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 2ivq_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYKFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 I N 4.620 125.194 120.570 0.007 0.000 2.815 2 I HA 0.099 4.271 4.170 0.003 0.000 0.291 2 I C -0.612 175.509 176.117 0.007 0.000 1.209 2 I CA 0.877 62.182 61.300 0.009 0.000 1.431 2 I CB 0.256 38.262 38.000 0.009 0.000 1.351 2 I HN 0.601 nan 8.210 nan 0.000 0.585 3 Q N 6.085 125.889 119.800 0.007 0.000 2.372 3 Q HA 0.516 4.858 4.340 0.003 0.000 0.273 3 Q C -1.142 174.861 176.000 0.004 0.000 1.078 3 Q CA -0.782 55.024 55.803 0.005 0.000 0.806 3 Q CB 2.155 30.896 28.738 0.005 0.000 1.332 3 Q HN 0.742 nan 8.270 nan 0.000 0.435 4 S N 0.691 116.391 115.700 0.001 0.000 2.595 4 S HA 0.658 5.130 4.470 0.003 0.000 0.281 4 S C -0.581 174.017 174.600 -0.003 0.000 1.117 4 S CA -0.873 57.327 58.200 -0.001 0.000 0.873 4 S CB 2.485 65.684 63.200 -0.001 0.000 1.108 4 S HN 0.382 nan 8.310 nan 0.000 0.477 5 Q N 0.609 120.406 119.800 -0.006 0.000 2.241 5 Q HA 0.555 4.897 4.340 0.003 0.000 0.262 5 Q C 0.473 176.468 176.000 -0.008 0.000 1.014 5 Q CA -0.595 55.204 55.803 -0.007 0.000 0.885 5 Q CB 1.823 30.556 28.738 -0.009 0.000 1.311 5 Q HN 0.936 nan 8.270 nan 0.000 0.461 6 I N -2.658 117.907 120.570 -0.008 0.000 4.557 6 I HA 0.369 4.541 4.170 0.003 0.000 0.333 6 I C 0.015 176.127 176.117 -0.009 0.000 1.332 6 I CA -0.260 61.035 61.300 -0.009 0.000 1.240 6 I CB 0.766 38.761 38.000 -0.007 0.000 1.312 6 I HN 0.235 nan 8.210 nan 0.000 0.457 7 N N 2.427 121.121 118.700 -0.009 0.000 2.442 7 N HA 0.288 5.030 4.740 0.003 0.000 0.274 7 N C 0.904 176.408 175.510 -0.011 0.000 1.002 7 N CA -0.794 52.251 53.050 -0.009 0.000 0.910 7 N CB 1.498 39.981 38.487 -0.007 0.000 1.244 7 N HN 0.293 nan 8.380 nan 0.000 0.492 8 R N 2.636 123.128 120.500 -0.013 0.000 2.241 8 R HA -0.018 4.324 4.340 0.003 0.000 0.224 8 R C 0.169 176.462 176.300 -0.013 0.000 1.101 8 R CA 0.815 56.906 56.100 -0.016 0.000 0.995 8 R CB -0.245 30.044 30.300 -0.018 0.000 0.870 8 R HN 0.361 nan 8.270 nan 0.000 0.463 9 N N 1.121 119.815 118.700 -0.010 0.000 2.309 9 N HA -0.066 4.676 4.740 0.003 0.000 0.182 9 N C 1.602 177.108 175.510 -0.006 0.000 1.018 9 N CA 0.872 53.917 53.050 -0.008 0.000 0.876 9 N CB -0.037 38.447 38.487 -0.006 0.000 0.972 9 N HN 0.225 nan 8.380 nan 0.000 0.434 10 I N 1.158 121.725 120.570 -0.006 0.000 2.163 10 I HA -0.150 4.021 4.170 0.003 0.000 0.240 10 I C 2.150 178.264 176.117 -0.005 0.000 1.081 10 I CA 1.068 62.365 61.300 -0.005 0.000 1.353 10 I CB -0.757 37.240 38.000 -0.005 0.000 1.054 10 I HN 0.085 nan 8.210 nan 0.000 0.407 11 R N 0.525 121.020 120.500 -0.008 0.000 2.148 11 R HA -0.020 4.322 4.340 0.003 0.000 0.227 11 R C 2.273 178.567 176.300 -0.010 0.000 1.103 11 R CA 0.751 56.845 56.100 -0.010 0.000 0.983 11 R CB -0.537 29.753 30.300 -0.017 0.000 0.874 11 R HN 0.404 nan 8.270 nan 0.000 0.451 12 L N 0.508 121.724 121.223 -0.010 0.000 2.056 12 L HA -0.167 4.175 4.340 0.003 0.000 0.207 12 L C 1.774 178.644 176.870 -0.001 0.000 1.078 12 L CA 1.153 55.989 54.840 -0.007 0.000 0.749 12 L CB -0.470 41.584 42.059 -0.009 0.000 0.901 12 L HN 0.032 nan 8.230 nan 0.000 0.433 13 D N 0.195 120.595 120.400 -0.001 0.000 2.123 13 D HA -0.205 4.437 4.640 0.003 0.000 0.196 13 D C 2.031 178.334 176.300 0.005 0.000 0.992 13 D CA 1.123 55.125 54.000 0.002 0.000 0.833 13 D CB -0.167 40.633 40.800 0.001 0.000 0.954 13 D HN 0.123 nan 8.370 nan 0.000 0.455 14 L N 0.829 122.054 121.223 0.004 0.000 2.046 14 L HA -0.056 4.286 4.340 0.003 0.000 0.208 14 L C 2.102 178.979 176.870 0.013 0.000 1.077 14 L CA 1.766 56.610 54.840 0.007 0.000 0.747 14 L CB -0.912 41.150 42.059 0.004 0.000 0.896 14 L HN -0.013 nan 8.230 nan 0.000 0.432 15 A N -0.401 122.426 122.820 0.012 0.000 1.903 15 A HA -0.290 4.032 4.320 0.003 0.000 0.219 15 A C 2.010 179.613 177.584 0.032 0.000 1.191 15 A CA 2.240 54.291 52.037 0.023 0.000 0.638 15 A CB -1.026 17.982 19.000 0.013 0.000 0.823 15 A HN 0.588 nan 8.150 nan 0.000 0.451 16 D N -0.138 120.276 120.400 0.023 0.000 2.144 16 D HA -0.028 4.614 4.640 0.003 0.000 0.199 16 D C 2.231 178.543 176.300 0.020 0.000 0.984 16 D CA 1.451 55.465 54.000 0.023 0.000 0.834 16 D CB -0.518 40.291 40.800 0.016 0.000 0.955 16 D HN 0.464 nan 8.370 nan 0.000 0.465 17 A N 0.947 123.777 122.820 0.016 0.000 1.877 17 A HA -0.141 4.181 4.320 0.003 0.000 0.216 17 A C 2.385 179.978 177.584 0.015 0.000 1.186 17 A CA 0.876 52.921 52.037 0.012 0.000 0.620 17 A CB -0.770 18.235 19.000 0.009 0.000 0.822 17 A HN 0.163 nan 8.150 nan 0.000 0.443 18 I N -0.317 120.267 120.570 0.023 0.000 2.163 18 I HA -0.290 3.882 4.170 0.003 0.000 0.243 18 I C 2.354 178.485 176.117 0.024 0.000 1.085 18 I CA 1.323 62.640 61.300 0.028 0.000 1.347 18 I CB -0.264 37.766 38.000 0.048 0.000 1.044 18 I HN 0.298 nan 8.210 nan 0.000 0.408 19 L N -0.501 120.745 121.223 0.039 0.000 2.156 19 L HA -0.181 4.161 4.340 0.003 0.000 0.208 19 L C 2.462 179.334 176.870 0.004 0.000 1.095 19 L CA 0.621 55.481 54.840 0.034 0.000 0.770 19 L CB -0.396 41.705 42.059 0.071 0.000 0.914 19 L HN 0.280 nan 8.230 nan 0.000 0.439 20 L N -0.723 120.504 121.223 0.006 0.000 2.056 20 L HA -0.186 4.155 4.340 0.003 0.000 0.207 20 L C 2.752 179.615 176.870 -0.012 0.000 1.078 20 L CA 1.847 56.685 54.840 -0.002 0.000 0.749 20 L CB -0.498 41.562 