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 1ou0_1_B DATA FIRST_RESID 14 DATA SEQUENCE EERSLAAIDS XIDPDISGPX RHIVVKAIHA AGDFAIAPLI RYSDGFFKSX DATA SEQUENCE LAKLKEGCTI ICDSEXVRAG IYSRPVLERN RVVCYLNDVR SKEXADVNGI DATA SEQUENCE TRSAAGIRIA XQDHRNSVIV IGNAPTALLE AXRXIEENGW YDIPIVGIPV DATA SEQUENCE GFINASKAKE GLVSSHIEYI SVEGHRGGSP IAASIVNGFG RFL 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.612 176.600 0.020 0.000 1.382 14 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 14 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 15 E N -0.519 119.705 120.200 0.039 0.000 2.000 15 E HA 0.419 4.768 4.350 -0.002 0.000 0.219 15 E C -0.374 176.260 176.600 0.056 0.000 1.483 15 E CA -0.534 55.897 56.400 0.052 0.000 0.979 15 E CB 0.132 29.876 29.700 0.073 0.000 1.735 15 E HN -0.081 nan 8.360 nan 0.000 0.555 16 R N 0.003 120.540 120.500 0.062 0.000 2.280 16 R HA 0.142 4.481 4.340 -0.002 0.000 0.207 16 R C 1.647 178.002 176.300 0.091 0.000 1.043 16 R CA 0.913 57.049 56.100 0.060 0.000 1.006 16 R CB -0.525 29.807 30.300 0.054 0.000 0.885 16 R HN 0.301 nan 8.270 nan 0.000 0.467 17 S N 1.853 117.628 115.700 0.125 0.000 2.356 17 S HA -0.147 4.322 4.470 -0.002 0.000 0.223 17 S C 1.923 176.639 174.600 0.193 0.000 1.032 17 S CA 1.043 59.364 58.200 0.201 0.000 1.005 17 S CB -0.286 63.048 63.200 0.224 0.000 0.867 17 S HN 0.180 nan 8.310 nan 0.000 0.449 18 L N 1.953 123.251 121.223 0.126 0.000 2.013 18 L HA -0.180 4.159 4.340 -0.002 0.000 0.212 18 L C 2.404 179.311 176.870 0.062 0.000 1.073 18 L CA 2.093 56.980 54.840 0.078 0.000 0.753 18 L CB -0.952 41.121 42.059 0.024 0.000 0.890 18 L HN 0.274 nan 8.230 nan 0.000 0.432 19 A N -0.728 122.120 122.820 0.047 0.000 1.902 19 A HA -0.139 4.180 4.320 -0.002 0.000 0.217 19 A C 2.447 180.030 177.584 -0.003 0.000 1.181 19 A CA 1.986 54.034 52.037 0.020 0.000 0.623 19 A CB -1.246 17.764 19.000 0.017 0.000 0.818 19 A HN 0.608 nan 8.150 nan 0.000 0.443 20 A N -0.087 122.743 122.820 0.017 0.000 1.902 20 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 20 A C 2.126 179.586 177.584 -0.207 0.000 1.181 20 A CA 1.571 53.562 52.037 -0.075 0.000 0.623 20 A CB -0.607 18.433 19.000 0.066 0.000 0.818 20 A HN 0.517 nan 8.150 nan 0.000 0.443 21 I N -0.471 120.109 120.570 0.016 0.000 2.252 21 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 21 I C 2.276 178.380 176.117 -0.022 0.000 1.102 21 I CA 1.745 63.082 61.300 0.062 0.000 1.385 21 I CB -0.457 37.683 38.000 0.234 0.000 1.064 21 I HN 0.331 nan 8.210 nan 0.000 0.414 22 D N 1.139 121.534 120.400 -0.009 0.000 2.149 22 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 22 D C 1.501 177.774 176.300 -0.045 0.000 0.990 22 D CA 1.060 55.051 54.000 -0.015 0.000 0.839 22 D CB 0.008 40.805 40.800 -0.005 0.000 0.948 22 D HN 0.390 nan 8.370 nan 0.000 0.460 26 D N 7.702 128.104 120.400 0.002 0.000 2.493 26 D HA 0.081 4.720 4.640 -0.002 0.000 0.240 26 D C -1.637 174.663 176.300 0.001 0.000 1.142 26 D CA -1.197 52.801 54.000 -0.003 0.000 0.872 26 D CB 1.529 42.326 40.800 -0.005 0.000 1.173 26 D HN 0.196 nan 8.370 nan 0.000 0.467 27 P HA -0.131 nan 4.420 nan 0.000 0.218 27 P C 0.766 178.067 177.300 0.001 0.000 1.146 27 P CA 0.815 63.914 63.100 -0.003 0.000 0.813 27 P CB 0.228 31.924 31.700 -0.007 0.000 0.778 28 D N -0.460 119.940 120.400 0.000 0.000 2.228 28 D HA -0.122 4.517 4.640 -0.002 0.000 0.203 28 D C 0.829 177.138 176.300 0.016 0.000 0.988 28 D CA 0.884 54.885 54.000 0.001 0.000 0.864 28 D CB -0.295 40.500 40.800 -0.008 0.000 0.928 28 D HN 0.264 nan 8.370 nan 0.000 0.469 29 I N 1.850 122.438 120.570 0.031 0.000 2.389 29 I HA -0.024 4.145 4.170 -0.002 0.000 0.295 29 I C 0.690 176.825 176.117 0.029 0.000 1.117 29 I CA -0.123 61.218 61.300 0.069 0.000 1.317 29 I CB 0.292 38.354 38.000 0.105 0.000 1.431 29 I HN -0.126 nan 8.210 nan 0.000 0.521 30 S N 4.361 120.066 115.700 0.009 0.000 2.677 30 S HA 0.968 5.437 4.470 -0.002 0.000 0.304 30 S C 0.087 174.630 174.600 -0.095 0.000 1.108 30 S CA -0.133 58.049 58.200 -0.031 0.000 0.944 30 S CB 2.132 65.318 63.200 -0.023 0.000 1.127 30 S HN 1.030 nan 8.310 nan 0.000 0.511 31 G N 0.909 109.636 108.800 -0.121 0.000 2.681 31 G HA2 -0.025 3.934 3.960 -0.002 0.000 0.220 31 G HA3 -0.025 3.934 3.960 -0.002 0.000 0.220 31 G C -2.934 171.764 174.900 -0.336 0.000 1.353 31 G CA -0.516 44.447 45.100 -0.229 0.000 0.872 31 G HN 0.832 nan 8.290 nan 0.000 0.557 35 H N 1.227 120.281 119.070 -0.027 0.000 2.333 35 H HA 0.050 4.605 4.556 -0.002 0.000 0.302 35 H C 1.762 177.104 175.328 0.022 0.000 1.075 35 H CA 2.057 58.127 56.048 0.037 0.000 1.348 35 H CB 0.178 30.039 29.762 0.164 0.000 1.393 35 H HN 0.241 nan 8.280 nan 0.000 0.509 36 I N 0.407 121.008 120.570 0.052 0.000 2.226 36 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 36 I C 2.753 178.849 176.117 -0.034 0.000 1.100 36 I CA 0.936 62.230 61.300 -0.010 0.000 1.374 36 I CB -0.199 37.750 38.000 -0.085 0.000 1.057 36 I HN 0.077 nan 8.210 nan 0.000 0.413 37 V N 0.349 120.244 119.914 -0.031 0.000 2.343 37 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 37 V C 2.442 178.546 176.094 0.016 0.000 1.051 37 V CA 1.523 63.834 62.300 0.018 0.000 1.036 37 V CB -0.391 31.465 31.823 0.056 0.000 0.654 37 V HN 0.245 nan 8.190 nan 0.000 0.451 38 V N -0.270 119.629 119.914 -0.026 0.000 2.392 38 V HA -0.289 3.830 4.120 -0.002 0.000 0.249 38 V C 2.421 178.505 176.094 -0.017 0.000 1.059 38 V CA 2.005 64.293 62.300 -0.019 0.000 1.051 38 V CB -0.710 31.071 31.823 -0.070 0.000 0.658 38 V HN 0.552 nan 8.190 nan 0.000 0.455 39 K N -0.026 120.314 120.400 -0.099 0.000 2.103 39 K HA -0.044 4.275 4.320 -0.002 0.000 0.204 39 K C 2.324 178.961 176.600 0.062 0.000 1.052 39 K CA 1.259 57.518 56.287 -0.045 0.000 0.945 39 K CB -0.333 32.104 32.500 -0.105 0.000 0.722 39 K HN 0.477 nan 8.250 nan 0.000 0.443 40 A N 1.584 124.435 122.820 0.053 0.000 1.877 40 A HA -0.147 4.172 4.320 -0.002 0.000 0.216 40 A C 2.104 179.735 177.584 0.077 0.000 1.186 40 A CA 1.291 53.370 52.037 0.071 