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 1ypu_1_B DATA FIRST_RESID 136 DATA SEQUENCE RVANCSAPcP QDWIWHGENc YLFSSGSFNW EKSQEKcLSL DAKLLKINST DATA SEQUENCE ADLDFIQQAI SYSSFPFWMG LSRRNPSYPW LWEDGSPLMP HLFRVRGAVS DATA SEQUENCE QTYPSGTcAY IQRGAVYAEN cILAAFSIcQ KKANL 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 136 R HA 0.000 nan 4.340 nan 0.000 0.208 136 R C 0.000 176.282 176.300 -0.030 0.000 0.893 136 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 136 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 137 V N 1.532 121.429 119.914 -0.030 0.000 2.540 137 V HA 0.270 4.395 4.120 0.007 0.000 0.297 137 V C 1.398 177.470 176.094 -0.037 0.000 1.024 137 V CA 0.433 62.713 62.300 -0.034 0.000 1.105 137 V CB 0.743 32.547 31.823 -0.031 0.000 0.938 137 V HN 0.639 nan 8.190 nan 0.000 0.482 138 A N 5.066 127.859 122.820 -0.045 0.000 2.483 138 A HA 0.204 4.528 4.320 0.007 0.000 0.238 138 A C 1.201 178.758 177.584 -0.045 0.000 1.070 138 A CA -0.252 51.756 52.037 -0.049 0.000 0.770 138 A CB 0.008 18.971 19.000 -0.062 0.000 1.008 138 A HN 0.882 nan 8.150 nan 0.000 0.497 139 N N 0.050 118.725 118.700 -0.042 0.000 2.251 139 N HA -0.037 4.707 4.740 0.007 0.000 0.181 139 N C 0.180 175.663 175.510 -0.044 0.000 1.019 139 N CA 1.365 54.392 53.050 -0.038 0.000 0.862 139 N CB 0.015 38.483 38.487 -0.032 0.000 0.992 139 N HN 0.641 nan 8.380 nan 0.000 0.429 140 C N 2.515 121.784 119.300 -0.052 0.000 3.430 140 C HA 0.285 4.749 4.460 0.007 0.000 0.268 140 C C -0.248 174.694 174.990 -0.081 0.000 1.101 140 C CA -0.814 58.166 59.018 -0.062 0.000 1.286 140 C CB -1.385 26.325 27.740 -0.051 0.000 1.795 140 C HN 0.336 nan 8.230 nan 0.000 0.569 141 S N 3.026 118.668 115.700 -0.096 0.000 2.531 141 S HA 0.618 5.092 4.470 0.007 0.000 0.279 141 S C 0.510 175.012 174.600 -0.163 0.000 1.305 141 S CA 0.135 58.262 58.200 -0.121 0.000 1.058 141 S CB 1.306 64.432 63.200 -0.123 0.000 0.899 141 S HN 1.453 nan 8.310 nan 0.000 0.493 142 A N 4.160 126.877 122.820 -0.173 0.000 2.445 142 A HA 0.451 4.775 4.320 0.007 0.000 0.242 142 A C -1.109 176.274 177.584 -0.335 0.000 1.075 142 A CA -1.458 50.441 52.037 -0.230 0.000 0.777 142 A CB -0.569 18.328 19.000 -0.171 0.000 1.013 142 A HN 0.684 nan 8.150 nan 0.000 0.493 143 P HA -0.043 nan 4.420 nan 0.000 0.216 143 P C -0.140 176.857 177.300 -0.506 0.000 1.150 143 P CA 1.078 63.758 63.100 -0.701 0.000 0.837 143 P CB 0.062 30.835 31.700 -1.545 0.000 0.786 144 c N -2.569 115.797 118.600 -0.389 0.000 2.994 144 c HA 0.539 5.113 4.570 0.007 0.000 0.304 144 c C -2.404 171.540 174.090 -0.244 0.000 1.273 144 c CA -1.683 54.468 56.329 -0.296 0.000 1.537 144 c CB 1.316 43.780 42.510 -0.077 0.000 2.001 144 c HN 0.048 nan 8.230 nan 0.000 0.471 145 P HA 0.231 nan 4.420 nan 0.000 0.274 145 P C -0.776 176.553 177.300 0.049 0.000 1.246 145 P CA -0.238 62.717 63.100 -0.241 0.000 0.795 145 P CB 0.348 31.770 31.700 -0.464 0.000 1.006 146 Q N 0.963 120.825 119.800 0.103 0.000 2.386 146 Q HA -0.026 4.318 4.340 0.007 0.000 0.282 146 Q C 0.021 176.206 176.000 0.309 0.000 1.050 146 Q CA 0.659 56.562 55.803 0.167 0.000 0.918 146 Q CB 0.009 28.811 28.738 0.108 0.000 1.266 146 Q HN 0.452 nan 8.270 nan 0.000 0.423 147 D N -1.001 119.550 120.400 0.250 0.000 2.653 147 D HA -0.169 4.475 4.640 0.007 0.000 0.184 147 D C -0.893 175.563 176.300 0.259 0.000 0.993 147 D CA 1.220 55.350 54.000 0.217 0.000 1.027 147 D CB -0.987 39.911 40.800 0.164 0.000 1.089 147 D HN 0.458 nan 8.370 nan 0.000 0.447 148 W N 0.612 121.988 121.300 0.126 0.000 2.213 148 W HA 0.652 5.314 4.660 0.002 0.000 0.356 148 W C 0.870 177.523 176.519 0.223 0.000 1.273 148 W CA -0.389 57.066 57.345 0.183 0.000 1.391 148 W CB 0.418 29.959 29.460 0.134 0.000 1.187 148 W HN -0.212 nan 8.180 nan 0.000 0.649 149 I N 1.587 122.502 120.570 0.574 0.000 2.433 149 I HA 0.176 4.351 4.170 0.007 0.000 0.292 149 I C -1.021 175.409 176.117 0.523 0.000 1.001 149 I CA -0.913 60.683 61.300 0.492 0.000 1.119 149 I CB 1.165 39.484 38.000 0.531 0.000 1.289 149 I HN 0.309 nan 8.210 nan 0.000 0.438 150 W N 7.697 129.109 121.300 0.188 0.000 2.361 150 W HA 0.482 5.144 4.660 0.005 0.000 0.309 150 W C -1.082 175.445 176.519 0.013 0.000 1.122 150 W CA -0.679 56.722 57.345 0.093 0.000 1.208 150 W CB 0.525 30.009 29.460 0.040 0.000 1.246 150 W HN 0.502 nan 8.180 nan 0.000 0.490 151 H N 5.104 124.020 119.070 -0.256 0.000 3.149 151 H HA 0.474 5.034 4.556 0.006 0.000 0.334 151 H C 0.675 175.846 175.328 -0.260 0.000 1.000 151 H CA 0.297 55.996 56.048 -0.580 0.000 1.415 151 H CB 0.921 30.090 29.762 -0.989 0.000 1.819 151 H HN 0.922 nan 8.280 nan 0.000 0.486 152 G N 3.758 112.167 108.800 -0.652 0.000 2.561 152 G HA2 -0.365 3.599 3.960 0.007 0.000 0.289 152 G HA3 -0.365 3.599 3.960 0.007 0.000 0.289 152 G C 0.772 175.750 174.900 0.130 0.000 1.169 152 G CA 0.608 45.583 45.100 -0.208 0.000 0.980 152 G HN 0.658 nan 8.290 nan 0.000 0.550 153 E N 1.615 121.898 120.200 0.139 0.000 2.478 153 E HA 0.116 4.470 4.350 0.007 0.000 0.194 153 E C 0.591 177.260 176.600 0.115 0.000 1.045 153 E CA 0.150 56.633 56.400 0.138 0.000 0.868 153 E CB 0.066 29.811 29.700 0.076 0.000 0.885 153 E HN 0.377 nan 8.360 nan 0.000 0.505 154 N N -0.261 118.523 118.700 0.140 0.000 2.545 154 N HA 0.336 5.080 4.740 0.007 0.000 0.289 154 N C -1.025 174.472 175.510 -0.020 0.000 1.279 154 N CA -0.520 52.507 53.050 -0.039 0.000 0.824 154 N CB 1.569 39.904 38.487 -0.253 0.000 1.395 154 N HN -0.102 nan 8.380 nan 0.000 0.526 155 c N 1.001 119.472 118.600 -0.215 0.000 2.455 155 c HA 0.596 5.170 4.570 0.007 0.000 0.320 155 c C -0.939 173.149 174.090 -0.004 0.000 1.226 155 c CA -0.679 55.679 56.329 0.049 0.000 1.569 155 c CB -0.565 41.939 42.510 -0.009 0.000 2.200 155 c HN 0.586 nan 8.230 nan 0.000 0.491 156 Y N 1.988 122.630 120.300 0.570 0.000 2.425 156 Y HA 0.695 5.249 4.550 0.006 0.000 0.344 156 Y C -0.282 175.747 175.900 0.215 0.000 0.969 156 Y CA -0.954 57.391 58.100 0.407 0.000 1.052 156 Y CB 1.331 40.058 38.460 0.446 0.000 1.215 156 Y HN 0.468 nan 8.280 nan 0.000 0.451 157 L N 4.091 125.218 121.223 -0.161 0.000 2.372 157 L HA 0.603 4.947 4.340 0.007 0.000 0.273 157 L C -1.818 174.966 176.870 -0.143 0.000 0.989 157 L CA -0.640 53.914 54.840 -0.477 0.000 0.841 157 L CB 0.186 41.354 42.059 -1.485 0.000 1.225 157 L HN 0.377 nan 8.230 nan 0.000 0.414 158 F N 2.854 122.764 119.950 -0.068 0.000 2.410 158 F HA 0.464 4.995 4.527 0.007 0.000 0.348 158 F C 1.215 177.078 175.800 0.105 0.000 1.106 158 F CA -0.176 57.871 58.000 0.080 0.000 1.163 158 F CB 1.188 40.245 39.000 0.095 0.000 1.129 158 F HN 0.631 nan 8.300 nan 0.000 0.516 159 S N 0.855 116.746 115.700 0.318 0.000 2.587 159 S HA 0.175 4.649 4.470 0.007 0.000 0.260 159 S C 0.750 175.535 174.600 0.310 0.000 1.353 159 S CA -0.098 58.229 58.200 0.211 0.000 0.995 159 S CB 0.838 64.126 63.200 0.146 0.000 0.912 159 S HN 0.678 nan 8.310 nan 0.000 0.568 160 S N -0.788 114.992 115.700 0.135 0.000 2.650 160 S HA 0.568 5.042 4.470 0.007 0.000 0.240 160 S C 0.498 175.039 174.600 -0.099 0.000 1.007 160 S CA -0.186 58.110 58.200 0.160 0.000 0.984 160 S CB -0.154 63.111 63.200 0.108 0.000 0.910 160 S HN 1.339 nan 8.310 nan 0.000 0.509 161 G N 0.948 109.413 108.800 -0.559 0.000 2.649 161 G HA2 0.546 4.510 3.960 0.007 0.000 0.290 161 G HA3 0.546 4.510 3.960 0.007 0.000 0.290 161 G C -1.363 172.806 174.900 -1.218 0.000 1.426 161 G CA -0.413 44.162 45.100 -0.875 0.000 0.794 161 G HN 0.539 nan 8.290 nan 0.000 0.483 162 S N -0.699 114.380 115.700 -1.035 0.000 2.451 162 S HA 0.871 5.345 4.470 0.007 0.000 0.301 162 S C -1.122 173.087 174.600 -0.653 0.000 1.116 162 S CA -0.608 57.240 58.200 -0.586 0.000 1.093 162 S CB 1.082 64.122 63.200 -0.266 0.000 1.017 162 S HN 0.478 nan 8.310 nan 0.000 0.482 163 F N 0.948 120.889 119.950 -0.016 0.000 2.629 163 F HA 0.492 5.022 4.527 0.005 0.000 0.316 163 F C 0.254 176.206 175.800 0.254 0.000 1.081 163 F CA -1.238 56.803 58.000 0.068 0.000 0.954 163 F CB 1.054 40.064 39.000 0.017 0.000 1.337 163 F HN 0.707 nan 8.300 nan 0.000 0.474 164 N N -0.553 118.386 118.700 0.398 0.000 2.326 164 N HA -0.072 4.672 4.740 0.007 0.000 0.239 164 N C 0.510 176.155 175.510 0.226 0.000 1.301 164 N CA -0.453 52.830 53.050 0.389 0.000 0.909 164 N CB 0.337 38.958 38.487 0.224 0.000 1.156 164 N HN 0.841 nan 8.380 nan 0.000 0.462 165 W N -0.036 121.057 121.300 -0.346 0.000 2.335 165 W HA -0.179 4.486 4.660 0.008 0.000 0.311 165 W C 2.139 178.490 176.519 -0.280 0.000 1.213 165 W CA 2.065 58.974 57.345 -0.726 0.000 1.274 165 W CB -0.118 28.735 29.460 -1.012 0.000 1.148 165 W HN 0.834 nan 8.180 nan 0.000 0.498 166 E N 0.256 120.514 120.200 0.096 0.000 2.058 166 E HA -0.287 4.067 4.350 0.007 0.000 0.194 166 E C 2.049 178.590 176.600 -0.098 0.000 0.997 166 E CA 1.863 58.284 56.400 0.035 0.000 0.801 166 E CB -0.271 29.488 29.700 0.098 0.000 0.746 166 E HN 0.256 nan 8.360 nan 0.000 0.450 167 K N 0.070 120.446 120.400 -0.040 0.000 2.097 167 K HA -0.060 4.264 4.320 0.007 0.000 0.205 167 K C 2.399 178.889 176.600 -0.183 0.000 1.050 167 K CA 1.283 57.527 56.287 -0.071 0.000 0.938 167 K CB -0.027 32.497 32.500 0.041 0.000 0.718 167 K HN 0.015 nan 8.250 nan 0.000 0.442 168 S N 1.304 116.901 115.700 -0.171 0.000 2.368 168 S HA -0.219 4.255 4.470 0.007 0.000 0.225 168 S C 2.008 176.415 174.600 -0.321 0.000 1.030 168 S CA 1.214 59.288 58.200 -0.209 0.000 0.999 168 S CB -0.158 62.986 63.200 -0.094 0.000 0.844 168 S HN 0.349 nan 8.310 nan 0.000 0.459 