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 1jzr_1_C DATA FIRST_RESID 100 DATA SEQUENCE SRITKFFQEQ PLEGYTLFSH RSAPNGFKVA IVLSELGFHY NTIFLDFNLG DATA SEQUENCE EHRAPEFVSV NPNARVPALI DHGMDNLSIW ESGAILLHLV NKYYKETGNP DATA SEQUENCE LLWSDDLADQ SQINAWLFFQ TSGHAPMIGQ ALHFRYFHSQ KIASAVERYT DATA SEQUENCE DEVRRVYGVV EMALAERREA LVMELDTENA AAYSAGTTPM SQSRFFDYPV DATA SEQUENCE WLVGDKLTIA DLAFVPWNNV VDRIGINIKI EFPEVYKWTK HMMRRPAVIK DATA SEQUENCE ALRGE 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 100 S HA 0.000 nan 4.470 nan 0.000 0.327 100 S C 0.000 174.679 174.600 0.132 0.000 1.055 100 S CA 0.000 58.255 58.200 0.091 0.000 1.107 100 S CB 0.000 63.243 63.200 0.072 0.000 0.593 101 R N 1.740 122.315 120.500 0.125 0.000 2.165 101 R HA -0.200 4.138 4.340 -0.003 0.000 0.254 101 R C 1.437 177.878 176.300 0.235 0.000 1.153 101 R CA 2.394 58.584 56.100 0.150 0.000 0.971 101 R CB -0.489 29.882 30.300 0.120 0.000 0.878 101 R HN 0.390 nan 8.270 nan 0.000 0.449 102 I N 0.355 121.089 120.570 0.274 0.000 2.617 102 I HA -0.109 4.059 4.170 -0.003 0.000 0.256 102 I C 2.077 178.540 176.117 0.578 0.000 1.167 102 I CA 1.341 62.914 61.300 0.455 0.000 1.469 102 I CB -0.278 37.973 38.000 0.417 0.000 1.098 102 I HN 0.156 nan 8.210 nan 0.000 0.436 103 T N 0.053 114.815 114.554 0.347 0.000 2.995 103 T HA -0.129 4.220 4.350 -0.003 0.000 0.269 103 T C 1.924 176.803 174.700 0.297 0.000 1.091 103 T CA 0.848 63.128 62.100 0.301 0.000 1.128 103 T CB -0.036 68.921 68.868 0.148 0.000 0.891 103 T HN 0.295 nan 8.240 nan 0.000 0.492 104 K N 0.535 121.091 120.400 0.259 0.000 2.025 104 K HA -0.085 4.233 4.320 -0.003 0.000 0.207 104 K C 2.043 178.758 176.600 0.193 0.000 1.049 104 K CA 1.092 57.489 56.287 0.185 0.000 0.933 104 K CB -0.313 32.279 32.500 0.152 0.000 0.714 104 K HN 0.295 nan 8.250 nan 0.000 0.438 105 F N 1.095 121.129 119.950 0.141 0.000 2.065 105 F HA -0.227 4.299 4.527 -0.003 0.000 0.298 105 F C 1.537 177.320 175.800 -0.028 0.000 1.112 105 F CA 1.629 59.647 58.000 0.030 0.000 1.212 105 F CB -0.601 38.394 39.000 -0.007 0.000 0.975 105 F HN -0.015 nan 8.300 nan 0.000 0.476 106 F N 0.347 120.242 119.950 -0.091 0.000 2.494 106 F HA -0.149 4.376 4.527 -0.003 0.000 0.298 106 F C 2.052 177.738 175.800 -0.190 0.000 1.106 106 F CA 0.916 58.793 58.000 -0.205 0.000 1.452 106 F CB -0.496 38.547 39.000 0.071 0.000 1.085 106 F HN 0.139 nan 8.300 nan 0.000 0.569 107 Q N -0.360 119.431 119.800 -0.015 0.000 2.319 107 Q HA 0.075 4.414 4.340 -0.003 0.000 0.209 107 Q C 0.773 176.713 176.000 -0.100 0.000 0.884 107 Q CA 0.481 56.270 55.803 -0.024 0.000 0.938 107 Q CB 0.173 28.929 28.738 0.030 0.000 1.098 107 Q HN 0.497 nan 8.270 nan 0.000 0.517 108 E N 0.277 120.356 120.200 -0.200 0.000 2.693 108 E HA 0.129 4.477 4.350 -0.003 0.000 0.214 108 E C -0.329 176.067 176.600 -0.340 0.000 0.990 108 E CA -0.172 56.108 56.400 -0.199 0.000 1.047 108 E CB 0.705 30.337 29.700 -0.113 0.000 1.039 108 E HN 0.272 nan 8.360 nan 0.000 0.475 109 Q N 2.569 122.058 119.800 -0.518 0.000 2.369 109 Q HA 0.026 4.365 4.340 -0.003 0.000 0.295 109 Q C -1.895 173.837 176.000 -0.446 0.000 1.075 109 Q CA -0.420 54.998 55.803 -0.642 0.000 0.941 109 Q CB 0.162 28.569 28.738 -0.550 0.000 1.260 109 Q HN 0.133 nan 8.270 nan 0.000 0.417 110 P HA 0.103 nan 4.420 nan 0.000 0.281 110 P C -0.212 176.867 177.300 -0.367 0.000 1.281 110 P CA -0.375 62.486 63.100 -0.399 0.000 0.811 110 P CB 0.894 32.381 31.700 -0.356 0.000 1.154 111 L N -1.000 120.110 121.223 -0.188 0.000 2.463 111 L HA 0.241 4.579 4.340 -0.003 0.000 0.219 111 L C 1.077 177.917 176.870 -0.050 0.000 1.088 111 L CA 1.374 56.157 54.840 -0.096 0.000 0.849 111 L CB -0.502 41.519 42.059 -0.063 0.000 1.012 111 L HN 0.326 nan 8.230 nan 0.000 0.468 112 E N -1.381 118.783 120.200 -0.061 0.000 2.299 112 E HA 0.622 4.971 4.350 -0.003 0.000 0.260 112 E C 0.251 176.841 176.600 -0.017 0.000 0.944 112 E CA 0.045 56.423 56.400 -0.037 0.000 0.815 112 E CB 1.231 30.927 29.700 -0.007 0.000 1.252 112 E HN 0.053 nan 8.360 nan 0.000 0.418 113 G N -0.024 108.725 108.800 -0.086 0.000 2.642 113 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.231 113 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.231 113 G C -1.347 173.400 174.900 -0.256 0.000 1.338 113 G CA -0.187 44.901 45.100 -0.020 0.000 0.883 113 G HN 0.335 nan 8.290 nan 0.000 0.570 114 Y N -1.150 119.302 120.300 0.253 0.000 2.562 114 Y HA 0.699 5.247 4.550 -0.004 0.000 0.345 114 Y C 0.381 176.412 175.900 0.219 0.000 1.045 114 Y CA -0.478 57.715 58.100 0.154 0.000 1.028 114 Y CB 2.072 40.554 38.460 0.037 0.000 1.297 114 Y HN 0.665 nan 8.280 nan 0.000 0.463 115 T N 3.537 118.242 114.554 0.252 0.000 2.809 115 T HA 0.447 4.796 4.350 -0.003 0.000 0.284 115 T C -1.159 173.489 174.700 -0.087 0.000 0.992 115 T CA -0.561 61.584 62.100 0.076 0.000 0.957 115 T CB 0.900 69.799 68.868 0.051 0.000 0.942 115 T HN 0.564 nan 8.240 nan 0.000 0.439 116 L N 4.322 125.443 121.223 -0.170 0.000 2.272 116 L HA 0.573 4.912 4.340 -0.003 0.000 0.289 116 L C -1.259 175.390 176.870 -0.369 0.000 1.032 116 L CA -0.832 53.904 54.840 -0.172 0.000 0.810 116 L CB 0.332 42.299 42.059 -0.153 0.000 1.205 116 L HN 0.600 nan 8.230 nan 0.000 0.422 117 F N 4.232 124.151 119.950 -0.051 0.000 2.390 117 F HA 0.334 4.859 4.527 -0.003 0.000 0.361 117 F C 0.678 176.429 175.800 -0.083 0.000 1.124 117 F CA 0.320 58.294 58.000 -0.045 0.000 1.149 117 F CB 1.522 40.665 39.000 0.238 0.000 1.160 117 F HN 0.463 nan 8.300 nan 0.000 0.501 118 S N 2.189 117.796 115.700 -0.154 0.000 2.851 118 S HA 0.590 5.059 4.470 -0.003 0.000 0.313 118 S C -1.745 172.810 174.600 -0.074 0.000 1.163 118 S CA -0.492 57.617 58.200 -0.153 0.000 0.850 118 S CB 1.168 64.172 63.200 -0.327 0.000 1.245 118 S HN 0.679 nan 8.310 nan 0.000 0.558 119 H N -0.292 118.714 119.070 -0.107 0.000 2.834 119 H HA 0.583 5.137 4.556 -0.003 0.000 0.369 119 H C 0.698 176.088 175.328 0.103 0.000 1.174 119 H CA -0.589 55.422 56.048 -0.062 0.000 1.165 119 H CB 1.367 30.938 29.762 -0.319 0.000 1.820 119 H HN 0.522 nan 8.280 nan 0.000 0.558 120 R N 0.282 120.449 120.500 -0.555 0.000 2.280 120 R HA -0.040 4.298 4.340 -0.003 0.000 0.207 120 R C 0.839 176.947 176.300 -0.320 0.000 1.043 120 R CA 1.454 57.264 56.100 -0.483 0.000 1.006 120 R CB 0.235 30.104 30.300 -0.719 0.000 0.885 120 R HN 0.668 nan 8.270 nan 0.000 0.467 121 S N -1.450 114.110 115.700 -0.233 0.000 2.727 121 S HA 0.218 4.687 4.470 -0.003 0.000 0.249 121 S C 0.630 175.110 174.600 -0.199 0.000 1.079 121 S CA 0.083 58.217 58.200 -0.110 0.000 0.912 121 S CB 0.366 63.576 63.200 0.016 0.000 0.861 121 S HN 0.159 nan 8.310 nan 0.000 0.484 122 A N 3.965 126.747 122.820 -0.063 0.000 2.538 122 A HA 0.193 4.511 4.320 -0.003 0.000 0.280 122 A C -1.044 176.363 177.584 -0.294 0.000 0.987 122 A CA -0.053 51.917 52.037 -0.111 0.000 0.992 122 A CB -0.566 18.452 19.000 0.031 0.000 0.841 122 A HN 0.465 nan 8.150 nan 0.000 0.478 123 P HA -0.144 nan 4.420 nan 0.000 0.215 123 P C 1.211 178.369 177.300 -0.236 0.000 1.157 123 P CA 1.273 64.021 63.100 -0.586 0.000 0.868 123 P CB 0.060 30.695 31.700 -1.774 0.000 0.788 124 N N -0.613 118.108 118.700 0.035 0.000 2.272 124 N HA -0.100 4.638 4.740 -0.003 0.000 0.185 124 N C 1.902 177.462 175.510 0.084 0.000 1.014 124 N CA 1.573 54.753 53.050 0.217 0.000 0.870 124 N CB -0.985 37.670 38.487 0.280 0.000 0.975 124 N HN 0.188 nan 8.380 nan 0.000 0.433 125 G N 0.711 109.499 108.800 -0.019 0.000 2.484 125 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.215 125 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.215 125 G C 1.176 176.062 174.900 -0.022 0.000 1.219 125 G CA 0.276 45.331 45.100 -0.076 0.000 0.791 125 G HN 0.136 nan 8.290 nan 0.000 0.550 126 F N 1.483 121.422 119.950 -0.019 0.000 2.184 126 F HA -0.082 4.443 4.527 -0.004 0.000 0.301 126 F C 2.505 178.279 175.800 -0.043 0.000 1.076 126 F CA 1.247 59.227 58.000 -0.035 0.000 1.295 126 F CB -0.611 38.358 39.000 -0.052 0.000 1.026 126 F HN 0.144 nan 8.300 nan 0.000 0.494 127 K N 0.381 120.878 120.400 0.162 0.000 2.020 127 K HA -0.196 4.123 4.320 -0.003 0.000 0.212 127 K C 2.022 178.643 176.600 0.036 0.000 1.050 127 K CA 2.004 58.354 56.287 0.105 0.000 0.929 127 K CB -0.382 32.201 32.500 0.138 0.000 0.714 127 K HN 0.099 nan 8.250 nan 0.000 0.443 128 V N 0.824 120.744 119.914 0.009 0.000 2.427 128 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 128 V C 2.349 178.350 176.094 -0.155 0.000 1.051 128 V CA 1.885 64.144 62.300 -0.069 0.000 1.048 128 V CB -0.713 31.068 31.823 -0.070 0.000 0.666 128 V HN 0.513 nan 8.190 nan 0.000 0.456 129 A N 0.151 122.902 122.820 -0.116 0.000 1.877 129 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 129 A C 2.198 179.706 177.584 -0.126 0.000 1.186 129 A CA 2.013 53.933 52.037 -0.196 0.000 0.620 129 A CB -0.584 18.463 19.000 0.079 0.000 0.822 129 A HN 0.487 nan 8.150 nan 0.000 0.443 130 I N -0.371 120.174 120.570 -0.041 0.000 2.151 130 I HA -0.261 3.908 4.170 -0.003 0.000 0.243 130 I C 2.359 178.413 176.117 -0.104 0.000 1.080 130 I CA 1.435 62.701 61.300 -0.057 0.000 1.339 130 I CB -0.301 37.672 38.000 -0.044 0.000 1.039 130 I HN 0.183 nan 8.210 nan 0.000 0.409 131 V N 0.201 120.040 119.914 -0.124 0.000 2.307 131 V HA -0.256 3.862 4.120 -0.003 0.000 0.245 131 V C 2.381 178.349 176.094 -0.210 0.000 1.045 131 V CA 1.202 63.403 62.300 -0.165 0.000 1.024 131 V CB -0.557 31.181 31.823 -0.142 0.000 0.651 131 V HN 0.277 nan 8.190 nan 0.000 0.449 132 L N 0.443 121.531 121.223 -0.226 0.000 1.997 132 L HA -0.220 4.118 4.340 -0.003 0.000 0.216 132 L C 2.629 179.442 176.870 -0.094 0.000 1.074 132 L CA 2.351 57.056 54.840 -0.224 0.000 0.763 132 L CB -1.438 40.245 42.059 -0.626 0.000 0.890 132 L HN 0.373 nan 8.230 nan 0.000 0.434 133 S N -0.971 114.720 115.700 -0.015 0.000 2.345 133 S HA -0.143 4.326 4.470 -0.003 0.000 0.220 133 S C 1.684 176.226 174.600 -0.096 0.000 1.031 133 S CA 0.849 59.082 58.200 0.054 0.000 0.996 133 S CB -0.232 63.024 63.200 0.093 0.000 0.882 133 S HN 0.442 nan 8.310 nan 0.000 0.445 134 E N 0.893 121.000 120.200 -0.156 0.000 2.267 134 E HA -0.067 4.281 4.350 -0.003 0.000 0.197 134 E C 1.285 177.677 176.600 -0.347 0.000 0.998 134 E CA 0.716 56.986 56.400 -0.216 0.000 0.830 134 E CB -0.172 29.398 29.700 -0.217 0.000 0.751 134 E HN 0.490 nan 8.360 nan 0.000 0.491 135 L N -0.777 120.156 121.223 -0.483 0.000 2.728 135 L HA 0.212 4.551 4.340 -0.003 0.000 0.238 135 L C 1.199 177.654 176.870 -0.691 0.000 1.143 135 L CA 0.196 54.532 54.840 -0.840 0.000 0.937 135 L CB 0.320 41.635 42.059 -1.239 0.000 1.225 135 L HN 0.102 nan 8.230 nan 0.000 0.507 136 G N 0.365 108.953 108.800 -0.353 0.000 2.168 136 G HA2 -0.321 3.638 3.960 -0.003 0.000 0.257 136 G HA3 -0.321 3.638 3.960 -0.003 0.000 0.257 136 G C 0.252 175.042 174.900 -0.184 0.000 0.997 136 G CA -0.072 44.913 45.100 -0.192 0.000 0.708 136 G HN 0.299 nan 8.290 nan 0.000 0.520 137 F N 0.911 120.769 119.950 -0.153 0.000 2.418 137 F HA 0.376 4.900 4.527 -0.005 0.000 0.341 137 F C 1.242 177.007 175.800 -0.059 0.000 1.120 137 F CA -1.016 56.897 58.000 -0.146 0.000 1.232 137 F CB 0.690 39.558 39.000 -0.219 0.000 1.175 137 F HN 0.078 nan 8.300 nan 0.000 0.569 138 H N 2.752 122.108 119.070 0.476 0.000 2.489 138 H HA 0.287 4.842 4.556 -0.001 0.000 0.322 138 H C -0.988 174.576 175.328 0.393 0.000 1.091 138 H CA -0.413 55.815 56.048 0.300 0.000 1.291 138 H CB 1.073 30.952 29.762 0.195 0.000 1.436 138 H HN 0.609 nan 8.280 nan 0.000 0.480 139 Y N 0.094 120.557 120.300 0.271 0.000 2.581 139 Y HA 0.417 4.966 4.550 -0.002 0.000 0.337 139 Y C -1.259 174.702 175.900 0.101 0.000 1.108 139 Y CA -1.183 57.034 58.100 0.196 0.000 1.033 139 Y CB 1.293 39.831 38.460 0.131 0.000 1.318 139 Y HN 0.318 nan 8.280 nan 0.000 0.459 140 N N 1.360 120.144 118.700 0.140 0.000 2.361 140 N HA 0.480 5.219 4.740 -0.003 0.000 0.302 140 N C -1.254 174.250 175.510 -0.011 0.000 1.074 140 N CA -0.577 52.474 53.050 0.003 0.000 0.850 140 N CB 2.279 40.768 38.487 0.002 0.000 1.228 140 N HN 0.767 nan 8.380 nan 0.000 0.491 141 T N 1.681 116.184 114.554 -0.085 0.000 2.824 141 T HA 0.543 4.891 4.350 -0.003 0.000 0.280 141 T C 0.462 174.893 174.700 -0.448 0.000 0.995 141 T CA -0.400 61.525 62.100 -0.293 0.000 1.009 141 T CB 0.910 69.571 68.868 -0.344 0.000 0.955 141 T HN 0.245 nan 8.240 nan 0.000 0.452 142 I N 3.108 123.277 120.570 -0.669 0.000 2.389 142 I HA 0.409 4.577 4.170 -0.003 0.000 0.288 142 I C -0.837 174.970 176.117 -0.516 0.000 0.999 142 I CA -0.772 60.203 61.300 -0.541 0.000 1.129 142 I CB 1.193 38.731 38.000 -0.770 0.000 1.288 142 I HN 0.511 nan 8.210 nan 0.000 0.444 143 F N 6.159 126.021 119.950 -0.148 0.000 2.404 143 F HA 0.507 5.033 4.527 -0.002 0.000 0.339 143 F C 0.171 175.913 175.800 -0.097 0.000 1.105 143 F CA -0.425 57.491 58.000 -0.139 0.000 1.087 143 F CB 1.126 40.011 39.000 -0.192 0.000 1.143 143 F HN 0.135 nan 8.300 nan 0.000 0.491 144 L N 2.353 123.624 121.223 0.081 0.000 2.334 144 L HA 0.430 4.768 4.340 -0.003 0.000 0.272 144 L C -0.561 176.329 176.870 0.033 0.000 1.020 144 L CA -0.900 53.974 54.840 0.058 0.000 0.812 144 L CB 1.620 43.688 42.059 0.016 0.000 1.264 144 L HN 0.503 nan 8.230 nan 0.000 0.439 145 D N 0.852 121.291 120.400 0.064 0.000 2.256 145 D HA 0.242 4.881 4.640 -0.003 0.000 0.240 145 D C 0.503 176.937 176.300 0.222 0.000 1.062 145 D CA -0.308 53.714 54.000 0.036 0.000 0.832 145 D CB 1.376 42.196 40.800 0.032 0.000 1.135 145 D HN 0.351 nan 8.370 nan 0.000 0.484 146 F N 2.283 122.234 119.950 0.002 0.000 2.163 146 F HA -0.155 4.370 4.527 -0.003 0.000 0.297 146 F C 1.881 177.731 175.800 0.083 0.000 1.094 146 F CA 0.159 58.096 58.000 -0.105 0.000 1.290 146 F CB 0.096 38.897 39.000 -0.332 0.000 1.017 146 F HN 0.309 nan 8.300 nan 0.000 0.483 147 N N 0.992 119.820 118.700 0.214 0.000 2.039 147 N HA -0.158 4.580 4.740 -0.003 0.000 0.193 147 N C 1.359 176.941 175.510 0.120 0.000 1.044 147 N CA 0.972 54.098 53.050 0.127 0.000 0.847 147 N CB -0.696 37.832 38.487 0.067 0.000 1.030 147 N HN -0.007 nan 8.380 nan 0.000 0.422 148 L N 0.696 121.983 121.223 0.107 0.000 2.642 148 L HA 0.087 4.426 4.340 -0.003 0.000 0.236 148 L C 1.213 178.146 176.870 0.105 0.000 1.169 148 L CA 0.699 55.589 54.840 0.084 0.000 0.851 148 L CB -1.616 40.482 42.059 0.066 0.000 0.968 148 L HN 0.385 nan 8.230 nan 0.000 0.453 149 G N -0.386 108.520 108.800 0.178 0.000 2.379 149 G HA2 -0.357 3.602 3.960 -0.003 0.000 0.297 149 G HA3 -0.357 3.602 3.960 -0.003 0.000 0.297 149 G C 1.075 176.028 174.900 0.088 0.000 1.004 149 G CA 0.748 45.932 45.100 0.139 0.000 0.921 149 G HN 0.544 nan 8.290 nan 0.000 0.511 150 E N -0.289 120.030 120.200 0.198 0.000 2.265 150 E HA -0.154 4.194 4.350 -0.003 0.000 0.196 150 E C 1.728 178.362 176.600 0.056 0.000 0.996 150 E CA 1.052 57.516 56.400 0.107 0.000 0.832 150 E CB -0.163 29.596 29.700 0.099 0.000 0.756 150 E HN 0.951 nan 8.360 nan 0.000 0.491 151 H N -0.173 118.865 119.070 -0.053 0.000 2.669 151 H HA 0.245 4.799 4.556 -0.003 0.000 0.297 151 H C 0.863 176.232 175.328 0.069 0.000 1.071 151 H CA 0.062 56.039 56.048 -0.118 0.000 1.182 151 H CB -0.060 29.636 29.762 -0.111 0.000 1.343 151 H HN 0.081 nan 8.280 nan 0.000 0.582 152 R N -0.361 120.031 120.500 -0.179 0.000 2.612 152 R HA 0.310 4.648 4.340 -0.003 0.000 0.260 152 R C 0.381 176.639 176.300 -0.069 0.000 0.943 152 R CA 0.237 56.226 56.100 -0.186 0.000 1.036 152 R CB 0.857 30.970 30.300 -0.312 0.000 1.520 152 R HN 0.210 nan 8.270 nan 0.000 0.563 153 A N 3.863 126.673 122.820 -0.016 0.000 2.548 153 A HA 0.120 4.439 4.320 -0.003 0.000 0.247 153 A C -1.354 176.222 177.584 -0.014 0.000 1.067 153 A CA -0.849 51.185 52.037 -0.005 0.000 0.757 153 A CB 0.054 19.071 19.000 0.028 0.000 0.996 153 A HN -0.007 nan 8.150 nan 0.000 0.504 154 P HA -0.237 nan 4.420 nan 0.000 0.219 154 P C 1.004 178.230 177.300 -0.123 0.000 1.144 154 P CA 1.621 64.666 63.100 -0.091 0.000 0.806 154 P CB 0.312 31.960 31.700 -0.086 0.000 0.771 155 E N -0.648 119.493 120.200 -0.099 0.000 2.118 155 E HA -0.195 4.154 4.350 -0.003 0.000 0.195 155 E C 1.754 178.222 176.600 -0.221 0.000 0.992 155 E CA 1.084 57.378 56.400 -0.177 0.000 0.804 155 E CB -0.892 28.748 29.700 -0.100 0.000 0.741 155 E HN 0.181 nan 8.360 nan 0.000 0.458 156 F N -0.403 119.406 119.950 -0.235 0.000 2.270 156 F HA 0.029 4.555 4.527 -0.002 0.000 0.295 156 F C 2.079 177.713 175.800 -0.277 0.000 1.087 156 F CA 0.984 58.823 58.000 -0.268 0.000 1.365 156 F CB -0.450 38.445 39.000 -0.176 0.000 1.056 156 F HN 0.010 nan 8.300 nan 0.000 0.506 157 V N -0.577 119.154 119.914 -0.305 0.000 2.720 157 V HA -0.213 3.906 4.120 -0.003 0.000 0.256 157 V C 2.398 178.224 176.094 -0.447 0.000 1.082 157 V CA 2.202 64.259 62.300 -0.405 0.000 1.101 157 V CB -0.761 30.918 31.823 -0.240 0.000 0.693 157 V HN 0.521 nan 8.190 nan 0.000 0.479 158 S N -1.212 114.257 115.700 -0.384 0.000 2.402 158 S HA -0.121 4.348 4.470 -0.003 0.000 0.229 158 S C 1.771 176.153 174.600 -0.363 0.000 1.021 158 S CA 1.927 59.929 58.200 -0.330 0.000 0.974 158 S CB -0.059 62.956 63.200 -0.307 0.000 0.800 158 S HN 0.496 nan 8.310 nan 0.000 0.484 159 V N 1.683 121.297 119.914 -0.500 0.000 2.283 159 V HA 0.097 4.216 4.120 -0.003 0.000 0.239 159 V C 0.989 176.747 176.094 -0.561 0.000 1.035 159 V CA 1.408 63.437 62.300 -0.452 0.000 1.018 159 V CB -0.624 30.856 31.823 -0.572 0.000 0.658 159 V HN 0.626 nan 8.190 nan 0.000 0.459 160 N N 0.857 119.019 118.700 -0.898 0.000 2.564 160 N HA 0.238 4.976 4.740 -0.003 0.000 0.248 160 N C -1.597 173.332 175.510 -0.969 0.000 0.986 160 N CA -2.346 50.122 53.050 -0.971 0.000 0.921 160 N CB 1.833 39.932 38.487 -0.646 0.000 1.136 160 N HN 0.026 nan 8.380 nan 0.000 0.509 161 P HA -0.190 nan 4.420 nan 0.000 0.218 161 P C 0.600 177.543 177.300 -0.596 0.000 1.146 161 P CA 1.143 63.799 63.100 -0.741 0.000 0.813 161 P CB 0.347 31.632 31.700 -0.692 0.000 0.778 162 N N -0.039 118.230 118.700 -0.717 0.000 2.494 162 N HA -0.035 4.703 4.740 -0.003 0.000 0.182 162 N C 0.443 175.851 175.510 -0.169 0.000 1.076 162 N CA 0.803 53.657 53.050 -0.328 0.000 0.908 162 N CB -0.160 38.240 38.487 -0.144 0.000 0.967 162 N HN -0.086 