0.561 120.716 120.200 -0.076 0.000 2.051 48 E HA -0.153 4.199 4.350 0.003 0.000 0.192 48 E C 1.908 178.462 176.600 -0.076 0.000 0.991 48 E CA 1.433 57.794 56.400 -0.066 0.000 0.799 48 E CB -0.304 29.360 29.700 -0.059 0.000 0.748 48 E HN 0.414 nan 8.360 nan 0.000 0.449 49 A N 0.431 123.187 122.820 -0.107 0.000 1.898 49 A HA -0.120 4.202 4.320 0.003 0.000 0.216 49 A C 2.205 179.723 177.584 -0.110 0.000 1.181 49 A CA 1.090 53.057 52.037 -0.116 0.000 0.620 49 A CB -0.660 18.239 19.000 -0.168 0.000 0.819 49 A HN 0.186 nan 8.150 nan 0.000 0.442 50 L N -1.017 120.125 121.223 -0.134 0.000 2.093 50 L HA -0.145 4.196 4.340 0.003 0.000 0.208 50 L C 2.762 179.602 176.870 -0.050 0.000 1.085 50 L CA 1.608 56.399 54.840 -0.081 0.000 0.755 50 L CB -0.383 41.654 42.059 -0.037 0.000 0.904 50 L HN 0.462 nan 8.230 nan 0.000 0.435 51 R N 0.269 120.734 120.500 -0.059 0.000 2.081 51 R HA -0.196 4.146 4.340 0.003 0.000 0.235 51 R C 2.291 178.553 176.300 -0.063 0.000 1.131 51 R CA 1.487 57.548 56.100 -0.065 0.000 0.960 51 R CB -0.238 30.032 30.300 -0.050 0.000 0.856 51 R HN 0.343 nan 8.270 nan 0.000 0.436 52 A N 0.020 122.813 122.820 -0.045 0.000 1.902 52 A HA -0.236 4.086 4.320 0.003 0.000 0.217 52 A C 1.974 179.543 177.584 -0.026 0.000 1.181 52 A CA 1.847 53.862 52.037 -0.036 0.000 0.623 52 A CB -0.896 18.087 19.000 -0.028 0.000 0.818 52 A HN 0.666 nan 8.150 nan 0.000 0.443 53 H N -0.690 118.324 119.070 -0.094 0.000 2.319 53 H HA -0.117 4.441 4.556 0.002 0.000 0.299 53 H C 1.803 177.076 175.328 -0.092 0.000 1.092 53 H CA 1.897 57.904 56.048 -0.069 0.000 1.302 53 H CB -0.240 29.482 29.762 -0.067 0.000 1.373 53 H HN 0.310 nan 8.280 nan 0.000 0.497 54 L N 1.046 122.163 121.223 -0.177 0.000 2.017 54 L HA -0.126 4.215 4.340 0.003 0.000 0.208 54 L C 1.970 178.710 176.870 -0.217 0.000 1.073 54 L CA 2.012 56.664 54.840 -0.314 0.000 0.745 54 L CB -0.768 41.043 42.059 -0.412 0.000 0.894 54 L HN 0.426 nan 8.230 nan 0.000 0.432 55 E N -0.702 119.409 120.200 -0.149 0.000 2.160 55 E HA -0.171 4.180 4.350 0.003 0.000 0.195 55 E C 2.054 178.586 176.600 -0.112 0.000 0.991 55 E CA 0.914 57.249 56.400 -0.107 0.000 0.810 55 E CB -0.479 29.175 29.700 -0.076 0.000 0.742 55 E HN 0.706 nan 8.360 nan 0.000 0.466 56 G N 1.201 109.918 108.800 -0.139 0.000 2.402 56 G HA2 -0.213 3.749 3.960 0.003 0.000 0.216 56 G HA3 -0.213 3.749 3.960 0.003 0.000 0.216 56 G C 1.567 176.380 174.900 -0.146 0.000 1.162 56 G CA 0.339 45.363 45.100 -0.127 0.000 0.777 56 G HN 0.079 nan 8.290 nan 0.000 0.539 57 L N -0.059 121.034 121.223 -0.217 0.000 2.012 57 L HA -0.039 4.302 4.340 0.003 0.000 0.210 57 L C 2.876 179.680 176.870 -0.111 0.000 1.073 57 L CA 0.792 55.534 54.840 -0.163 0.000 0.748 57 L CB -0.462 41.495 42.059 -0.170 0.000 0.891 57 L HN 0.181 nan 8.230 nan 0.000 0.431 58 L N -0.604 120.553 121.223 -0.110 0.000 2.217 58 L HA -0.061 4.280 4.340 0.003 0.000 0.211 58 L C 2.329 179.152 176.870 -0.078 0.000 1.107 58 L CA 1.022 55.808 54.840 -0.091 0.000 0.783 58 L CB -0.725 41.288 42.059 -0.077 0.000 0.919 58 L HN 0.308 nan 8.230 nan 0.000 0.442 59 G N -1.000 107.756 108.800 -0.073 0.000 2.986 59 G HA2 -0.064 3.898 3.960 0.003 0.000 0.213 59 G HA3 -0.064 3.898 3.960 0.003 0.000 0.213 59 G C 0.509 175.380 174.900 -0.048 0.000 1.156 59 G CA -0.348 44.718 45.100 -0.056 0.000 0.763 59 G HN 0.287 nan 8.290 nan 0.000 0.547 60 E N 1.660 121.829 120.200 -0.051 0.000 2.417 60 E HA 0.154 4.506 4.350 0.003 0.000 0.261 60 E C -2.173 174.408 176.600 -0.032 0.000 1.000 60 E CA -1.676 54.702 56.400 -0.037 0.000 0.919 60 E CB 0.684 30.364 29.700 -0.034 0.000 0.955 60 E HN 0.014 nan 8.360 nan 0.000 0.455 61 P HA 0.018 nan 4.420 nan 0.000 0.262 61 P C 0.424 177.715 177.300 -0.015 0.000 1.182 61 P CA 1.075 64.164 63.100 -0.018 0.000 0.761 61 P CB 0.686 32.379 31.700 -0.013 0.000 0.795 62 G N 2.421 111.213 108.800 -0.013 0.000 2.284 62 G HA2 -0.340 3.622 3.960 0.003 0.000 0.261 62 G HA3 -0.340 3.622 3.960 0.003 0.000 0.261 62 G C 0.516 175.410 174.900 -0.010 0.000 0.997 62 G CA 0.100 45.200 45.100 -0.001 0.000 0.621 62 G HN 0.705 nan 8.290 nan 0.000 0.534 63 R N 0.361 120.840 120.500 -0.035 0.000 2.442 63 R HA 0.464 4.805 4.340 0.003 0.000 0.291 63 R C -0.321 175.903 176.300 -0.127 0.000 1.069 63 R CA 0.022 56.085 56.100 -0.062 0.000 1.022 63 R CB 0.540 30.806 30.300 -0.056 0.000 0.976 63 R HN 0.136 nan 8.270 nan 0.000 0.443 64 V N 5.320 125.117 119.914 -0.196 0.000 2.487 64 V HA 0.377 4.499 4.120 0.003 0.000 0.298 64 V C -0.434 175.355 176.094 -0.508 0.000 1.028 64 V CA -0.948 61.103 62.300 -0.415 0.000 0.860 64 V CB 1.743 33.234 31.823 -0.553 0.000 0.991 64 V HN 0.845 nan 8.190 nan 0.000 0.427 65 N N 3.248 121.590 118.700 -0.597 0.000 2.272 65 N HA 0.529 5.270 4.740 0.003 0.000 0.305 65 N C -1.540 173.678 175.510 -0.487 0.000 1.103 65 N CA -0.545 52.299 53.050 -0.342 0.000 0.791 65 N CB 2.764 41.166 38.487 -0.143 0.000 1.356 65 N HN 0.590 nan 8.380 nan 0.000 0.486 66 W N 0.280 121.552 121.300 -0.047 0.000 2.819 66 W HA 0.528 5.189 4.660 0.002 0.000 0.337 66 W C -0.361 176.102 176.519 -0.094 0.000 1.077 66 W CA -0.816 56.506 57.345 -0.039 0.000 1.226 66 W CB 1.948 31.394 29.460 -0.023 0.000 1.419 66 W HN 0.401 nan 8.180 nan 0.000 0.502 67 A N 3.302 126.144 122.820 0.036 0.000 2.354 67 A HA 0.649 4.971 4.320 0.003 0.000 0.269 67 A C -0.554 177.013 177.584 -0.028 0.000 1.109 67 A CA -0.371 51.561 52.037 -0.175 0.000 0.800 67 A CB 0.468 19.032 19.000 -0.727 0.000 1.045 67 A HN 0.567 nan 8.150 nan 0.000 0.489 68 I N 2.899 123.419 120.570 -0.083 0.000 2.312 68 I HA 0.221 4.393 4.170 0.003 0.000 0.290 68 I C -0.610 175.472 176.117 -0.057 0.000 1.008 68 I CA -0.028 61.234 61.300 -0.064 0.000 1.226 68 I CB 0.974 38.893 38.000 -0.135 0.000 1.371 68 I HN 0.456 nan 8.210 nan 0.000 0.468 69 L N 6.743 127.984 121.223 0.031 0.000 2.272 69 L HA 0.424 4.766 4.340 0.003 0.000 0.289 69 L C -0.817 176.133 176.870 0.134 0.000 1.032 69 L CA -0.449 54.430 54.840 0.066 0.000 0.810 69 L CB 1.146 43.264 42.059 0.097 0.000 1.205 69 L HN 0.465 nan 8.230 nan 0.000 0.422 70 F N 3.357 123.265 119.950 -0.070 0.000 2.434 70 F HA 0.664 5.193 4.527 0.003 0.000 0.355 70 F C 0.747 176.591 175.800 0.072 0.000 1.115 70 F CA 0.162 58.161 58.000 -0.001 0.000 1.010 70 F CB 0.930 39.902 39.000 -0.046 0.000 1.234 70 F HN 0.702 nan 8.300 nan 0.000 0.439 71 G N 5.910 114.532 108.800 -0.297 0.000 2.531 71 G HA2 -0.327 3.635 3.960 0.003 0.000 0.274 71 G HA3 -0.327 3.635 3.960 0.003 0.000 0.274 71 G C 0.603 175.482 174.900 -0.035 0.000 1.159 71 G CA 0.310 45.278 45.100 -0.221 0.000 0.969 71 G HN 0.649 nan 8.290 nan 0.000 0.554 72 K N 1.347 121.761 120.400 0.024 0.000 2.372 72 K HA 0.264 4.586 4.320 0.003 0.000 0.200 72 K C 0.555 177.226 176.600 0.118 0.000 1.022 72 K CA 0.212 56.539 56.287 0.067 0.000 1.125 72 K CB 0.527 33.064 32.500 0.061 0.000 0.855 72 K HN 0.532 nan 8.250 nan 0.000 0.524 73 E N 0.565 120.855 120.200 0.151 0.000 2.235 73 E HA 0.259 4.611 4.350 0.003 0.000 0.265 73 E C -0.941 175.710 176.600 0.085 0.000 0.940 73 E CA -0.772 55.743 56.400 0.191 0.000 0.819 73 E CB 2.439 32.353 29.700 0.357 0.000 1.206 73 E HN -0.199 nan 8.360 nan 0.000 0.409 74 V N 2.309 122.288 119.914 0.108 0.000 2.432 74 V HA 0.148 4.270 4.120 0.003 0.000 0.271 74 V C 0.667 176.626 176.094 -0.226 0.000 1.046 74 V CA 0.350 62.669 62.300 0.031 0.000 0.945 74 V CB 0.909 32.853 31.823 0.201 0.000 0.992 74 V HN 0.899 nan 8.190 nan 0.000 0.471 75 A N 3.868 126.351 122.820 -0.561 0.000 2.147 75 A HA 0.654 4.975 4.320 0.003 0.000 0.211 75 A C 1.141 178.241 177.584 -0.807 0.000 1.160 75 A CA 0.945 52.286 52.037 -1.158 0.000 0.781 75 A CB 0.004 18.369 19.000 -1.058 0.000 0.842 75 A HN 1.327 nan 8.150 nan 0.000 0.475 76 G N -0.889 107.465 108.800 -0.743 0.000 2.373 76 G HA2 0.445 4.406 3.960 0.003 0.000 0.250 76 G HA3 0.445 4.406 3.960 0.003 0.000 0.250 76 G C -1.292 173.338 174.900 -0.450 0.000 1.304 76 G CA -0.249 44.266 45.100 -0.975 0.000 0.948 76 G HN 1.015 nan 8.290 nan 0.000 0.474 77 R N -1.180 119.156 120.500 -0.274 0.000 2.764 77 R HA 0.867 5.209 4.340 0.003 0.000 0.270 77 R C -1.261 175.024 176.300 -0.024 0.000 1.014 77 R CA -0.833 55.226 56.100 -0.067 0.000 0.904 77 R CB 1.502 31.849 30.300 0.078 0.000 1.236 77 R HN 1.182 nan 8.270 nan 0.000 0.466 78 I N 0.314 120.917 120.570 0.055 0.000 2.730 78 I HA 0.674 4.846 4.170 0.003 0.000 0.298 78 I C -1.300 174.923 176.117 0.178 0.000 1.089 78 I CA -0.516 60.821 61.300 0.061 0.000 1.041 78 I CB 2.539 40.521 38.000 -0.029 0.000 1.235 78 I HN 0.828 nan 8.210 nan 0.000 0.423 79 S N 5.125 120.898 115.700 0.122 0.000 2.538 79 S HA 0.519 4.990 4.470 0.003 0.000 0.288 79 S C -1.046 173.595 174.600 0.068 0.000 1.108 79 S CA -0.570 57.701 58.200 0.118 0.000 0.971 79 S CB 2.091 65.323 63.200 0.053 0.000 1.041 79 S HN 0.383 nan 8.310 nan 0.000 0.483 80 V N 3.933 123.884 119.914 0.063 0.000 2.383 80 V HA 0.451 4.572 4.120 0.003 0.000 0.275 80 V C -0.459 175.619 176.094 -0.027 0.000 1.036 80 V CA -0.313 61.968 62.300 -0.032 0.000 0.889 80 V CB 0.657 32.362 31.823 -0.197 0.000 0.985 80 V HN 0.733 nan 8.190 nan 0.000 0.459 81 I N 3.938 124.501 120.570 -0.012 0.000 2.441 81 I HA 0.561 4.733 4.170 0.003 0.000 0.295 81 I C 0.826 176.956 176.117 0.021 0.000 0.994 81 I CA -0.883 60.418 61.300 0.001 0.000 1.144 81 I CB 1.687 39.689 38.000 0.003 0.000 1.314 81 I HN 0.758 nan 8.210 nan 0.000 0.445 82 A N 5.654 128.488 122.820 0.023 0.000 2.560 82 A HA -0.123 4.198 4.320 0.003 0.000 0.299 82 A C -2.251 175.363 177.584 0.049 0.000 1.484 82 A CA -0.343 51.711 52.037 0.028 0.000 0.749 82 