169 Q N 0.890 120.393 119.800 -0.495 0.000 2.050 169 Q HA -0.171 4.173 4.340 0.007 0.000 0.202 169 Q C 1.947 177.790 176.000 -0.263 0.000 0.980 169 Q CA 1.381 56.888 55.803 -0.493 0.000 0.840 169 Q CB -0.109 28.200 28.738 -0.716 0.000 0.898 169 Q HN 0.604 nan 8.270 nan 0.000 0.424 170 E N 0.249 120.321 120.200 -0.213 0.000 2.085 170 E HA -0.246 4.108 4.350 0.007 0.000 0.194 170 E C 1.976 178.496 176.600 -0.134 0.000 0.994 170 E CA 1.295 57.612 56.400 -0.139 0.000 0.801 170 E CB -0.046 29.586 29.700 -0.113 0.000 0.743 170 E HN 0.089 nan 8.360 nan 0.000 0.453 171 K N 1.190 121.483 120.400 -0.179 0.000 2.009 171 K HA -0.162 4.162 4.320 0.007 0.000 0.210 171 K C 2.035 178.572 176.600 -0.105 0.000 1.049 171 K CA 1.852 58.037 56.287 -0.171 0.000 0.929 171 K CB -0.787 31.559 32.500 -0.257 0.000 0.714 171 K HN 0.152 nan 8.250 nan 0.000 0.440 172 c N 0.479 119.015 118.600 -0.107 0.000 2.413 172 c HA -0.044 4.530 4.570 0.007 0.000 0.276 172 c C 2.619 176.706 174.090 -0.005 0.000 1.236 172 c CA 0.766 57.071 56.329 -0.040 0.000 1.735 172 c CB -1.101 41.378 42.510 -0.051 0.000 2.031 172 c HN 0.482 nan 8.230 nan 0.000 0.474 173 L N 1.846 123.045 121.223 -0.040 0.000 2.083 173 L HA -0.157 4.187 4.340 0.007 0.000 0.209 173 L C 2.800 179.665 176.870 -0.008 0.000 1.083 173 L CA 1.998 56.826 54.840 -0.021 0.000 0.752 173 L CB -0.812 41.224 42.059 -0.038 0.000 0.899 173 L HN 0.526 nan 8.230 nan 0.000 0.433 174 S N 0.159 115.846 115.700 -0.021 0.000 2.419 174 S HA -0.152 4.322 4.470 0.007 0.000 0.235 174 S C 1.700 176.310 174.600 0.016 0.000 1.019 174 S CA 0.979 59.173 58.200 -0.011 0.000 0.982 174 S CB -0.558 62.625 63.200 -0.028 0.000 0.789 174 S HN 0.448 nan 8.310 nan 0.000 0.490 175 L N 1.240 122.490 121.223 0.045 0.000 2.611 175 L HA 0.239 4.583 4.340 0.007 0.000 0.229 175 L C 0.472 177.386 176.870 0.073 0.000 1.137 175 L CA 0.238 55.137 54.840 0.097 0.000 0.901 175 L CB -0.613 41.577 42.059 0.218 0.000 1.098 175 L HN 0.229 nan 8.230 nan 0.000 0.456 176 D N 0.415 120.838 120.400 0.039 0.000 2.716 176 D HA -0.164 4.480 4.640 0.007 0.000 0.239 176 D C -0.072 176.244 176.300 0.028 0.000 1.125 176 D CA 0.832 54.842 54.000 0.016 0.000 0.681 176 D CB -0.537 40.257 40.800 -0.009 0.000 1.070 176 D HN 0.458 nan 8.370 nan 0.000 0.432 177 A N -0.101 122.757 122.820 0.065 0.000 2.681 177 A HA 0.918 5.242 4.320 0.007 0.000 0.278 177 A C -0.314 177.307 177.584 0.063 0.000 1.272 177 A CA 0.047 52.140 52.037 0.095 0.000 0.750 177 A CB 1.342 20.495 19.000 0.256 0.000 1.351 177 A HN 0.319 nan 8.150 nan 0.000 0.514 178 K N -0.801 119.641 120.400 0.071 0.000 2.533 178 K HA 0.725 5.049 4.320 0.007 0.000 0.284 178 K C -1.471 175.158 176.600 0.048 0.000 1.025 178 K CA -0.815 55.499 56.287 0.044 0.000 0.900 178 K CB 0.871 33.406 32.500 0.058 0.000 1.519 178 K HN 0.471 nan 8.250 nan 0.000 0.432 179 L N 1.411 122.660 121.223 0.043 0.000 2.453 179 L HA 0.190 4.534 4.340 0.007 0.000 0.261 179 L C 0.239 177.210 176.870 0.169 0.000 1.179 179 L CA -1.010 53.876 54.840 0.076 0.000 0.813 179 L CB 0.482 42.567 42.059 0.043 0.000 1.110 179 L HN 0.572 nan 8.230 nan 0.000 0.466 180 L N 3.358 124.700 121.223 0.198 0.000 2.615 180 L HA -0.075 4.269 4.340 0.007 0.000 0.284 180 L C -0.017 177.017 176.870 0.273 0.000 1.237 180 L CA 1.027 56.010 54.840 0.239 0.000 0.905 180 L CB -0.163 42.037 42.059 0.236 0.000 1.149 180 L HN 0.518 nan 8.230 nan 0.000 0.499 181 K N 6.635 127.097 120.400 0.102 0.000 2.604 181 K HA 0.381 4.705 4.320 0.007 0.000 0.247 181 K C -1.077 175.393 176.600 -0.217 0.000 0.956 181 K CA -0.529 55.575 56.287 -0.306 0.000 0.896 181 K CB 0.588 32.785 32.500 -0.505 0.000 1.131 181 K HN 0.695 nan 8.250 nan 0.000 0.440 182 I N 4.393 124.939 120.570 -0.041 0.000 2.329 182 I HA 0.028 4.202 4.170 0.007 0.000 0.295 182 I C 0.967 177.137 176.117 0.088 0.000 1.109 182 I CA 0.030 61.428 61.300 0.163 0.000 1.297 182 I CB 0.328 38.551 38.000 0.372 0.000 1.433 182 I HN 0.716 nan 8.210 nan 0.000 0.509 183 N N 3.441 122.141 118.700 -0.000 0.000 2.197 183 N HA 0.045 4.789 4.740 0.007 0.000 0.201 183 N C 0.074 175.618 175.510 0.057 0.000 1.148 183 N CA -0.009 53.029 53.050 -0.020 0.000 0.883 183 N CB 0.646 39.065 38.487 -0.113 0.000 1.012 183 N HN 0.681 nan 8.380 nan 0.000 0.507 184 S N -2.083 113.672 115.700 0.092 0.000 2.651 184 S HA 0.290 4.764 4.470 0.007 0.000 0.279 184 S C 0.681 175.345 174.600 0.107 0.000 1.148 184 S CA -0.570 57.682 58.200 0.086 0.000 0.837 184 S CB 1.499 64.745 63.200 0.076 0.000 1.138 184 S HN -0.103 nan 8.310 nan 0.000 0.478 185 T N 1.414 116.019 114.554 0.085 0.000 2.788 185 T HA 0.001 4.355 4.350 0.007 0.000 0.268 185 T C 2.107 176.864 174.700 0.096 0.000 1.044 185 T CA 1.718 63.869 62.100 0.085 0.000 