nan 8.380 nan 0.000 0.449 163 A N 0.421 123.131 122.820 -0.184 0.000 2.846 163 A HA -0.173 4.146 4.320 -0.003 0.000 0.287 163 A C -0.230 177.480 177.584 0.209 0.000 1.469 163 A CA 0.891 52.951 52.037 0.038 0.000 0.757 163 A CB -1.356 17.623 19.000 -0.035 0.000 1.033 163 A HN 0.395 nan 8.150 nan 0.000 0.516 164 R N -1.486 119.152 120.500 0.230 0.000 2.869 164 R HA 0.763 5.102 4.340 -0.003 0.000 0.263 164 R C -0.121 176.361 176.300 0.303 0.000 1.066 164 R CA 0.029 56.243 56.100 0.189 0.000 0.960 164 R CB 1.502 31.855 30.300 0.088 0.000 1.221 164 R HN 0.977 nan 8.270 nan 0.000 0.474 165 V N -0.850 119.188 119.914 0.206 0.000 2.815 165 V HA 0.689 4.807 4.120 -0.003 0.000 0.314 165 V C -2.153 174.054 176.094 0.188 0.000 1.064 165 V CA -1.993 60.459 62.300 0.253 0.000 0.952 165 V CB 1.764 33.728 31.823 0.236 0.000 1.020 165 V HN 0.624 nan 8.190 nan 0.000 0.439 166 P HA 0.686 nan 4.420 nan 0.000 0.277 166 P C -0.741 176.722 177.300 0.270 0.000 1.271 166 P CA -0.372 62.847 63.100 0.197 0.000 0.795 166 P CB 1.662 33.429 31.700 0.112 0.000 1.101 167 A N 0.255 123.264 122.820 0.316 0.000 2.540 167 A HA 0.618 4.937 4.320 -0.003 0.000 0.297 167 A C -1.832 175.956 177.584 0.340 0.000 1.056 167 A CA -0.492 51.737 52.037 0.320 0.000 0.700 167 A CB 1.006 20.189 19.000 0.304 0.000 1.280 167 A HN 0.515 nan 8.150 nan 0.000 0.398 168 L N 2.428 123.788 121.223 0.229 0.000 2.431 168 L HA 0.794 5.133 4.340 -0.003 0.000 0.266 168 L C -1.520 175.428 176.870 0.130 0.000 0.978 168 L CA -0.334 54.611 54.840 0.175 0.000 0.822 168 L CB 1.652 43.751 42.059 0.067 0.000 1.310 168 L HN 0.632 nan 8.230 nan 0.000 0.409 169 I N 3.865 124.501 120.570 0.111 0.000 2.339 169 I HA 0.296 4.464 4.170 -0.003 0.000 0.290 169 I C -0.721 175.250 176.117 -0.244 0.000 0.994 169 I CA -0.427 60.847 61.300 -0.044 0.000 1.191 169 I CB 1.471 39.462 38.000 -0.015 0.000 1.343 169 I HN 0.543 nan 8.210 nan 0.000 0.458 170 D N 6.259 126.535 120.400 -0.207 0.000 2.441 170 D HA 0.110 4.748 4.640 -0.003 0.000 0.221 170 D C 1.169 177.285 176.300 -0.305 0.000 1.156 170 D CA -0.089 53.758 54.000 -0.255 0.000 0.896 170 D CB 0.526 41.267 40.800 -0.098 0.000 1.028 170 D HN 0.430 nan 8.370 nan 0.000 0.509 171 H N 2.612 121.568 119.070 -0.190 0.000 2.293 171 H HA -0.099 4.456 4.556 -0.002 0.000 0.300 171 H C 1.895 177.139 175.328 -0.141 0.000 1.082 171 H CA 1.471 57.440 56.048 -0.132 0.000 1.308 171 H CB -0.346 29.342 29.762 -0.124 0.000 1.375 171 H HN 0.564 nan 8.280 nan 0.000 0.495 172 G N 0.645 109.378 108.800 -0.111 0.000 2.485 172 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.221 172 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.221 172 G C 1.052 175.925 174.900 -0.045 0.000 1.115 172 G CA 0.454 45.502 45.100 -0.087 0.000 0.751 172 G HN 0.285 nan 8.290 nan 0.000 0.567 173 M N 1.943 121.515 119.600 -0.046 0.000 3.428 173 M HA 0.183 4.662 4.480 -0.003 0.000 0.229 173 M C -0.365 175.938 176.300 0.005 0.000 1.299 173 M CA -0.285 55.014 55.300 -0.002 0.000 1.405 173 M CB 0.470 33.091 32.600 0.035 0.000 1.119 173 M HN 0.009 nan 8.290 nan 0.000 0.613 174 D N 1.520 121.928 120.400 0.012 0.000 2.706 174 D HA -0.228 4.411 4.640 -0.003 0.000 0.230 174 D C -0.240 176.082 176.300 0.038 0.000 1.184 174 D CA 0.739 54.755 54.000 0.026 0.000 0.628 174 D CB -1.232 39.583 40.800 0.024 0.000 1.019 174 D HN 0.686 nan 8.370 nan 0.000 0.415 175 N N -1.621 117.104 118.700 0.041 0.000 2.735 175 N HA -0.233 4.505 4.740 -0.003 0.000 0.248 175 N C 0.195 175.716 175.510 0.017 0.000 1.083 175 N CA 0.408 53.486 53.050 0.047 0.000 0.703 175 N CB -1.198 37.363 38.487 0.124 0.000 1.005 175 N HN 0.466 nan 8.380 nan 0.000 0.550 176 L N 0.771 121.984 121.223 -0.017 0.000 2.540 176 L HA 0.103 4.442 4.340 -0.003 0.000 0.276 176 L C 0.638 177.492 176.870 -0.026 0.000 1.212 176 L CA 0.534 55.363 54.840 -0.018 0.000 0.893 176 L CB 0.695 42.729 42.059 -0.042 0.000 1.138 176 L HN 0.215 nan 8.230 nan 0.000 0.491 177 S N 5.526 121.240 115.700 0.023 0.000 2.433 177 S HA 0.689 5.157 4.470 -0.003 0.000 0.310 177 S C -0.541 174.112 174.600 0.089 0.000 1.097 177 S CA -0.693 57.546 58.200 0.065 0.000 1.103 177 S CB 0.140 63.392 63.200 0.086 0.000 0.992 177 S HN 0.465 nan 8.310 nan 0.000 0.469 178 I N 6.763 127.365 120.570 0.053 0.000 2.406 178 I HA 0.599 4.767 4.170 -0.003 0.000 0.290 178 I C -0.169 176.029 176.117 0.135 0.000 0.999 178 I CA -0.548 60.755 61.300 0.004 0.000 1.124 178 I CB 1.363 39.264 38.000 -0.165 0.000 1.289 178 I HN 0.669 nan 8.210 nan 0.000 0.441 179 W N 4.209 125.475 121.300 -0.057 0.000 2.820 179 W HA 0.742 5.404 4.660 0.003 0.000 0.350 179 W C -0.759 175.744 176.519 -0.028 0.000 1.116 179 W CA -1.080 56.242 57.345 -0.039 0.000 1.146 179 W CB 1.044 30.462 29.460 -0.071 0.000 1.433 179 W HN 0.499 nan 8.180 nan 0.000 0.561 180 E N 0.922 121.197 120.200 0.126 0.000 7.466 180 E HA -0.185 4.164 4.350 -0.003 0.000 0.222 180 E C 1.128 177.702 176.600 -0.044 0.000 0.883 180 E CA 0.837 57.229 56.400 -0.013 0.000 1.631 180 E CB -0.789 28.772 29.700 -0.232 0.000 0.901 180 E HN 0.686 nan 8.360 nan 0.000 0.264 181 S N 1.428 117.134 115.700 0.009 0.000 2.413 181 S HA -0.244 4.224 4.470 -0.003 0.000 0.237 181 S C 1.772 176.336 174.600 -0.061 0.000 1.044 181 S CA 1.965 60.165 58.200 0.000 0.000 1.024 181 S CB -0.188 63.043 63.200 0.051 0.000 0.829 181 S HN 0.642 nan 8.310 nan 0.000 0.475 182 G N 1.401 110.129 108.800 -0.120 0.000 2.414 182 G HA2 0.139 4.097 3.960 -0.003 0.000 0.215 182 G HA3 0.139 4.097 3.960 -0.003 0.000 0.215 182 G C 1.738 176.526 174.900 -0.187 0.000 1.188 182 G CA 0.818 45.801 45.100 -0.196 0.000 0.783 182 G HN 0.848 nan 8.290 nan 0.000 0.537 183 A N 0.635 123.340 122.820 -0.192 0.000 1.972 183 A HA 0.061 4.380 4.320 -0.003 0.000 0.219 183 A C 2.387 179.910 177.584 -0.102 0.000 1.169 183 A CA 1.198 53.135 52.037 -0.167 0.000 0.635 183 A CB -0.321 18.532 19.000 -0.245 0.000 0.810 183 A HN 0.405 nan 8.150 nan 0.000 0.446 184 I N -0.256 120.261 120.570 -0.089 0.000 2.202 184 I HA -0.252 3.916 4.170 -0.003 0.000 0.242 184 I C 2.350 178.450 176.117 -0.027 0.000 1.091 184 I CA 1.097 62.373 61.300 -0.041 0.000 1.368 184 I CB -0.471 37.509 38.000 -0.033 0.000 1.058 184 I HN 0.298 nan 8.210 nan 0.000 0.410 185 L N 0.372 121.552 121.223 -0.072 0.000 2.017 185 L HA -0.232 4.107 4.340 -0.003 0.000 0.208 185 L C 2.615 179.384 176.870 -0.169 0.000 1.073 185 L CA 1.443 56.221 54.840 -0.103 0.000 0.745 185 L CB -0.707 41.293 42.059 -0.098 0.000 0.894 185 L HN 0.297 nan 8.230 nan 0.000 0.432 186 L N -0.863 120.246 121.223 -0.191 0.000 2.127 186 L HA -0.265 4.073 4.340 -0.003 0.000 0.211 186 L C 2.769 179.506 176.870 -0.221 0.000 1.089 186 L CA 1.114 55.774 54.840 -0.299 0.000 0.757 186 L CB -0.754 41.187 42.059 -0.198 0.000 0.899 186 L HN 0.448 nan 8.230 nan 0.000 0.434 187 H N 0.620 119.596 119.070 -0.156 0.000 2.299 187 H HA -0.139 4.417 4.556 -0.000 0.000 0.302 187 H C 2.307 177.614 175.328 -0.035 0.000 1.078 187 H CA 1.671 57.673 56.048 -0.077 0.000 1.323 187 H CB 0.091 29.830 29.762 -0.039 0.000 1.381 187 H HN 0.244 nan 8.280 nan 0.000 0.498 188 L N 0.778 122.018 121.223 0.028 0.000 1.970 188 L HA -0.197 4.141 4.340 -0.003 0.000 0.212 188 L C 3.117 180.007 176.870 0.033 0.000 1.071 188 L CA 1.668 56.574 54.840 0.109 0.000 0.751 188 L CB -0.782 41.356 42.059 0.131 0.000 0.889 188 L HN 0.207 nan 8.230 nan 0.000 0.432 189 V N -2.262 117.554 119.914 -0.164 0.000 2.282 189 V HA -0.275 3.843 4.120 -0.003 0.000 0.249 189 V C 2.212 178.184 176.094 -0.203 0.000 1.057 189 V CA 2.251 64.403 62.300 -0.247 0.000 1.032 189 V CB -0.985 30.481 31.823 -0.596 0.000 0.645 189 V HN 0.449 nan 8.190 nan 0.000 0.447 190 N N 0.634 119.119 118.700 -0.359 0.000 2.166 190 N HA -0.172 4.566 4.740 -0.003 0.000 0.186 190 N C 1.868 177.408 175.510 0.050 0.000 1.019 190 N CA 2.093 55.097 53.050 -0.077 0.000 0.856 190 N CB -0.324 38.108 38.487 -0.093 0.000 0.993 190 N HN 0.693 nan 8.380 nan 0.000 0.426 191 K N -0.241 120.132 120.400 -0.045 0.000 2.001 191 K HA -0.151 4.168 4.320 -0.003 0.000 0.208 191 K C 2.080 178.795 176.600 0.192 0.000 1.048 191 K CA 0.874 57.163 56.287 0.004 0.000 0.932 191 K CB -0.297 32.143 32.500 -0.099 0.000 0.715 191 K HN 0.057 nan 8.250 nan 0.000 0.437 192 Y N 0.193 120.606 120.300 0.188 0.000 2.151 192 Y HA -0.328 4.219 4.550 -0.006 0.000 0.284 192 Y C 2.163 178.179 175.900 0.193 0.000 1.166 192 Y CA 1.997 60.214 58.100 0.195 0.000 1.163 192 Y CB -0.419 38.065 38.460 0.040 0.000 0.974 192 Y HN 0.251 nan 8.280 nan 0.000 0.511 193 Y N 1.341 121.743 120.300 0.171 0.000 2.145 193 Y HA -0.191 4.348 4.550 -0.019 0.000 0.286 193 Y C 2.336 178.260 175.900 0.041 0.000 1.145 193 Y CA 2.148 60.329 58.100 0.135 0.000 1.148 193 Y CB -0.705 37.942 38.460 0.313 0.000 0.981 193 Y HN 0.104 nan 8.280 nan 0.000 0.507 194 K N 0.151 120.469 120.400 -0.136 0.000 2.555 194 K HA -0.111 4.208 4.320 -0.003 0.000 0.193 194 K C 1.583 178.091 176.600 -0.154 0.000 1.032 194 K CA 0.984 57.130 56.287 -0.236 0.000 1.004 194 K CB 0.025 32.464 32.500 -0.102 0.000 