0.000 0.620 40 A CB -0.555 18.486 19.000 0.069 0.000 0.822 40 A HN 0.158 nan 8.150 nan 0.000 0.443 41 I N -1.334 119.291 120.570 0.092 0.000 2.252 41 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 41 I C 2.586 178.753 176.117 0.083 0.000 1.102 41 I CA 1.538 62.899 61.300 0.102 0.000 1.385 41 I CB -0.471 37.623 38.000 0.158 0.000 1.064 41 I HN 0.528 nan 8.210 nan 0.000 0.414 42 H N 1.381 120.468 119.070 0.028 0.000 2.389 42 H HA -0.102 4.453 4.556 -0.002 0.000 0.299 42 H C 2.173 177.499 175.328 -0.002 0.000 1.081 42 H CA 1.681 57.734 56.048 0.010 0.000 1.345 42 H CB 0.308 30.079 29.762 0.014 0.000 1.393 42 H HN 0.331 nan 8.280 nan 0.000 0.520 43 A N 0.752 123.621 122.820 0.082 0.000 1.969 43 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 43 A C 2.534 180.101 177.584 -0.030 0.000 1.169 43 A CA 1.248 53.310 52.037 0.041 0.000 0.635 43 A CB -0.672 18.381 19.000 0.087 0.000 0.810 43 A HN 0.516 nan 8.150 nan 0.000 0.445 44 A N -1.342 121.460 122.820 -0.030 0.000 2.169 44 A HA 0.394 4.713 4.320 -0.002 0.000 0.212 44 A C 1.815 179.338 177.584 -0.102 0.000 1.153 44 A CA 1.125 53.137 52.037 -0.043 0.000 0.756 44 A CB -1.045 17.948 19.000 -0.012 0.000 0.813 44 A HN 1.799 nan 8.150 nan 0.000 0.471 45 G N -0.258 108.437 108.800 -0.174 0.000 2.341 45 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.292 45 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.292 45 G C -0.234 174.505 174.900 -0.268 0.000 1.021 45 G CA 0.812 45.757 45.100 -0.258 0.000 0.905 45 G HN 0.824 nan 8.290 nan 0.000 0.508 46 D N -1.925 118.328 120.400 -0.245 0.000 2.738 46 D HA 0.360 4.999 4.640 -0.002 0.000 0.218 46 D C 0.822 177.069 176.300 -0.089 0.000 1.345 46 D CA -0.851 53.022 54.000 -0.212 0.000 0.943 46 D CB 0.079 40.826 40.800 -0.088 0.000 1.514 46 D HN -0.048 nan 8.370 nan 0.000 0.585 47 F N 2.028 121.981 119.950 0.005 0.000 2.365 47 F HA -0.021 4.505 4.527 -0.002 0.000 0.300 47 F C 2.465 178.273 175.800 0.013 0.000 1.090 47 F CA 0.561 58.568 58.000 0.011 0.000 1.408 47 F CB 0.088 39.094 39.000 0.011 0.000 1.060 47 F HN 0.505 nan 8.300 nan 0.000 0.534 48 A N 1.322 124.246 122.820 0.172 0.000 1.948 48 A HA -0.229 4.090 4.320 -0.002 0.000 0.220 48 A C 2.099 179.733 177.584 0.084 0.000 1.177 48 A CA 1.908 54.009 52.037 0.107 0.000 0.636 48 A CB -1.178 17.863 19.000 0.068 0.000 0.815 48 A HN 0.620 nan 8.150 nan 0.000 0.449 49 I N -3.416 117.201 120.570 0.079 0.000 3.291 49 I HA 0.176 4.345 4.170 -0.002 0.000 0.279 49 I C 2.114 178.277 176.117 0.075 0.000 1.294 49 I CA 0.923 62.263 61.300 0.066 0.000 1.428 49 I CB -0.367 37.666 38.000 0.055 0.000 1.070 49 I HN 0.182 nan 8.210 nan 0.000 0.478 50 A N 2.821 125.701 122.820 0.099 0.000 1.884 50 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 50 A C 0.169 177.789 177.584 0.061 0.000 1.197 50 A CA 2.111 54.203 52.037 0.090 0.000 0.637 50 A CB -2.130 16.929 19.000 0.098 0.000 0.827 50 A HN 0.491 nan 8.150 nan 0.000 0.450 51 P HA 0.052 nan 4.420 nan 0.000 0.237 51 P C 0.901 178.214 177.300 0.022 0.000 1.178 51 P CA 0.537 63.652 63.100 0.026 0.000 0.766 51 P CB 0.001 31.712 31.700 0.019 0.000 0.876 52 L N -1.738 119.505 121.223 0.033 0.000 2.529 52 L HA 0.176 4.515 4.340 -0.002 0.000 0.223 52 L C 1.096 177.990 176.870 0.039 0.000 1.113 52 L CA -0.157 54.700 54.840 0.028 0.000 0.861 52 L CB -0.242 41.834 42.059 0.028 0.000 1.012 52 L HN -0.090 nan 8.230 nan 0.000 0.461 53 I N 1.400 122.003 120.570 0.054 0.000 2.648 53 I HA 0.033 4.202 4.170 -0.002 0.000 0.284 53 I C 0.248 176.400 176.117 0.058 0.000 1.153 53 I CA 0.545 61.894 61.300 0.081 0.000 1.426 53 I CB 0.311 38.380 38.000 0.116 0.000 1.381 53 I HN 0.178 nan 8.210 nan 0.000 0.571 54 R N 6.340 126.890 120.500 0.083 0.000 2.725 54 R HA 0.651 4.990 4.340 -0.002 0.000 0.277 54 R C -1.692 174.632 176.300 0.040 0.000 0.987 54 R CA -0.968 55.136 56.100 0.007 0.000 0.901 54 R CB 2.376 32.736 30.300 0.099 0.000 1.207 54 R HN 0.606 nan 8.270 nan 0.000 0.463 55 Y N -2.306 117.885 120.300 -0.182 0.000 2.604 55 Y HA 0.419 4.968 4.550 -0.001 0.000 0.331 55 Y C -0.641 174.968 175.900 -0.484 0.000 1.158 55 Y CA -1.318 56.439 58.100 -0.571 0.000 1.056 55 Y CB 0.767 38.969 38.460 -0.430 0.000 1.330 55 Y HN 0.641 nan 8.280 nan 0.000 0.457 56 S N 0.406 115.811 115.700 -0.490 0.000 2.592 56 S HA 0.140 4.609 4.470 -0.002 0.000 0.271 56 S C 0.218 174.915 174.600 0.161 0.000 1.326 56 S CA -0.067 58.053 58.200 -0.135 0.000 1.024 56 S CB 0.942 64.091 63.200 -0.085 0.000 0.921 56 S HN 0.725 nan 8.310 nan 0.000 0.527 57 D N 2.300 122.778 120.400 0.130 0.000 2.182 57 D HA -0.070 4.569 4.640 -0.002 0.000 0.201 57 D C 1.675 178.093 176.300 0.196 0.000 0.986 57 D CA 1.652 55.754 54.000 0.169 0.000 0.847 57 D CB -0.618 40.245 40.800 0.104 0.000 0.942 57 D HN 0.818 nan 8.370 nan 0.000 0.467 58 G N -0.504 108.401 108.800 0.174 0.000 3.141 58 G HA2 -0.054 3.905 3.960 -0.002 0.000 0.218 58 G HA3 -0.054 3.905 3.960 -0.002 0.000 0.218 58 G C 1.041 176.037 174.900 0.160 0.000 1.170 58 G CA -0.424 44.765 45.100 0.149 0.000 0.769 58 G HN 0.106 nan 8.290 nan 0.000 0.546 59 F N 0.988 120.988 119.950 0.084 0.000 2.075 59 F HA 0.001 4.527 4.527 -0.001 0.000 0.297 59 F C 2.051 177.914 175.800 0.104 0.000 1.113 59 F CA 1.176 59.214 58.000 0.063 0.000 1.218 59 F CB -0.327 38.699 39.000 0.042 0.000 0.984 59 F HN 0.171 nan 8.300 nan 0.000 0.472 60 F N 1.477 121.398 119.950 -0.048 0.000 2.069 60 F HA -0.225 4.301 4.527 -0.001 0.000 0.298 60 F C 2.591 178.326 175.800 -0.108 0.000 1.113 60 F CA 2.501 60.449 58.000 -0.086 0.000 1.214 60 F CB -0.810 38.143 39.000 -0.078 0.000 0.978 60 F HN -0.002 nan 8.300 nan 0.000 0.474 61 K N 0.191 120.516 120.400 -0.124 0.000 2.057 61 K HA -0.132 4.187 4.320 -0.002 0.000 0.207 61 K C 1.572 178.007 176.600 -0.275 0.000 1.049 61 K CA 1.012 57.177 56.287 -0.204 0.000 0.931 61 K CB -0.457 32.027 32.500 -0.027 0.000 0.714 61 K HN 0.322 nan 8.250 nan 0.000 0.440 65 A N 0.607 123.248 122.820 -0.298 0.000 1.845 65 A HA -0.127 4.192 4.320 -0.002 0.000 0.215 65 A C 2.040 179.515 177.584 -0.182 0.000 1.195 65 A CA 1.986 53.905 52.037 -0.195 0.000 0.616 65 A CB -0.441 18.459 19.000 -0.167 0.000 0.832 65 A HN 0.340 nan 8.150 nan 0.000 0.443 66 K N -0.196 120.071 120.400 -0.222 0.000 2.032 66 K HA -0.100 4.219 4.320 -0.002 0.000 0.209 66 K C 1.896 178.389 176.600 -0.179 0.000 1.048 66 K CA 1.450 57.621 56.287 -0.194 0.000 0.927 66 K CB -0.651 31.716 32.500 -0.222 0.000 0.712 66 K HN 0.573 nan 8.250 nan 0.000 0.441 67 L N 0.501 121.590 121.223 -0.225 0.000 2.313 67 L HA -0.058 4.281 4.340 -0.002 0.000 0.214 67 L C 2.547 179.357 176.870 -0.101 0.000 1.119 67 L CA 0.787 55.527 54.840 -0.167 0.000 0.809 67 L CB -0.268 41.669 42.059 -0.203 0.000 0.933 67 L HN 0.166 nan 8.230 nan 0.000 0.449 68 K N 0.672 121.011 120.400 -0.103 0.000 2.186 68 K HA -0.098 4.221 4.320 -0.002 0.000 0.202 68 K C 1.707 178.273 176.600 -0.055 0.000 1.052 68 K CA 0.885 57.136 56.287 -0.060 0.000 0.965 68 K CB 0.257 32.723 32.500 -0.058 0.000 0.746 68 K HN 0.283 nan 8.250 nan 0.000 0.457 69 E N -0.358 119.799 120.200 -0.071 0.000 2.385 69 E HA 0.075 4.424 4.350 -0.002 0.000 0.194 69 E C -0.119 176.449 176.600 -0.055 0.000 1.013 69 E CA 0.298 56.662 56.400 -0.060 0.000 0.866 69 E CB 0.529 30.188 29.700 -0.068 0.000 0.832 69 E HN 0.439 nan 8.360 nan 0.000 0.500 70 G N 1.329 110.092 108.800 -0.062 0.000 3.402 70 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.686 70 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.686 70 G C -0.201 174.663 174.900 -0.059 0.000 0.983 70 G CA -0.432 44.637 45.100 -0.053 0.000 0.821 70 G HN 0.352 nan 8.290 nan 0.000 0.500 71 C N -0.050 119.211 119.300 -0.066 0.000 3.275 71 C HA 0.965 5.424 4.460 -0.002 0.000 0.373 71 C C 0.382 175.333 174.990 -0.066 0.000 1.934 71 C CA -0.152 58.825 59.018 -0.067 0.000 1.228 71 C CB 1.554 29.239 27.740 -0.092 0.000 2.317 71 C HN 1.295 nan 8.230 nan 0.000 0.437 72 T N 1.670 116.178 114.554 -0.078 0.000 2.772 72 T HA 0.528 4.877 4.350 -0.002 0.000 0.288 72 T C -0.355 174.272 174.700 -0.123 0.000 0.994 72 T CA 0.100 62.124 62.100 -0.126 0.000 0.951 72 T CB 0.378 69.111 68.868 -0.225 0.000 0.933 72 T HN 0.530 nan 8.240 nan 0.000 0.447 73 I N 4.585 125.091 120.570 -0.107 0.000 2.308 73 I HA 0.292 4.461 4.170 -0.002 0.000 0.293 73 I C 0.135 176.207 176.117 -0.075 0.000 1.078 73 I CA -0.348 60.903 61.300 -0.081 0.000 1.292 73 I CB 0.372 38.335 38.000 -0.062 0.000 1.423 73 I HN 0.460 nan 8.210 nan 0.000 0.493 74 I N 6.081 126.609 120.570 -0.070 0.000 2.325 74 I HA 0.220 4.389 4.170 -0.002 0.000 0.291 74 I C -0.150 175.956 176.117 -0.018 0.000 1.019 74 I CA -0.153 61.111 61.300 -0.060 0.000 1.302 74 I CB 0.856 38.808 38.000 -0.080 0.000 1.401 74 I HN 0.578 nan 8.210 nan 0.000 0.485 75 C N 4.353 123.656 119.300 0.006 0.000 2.454 75 C HA 0.255 4.714 4.460 -0.002 0.000 0.336 75 C C 1.265 176.273 174.990 0.031 0.000 1.189 75 C CA -0.620 58.410 59.018 0.020 0.000 1.877 75 C CB 1.433 29.189 27.740 0.026 0.000 2.348 75 C HN 0.803 nan 8.230 nan 0.000 0.508 76 D N 0.280 120.696 120.400 0.027 0.000 2.349 76 D HA 0.024 4.663 4.640 -0.002 0.000 0.215 76 D C 0.399 176.718 176.300 0.031 0.000 1.016 76 D CA 0.475 54.491 54.000 0.028 0.000 0.870 76 D CB 0.129 40.940 40.800 0.018 0.000 0.917 76 D HN 0.623 nan 8.370 nan 0.000 0.524 77 S N -1.375 114.344 115.700 0.031 0.000 2.565 77 S HA 0.352 4.821 4.470 -0.002 0.000 0.269 77 S C -0.398 174.219 174.600 0.029 0.000 1.153 77 S CA -0.964 57.253 58.200 0.028 0.000 0.835 77 S CB 2.422 65.634 63.200 0.020 0.000 1.122 77 S HN -0.137 nan 8.310 nan 0.000 0.462 81 R N 1.624 122.143 120.500 0.030 0.000 2.091 81 R HA -0.145 4.194 4.340 -0.002 0.000 0.238 81 R C 2.006 178.329 176.300 0.039 0.000 1.136 81 R CA 2.302 58.419 56.100 0.029 0.000 0.959 81 R CB -0.273 30.044 30.300 0.029 0.000 0.856 81 R HN 0.554 nan 8.270 nan 0.000 0.437 82 A N -0.136 122.711 122.820 0.046 0.000 2.066 82 A HA 0.027 4.346 4.320 -0.002 0.000 0.218 82 A C 2.175 179.817 177.584 0.096 0.000 1.157 82 A CA 1.257 53.332 52.037 0.063 0.000 0.670 82 A CB -0.591 18.440 19.000 0.052 0.000 0.804 82 A HN 0.588 nan 8.150 nan 0.000 0.453 83 G N -0.562 108.288 108.800 0.083 0.000 2.572 83 G HA2 0.175 4.134 3.960 -0.002 0.000 0.216 83 G HA3 0.175 4.134 3.960 -0.002 0.000 0.216 83 G C 0.601 175.537 174.900 0.059 0.000 1.133 83 G CA 0.062 45.228 45.100 0.109 0.000 0.791 83 G HN 0.446 nan 8.290 nan 0.000 0.538 84 I N 1.650 122.228 120.570 0.013 0.000 2.308 84 I HA 0.180 4.349 4.170 -0.002 0.000 0.293 84 I C 0.410 176.512 176.117 -0.025 0.000 1.078 84 I CA -0.599 60.652 61.300 -0.082 0.000 1.292 84 I CB 0.684 38.661 38.000 -0.039 0.000 1.423 84 I HN 0.343 nan 8.210 nan 0.000 0.493 85 Y N 3.009 123.335 120.300 0.042 0.000 2.563 85 Y HA 0.307 4.856 4.550 -0.002 0.000 0.250 85 Y C 0.960 176.880 175.900 0.034 0.000 1.126 85 Y CA -0.897 57.223 58.100 0.033 0.000 1.231 85 Y CB -0.523 37.955 38.460 0.030 0.000 1.288 85 Y HN 0.381 nan 8.280 nan 0.000 0.537 86 S N 2.470 118.086 115.700 -0.140 0.000 2.629 86 S HA 0.016 4.485 4.470 -0.002 0.000 0.302 86 S C 1.350 175.997 174.600 0.078 0.000 1.244 86 S CA -0.038 58.175 58.200 0.023 0.000 1.098 86 S CB 0.300 63.471 63.200 -0.048 0.000 0.858 86 S HN 0.617 nan 8.310 nan 0.000 0.502 87 R N 4.872 125.441 120.500 0.114 0.000 2.097 87 R HA -0.115 4.224 4.340 -0.002 0.000 0.236 87 R C -0.762 175.564 176.300 0.044 0.000 1.135 87 R CA 2.146 58.290 56.100 0.074 0.000 0.934 87 R CB -1.502 28.836 30.300 0.064 0.000 0.846 87 R HN 0.541 nan 8.270 nan 0.000 0.431 88 P HA -0.167 nan 4.420 nan 0.000 0.217 88 P C 1.355 178.668 177.300 0.022 0.000 1.151 88 P CA 1.237 64.353 63.100 0.025 0.000 0.849 88 P CB 0.033 31.747 31.700 0.024 0.000 0.787 89 V N -0.770 119.159 119.914 0.025 0.000 2.270 89 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 89 V C 2.412 178.506 176.094 0.000 0.000 1.043 89 V CA 1.645 63.951 62.300 0.010 0.000 1.014 89 V CB -1.259 30.567 31.823 0.006 0.000 0.645 89 V HN 0.065 nan 8.190 nan 0.000 