1.139 185 T CB -0.833 68.071 68.868 0.059 0.000 0.867 185 T HN 0.831 nan 8.240 nan 0.000 0.454 186 A N 2.077 124.965 122.820 0.114 0.000 1.877 186 A HA -0.156 4.168 4.320 0.007 0.000 0.216 186 A C 2.112 179.789 177.584 0.156 0.000 1.186 186 A CA 1.764 53.901 52.037 0.167 0.000 0.620 186 A CB -0.692 18.425 19.000 0.195 0.000 0.822 186 A HN 0.343 nan 8.150 nan 0.000 0.443 187 D N -0.307 120.190 120.400 0.161 0.000 2.092 187 D HA -0.164 4.480 4.640 0.007 0.000 0.193 187 D C 1.854 178.210 176.300 0.093 0.000 0.994 187 D CA 1.480 55.578 54.000 0.164 0.000 0.828 187 D CB -0.618 40.296 40.800 0.190 0.000 0.963 187 D HN 0.311 nan 8.370 nan 0.000 0.450 188 L N 1.348 122.630 121.223 0.099 0.000 2.012 188 L HA -0.185 4.159 4.340 0.007 0.000 0.210 188 L C 1.492 178.362 176.870 0.000 0.000 1.073 188 L CA 1.924 56.803 54.840 0.065 0.000 0.748 188 L CB -0.668 41.458 42.059 0.112 0.000 0.891 188 L HN -0.120 nan 8.230 nan 0.000 0.431 189 D N -1.088 119.320 120.400 0.014 0.000 2.123 189 D HA -0.246 4.398 4.640 0.007 0.000 0.196 189 D C 2.026 178.268 176.300 -0.097 0.000 0.992 189 D CA 1.615 55.604 54.000 -0.019 0.000 0.833 189 D CB -0.352 40.463 40.800 0.026 0.000 0.954 189 D HN 0.424 nan 8.370 nan 0.000 0.455 190 F N 1.617 121.377 119.950 -0.316 0.000 2.075 190 F HA -0.177 4.353 4.527 0.005 0.000 0.297 190 F C 2.091 177.702 175.800 -0.315 0.000 1.113 190 F CA 1.061 58.758 58.000 -0.504 0.000 1.218 190 F CB -0.247 38.153 39.000 -1.000 0.000 0.984 190 F HN -0.172 nan 8.300 nan 0.000 0.472 191 I N 0.720 121.000 120.570 -0.483 0.000 2.208 191 I HA -0.308 3.866 4.170 0.007 0.000 0.245 191 I C 2.385 178.288 176.117 -0.356 0.000 1.097 191 I CA 1.485 62.498 61.300 -0.478 0.000 1.363 191 I CB -1.597 36.267 38.000 -0.227 0.000 1.051 191 I HN 0.369 nan 8.210 nan 0.000 0.413 192 Q N -0.116 119.545 119.800 -0.232 0.000 2.096 192 Q HA -0.294 4.050 4.340 0.007 0.000 0.204 192 Q C 2.247 178.131 176.000 -0.194 0.000 0.982 192 Q CA 1.965 57.671 55.803 -0.162 0.000 0.850 192 Q CB -0.172 28.506 28.738 -0.101 0.000 0.901 192 Q HN 0.402 nan 8.270 nan 0.000 0.422 193 Q N 0.268 119.923 119.800 -0.241 0.000 2.123 193 Q HA -0.072 4.272 4.340 0.007 0.000 0.199 193 Q C 1.790 177.658 176.000 -0.221 0.000 0.966 193 Q CA 1.667 57.341 55.803 -0.216 0.000 0.845 193 Q CB -0.334 28.303 28.738 -0.169 0.000 0.907 193 Q HN 0.350 nan 8.270 nan 0.000 0.439 194 A N 0.845 123.419 122.820 -0.409 0.000 1.898 194 A HA -0.087 4.237 4.320 0.007 0.000 0.216 194 A C 1.952 179.432 177.584 -0.174 0.000 1.181 194 A CA 1.502 53.307 52.037 -0.386 0.000 0.620 194 A CB -0.929 17.626 19.000 -0.741 0.000 0.819 194 A HN 0.633 nan 8.150 nan 0.000 0.442 195 I N -1.510 118.951 120.570 -0.182 0.000 3.684 195 I HA 0.020 4.194 4.170 0.007 0.000 0.304 195 I C 1.830 177.942 176.117 -0.007 0.000 1.278 195 I CA 1.101 62.349 61.300 -0.087 0.000 1.272 195 I CB -0.274 37.656 38.000 -0.118 0.000 1.029 195 I HN 0.259 nan 8.210 nan 0.000 0.458 196 S N 0.730 116.366 115.700 -0.106 0.000 2.474 196 S HA -0.144 4.331 4.470 0.007 0.000 0.235 196 S C 1.505 175.959 174.600 -0.244 0.000 0.997 196 S CA 0.698 58.780 58.200 -0.197 0.000 0.949 196 S CB -0.906 62.100 63.200 -0.323 0.000 0.766 196 S HN 0.676 nan 8.310 nan 0.000 0.517 197 Y N 1.752 122.010 120.300 -0.069 0.000 2.490 197 Y HA 0.453 5.009 4.550 0.010 0.000 0.281 197 Y C 1.298 177.190 175.900 -0.013 0.000 1.174 197 Y CA 0.077 58.143 58.100 -0.057 0.000 1.295 197 Y CB 0.039 38.439 38.460 -0.101 0.000 1.062 197 Y HN 0.341 nan 8.280 nan 0.000 0.522 198 S N -0.911 114.882 115.700 0.154 0.000 2.595 198 S HA 0.419 4.893 4.470 0.007 0.000 0.281 198 S C 0.606 175.320 174.600 0.190 0.000 1.117 198 S CA -0.190 58.129 58.200 0.200 0.000 0.873 198 S CB 1.199 64.578 63.200 0.298 0.000 1.108 198 S HN 0.098 nan 8.310 nan 0.000 0.477 199 S N 1.702 117.521 115.700 0.199 0.000 2.559 199 S HA 0.408 4.882 4.470 0.007 0.000 0.226 199 S C -0.067 174.499 174.600 -0.057 0.000 1.000 199 S CA -0.352 57.874 58.200 0.043 0.000 0.948 199 S CB -0.389 62.779 63.200 -0.054 0.000 0.870 199 S HN 0.460 nan 8.310 nan 0.000 0.497 200 F N 4.009 123.821 119.950 -0.228 0.000 2.450 200 F HA 0.481 5.013 4.527 0.009 0.000 0.339 200 F C -2.036 173.453 175.800 -0.519 0.000 1.146 200 F CA -2.015 55.707 58.000 -0.463 0.000 1.267 200 F CB 0.347 38.854 39.000 -0.822 0.000 1.178 200 F HN 0.037 nan 8.300 nan 0.000 0.585 201 P HA 0.301 nan 4.420 nan 0.000 0.288 201 P C -1.340 175.637 177.300 -0.538 0.000 1.267 201 P CA -0.243 62.577 63.100 -0.465 0.000 0.815 201 P CB 0.949 31.990 31.700 -1.099 0.000 0.989 202 F N 1.163 121.126 119.950 0.022 0.000 2.477 202 F HA 0.342 4.872 4.527 0.006 0.000 0.335 202 F C 0.323 176.273 175.800 0.249 0.000 1.130 202 F CA -0.536 