0.804 194 K HN 0.505 nan 8.250 nan 0.000 0.496 195 E N -1.133 118.991 120.200 -0.127 0.000 2.332 195 E HA -0.041 4.307 4.350 -0.003 0.000 0.202 195 E C 1.391 177.892 176.600 -0.165 0.000 0.877 195 E CA 0.801 57.138 56.400 -0.105 0.000 0.979 195 E CB 0.569 30.252 29.700 -0.028 0.000 0.969 195 E HN 0.370 nan 8.360 nan 0.000 0.495 196 T N -3.749 110.639 114.554 -0.277 0.000 3.023 196 T HA 0.265 4.613 4.350 -0.003 0.000 0.249 196 T C 1.545 176.157 174.700 -0.147 0.000 1.050 196 T CA 0.746 62.680 62.100 -0.277 0.000 1.088 196 T CB 0.841 69.375 68.868 -0.556 0.000 0.946 196 T HN 0.252 nan 8.240 nan 0.000 0.480 197 G N 1.748 110.474 108.800 -0.124 0.000 2.176 197 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.253 197 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.253 197 G C -0.057 174.944 174.900 0.167 0.000 0.979 197 G CA 0.120 45.192 45.100 -0.047 0.000 0.641 197 G HN 0.856 nan 8.290 nan 0.000 0.530 198 N N 0.928 119.730 118.700 0.171 0.000 2.479 198 N HA 0.433 5.171 4.740 -0.003 0.000 0.261 198 N C -2.614 173.110 175.510 0.357 0.000 0.979 198 N CA -1.840 51.347 53.050 0.227 0.000 0.930 198 N CB 2.093 40.666 38.487 0.144 0.000 1.172 198 N HN 0.020 nan 8.380 nan 0.000 0.499 199 P HA 0.065 nan 4.420 nan 0.000 0.231 199 P C 0.046 177.446 177.300 0.168 0.000 1.756 199 P CA -0.038 63.124 63.100 0.104 0.000 0.990 199 P CB -0.045 31.422 31.700 -0.389 0.000 1.973 200 L N 2.308 123.691 121.223 0.267 0.000 2.490 200 L HA 0.005 4.343 4.340 -0.003 0.000 0.274 200 L C 1.735 178.617 176.870 0.019 0.000 1.201 200 L CA 0.006 54.889 54.840 0.073 0.000 0.869 200 L CB -0.033 41.971 42.059 -0.092 0.000 1.123 200 L HN 0.273 nan 8.230 nan 0.000 0.484 201 L N 2.273 123.467 121.223 -0.048 0.000 4.491 201 L HA -0.330 4.009 4.340 -0.003 0.000 0.433 201 L C 0.385 177.348 176.870 0.155 0.000 1.135 201 L CA 0.892 55.708 54.840 -0.040 0.000 0.971 201 L CB -1.634 40.355 42.059 -0.118 0.000 1.949 201 L HN 0.757 nan 8.230 nan 0.000 0.953 202 W N -1.071 120.170 121.300 -0.099 0.000 4.204 202 W HA 0.600 5.277 4.660 0.030 0.000 0.468 202 W C -0.244 176.203 176.519 -0.120 0.000 1.772 202 W CA 0.195 57.489 57.345 -0.085 0.000 0.971 202 W CB 1.613 31.029 29.460 -0.075 0.000 2.196 202 W HN -0.178 nan 8.180 nan 0.000 0.632 203 S N 0.109 115.417 115.700 -0.653 0.000 2.580 203 S HA 0.103 4.571 4.470 -0.003 0.000 0.281 203 S C -0.887 173.180 174.600 -0.889 0.000 1.129 203 S CA -0.034 57.769 58.200 -0.662 0.000 0.862 203 S CB 1.008 63.883 63.200 -0.541 0.000 1.090 203 S HN 0.474 nan 8.310 nan 0.000 0.451 204 D N 1.133 121.179 120.400 -0.591 0.000 2.340 204 D HA 0.215 4.854 4.640 -0.003 0.000 0.217 204 D C -0.040 176.105 176.300 -0.259 0.000 1.081 204 D CA -0.077 53.635 54.000 -0.481 0.000 0.842 204 D CB 0.148 40.795 40.800 -0.255 0.000 0.934 204 D HN 0.375 nan 8.370 nan 0.000 0.511 205 D N -0.127 120.098 120.400 -0.292 0.000 2.303 205 D HA 0.132 4.770 4.640 -0.003 0.000 0.236 205 D C 0.909 177.080 176.300 -0.214 0.000 1.068 205 D CA -0.744 53.143 54.000 -0.190 0.000 0.830 205 D CB 1.311 42.022 40.800 -0.149 0.000 1.109 205 D HN -0.087 nan 8.370 nan 0.000 0.496 206 L N 4.755 125.896 121.223 -0.136 0.000 2.042 206 L HA -0.055 4.284 4.340 -0.003 0.000 0.210 206 L C 2.046 178.856 176.870 -0.100 0.000 1.076 206 L CA 2.393 57.167 54.840 -0.110 0.000 0.749 206 L CB -0.698 41.332 42.059 -0.049 0.000 0.893 206 L HN 0.645 nan 8.230 nan 0.000 0.432 207 A N -1.034 121.739 122.820 -0.079 0.000 1.940 207 A HA -0.236 4.083 4.320 -0.003 0.000 0.219 207 A C 1.979 179.527 177.584 -0.060 0.000 1.176 207 A CA 2.035 54.039 52.037 -0.054 0.000 0.631 207 A CB -0.753 18.223 19.000 -0.041 0.000 0.814 207 A HN 0.529 nan 8.150 nan 0.000 0.446 208 D N -0.641 119.695 120.400 -0.105 0.000 2.123 208 D HA -0.084 4.554 4.640 -0.003 0.000 0.200 208 D C 2.236 178.453 176.300 -0.138 0.000 0.976 208 D CA 1.206 55.143 54.000 -0.105 0.000 0.831 208 D CB -0.435 40.275 40.800 -0.149 0.000 0.974 208 D HN 0.602 nan 8.370 nan 0.000 0.469 209 Q N 0.342 119.968 119.800 -0.291 0.000 2.096 209 Q HA -0.137 4.202 4.340 -0.003 0.000 0.204 209 Q C 2.150 178.143 176.000 -0.013 0.000 0.982 209 Q CA 1.719 57.293 55.803 -0.382 0.000 0.850 209 Q CB -0.183 28.222 28.738 -0.555 0.000 0.901 209 Q HN 0.278 nan 8.270 nan 0.000 0.422 210 S N -0.084 115.617 115.700 0.001 0.000 2.453 210 S HA -0.114 4.354 4.470 -0.003 0.000 0.231 210 S C 1.758 176.415 174.600 0.095 0.000 1.005 210 S CA 0.595 58.834 58.200 0.064 0.000 0.949 210 S CB 0.083 63.295 63.200 0.020 0.000 0.774 210 S HN 0.223 nan 8.310 nan 0.000 0.510 211 Q N 1.075 120.935 119.800 0.101 0.000 2.163 211 Q HA 0.258 4.597 4.340 -0.003 0.000 0.198 211 Q C 2.281 178.479 176.000 0.330 0.000 0.954 211 Q CA 0.948 56.857 55.803 0.177 0.000 0.851 211 Q CB -0.506 28.341 28.738 0.180 0.000 0.928 211 Q HN 0.612 nan 8.270 nan 0.000 0.459 212 I N 1.162 121.908 120.570 0.294 0.000 2.142 212 I HA -0.301 3.867 4.170 -0.003 0.000 0.240 212 I C 1.767 178.143 176.117 0.433 0.000 1.078 212 I CA 1.175 62.707 61.300 0.386 0.000 1.343 212 I CB -0.433 37.792 38.000 0.374 0.000 1.046 212 I HN 0.279 nan 8.210 nan 0.000 0.405 213 N N 0.937 119.882 118.700 0.409 0.000 2.104 213 N HA -0.186 4.553 4.740 -0.003 0.000 0.190 213 N C 2.006 177.799 175.510 0.471 0.000 1.024 213 N CA 1.166 54.490 53.050 0.456 0.000 0.853 213 N CB -0.221 38.537 38.487 0.451 0.000 1.008 213 N HN 0.346 nan 8.380 nan 0.000 0.424 214 A N 1.108 124.108 122.820 0.299 0.000 1.859 214 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 214 A C 1.792 179.500 177.584 0.206 0.000 1.198 214 A CA 1.528 53.651 52.037 0.143 0.000 0.629 214 A CB -1.303 17.666 19.000 -0.051 0.000 0.830 214 A HN 0.475 nan 8.150 nan 0.000 0.446 215 W N -0.869 120.602 121.300 0.285 0.000 2.374 215 W HA -0.040 4.614 4.660 -0.009 0.000 0.288 215 W C 2.039 178.816 176.519 0.429 0.000 1.218 215 W CA 0.947 58.529 57.345 0.395 0.000 1.245 215 W CB -0.346 29.320 29.460 0.345 0.000 1.126 215 W HN 0.398 nan 8.180 nan 0.000 0.545 216 L N -0.987 120.553 121.223 0.527 0.000 2.056 216 L HA -0.118 4.220 4.340 -0.003 0.000 0.207 216 L C 2.039 178.992 176.870 0.138 0.000 1.078 216 L CA 1.871 56.886 54.840 0.291 0.000 0.749 216 L CB -1.047 41.113 42.059 0.169 0.000 0.901 216 L HN -0.077 nan 8.230 nan 0.000 0.433 217 F N -1.618 118.437 119.950 0.174 0.000 2.186 217 F HA -0.208 4.315 4.527 -0.007 0.000 0.299 217 F C 2.251 178.139 175.800 0.147 0.000 1.090 217 F CA 1.620 59.688 58.000 0.113 0.000 1.307 217 F CB -0.589 38.461 39.000 0.084 0.000 1.019 217 F HN 0.177 nan 8.300 nan 0.000 0.489 218 F N 1.026 121.094 119.950 0.197 0.000 2.102 218 F HA -0.233 4.292 4.527 -0.003 0.000 0.298 218 F C 2.557 178.384 175.800 0.044 0.000 1.105 218 F CA 1.719 59.781 58.000 0.103 0.000 1.239 218 F CB -0.891 38.159 39.000 0.084 0.000 0.991 218 F HN -0.051 nan 8.300 nan 0.000 0.474 219 Q N 0.372 120.124 119.800 -0.080 0.000 2.046 219 Q HA -0.163 4.176 4.340 -0.003 0.000 0.200 219 Q C 2.270 178.045 176.000 -0.374 0.000 0.975 219 Q CA 2.724 58.208 55.803 -0.531 0.000 0.836 219 Q CB -0.770 27.508 28.738 -0.766 0.000 0.896 219 Q HN 0.577 nan 8.270 nan 0.000 0.428 220 T N -2.017 112.404 114.554 -0.222 0.000 2.995 220 T HA -0.036 4.312 4.350 -0.003 0.000 0.269 220 T C 1.819 176.421 174.700 -0.163 0.000 1.091 220 T CA 1.462 63.435 62.100 -0.212 0.000 1.128 220 T CB -0.169 68.580 68.868 -0.198 0.000 0.891 220 T HN 0.285 nan 8.240 nan 0.000 0.492 221 S N -0.425 115.229 115.700 -0.076 0.000 2.520 221 S HA 0.456 4.925 4.470 -0.003 0.000 0.219 221 S C 1.855 176.440 174.600 -0.025 0.000 1.028 221 S CA 0.169 58.361 58.200 -0.014 0.000 0.921 221 S CB 0.137 63.402 63.200 0.107 0.000 0.844 221 S HN 0.581 nan 8.310 nan 0.000 0.495 222 G N -0.257 108.498 108.800 -0.075 0.000 3.342 222 G HA2 0.233 4.192 3.960 -0.003 0.000 0.252 222 G HA3 0.233 4.192 3.960 -0.003 0.000 0.252 222 G C 0.807 175.585 174.900 -0.203 0.000 1.011 222 G CA -0.009 45.052 45.100 -0.065 0.000 0.869 222 G HN 0.540 nan 8.290 nan 0.000 0.514 223 H N -0.154 118.628 119.070 -0.480 0.000 2.338 223 H HA 0.294 4.849 4.556 -0.002 0.000 0.291 223 H C 2.550 177.555 175.328 -0.537 0.000 0.989 223 H CA 0.836 56.557 56.048 -0.543 0.000 1.281 223 H CB 0.435 29.749 29.762 -0.746 0.000 1.484 223 H HN 0.159 nan 8.280 nan 0.000 0.576 224 A N 1.729 124.023 122.820 -0.877 0.000 1.873 224 A HA -0.011 4.307 4.320 -0.003 0.000 0.215 224 A C -0.342 176.734 177.584 -0.846 0.000 1.186 224 A CA 1.143 52.340 52.037 -1.400 0.000 0.616 224 A CB -1.341 16.659 19.000 -1.666 0.000 0.823 224 A HN 0.408 nan 8.150 nan 0.000 0.442 225 P HA -0.150 nan 4.420 nan 0.000 0.216 225 P C 1.554 178.738 177.300 -0.193 0.000 1.150 225 P CA 1.170 64.110 63.100 -0.267 0.000 0.837 225 P CB -0.094 31.511 31.700 -0.158 0.000 0.786 226 M N -1.706 117.800 119.600 -0.156 0.000 2.200 226 M HA -0.029 4.450 4.480 -0.003 0.000 0.265 226 M C 2.166 178.456 176.300 -0.017 0.000 1.066 226 M CA 1.344 56.654 55.300 0.017 0.000 1.127 226 M CB -1.479 31.175 32.600 0.090 0.000 1.379 226 M HN -0.011 nan 8.290 nan 0.000 0.420 