0.447 90 L N -0.399 120.831 121.223 0.010 0.000 2.201 90 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 90 L C 2.497 179.372 176.870 0.009 0.000 1.105 90 L CA 1.341 56.187 54.840 0.011 0.000 0.775 90 L CB -0.574 41.501 42.059 0.028 0.000 0.913 90 L HN 0.398 nan 8.230 nan 0.000 0.440 91 E N 0.073 120.279 120.200 0.011 0.000 2.153 91 E HA -0.187 4.162 4.350 -0.002 0.000 0.194 91 E C 2.153 178.753 176.600 0.000 0.000 0.988 91 E CA 1.024 57.428 56.400 0.008 0.000 0.811 91 E CB 0.195 29.901 29.700 0.010 0.000 0.746 91 E HN 0.456 nan 8.360 nan 0.000 0.466 92 R N -0.596 119.901 120.500 -0.006 0.000 2.250 92 R HA 0.175 4.514 4.340 -0.002 0.000 0.194 92 R C 0.289 176.575 176.300 -0.022 0.000 0.927 92 R CA -0.002 56.090 56.100 -0.014 0.000 1.052 92 R CB 0.466 30.755 30.300 -0.020 0.000 1.055 92 R HN 0.009 nan 8.270 nan 0.000 0.537 93 N N 1.198 119.883 118.700 -0.025 0.000 2.335 93 N HA 0.296 5.035 4.740 -0.002 0.000 0.304 93 N C -1.007 174.485 175.510 -0.029 0.000 1.135 93 N CA -0.717 52.312 53.050 -0.036 0.000 0.817 93 N CB 2.143 40.598 38.487 -0.053 0.000 1.294 93 N HN -0.209 nan 8.380 nan 0.000 0.497 94 R N 0.517 120.993 120.500 -0.039 0.000 2.445 94 R HA 0.469 4.808 4.340 -0.002 0.000 0.308 94 R C -0.984 175.281 176.300 -0.058 0.000 0.961 94 R CA -0.622 55.456 56.100 -0.038 0.000 0.862 94 R CB 1.100 31.380 30.300 -0.033 0.000 1.144 94 R HN 0.292 nan 8.270 nan 0.000 0.447 95 V N 5.043 124.935 119.914 -0.036 0.000 2.427 95 V HA 0.588 4.707 4.120 -0.002 0.000 0.286 95 V C 0.072 176.155 176.094 -0.018 0.000 1.034 95 V CA -0.605 61.675 62.300 -0.033 0.000 0.893 95 V CB 1.400 33.216 31.823 -0.012 0.000 0.982 95 V HN 0.621 nan 8.190 nan 0.000 0.452 96 V N 1.635 121.542 119.914 -0.012 0.000 3.156 96 V HA 0.886 5.005 4.120 -0.002 0.000 0.311 96 V C -0.728 175.431 176.094 0.108 0.000 1.208 96 V CA -0.917 61.419 62.300 0.061 0.000 1.063 96 V CB 1.983 33.882 31.823 0.127 0.000 1.098 96 V HN 1.073 nan 8.190 nan 0.000 0.452 97 C N 1.548 120.970 119.300 0.204 0.000 3.008 97 C HA 0.588 5.047 4.460 -0.002 0.000 0.405 97 C C -0.997 174.158 174.990 0.274 0.000 1.046 97 C CA -0.361 58.776 59.018 0.198 0.000 1.249 97 C CB 0.126 27.919 27.740 0.089 0.000 1.656 97 C HN 0.877 nan 8.230 nan 0.000 0.517 98 Y N 4.726 125.033 120.300 0.010 0.000 2.718 98 Y HA 0.275 4.823 4.550 -0.003 0.000 0.322 98 Y C 1.414 177.323 175.900 0.016 0.000 1.122 98 Y CA -0.160 57.951 58.100 0.020 0.000 1.348 98 Y CB 0.113 38.593 38.460 0.033 0.000 1.174 98 Y HN 0.718 nan 8.280 nan 0.000 0.523 99 L N 1.037 122.336 121.223 0.128 0.000 2.551 99 L HA -0.062 4.277 4.340 -0.002 0.000 0.228 99 L C 0.766 177.665 176.870 0.048 0.000 1.153 99 L CA 1.407 56.294 54.840 0.078 0.000 0.851 99 L CB -0.369 41.723 42.059 0.054 0.000 0.959 99 L HN 0.397 nan 8.230 nan 0.000 0.451 100 N N -3.312 115.405 118.700 0.029 0.000 2.365 100 N HA 0.018 4.757 4.740 -0.002 0.000 0.257 100 N C 0.741 176.236 175.510 -0.026 0.000 1.287 100 N CA 0.037 53.086 53.050 -0.002 0.000 0.882 100 N CB -0.318 38.157 38.487 -0.019 0.000 1.250 100 N HN 0.181 nan 8.380 nan 0.000 0.507 101 D N 0.685 121.079 120.400 -0.010 0.000 2.328 101 D HA -0.026 4.613 4.640 -0.002 0.000 0.226 101 D C 0.794 177.089 176.300 -0.009 0.000 1.066 101 D CA -0.211 53.763 54.000 -0.044 0.000 0.861 101 D CB 0.313 41.089 40.800 -0.040 0.000 0.912 101 D HN 0.033 nan 8.370 nan 0.000 0.521 102 V N 0.505 120.422 119.914 0.005 0.000 1.963 102 V HA -0.361 3.758 4.120 -0.002 0.000 0.089 102 V C 1.483 177.588 176.094 0.019 0.000 0.495 102 V CA 2.100 64.405 62.300 0.008 0.000 1.412 102 V CB -1.100 30.722 31.823 -0.002 0.000 1.645 102 V HN 0.391 nan 8.190 nan 0.000 0.889 103 R N -1.467 119.054 120.500 0.034 0.000 2.316 103 R HA 0.197 4.536 4.340 -0.002 0.000 0.201 103 R C 2.012 178.340 176.300 0.048 0.000 0.888 103 R CA 0.858 56.984 56.100 0.043 0.000 1.041 103 R CB 0.183 30.520 30.300 0.061 0.000 1.115 103 R HN 0.573 nan 8.270 nan 0.000 0.559 104 S N 2.158 117.891 115.700 0.055 0.000 2.343 104 S HA -0.207 4.262 4.470 -0.002 0.000 0.219 104 S C 1.767 176.387 174.600 0.035 0.000 1.033 104 S CA 1.900 60.132 58.200 0.054 0.000 1.014 104 S CB -0.133 63.105 63.200 0.063 0.000 0.915 104 S HN 0.396 nan 8.310 nan 0.000 0.435 105 K N 1.642 122.059 120.400 0.027 0.000 2.032 105 K HA -0.078 4.241 4.320 -0.002 0.000 0.209 105 K C 1.237 177.847 176.600 0.017 0.000 1.048 105 K CA 1.302 57.601 56.287 0.019 0.000 0.927 105 K CB -0.286 32.222 32.500 0.015 0.000 0.712 105 K HN 0.222 nan 8.250 nan 0.000 0.441 109 D N 0.679 121.084 120.400 0.009 0.000 2.084 109 D HA -0.089 4.550 4.640 -0.002 0.000 0.194 109 D C 2.070 178.373 176.300 0.005 0.000 0.990 109 D CA 2.084 56.088 54.000 0.007 0.000 0.826 109 D CB -0.166 40.638 40.800 0.007 0.000 0.971 109 D HN 0.233 nan 8.370 nan 0.000 0.453 110 V N 1.871 121.788 119.914 0.006 0.000 2.261 110 V HA -0.242 3.877 4.120 -0.002 0.000 0.246 110 V C 1.774 177.869 176.094 0.002 0.000 1.047 110 V CA 1.811 64.113 62.300 0.004 0.000 1.015 110 V CB -0.688 31.138 31.823 0.005 0.000 0.642 110 V HN 0.208 nan 8.190 nan 0.000 0.446 111 N N 0.044 118.746 118.700 0.002 0.000 2.494 111 N HA 0.126 4.865 4.740 -0.002 0.000 0.182 111 N C 1.274 176.783 175.510 -0.002 0.000 1.076 111 N CA 0.577 53.626 53.050 -0.001 0.000 0.908 111 N CB 0.172 38.658 38.487 -0.002 0.000 0.967 111 N HN 0.603 nan 8.380 nan 0.000 0.449 112 G N 1.899 110.699 108.800 0.000 0.000 2.198 112 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.257 112 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.257 112 G C 0.055 174.954 174.900 -0.000 0.000 1.042 112 G CA 0.520 45.620 45.100 0.000 0.000 0.791 112 G HN 0.470 nan 8.290 nan 0.000 0.502 113 I N -2.843 117.728 120.570 0.001 0.000 3.133 113 I HA 0.898 5.067 4.170 -0.002 0.000 0.311 113 I C 0.792 176.912 176.117 0.004 0.000 1.072 113 I CA -0.662 60.638 61.300 0.001 0.000 1.015 113 I CB 1.630 39.629 38.000 -0.002 0.000 1.233 113 I HN 0.211 nan 8.210 nan 0.000 0.473 114 T N -0.605 113.952 114.554 0.004 