A CB -1.941 17.072 19.000 0.021 0.000 1.072 82 A HN 0.500 nan 8.150 nan 0.000 0.426 83 P HA 0.302 nan 4.420 nan 0.000 0.271 83 P C -0.278 176.986 177.300 -0.060 0.000 1.216 83 P CA 0.424 63.609 63.100 0.142 0.000 0.771 83 P CB 0.673 32.587 31.700 0.357 0.000 0.864 84 E N 4.260 124.355 120.200 -0.176 0.000 2.675 84 E HA 0.190 4.541 4.350 0.003 0.000 0.236 84 E C -1.954 174.315 176.600 -0.552 0.000 1.059 84 E CA -1.811 54.435 56.400 -0.258 0.000 0.775 84 E CB 1.211 30.897 29.700 -0.024 0.000 1.356 84 E HN 0.295 nan 8.360 nan 0.000 0.403 85 P HA -0.245 nan 4.420 nan 0.000 0.216 85 P C 1.110 178.102 177.300 -0.514 0.000 1.154 85 P CA 1.157 63.499 63.100 -1.263 0.000 0.865 85 P CB 0.377 31.378 31.700 -1.164 0.000 0.789 86 E N -1.452 118.500 120.200 -0.414 0.000 2.160 86 E HA -0.183 4.169 4.350 0.003 0.000 0.195 86 E C 1.317 177.677 176.600 -0.401 0.000 0.991 86 E CA 1.223 57.394 56.400 -0.383 0.000 0.810 86 E CB -0.722 28.696 29.700 -0.471 0.000 0.742 86 E HN 0.521 nan 8.360 nan 0.000 0.466 87 H N -0.683 118.336 119.070 -0.084 0.000 2.542 87 H HA 0.411 4.968 4.556 0.003 0.000 0.283 87 H C 0.384 175.744 175.328 0.052 0.000 1.059 87 H CA 0.272 56.314 56.048 -0.011 0.000 1.162 87 H CB 0.358 30.114 29.762 -0.010 0.000 1.539 87 H HN 0.035 nan 8.280 nan 0.000 0.543 88 A N 2.007 124.915 122.820 0.146 0.000 2.596 88 A HA -0.262 4.060 4.320 0.003 0.000 0.300 88 A C 0.645 178.458 177.584 0.382 0.000 1.495 88 A CA 1.527 53.780 52.037 0.361 0.000 0.769 88 A CB -1.916 17.259 19.000 0.291 0.000 1.047 88 A HN 0.689 nan 8.150 nan 0.000 0.436 89 K N -1.274 119.333 120.400 0.345 0.000 2.495 89 K HA 0.901 5.223 4.320 0.003 0.000 0.268 89 K C -0.677 176.083 176.600 0.266 0.000 1.008 89 K CA -0.601 55.843 56.287 0.260 0.000 0.882 89 K CB 1.564 34.158 32.500 0.156 0.000 1.443 89 K HN 1.204 nan 8.250 nan 0.000 0.447 90 L N -2.813 118.503 121.223 0.156 0.000 2.838 90 L HA 0.591 4.932 4.340 0.003 0.000 0.266 90 L C -1.438 175.419 176.870 -0.021 0.000 1.040 90 L CA -0.774 54.139 54.840 0.121 0.000 0.906 90 L CB 1.688 43.887 42.059 0.233 0.000 1.501 90 L HN 0.902 nan 8.230 nan 0.000 0.407 91 E N 0.439 120.612 120.200 -0.046 0.000 2.227 91 E HA 0.747 5.099 4.350 0.003 0.000 0.268 91 E C -1.945 174.541 176.600 -0.189 0.000 0.907 91 E CA -0.846 55.471 56.400 -0.140 0.000 0.786 91 E CB 2.242 31.907 29.700 -0.058 0.000 1.191 91 E HN 0.710 nan 8.360 nan 0.000 0.411 92 L N 2.444 123.451 121.223 -0.359 0.000 2.381 92 L HA 0.817 5.159 4.340 0.003 0.000 0.268 92 L C -0.725 176.102 176.870 -0.073 0.000 0.997 92 L CA -0.208 54.477 54.840 -0.258 0.000 0.818 92 L CB 2.123 43.940 42.059 -0.402 0.000 1.310 92 L HN 0.620 nan 8.230 nan 0.000 0.416 93 G N 0.823 109.642 108.800 0.032 0.000 2.706 93 G HA2 0.638 4.599 3.960 0.003 0.000 0.297 93 G HA3 0.638 4.599 3.960 0.003 0.000 0.297 93 G C -1.307 173.637 174.900 0.072 0.000 1.403 93 G CA 0.004 45.163 45.100 0.099 0.000 0.954 93 G HN 0.726 nan 8.290 nan 0.000 0.500 94 T N -1.165 113.423 114.554 0.056 0.000 2.901 94 T HA 0.820 5.172 4.350 0.003 0.000 0.293 94 T C -0.483 174.207 174.700 -0.016 0.000 1.084 94 T CA -0.867 61.234 62.100 0.002 0.000 1.008 94 T CB 2.264 71.105 68.868 -0.046 0.000 1.170 94 T HN 0.758 nan 8.240 nan 0.000 0.509 95 M N 2.732 122.294 119.600 -0.062 0.000 2.277 95 M HA 0.469 4.951 4.480 0.003 0.000 0.282 95 M C -2.332 173.825 176.300 -0.238 0.000 1.074 95 M CA -0.908 54.334 55.300 -0.098 0.000 0.954 95 M CB 1.633 34.207 32.600 -0.044 0.000 1.672 95 M HN 0.533 nan 8.290 nan 0.000 0.471 96 L N 4.445 125.577 121.223 -0.152 0.000 2.346 96 L HA 0.602 4.944 4.340 0.003 0.000 0.274 96 L C -0.750 176.136 176.870 0.027 0.000 1.007 96 L CA -0.431 54.312 54.840 -0.162 0.000 0.818 96 L CB 1.810 43.884 42.059 0.024 0.000 1.284 96 L HN 0.628 nan 8.230 nan 0.000 0.424 97 F N 1.385 121.400 119.950 0.109 0.000 2.459 97 F HA 0.135 4.664 4.527 0.003 0.000 0.346 97 F C 1.534 177.249 175.800 -0.142 0.000 1.128 97 F CA -0.373 57.631 58.000 0.007 0.000 1.268 97 F CB 0.196 39.221 39.000 0.042 0.000 1.161 97 F HN 0.457 nan 8.300 nan 0.000 0.583 98 K N 3.023 123.200 120.400 -0.371 0.000 2.052 98 K HA -0.186 4.136 4.320 0.003 0.000 0.215 98 K C -0.868 175.395 176.600 -0.562 0.000 1.053 98 K CA 1.977 57.684 56.287 -0.965 0.000 0.934 98 K CB -1.353 30.669 32.500 -0.796 0.000 0.717 98 K HN 0.359 nan 8.250 nan 0.000 0.450 99 P HA -0.119 nan 4.420 nan 0.000 0.221 99 P C 0.391 177.307 177.300 -0.639 0.000 1.145 99 P CA 1.185 63.935 63.100 -0.582 0.000 0.795 99 P CB -0.003 31.210 31.700 -0.810 0.000 0.775 100 F N -4.266 115.633 119.950 -0.084 0.000 2.727 100 F HA 0.183 4.711 4.527 0.002 0.000 0.302 100 F C 0.910 176.721 175.800 0.018 0.000 1.097 100 F CA -0.782 57.163 58.000 -0.091 0.000 1.330 100 F CB -0.650 38.256 39.000 -0.155 0.000 1.084 