42.059 0.002 0.000 0.901 20 L HN 0.176 nan 8.230 nan 0.000 0.433 21 S N -0.534 115.159 115.700 -0.012 0.000 2.353 21 S HA -0.318 4.154 4.470 0.003 0.000 0.222 21 S C 2.247 176.826 174.600 -0.035 0.000 1.035 21 S CA 1.947 60.136 58.200 -0.018 0.000 1.025 21 S CB -0.429 62.764 63.200 -0.011 0.000 0.902 21 S HN 0.544 nan 8.310 nan 0.000 0.440 22 K N 0.513 120.882 120.400 -0.051 0.000 2.063 22 K HA -0.099 4.223 4.320 0.003 0.000 0.208 22 K C 2.166 178.710 176.600 -0.093 0.000 1.048 22 K CA 1.390 57.618 56.287 -0.098 0.000 0.928 22 K CB -0.591 31.811 32.500 -0.163 0.000 0.713 22 K HN 0.427 nan 8.250 nan 0.000 0.442 23 A N 1.243 124.023 122.820 -0.067 0.000 1.898 23 A HA -0.152 4.170 4.320 0.003 0.000 0.216 23 A C 1.900 179.460 177.584 -0.040 0.000 1.181 23 A CA 1.662 53.668 52.037 -0.052 0.000 0.620 23 A CB -0.333 18.649 19.000 -0.030 0.000 0.819 23 A HN 0.332 nan 8.150 nan 0.000 0.442 24 K N -0.249 120.132 120.400 -0.032 0.000 2.147 24 K HA -0.079 4.243 4.320 0.003 0.000 0.205 24 K C 1.576 178.160 176.600 -0.027 0.000 1.049 24 K CA 1.459 57.731 56.287 -0.024 0.000 0.936 24 K CB -0.077 32.412 32.500 -0.018 0.000 0.722 24 K HN 0.397 nan 8.250 nan 0.000 0.446 25 K N 0.398 120.776 120.400 -0.036 0.000 2.404 25 K HA -0.036 4.286 4.320 0.003 0.000 0.194 25 K C -0.238 176.335 176.600 -0.045 0.000 1.023 25 K CA 0.278 56.543 56.287 -0.037 0.000 1.094 25 K CB 0.332 32.809 32.500 -0.039 0.000 0.841 25 K HN 0.018 nan 8.250 nan 0.000 0.523 26 D N 0.804 121.172 120.400 -0.053 0.000 2.772 26 D HA -0.164 4.478 4.640 0.003 0.000 0.233 26 D C -1.144 175.112 176.300 -0.073 0.000 1.143 26 D CA 0.344 54.310 54.000 -0.056 0.000 0.700 26 D CB -0.699 40.079 40.800 -0.037 0.000 1.076 26 D HN -0.059 nan 8.370 nan 0.000 0.430 27 L N 0.619 121.780 121.223 -0.104 0.000 2.375 27 L HA 0.476 4.818 4.340 0.003 0.000 0.271 27 L C 1.088 177.837 176.870 -0.201 0.000 1.107 27 L CA -0.334 54.429 54.840 -0.129 0.000 0.806 27 L CB 1.315 43.293 42.059 -0.134 0.000 1.146 27 L HN 0.273 nan 8.230 nan 0.000 0.447 28 S N 1.241 116.841 115.700 -0.167 0.000 2.687 28 S HA 0.412 4.884 4.470 0.003 0.000 0.283 28 S C 1.092 175.549 174.600 -0.239 0.000 1.170 28 S CA -0.488 57.594 58.200 -0.197 0.000 1.008 28 S CB 0.465 63.631 63.200 -0.057 0.000 1.026 28 S HN 0.374 nan 8.310 nan 0.000 0.541 29 F N 0.687 120.643 119.950 0.010 0.000 2.186 29 F HA 0.046 4.576 4.527 0.004 0.000 0.299 29 F C 2.840 178.649 175.800 0.013 0.000 1.090 29 F CA 1.092 59.098 58.000 0.010 0.000 1.307 29 F CB -0.812 38.193 39.000 0.008 0.000 1.019 29 F HN 0.761 nan 8.300 nan 0.000 0.489 30 A N 0.132 123.054 122.820 0.170 0.000 1.892 30 A HA -0.307 4.015 4.320 0.003 0.000 0.218 30 A C 2.115 179.737 177.584 0.064 0.000 1.188 30 A CA 2.202 54.298 52.037 0.100 0.000 0.631 30 A CB -0.958 18.085 19.000 0.071 0.000 0.822 30 A HN 0.468 nan 8.150 nan 0.000 0.447 31 E N -0.353 119.867 120.200 0.033 0.000 2.072 31 E HA -0.137 4.214 4.350 0.003 0.000 0.191 31 E C 1.838 178.450 176.600 0.019 0.000 0.985 31 E CA 1.163 57.571 56.400 0.013 0.000 0.801 31 E CB -0.245 29.447 29.700 -0.013 0.000 0.750 31 E HN 0.663 nan 8.360 nan 0.000 0.452 32 I N 0.913 121.497 120.570 0.023 0.000 2.226 32 I HA -0.234 3.938 4.170 0.003 0.000 0.245 32 I C 2.393 178.549 176.117 0.066 0.000 1.100 32 I CA 1.104 62.428 61.300 0.040 0.000 1.374 32 I CB -0.238 37.793 38.000 0.051 0.000 1.057 32 I HN 0.182 nan 8.210 nan 0.000 0.413 33 A N -0.837 122.037 122.820 0.090 0.000 2.167 33 A HA -0.095 4.227 4.320 0.003 0.000 0.214 33 A C 1.009 178.629 177.584 0.061 0.000 1.151 33 A CA 0.396 52.486 52.037 0.088 0.000 0.735 33 A CB -0.463 18.600 19.000 0.105 0.000 0.802 33 A HN 0.281 nan 8.150 nan 0.000 0.467 34 D N -0.274 120.154 120.400 0.047 0.000 2.425 34 D HA 0.344 4.986 4.640 0.003 0.000 0.247 34 D C 1.167 177.484 176.300 0.028 0.000 1.147 34 D CA 1.592 55.612 54.000 0.033 0.000 0.879 34 D CB 0.627 41.442 40.800 0.025 0.000 1.179 34 D HN 0.457 nan 8.370 nan 0.000 0.456 35 G N 2.722 111.535 108.800 0.023 0.000 2.157 35 G HA2 -0.264 3.697 3.960 0.003 0.000 0.239 35 G HA3 -0.264 3.697 3.960 0.003 0.000 0.239 35 G C 1.057 175.969 174.900 0.019 0.000 0.982 35 G CA 0.486 45.597 45.100 0.017 0.000 0.650 35 G HN 0.561 nan 8.290 nan 0.000 0.527 36 T N -0.531 114.039 114.554 0.027 0.000 3.037 36 T HA 0.411 4.763 4.350 0.003 0.000 0.252 36 T C 2.183 176.894 174.700 0.019 0.000 1.073 36 T CA 2.194 64.314 62.100 0.033 0.000 1.091 36 T CB -0.348 68.553 68.868 0.056 0.000 0.935 36 T HN 2.017 nan 8.240 nan 0.000 0.488 37 G N 1.079 109.884 108.800 0.009 0.000 2.184 37 G HA2 -0.208 3.754 3.960 0.003 0.000 0.264 37 G HA3 -0.208 3.754 3.960 0.003 0.000 0.264 37 G C -0.025 174.860 174.900 -0.026 0.000 0.975 37 G CA 0.309 45.403 45.100 -0.010 0.000 0.642 37 G HN 0.528 nan 8.290 nan 0.000 0.536 38 L N 0.200 121.421 121.223 -0.003 0.000 2.381 38 L HA 0.793 5.134 4.340 0.003 0.000 0.268 38 L C 0.877 177.772 176.870 0.042 0.000 0.997 38 L CA -0.807 54.026 54.840 -0.011 0.000 0.818 38 L CB 2.013 44.095 42.059 0.040 0.000 1.310 38 L HN 0.289 nan 8.230 nan 0.000 0.416 39 A N 1.467 124.308 122.820 0.034 0.000 2.565 39 A HA 0.002 4.324 4.320 0.003 0.000 0.237 39 A C 1.237 178.887 177.584 0.111 0.000 1.053 39 A CA 0.164 52.237 52.037 0.061 0.000 0.755 39 A CB 0.153 19.180 19.000 0.045 0.000 0.980 39 A HN 0.987 nan 8.150 nan 0.000 0.506 