0.000 2.828 114 T HA 0.351 4.700 4.350 -0.002 0.000 0.290 114 T C 0.903 175.610 174.700 0.012 0.000 1.019 114 T CA -0.447 61.657 62.100 0.007 0.000 1.031 114 T CB 1.233 70.104 68.868 0.005 0.000 1.001 114 T HN 0.697 nan 8.240 nan 0.000 0.531 115 R N 0.318 120.827 120.500 0.015 0.000 2.115 115 R HA -0.033 4.306 4.340 -0.002 0.000 0.230 115 R C 2.845 179.162 176.300 0.029 0.000 1.111 115 R CA 1.110 57.224 56.100 0.023 0.000 0.976 115 R CB -0.530 29.784 30.300 0.023 0.000 0.870 115 R HN 0.642 nan 8.270 nan 0.000 0.445 116 S N 0.794 116.507 115.700 0.022 0.000 2.356 116 S HA -0.157 4.312 4.470 -0.002 0.000 0.223 116 S C 2.044 176.656 174.600 0.021 0.000 1.032 116 S CA 1.373 59.587 58.200 0.024 0.000 1.005 116 S CB -0.123 63.085 63.200 0.014 0.000 0.867 116 S HN 0.482 nan 8.310 nan 0.000 0.449 117 A N 1.494 124.321 122.820 0.012 0.000 1.877 117 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 117 A C 2.368 179.958 177.584 0.009 0.000 1.186 117 A CA 1.791 53.830 52.037 0.004 0.000 0.620 117 A CB -1.204 17.795 19.000 -0.002 0.000 0.822 117 A HN 0.527 nan 8.150 nan 0.000 0.443 118 A N -0.469 122.361 122.820 0.018 0.000 1.908 118 A HA 0.068 4.387 4.320 -0.002 0.000 0.218 118 A C 2.422 180.034 177.584 0.046 0.000 1.181 118 A CA 2.060 54.114 52.037 0.027 0.000 0.627 118 A CB -1.446 17.573 19.000 0.032 0.000 0.818 118 A HN 0.781 nan 8.150 nan 0.000 0.445 119 G N -0.057 108.779 108.800 0.061 0.000 2.422 119 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.218 119 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.218 119 G C 1.410 176.334 174.900 0.041 0.000 1.146 119 G CA 1.127 46.290 45.100 0.105 0.000 0.769 119 G HN 0.373 nan 8.290 nan 0.000 0.547 120 I N 0.703 121.278 120.570 0.007 0.000 2.133 120 I HA -0.096 4.073 4.170 -0.002 0.000 0.238 120 I C 2.665 178.753 176.117 -0.049 0.000 1.074 120 I CA 1.203 62.484 61.300 -0.031 0.000 1.342 120 I CB -1.129 36.861 38.000 -0.016 0.000 1.053 120 I HN 0.208 nan 8.210 nan 0.000 0.404 121 R N 1.097 121.582 120.500 -0.025 0.000 2.113 121 R HA -0.207 4.132 4.340 -0.002 0.000 0.244 121 R C 2.380 178.668 176.300 -0.021 0.000 1.142 121 R CA 1.866 57.953 56.100 -0.021 0.000 0.953 121 R CB -0.294 29.996 30.300 -0.016 0.000 0.860 121 R HN 0.287 nan 8.270 nan 0.000 0.438 122 I N 1.136 121.697 120.570 -0.015 0.000 2.179 122 I HA -0.187 3.982 4.170 -0.002 0.000 0.242 122 I C 1.630 177.644 176.117 -0.172 0.000 1.088 122 I CA 0.749 62.047 61.300 -0.004 0.000 1.357 122 I CB -0.595 37.478 38.000 0.123 0.000 1.051 122 I HN 0.288 nan 8.210 nan 0.000 0.409 126 D N 0.556 120.925 120.400 -0.052 0.000 2.194 126 D HA -0.011 4.628 4.640 -0.002 0.000 0.204 126 D C -0.119 175.903 176.300 -0.463 0.000 0.964 126 D CA 1.320 55.202 54.000 -0.196 0.000 0.846 126 D CB 0.182 40.925 40.800 -0.095 0.000 0.962 126 D HN 0.275 nan 8.370 nan 0.000 0.490 127 H N -0.890 118.130 119.070 -0.083 0.000 2.970 127 H HA 0.356 4.911 4.556 -0.002 0.000 0.315 127 H C 0.618 175.858 175.328 -0.146 0.000 0.992 127 H CA -0.495 55.493 56.048 -0.100 0.000 1.363 127 H CB 1.660 31.371 29.762 -0.085 0.000 1.532 127 H HN -0.220 nan 8.280 nan 0.000 0.514 128 R N 2.112 122.515 120.500 -0.160 0.000 2.140 128 R HA -0.002 4.337 4.340 -0.002 0.000 0.213 128 R C 0.142 176.248 176.300 -0.323 0.000 1.059 128 R CA 0.359 56.217 56.100 -0.403 0.000 1.000 128 R CB 0.274 30.150 30.300 -0.706 0.000 0.910 128 R HN 0.396 nan 8.270 nan 0.000 0.455 129 N N 1.458 120.038 118.700 -0.199 0.000 2.739 129 N HA -0.023 4.716 4.740 -0.002 0.000 0.266 129 N C -1.444 174.008 175.510 -0.096 0.000 1.168 129 N CA -0.088 52.870 53.050 -0.153 0.000 1.055 129 N CB 0.379 38.796 38.487 -0.116 0.000 1.393 129 N HN 0.194 nan 8.380 nan 0.000 0.514 130 S N 0.326 115.969 115.700 -0.094 0.000 2.704 130 S HA 0.724 5.193 4.470 -0.002 0.000 0.296 130 S C -0.825 173.735 174.600 -0.067 0.000 1.138 130 S CA -0.802 57.356 58.200 -0.070 0.000 0.875 130 S CB 1.528 64.702 63.200 -0.044 0.000 1.151 130 S HN -0.017 nan 8.310 nan 0.000 0.500 131 V N 1.665 121.538 119.914 -0.068 0.000 2.656 131 V HA 0.521 4.640 4.120 -0.002 0.000 0.307 131 V C -1.057 175.020 176.094 -0.027 0.000 1.051 131 V CA -0.793 61.469 62.300 -0.063 0.000 0.893 131 V CB 1.671 33.427 31.823 -0.111 0.000 0.999 131 V HN 0.810 nan 8.190 nan 0.000 0.426 132 I N 5.020 125.596 120.570 0.011 0.000 2.354 132 I HA 0.466 4.635 4.170 -0.002 0.000 0.292 132 I C -0.268 175.875 176.117 0.044 0.000 0.989 132 I CA -0.591 60.722 61.300 0.023 0.000 1.188 132 I CB 1.611 39.632 38.000 0.035 0.000 1.342 132 I HN 0.235 nan 8.210 nan 0.000 0.457 133 V N 6.950 126.883 119.914 0.031 0.000 2.349 133 V HA 0.423 4.542 4.120 -0.002 0.000 0.284 133 V C -0.014 176.102 176.094 0.036 0.000 1.014 133 V CA -0.514 61.813 62.300 0.044 0.000 0.826 133 V CB 1.981 33.826 31.823 0.036 0.000 1.009 133 V HN 0.368 nan 8.190 nan 0.000 0.431 134 I N 4.061 124.655 120.570 0.039 0.000 2.330 134 I HA 0.490 4.659 4.170 -0.002 0.000 0.289 134 I C 1.101 177.233 176.117 0.025 0.000 1.001 134 I CA 0.062 61.378 61.300 0.026 0.000 1.193 134 I CB 1.281 39.293 38.000 0.020 0.000 1.345 134 I HN 0.686 nan 8.210 nan 0.000 0.461 135 G N 4.433 113.244 108.800 0.019 0.000 3.441 135 G HA2 0.091 4.050 3.960 -0.002 0.000 0.263 135 G HA3 0.091 4.050 3.960 -0.002 0.000 0.263 135 G C 0.526 175.426 174.900 0.000 0.000 1.014 135 G CA -0.142 44.967 45.100 0.014 0.000 0.833 135 G HN 0.685 nan 8.290 nan 0.000 0.514 136 N N -0.940 117.757 118.700 -0.004 0.000 3.132 136 N HA 0.172 4.911 4.740 -0.002 0.000 0.292 136 N C 0.522 176.017 175.510 -0.024 0.000 0.904 136 N CA 0.220 53.260 53.050 -0.017 0.000 1.334 136 N CB 0.124 38.605 38.487 -0.009 0.000 1.159 136 N HN 0.058 nan 8.380 nan 0.000 1.241 137 A N 1.914 124.726 122.820 -0.014 0.000 2.347 137 A HA 0.402 4.721 4.320 -0.002 0.000 0.287 137 A C -1.963 175.612 177.584 -0.015 0.000 1.199 137 A CA -1.215 50.813 52.037 -0.015 0.000 0.851 137 A CB 0.808 19.805 19.000 -0.006 0.000 1.118 137 A HN 0.311 nan 8.150 nan 0.000 0.525 138 P