57.531 58.000 0.111 0.000 0.948 202 F CB 0.942 40.014 39.000 0.119 0.000 1.154 202 F HN 0.294 nan 8.300 nan 0.000 0.439 203 W N 4.619 126.156 121.300 0.395 0.000 2.193 203 W HA 0.388 5.051 4.660 0.006 0.000 0.338 203 W C 0.136 176.877 176.519 0.370 0.000 1.310 203 W CA -0.491 57.106 57.345 0.421 0.000 1.243 203 W CB 0.510 30.183 29.460 0.356 0.000 1.165 203 W HN 0.324 nan 8.180 nan 0.000 0.566 204 M N 1.751 121.797 119.600 0.744 0.000 2.777 204 M HA 0.368 4.852 4.480 0.007 0.000 0.307 204 M C 1.059 177.766 176.300 0.678 0.000 1.228 204 M CA -0.722 54.926 55.300 0.580 0.000 0.871 204 M CB 1.527 34.446 32.600 0.531 0.000 1.721 204 M HN 0.578 nan 8.290 nan 0.000 0.487 205 G N 1.234 110.428 108.800 0.656 0.000 3.414 205 G HA2 0.366 4.330 3.960 0.007 0.000 0.258 205 G HA3 0.366 4.330 3.960 0.007 0.000 0.258 205 G C -0.771 174.590 174.900 0.769 0.000 1.348 205 G CA 0.145 45.664 45.100 0.699 0.000 1.319 205 G HN 0.332 nan 8.290 nan 0.000 0.555 206 L N 1.535 123.077 121.223 0.532 0.000 2.341 206 L HA 0.780 5.124 4.340 0.007 0.000 0.278 206 L C -0.126 176.827 176.870 0.139 0.000 1.005 206 L CA -0.586 54.302 54.840 0.080 0.000 0.818 206 L CB 2.083 43.897 42.059 -0.410 0.000 1.259 206 L HN 0.136 nan 8.230 nan 0.000 0.418 207 S N 3.971 119.720 115.700 0.082 0.000 2.625 207 S HA 0.753 5.227 4.470 0.007 0.000 0.271 207 S C -1.006 173.480 174.600 -0.190 0.000 1.161 207 S CA -1.002 57.138 58.200 -0.100 0.000 0.820 207 S CB 1.762 64.589 63.200 -0.623 0.000 1.137 207 S HN 0.746 nan 8.310 nan 0.000 0.470 208 R N 0.312 120.513 120.500 -0.498 0.000 2.507 208 R HA 0.454 4.798 4.340 0.007 0.000 0.298 208 R C 1.048 177.085 176.300 -0.439 0.000 1.087 208 R CA -0.626 55.093 56.100 -0.634 0.000 0.917 208 R CB 0.886 30.392 30.300 -1.325 0.000 1.173 208 R HN 0.827 nan 8.270 nan 0.000 0.472 209 R N 1.552 121.828 120.500 -0.373 0.000 2.159 209 R HA -0.233 4.111 4.340 0.007 0.000 0.249 209 R C 0.107 176.250 176.300 -0.263 0.000 1.136 209 R CA 2.521 58.389 56.100 -0.386 0.000 0.951 209 R CB -0.283 29.585 30.300 -0.720 0.000 0.876 209 R HN 0.723 nan 8.270 nan 0.000 0.440 210 N N -3.994 114.605 118.700 -0.170 0.000 3.227 210 N HA 0.115 4.859 4.740 0.007 0.000 0.241 210 N C -2.724 172.742 175.510 -0.073 0.000 1.480 210 N CA -1.241 51.753 53.050 -0.094 0.000 0.886 210 N CB 0.989 39.467 38.487 -0.016 0.000 1.406 210 N HN -0.398 nan 8.380 nan 0.000 0.514 211 P HA -0.220 nan 4.420 nan 0.000 0.218 211 P C 0.800 178.047 177.300 -0.089 0.000 1.152 211 P CA 2.283 65.318 63.100 -0.108 0.000 0.857 211 P CB 0.006 31.650 31.700 -0.093 0.000 0.787 212 S N -3.917 111.750 115.700 -0.054 0.000 2.561 212 S HA -0.030 4.444 4.470 0.007 0.000 0.225 212 S C 0.436 174.864 174.600 -0.287 0.000 0.977 212 S CA 0.129 58.234 58.200 -0.157 0.000 0.926 212 S CB -0.911 62.172 63.200 -0.196 0.000 0.769 212 S HN 0.048 nan 8.310 nan 0.000 0.533 213 Y N 2.355 122.561 120.300 -0.156 0.000 2.534 213 Y HA 0.634 5.189 4.550 0.007 0.000 0.329 213 Y C -2.229 173.546 175.900 -0.208 0.000 1.154 213 Y CA -2.420 55.585 58.100 -0.158 0.000 1.192 213 Y CB 1.026 39.388 38.460 -0.164 0.000 1.275 213 Y HN 0.025 nan 8.280 nan 0.000 0.491 214 P HA 0.105 nan 4.420 nan 0.000 0.281 214 P C -1.334 175.901 177.300 -0.108 0.000 1.281 214 P CA -0.671 62.398 63.100 -0.053 0.000 0.811 214 P CB 1.159 32.872 31.700 0.021 0.000 1.154 215 W N 0.427 121.692 121.300 -0.058 0.000 2.266 215 W HA 0.399 5.063 4.660 0.007 0.000 0.317 215 W C 0.068 176.497 176.519 -0.149 0.000 1.310 215 W CA 0.136 57.405 57.345 -0.127 0.000 1.207 215 W CB 0.265 29.621 29.460 -0.174 0.000 1.199 215 W HN 0.081 nan 8.180 nan 0.000 0.544 216 L N 2.525 123.790 121.223 0.069 0.000 2.409 216 L HA 0.509 4.854 4.340 0.007 0.000 0.262 216 L C -0.567 176.318 176.870 0.025 0.000 0.992 216 L CA -1.089 53.776 54.840 0.040 0.000 0.817 216 L CB 1.496 43.604 42.059 0.082 0.000 1.350 216 L HN 0.427 nan 8.230 nan 0.000 0.411 217 W N 0.657 122.075 121.300 0.196 0.000 2.213 217 W HA 0.292 4.956 4.660 0.007 0.000 0.356 217 W C 1.422 178.060 176.519 0.198 0.000 1.273 217 W CA -0.281 57.193 57.345 0.215 0.000 1.391 217 W CB 0.566 30.137 29.460 0.185 0.000 1.187 217 W HN 0.554 nan 8.180 nan 0.000 0.649 218 E N 0.458 120.967 120.200 0.516 0.000 2.118 218 E HA -0.262 4.092 4.350 0.007 0.000 0.195 218 E C 1.319 178.072 176.600 0.255 0.000 0.992 218 E CA 1.622 58.232 56.400 0.350 0.000 0.804 218 E CB -0.183 29.694 29.700 0.295 0.000 0.741 218 E HN 0.493 nan 8.360 nan 0.000 0.458 219 D N -0.747 119.808 120.400 0.258 0.000 2.352 219 D HA -0.005 4.639 4.640 0.007 0.000 0.232 219 D C 1.260 177.664 176.300 0.174 0.000 1.055 219 D CA 0.804 54.910 54.000 0.176 0.000 0.891 219 D CB 0.037 40.916 40.800 0.131 0.000 0.897 219 D HN 0.248 