100 F HN -0.188 nan 8.300 nan 0.000 0.578 101 W N 1.295 122.547 121.300 -0.081 0.000 2.231 101 W HA 0.386 5.048 4.660 0.003 0.000 0.341 101 W C 1.469 177.917 176.519 -0.119 0.000 1.298 101 W CA 0.615 57.902 57.345 -0.098 0.000 1.266 101 W CB -0.282 29.128 29.460 -0.083 0.000 1.172 101 W HN 0.325 nan 8.180 nan 0.000 0.568 102 G N 1.112 109.931 108.800 0.031 0.000 2.284 102 G HA2 -0.328 3.633 3.960 0.003 0.000 0.247 102 G HA3 -0.328 3.633 3.960 0.003 0.000 0.247 102 G C 0.624 175.474 174.900 -0.082 0.000 1.012 102 G CA 0.488 45.571 45.100 -0.029 0.000 0.618 102 G HN 0.876 nan 8.290 nan 0.000 0.521 103 S N 0.585 116.213 115.700 -0.121 0.000 2.641 103 S HA 0.600 5.071 4.470 0.003 0.000 0.261 103 S C -1.085 173.350 174.600 -0.276 0.000 1.257 103 S CA -0.156 57.906 58.200 -0.230 0.000 0.983 103 S CB 1.527 64.422 63.200 -0.508 0.000 0.990 103 S HN 0.046 nan 8.310 nan 0.000 0.572 104 P HA 0.325 nan 4.420 nan 0.000 0.249 104 P C 1.113 178.247 177.300 -0.277 0.000 1.229 104 P CA 0.477 63.377 63.100 -0.334 0.000 0.788 104 P CB -0.238 31.125 31.700 -0.562 0.000 1.072 105 A N 0.950 123.557 122.820 -0.356 0.000 1.892 105 A HA -0.303 4.019 4.320 0.003 0.000 0.218 105 A C 2.308 179.783 177.584 -0.181 0.000 1.188 105 A CA 2.415 54.296 52.037 -0.261 0.000 0.631 105 A CB -1.618 17.141 19.000 -0.402 0.000 0.822 105 A HN 0.204 nan 8.150 nan 0.000 0.447 106 N N -0.501 118.081 118.700 -0.197 0.000 2.106 106 N HA -0.136 4.605 4.740 0.003 0.000 0.188 106 N C 1.670 177.091 175.510 -0.148 0.000 1.029 106 N CA 1.997 54.943 53.050 -0.173 0.000 0.848 106 N CB -0.247 38.121 38.487 -0.199 0.000 1.007 106 N HN 0.535 nan 8.380 nan 0.000 0.423 107 K N 0.069 120.373 120.400 -0.159 0.000 2.057 107 K HA -0.142 4.179 4.320 0.003 0.000 0.207 107 K C 1.927 178.477 176.600 -0.084 0.000 1.049 107 K CA 1.270 57.479 56.287 -0.130 0.000 0.931 107 K CB -0.145 32.258 32.500 -0.162 0.000 0.714 107 K HN 0.366 nan 8.250 nan 0.000 0.440 108 E N 0.532 120.685 120.200 -0.078 0.000 2.152 108 E HA -0.128 4.223 4.350 0.003 0.000 0.192 108 E C 1.880 178.459 176.600 -0.035 0.000 0.983 108 E CA 0.696 57.099 56.400 0.005 0.000 0.818 108 E CB 0.058 29.824 29.700 0.109 0.000 0.758 108 E HN 0.313 nan 8.360 nan 0.000 0.467 109 A N 1.378 124.143 122.820 -0.091 0.000 1.877 109 A HA -0.140 4.181 4.320 0.003 0.000 0.216 109 A C 1.331 178.796 177.584 -0.199 0.000 1.186 109 A CA 1.026 52.960 52.037 -0.173 0.000 0.620 109 A CB -0.261 18.645 19.000 -0.156 0.000 0.822 109 A HN 0.086 nan 8.150 nan 0.000 0.443 113 L N 0.850 121.746 121.223 -0.545 0.000 2.072 113 L HA -0.051 4.290 4.340 0.003 0.000 0.205 113 L C 2.415 179.109 176.870 -0.293 0.000 1.079 113 L CA 1.932 56.477 54.840 -0.492 0.000 0.752 113 L CB -0.719 41.049 42.059 -0.486 0.000 0.906 113 L HN 0.305 nan 8.230 nan 0.000 0.436 114 L N -0.702 120.337 121.223 -0.308 0.000 2.042 114 L HA -0.260 4.081 4.340 0.003 0.000 0.210 114 L C 2.776 179.196 176.870 -0.750 0.000 1.076 114 L CA 1.304 55.827 54.840 -0.530 0.000 0.749 114 L CB -0.526 41.302 42.059 -0.385 0.000 0.893 114 L HN 0.273 nan 8.230 nan 0.000 0.432 115 R N -0.633 119.608 120.500 -0.431 0.000 2.073 115 R HA -0.245 4.096 4.340 0.003 0.000 0.234 115 R C 2.443 178.672 176.300 -0.119 0.000 1.134 115 R CA 1.892 57.891 56.100 -0.167 0.000 0.952 115 R CB -0.310 30.137 30.300 0.244 0.000 0.850 115 R HN 0.369 nan 8.270 nan 0.000 0.433 116 H N -0.081 118.924 119.070 -0.108 0.000 2.321 116 H HA -0.002 4.556 4.556 0.003 0.000 0.300 116 H C 1.757 176.913 175.328 -0.286 0.000 1.087 116 H CA 2.110 58.108 56.048 -0.083 0.000 1.319 116 H CB -0.196 29.647 29.762 0.136 0.000 1.379 116 H HN 0.370 nan 8.280 nan 0.000 0.501 117 A N -0.031 122.568 122.820 -0.368 0.000 1.865 117 A HA -0.145 4.177 4.320 0.003 0.000 0.217 117 A C 2.134 179.287 177.584 -0.717 0.000 1.191 117 A CA 1.794 53.447 52.037 -0.640 0.000 0.623 117 A CB -1.037 17.519 19.000 -0.739 0.000 0.826 117 A HN 0.449 nan 8.150 nan 0.000 0.444 118 F N -0.112 119.525 119.950 -0.521 0.000 2.149 118 F HA 0.025 4.553 4.527 0.002 0.000 0.294 118 F C 2.511 178.138 175.800 -0.289 0.000 1.095 118 F CA 1.451 59.185 58.000 -0.443 0.000 1.276 118 F CB -0.578 37.995 39.000 -0.711 0.000 1.023 118 F HN 0.290 nan 8.300 nan 0.000 0.480 119 E N -0.370 119.789 120.200 -0.067 0.000 2.170 119 E HA -0.057 4.295 4.350 0.003 0.000 0.191 119 E C 2.121 178.650 176.600 -0.118 0.000 0.981 119 E CA 1.095 57.493 56.400 -0.003 0.000 0.830 119 E CB -0.012 29.752 29.700 0.107 0.000 0.775 119 E HN 0.202 nan 8.360 nan 0.000 0.470 120 V N 0.760 120.500 119.914 -0.290 0.000 2.627 120 V HA -0.054 4.068 4.120 0.003 0.000 0.239 120 V C 2.020 177.822 176.094 -0.487 0.000 1.077 120 V CA 0.669 62.740 62.300 -0.382 0.000 1.103 120 V CB -0.162 31.338 31.823 -0.537 0.000 0.802 120 V HN 0.171 nan 8.190 