227 I N -0.002 120.479 120.570 -0.149 0.000 2.286 227 I HA -0.193 3.975 4.170 -0.003 0.000 0.248 227 I C 2.518 178.681 176.117 0.077 0.000 1.115 227 I CA 1.246 62.543 61.300 -0.004 0.000 1.392 227 I CB -0.900 37.103 38.000 0.006 0.000 1.065 227 I HN 0.324 nan 8.210 nan 0.000 0.418 228 G N 0.338 109.123 108.800 -0.025 0.000 2.421 228 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.216 228 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.216 228 G C 1.539 176.444 174.900 0.008 0.000 1.171 228 G CA 0.420 45.547 45.100 0.046 0.000 0.775 228 G HN 0.284 nan 8.290 nan 0.000 0.543 229 Q N 0.771 120.473 119.800 -0.164 0.000 2.079 229 Q HA 0.031 4.369 4.340 -0.003 0.000 0.200 229 Q C 2.904 178.869 176.000 -0.059 0.000 0.974 229 Q CA 1.384 56.987 55.803 -0.333 0.000 0.840 229 Q CB -1.053 26.928 28.738 -1.261 0.000 0.898 229 Q HN 0.437 nan 8.270 nan 0.000 0.430 230 A N 1.352 124.201 122.820 0.049 0.000 1.865 230 A HA -0.164 4.155 4.320 -0.003 0.000 0.217 230 A C 2.315 180.007 177.584 0.182 0.000 1.191 230 A CA 1.431 53.593 52.037 0.210 0.000 0.623 230 A CB -0.934 18.204 19.000 0.229 0.000 0.826 230 A HN 0.327 nan 8.150 nan 0.000 0.444 231 L N -1.502 119.848 121.223 0.211 0.000 2.079 231 L HA -0.253 4.085 4.340 -0.003 0.000 0.210 231 L C 2.679 179.696 176.870 0.245 0.000 1.081 231 L CA 1.937 56.950 54.840 0.288 0.000 0.752 231 L CB -0.694 41.567 42.059 0.336 0.000 0.896 231 L HN 0.694 nan 8.230 nan 0.000 0.433 232 H N -0.278 118.861 119.070 0.116 0.000 2.326 232 H HA -0.147 4.408 4.556 -0.002 0.000 0.301 232 H C 1.923 177.183 175.328 -0.114 0.000 1.081 232 H CA 1.680 57.751 56.048 0.039 0.000 1.334 232 H CB -0.179 29.461 29.762 -0.203 0.000 1.385 232 H HN 0.191 nan 8.280 nan 0.000 0.504 233 F N -0.322 119.553 119.950 -0.126 0.000 2.661 233 F HA 0.086 4.611 4.527 -0.003 0.000 0.298 233 F C 2.613 178.296 175.800 -0.196 0.000 1.137 233 F CA 0.669 58.563 58.000 -0.177 0.000 1.454 233 F CB 0.122 39.088 39.000 -0.058 0.000 1.103 233 F HN 0.126 nan 8.300 nan 0.000 0.577 234 R N -1.415 119.007 120.500 -0.131 0.000 2.265 234 R HA 0.015 4.354 4.340 -0.003 0.000 0.194 234 R C 0.435 176.257 176.300 -0.798 0.000 0.931 234 R CA 0.956 56.784 56.100 -0.452 0.000 1.032 234 R CB 0.169 30.110 30.300 -0.599 0.000 0.980 234 R HN 0.317 nan 8.270 nan 0.000 0.497 235 Y N -2.923 117.153 120.300 -0.374 0.000 2.515 235 Y HA 0.269 4.818 4.550 -0.003 0.000 0.267 235 Y C 0.202 175.623 175.900 -0.797 0.000 1.058 235 Y CA -0.499 57.197 58.100 -0.674 0.000 1.231 235 Y CB 0.920 38.734 38.460 -1.076 0.000 1.350 235 Y HN -0.083 nan 8.280 nan 0.000 0.554 236 F N -1.586 118.320 119.950 -0.074 0.000 2.825 236 F HA 0.232 4.758 4.527 -0.003 0.000 0.322 236 F C 0.701 176.357 175.800 -0.240 0.000 1.127 236 F CA -0.434 57.502 58.000 -0.107 0.000 1.164 236 F CB 0.343 39.358 39.000 0.025 0.000 1.101 236 F HN 0.013 nan 8.300 nan 0.000 0.529 237 H N 0.197 119.026 119.070 -0.403 0.000 2.551 237 H HA 0.117 4.671 4.556 -0.002 0.000 0.358 237 H C 1.056 176.370 175.328 -0.022 0.000 1.151 237 H CA 0.192 56.068 56.048 -0.287 0.000 1.374 237 H CB 1.639 31.205 29.762 -0.327 0.000 1.473 237 H HN 0.069 nan 8.280 nan 0.000 0.574 238 S N 2.042 117.454 115.700 -0.480 0.000 2.392 238 S HA -0.238 4.230 4.470 -0.003 0.000 0.232 238 S C 0.659 175.137 174.600 -0.203 0.000 1.041 238 S CA 1.572 59.580 58.200 -0.320 0.000 1.026 238 S CB -0.164 62.804 63.200 -0.387 0.000 0.845 238 S HN 0.708 nan 8.310 nan 0.000 0.465 239 Q N -0.110 119.558 119.800 -0.219 0.000 2.615 239 Q HA 0.531 4.870 4.340 -0.003 0.000 0.298 239 Q C -1.208 174.866 176.000 0.124 0.000 1.023 239 Q CA -1.185 54.609 55.803 -0.014 0.000 0.768 239 Q CB 1.399 30.139 28.738 0.004 0.000 1.500 239 Q HN 0.029 nan 8.270 nan 0.000 0.441 240 K N 1.195 121.654 120.400 0.098 0.000 2.276 240 K HA 0.428 4.747 4.320 -0.003 0.000 0.283 240 K C -1.059 175.620 176.600 0.131 0.000 1.044 240 K CA -0.286 56.065 56.287 0.106 0.000 0.944 240 K CB 0.468 32.995 32.500 0.045 0.000 1.012 240 K HN 0.641 nan 8.250 nan 0.000 0.472 241 I N 5.237 125.896 120.570 0.148 0.000 2.714 241 I HA 0.136 4.305 4.170 -0.003 0.000 0.276 241 I C 0.829 176.948 176.117 0.003 0.000 1.196 241 I CA -0.513 60.832 61.300 0.076 0.000 1.068 241 I CB 1.374 39.414 38.000 0.068 0.000 1.291 241 I HN 0.811 nan 8.210 nan 0.000 0.530 242 A N 3.063 125.883 122.820 0.001 0.000 1.927 242 A HA -0.258 4.060 4.320 -0.003 0.000 0.220 242 A C 2.440 180.001 177.584 -0.039 0.000 1.185 242 A CA 2.713 54.741 52.037 -0.015 0.000 0.639 242 A CB -0.476 18.517 19.000 -0.011 0.000 0.820 242 A HN 0.719 nan 8.150 nan 0.000 0.451 243 S N -0.224 115.442 115.700 -0.057 0.000 2.423 243 S HA 0.114 4.582 4.470 -0.003 0.000 0.231 243 S C 2.014 176.532 174.600 -0.136 0.000 1.014 243 S CA 1.292 59.444 58.200 -0.081 0.000 0.965 243 S CB -0.573 62.582 63.200 -0.076 0.000 0.785 243 S HN 0.955 nan 8.310 nan 0.000 0.495 244 A N 1.540 124.233 122.820 -0.211 0.000 1.898 244 A HA 0.135 4.454 4.320 -0.003 0.000 0.216 244 A C 2.398 179.924 177.584 -0.097 0.000 1.181 244 A CA 1.442 53.256 52.037 -0.371 0.000 0.620 244 A CB -1.055 17.302 19.000 -1.071 0.000 0.819 244 A HN 0.443 nan 8.150 nan 0.000 0.442 245 V N 0.100 120.005 119.914 -0.015 0.000 2.295 245 V HA -0.279 3.839 4.120 -0.003 0.000 0.246 245 V C 2.518 178.657 176.094 0.076 0.000 1.049 245 V CA 2.313 64.674 62.300 0.101 0.000 1.024 245 V CB -0.758 31.092 31.823 0.045 0.000 0.648 245 V HN 0.743 nan 8.190 nan 0.000 0.447 246 E N 0.216 120.420 120.200 0.007 0.000 2.118 246 E HA -0.286 4.063 4.350 -0.003 0.000 0.195 246 E C 2.439 179.015 176.600 -0.040 0.000 0.992 246 E CA 1.431 57.829 56.400 -0.003 0.000 0.804 246 E CB -0.101 29.586 29.700 -0.022 0.000 0.741 246 E HN 0.495 nan 8.360 nan 0.000 0.458 247 R N -0.504 119.922 120.500 -0.123 0.000 2.097 247 R HA -0.215 4.124 4.340 -0.003 0.000 0.236 247 R C 2.025 178.109 176.300 -0.361 0.000 1.135 247 R CA 2.108 58.030 56.100 -0.296 0.000 0.934 247 R CB -0.403 29.603 30.300 -0.490 0.000 0.846 247 R HN 0.267 nan 8.270 nan 0.000 0.431 248 Y N 0.014 120.320 120.300 0.010 0.000 2.286 248 Y HA -0.025 4.523 4.550 -0.003 0.000 0.293 248 Y C 2.658 178.599 175.900 0.068 0.000 1.124 248 Y CA 1.415 59.542 58.100 0.045 0.000 1.178 248 Y CB -0.432 38.074 38.460 0.077 0.000 1.010 248 Y HN 0.098 nan 8.280 nan 0.000 0.536 249 T N -0.036 114.634 114.554 0.192 0.000 2.737 249 T HA -0.195 4.154 4.350 -0.003 0.000 0.269 249 T C 1.268 176.059 174.700 0.152 0.000 1.040 249 T CA 1.861 64.063 62.100 0.170 0.000 1.142 249 T CB -0.360 68.588 68.868 0.133 0.000 0.861 249 T HN 0.314 nan 8.240 nan 0.000 0.456 250 D N 0.341 120.797 120.400 0.094 0.000 2.123 250 D HA -0.051 4.587 4.640 -0.003 0.000 0.200 250 D C 2.250 178.607 176.300 0.094 0.000 0.976 250 D CA 0.894 54.946 54.000 0.086 0.000 0.831 250 D CB -0.300 40.519 40.800 0.031 0.000 0.974 250 D HN 0.335 nan 8.370 nan 0.000 0.469 251 E N 0.634 120.868 120.200 0.057 0.000 2.110 251 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 251 E C 1.995 178.658 176.600 0.105 0.000 0.988 251 E CA 0.547 56.985 56.400 0.063 0.000 0.804 251 E CB -0.205 29.509 29.700 0.025 0.000 0.745 251 E HN 0.014 nan 8.360 nan 0.000 0.458 252 V N 0.798 120.794 119.914 0.136 0.000 2.343 252 V HA -0.211 3.907 4.120 -0.003 0.000 0.247 252 V C 2.429 178.658 176.094 0.225 0.000 1.051 252 V CA 2.122 64.512 62.300 0.151 0.000 1.036 252 V CB -0.447 31.499 31.823 0.205 0.000 0.654 252 V HN 0.257 nan 8.190 nan 0.000 0.451 253 R N -0.757 119.914 120.500 0.285 0.000 2.148 253 R HA -0.076 4.263 4.340 -0.003 0.000 0.227 253 R C 2.524 178.987 176.300 0.273 0.000 1.103 253 R CA 0.694 57.022 56.100 0.379 0.000 0.983 253 R CB -0.261 30.274 30.300 0.392 0.000 0.874 253 R HN 0.375 nan 8.270 nan 0.000 0.451 254 R N 0.675 121.289 120.500 0.191 0.000 2.061 254 R HA -0.094 4.245 4.340 -0.003 0.000 0.230 254 R C 2.182 178.573 176.300 0.153 0.000 1.140 254 R CA 1.391 57.587 56.100 0.160 0.000 0.940 254 R CB -0.578 29.796 30.300 0.124 0.000 0.839 254 R HN 0.041 nan 8.270 nan 0.000 0.429 255 V N 0.478 120.470 119.914 0.130 0.000 2.250 255 V HA -0.314 3.805 4.120 -0.003 0.000 0.250 255 V C 2.138 178.257 176.094 0.041 0.000 1.060 255 V CA 2.026 64.408 62.300 0.136 0.000 1.030 255 V CB -0.792 31.000 31.823 -0.050 0.000 0.643 255 V HN 0.392 nan 8.190 nan 0.000 0.445 256 Y N 0.942 121.201 120.300 -0.070 0.000 2.365 256 Y HA -0.199 4.350 4.550 -0.002 0.000 0.287 256 Y C 2.436 178.083 175.900 -0.422 0.000 1.162 256 Y CA 1.044 58.894 58.100 -0.416 0.000 1.260 256 Y CB -0.603 37.212 38.460 -1.074 0.000 0.976 256 Y HN 0.346 nan 8.280 nan 0.000 0.548 257 G N -0.831 107.967 108.800 -0.003 0.000 2.402 257 G HA2 -0.202 3.757 3.960 -0.003 0.000 0.216 257 G HA3 -0.202 3.757 3.960 -0.003 0.000 0.216 257 G C 1.716 176.699 174.900 0.139 0.000 1.162 257 G CA 1.077 46.270 45.100 0.155 0.000 0.777 257 G HN 0.254 nan 8.290 nan 0.000 0.539 258 V N 1.299 121.311 119.914 0.165 0.000 2.255 258 V HA -0.223 3.895 4.120 -0.003 0.000 0.247 258 V C 3.218 179.450 176.094 0.231 0.000 1.051 258 V CA 2.009 64.430 