nan 8.370 nan 0.000 0.529 220 G N -0.047 108.880 108.800 0.212 0.000 2.199 220 G HA2 -0.303 3.661 3.960 0.007 0.000 0.254 220 G HA3 -0.303 3.661 3.960 0.007 0.000 0.254 220 G C 0.436 175.451 174.900 0.192 0.000 0.982 220 G CA 0.449 45.654 45.100 0.174 0.000 0.632 220 G HN 0.884 nan 8.290 nan 0.000 0.529 221 S N 1.541 117.394 115.700 0.255 0.000 2.580 221 S HA 0.690 5.164 4.470 0.007 0.000 0.274 221 S C -1.584 173.220 174.600 0.341 0.000 1.329 221 S CA -0.662 57.698 58.200 0.267 0.000 1.036 221 S CB 2.362 65.714 63.200 0.253 0.000 0.919 221 S HN 0.407 nan 8.310 nan 0.000 0.515 222 P HA 0.201 nan 4.420 nan 0.000 0.274 222 P C -0.633 176.805 177.300 0.230 0.000 1.246 222 P CA -0.709 62.503 63.100 0.186 0.000 0.795 222 P CB 0.434 32.206 31.700 0.121 0.000 1.006 223 L N 2.453 123.722 121.223 0.076 0.000 2.315 223 L HA 0.216 4.560 4.340 0.007 0.000 0.283 223 L C 0.160 177.027 176.870 -0.004 0.000 1.089 223 L CA 0.098 54.941 54.840 0.006 0.000 0.833 223 L CB -0.353 41.583 42.059 -0.205 0.000 1.170 223 L HN 0.224 nan 8.230 nan 0.000 0.442 224 M N 7.191 126.810 119.600 0.033 0.000 2.247 224 M HA 0.317 4.801 4.480 0.007 0.000 0.326 224 M C -1.330 174.820 176.300 -0.249 0.000 1.134 224 M CA -1.976 53.270 55.300 -0.089 0.000 1.136 224 M CB 0.388 32.996 32.600 0.014 0.000 1.454 224 M HN 0.461 nan 8.290 nan 0.000 0.467 225 P HA -0.021 nan 4.420 nan 0.000 0.249 225 P C 0.877 178.013 177.300 -0.273 0.000 1.229 225 P CA 0.975 63.887 63.100 -0.314 0.000 0.788 225 P CB 0.008 31.553 31.700 -0.259 0.000 1.072 226 H N 0.551 119.573 119.070 -0.080 0.000 2.293 226 H HA -0.003 4.557 4.556 0.007 0.000 0.300 226 H C 2.052 177.361 175.328 -0.032 0.000 1.082 226 H CA 1.238 57.261 56.048 -0.041 0.000 1.308 226 H CB -0.688 29.066 29.762 -0.013 0.000 1.375 226 H HN 0.205 nan 8.280 nan 0.000 0.495 227 L N -0.608 120.656 121.223 0.069 0.000 2.249 227 L HA 0.090 4.434 4.340 0.007 0.000 0.207 227 L C 0.059 177.048 176.870 0.199 0.000 1.090 227 L CA 0.242 55.163 54.840 0.135 0.000 0.802 227 L CB 0.206 42.417 42.059 0.253 0.000 0.947 227 L HN 0.131 nan 8.230 nan 0.000 0.453 228 F N -2.544 117.418 119.950 0.020 0.000 2.799 228 F HA 0.570 5.101 4.527 0.007 0.000 0.316 228 F C -1.092 174.644 175.800 -0.107 0.000 1.155 228 F CA -1.726 56.246 58.000 -0.047 0.000 0.916 228 F CB 0.884 39.852 39.000 -0.054 0.000 1.294 228 F HN -0.325 nan 8.300 nan 0.000 0.447 229 R N 0.905 121.463 120.500 0.097 0.000 2.778 229 R HA 0.781 5.125 4.340 0.007 0.000 0.277 229 R C -1.603 174.674 176.300 -0.038 0.000 0.977 229 R CA -1.429 54.638 56.100 -0.055 0.000 0.950 229 R CB 2.539 32.795 30.300 -0.074 0.000 1.165 229 R HN 0.554 nan 8.270 nan 0.000 0.474 230 V N 3.594 123.372 119.914 -0.227 0.000 2.368 230 V HA 0.261 4.385 4.120 0.007 0.000 0.266 230 V C 0.406 176.369 176.094 -0.219 0.000 1.045 230 V CA -0.440 61.647 62.300 -0.356 0.000 0.899 230 V CB 0.607 31.919 31.823 -0.851 0.000 1.006 230 V HN 0.594 nan 8.190 nan 0.000 0.470 231 R N 3.293 123.632 120.500 -0.267 0.000 2.500 231 R HA 0.752 5.096 4.340 0.007 0.000 0.275 231 R C 0.618 176.933 176.300 0.024 0.000 1.051 231 R CA 0.217 56.228 56.100 -0.147 0.000 1.088 231 R CB 1.220 31.347 30.300 -0.289 0.000 1.063 231 R HN 1.046 nan 8.270 nan 0.000 0.511 232 G N -0.080 108.788 108.800 0.113 0.000 2.525 232 G HA2 0.145 4.109 3.960 0.007 0.000 0.685 232 G HA3 0.145 4.109 3.960 0.007 0.000 0.685 232 G C -1.322 173.686 174.900 0.180 0.000 1.290 232 G CA -0.538 44.669 45.100 0.179 0.000 0.915 232 G HN 0.757 nan 8.290 nan 0.000 0.548 233 A N -1.017 121.918 122.820 0.191 0.000 2.304 233 A HA 0.847 5.171 4.320 0.007 0.000 0.301 233 A C 0.177 177.874 177.584 0.189 0.000 1.132 233 A CA -0.092 52.039 52.037 0.157 0.000 0.819 233 A CB 1.526 20.591 19.000 0.108 0.000 1.094 233 A HN 1.871 nan 8.150 nan 0.000 0.492 234 V N 1.151 121.109 119.914 0.073 0.000 2.555 234 V HA 0.714 4.838 4.120 0.007 0.000 0.302 234 V C 0.190 176.145 176.094 -0.232 0.000 1.038 234 V CA -0.288 62.000 62.300 -0.020 0.000 0.887 234 V CB 1.730 33.509 31.823 -0.073 0.000 0.991 234 V HN 0.970 nan 8.190 nan 0.000 0.434 235 S N 2.309 117.691 115.700 -0.530 0.000 2.548 235 S HA 0.353 4.827 4.470 0.007 0.000 0.276 235 S C 0.317 174.630 174.600 -0.478 0.000 1.129 235 S CA -0.602 57.217 58.200 -0.635 0.000 0.931 235 S CB 2.135 64.709 63.200 -1.044 0.000 1.068 235 S HN 0.751 nan 8.310 nan 0.000 0.480 236 Q N 1.690 121.334 119.800 -0.261 0.000 2.364 236 Q HA -0.058 4.286 4.340 0.007 0.000 0.207 236 Q C 1.769 177.702 176.000 -0.111 0.000 0.970 236 Q CA 1.574 57.289 55.803 -0.147 0.000 0.888 236 Q CB -0.242 28.440 28.738 -0.093 0.000 0.951 236 Q HN 0.945 nan 8.270 nan 0.000 0.469 237 T N -2.850 111.610 114.554 -0.155 0.000 3.055 237 T HA -0.075 4.279 4.350 0.007 0.000 0.265 237 T C 0.589 175.352 174.700 0.105 0.000 1.111 237 T CA -0.000 62.078 62.100 -0.037 0.000 1.118 237 T CB -0.281 68.571 68.868 -0.026 0.000 0.909 237 T HN 0.172 nan 8.240 nan 0.000 0.501 238 Y N 3.008 123.303 120.300 -0.008 0.000 2.544 238 Y HA 0.150 4.704 4.550 0.007 0.000 0.330 238 Y C -0.665 175.222 175.900 -0.022 0.000 1.136 238 Y CA -2.587 55.509 58.100 -0.006 0.000 1.417 238 Y CB 0.704 39.157 38.460 -0.012 0.000 1.229 238 Y HN 0.133 nan 8.280 nan 0.000 0.532 239 P HA -0.146 nan 4.420 nan 0.000 0.218 239 P C 0.285 177.604 177.300 0.031 0.000 1.148 239 P CA 1.236 64.375 63.100 0.065 0.000 0.822 239 P CB 0.373 32.103 31.700 0.051 0.000 0.784 240 S N -0.770 114.944 115.700 0.024 0.000 2.751 240 S HA 0.515 4.989 4.470 0.007 0.000 0.247 240 S C 0.567 175.119 174.600 -0.081 0.000 1.103 240 S CA 0.004 58.186 58.200 -0.030 0.000 1.090 240 S CB 0.423 63.607 63.200 -0.027 0.000 0.928 240 S HN 0.577 nan 8.310 nan 0.000 0.502 241 G N 1.395 110.173 108.800 -0.037 0.000 2.725 241 G HA2 -0.175 3.789 3.960 0.007 0.000 0.220 241 G HA3 -0.175 3.789 3.960 0.007 0.000 0.220 241 G C -0.485 174.413 174.900 -0.004 0.000 1.357 241 G CA -0.582 44.467 45.100 -0.085 0.000 0.866 241 G HN 0.366 nan 8.290 nan 0.000 0.548 242 T N -0.302 114.206 114.554 -0.075 0.000 2.888 242 T HA 0.640 4.994 4.350 0.007 0.000 0.284 242 T C -0.157 174.486 174.700 -0.095 0.000 1.017 242 T CA 0.100 62.230 62.100 0.050 0.000 1.022 242 T CB 1.650 70.572 68.868 0.090 0.000 1.013 242 T HN 0.956 nan 8.240 nan 0.000 0.465 243 c N 1.734 120.366 118.600 0.053 0.000 2.889 243 c HA 0.920 5.494 4.570 0.007 0.000 0.307 243 c C 0.160 174.526 174.090 0.461 0.000 1.251 243 c CA -0.842 55.470 56.329 -0.028 0.000 1.593 243 c CB 1.297 43.357 42.510 -0.750 0.000 2.104 243 c HN 1.048 nan 8.230 nan 0.000 0.476 244 A N 1.186 124.266 122.820 0.433 0.000 2.337 244 A HA 0.903 5.227 4.320 0.007 0.000 0.329 244 A C -1.179 176.759 177.584 0.590 0.000 1.146 244 A CA -0.299 51.933 52.037 0.326 0.000 0.800 244 A CB 0.643 19.611 19.000 -0.055 0.000 1.220 244 A HN 1.119 nan 8.150 nan 0.000 0.472 245 Y N 0.153 120.680 120.300 0.379 0.000 2.581 245 Y HA 0.773 5.327 4.550 0.007 0.000 0.345 245 Y C -0.958 175.041 175.900 0.165 0.000 1.036 245 Y CA -1.770 56.505 58.100 0.291 0.000 1.042 245 Y CB 1.160 39.621 38.460 0.002 0.000 1.289 245 Y HN 0.668 nan 8.280 nan 0.000 0.471 246 I N 2.748 123.560 120.570 0.404 0.000 2.412 246 I HA 0.501 4.675 4.170 0.007 0.000 0.296 246 I C -1.237 175.153 176.117 0.455 0.000 0.987 246 I CA -0.667 60.785 61.300 0.255 0.000 1.180 246 I CB 1.563 39.607 38.000 0.072 0.000 1.340 246 I HN 0.909 nan 8.210 nan 0.000 0.455 247 Q N 7.308 127.350 119.800 0.403 0.000 2.280 247 Q HA 0.402 4.746 4.340 0.007 0.000 0.259 247 Q C -0.761 175.391 176.000 0.254 0.000 0.964 247 Q CA -0.645 55.368 55.803 0.350 0.000 0.844 247 Q CB 1.317 30.258 28.738 0.338 0.000 1.334 247 Q HN 0.802 nan 8.270 nan 0.000 0.423 248 R N 2.715 123.317 120.500 0.170 0.000 3.531 248 R HA -0.293 4.051 4.340 0.007 0.000 0.280 248 R C 0.746 177.096 176.300 0.084 0.000 1.130 248 R CA 1.006 57.167 56.100 0.102 0.000 0.757 248 R CB -1.887 28.464 30.300 0.086 0.000 1.218 248 R HN 1.213 nan 8.270 nan 0.000 0.454 249 G N -2.005 106.832 108.800 0.061 0.000 2.383 249 G HA2 -0.327 3.637 3.960 0.007 0.000 0.229 249 G HA3 -0.327 3.637 3.960 0.007 0.000 0.229 249 G C 0.234 175.127 174.900 -0.012 0.000 1.089 249 G CA 0.154 45.262 45.100 0.013 0.000 0.640 249 G HN 0.922 nan 8.290 nan 0.000 0.510 250 A N -0.125 122.709 122.820 0.024 0.000 2.282 250 A HA 0.822 5.146 4.320 0.007 0.000 0.319 250 A C 0.002 177.429 177.584 -0.262 0.000 1.121 250 A CA 0.167 52.113 52.037 -0.152 0.000 0.836 250 A CB 1.707 20.567 19.000 -0.232 0.000 1.146 250 A HN 1.181 nan 8.150 nan 0.000 0.494 251 V N 1.177 120.768 119.914 -0.538 0.000 2.435 251 V HA 0.501 4.625 4.120 0.007 0.000 0.290 251 V C -1.136 174.496 176.094 -0.769 0.000 1.030 251 V CA -0.166 61.814 62.300 -0.533 0.000 0.881 251 V CB 0.732 32.179 31.823 -0.626 0.000 0.983 251 V HN 0.758 nan 8.190 nan 0.000 0.445 252 Y N 1.680 121.647 120.300 -0.554 0.000 2.570 252 Y HA 0.778 5.332 4.550 0.006 0.000 0.345 252 Y C 0.378 175.994 175.900 -0.474 0.000 1.014 252 Y CA -0.882 56.895 58.100 -0.539 0.000 1.063 252 Y CB 1.887 39.968 38.460 -0.630 0.000 1.272 252 Y HN 0.700 nan 8.280 nan 0.000 0.477 253 A N 1.421 124.260 122.820 0.031 0.000 2.304 253 A HA 0.783 5.107 4.320 0.007 0.000 0.301 253 A C -0.753 177.031 177.584 0.333 0.000 1.132 253 A CA -0.272 51.925 52.037 0.266 0.000 0.819 253 A CB 1.186 20.460 19.000 0.457 0.000 1.094 253 A HN 0.703 nan 8.150 nan 0.000 0.492 254 E N 0.654 121.125 120.200 0.452 0.000 2.401 254 E