HA -0.165 nan 4.420 nan 0.000 0.216 138 P C 1.749 179.040 177.300 -0.014 0.000 1.150 138 P CA 2.189 65.279 63.100 -0.018 0.000 0.837 138 P CB 0.019 31.708 31.700 -0.018 0.000 0.786 139 T N -2.925 111.623 114.554 -0.011 0.000 2.881 139 T HA -0.087 4.262 4.350 -0.002 0.000 0.270 139 T C 1.876 176.570 174.700 -0.010 0.000 1.068 139 T CA 1.211 63.305 62.100 -0.009 0.000 1.131 139 T CB -1.089 67.776 68.868 -0.006 0.000 0.871 139 T HN -0.007 nan 8.240 nan 0.000 0.479 140 A N 1.569 124.385 122.820 -0.007 0.000 1.898 140 A HA 0.190 4.509 4.320 -0.002 0.000 0.216 140 A C 2.286 179.865 177.584 -0.008 0.000 1.181 140 A CA 1.360 53.394 52.037 -0.005 0.000 0.620 140 A CB -0.841 18.160 19.000 0.002 0.000 0.819 140 A HN 0.455 nan 8.150 nan 0.000 0.442 141 L N 0.001 121.218 121.223 -0.009 0.000 2.017 141 L HA -0.111 4.228 4.340 -0.002 0.000 0.208 141 L C 2.259 179.117 176.870 -0.021 0.000 1.073 141 L CA 1.727 56.559 54.840 -0.012 0.000 0.745 141 L CB -0.658 41.392 42.059 -0.015 0.000 0.894 141 L HN 0.397 nan 8.230 nan 0.000 0.432 142 L N -0.513 120.697 121.223 -0.022 0.000 2.012 142 L HA -0.226 4.113 4.340 -0.002 0.000 0.210 142 L C 2.632 179.482 176.870 -0.034 0.000 1.073 142 L CA 1.641 56.465 54.840 -0.027 0.000 0.748 142 L CB -0.655 41.391 42.059 -0.022 0.000 0.891 142 L HN 0.362 nan 8.230 nan 0.000 0.431 143 E N 0.760 120.942 120.200 -0.030 0.000 2.077 143 E HA -0.077 4.272 4.350 -0.002 0.000 0.193 143 E C 1.129 177.698 176.600 -0.051 0.000 0.989 143 E CA 0.925 57.301 56.400 -0.039 0.000 0.800 143 E CB -0.094 29.589 29.700 -0.028 0.000 0.746 143 E HN 0.407 nan 8.360 nan 0.000 0.452 149 E N 1.765 121.741 120.200 -0.372 0.000 2.274 149 E HA -0.134 4.215 4.350 -0.002 0.000 0.194 149 E C 1.396 177.910 176.600 -0.144 0.000 0.996 149 E CA 1.057 57.336 56.400 -0.201 0.000 0.840 149 E CB 0.186 29.864 29.700 -0.035 0.000 0.772 149 E HN 0.473 nan 8.360 nan 0.000 0.491 150 E N 0.429 120.488 120.200 -0.235 0.000 2.140 150 E HA -0.040 4.309 4.350 -0.002 0.000 0.191 150 E C 1.064 177.507 176.600 -0.263 0.000 0.973 150 E CA 0.561 56.839 56.400 -0.204 0.000 0.829 150 E CB 0.193 29.767 29.700 -0.211 0.000 0.781 150 E HN 0.131 nan 8.360 nan 0.000 0.466 151 N N -0.645 117.756 118.700 -0.498 0.000 2.236 151 N HA 0.093 4.832 4.740 -0.002 0.000 0.196 151 N C 0.301 175.605 175.510 -0.342 0.000 1.114 151 N CA 0.626 53.318 53.050 -0.596 0.000 0.859 151 N CB 1.395 38.993 38.487 -1.482 0.000 0.982 151 N HN 0.140 nan 8.380 nan 0.000 0.493 152 G N 0.351 109.009 108.800 -0.237 0.000 2.323 152 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.292 152 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.292 152 G C -0.600 174.413 174.900 0.188 0.000 1.040 152 G CA -0.218 44.919 45.100 0.062 0.000 0.942 152 G HN 0.320 nan 8.290 nan 0.000 0.506 153 W N 0.204 121.354 121.300 -0.251 0.000 2.708 153 W HA 0.529 5.189 4.660 0.000 0.000 0.440 153 W C 0.728 177.119 176.519 -0.214 0.000 0.688 153 W CA -1.829 55.418 57.345 -0.164 0.000 2.213 153 W CB -1.244 28.130 29.460 -0.143 0.000 1.209 153 W HN 0.464 nan 8.180 nan 0.000 0.783 154 Y N 1.045 121.403 120.300 0.097 0.000 2.751 154 Y HA -0.185 4.365 4.550 -0.001 0.000 0.310 154 Y C 2.113 178.001 175.900 -0.019 0.000 1.176 154 Y CA 1.136 59.212 58.100 -0.039 0.000 1.360 154 Y CB -0.464 37.846 38.460 -0.251 0.000 0.999 154 Y HN 0.169 nan 8.280 nan 0.000 0.532 155 D N -0.370 120.096 120.400 0.111 0.000 2.349 155 D HA -0.025 4.614 4.640 -0.002 0.000 0.215 155 D C 0.305 176.610 176.300 0.008 0.000 1.016 155 D CA 0.286 54.310 54.000 0.041 0.000 0.870 155 D CB 0.097 40.897 40.800 -0.000 0.000 0.917 155 D HN 0.298 nan 8.370 nan 0.000 0.524 156 I N 3.252 123.842 120.570 0.033 0.000 2.312 156 I HA 0.200 4.369 4.170 -0.002 0.000 0.291 156 I C -2.165 173.981 176.117 0.048 0.000 1.031 156 I CA -1.898 59.414 61.300 0.022 0.000 1.293 156 I CB 1.399 39.434 38.000 0.058 0.000 1.403 156 I HN -0.203 nan 8.210 nan 0.000 0.484 157 P HA 0.431 nan 4.420 nan 0.000 0.284 157 P C -0.810 176.594 177.300 0.175 0.000 1.258 157 P CA -0.382 62.795 63.100 0.129 0.000 0.824 157 P CB 1.903 33.612 31.700 0.016 0.000 1.038 158 I N 1.432 122.169 120.570 0.278 0.000 2.418 158 I HA 0.208 4.377 4.170 -0.002 0.000 0.287 158 I C -0.100 176.169 176.117 0.252 0.000 1.008 158 I CA -1.157 60.274 61.300 0.218 0.000 1.104 158 I CB 2.361 40.457 38.000 0.160 0.000 1.264 158 I HN -0.032 nan 8.210 nan 0.000 0.438 159 V N 5.739 125.772 119.914 0.197 0.000 2.284 159 V HA 0.273 4.392 4.120 -0.002 0.000 0.260 159 V C 0.887 177.039 176.094 0.097 0.000 1.084 159 V CA -0.298 62.092 62.300 0.150 0.000 0.894 159 V CB 0.693 32.618 31.823 0.171 0.000 1.119 159 V HN 0.913 nan 8.190 nan 0.000 0.484 160 G N 5.900 114.754 108.800 0.089 0.000 3.058 160 G HA2 0.445 4.404 3.960 -0.002 0.000 0.316 160 G HA3 0.445 4.404 3.960 -0.002 0.000 0.316 160 G C 0.106 175.027 174.900 0.035 0.000 0.951 160 G CA -0.260 44.870 45.100 0.050 0.000 1.535 160 G HN 0.534 nan 8.290 nan 0.000 0.500 161 I N 3.307 123.897 120.570 0.033 0.000 3.207 161 I HA 0.216 4.385 4.170 -0.002 0.000 0.343 161 I C -2.169 173.952 176.117 0.007 0.000 1.378 161 I CA -2.677 58.637 61.300 0.024 0.000 1.004 161 I CB -0.048 37.972 38.000 0.034 0.000 1.836 161 I HN 0.241 nan 8.210 nan 0.000 0.513 162 P HA 0.121 nan 4.420 nan 0.000 0.272 162 P C -0.073 177.204 177.300 -0.039 0.000 1.240 162 P CA 0.080 63.168 63.100 -0.019 0.000 0.791 162 P CB 2.287 33.974 31.700 -0.021 0.000 0.978 163 V N 0.164 120.037 119.914 -0.067 0.000 2.881 163 V HA 0.872 4.991 4.120 -0.002 0.000 0.316 163 V C 0.248 176.225 176.094 -0.195 0.000 1.070 163 V CA 0.511 62.738 62.300 -0.122 0.000 0.976 163 V CB 1.141 32.892 31.823 -0.121 0.000 1.038 163 V HN 1.085 nan 8.190 nan 0.000 0.446 164 G N 3.147 111.729 108.800 -0.363 0.000 2.340 164 G HA2 0.084 4.043 3.960 -0.002 0.000 0.282 164 G HA3 0.084 4.043 3.960 -0.002 0.000 0.282 164 G C -1.002 173.432 174.900 -0.777 0.000 1.312 164 G CA -0.028 44.753 45.100 -0.531 0.000 0.942 164 G HN 0.661 nan 