40 E N 1.814 122.060 120.200 0.077 0.000 2.108 40 E HA -0.305 4.046 4.350 0.003 0.000 0.203 40 E C 2.050 178.680 176.600 0.049 0.000 1.022 40 E CA 1.888 58.333 56.400 0.076 0.000 0.823 40 E CB -0.131 29.606 29.700 0.061 0.000 0.744 40 E HN 0.848 nan 8.360 nan 0.000 0.456 41 A N -0.040 122.802 122.820 0.038 0.000 1.968 41 A HA -0.132 4.190 4.320 0.003 0.000 0.217 41 A C 1.893 179.491 177.584 0.023 0.000 1.169 41 A CA 0.919 52.953 52.037 -0.004 0.000 0.638 41 A CB -0.624 18.370 19.000 -0.010 0.000 0.812 41 A HN 0.436 nan 8.150 nan 0.000 0.446 42 F N 0.693 120.626 119.950 -0.028 0.000 2.084 42 F HA -0.140 4.390 4.527 0.004 0.000 0.296 42 F C 2.282 178.075 175.800 -0.012 0.000 1.111 42 F CA 2.040 60.032 58.000 -0.014 0.000 1.224 42 F CB -0.225 38.772 39.000 -0.006 0.000 0.991 42 F HN 0.032 nan 8.300 nan 0.000 0.471 43 V N -0.193 119.823 119.914 0.170 0.000 2.287 43 V HA -0.339 3.783 4.120 0.003 0.000 0.248 43 V C 2.290 178.375 176.094 -0.015 0.000 1.053 43 V CA 2.396 64.750 62.300 0.090 0.000 1.027 43 V CB -1.398 30.511 31.823 0.144 0.000 0.646 43 V HN 0.424 nan 8.190 nan 0.000 0.447 44 T N 0.626 115.150 114.554 -0.049 0.000 2.684 44 T HA -0.220 4.132 4.350 0.003 0.000 0.267 44 T C 2.105 176.677 174.700 -0.214 0.000 1.036 44 T CA 1.816 63.803 62.100 -0.187 0.000 1.148 44 T CB -0.536 68.083 68.868 -0.414 0.000 0.863 44 T HN 0.595 nan 8.240 nan 0.000 0.436 45 A N 1.583 124.265 122.820 -0.230 0.000 1.883 45 A HA 0.069 4.390 4.320 0.003 0.000 0.217 45 A C 2.685 180.127 177.584 -0.237 0.000 1.186 45 A CA 2.066 53.956 52.037 -0.246 0.000 0.624 45 A CB -1.255 17.574 19.000 -0.284 0.000 0.822 45 A HN 0.529 nan 8.150 nan 0.000 0.444 46 A N -0.070 122.576 122.820 -0.289 0.000 1.865 46 A HA -0.116 4.205 4.320 0.003 0.000 0.217 46 A C 2.164 179.691 177.584 -0.095 0.000 1.191 46 A CA 1.633 53.545 52.037 -0.208 0.000 0.623 46 A CB -0.770 18.109 19.000 -0.202 0.000 0.826 46 A HN 0.506 nan 8.150 nan 0.000 0.444 47 L N -0.794 120.400 121.223 -0.048 0.000 2.081 47 L HA -0.176 4.166 4.340 0.003 0.000 0.212 47 L C 1.908 178.775 176.870 -0.005 0.000 1.080 47 L CA 1.031 55.878 54.840 0.012 0.000 0.754 47 L CB -0.566 41.553 42.059 0.099 0.000 0.893 47 L HN 0.364 nan 8.230 nan 0.000 0.433 48 L N -0.296 120.897 121.223 -0.049 0.000 2.612 48 L HA 0.192 4.534 4.340 0.003 0.000 0.230 48 L C 1.264 178.098 176.870 -0.059 0.000 1.140 48 L CA 0.390 55.199 54.840 -0.052 0.000 0.896 48 L CB -0.374 41.630 42.059 -0.092 0.000 1.065 48 L HN 0.479 nan 8.230 nan 0.000 0.447 49 G N 0.069 108.830 108.800 -0.065 0.000 2.137 49 G HA2 -0.231 3.731 3.960 0.003 0.000 0.237 49 G HA3 -0.231 3.731 3.960 0.003 0.000 0.237 49 G C 0.653 175.506 174.900 -0.079 0.000 1.002 49 G CA -0.015 45.049 45.100 -0.061 0.000 0.702 49 G HN 0.359 nan 8.290 nan 0.000 0.515 50 Q N -1.037 118.693 119.800 -0.116 0.000 2.189 50 Q HA 0.256 4.597 4.340 0.003 0.000 0.223 50 Q C 0.788 176.688 176.000 -0.167 0.000 0.828 50 Q CA 0.648 56.377 55.803 -0.124 0.000 0.967 50 Q CB 0.871 29.534 28.738 -0.125 0.000 1.139 50 Q HN 0.652 nan 8.270 nan 0.000 0.497 51 Q N -0.564 119.103 119.800 -0.222 0.000 2.511 51 Q HA 0.713 5.055 4.340 0.003 0.000 0.289 51 Q C -1.295 174.602 176.000 -0.172 0.000 1.021 51 Q CA -0.644 54.986 55.803 -0.287 0.000 0.785 51 Q CB 2.094 30.378 28.738 -0.758 0.000 1.472 51 Q HN 0.059 nan 8.270 nan 0.000 0.411 52 A N 1.428 124.208 122.820 -0.067 0.000 2.301 52 A HA 0.691 5.013 4.320 0.003 0.000 0.312 52 A C -0.485 177.159 177.584 0.099 0.000 1.182 52 A CA -0.488 51.560 52.037 0.018 0.000 0.826 52 A CB 0.370 19.400 19.000 0.051 0.000 1.134 52 A HN 0.568 nan 8.150 nan 0.000 0.501 53 L N 3.245 124.518 121.223 0.083 0.000 2.326 53 L HA 0.325 4.667 4.340 0.003 0.000 0.278 53 L C -2.023 174.909 176.870 0.103 0.000 1.092 53 L CA -1.864 53.055 54.840 0.132 0.000 0.810 53 L CB 1.150 43.263 42.059 0.090 0.000 1.153 53 L HN 0.469 nan 8.230 nan 0.000 0.439 54 P HA -0.012 nan 4.420 nan 0.000 0.268 54 P C 0.212 177.540 177.300 0.047 0.000 1.208 54 P CA -0.037 63.100 63.100 0.061 0.000 0.777 54 P CB 0.747 32.473 31.700 0.045 0.000 0.875 55 A N 2.338 125.177 122.820 0.033 0.000 1.892 55 A HA -0.261 4.061 4.320 0.003 0.000 0.218 55 A C 1.740 179.339 177.584 0.025 0.000 1.188 55 A CA 2.230 54.283 52.037 0.026 0.000 0.631 55 A CB -1.323 17.688 19.000 0.019 0.000 0.822 55 A HN 0.510 nan 8.150 nan 0.000 0.447 56 D N -0.202 120.211 120.400 0.023 0.000 2.097 56 D HA -0.012 4.630 4.640 0.003 0.000 0.197 56 D C 2.316 178.632 176.300 0.027 0.000 0.984 56 D CA 1.601 55.614 54.000 0.020 0.000 0.826 56 D CB -0.618 40.191 40.800 0.015 0.000 0.973 56 D HN 0.418 nan 8.370 nan 0.000 0.460 57 A N 1.215 124.057 122.820 0.036 0.000 1.892 57 A HA -0.149 4.173 4.320 0.003 0.000 0.218 57 A C 2.337 179.950 177.584 0.048 0.000 1.188 57 A CA 2.742 54.808 52.037 0.049 0.000 0.631 57 A CB -0.994 18.050 19.000 0.073 0.000 0.822 57 A HN 0.245 nan 8.150 nan 0.000 0.447 58 A N -0.390 122.457 122.820 0.046 0.000 1.892 58 A HA -0.227 4.095 4.320 0.003 0.000 0.218 58 A C 2.262 179.863 177.584 0.029 0.000 1.188 58 A CA 1.785 53.845 52.037 0.038 0.000 0.631 58 A CB -0.525 18.495 19.000 0.034 0.000 0.822 58 A HN 0.575 nan 8.150 nan 0.000 0.447 59 R N -1.323 119.192 120.500 0.025 0.000 2.096 59 R HA -0.093 4.249 4.340 0.003 0.000 0.235 59 R C 2.157 178.469 176.300 0.019 0.000 1.127 59 