nan 0.000 0.482 121 L N -0.444 120.329 121.223 -0.751 0.000 2.478 121 L HA 0.152 4.494 4.340 0.003 0.000 0.223 121 L C 0.997 177.558 176.870 -0.516 0.000 1.140 121 L CA 0.385 54.724 54.840 -0.835 0.000 0.842 121 L CB -0.369 40.776 42.059 -1.524 0.000 0.953 121 L HN 0.343 nan 8.230 nan 0.000 0.452 122 R N -0.242 120.052 120.500 -0.343 0.000 3.422 122 R HA -0.157 4.185 4.340 0.003 0.000 0.267 122 R C 0.362 176.629 176.300 -0.054 0.000 1.074 122 R CA 0.242 56.270 56.100 -0.119 0.000 0.718 122 R CB -1.987 28.288 30.300 -0.042 0.000 1.157 122 R HN 0.376 nan 8.270 nan 0.000 0.440 123 A N 0.755 123.461 122.820 -0.190 0.000 2.425 123 A HA 0.157 4.479 4.320 0.003 0.000 0.242 123 A C 1.271 178.968 177.584 0.188 0.000 1.077 123 A CA 0.388 52.412 52.037 -0.022 0.000 0.781 123 A CB 0.508 19.358 19.000 -0.250 0.000 1.020 123 A HN 0.430 nan 8.150 nan 0.000 0.494 124 E N 0.405 120.745 120.200 0.234 0.000 2.216 124 E HA 0.033 4.385 4.350 0.003 0.000 0.192 124 E C 0.742 177.543 176.600 0.335 0.000 0.973 124 E CA 0.822 57.379 56.400 0.262 0.000 0.851 124 E CB 0.169 29.980 29.700 0.185 0.000 0.804 124 E HN 0.595 nan 8.360 nan 0.000 0.477 125 R N -0.006 120.657 120.500 0.272 0.000 2.574 125 R HA 0.511 4.853 4.340 0.003 0.000 0.288 125 R C -1.817 174.558 176.300 0.124 0.000 1.004 125 R CA -0.652 55.594 56.100 0.244 0.000 0.895 125 R CB 1.781 32.179 30.300 0.163 0.000 1.191 125 R HN -0.017 nan 8.270 nan 0.000 0.444 126 V N 5.172 125.163 119.914 0.129 0.000 2.487 126 V HA 0.308 4.430 4.120 0.003 0.000 0.298 126 V C -0.374 175.664 176.094 -0.092 0.000 1.028 126 V CA -0.632 61.608 62.300 -0.099 0.000 0.860 126 V CB 1.608 33.271 31.823 -0.266 0.000 0.991 126 V HN 0.850 nan 8.190 nan 0.000 0.427 127 Q N 3.996 123.677 119.800 -0.198 0.000 2.378 127 Q HA 0.822 5.164 4.340 0.003 0.000 0.276 127 Q C -1.818 173.977 176.000 -0.342 0.000 1.083 127 Q CA -0.706 55.042 55.803 -0.092 0.000 0.856 127 Q CB 2.580 31.338 28.738 0.033 0.000 1.383 127 Q HN 0.474 nan 8.270 nan 0.000 0.458 128 F N -0.492 119.531 119.950 0.122 0.000 2.588 128 F HA 0.546 5.074 4.527 0.002 0.000 0.310 128 F C -0.422 175.461 175.800 0.138 0.000 1.082 128 F CA -0.955 57.104 58.000 0.099 0.000 0.929 128 F CB 2.593 41.626 39.000 0.055 0.000 1.254 128 F HN 0.349 nan 8.300 nan 0.000 0.455 129 K N 2.319 122.886 120.400 0.279 0.000 2.463 129 K HA 0.737 5.059 4.320 0.003 0.000 0.255 129 K C -1.599 175.111 176.600 0.184 0.000 0.942 129 K CA -0.743 55.670 56.287 0.210 0.000 0.814 129 K CB 2.733 35.317 32.500 0.140 0.000 1.122 129 K HN 0.371 nan 8.250 nan 0.000 0.425 130 V N 1.955 121.974 119.914 0.175 0.000 2.656 130 V HA 0.133 4.254 4.120 0.003 0.000 0.307 130 V C -0.193 175.939 176.094 0.063 0.000 1.051 130 V CA -1.013 61.348 62.300 0.101 0.000 0.893 130 V CB 1.953 33.818 31.823 0.071 0.000 0.999 130 V HN 0.751 nan 8.190 nan 0.000 0.426 131 D N 2.169 122.584 120.400 0.025 0.000 2.455 131 D HA -0.010 4.631 4.640 0.003 0.000 0.241 131 D C 0.889 177.135 176.300 -0.090 0.000 1.138 131 D CA -0.106 53.899 54.000 0.008 0.000 0.877 131 D CB 1.502 42.336 40.800 0.057 0.000 1.187 131 D HN 0.479 nan 8.370 nan 0.000 0.451 132 L N 5.115 126.318 121.223 -0.033 0.000 2.191 132 L HA -0.128 4.213 4.340 0.003 0.000 0.212 132 L C 2.046 178.848 176.870 -0.113 0.000 1.103 132 L CA 1.612 56.424 54.840 -0.047 0.000 0.769 132 L CB -0.152 41.904 42.059 -0.004 0.000 0.908 132 L HN 0.405 nan 8.230 nan 0.000 0.438 133 R N -0.864 119.537 120.500 -0.165 0.000 2.299 133 R HA 0.040 4.382 4.340 0.003 0.000 0.197 133 R C 0.482 176.410 176.300 -0.619 0.000 0.971 133 R CA 0.202 56.173 56.100 -0.214 0.000 1.030 133 R CB -0.389 29.924 30.300 0.022 0.000 0.932 133 R HN 0.239 nan 8.270 nan 0.000 0.477 134 N N 1.747 119.912 118.700 -0.891 0.000 2.807 134 N HA -0.013 4.729 4.740 0.003 0.000 0.259 134 N C 0.009 175.255 175.510 -0.440 0.000 1.149 134 N CA 0.129 52.541 53.050 -1.063 0.000 1.042 134 N CB 0.733 38.620 38.487 -1.000 0.000 1.367 134 N HN 0.087 nan 8.380 nan 0.000 0.516 135 E N 1.180 121.200 120.200 -0.300 0.000 2.150 135 E HA -0.095 4.257 4.350 0.003 0.000 0.193 135 E C 1.721 178.221 176.600 -0.167 0.000 0.985 135 E CA 0.680 56.977 56.400 -0.172 0.000 0.814 135 E CB 0.213 29.849 29.700 -0.106 0.000 0.752 135 E HN 0.501 nan 8.360 nan 0.000 0.466 136 R N 0.198 120.589 120.500 -0.183 0.000 2.082 136 R HA -0.144 4.197 4.340 0.003 0.000 0.234 136 R C 2.154 178.299 176.300 -0.258 0.000 1.136 136 R CA 1.952 57.926 56.100 -0.210 0.000 0.935 136 R CB -0.302 29.844 30.300 -0.258 0.000 0.842 136 R HN 0.045 nan 8.270 nan 0.000 0.430 137 S N 0.677 116.210 115.700 -0.279 0.000 2.399 137 S HA -0.164 4.308 4.470 0.003 0.000 0.231 137 S C 1.840 176.260 174.600 -0.301 0.000 1.022 137 S CA 1.357 59.384 58.200 -0.289 0.000 0.983 137 S CB -0.126 62.930 