62.300 0.201 0.000 1.018 258 V CB -0.681 31.307 31.823 0.275 0.000 0.641 258 V HN 0.403 nan 8.190 nan 0.000 0.445 259 V N -0.388 119.650 119.914 0.206 0.000 2.295 259 V HA -0.256 3.863 4.120 -0.003 0.000 0.246 259 V C 2.416 178.408 176.094 -0.171 0.000 1.049 259 V CA 2.475 64.739 62.300 -0.059 0.000 1.024 259 V CB -1.014 30.628 31.823 -0.301 0.000 0.648 259 V HN 0.579 nan 8.190 nan 0.000 0.447 260 E N 0.779 120.948 120.200 -0.052 0.000 2.114 260 E HA -0.322 4.026 4.350 -0.003 0.000 0.199 260 E C 2.181 178.782 176.600 0.002 0.000 1.008 260 E CA 2.723 59.132 56.400 0.014 0.000 0.810 260 E CB -0.584 29.250 29.700 0.224 0.000 0.739 260 E HN 0.713 nan 8.360 nan 0.000 0.456 261 M N -0.693 118.933 119.600 0.043 0.000 2.200 261 M HA -0.013 4.466 4.480 -0.003 0.000 0.265 261 M C 2.079 178.379 176.300 0.001 0.000 1.066 261 M CA 1.639 56.962 55.300 0.039 0.000 1.127 261 M CB -0.056 32.585 32.600 0.069 0.000 1.379 261 M HN 0.247 nan 8.290 nan 0.000 0.420 262 A N 0.540 123.358 122.820 -0.003 0.000 1.969 262 A HA -0.088 4.231 4.320 -0.003 0.000 0.218 262 A C 1.931 179.407 177.584 -0.180 0.000 1.169 262 A CA 1.263 53.286 52.037 -0.023 0.000 0.635 262 A CB -0.806 18.231 19.000 0.062 0.000 0.810 262 A HN 0.594 nan 8.150 nan 0.000 0.445 263 L N -1.172 119.884 121.223 -0.279 0.000 2.179 263 L HA -0.038 4.301 4.340 -0.003 0.000 0.208 263 L C 3.009 179.761 176.870 -0.197 0.000 1.096 263 L CA 0.650 55.288 54.840 -0.338 0.000 0.779 263 L CB -0.522 41.258 42.059 -0.466 0.000 0.922 263 L HN 0.404 nan 8.230 nan 0.000 0.443 264 A N 0.524 123.274 122.820 -0.116 0.000 1.883 264 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 264 A C 2.166 179.718 177.584 -0.053 0.000 1.186 264 A CA 1.843 53.843 52.037 -0.061 0.000 0.624 264 A CB -0.472 18.524 19.000 -0.008 0.000 0.822 264 A HN 0.424 nan 8.150 nan 0.000 0.444 265 E N -0.661 119.513 120.200 -0.045 0.000 2.038 265 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 265 E C 2.355 178.926 176.600 -0.047 0.000 1.000 265 E CA 1.265 57.648 56.400 -0.028 0.000 0.803 265 E CB -0.193 29.499 29.700 -0.013 0.000 0.750 265 E HN 0.379 nan 8.360 nan 0.000 0.448 266 R N 0.655 121.104 120.500 -0.085 0.000 2.091 266 R HA -0.159 4.180 4.340 -0.003 0.000 0.238 266 R C 2.299 178.539 176.300 -0.099 0.000 1.136 266 R CA 1.303 57.344 56.100 -0.097 0.000 0.959 266 R CB -0.782 29.427 30.300 -0.152 0.000 0.856 266 R HN 0.083 nan 8.270 nan 0.000 0.437 267 R N 1.415 121.841 120.500 -0.123 0.000 2.113 267 R HA -0.183 4.155 4.340 -0.003 0.000 0.244 267 R C 2.112 178.381 176.300 -0.051 0.000 1.142 267 R CA 2.174 58.197 56.100 -0.129 0.000 0.953 267 R CB -0.361 29.841 30.300 -0.164 0.000 0.860 267 R HN 0.461 nan 8.270 nan 0.000 0.438 268 E N -0.914 119.275 120.200 -0.019 0.000 2.107 268 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 268 E C 1.788 178.397 176.600 0.015 0.000 0.982 268 E CA 0.877 57.286 56.400 0.015 0.000 0.809 268 E CB -0.150 29.564 29.700 0.024 0.000 0.756 268 E HN 0.453 nan 8.360 nan 0.000 0.459 269 A N 1.419 124.235 122.820 -0.007 0.000 1.859 269 A HA -0.228 4.091 4.320 -0.003 0.000 0.217 269 A C 2.153 179.726 177.584 -0.018 0.000 1.198 269 A CA 1.611 53.643 52.037 -0.009 0.000 0.629 269 A CB -0.965 18.022 19.000 -0.021 0.000 0.830 269 A HN 0.379 nan 8.150 nan 0.000 0.446 270 L N -0.147 121.051 121.223 -0.042 0.000 1.944 270 L HA -0.192 4.147 4.340 -0.003 0.000 0.218 270 L C 2.490 179.324 176.870 -0.059 0.000 1.075 270 L CA 2.429 57.226 54.840 -0.073 0.000 0.767 270 L CB -0.662 41.345 42.059 -0.086 0.000 0.890 270 L HN 0.218 nan 8.230 nan 0.000 0.434 271 V N -0.631 119.288 119.914 0.008 0.000 2.231 271 V HA -0.439 3.680 4.120 -0.003 0.000 0.250 271 V C 2.568 178.759 176.094 0.161 0.000 1.058 271 V CA 2.515 64.880 62.300 0.109 0.000 1.022 271 V CB -0.701 31.183 31.823 0.102 0.000 0.640 271 V HN 0.576 nan 8.190 nan 0.000 0.445 272 M N -0.447 119.241 119.600 0.146 0.000 2.144 272 M HA -0.158 4.321 4.480 -0.003 0.000 0.260 272 M C 1.624 177.969 176.300 0.076 0.000 1.067 272 M CA 1.710 57.103 55.300 0.156 0.000 1.095 272 M CB -0.556 32.108 32.600 0.106 0.000 1.365 272 M HN 0.548 nan 8.290 nan 0.000 0.406 273 E N -0.659 119.551 120.200 0.018 0.000 3.381 273 E HA -0.065 4.284 4.350 -0.003 0.000 0.509 273 E C 1.589 178.153 176.600 -0.060 0.000 0.319 273 E CA 0.495 56.879 56.400 -0.027 0.000 3.013 273 E CB -0.302 29.365 29.700 -0.055 0.000 2.197 273 E HN 0.307 nan 8.360 nan 0.000 0.410 274 L N 0.579 121.700 121.223 -0.170 0.000 2.411 274 L HA -0.325 4.013 4.340 -0.003 0.000 0.234 274 L C 1.397 178.196 176.870 -0.118 0.000 1.140 274 L CA 1.768 56.411 54.840 -0.328 0.000 0.850 274 L CB -0.962 40.576 42.059 -0.869 0.000 0.970 274 L HN 0.566 nan 8.230 nan 0.000 0.441 275 D N 1.049 121.485 120.400 0.060 0.000 2.482 275 D HA 0.013 4.652 4.640 -0.003 0.000 0.244 275 D C -0.127 176.249 176.300 0.126 0.000 1.242 275 D CA 0.330 54.507 54.000 0.295 0.000 1.097 275 D CB 0.052 41.124 40.800 0.454 0.000 1.109 275 D HN 0.102 nan 8.370 nan 0.000 0.510 276 T N 2.552 117.157 114.554 0.084 0.000 2.907 276 T HA 0.030 4.379 4.350 -0.003 0.000 0.298 276 T C 0.221 174.919 174.700 -0.003 0.000 1.017 276 T CA -0.211 61.904 62.100 0.025 0.000 1.118 276 T CB 0.627 69.508 68.868 0.022 0.000 0.948 276 T HN 0.450 nan 8.240 nan 0.000 0.531 277 E N 2.440 122.615 120.200 -0.042 0.000 2.811 277 E HA -0.251 4.097 4.350 -0.003 0.000 0.150 277 E C 0.210 176.739 176.600 -0.118 0.000 1.823 277 E CA 0.222 56.580 56.400 -0.069 0.000 0.661 277 E CB -0.730 28.947 29.700 -0.039 0.000 1.086 277 E HN 0.719 nan 8.360 nan 0.000 0.354 278 N N -0.535 118.024 118.700 -0.235 0.000 2.458 278 N HA -0.061 4.677 4.740 -0.003 0.000 0.335 278 N C 0.640 175.582 175.510 -0.947 0.000 1.583 278 N CA 0.694 53.464 53.050 -0.467 0.000 3.106 278 N CB -0.942 37.357 38.487 -0.313 0.000 1.647 278 N HN 0.295 nan 8.380 nan 0.000 1.132 279 A N 0.706 123.237 122.820 -0.481 0.000 2.066 279 A HA 0.424 4.742 4.320 -0.003 0.000 0.218 279 A C 2.173 179.638 177.584 -0.197 0.000 1.157 279 A CA 1.829 53.700 52.037 -0.277 0.000 0.670 279 A CB -0.275 18.709 19.000 -0.028 0.000 0.804 279 A HN 0.349 nan 8.150 nan 0.000 0.453 280 A N -0.070 122.625 122.820 -0.208 0.000 1.898 280 A HA 0.300 4.619 4.320 -0.003 0.000 0.214 280 A C 2.435 179.952 177.584 -0.113 0.000 1.183 280 A CA 1.534 53.503 52.037 -0.114 0.000 0.622 280 A CB -0.850 18.094 19.000 -0.093 0.000 0.824 280 A HN 0.910 nan 8.150 nan 0.000 0.444 281 A N -0.990 121.703 122.820 -0.211 0.000 1.933 281 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 281 A C 2.075 179.667 177.584 0.013 0.000 1.175 281 A CA 1.357 53.317 52.037 -0.128 0.000 0.628 281 A CB -0.855 18.038 19.000 -0.178 0.000 0.814 281 A HN 0.676 nan 8.150 nan 0.000 0.444 282 Y N 0.445 120.747 120.300 0.003 0.000 2.114 282 Y HA -0.226 4.322 4.550 -0.003 0.000 0.284 282 Y C 3.121 179.025 175.900 0.007 0.000 1.143 282 Y CA 0.875 58.978 58.100 0.005 0.000 1.135 282 Y CB -0.369 38.101 38.460 0.018 0.000 0.980 282 Y HN 0.301 nan 8.280 nan 0.000 0.499 283 S N 0.386 116.181 115.700 0.158 0.000 2.359 283 S HA -0.278 4.191 4.470 -0.003 0.000 0.224 283 S C 2.230 176.866 174.600 0.060 0.000 1.035 283 S CA 1.053 59.306 58.200 0.088 0.000 1.018 283 S CB -0.720 62.512 63.200 0.053 0.000 0.876 283 S HN 0.519 nan 8.310 nan 0.000 0.448 284 A N 0.753 123.599 122.820 0.044 0.000 1.824 284 A HA 0.320 4.638 4.320 -0.003 0.000 0.215 284 A C 2.005 179.612 177.584 0.039 0.000 1.209 284 A CA 1.872 53.926 52.037 0.029 0.000 0.614 284 A CB -1.094 17.913 19.000 0.011 0.000 0.852 284 A HN 1.141 nan 8.150 nan 0.000 0.447 285 G N -3.431 105.401 108.800 0.053 0.000 2.370 285 G HA2 -0.124 3.835 3.960 -0.003 0.000 0.174 285 G HA3 -0.124 3.835 3.960 -0.003 0.000 0.174 285 G C 0.980 175.906 174.900 0.044 0.000 1.002 285 G CA 0.939 46.071 45.100 0.052 0.000 0.730 285 G HN 1.257 nan 8.290 nan 0.000 0.497 286 T N -1.517 113.059 114.554 0.038 0.000 2.867 286 T HA 0.199 4.547 4.350 -0.003 0.000 0.268 286 T C 0.996 175.719 174.700 0.038 0.000 1.057 286 T CA 1.968 64.082 62.100 0.024 0.000 1.136 286 T CB 0.074 68.945 68.868 0.005 0.000 0.874 286 T HN 0.410 nan 8.240 nan 0.000 0.466 287 T N 3.985 118.588 114.554 0.082 0.000 2.848 287 T HA 0.519 4.867 4.350 -0.003 0.000 0.285 287 T C -2.983 171.825 174.700 0.180 0.000 0.995 287 T CA -1.416 60.760 62.100 0.126 0.000 0.970 287 T CB 2.164 71.124 68.868 0.154 0.000 0.976 287 T HN 0.119 nan 8.240 nan 0.000 0.441 288 P HA 0.116 nan 4.420 nan 0.000 0.271 288 P C 0.807 177.980 177.300 -0.211 0.000 1.226 288 P CA -0.298 62.767 63.100 -0.059 0.000 0.765 288 P CB 0.785 32.425 31.700 -0.102 0.000 0.835 289 M N 3.992 123.361 119.600 -0.385 0.000 2.202 289 M HA -0.187 4.291 4.480 -0.003 0.000 0.262 289 M C 1.622 177.502 176.300 -0.700 0.000 1.063 289 M CA 2.252 57.048 55.300 -0.840 0.000 1.097 289 M CB -0.356 31.918 32.600 -0.543 0.000 1.382 289 M HN 0.376 nan 8.290 nan 0.000 0.413 290 S N -0.551 114.677 115.700 -0.788 0.000 2.584 290 S HA -0.133 4.336 4.470 -0.003 0.000 0.240 290 S C 1.237 175.282 