R CA 1.388 57.499 56.100 0.019 0.000 0.968 59 R CB -0.504 29.805 30.300 0.016 0.000 0.861 59 R HN 0.529 nan 8.270 nan 0.000 0.440 60 L N 0.856 122.092 121.223 0.022 0.000 2.005 60 L HA -0.126 4.216 4.340 0.003 0.000 0.207 60 L C 2.275 179.159 176.870 0.023 0.000 1.072 60 L CA 1.596 56.449 54.840 0.021 0.000 0.744 60 L CB -0.538 41.535 42.059 0.024 0.000 0.895 60 L HN 0.064 nan 8.230 nan 0.000 0.433 61 V N -1.633 118.300 119.914 0.031 0.000 2.515 61 V HA -0.020 4.102 4.120 0.003 0.000 0.250 61 V C 2.237 178.345 176.094 0.023 0.000 1.058 61 V CA 1.701 64.020 62.300 0.032 0.000 1.064 61 V CB -1.766 30.085 31.823 0.047 0.000 0.675 61 V HN 0.457 nan 8.190 nan 0.000 0.461 62 G N -0.417 108.396 108.800 0.021 0.000 2.448 62 G HA2 -0.007 3.955 3.960 0.003 0.000 0.218 62 G HA3 -0.007 3.955 3.960 0.003 0.000 0.218 62 G C 1.699 176.605 174.900 0.010 0.000 1.135 62 G CA 0.899 46.008 45.100 0.015 0.000 0.784 62 G HN 0.879 nan 8.290 nan 0.000 0.543 63 A N 1.097 123.923 122.820 0.010 0.000 1.902 63 A HA 0.010 4.332 4.320 0.003 0.000 0.217 63 A C 2.268 179.854 177.584 0.004 0.000 1.181 63 A CA 1.784 53.825 52.037 0.007 0.000 0.623 63 A CB -0.277 18.727 19.000 0.007 0.000 0.818 63 A HN 0.368 nan 8.150 nan 0.000 0.443 64 K N -0.884 119.519 120.400 0.004 0.000 2.296 64 K HA 0.157 4.479 4.320 0.003 0.000 0.200 64 K C 1.086 177.681 176.600 -0.007 0.000 1.048 64 K CA 0.807 57.093 56.287 -0.002 0.000 0.966 64 K CB -0.083 32.417 32.500 -0.000 0.000 0.754 64 K HN 0.429 nan 8.250 nan 0.000 0.466 65 L N 0.016 121.238 121.223 -0.003 0.000 2.693 65 L HA 0.102 4.444 4.340 0.003 0.000 0.235 65 L C -0.245 176.623 176.870 -0.004 0.000 1.127 65 L CA -0.159 54.677 54.840 -0.006 0.000 0.914 65 L CB 0.271 42.330 42.059 -0.001 0.000 1.193 65 L HN 0.125 nan 8.230 nan 0.000 0.502 66 D N 1.106 121.506 120.400 -0.001 0.000 2.739 66 D HA -0.181 4.460 4.640 0.003 0.000 0.240 66 D C -0.459 175.842 176.300 0.002 0.000 1.114 66 D CA 0.539 54.539 54.000 -0.000 0.000 0.695 66 D CB -1.019 39.779 40.800 -0.003 0.000 1.078 66 D HN 0.119 nan 8.370 nan 0.000 0.434 67 L N 0.855 122.081 121.223 0.004 0.000 2.357 67 L HA 0.369 4.711 4.340 0.003 0.000 0.273 67 L C 1.242 178.115 176.870 0.006 0.000 1.080 67 L CA -0.915 53.928 54.840 0.006 0.000 0.803 67 L CB 0.866 42.931 42.059 0.009 0.000 1.174 67 L HN 0.166 nan 8.230 nan 0.000 0.443 68 D N 0.882 121.285 120.400 0.005 0.000 2.384 68 D HA -0.026 4.616 4.640 0.003 0.000 0.244 68 D C 0.678 176.981 176.300 0.005 0.000 1.251 68 D CA -0.369 53.633 54.000 0.004 0.000 0.961 68 D CB 0.706 41.509 40.800 0.004 0.000 1.116 68 D HN 0.325 nan 8.370 nan 0.000 0.484 69 E N -0.317 119.887 120.200 0.005 0.000 2.110 69 E HA -0.134 4.218 4.350 0.003 0.000 0.193 69 E C 1.367 177.971 176.600 0.006 0.000 0.988 69 E CA 0.952 57.356 56.400 0.006 0.000 0.804 69 E CB -0.265 29.438 29.700 0.005 0.000 0.745 69 E HN 0.485 nan 8.360 nan 0.000 0.458 70 D N -0.040 120.363 120.400 0.005 0.000 2.178 70 D HA -0.063 4.579 4.640 0.003 0.000 0.201 70 D C 1.960 178.263 176.300 0.005 0.000 0.980 70 D CA 0.807 54.810 54.000 0.005 0.000 0.842 70 D CB -0.131 40.671 40.800 0.004 0.000 0.948 70 D HN -0.000 nan 8.370 nan 0.000 0.472 71 S N 0.200 115.904 115.700 0.006 0.000 2.355 71 S HA -0.050 4.422 4.470 0.003 0.000 0.222 71 S C 2.185 176.790 174.600 0.009 0.000 1.031 71 S CA 0.423 58.627 58.200 0.007 0.000 0.993 71 S CB -0.091 63.114 63.200 0.008 0.000 0.859 71 S HN 0.264 nan 8.310 nan 0.000 0.453 72 I N 1.067 121.643 120.570 0.010 0.000 2.286 72 I HA -0.178 3.993 4.170 0.003 0.000 0.248 72 I C 2.272 178.397 176.117 0.013 0.000 1.115 72 I CA 0.749 62.057 61.300 0.013 0.000 1.392 72 I CB -0.273 37.735 38.000 0.013 0.000 1.065 72 I HN 0.224 nan 8.210 nan 0.000 0.418 73 L N 0.694 121.923 121.223 0.010 0.000 2.027 73 L HA -0.154 4.188 4.340 0.003 0.000 0.206 73 L C 2.310 179.185 176.870 0.009 0.000 1.074 73 L CA 1.779 56.624 54.840 0.009 0.000 0.745 73 L CB -0.488 41.575 42.059 0.007 0.000 0.898 73 L HN 0.112 nan 8.230 nan 0.000 0.433 74 L N -1.079 120.148 121.223 0.006 0.000 2.079 74 L HA -0.266 4.076 4.340 0.003 0.000 0.210 74 L C 2.446 179.318 176.870 0.003 0.000 1.081 74 L CA 1.233 56.075 54.840 0.004 0.000 0.752 74 L CB -0.597 41.463 42.059 0.002 0.000 0.896 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 L N -0.918 120.309 121.223 0.007 0.000 2.275 75 L HA -0.205 4.137 4.340 0.003 0.000 0.215 75 L C 2.378 179.256 176.870 0.014 0.000 1.119 75 L CA 0.988 55.833 54.840 0.007 0.000 0.790 75 L CB -0.357 41.711 42.059 0.015 0.000 0.919 75 L HN 0.358 nan 8.230 nan 0.000 0.443 76 Q N -0.848 118.963 119.800 0.018 0.000 2.398 76 Q HA 0.100 4.442 4.340 0.003 0.000 0.204 76 Q C 0.552 176.564 176.000 0.020 0.000 0.932 76 Q CA 0.091 55.909 55.803 0.025 0.000 0.916 76 Q CB 0.207 28.959 28.738 0.024 0.000 1.024 76 Q HN 0.460 nan 8.270 nan 0.000 0.504 77 M N 1.347 120.953 119.600 0.011 0.000 2.245 77 M HA 0.091 4.573 4.480 0.003 0.000 0.344 77 M C 0.019 176.322 176.300 0.004 0.000 1.170 77 M CA 0.192 55.496 55.300 0.007 0.000 1.135 77 M CB 0.541 33.142 32.600 0.002 0.000 1.574 77 M HN 0.074 nan 8.290 nan 0.000 0.452 78 I N 5.668 126.241 120.570 0.006 0.000 2.581 78 I HA 0.054 4.226 4.170 0.003 0.000 0.285 78 I C -1.765 174.347 176.117 -0.008 0.000 1.129 78 I CA -1.548 59.753 61.300 0.003 0.000 1.397 78 I CB -0.217 37.787 38.000 