63.200 -0.239 0.000 0.803 137 S HN 0.443 nan 8.310 nan 0.000 0.480 138 Q N 0.502 120.164 119.800 -0.229 0.000 2.079 138 Q HA -0.021 4.321 4.340 0.003 0.000 0.200 138 Q C 2.441 178.317 176.000 -0.205 0.000 0.974 138 Q CA 1.029 56.722 55.803 -0.183 0.000 0.840 138 Q CB -0.121 28.607 28.738 -0.017 0.000 0.898 138 Q HN 0.425 nan 8.270 nan 0.000 0.430 139 R N 0.135 120.532 120.500 -0.172 0.000 2.081 139 R HA -0.095 4.246 4.340 0.003 0.000 0.235 139 R C 2.303 178.481 176.300 -0.203 0.000 1.131 139 R CA 1.117 57.126 56.100 -0.151 0.000 0.960 139 R CB -0.347 29.877 30.300 -0.126 0.000 0.856 139 R HN 0.208 nan 8.270 nan 0.000 0.436 140 A N 1.148 123.815 122.820 -0.255 0.000 1.908 140 A HA -0.147 4.175 4.320 0.003 0.000 0.218 140 A C 2.150 179.527 177.584 -0.346 0.000 1.181 140 A CA 1.216 53.084 52.037 -0.281 0.000 0.627 140 A CB -0.529 18.286 19.000 -0.308 0.000 0.818 140 A HN 0.196 nan 8.150 nan 0.000 0.445 141 L N -1.214 119.717 121.223 -0.487 0.000 2.093 141 L HA -0.168 4.173 4.340 0.003 0.000 0.208 141 L C 2.561 179.177 176.870 -0.423 0.000 1.085 141 L CA 1.495 55.942 54.840 -0.655 0.000 0.755 141 L CB -0.408 40.935 42.059 -1.193 0.000 0.904 141 L HN 0.435 nan 8.230 nan 0.000 0.435 142 E N -0.103 119.922 120.200 -0.292 0.000 2.106 142 E HA -0.171 4.181 4.350 0.003 0.000 0.192 142 E C 2.269 178.805 176.600 -0.106 0.000 0.984 142 E CA 1.098 57.438 56.400 -0.100 0.000 0.806 142 E CB -0.085 29.599 29.700 -0.026 0.000 0.750 142 E HN 0.462 nan 8.360 nan 0.000 0.458 143 A N 0.671 123.405 122.820 -0.143 0.000 1.930 143 A HA -0.137 4.185 4.320 0.003 0.000 0.217 143 A C 2.098 179.609 177.584 -0.122 0.000 1.175 143 A CA 0.915 52.879 52.037 -0.122 0.000 0.627 143 A CB -0.473 18.446 19.000 -0.135 0.000 0.815 143 A HN 0.296 nan 8.150 nan 0.000 0.443 144 L N -1.061 120.066 121.223 -0.160 0.000 2.362 144 L HA 0.154 4.495 4.340 0.003 0.000 0.219 144 L C 1.533 178.360 176.870 -0.072 0.000 1.134 144 L CA 1.767 56.529 54.840 -0.130 0.000 0.807 144 L CB -0.096 41.845 42.059 -0.197 0.000 0.927 144 L HN 0.690 nan 8.230 nan 0.000 0.447 145 G N -1.817 106.944 108.800 -0.065 0.000 2.176 145 G HA2 -0.216 3.746 3.960 0.003 0.000 0.232 145 G HA3 -0.216 3.746 3.960 0.003 0.000 0.232 145 G C 0.510 175.432 174.900 0.036 0.000 0.986 145 G CA 0.105 45.196 45.100 -0.015 0.000 0.643 145 G HN 0.849 nan 8.290 nan 0.000 0.522 146 A N -0.151 122.685 122.820 0.026 0.000 2.483 146 A HA 0.575 4.897 4.320 0.003 0.000 0.238 146 A C 0.732 178.464 177.584 0.247 0.000 1.070 146 A CA 0.666 52.786 52.037 0.139 0.000 0.770 146 A CB 0.676 19.683 19.000 0.011 0.000 1.008 146 A HN 1.195 nan 8.150 nan 0.000 0.497 147 V N 3.530 123.594 119.914 0.250 0.000 2.432 147 V HA 0.249 4.370 4.120 0.003 0.000 0.275 147 V C 0.926 177.075 176.094 0.092 0.000 1.043 147 V CA -0.413 61.984 62.300 0.162 0.000 0.925 147 V CB 1.080 32.962 31.823 0.099 0.000 0.985 147 V HN 0.905 nan 8.190 nan 0.000 0.466 148 R N 3.650 124.096 120.500 -0.091 0.000 2.242 148 R HA 0.176 4.517 4.340 0.003 0.000 0.334 148 R C 0.712 176.856 176.300 -0.261 0.000 1.071 148 R CA -0.047 55.743 56.100 -0.517 0.000 0.922 148 R CB 0.451 30.468 30.300 -0.471 0.000 1.023 148 R HN 0.802 nan 8.270 nan 0.000 0.458 149 E N 2.451 122.515 120.200 -0.227 0.000 2.318 149 E HA 0.139 4.491 4.350 0.003 0.000 0.193 149 E C 0.565 177.101 176.600 -0.106 0.000 0.998 149 E CA 0.432 56.767 56.400 -0.108 0.000 0.859 149 E CB 0.634 30.307 29.700 -0.045 0.000 0.812 149 E HN 0.898 nan 8.360 nan 0.000 0.492 150 G N -0.116 108.596 108.800 -0.147 0.000 2.359 150 G HA2 0.100 4.061 3.960 0.003 0.000 0.293 150 G HA3 0.100 4.061 3.960 0.003 0.000 0.293 150 G C -1.681 173.163 174.900 -0.093 0.000 1.300 150 G CA -0.940 44.099 45.100 -0.102 0.000 0.888 150 G HN -0.045 nan 8.290 nan 0.000 0.541 151 V N 0.951 120.831 119.914 -0.057 0.000 2.378 151 V HA 0.467 4.588 4.120 0.003 0.000 0.288 151 V C 0.387 176.472 176.094 -0.014 0.000 1.016 151 V CA -0.560 61.719 62.300 -0.034 0.000 0.840 151 V CB 1.303 33.108 31.823 -0.029 0.000 0.994 151 V HN 0.622 nan 8.190 nan 0.000 0.431 152 L N 6.201 127.425 121.223 0.001 0.000 2.363 152 L HA 0.392 4.733 4.340 0.003 0.000 0.286 152 L C 0.745 177.625 176.870 0.016 0.000 1.106 152 L CA -0.171 54.675 54.840 0.010 0.000 0.859 152 L CB -0.031 42.042 42.059 0.025 0.000 1.223 152 L HN 0.580 nan 8.230 nan 0.000 0.446 153 R N 5.178 125.679 120.500 0.002 0.000 2.442 153 R HA 0.128 4.470 4.340 0.003 0.000 0.291 153 R C 0.220 176.517 176.300 -0.004 0.000 1.069 153 R CA -0.625 55.474 56.100 -0.000 0.000 1.022 153 R CB 0.278 30.567 30.300 -0.019 0.000 0.976 153 R HN 0.352 nan 8.270 nan 0.000 0.443 154 K N 1.179 121.595 120.400 0.026 0.000 3.096 154 K HA -0.246 4.075 4.320 0.003 0.000 0.266 154 K C -0.036 176.628 176.600 0.107 0.000 1.043 154 K CA 0.774 