8.290 nan 0.000 0.495 165 F N -1.016 118.813 119.950 -0.202 0.000 2.229 165 F HA 0.517 5.043 4.527 -0.001 0.000 0.199 165 F C 2.302 178.057 175.800 -0.074 0.000 1.184 165 F CA -0.002 57.729 58.000 -0.448 0.000 1.216 165 F CB -0.356 38.361 39.000 -0.471 0.000 1.633 165 F HN 0.345 nan 8.300 nan 0.000 0.431 166 I N 1.945 122.641 120.570 0.211 0.000 2.163 166 I HA -0.300 3.869 4.170 -0.002 0.000 0.243 166 I C 1.807 177.988 176.117 0.107 0.000 1.085 166 I CA 2.216 63.619 61.300 0.172 0.000 1.347 166 I CB -1.081 36.991 38.000 0.119 0.000 1.044 166 I HN 0.463 nan 8.210 nan 0.000 0.408 167 N N 2.041 120.783 118.700 0.071 0.000 2.084 167 N HA -0.144 4.595 4.740 -0.002 0.000 0.190 167 N C 1.901 177.424 175.510 0.022 0.000 1.030 167 N CA 1.750 54.821 53.050 0.035 0.000 0.849 167 N CB -0.882 37.616 38.487 0.019 0.000 1.012 167 N HN 0.330 nan 8.380 nan 0.000 0.423 168 A N 0.442 123.268 122.820 0.010 0.000 1.877 168 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 168 A C 2.391 179.993 177.584 0.030 0.000 1.186 168 A CA 1.833 53.870 52.037 -0.001 0.000 0.620 168 A CB -1.039 17.936 19.000 -0.042 0.000 0.822 168 A HN 0.339 nan 8.150 nan 0.000 0.443 169 S N -0.599 115.151 115.700 0.084 0.000 2.356 169 S HA -0.169 4.300 4.470 -0.002 0.000 0.223 169 S C 2.019 176.637 174.600 0.031 0.000 1.032 169 S CA 1.694 59.938 58.200 0.074 0.000 1.005 169 S CB -0.252 63.022 63.200 0.122 0.000 0.867 169 S HN 0.644 nan 8.310 nan 0.000 0.449 170 K N 1.126 121.548 120.400 0.036 0.000 2.097 170 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 170 K C 2.199 178.795 176.600 -0.006 0.000 1.049 170 K CA 1.108 57.404 56.287 0.015 0.000 0.933 170 K CB -0.291 32.222 32.500 0.021 0.000 0.717 170 K HN 0.313 nan 8.250 nan 0.000 0.442 171 A N 1.202 124.017 122.820 -0.007 0.000 1.930 171 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 171 A C 1.801 179.357 177.584 -0.047 0.000 1.175 171 A CA 1.506 53.529 52.037 -0.024 0.000 0.627 171 A CB -0.246 18.742 19.000 -0.020 0.000 0.815 171 A HN 0.259 nan 8.150 nan 0.000 0.443 172 K N -0.338 120.035 120.400 -0.045 0.000 2.217 172 K HA -0.050 4.269 4.320 -0.002 0.000 0.202 172 K C 1.772 178.307 176.600 -0.109 0.000 1.051 172 K CA 1.086 57.326 56.287 -0.079 0.000 0.952 172 K CB -0.053 32.419 32.500 -0.047 0.000 0.736 172 K HN 0.579 nan 8.250 nan 0.000 0.453 173 E N 0.097 120.256 120.200 -0.068 0.000 2.150 173 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 173 E C 2.127 178.677 176.600 -0.082 0.000 0.985 173 E CA 0.965 57.326 56.400 -0.065 0.000 0.814 173 E CB -0.028 29.653 29.700 -0.032 0.000 0.752 173 E HN 0.421 nan 8.360 nan 0.000 0.466 174 G N 1.619 110.375 108.800 -0.074 0.000 2.408 174 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.217 174 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.217 174 G C 1.565 176.398 174.900 -0.112 0.000 1.150 174 G CA 0.091 45.151 45.100 -0.066 0.000 0.776 174 G HN 0.120 nan 8.290 nan 0.000 0.542 175 L N 1.236 122.349 121.223 -0.184 0.000 1.989 175 L HA -0.123 4.216 4.340 -0.002 0.000 0.211 175 L C 3.052 179.584 176.870 -0.564 0.000 1.071 175 L CA 1.919 56.565 54.840 -0.324 0.000 0.749 175 L CB -0.317 41.509 42.059 -0.388 0.000 0.890 175 L HN 0.256 nan 8.230 nan 0.000 0.431 176 V N -4.400 115.154 119.914 -0.600 0.000 3.026 176 V HA -0.149 3.970 4.120 -0.002 0.000 0.265 176 V C 2.099 178.134 176.094 -0.097 0.000 1.121 176 V CA 1.696 63.712 62.300 -0.473 0.000 1.142 176 V CB -0.356 31.362 31.823 -0.174 0.000 0.730 176 V HN 0.435 nan 8.190 nan 0.000 0.503 177 S N 0.097 115.745 115.700 -0.086 0.000 2.523 177 S HA 0.182 4.651 4.470 -0.002 0.000 0.217 177 S C 1.269 175.893 174.600 0.041 0.000 0.996 177 S CA 0.287 58.486 58.200 -0.002 0.000 0.921 177 S CB -0.244 62.948 63.200 -0.013 0.000 0.829 177 S HN 0.967 nan 8.310 nan 0.000 0.495 178 S N -0.238 115.491 115.700 0.048 0.000 2.652 178 S HA 0.267 4.736 4.470 -0.002 0.000 0.267 178 S C 0.731 175.480 174.600 0.248 0.000 1.201 178 S CA -0.367 57.915 58.200 0.136 0.000 0.996 178 S CB 0.065 63.340 63.200 0.124 0.000 1.054 178 S HN 0.552 nan 8.310 nan 0.000 0.561 179 H N -0.978 118.206 119.070 0.191 0.000 2.551 179 H HA 0.397 4.952 4.556 -0.001 0.000 0.271 179 H C -0.070 175.447 175.328 0.315 0.000 0.984 179 H CA -0.439 55.704 56.048 0.159 0.000 1.164 179 H CB 0.002 29.741 29.762 -0.037 0.000 1.437 179 H HN 0.447 nan 8.280 nan 0.000 0.550 180 I N 2.365 123.175 120.570 0.401 0.000 2.519 180 I HA -0.005 4.164 4.170 -0.002 0.000 0.287 180 I C 0.154 176.506 176.117 0.392 0.000 1.047 180 I CA -0.392 61.111 61.300 0.338 0.000 1.381 180 I CB 1.095 39.234 38.000 0.231 0.000 1.417 180 I HN 0.160 nan 8.210 nan 0.000 0.540 181 E N 5.894 126.283 120.200 0.314 0.000 2.338 181 E HA 0.277 4.626 4.350 -0.002 0.000 0.272 181 E C -0.992 175.868 176.600 0.434 0.000 1.029 181 E CA 0.125 56.716 56.400 0.319 0.000 0.872 181 E CB 1.130 30.974 29.700 0.239 0.000 1.015 181 E HN 0.506 nan 8.360 nan 0.000 0.417 182 Y N -0.054 120.439 120.300 0.321 0.000 2.779 182 Y HA 0.645 5.194 4.550 -0.002 0.000 0.340 182 Y C -1.695 173.970 175.900 -0.392 0.000 1.252 182 Y CA -1.282 56.871 58.100 0.090 0.000 1.072 182 Y CB 1.146 39.637 38.460 0.052 0.000 1.343 182 Y HN 0.417 nan 8.280 nan 0.000 0.450 183 I N 1.662 121.967 120.570 -0.441 0.000 2.656 183 I HA 0.733 4.902 4.170 -0.002 0.000 0.292 183 I C -1.310 174.865 176.117 0.096 0.000 1.144 183 I CA -0.218 60.826 61.300 -0.427 0.000 1.038 183 I CB 2.010 39.487 38.000 -0.872 0.000 1.244 183 I HN 0.867 nan 8.210 nan 0.000 0.420 184 S N 4.343 120.164 115.700 0.202 0.000 2.688 184 S HA 0.747 5.216 4.470 -0.002 0.000 0.275 184 S C -1.810 172.852 174.600 0.104 0.000 1.175 184 S CA -0.461 57.825 58.200 0.144 0.000 0.818 184 S CB 2.075 65.347 63.200 0.120 0.000 1.157 184 S HN 0.387 nan 8.310 nan 0.000 0.482 185 V N 2.422 122.375 119.914 0.064 0.000 2.443 185 V HA 0.442 4.561 4.120 -0.002 0.000 0.293 185 V C -0.141 175.973 176.094 0.032 0.000 1.021 185 V CA -0.672 61.659 62.300 0.051 0.000 0.848 185 