0.007 0.000 1.399 78 I HN 0.319 nan 8.210 nan 0.000 0.537 79 P HA 0.042 nan 4.420 nan 0.000 0.276 79 P C -0.636 176.650 177.300 -0.024 0.000 1.244 79 P CA -0.585 62.499 63.100 -0.025 0.000 0.801 79 P CB 1.211 32.886 31.700 -0.041 0.000 1.006 80 L N 3.558 124.768 121.223 -0.022 0.000 2.385 80 L HA 0.188 4.530 4.340 0.003 0.000 0.285 80 L C 0.533 177.385 176.870 -0.029 0.000 1.125 80 L CA -0.034 54.793 54.840 -0.022 0.000 0.890 80 L CB -1.054 40.995 42.059 -0.018 0.000 1.251 80 L HN 0.399 nan 8.230 nan 0.000 0.445 81 R N 3.261 123.741 120.500 -0.034 0.000 2.582 81 R HA 0.577 4.919 4.340 0.003 0.000 0.271 81 R C 0.149 176.425 176.300 -0.040 0.000 1.078 81 R CA 0.152 56.226 56.100 -0.043 0.000 1.127 81 R CB 0.798 31.068 30.300 -0.051 0.000 1.038 81 R HN 0.853 nan 8.270 nan 0.000 0.500 82 G N 0.497 109.271 108.800 -0.044 0.000 2.486 82 G HA2 -0.105 3.857 3.960 0.003 0.000 0.220 82 G HA3 -0.105 3.857 3.960 0.003 0.000 0.220 82 G C 0.164 175.043 174.900 -0.035 0.000 1.313 82 G CA -0.443 44.634 45.100 -0.038 0.000 1.187 82 G HN 0.841 nan 8.290 nan 0.000 0.599 83 C N 1.167 120.444 119.300 -0.039 0.000 2.634 83 C HA 0.549 5.010 4.460 0.003 0.000 0.268 83 C C 1.324 176.299 174.990 -0.024 0.000 1.322 83 C CA -0.406 58.590 59.018 -0.036 0.000 1.737 83 C CB -1.139 26.573 27.740 -0.048 0.000 1.976 83 C HN 0.592 nan 8.230 nan 0.000 0.547 84 I N 3.035 123.591 120.570 -0.022 0.000 2.379 84 I HA 0.142 4.314 4.170 0.003 0.000 0.290 84 I C 1.375 177.480 176.117 -0.019 0.000 1.063 84 I CA 0.247 61.536 61.300 -0.018 0.000 1.351 84 I CB 0.558 38.544 38.000 -0.022 0.000 1.410 84 I HN 0.171 nan 8.210 nan 0.000 0.505 85 D N 4.266 124.657 120.400 -0.016 0.000 2.106 85 D HA -0.248 4.394 4.640 0.003 0.000 0.191 85 D C 0.642 176.931 176.300 -0.018 0.000 0.997 85 D CA 1.784 55.775 54.000 -0.015 0.000 0.834 85 D CB 0.212 41.005 40.800 -0.011 0.000 0.956 85 D HN 0.603 nan 8.370 nan 0.000 0.448 86 D N -1.856 118.529 120.400 -0.024 0.000 2.714 86 D HA 0.259 4.901 4.640 0.003 0.000 0.264 86 D C 0.156 176.431 176.300 -0.042 0.000 1.231 86 D CA -0.311 53.673 54.000 -0.027 0.000 0.802 86 D CB -0.134 40.652 40.800 -0.023 0.000 1.319 86 D HN 0.137 nan 8.370 nan 0.000 0.528 87 R N 0.027 120.502 120.500 -0.043 0.000 2.351 87 R HA -0.215 4.126 4.340 0.003 0.000 0.152 87 R C 0.065 176.291 176.300 -0.125 0.000 0.888 87 R CA 1.707 57.773 56.100 -0.057 0.000 1.886 87 R CB -1.029 29.247 30.300 -0.040 0.000 0.907 87 R HN 0.339 nan 8.270 nan 0.000 0.665 88 I N 1.752 122.222 120.570 -0.165 0.000 2.406 88 I HA 0.322 4.494 4.170 0.003 0.000 0.290 88 I C -2.198 173.828 176.117 -0.153 0.000 0.999 88 I CA -3.017 58.089 61.300 -0.323 0.000 1.124 88 I CB 1.142 38.941 38.000 -0.335 0.000 1.289 88 I HN -0.097 nan 8.210 nan 0.000 0.441 89 P HA 0.151 nan 4.420 nan 0.000 0.268 89 P C 0.985 178.340 177.300 0.093 0.000 1.204 89 P CA -0.027 63.098 63.100 0.041 0.000 0.768 89 P CB 0.571 32.336 31.700 0.109 0.000 0.842 90 T N -1.604 112.973 114.554 0.039 0.000 3.009 90 T HA -0.023 4.329 4.350 0.003 0.000 0.258 90 T C 0.534 175.249 174.700 0.025 0.000 1.063 90 T CA 0.262 62.364 62.100 0.004 0.000 1.139 90 T CB -0.609 68.251 68.868 -0.013 0.000 0.890 90 T HN 0.338 nan 8.240 nan 0.000 0.471 91 D N 2.905 123.346 120.400 0.067 0.000 2.383 91 D HA 0.225 4.867 4.640 0.003 0.000 0.252 91 D C -1.604 174.771 176.300 0.124 0.000 1.166 91 D CA -2.069 51.977 54.000 0.076 0.000 0.879 91 D CB 1.475 42.322 40.800 0.078 0.000 1.164 91 D HN 0.002 nan 8.370 nan 0.000 0.462 92 P HA -0.131 nan 4.420 nan 0.000 0.218 92 P C 1.027 178.414 177.300 0.145 0.000 1.148 92 P CA 1.122 64.292 63.100 0.118 0.000 0.822 92 P CB 0.175 31.909 31.700 0.057 0.000 0.784 93 T N -1.067 113.562 114.554 0.126 0.000 2.777 93 T HA -0.093 4.259 4.350 0.003 0.000 0.266 93 T C 1.792 176.640 174.700 0.246 0.000 1.040 93 T CA 1.346 63.534 62.100 0.146 0.000 1.141 93 T CB -0.678 68.280 68.868 0.150 0.000 0.868 93 T HN 0.110 nan 8.240 nan 0.000 0.444 94 M N -0.297 119.458 119.600 0.257 0.000 2.200 94 M HA 0.009 4.491 4.480 0.003 0.000 0.265 94 M C 2.193 178.672 176.300 0.298 0.000 1.066 94 M CA 1.363 56.856 55.300 0.322 0.000 1.127 94 M CB -0.434 32.279 32.600 0.188 0.000 1.379 94 M HN 0.223 nan 8.290 nan 0.000 0.420 95 Y N 1.828 122.212 120.300 0.139 0.000 2.165 95 Y HA -0.265 4.283 4.550 -0.003 0.000 0.286 95 Y C 2.184 178.162 175.900 0.130 0.000 1.155 95 Y CA 1.658 59.836 58.100 0.130 0.000 1.164 95 Y CB -0.074 38.428 38.460 0.070 0.000 0.978 95 Y HN -0.009 nan 8.280 nan 0.000 0.513 96 K N 0.167 120.556 120.400 -0.018 0.000 2.113 96 K HA -0.208 4.114 4.320 0.003 0.000 0.208 96 K C 1.881 178.273 176.600 -0.346 0.000 1.047 96 K CA 1.767 57.919 56.287 -0.224 0.000 0.928 96 K CB -1.163 31.143 32.500 -0.323 0.000 0.716 96 K HN 0.435 nan 8.250 nan 0.000 0.446 97 F N -0.571 119.361 119.950 -0.031 0.000 2.146 97 F HA -0.181 4.346 4.527 0.000 0.000 0.298 97 F C 2.453 178.212 175.800 -0.068 0.000 1.096 97 F CA 0.953 58.936 58.000 -0.029 0.000 1.275 97 F CB -0.792 38.210 39.000 0.004 0.000 1.008 97 F HN 0.005 nan 8.300 nan 0.000 0.480 98 Y N 1.209 121.457 120.300 -0.088 0.000 2.128 98 Y HA -0.284 4.270 4.550 0.006 0.000 0.284 98 Y C 2.514 178.226 175.900 -0.314 0.000 1.154 98 Y CA 2.063 60.023 58.100 -0.234 0.000 1.149 98 Y CB -0.616 37.622 38.460 -0.371 0.000 0.976 98 Y HN 0.147 nan 8.280 nan 