57.088 56.287 0.046 0.000 0.758 154 K CB -1.534 30.837 32.500 -0.215 0.000 1.260 154 K HN 0.677 nan 8.250 nan 0.000 0.481 155 N N 1.217 119.987 118.700 0.118 0.000 2.494 155 N HA -0.061 4.681 4.740 0.003 0.000 0.182 155 N C 0.229 175.828 175.510 0.149 0.000 1.076 155 N CA 0.698 53.814 53.050 0.110 0.000 0.908 155 N CB 0.394 38.929 38.487 0.080 0.000 0.967 155 N HN 0.584 nan 8.380 nan 0.000 0.449 156 R N -1.293 119.327 120.500 0.200 0.000 2.668 156 R HA 0.413 4.755 4.340 0.003 0.000 0.272 156 R C -1.344 175.057 176.300 0.168 0.000 1.019 156 R CA -0.985 55.217 56.100 0.171 0.000 0.894 156 R CB 1.237 31.611 30.300 0.122 0.000 1.228 156 R HN -0.100 nan 8.270 nan 0.000 0.460 157 R N 3.087 123.611 120.500 0.041 0.000 2.460 157 R HA 0.460 4.801 4.340 0.003 0.000 0.303 157 R C -0.590 175.621 176.300 -0.149 0.000 0.968 157 R CA -0.610 55.345 56.100 -0.241 0.000 0.889 157 R CB 1.187 31.225 30.300 -0.436 0.000 1.123 157 R HN 0.651 nan 8.270 nan 0.000 0.455 158 L N 5.449 126.569 121.223 -0.171 0.000 2.468 158 L HA 0.339 4.680 4.340 0.003 0.000 0.254 158 L C -1.476 175.334 176.870 -0.100 0.000 1.171 158 L CA -2.159 52.632 54.840 -0.083 0.000 0.809 158 L CB 0.917 42.947 42.059 -0.048 0.000 1.155 158 L HN 0.575 nan 8.230 nan 0.000 0.473 159 P HA -0.155 nan 4.420 nan 0.000 0.218 159 P C 0.563 177.829 177.300 -0.057 0.000 1.148 159 P CA 1.017 64.089 63.100 -0.048 0.000 0.822 159 P CB 0.014 31.700 31.700 -0.023 0.000 0.784 160 D N -1.985 118.381 120.400 -0.057 0.000 2.363 160 D HA 0.058 4.699 4.640 0.003 0.000 0.220 160 D C 1.441 177.695 176.300 -0.078 0.000 0.994 160 D CA 0.885 54.855 54.000 -0.050 0.000 0.890 160 D CB -0.893 39.889 40.800 -0.030 0.000 0.906 160 D HN 0.230 nan 8.370 nan 0.000 0.530 161 G N -0.891 107.825 108.800 -0.141 0.000 2.179 161 G HA2 -0.107 3.854 3.960 0.003 0.000 0.220 161 G HA3 -0.107 3.854 3.960 0.003 0.000 0.220 161 G C 0.467 175.163 174.900 -0.340 0.000 0.990 161 G CA 0.063 45.028 45.100 -0.225 0.000 0.646 161 G HN 0.796 nan 8.290 nan 0.000 0.517 162 A N -0.298 122.389 122.820 -0.222 0.000 2.304 162 A HA 0.797 5.119 4.320 0.003 0.000 0.271 162 A C -0.262 177.157 177.584 -0.274 0.000 1.091 162 A CA -0.051 51.902 52.037 -0.141 0.000 0.812 162 A CB 0.445 19.439 19.000 -0.010 0.000 1.056 162 A HN 0.626 nan 8.150 nan 0.000 0.489 163 F N 0.613 120.591 119.950 0.046 0.000 2.458 163 F HA 0.620 5.148 4.527 0.003 0.000 0.330 163 F C 0.795 176.631 175.800 0.059 0.000 1.082 163 F CA -0.403 57.626 58.000 0.049 0.000 0.995 163 F CB 1.615 40.638 39.000 0.039 0.000 1.170 163 F HN 0.392 nan 8.300 nan 0.000 0.478 164 R N 0.981 121.632 120.500 0.253 0.000 2.803 164 R HA 0.408 4.750 4.340 0.003 0.000 0.276 164 R C -1.434 174.961 176.300 0.159 0.000 0.978 164 R CA -1.052 55.158 56.100 0.183 0.000 0.939 164 R CB 1.608 32.007 30.300 0.166 0.000 1.179 164 R HN 0.525 nan 8.270 nan 0.000 0.472 165 D N 0.773 121.242 120.400 0.115 0.000 2.168 165 D HA 0.262 4.904 4.640 0.003 0.000 0.246 165 D C -0.713 175.631 176.300 0.073 0.000 1.050 165 D CA -0.191 53.857 54.000 0.080 0.000 0.857 165 D CB 1.524 42.355 40.800 0.051 0.000 1.169 165 D HN 0.145 nan 8.370 nan 0.000 0.453 166 D N 0.793 121.233 120.400 0.066 0.000 2.256 166 D HA 0.245 4.886 4.640 0.003 0.000 0.240 166 D C -0.288 176.041 176.300 0.047 0.000 1.062 166 D CA -0.422 53.619 54.000 0.069 0.000 0.832 166 D CB 2.046 42.894 40.800 0.080 0.000 1.135 166 D HN -0.047 nan 8.370 nan 0.000 0.484 167 V N 2.777 122.726 119.914 0.058 0.000 2.461 167 V HA 0.209 4.330 4.120 0.003 0.000 0.275 167 V C 0.428 176.557 176.094 0.059 0.000 1.047 167 V CA -0.620 61.690 62.300 0.017 0.000 0.955 167 V CB 1.663 33.511 31.823 0.042 0.000 0.988 167 V HN 0.235 nan 8.190 nan 0.000 0.471 168 V N 6.214 126.106 119.914 -0.036 0.000 2.394 168 V HA 0.475 4.596 4.120 0.003 0.000 0.282 168 V C -0.730 175.332 176.094 -0.054 0.000 1.031 168 V CA -0.496 61.827 62.300 0.038 0.000 0.881 168 V CB 1.114 32.953 31.823 0.026 0.000 0.982 168 V HN 0.740 nan 8.190 nan 0.000 0.451 169 Y N 2.305 122.687 120.300 0.137 0.000 2.562 169 Y HA 0.744 5.295 4.550 0.003 0.000 0.343 169 Y C 0.461 176.516 175.900 0.259 0.000 1.025 169 Y CA -0.509 57.691 58.100 0.167 0.000 1.082 169 Y CB 2.478 41.028 38.460 0.151 0.000 1.264 169 Y HN 0.689 nan 8.280 nan 0.000 0.478 170 S N -0.078 115.868 115.700 0.410 0.000 2.570 170 S HA 0.840 5.311 4.470 0.003 0.000 0.270 170 S C -2.023 172.789 174.600 0.354 0.000 1.149 170 S CA -0.833 57.583 58.200 0.360 0.000 0.837 170 S CB 1.589 64.918 63.200 0.215 0.000 1.124 170 S HN 0.363 nan 8.310 nan 0.000 0.465 171 V N 2.169 122.316 119.914 0.387 0.000 2.531 171 V HA 0.479 4.601 4.120 0.003 0.000 0.301 171 V C -0.483 175.815 176.094 0.340 0.000 1.034 171 V CA -0.655 61.856 62.300 0.352 0.000 0.865 171 V CB 1.370 33.488 31.823 