174.600 -0.926 0.000 0.975 290 S CA 0.729 57.975 58.200 -1.591 0.000 0.949 290 S CB -0.499 62.016 63.200 -1.143 0.000 0.761 290 S HN 0.708 nan 8.310 nan 0.000 0.536 291 Q N 1.032 120.550 119.800 -0.471 0.000 2.188 291 Q HA 0.306 4.645 4.340 -0.003 0.000 0.212 291 Q C -0.469 175.486 176.000 -0.075 0.000 0.846 291 Q CA -0.259 55.420 55.803 -0.207 0.000 0.989 291 Q CB 0.723 29.398 28.738 -0.104 0.000 1.114 291 Q HN 0.448 nan 8.270 nan 0.000 0.488 292 S N 0.367 116.027 115.700 -0.066 0.000 2.601 292 S HA 0.246 4.715 4.470 -0.003 0.000 0.271 292 S C 0.923 175.509 174.600 -0.023 0.000 1.305 292 S CA -0.521 57.716 58.200 0.060 0.000 1.022 292 S CB 1.017 64.311 63.200 0.156 0.000 0.940 292 S HN 0.281 nan 8.310 nan 0.000 0.525 293 R N 0.523 120.885 120.500 -0.231 0.000 2.343 293 R HA 0.079 4.418 4.340 -0.003 0.000 0.202 293 R C -0.310 175.602 176.300 -0.648 0.000 1.023 293 R CA 0.655 56.500 56.100 -0.425 0.000 1.084 293 R CB -0.336 29.601 30.300 -0.605 0.000 0.956 293 R HN 0.614 nan 8.270 nan 0.000 0.478 294 F N -2.402 117.495 119.950 -0.087 0.000 2.781 294 F HA 0.137 4.664 4.527 -0.000 0.000 0.322 294 F C 1.227 177.044 175.800 0.029 0.000 1.108 294 F CA -0.620 57.208 58.000 -0.286 0.000 1.179 294 F CB 0.135 38.880 39.000 -0.425 0.000 1.072 294 F HN -0.071 nan 8.300 nan 0.000 0.545 295 F N 1.285 121.292 119.950 0.095 0.000 2.408 295 F HA -0.164 4.362 4.527 -0.002 0.000 0.300 295 F C 1.074 176.947 175.800 0.121 0.000 1.090 295 F CA 1.403 59.444 58.000 0.067 0.000 1.427 295 F CB 0.207 39.212 39.000 0.007 0.000 1.070 295 F HN -0.077 nan 8.300 nan 0.000 0.549 296 D N -1.790 118.731 120.400 0.202 0.000 2.479 296 D HA 0.036 4.674 4.640 -0.003 0.000 0.218 296 D C -0.372 176.114 176.300 0.310 0.000 1.177 296 D CA -0.044 54.048 54.000 0.154 0.000 0.830 296 D CB -0.171 40.730 40.800 0.169 0.000 1.014 296 D HN 0.067 nan 8.370 nan 0.000 0.503 297 Y N 1.365 121.703 120.300 0.065 0.000 2.457 297 Y HA 0.194 4.742 4.550 -0.004 0.000 0.341 297 Y C -1.697 174.038 175.900 -0.275 0.000 1.240 297 Y CA -2.075 56.020 58.100 -0.009 0.000 1.437 297 Y CB -0.223 38.271 38.460 0.055 0.000 1.328 297 Y HN -0.176 nan 8.280 nan 0.000 0.588 298 P HA 0.014 nan 4.420 nan 0.000 0.262 298 P C -1.022 175.814 177.300 -0.773 0.000 1.182 298 P CA 0.350 62.870 63.100 -0.966 0.000 0.761 298 P CB 0.416 31.638 31.700 -0.796 0.000 0.795 299 V N 4.870 124.230 119.914 -0.924 0.000 2.604 299 V HA 0.495 4.614 4.120 -0.003 0.000 0.305 299 V C -0.690 174.894 176.094 -0.851 0.000 1.043 299 V CA -0.333 61.570 62.300 -0.662 0.000 0.888 299 V CB 1.381 32.974 31.823 -0.383 0.000 0.995 299 V HN 0.593 nan 8.190 nan 0.000 0.429 300 W N 3.477 124.747 121.300 -0.050 0.000 2.820 300 W HA 0.583 5.242 4.660 -0.002 0.000 0.350 300 W C 0.894 177.305 176.519 -0.179 0.000 1.116 300 W CA -0.745 56.580 57.345 -0.032 0.000 1.146 300 W CB 1.420 30.883 29.460 0.005 0.000 1.433 300 W HN 0.367 nan 8.180 nan 0.000 0.561 301 L N 1.028 122.266 121.223 0.024 0.000 1.994 301 L HA -0.065 4.274 4.340 -0.003 0.000 0.208 301 L C 0.462 177.258 176.870 -0.123 0.000 1.071 301 L CA 1.030 55.669 54.840 -0.335 0.000 0.745 301 L CB -0.750 40.893 42.059 -0.694 0.000 0.892 301 L HN 0.147 nan 8.230 nan 0.000 0.431 302 V N -0.964 118.960 119.914 0.016 0.000 2.715 302 V HA 0.482 4.600 4.120 -0.003 0.000 0.310 302 V C 0.802 176.932 176.094 0.060 0.000 1.054 302 V CA -0.573 61.764 62.300 0.063 0.000 0.928 302 V CB 1.206 33.090 31.823 0.101 0.000 1.007 302 V HN 0.416 nan 8.190 nan 0.000 0.437 303 G N 2.661 111.485 108.800 0.040 0.000 2.450 303 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.302 303 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.302 303 G C 0.191 175.116 174.900 0.042 0.000 0.957 303 G CA 0.921 46.034 45.100 0.021 0.000 1.005 303 G HN 1.165 nan 8.290 nan 0.000 0.514 304 D N -1.783 118.668 120.400 0.086 0.000 2.733 304 D HA -0.199 4.439 4.640 -0.003 0.000 0.232 304 D C 0.765 177.181 176.300 0.193 0.000 1.161 304 D CA 1.994 56.083 54.000 0.148 0.000 0.653 304 D CB -0.613 40.235 40.800 0.079 0.000 1.052 304 D HN 1.208 nan 8.370 nan 0.000 0.424 305 K N -1.158 119.309 120.400 0.112 0.000 2.527 305 K HA 0.557 4.875 4.320 -0.003 0.000 0.260 305 K C -0.872 175.457 176.600 -0.452 0.000 0.937 305 K CA -1.300 54.922 56.287 -0.110 0.000 0.826 305 K CB 1.564 34.009 32.500 -0.092 0.000 1.359 305 K HN -0.013 nan 8.250 nan 0.000 0.434 306 L N 2.859 123.519 121.223 -0.938 0.000 2.562 306 L HA 0.157 4.495 4.340 -0.003 0.000 0.271 306 L C -0.364 176.222 176.870 -0.472 0.000 1.167 306 L CA 1.262 55.417 54.840 -1.143 0.000 0.917 306 L CB 0.239 41.600 42.059 -1.163 0.000 1.187 306 L HN 0.915 nan 8.230 nan 0.000 0.482 307 T N 1.768 116.159 114.554 -0.272 0.000 2.910 307 T HA 0.406 4.754 4.350 -0.003 0.000 0.287 307 T C 1.355 176.049 174.700 -0.010 0.000 1.050 307 T CA -0.218 61.844 62.100 -0.062 0.000 1.011 307 T CB 0.830 69.737 68.868 0.066 0.000 1.195 307 T HN 0.607 nan 8.240 nan 0.000 0.540 308 I N -0.812 119.795 120.570 0.062 0.000 2.916 308 I HA 0.181 4.350 4.170 -0.003 0.000 0.267 308 I C 2.266 178.483 176.117 0.166 0.000 1.263 308 I CA 0.850 62.188 61.300 0.064 0.000 1.471 308 I CB -0.838 37.180 38.000 0.029 0.000 1.089 308 I HN 0.658 nan 8.210 nan 0.000 0.468 309 A N 2.140 125.100 122.820 0.232 0.000 1.855 309 A HA -0.182 4.137 4.320 -0.003 0.000 0.215 309 A C 2.039 179.892 177.584 0.448 0.000 1.191 309 A CA 1.978 54.235 52.037 0.366 0.000 0.613 309 A CB -0.712 18.489 19.000 0.336 0.000 0.829 309 A HN 0.496 nan 8.150 nan 0.000 0.442 310 D N 0.269 120.870 120.400 0.335 0.000 2.087 310 D HA -0.163 4.475 4.640 -0.003 0.000 0.192 310 D C 2.008 178.441 176.300 0.221 0.000 0.993 310 D CA 1.521 55.773 54.000 0.419 0.000 0.828 310 D CB -0.454 40.581 40.800 0.391 0.000 0.968 310 D HN 0.410 nan 8.370 nan 0.000 0.448 311 L N 1.033 122.318 121.223 0.103 0.000 2.129 311 L HA -0.195 4.143 4.340 -0.003 0.000 0.212 311 L C 2.673 179.640 176.870 0.162 0.000 1.087 311 L CA 0.868 55.738 54.840 0.051 0.000 0.757 311 L CB -0.509 41.541 42.059 -0.016 0.000 0.896 311 L HN -0.013 nan 8.230 nan 0.000 0.434 312 A N -0.028 122.949 122.820 0.262 0.000 1.978 312 A HA -0.216 4.103 4.320 -0.003 0.000 0.220 312 A C 1.900 179.643 177.584 0.265 0.000 1.170 312 A CA 1.656 53.831 52.037 0.230 0.000 0.636 312 A CB -0.667 18.441 19.000 0.180 0.000 0.810 312 A HN 0.360 nan 8.150 nan 0.000 0.448 313 F N -0.603 119.462 119.950 0.191 0.000 2.512 313 F HA -0.005 4.518 4.527 -0.005 0.000 0.296 313 F C 2.224 178.152 175.800 0.213 0.000 1.110 313 F CA 0.552 58.697 58.000 0.241 0.000 1.446 313 F CB -0.652 38.484 39.000 0.227 0.000 1.092 313 F HN -0.002 nan 8.300 nan 0.000 0.554 314 V N 1.346 121.390 119.914 0.217 0.000 2.214 314 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 314 V C -0.031 176.141 176.094 0.130 0.000 1.051 314 V CA 2.186 64.537 62.300 0.085 0.000 1.003 314 V CB -2.103 29.707 31.823 -0.021 0.000 0.635 314 V HN 0.152 nan 8.190 nan 0.000 0.447 315 P HA -0.209 nan 4.420 nan 0.000 0.217 315 P C 1.342 178.577 177.300 -0.107 0.000 1.158 315 P CA 2.086 65.171 63.100 -0.025 0.000 0.887 315 P CB -0.186 31.469 31.700 -0.074 0.000 0.792 316 W N -0.388 121.028 121.300 0.194 0.000 2.388 316 W HA -0.041 4.617 4.660 -0.003 0.000 0.294 316 W C 2.265 178.962 176.519 0.296 0.000 1.212 316 W CA 1.013 58.484 57.345 0.209 0.000 1.271 316 W CB -1.476 28.096 29.460 0.187 0.000 1.126 316 W HN 0.005 nan 8.180 nan 0.000 0.535 317 N N 0.326 119.348 118.700 0.537 0.000 2.149 317 N HA -0.196 4.543 4.740 -0.003 0.000 0.188 317 N C 1.213 176.889 175.510 0.276 0.000 1.019 317 N CA 1.130 54.461 53.050 0.470 0.000 0.857 317 N CB -0.464 38.245 38.487 0.370 0.000 0.997 317 N HN 0.144 nan 8.380 nan 0.000 0.426 318 N N 0.822 119.627 118.700 0.175 0.000 2.609 318 N HA -0.075 4.664 4.740 -0.003 0.000 0.190 318 N C 1.377 176.948 175.510 0.102 0.000 1.157 318 N CA 0.626 53.739 53.050 0.104 0.000 0.918 318 N CB 0.376 38.888 38.487 0.041 0.000 0.978 318 N HN 0.307 nan 8.380 nan 0.000 0.448 319 V N -2.446 117.554 119.914 0.143 0.000 3.562 319 V HA 0.077 4.195 4.120 -0.003 0.000 0.270 319 V C 1.860 178.067 176.094 0.190 0.000 1.418 319 V CA 0.154 62.532 62.300 0.130 0.000 1.033 319 V CB -0.251 31.619 31.823 0.077 0.000 0.820 319 V HN -0.012 nan 8.190 nan 0.000 0.441 320 V N 0.990 121.059 119.914 0.258 0.000 3.099 320 V HA -0.234 3.884 4.120 -0.003 0.000 0.269 320 V C 1.980 178.202 176.094 0.213 0.000 1.150 320 V CA 2.396 64.864 62.300 0.280 0.000 1.165 320 V CB -1.943 30.105 31.823 0.374 0.000 0.756 320 V HN 0.811 nan 8.190 nan 0.000 0.527 321 D N 0.749 121.249 120.400 0.167 0.000 2.219 321 D HA -0.188 4.451 4.640 -0.003 0.000 0.205 321 D C 2.116 178.500 176.300 0.141 0.000 0.970 321 D CA 1.002 55.081 54.000 0.132 0.000 0.851 321 D CB -0.455 40.405 40.800 0.099 0.000 0.943 321 D HN 0.416 nan 8.370 nan 0.000 0.488 322 R N 0.378 120.970 120.500 0.153 0.000 2.241 322 R HA 0.047 4.385 4.340 -0.003 0.000 0.224 322 R C 1.531 178.001 176.300 0.282 0.000 1.101 322 R CA 1.085 57.292 56.100 0.178 0.000 0.995 322 