HA 0.215 4.569 4.350 0.007 0.000 0.280 254 E C -1.091 175.646 176.600 0.227 0.000 1.039 254 E CA -0.639 56.004 56.400 0.406 0.000 0.814 254 E CB 0.918 30.954 29.700 0.561 0.000 1.275 254 E HN 0.573 nan 8.360 nan 0.000 0.448 255 N N 2.071 120.602 118.700 -0.282 0.000 2.411 255 N HA -0.056 4.688 4.740 0.007 0.000 0.265 255 N C 0.586 176.045 175.510 -0.085 0.000 1.266 255 N CA 0.326 52.938 53.050 -0.730 0.000 0.889 255 N CB 0.187 38.068 38.487 -1.009 0.000 1.069 255 N HN 0.589 nan 8.380 nan 0.000 0.476 256 c N 3.200 121.728 118.600 -0.121 0.000 2.409 256 c HA -0.131 4.443 4.570 0.007 0.000 0.284 256 c C 2.199 176.286 174.090 -0.004 0.000 1.354 256 c CA 0.263 56.487 56.329 -0.175 0.000 1.787 256 c CB -1.444 40.885 42.510 -0.302 0.000 1.900 256 c HN 0.883 nan 8.230 nan 0.000 0.520 257 I N -1.593 118.991 120.570 0.025 0.000 3.564 257 I HA 0.199 4.373 4.170 0.007 0.000 0.294 257 I C 0.576 176.779 176.117 0.143 0.000 1.289 257 I CA 0.700 62.047 61.300 0.078 0.000 1.325 257 I CB -0.872 37.151 38.000 0.037 0.000 1.039 257 I HN 0.101 nan 8.210 nan 0.000 0.474 258 L N 1.602 122.960 121.223 0.225 0.000 2.439 258 L HA 0.668 5.012 4.340 0.007 0.000 0.261 258 L C 0.669 177.757 176.870 0.364 0.000 1.153 258 L CA -0.765 54.207 54.840 0.220 0.000 0.808 258 L CB 0.844 42.993 42.059 0.150 0.000 1.126 258 L HN 0.246 nan 8.230 nan 0.000 0.460 259 A N 1.649 124.574 122.820 0.175 0.000 2.304 259 A HA 0.838 5.162 4.320 0.007 0.000 0.301 259 A C -0.300 177.267 177.584 -0.028 0.000 1.132 259 A CA -0.027 52.105 52.037 0.157 0.000 0.819 259 A CB 1.102 20.107 19.000 0.009 0.000 1.094 259 A HN 0.851 nan 8.150 nan 0.000 0.492 260 A N 0.801 123.597 122.820 -0.039 0.000 2.601 260 A HA 0.673 4.997 4.320 0.007 0.000 0.291 260 A C -0.867 176.681 177.584 -0.060 0.000 1.075 260 A CA -0.664 51.199 52.037 -0.291 0.000 0.671 260 A CB 0.163 18.558 19.000 -1.010 0.000 1.277 260 A HN 0.673 nan 8.150 nan 0.000 0.417 261 F N 1.298 121.093 119.950 -0.259 0.000 2.408 261 F HA 0.565 5.095 4.527 0.005 0.000 0.303 261 F C 1.517 177.365 175.800 0.079 0.000 1.268 261 F CA 1.299 59.242 58.000 -0.096 0.000 1.218 261 F CB 0.939 39.717 39.000 -0.371 0.000 1.283 261 F HN 0.893 nan 8.300 nan 0.000 0.545 262 S N -0.668 115.312 115.700 0.466 0.000 2.643 262 S HA 0.778 5.252 4.470 0.007 0.000 0.270 262 S C -1.319 173.454 174.600 0.288 0.000 1.166 262 S CA -0.993 57.463 58.200 0.427 0.000 0.815 262 S CB 1.632 65.036 63.200 0.341 0.000 1.139 262 S HN 0.402 nan 8.310 nan 0.000 0.472 263 I N 0.680 121.324 120.570 0.123 0.000 2.534 263 I HA 0.441 4.615 4.170 0.007 0.000 0.288 263 I C -0.679 175.416 176.117 -0.036 0.000 1.077 263 I CA -0.580 60.643 61.300 -0.129 0.000 1.051 263 I CB 1.822 39.593 38.000 -0.383 0.000 1.234 263 I HN 0.733 nan 8.210 nan 0.000 0.425 264 c N 4.100 122.639 118.600 -0.102 0.000 2.335 264 c HA 0.658 5.232 4.570 0.007 0.000 0.363 264 c C 0.058 174.168 174.090 0.033 0.000 1.198 264 c CA -0.229 56.068 56.329 -0.052 0.000 2.279 264 c CB 1.379 43.803 42.510 -0.143 0.000 2.334 264 c HN 0.782 nan 8.230 nan 0.000 0.559 265 Q N 1.231 121.103 119.800 0.120 0.000 2.435 265 Q HA 0.624 4.968 4.340 0.007 0.000 0.282 265 Q C -1.811 174.255 176.000 0.111 0.000 1.020 265 Q CA -0.519 55.332 55.803 0.080 0.000 0.820 265 Q CB 2.032 30.752 28.738 -0.031 0.000 1.436 265 Q HN 0.933 nan 8.270 nan 0.000 0.395 266 K N 0.916 121.323 120.400 0.011 0.000 2.607 266 K HA 0.465 4.789 4.320 0.007 0.000 0.287 266 K C -1.431 175.088 176.600 -0.134 0.000 0.996 266 K CA -1.092 55.159 56.287 -0.060 0.000 0.876 266 K CB 1.456 33.898 32.500 -0.096 0.000 1.496 266 K HN 0.401 nan 8.250 nan 0.000 0.415 267 K N 0.871 121.200 120.400 -0.118 0.000 2.401 267 K HA 0.293 4.617 4.320 0.007 0.000 0.278 267 K C -0.065 176.446 176.600 -0.148 0.000 1.018 267 K CA -0.175 56.048 56.287 -0.107 0.000 0.981 267 K CB 1.087 33.538 32.500 -0.081 0.000 0.933 267 K HN 0.644 nan 8.250 nan 0.000 0.477 268 A N 3.214 125.962 122.820 -0.120 0.000 2.340 268 A HA 0.122 4.446 4.320 0.007 0.000 0.268 268 A C -0.118 177.341 177.584 -0.208 0.000 1.100 268 A CA -0.664 51.256 52.037 -0.195 0.000 0.803 268 A CB 0.242 19.142 19.000 -0.168 0.000 1.043 268 A HN 0.699 nan 8.150 nan 0.000 0.488 269 N N 1.776 120.311 118.700 -0.275 0.000 2.415 269 N HA 0.318 5.062 4.740 0.007 0.000 0.250 269 N C -0.560 174.807 175.510 -0.239 0.000 1.127 269 N CA 0.402 53.316 53.050 -0.227 0.000 0.945 269 N CB 0.194 38.544 38.487 -0.229 0.000 1.196 269 N HN 0.524 nan 8.380 nan 0.000 0.499 270 L N 0.000 121.128 121.223 -0.158 0.000 2.949 270 L HA 0.000 4.344 4.340 0.007 0.000 0.249 270 L CA 0.000 54.767 54.840 -0.121 0.000 0.813 270 L CB 0.000 42.032 42.059 -0.046 0.000 0.961 270 L HN 0.000 nan 8.230 nan 0.000 0.502