0.492 0.000 0.995 171 V HN 0.892 nan 8.190 nan 0.000 0.424 172 L N 3.218 124.540 121.223 0.164 0.000 2.416 172 L HA 0.484 4.826 4.340 0.003 0.000 0.262 172 L C 1.619 178.426 176.870 -0.105 0.000 1.093 172 L CA -0.547 54.370 54.840 0.130 0.000 0.801 172 L CB 0.939 43.051 42.059 0.088 0.000 1.191 172 L HN 0.639 nan 8.230 nan 0.000 0.459 173 K N 0.664 121.047 120.400 -0.029 0.000 2.103 173 K HA -0.182 4.139 4.320 0.003 0.000 0.207 173 K C 1.412 177.920 176.600 -0.153 0.000 1.048 173 K CA 1.704 57.854 56.287 -0.227 0.000 0.930 173 K CB 0.238 32.798 32.500 0.100 0.000 0.716 173 K HN 0.570 nan 8.250 nan 0.000 0.444 174 E N 0.427 120.595 120.200 -0.053 0.000 2.338 174 E HA -0.135 4.217 4.350 0.003 0.000 0.197 174 E C 1.087 177.653 176.600 -0.058 0.000 1.007 174 E CA 1.047 57.427 56.400 -0.034 0.000 0.849 174 E CB 0.130 29.826 29.700 -0.007 0.000 0.774 174 E HN 0.451 nan 8.360 nan 0.000 0.506 175 E N -0.443 119.710 120.200 -0.079 0.000 2.415 175 E HA -0.022 4.330 4.350 0.003 0.000 0.197 175 E C 1.280 177.827 176.600 -0.087 0.000 1.007 175 E CA -0.215 56.148 56.400 -0.063 0.000 0.890 175 E CB -0.143 29.552 29.700 -0.010 0.000 0.891 175 E HN 0.386 nan 8.360 nan 0.000 0.496 176 W N 2.952 124.003 121.300 -0.416 0.000 2.321 176 W HA -0.125 4.536 4.660 0.002 0.000 0.306 176 W C -1.328 175.080 176.519 -0.185 0.000 1.217 176 W CA 1.211 58.289 57.345 -0.445 0.000 1.257 176 W CB -0.948 27.964 29.460 -0.914 0.000 1.145 176 W HN 0.042 nan 8.180 nan 0.000 0.509 177 P HA -0.159 nan 4.420 nan 0.000 0.215 177 P C 1.849 178.883 177.300 -0.444 0.000 1.157 177 P CA 3.184 65.957 63.100 -0.545 0.000 0.874 177 P CB -0.813 30.732 31.700 -0.258 0.000 0.790 178 G N -0.512 108.120 108.800 -0.279 0.000 2.421 178 G HA2 -0.223 3.739 3.960 0.003 0.000 0.216 178 G HA3 -0.223 3.739 3.960 0.003 0.000 0.216 178 G C 1.660 176.431 174.900 -0.216 0.000 1.171 178 G CA 0.683 45.663 45.100 -0.199 0.000 0.775 178 G HN 0.152 nan 8.290 nan 0.000 0.543 179 V N 0.898 120.683 119.914 -0.214 0.000 2.343 179 V HA -0.161 3.960 4.120 0.003 0.000 0.247 179 V C 2.700 178.618 176.094 -0.294 0.000 1.051 179 V CA 2.256 64.471 62.300 -0.141 0.000 1.036 179 V CB -0.359 31.511 31.823 0.078 0.000 0.654 179 V HN 0.451 nan 8.190 nan 0.000 0.451 180 K N 0.322 120.267 120.400 -0.758 0.000 2.063 180 K HA -0.209 4.112 4.320 0.003 0.000 0.208 180 K C 2.181 178.554 176.600 -0.379 0.000 1.048 180 K CA 1.703 57.446 56.287 -0.907 0.000 0.928 180 K CB -0.329 31.209 32.500 -1.604 0.000 0.713 180 K HN 0.423 nan 8.250 nan 0.000 0.442 181 A N 1.430 124.057 122.820 -0.322 0.000 1.902 181 A HA -0.169 4.153 4.320 0.003 0.000 0.217 181 A C 2.097 179.608 177.584 -0.121 0.000 1.181 181 A CA 1.570 53.502 52.037 -0.174 0.000 0.623 181 A CB -0.440 18.468 19.000 -0.153 0.000 0.818 181 A HN 0.368 nan 8.150 nan 0.000 0.443 182 R N -0.571 119.852 120.500 -0.128 0.000 2.092 182 R HA 0.046 4.388 4.340 0.003 0.000 0.231 182 R C 2.000 178.244 176.300 -0.093 0.000 1.119 182 R CA 1.249 57.291 56.100 -0.096 0.000 0.970 182 R CB -0.435 29.812 30.300 -0.089 0.000 0.864 182 R HN 0.498 nan 8.270 nan 0.000 0.440 183 L N 0.515 121.683 121.223 -0.091 0.000 2.056 183 L HA -0.151 4.191 4.340 0.003 0.000 0.207 183 L C 2.115 178.919 176.870 -0.111 0.000 1.078 183 L CA 1.393 56.184 54.840 -0.081 0.000 0.749 183 L CB -0.301 41.755 42.059 -0.005 0.000 0.901 183 L HN 0.245 nan 8.230 nan 0.000 0.433 184 E N 0.131 120.312 120.200 -0.032 0.000 2.106 184 E HA -0.192 4.160 4.350 0.003 0.000 0.192 184 E C 2.311 178.909 176.600 -0.004 0.000 0.984 184 E CA 1.021 57.466 56.400 0.075 0.000 0.806 184 E CB -0.163 29.663 29.700 0.210 0.000 0.750 184 E HN 0.482 nan 8.360 nan 0.000 0.458 185 A N 1.684 124.487 122.820 -0.029 0.000 1.908 185 A HA -0.213 4.108 4.320 0.003 0.000 0.218 185 A C 2.047 179.589 177.584 -0.069 0.000 1.181 185 A CA 1.433 53.452 52.037 -0.031 0.000 0.627 185 A CB -0.383 18.592 19.000 -0.041 0.000 0.818 185 A HN 0.100 nan 8.150 nan 0.000 0.445 186 R N -1.094 119.332 120.500 -0.123 0.000 2.240 186 R HA 0.250 4.592 4.340 0.003 0.000 0.203 186 R C 1.522 177.687 176.300 -0.225 0.000 1.011 186 R CA 0.665 56.677 56.100 -0.148 0.000 1.007 186 R CB -0.150 30.061 30.300 -0.148 0.000 0.911 186 R HN 0.472 nan 8.270 nan 0.000 0.468 187 L N -0.959 120.029 121.223 -0.393 0.000 2.470 187 L HA 0.178 4.519 4.340 0.003 0.000 0.219 187 L C -0.004 176.551 176.870 -0.526 0.000 1.071 187 L CA 0.312 54.767 54.840 -0.642 0.000 0.850 187 L CB 0.275 41.627 42.059 -1.177 0.000 1.040 187 L HN 0.010 nan 8.230 nan 0.000 0.475 188 Y N 0.000 120.366 120.300 0.111 0.000 2.660 188 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 188 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 188 Y CB 0.000 38.498 38.460 0.064 0.000 1.050 188 Y HN 0.000 nan 8.280 nan 0.000 0.758