0.000 0.505 99 E N -0.270 119.649 120.200 -0.467 0.000 2.085 99 E HA -0.282 4.069 4.350 0.003 0.000 0.194 99 E C 2.114 178.600 176.600 -0.189 0.000 0.994 99 E CA 1.845 58.055 56.400 -0.317 0.000 0.801 99 E CB -0.241 29.366 29.700 -0.154 0.000 0.743 99 E HN 0.577 nan 8.360 nan 0.000 0.453 100 M N 0.194 119.726 119.600 -0.113 0.000 2.149 100 M HA -0.189 4.293 4.480 0.003 0.000 0.261 100 M C 2.239 178.555 176.300 0.027 0.000 1.064 100 M CA 1.186 56.505 55.300 0.030 0.000 1.102 100 M CB -0.139 32.493 32.600 0.054 0.000 1.369 100 M HN 0.202 nan 8.290 nan 0.000 0.408 101 L N -0.561 120.596 121.223 -0.110 0.000 2.056 101 L HA -0.190 4.152 4.340 0.003 0.000 0.207 101 L C 2.717 179.441 176.870 -0.242 0.000 1.078 101 L CA 1.030 55.771 54.840 -0.165 0.000 0.749 101 L CB -0.827 41.089 42.059 -0.238 0.000 0.901 101 L HN 0.356 nan 8.230 nan 0.000 0.433 102 Q N -0.243 119.330 119.800 -0.378 0.000 2.181 102 Q HA -0.145 4.196 4.340 0.003 0.000 0.205 102 Q C 2.271 178.156 176.000 -0.191 0.000 0.980 102 Q CA 1.355 56.986 55.803 -0.286 0.000 0.862 102 Q CB -0.170 28.409 28.738 -0.266 0.000 0.905 102 Q HN 0.419 nan 8.270 nan 0.000 0.429 103 V N -1.344 118.450 119.914 -0.200 0.000 2.500 103 V HA -0.142 3.980 4.120 0.003 0.000 0.243 103 V C 1.228 177.036 176.094 -0.476 0.000 1.039 103 V CA 1.299 63.398 62.300 -0.335 0.000 1.053 103 V CB -0.389 31.209 31.823 -0.374 0.000 0.695 103 V HN 0.255 nan 8.190 nan 0.000 0.463 104 Y N 0.471 120.731 120.300 -0.067 0.000 2.467 104 Y HA 0.388 4.939 4.550 0.003 0.000 0.250 104 Y C 2.238 178.107 175.900 -0.051 0.000 1.155 104 Y CA 0.286 58.357 58.100 -0.048 0.000 1.249 104 Y CB 0.036 38.474 38.460 -0.036 0.000 1.146 104 Y HN 0.204 nan 8.280 nan 0.000 0.524 105 G N 0.667 109.480 108.800 0.022 0.000 2.491 105 G HA2 -0.357 3.605 3.960 0.003 0.000 0.218 105 G HA3 -0.357 3.605 3.960 0.003 0.000 0.218 105 G C 1.793 176.697 174.900 0.006 0.000 1.180 105 G CA 2.025 47.124 45.100 -0.002 0.000 0.774 105 G HN 0.415 nan 8.290 nan 0.000 0.562 106 T N -1.702 112.849 114.554 -0.005 0.000 2.915 106 T HA -0.074 4.278 4.350 0.003 0.000 0.269 106 T C 2.288 177.003 174.700 0.025 0.000 1.071 106 T CA 1.971 64.075 62.100 0.007 0.000 1.132 106 T CB -0.593 68.275 68.868 -0.001 0.000 0.878 106 T HN 0.196 nan 8.240 nan 0.000 0.479 107 T N 2.252 116.837 114.554 0.050 0.000 2.737 107 T HA 0.159 4.511 4.350 0.003 0.000 0.265 107 T C 1.895 176.635 174.700 0.067 0.000 1.038 107 T CA 0.931 63.083 62.100 0.085 0.000 1.144 107 T CB -0.476 68.504 68.868 0.187 0.000 0.866 107 T HN 0.276 nan 8.240 nan 0.000 0.434 108 L N 0.807 122.069 121.223 0.066 0.000 2.042 108 L HA -0.128 4.214 4.340 0.003 0.000 0.210 108 L C 2.710 179.555 176.870 -0.041 0.000 1.076 108 L CA 1.428 56.281 54.840 0.021 0.000 0.749 108 L CB -0.454 41.616 42.059 0.018 0.000 0.893 108 L HN 0.218 nan 8.230 nan 0.000 0.432 109 K N 0.288 120.650 120.400 -0.063 0.000 1.991 109 K HA -0.239 4.082 4.320 0.003 0.000 0.212 109 K C 2.163 178.644 176.600 -0.197 0.000 1.049 109 K CA 1.568 57.748 56.287 -0.179 0.000 0.932 109 K CB -0.198 32.260 32.500 -0.071 0.000 0.717 109 K HN 0.254 nan 8.250 nan 0.000 0.441 110 A N 1.596 124.406 122.820 -0.016 0.000 1.869 110 A HA -0.203 4.119 4.320 0.003 0.000 0.218 110 A C 2.194 179.808 177.584 0.050 0.000 1.203 110 A CA 1.935 54.008 52.037 0.060 0.000 0.638 110 A CB -0.876 18.161 19.000 0.061 0.000 0.831 110 A HN 0.390 nan 8.150 nan 0.000 0.450 111 L N -0.748 120.494 121.223 0.031 0.000 2.217 111 L HA -0.093 4.249 4.340 0.003 0.000 0.211 111 L C 2.442 179.360 176.870 0.081 0.000 1.107 111 L CA 0.538 55.405 54.840 0.046 0.000 0.783 111 L CB -0.515 41.572 42.059 0.045 0.000 0.919 111 L HN 0.246 nan 8.230 nan 0.000 0.442 112 V N -0.562 119.377 119.914 0.042 0.000 2.358 112 V HA -0.276 3.846 4.120 0.003 0.000 0.246 112 V C 2.566 178.747 176.094 0.146 0.000 1.047 112 V CA 1.620 63.987 62.300 0.112 0.000 1.035 112 V CB -0.672 31.094 31.823 -0.096 0.000 0.658 112 V HN 0.447 nan 8.190 nan 0.000 0.452 113 H N -0.226 118.920 119.070 0.126 0.000 2.387 113 H HA -0.136 4.421 4.556 0.002 0.000 0.299 113 H C 2.311 177.671 175.328 0.054 0.000 1.090 113 H CA 1.849 57.956 56.048 0.098 0.000 1.332 113 H CB -0.069 29.739 29.762 0.077 0.000 1.386 113 H HN 0.589 nan 8.280 nan 0.000 0.516 114 E N 1.167 121.452 120.200 0.142 0.000 2.046 114 E HA -0.107 4.245 4.350 0.003 0.000 0.190 114 E C 1.747 178.320 176.600 -0.045 0.000 0.982 114 E CA 0.727 57.155 56.400 0.048 0.000 0.800 114 E CB 0.240 29.958 29.700 0.031 0.000 0.756 114 E HN 0.346 nan 8.360 nan 0.000 0.449 115 K N -0.936 119.406 120.400 -0.098 0.000 2.167 115 K HA -0.037 4.285 4.320 0.003 0.000 0.203 115 K C 1.504 177.662 176.600 -0.737 0.000 1.052 115 K CA 1.119 57.167 56.287 -0.398 0.000 0.956 115 K CB 0.132 32.336 32.500 -0.493 0.000 0.735 115 K HN 0.171 nan 8.250 nan 0.000 0.451 116 F N -0.784 119.003 119.950 -0.271 0.000 2.549 116 F HA 0.296 4.825 4.527 0.004 0.000 0.275 116 F C 1.154 176.673 175.800 -0.467 0.000 0.990 116 F CA 0.159 57.798 58.000 -0.602 0.000 1.274 116 F CB 0.765 39.042 39.000 -1.204 0.000 1.064 116 F HN 0.095 nan 8.300 nan 0.000 0.715 117 G N -0.049 108.778 108.800 0.045 0.000 2.315 117 G HA2 -0.022 3.940 3.960 0.003 0.000 0.296 117 G HA3 -0.022 3.940 3.960 0.003 0.000 0.296 117 G C -1.917 173.242 174.900 0.432 0.000 1.289 117 G CA -0.943 44.290 