R CB -0.450 29.922 30.300 0.120 0.000 0.870 322 R HN 0.523 nan 8.270 nan 0.000 0.463 323 I N -4.146 116.566 120.570 0.237 0.000 3.877 323 I HA 0.441 4.610 4.170 -0.003 0.000 0.332 323 I C 0.477 176.692 176.117 0.163 0.000 1.525 323 I CA -0.026 61.401 61.300 0.211 0.000 1.146 323 I CB 0.784 38.914 38.000 0.217 0.000 1.137 323 I HN 0.096 nan 8.210 nan 0.000 0.424 324 G N 2.345 111.235 108.800 0.151 0.000 2.147 324 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.244 324 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.244 324 G C -0.066 174.906 174.900 0.120 0.000 1.005 324 G CA 0.035 45.205 45.100 0.116 0.000 0.713 324 G HN 0.516 nan 8.290 nan 0.000 0.515 325 I N 0.966 121.626 120.570 0.151 0.000 2.307 325 I HA 0.190 4.359 4.170 -0.003 0.000 0.289 325 I C 0.470 176.655 176.117 0.114 0.000 1.021 325 I CA -0.437 60.962 61.300 0.164 0.000 1.224 325 I CB 1.298 39.449 38.000 0.251 0.000 1.376 325 I HN 0.236 nan 8.210 nan 0.000 0.470 326 N N 7.047 125.783 118.700 0.059 0.000 2.602 326 N HA 0.257 4.995 4.740 -0.003 0.000 0.238 326 N C 1.249 176.748 175.510 -0.017 0.000 1.084 326 N CA -0.330 52.725 53.050 0.009 0.000 0.952 326 N CB 0.686 39.154 38.487 -0.033 0.000 1.244 326 N HN 0.619 nan 8.380 nan 0.000 0.512 327 I N 2.523 123.117 120.570 0.039 0.000 2.113 327 I HA -0.372 3.796 4.170 -0.003 0.000 0.242 327 I C 2.496 178.594 176.117 -0.031 0.000 1.064 327 I CA 1.420 62.773 61.300 0.090 0.000 1.320 327 I CB -0.207 37.877 38.000 0.140 0.000 1.028 327 I HN 0.628 nan 8.210 nan 0.000 0.406 328 K N 1.281 121.534 120.400 -0.245 0.000 2.044 328 K HA -0.212 4.106 4.320 -0.003 0.000 0.210 328 K C 2.025 178.400 176.600 -0.375 0.000 1.049 328 K CA 1.755 57.631 56.287 -0.685 0.000 0.927 328 K CB -0.104 31.843 32.500 -0.921 0.000 0.713 328 K HN 0.291 nan 8.250 nan 0.000 0.443 329 I N 0.444 120.860 120.570 -0.256 0.000 2.333 329 I HA -0.189 3.980 4.170 -0.003 0.000 0.246 329 I C 2.080 178.049 176.117 -0.247 0.000 1.106 329 I CA 1.181 62.358 61.300 -0.205 0.000 1.411 329 I CB -0.171 37.736 38.000 -0.156 0.000 1.082 329 I HN 0.278 nan 8.210 nan 0.000 0.420 330 E N 0.425 120.421 120.200 -0.339 0.000 2.076 330 E HA -0.035 4.313 4.350 -0.003 0.000 0.190 330 E C -0.120 175.861 176.600 -1.032 0.000 0.979 330 E CA 0.963 56.927 56.400 -0.727 0.000 0.807 330 E CB 0.163 29.325 29.700 -0.897 0.000 0.761 330 E HN 0.319 nan 8.360 nan 0.000 0.454 331 F N 0.135 120.079 119.950 -0.011 0.000 2.691 331 F HA 0.289 4.815 4.527 -0.001 0.000 0.371 331 F C -2.116 173.721 175.800 0.062 0.000 1.159 331 F CA -2.382 55.636 58.000 0.030 0.000 1.174 331 F CB 1.493 40.516 39.000 0.038 0.000 1.419 331 F HN -0.152 nan 8.300 nan 0.000 0.514 332 P HA -0.248 nan 4.420 nan 0.000 0.214 332 P C 1.599 179.012 177.300 0.187 0.000 1.172 332 P CA 1.824 65.009 63.100 0.142 0.000 0.925 332 P CB 0.386 32.142 31.700 0.094 0.000 0.793 333 E N -0.686 119.587 120.200 0.120 0.000 2.085 333 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 333 E C 2.156 178.826 176.600 0.116 0.000 0.994 333 E CA 0.954 57.381 56.400 0.045 0.000 0.801 333 E CB -1.194 28.482 29.700 -0.040 0.000 0.743 333 E HN 0.079 nan 8.360 nan 0.000 0.453 334 V N 1.087 121.118 119.914 0.196 0.000 2.332 334 V HA -0.279 3.840 4.120 -0.003 0.000 0.248 334 V C 2.233 178.573 176.094 0.409 0.000 1.055 334 V CA 1.895 64.399 62.300 0.340 0.000 1.038 334 V CB -0.700 31.327 31.823 0.340 0.000 0.651 334 V HN 0.225 nan 8.190 nan 0.000 0.450 335 Y N 1.659 122.070 120.300 0.183 0.000 2.114 335 Y HA -0.307 4.242 4.550 -0.002 0.000 0.282 335 Y C 2.443 178.390 175.900 0.078 0.000 1.165 335 Y CA 2.077 60.244 58.100 0.112 0.000 1.148 335 Y CB -0.354 38.147 38.460 0.068 0.000 0.972 335 Y HN 0.237 nan 8.280 nan 0.000 0.504 336 K N -1.524 118.874 120.400 -0.003 0.000 2.148 336 K HA -0.199 4.119 4.320 -0.003 0.000 0.204 336 K C 1.867 178.459 176.600 -0.014 0.000 1.050 336 K CA 1.411 57.617 56.287 -0.134 0.000 0.942 336 K CB -0.619 31.859 32.500 -0.037 0.000 0.724 336 K HN 0.476 nan 8.250 nan 0.000 0.446 337 W N 1.605 122.823 121.300 -0.138 0.000 2.380 337 W HA -0.154 4.503 4.660 -0.005 0.000 0.317 337 W C 2.371 178.857 176.519 -0.055 0.000 1.196 337 W CA 1.732 58.983 57.345 -0.156 0.000 1.307 337 W CB -0.863 28.504 29.460 -0.155 0.000 1.157 337 W HN -0.061 nan 8.180 nan 0.000 0.483 338 T N 0.444 114.951 114.554 -0.079 0.000 2.915 338 T HA -0.124 4.224 4.350 -0.003 0.000 0.269 338 T C 1.899 176.483 174.700 -0.193 0.000 1.071 338 T CA 1.483 63.437 62.100 -0.244 0.000 1.132 338 T CB -0.291 68.545 68.868 -0.053 0.000 0.878 338 T HN -0.134 nan 8.240 nan 0.000 0.479 339 K N 0.313 120.566 120.400 -0.246 0.000 2.116 339 K HA 0.027 4.345 4.320 -0.003 0.000 0.203 339 K C 2.148 178.616 176.600 -0.220 0.000 1.052 339 K CA 0.932 57.035 56.287 -0.307 0.000 0.952 339 K CB -0.623 31.543 32.500 -0.558 0.000 0.729 339 K HN 0.497 nan 8.250 nan 0.000 0.446 340 H N 0.482 119.448 119.070 -0.174 0.000 2.353 340 H HA 0.017 4.572 4.556 -0.001 0.000 0.300 340 H C 2.095 177.418 175.328 -0.009 0.000 1.090 340 H CA 1.410 57.401 56.048 -0.096 0.000 1.327 340 H CB 0.113 29.791 29.762 -0.138 0.000 1.383 340 H HN 0.144 nan 8.280 nan 0.000 0.508 341 M N -0.647 119.014 119.600 0.102 0.000 2.175 341 M HA -0.142 4.337 4.480 -0.003 0.000 0.264 341 M C 2.132 178.414 176.300 -0.031 0.000 1.063 341 M CA 1.021 56.351 55.300 0.051 0.000 1.119 341 M CB -0.030 32.529 32.600 -0.069 0.000 1.377 341 M HN 0.132 nan 8.290 nan 0.000 0.415 342 M N -0.473 119.084 119.600 -0.072 0.000 2.374 342 M HA -0.105 4.374 4.480 -0.003 0.000 0.264 342 M C 1.791 178.048 176.300 -0.070 0.000 1.067 342 M CA 1.474 56.724 55.300 -0.083 0.000 1.103 342 M CB -0.957 31.586 32.600 -0.095 0.000 1.402 342 M HN 0.255 nan 8.290 nan 0.000 0.444 343 R N -0.184 120.283 120.500 -0.054 0.000 2.200 343 R HA 0.086 4.424 4.340 -0.003 0.000 0.208 343 R C 0.442 176.727 176.300 -0.026 0.000 1.033 343 R CA 0.037 56.111 56.100 -0.044 0.000 1.000 343 R CB 0.073 30.347 30.300 -0.044 0.000 0.906 343 R HN 0.376 nan 8.270 nan 0.000 0.462 344 R N 1.514 122.005 120.500 -0.015 0.000 2.538 344 R HA -0.013 4.326 4.340 -0.003 0.000 0.282 344 R C -1.883 174.395 176.300 -0.036 0.000 1.009 344 R CA -1.152 54.937 56.100 -0.019 0.000 1.063 344 R CB 0.017 30.301 30.300 -0.027 0.000 0.945 344 R HN -0.049 nan 8.270 nan 0.000 0.414 345 P HA -0.281 nan 4.420 nan 0.000 0.215 345 P C 1.073 178.351 177.300 -0.036 0.000 1.163 345 P CA 1.859 64.941 63.100 -0.031 0.000 0.894 345 P CB 0.108 31.795 31.700 -0.023 0.000 0.791 346 A N -0.910 121.886 122.820 -0.041 0.000 1.986 346 A HA -0.191 4.128 4.320 -0.003 0.000 0.220 346 A C 2.325 179.880 177.584 -0.048 0.000 1.171 346 A CA 2.047 54.059 52.037 -0.041 0.000 0.640 346 A CB -1.735 17.227 19.000 -0.064 0.000 0.811 346 A HN 0.083 nan 8.150 nan 0.000 0.451 347 V N -0.015 119.859 119.914 -0.065 0.000 2.379 347 V HA -0.201 3.918 4.120 -0.003 0.000 0.245 347 V C 2.369 178.400 176.094 -0.106 0.000 1.044 347 V CA 1.739 63.987 62.300 -0.086 0.000 1.036 347 V CB -0.607 31.163 31.823 -0.089 0.000 0.664 347 V HN 0.579 nan 8.190 nan 0.000 0.453 348 I N 0.212 120.730 120.570 -0.087 0.000 2.226 348 I HA -0.261 3.908 4.170 -0.003 0.000 0.245 348 I C 2.560 178.626 176.117 -0.084 0.000 1.100 348 I CA 1.784 63.028 61.300 -0.094 0.000 1.374 348 I CB -0.477 37.482 38.000 -0.068 0.000 1.057 348 I HN 0.295 nan 8.210 nan 0.000 0.413 349 K N 1.737 122.107 120.400 -0.050 0.000 2.032 349 K HA -0.234 4.085 4.320 -0.003 0.000 0.209 349 K C 2.228 178.825 176.600 -0.005 0.000 1.048 349 K CA 1.814 58.089 56.287 -0.020 0.000 0.927 349 K CB -0.167 32.335 32.500 0.004 0.000 0.712 349 K HN 0.286 nan 8.250 nan 0.000 0.441 350 A N 0.911 123.725 122.820 -0.010 0.000 1.902 350 A HA -0.116 4.202 4.320 -0.003 0.000 0.217 350 A C 1.980 179.477 177.584 -0.145 0.000 1.181 350 A CA 1.195 53.243 52.037 0.018 0.000 0.623 350 A CB -0.446 18.555 19.000 0.001 0.000 0.818 350 A HN 0.301 nan 8.150 nan 0.000 0.443 351 L N -0.665 120.334 121.223 -0.372 0.000 2.217 351 L HA 0.038 4.376 4.340 -0.003 0.000 0.211 351 L C 2.443 179.065 176.870 -0.412 0.000 1.107 351 L CA 1.421 55.785 54.840 -0.794 0.000 0.783 351 L CB -0.906 40.789 42.059 -0.607 0.000 0.919 351 L HN 0.337 nan 8.230 nan 0.000 0.442 352 R N -0.807 119.595 120.500 -0.165 0.000 2.119 352 R HA 0.107 4.445 4.340 -0.003 0.000 0.222 352 R C 1.108 177.432 176.300 0.039 0.000 1.088 352 R CA 0.897 56.964 56.100 -0.056 0.000 0.984 352 R CB -0.046 30.228 30.300 -0.042 0.000 0.884 352 R HN 0.436 nan 8.270 nan 0.000 0.447 353 G N 0.550 109.415 108.800 0.108 0.000 2.141 353 G HA2 -0.177 3.782 3.960 -0.003 0.000 0.164 353 G HA3 -0.177 3.782 3.960 -0.003 0.000 0.164 353 G C -0.420 174.568 174.900 0.147 0.000 1.009 353 G CA -0.315 44.922 45.100 0.228 0.000 0.677 353 G HN 0.338 nan 8.290 nan 0.000 0.508 354 E N 0.000 120.253 120.200 0.088 0.000 2.725 354 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 354 E CA 0.000 56.414 56.400 0.024 0.000 0.976 354 E CB 0.000 29.702 29.700 0.003 0.000 0.812 354 E HN 0.000 nan 8.360 nan 0.000 0.440