V CB 1.357 33.206 31.823 0.043 0.000 0.998 185 V HN 0.854 nan 8.190 nan 0.000 0.424 186 E N 2.676 122.892 120.200 0.027 0.000 2.392 186 E HA 0.468 4.817 4.350 -0.002 0.000 0.264 186 E C 0.808 177.405 176.600 -0.005 0.000 1.024 186 E CA 1.192 57.596 56.400 0.007 0.000 0.903 186 E CB 1.044 30.745 29.700 0.001 0.000 0.963 186 E HN 1.049 nan 8.360 nan 0.000 0.432 187 G N 2.007 110.795 108.800 -0.019 0.000 2.451 187 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.208 187 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.208 187 G C 0.130 175.052 174.900 0.036 0.000 1.248 187 G CA 0.037 45.100 45.100 -0.061 0.000 0.989 187 G HN 0.804 nan 8.290 nan 0.000 0.559 188 H N 0.718 119.803 119.070 0.025 0.000 2.497 188 H HA 0.131 4.686 4.556 -0.002 0.000 0.282 188 H C 1.387 176.676 175.328 -0.065 0.000 1.003 188 H CA 0.234 56.274 56.048 -0.013 0.000 1.307 188 H CB 0.138 29.943 29.762 0.072 0.000 1.437 188 H HN 0.133 nan 8.280 nan 0.000 0.544 189 R N 1.542 122.100 120.500 0.096 0.000 2.623 189 R HA 0.251 4.590 4.340 -0.002 0.000 0.271 189 R C 0.456 176.764 176.300 0.013 0.000 1.043 189 R CA 0.479 56.602 56.100 0.038 0.000 1.083 189 R CB 0.765 31.089 30.300 0.040 0.000 0.974 189 R HN 0.491 nan 8.270 nan 0.000 0.436 190 G N -1.190 107.607 108.800 -0.005 0.000 2.510 190 G HA2 0.517 4.476 3.960 -0.002 0.000 0.277 190 G HA3 0.517 4.476 3.960 -0.002 0.000 0.277 190 G C -0.744 174.151 174.900 -0.008 0.000 1.223 190 G CA 0.148 45.245 45.100 -0.004 0.000 0.887 190 G HN 0.822 nan 8.290 nan 0.000 0.485 191 G N -1.772 107.023 108.800 -0.007 0.000 2.465 191 G HA2 0.402 4.361 3.960 -0.002 0.000 0.681 191 G HA3 0.402 4.361 3.960 -0.002 0.000 0.681 191 G C 0.644 175.551 174.900 0.011 0.000 1.340 191 G CA 0.615 45.712 45.100 -0.004 0.000 0.884 191 G HN 1.424 nan 8.290 nan 0.000 0.650 192 S N 0.965 116.672 115.700 0.013 0.000 2.382 192 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 192 S C -0.089 174.530 174.600 0.033 0.000 1.027 192 S CA 2.155 60.369 58.200 0.023 0.000 0.991 192 S CB -0.521 62.692 63.200 0.022 0.000 0.823 192 S HN 0.536 nan 8.310 nan 0.000 0.469 193 P HA -0.045 nan 4.420 nan 0.000 0.215 193 P C 1.273 178.601 177.300 0.048 0.000 1.153 193 P CA 0.938 64.064 63.100 0.042 0.000 0.853 193 P CB -0.071 31.647 31.700 0.030 0.000 0.788 194 I N -0.706 119.888 120.570 0.040 0.000 2.163 194 I HA -0.235 3.934 4.170 -0.002 0.000 0.240 194 I C 2.365 178.518 176.117 0.061 0.000 1.081 194 I CA 1.503 62.833 61.300 0.049 0.000 1.353 194 I CB -0.981 37.044 38.000 0.042 0.000 1.054 194 I HN -0.102 nan 8.210 nan 0.000 0.407 195 A N 0.866 123.719 122.820 0.055 0.000 1.908 195 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 195 A C 2.513 180.140 177.584 0.071 0.000 1.181 195 A CA 2.137 54.214 52.037 0.066 0.000 0.627 195 A CB -0.876 18.155 19.000 0.052 0.000 0.818 195 A HN 0.465 nan 8.150 nan 0.000 0.445 196 A N 0.127 122.978 122.820 0.051 0.000 1.930 196 A HA -0.039 4.280 4.320 -0.002 0.000 0.217 196 A C 2.490 180.088 177.584 0.022 0.000 1.175 196 A CA 2.145 54.201 52.037 0.031 0.000 0.627 196 A CB -0.920 18.094 19.000 0.024 0.000 0.815 196 A HN 1.020 nan 8.150 nan 0.000 0.443 197 S N 0.106 115.834 115.700 0.046 0.000 2.399 197 S HA -0.109 4.360 4.470 -0.002 0.000 0.231 197 S C 1.844 176.496 174.600 0.088 0.000 1.022 197 S CA 1.329 59.559 58.200 0.050 0.000 0.983 197 S CB -0.733 62.512 63.200 0.076 0.000 0.803 197 S HN 0.469 nan 8.310 nan 0.000 0.480 198 I N 1.348 121.995 120.570 0.129 0.000 2.226 198 I HA -0.131 4.038 4.170 -0.002 0.000 0.245 198 I C 2.433 178.759 176.117 0.348 0.000 1.100 198 I CA 1.070 62.503 61.300 0.223 0.000 1.374 198 I CB -0.396 37.750 38.000 0.242 0.000 1.057 198 I HN 0.224 nan 8.210 nan 0.000 0.413 199 V N 0.814 120.877 119.914 0.248 0.000 2.358 199 V HA -0.267 3.852 4.120 -0.002 0.000 0.246 199 V C 1.902 178.121 176.094 0.209 0.000 1.047 199 V CA 2.187 64.629 62.300 0.237 0.000 1.035 199 V CB -0.995 30.875 31.823 0.078 0.000 0.658 199 V HN 0.464 nan 8.190 nan 0.000 0.452 200 N N 0.519 119.253 118.700 0.056 0.000 2.205 200 N HA -0.146 4.593 4.740 -0.002 0.000 0.186 200 N C 1.896 177.466 175.510 0.099 0.000 1.015 200 N CA 1.095 54.117 53.050 -0.047 0.000 0.862 200 N CB -0.339 37.985 38.487 -0.271 0.000 0.986 200 N HN 0.553 nan 8.380 nan 0.000 0.429 201 G N 0.093 109.004 108.800 0.186 0.000 2.432 201 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.219 201 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.219 201 G C 1.055 176.129 174.900 0.289 0.000 1.135 201 G CA 0.381 45.632 45.100 0.251 0.000 0.767 201 G HN 0.239 nan 8.290 nan 0.000 0.550 202 F N 1.650 121.769 119.950 0.281 0.000 2.365 202 F HA 0.108 4.634 4.527 -0.001 0.000 0.300 202 F C 2.769 178.698 175.800 0.214 0.000 1.090 202 F CA 0.538 58.740 58.000 0.338 0.000 1.408 202 F CB -0.321 38.755 39.000 0.125 0.000 1.060 202 F HN 0.176 nan 8.300 nan 0.000 0.534 203 G N 0.232 109.177 108.800 0.242 0.000 2.469 203 G HA2 -0.367 3.592 3.960 -0.002 0.000 0.219 203 G HA3 -0.367 3.592 3.960 -0.002 0.000 0.219 203 G C 1.730 176.622 174.900 -0.012 0.000 1.150 203 G CA 1.002 46.161 45.100 0.099 0.000 0.763 203 G HN 0.338 nan 8.290 nan 0.000 0.561 204 R N -0.328 120.067 120.500 -0.174 0.000 2.249 204 R HA -0.007 4.332 4.340 -0.002 0.000 0.230 204 R C 0.997 176.896 176.300 -0.668 0.000 1.121 204 R CA 1.020 56.812 56.100 -0.514 0.000 0.997 204 R CB -0.331 29.425 30.300 -0.907 0.000 0.867 204 R HN 0.429 nan 8.270 nan 0.000 0.465 205 F N -0.048 119.904 119.950 0.002 0.000 2.647 205 F HA 0.327 4.852 4.527 -0.002 0.000 0.300 205 F C 0.197 176.025 175.800 0.046 0.000 1.106 205 F CA -0.545 57.479 58.000 0.041 0.000 1.313 205 F CB 0.457 39.537 39.000 0.133 0.000 1.007 205 F HN -0.129 nan 8.300 nan 0.000 0.536 206 L N 0.000 121.296 121.223 0.121 0.000 2.949 206 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 206 L CA 0.000 54.888 54.840 0.080 0.000 0.813 206 L CB 0.000 42.100 42.059 0.069 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502