45.100 0.220 0.000 0.996 117 G HN -0.040 nan 8.290 nan 0.000 0.487 118 D N 1.055 121.632 120.400 0.295 0.000 2.348 118 D HA 0.549 5.191 4.640 0.003 0.000 0.259 118 D C 0.738 177.223 176.300 0.308 0.000 1.296 118 D CA 1.987 56.103 54.000 0.193 0.000 0.931 118 D CB 0.162 40.981 40.800 0.033 0.000 1.067 118 D HN 1.367 nan 8.370 nan 0.000 0.503 119 G N 2.222 111.266 108.800 0.407 0.000 2.356 119 G HA2 0.362 4.323 3.960 0.003 0.000 0.281 119 G HA3 0.362 4.323 3.960 0.003 0.000 0.281 119 G C -1.135 173.898 174.900 0.222 0.000 1.246 119 G CA -0.260 44.971 45.100 0.219 0.000 0.889 119 G HN 0.580 nan 8.290 nan 0.000 0.486 120 I N -1.930 118.683 120.570 0.072 0.000 2.828 120 I HA 0.744 4.916 4.170 0.003 0.000 0.302 120 I C -0.838 175.282 176.117 0.005 0.000 1.101 120 I CA -1.480 59.842 61.300 0.036 0.000 1.031 120 I CB 2.168 40.166 38.000 -0.004 0.000 1.231 120 I HN 0.323 nan 8.210 nan 0.000 0.427 121 I N 3.360 123.908 120.570 -0.035 0.000 2.379 121 I HA 0.140 4.312 4.170 0.003 0.000 0.290 121 I C 0.924 177.013 176.117 -0.046 0.000 1.063 121 I CA 0.308 61.570 61.300 -0.063 0.000 1.351 121 I CB 0.685 38.629 38.000 -0.093 0.000 1.410 121 I HN 0.772 nan 8.210 nan 0.000 0.505 122 S N 4.915 120.599 115.700 -0.025 0.000 2.552 122 S HA 0.224 4.696 4.470 0.003 0.000 0.289 122 S C 1.050 175.614 174.600 -0.059 0.000 1.304 122 S CA 0.082 58.265 58.200 -0.027 0.000 1.063 122 S CB 0.635 63.839 63.200 0.008 0.000 0.848 122 S HN 0.743 nan 8.310 nan 0.000 0.499 123 A N 5.235 127.933 122.820 -0.203 0.000 2.308 123 A HA 0.302 4.623 4.320 0.003 0.000 0.217 123 A C 1.331 178.750 177.584 -0.275 0.000 1.216 123 A CA -0.150 51.571 52.037 -0.526 0.000 0.864 123 A CB -0.138 18.584 19.000 -0.465 0.000 0.902 123 A HN 0.787 nan 8.150 nan 0.000 0.499 124 I N -1.003 119.541 120.570 -0.044 0.000 3.345 124 I HA 0.076 4.248 4.170 0.003 0.000 0.258 124 I C 0.411 176.598 176.117 0.117 0.000 1.134 124 I CA 0.479 61.797 61.300 0.030 0.000 1.457 124 I CB -0.936 37.063 38.000 -0.002 0.000 1.425 124 I HN 0.259 nan 8.210 nan 0.000 0.461 125 N N 2.225 120.986 118.700 0.102 0.000 2.671 125 N HA 0.059 4.801 4.740 0.003 0.000 0.274 125 N C -1.487 174.147 175.510 0.207 0.000 1.188 125 N CA 0.213 53.332 53.050 0.114 0.000 1.065 125 N CB -0.520 38.004 38.487 0.061 0.000 1.415 125 N HN 0.049 nan 8.380 nan 0.000 0.511 126 F N 2.514 122.466 119.950 0.003 0.000 2.654 126 F HA 0.364 4.895 4.527 0.005 0.000 0.314 126 F C -1.570 174.240 175.800 0.016 0.000 1.116 126 F CA -0.856 57.147 58.000 0.004 0.000 1.017 126 F CB 1.066 40.067 39.000 0.003 0.000 1.285 126 F HN 0.178 nan 8.300 nan 0.000 0.448 127 K N 5.984 125.995 120.400 -0.648 0.000 2.435 127 K HA 0.792 5.114 4.320 0.003 0.000 0.251 127 K C -2.238 173.839 176.600 -0.871 0.000 0.954 127 K CA -1.053 54.914 56.287 -0.533 0.000 0.820 127 K CB 3.197 35.548 32.500 -0.248 0.000 1.292 127 K HN 0.804 nan 8.250 nan 0.000 0.436 128 L N 1.619 122.563 121.223 -0.464 0.000 2.401 128 L HA 0.522 4.863 4.340 0.003 0.000 0.266 128 L C -1.823 174.960 176.870 -0.144 0.000 0.991 128 L CA -0.203 54.451 54.840 -0.310 0.000 0.818 128 L CB 1.883 43.884 42.059 -0.096 0.000 1.321 128 L HN 0.994 nan 8.230 nan 0.000 0.413 129 D N 3.483 123.818 120.400 -0.110 0.000 2.736 129 D HA 0.340 4.982 4.640 0.003 0.000 0.223 129 D C -1.808 174.470 176.300 -0.036 0.000 1.231 129 D CA -0.400 53.564 54.000 -0.060 0.000 0.818 129 D CB 2.509 43.277 40.800 -0.052 0.000 1.587 129 D HN 0.311 nan 8.370 nan 0.000 0.463 130 V N 1.658 121.561 119.914 -0.018 0.000 2.384 130 V HA 0.434 4.556 4.120 0.003 0.000 0.287 130 V C -0.003 176.098 176.094 0.012 0.000 1.020 130 V CA -0.642 61.661 62.300 0.004 0.000 0.850 130 V CB 1.475 33.301 31.823 0.006 0.000 0.987 130 V HN 0.529 nan 8.190 nan 0.000 0.436 131 K N 4.116 124.527 120.400 0.018 0.000 2.376 131 K HA 0.460 4.782 4.320 0.003 0.000 0.257 131 K C -0.465 176.151 176.600 0.026 0.000 0.939 131 K CA -0.804 55.493 56.287 0.018 0.000 0.809 131 K CB 1.578 34.083 32.500 0.009 0.000 1.121 131 K HN 0.642 nan 8.250 nan 0.000 0.425 132 K N 3.952 124.368 120.400 0.027 0.000 2.349 132 K HA 0.155 4.477 4.320 0.003 0.000 0.288 132 K C -0.338 176.274 176.600 0.020 0.000 1.058 132 K CA -0.529 55.775 56.287 0.027 0.000 0.953 132 K CB 0.641 33.159 32.500 0.029 0.000 0.997 132 K HN 0.443 nan 8.250 nan 0.000 0.477 133 V N 0.712 120.637 119.914 0.019 0.000 3.113 133 V HA 0.820 4.941 4.120 0.003 0.000 0.316 133 V C -0.458 175.644 176.094 0.013 0.000 1.125 133 V CA -1.059 61.249 62.300 0.014 0.000 1.026 133 V CB 1.446 33.275 31.823 0.011 0.000 1.080 133 V HN 0.842 nan 8.190 nan 0.000 0.444 134 A N 1.157 123.984 122.820 0.011 0.000 2.354 134 A HA 0.493 4.815 4.320 0.003 0.000 0.269 134 A C -0.079 177.510 177.584 0.009 0.000 1.109 134 A CA -0.149 51.894 52.037 0.010 0.000 0.800 134 A CB 0.216 19.221 19.000 0.008 0.000 1.045 134 A HN 0.983 nan 8.150 nan 0.000 0.489 135 D N 2.456 122.861 120.400 0.009 0.000 2.295 135 D HA 0.297 4.939 4.640 0.003 0.000 0.248 135 D C -1.552 174.752 176.300 0.006 0.000 1.154 135 D CA -1.735 52.269 54.000 0.008 0.000 0.857 135 D CB 1.338 42.143 40.800 0.008 0.000 1.117 135 D HN 0.137 nan 8.370 nan 0.000 0.468 136 P HA -0.151 nan 4.420 nan 0.000 0.218 136 P C 0.201 177.504 177.300 0.005 0.000 1.150 136 P CA 1.202 64.305 63.100 0.004 0.000 0.841 136 P CB 0.364 32.066 31.700 0.004 0.000 0.784 137 E N -1.460 118.743 120.200 0.005 0.000 2.465 137 E HA 0.401 4.753 4.350 0.003 0.000 0.195 137 E C 0.449 177.053 176.600 0.006 0.000 1.028 137 E CA 0.121 56.524 56.400 0.005 0.000 0.899 137 E CB 0.002 29.705 29.700 0.005 0.000 1.032 137 E HN 0.123 nan 8.360 nan 0.000 0.468 138 G N -0.848 107.956 108.800 0.006 0.000 2.770 138 G HA2 0.350 4.312 3.960 0.003 0.000 0.686 138 G HA3 0.350 4.312 3.960 0.003 0.000 0.686 138 G C 0.261 175.166 174.900 0.008 0.000 1.180 138 G CA -0.594 44.510 45.100 0.007 0.000 0.767 138 G HN 0.680 nan 8.290 nan 0.000 0.646 139 G N 0.552 109.357 108.800 0.009 0.000 2.660 139 G HA2 0.309 4.271 3.960 0.003 0.000 0.215 139 G HA3 0.309 4.271 3.960 0.003 0.000 0.215 139 G C -0.300 174.607 174.900 0.012 0.000 1.345 139 G CA 0.535 45.641 45.100 0.011 0.000 0.877 139 G HN 1.586 nan 8.290 nan 0.000 0.549 140 E N -0.152 120.057 120.200 0.015 0.000 2.277 140 E HA 0.695 5.047 4.350 0.003 0.000 0.266 140 E C 0.053 176.664 176.600 0.018 0.000 0.901 140 E CA -0.888 55.522 56.400 0.017 0.000 0.782 140 E CB 1.972 31.685 29.700 0.021 0.000 1.228 140 E HN 0.597 nan 8.360 nan 0.000 0.424 141 R N 0.483 120.994 120.500 0.019 0.000 2.854 141 R HA 0.728 5.069 4.340 0.003 0.000 0.271 141 R C -1.097 175.221 176.300 0.029 0.000 0.996 141 R CA -1.093 55.019 56.100 0.020 0.000 0.961 141 R CB 1.926 32.235 30.300 0.014 0.000 1.182 141 R HN 0.509 nan 8.270 nan 0.000 0.479 142 A N 1.653 124.495 122.820 0.038 0.000 2.271 142 A HA 0.489 4.811 4.320 0.003 0.000 0.317 142 A C -0.549 177.066 177.584 0.051 0.000 1.245 142 A CA -0.601 51.469 52.037 0.055 0.000 0.857 142 A CB 1.008 20.061 19.000 0.089 0.000 1.175 142 A HN 0.384 nan 8.150 nan 0.000 0.512 143 V N 4.820 124.758 119.914 0.041 0.000 2.313 143 V HA 0.297 4.419 4.120 0.003 0.000 0.278 143 V C -0.398 175.716 176.094 0.033 0.000 1.017 143 V CA -0.003 62.315 62.300 0.030 0.000 0.823 143 V CB 0.577 32.408 31.823 0.014 0.000 1.010 143 V HN 0.737 nan 8.190 nan 0.000 0.443 144 I N 4.082 124.682 120.570 0.049 0.000 2.321 144 I HA 0.409 4.581 4.170 0.003 0.000 0.291 144 I C 0.393 176.519 176.117 0.016 0.000 0.998 144 I CA 0.253 61.578 61.300 0.042 0.000 1.227 144 I CB 1.835 39.893 38.000 0.097 0.000 1.368 144 I HN 0.469 nan 8.210 nan 0.000 0.466 145 T N 7.443 121.985 114.554 -0.020 0.000 2.770 145 T HA 0.554 4.906 4.350 0.003 0.000 0.283 145 T C -0.237 174.409 174.700 -0.090 0.000 0.988 145 T CA -0.487 61.588 62.100 -0.042 0.000 0.957 145 T CB 0.669 69.505 68.868 -0.054 0.000 0.930 145 T HN 0.252 nan 8.240 nan 0.000 0.443 146 L N 3.620 124.812 121.223 -0.052 0.000 2.265 146 L HA 0.505 4.847 4.340 0.003 0.000 0.289 146 L C -0.070 176.732 176.870 -0.113 0.000 1.033 146 L CA -0.756 54.045 54.840 -0.064 0.000 0.814 146 L CB 0.873 43.050 42.059 0.197 0.000 1.203 146 L HN 0.528 nan 8.230 nan 0.000 0.423 147 D N 3.255 123.436 120.400 -0.365 0.000 2.438 147 D HA 0.453 5.095 4.640 0.003 0.000 0.257 147 D C -0.212 176.014 176.300 -0.122 0.000 1.148 147 D CA -0.168 53.709 54.000 -0.204 0.000 0.902 147 D CB 1.476 42.154 40.800 -0.204 0.000 1.062 147 D HN 0.576 nan 8.370 nan 0.000 0.518 148 G N 1.956 110.810 108.800 0.090 0.000 2.452 148 G HA2 0.417 4.379 3.960 0.003 0.000 0.324 148 G HA3 0.417 4.379 3.960 0.003 0.000 0.324 148 G C -0.441 174.503 174.900 0.073 0.000 1.214 148 G CA -0.811 44.410 45.100 0.201 0.000 0.947 148 G HN 0.241 nan 8.290 nan 0.000 0.478 149 K N 0.802 121.245 120.400 0.072 0.000 2.451 149 K HA 0.118 4.439 4.320 0.003 0.000 0.280 149 K C -0.503 176.112 176.600 0.024 0.000 1.020 149 K CA -0.441 55.875 56.287 0.047 0.000 1.008 149 K CB 0.054 32.577 32.500 0.038 0.000 0.917 149 K HN 0.432 nan 8.250 nan 0.000 0.478 150 Y N 5.535 125.766 120.300 -0.115 0.000 2.465 150 Y HA 0.248 4.799 4.550 0.002 0.000 0.331 150 Y C -0.873 175.006 175.900 -0.036 0.000 1.102 150 Y CA -0.247 57.762 58.100 -0.152 0.000 1.358 150 Y CB 0.215 38.575 38.460 -0.167 0.000 1.213 150 Y HN 0.450 nan 8.280 nan 0.000 0.525 151 L N 10.078 130.995 121.223 -0.509 0.000 2.295 151 L HA 0.443 4.785 4.340 0.003 0.000 0.281 151 L C -2.310 174.109 176.870 -0.751 0.000 1.018 151 L CA -2.178 52.355 54.840 -0.512 0.000 0.841 151 L CB 1.145 43.067 42.059 -0.227 0.000 1.218 151 L HN 0.537 nan 8.230 nan 0.000 0.424 152 P HA 0.109 nan 4.420 nan 0.000 0.275 152 P C -0.430 176.777 177.300 -0.155 0.000 1.228 152 P CA -0.215 62.604 63.100 -0.469 0.000 0.786 152 P CB 0.863 32.445 31.700 -0.197 0.000 0.927 153 T N 3.292 117.828 114.554 -0.030 0.000 2.832 153 T HA 0.278 4.629 4.350 0.003 0.000 0.296 153 T C 0.192 174.920 174.700 0.047 0.000 0.968 153 T CA -0.277 61.836 62.100 0.022 0.000 1.107 153 T CB 0.406 69.305 68.868 0.052 0.000 0.916 153 T HN 0.274 nan 8.240 nan 0.000 0.517 154 K N 3.113 123.550 120.400 0.061 0.000 2.397 154 K HA 0.446 4.768 4.320 0.003 0.000 0.253 154 K C -2.437 174.232 176.600 0.115 0.000 0.932 154 K CA -1.906 54.425 56.287 0.074 0.000 0.795 154 K CB 1.395 33.932 32.500 0.061 0.000 1.159 154 K HN 0.384 nan 8.250 nan 0.000 0.424 155 P HA -0.113 nan 4.420 nan 0.000 0.269 155 P C -0.816 176.565 177.300 0.135 0.000 1.185 155 P CA 0.391 63.511 63.100 0.034 0.000 0.769 155 P CB 0.157 31.846 31.700 -0.019 0.000 0.809 156 F N 0.000 119.949 119.950 -0.001 0.000 2.286 156 F HA 0.000 4.528 4.527 0.002 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574