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 3mkb_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHWTQEERDE IVKTFFSANS SAIGTKALER MFVVFPWTNA YFAKXXXFSA DATA SEQUENCE SIHAAIVVGA LQDAVKHEDD VKAEFVNISK AHADKLHIDP GSFHLLTDSF DATA SEQUENCE IVELAHLKKV AFTPFVFAVW IKFFQVVIDA ISSQYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.690 176.094 -0.673 0.000 1.182 1 V CA 0.000 61.962 62.300 -0.564 0.000 1.235 1 V CB 0.000 31.477 31.823 -0.577 0.000 1.184 2 H N 4.900 123.731 119.070 -0.398 0.000 2.467 2 H HA 0.628 4.995 4.556 -0.316 0.000 0.331 2 H C -1.180 173.897 175.328 -0.419 0.000 1.120 2 H CA -0.031 55.849 56.048 -0.280 0.000 1.270 2 H CB 1.306 30.985 29.762 -0.139 0.000 1.466 2 H HN 0.674 nan 8.280 nan 0.000 0.504 3 W N 1.533 122.878 121.300 0.074 0.000 2.702 3 W HA 0.297 4.766 4.660 -0.318 0.000 0.331 3 W C -0.055 176.458 176.519 -0.011 0.000 1.049 3 W CA -0.950 56.393 57.345 -0.003 0.000 1.230 3 W CB 1.509 30.946 29.460 -0.039 0.000 1.408 3 W HN 0.555 nan 8.180 nan 0.000 0.492 4 T N -0.929 113.754 114.554 0.215 0.000 2.868 4 T HA 0.039 4.199 4.350 -0.316 0.000 0.292 4 T C 1.074 175.831 174.700 0.095 0.000 1.028 4 T CA -0.385 61.788 62.100 0.122 0.000 1.059 4 T CB 1.240 70.163 68.868 0.093 0.000 0.991 4 T HN 0.477 nan 8.240 nan 0.000 0.531 5 Q N 0.553 120.383 119.800 0.050 0.000 2.124 5 Q HA -0.157 3.993 4.340 -0.316 0.000 0.202 5 Q C 2.097 178.091 176.000 -0.011 0.000 0.977 5 Q CA 1.832 57.641 55.803 0.009 0.000 0.850 5 Q CB -0.394 28.346 28.738 0.003 0.000 0.901 5 Q HN 0.988 nan 8.270 nan 0.000 0.429 6 E N 1.150 121.360 120.200 0.018 0.000 2.110 6 E HA -0.199 3.961 4.350 -0.316 0.000 0.193 6 E C 1.503 178.069 176.600 -0.057 0.000 0.988 6 E CA 0.934 57.340 56.400 0.010 0.000 0.804 6 E CB 0.171 29.921 29.700 0.084 0.000 0.745 6 E HN 0.437 nan 8.360 nan 0.000 0.458 7 E N 0.257 120.425 120.200 -0.053 0.000 2.031 7 E HA -0.178 3.982 4.350 -0.316 0.000 0.193 7 E C 2.330 178.774 176.600 -0.259 0.000 0.994 7 E CA 1.129 57.458 56.400 -0.118 0.000 0.800 7 E CB -0.049 29.726 29.700 0.125 0.000 0.752 7 E HN 0.202 nan 8.360 nan 0.000 0.447 8 R N 0.608 120.978 120.500 -0.217 0.000 2.091 8 R HA -0.182 3.968 4.340 -0.316 0.000 0.238 8 R C 2.114 178.247 176.300 -0.279 0.000 1.136 8 R CA 1.758 57.654 56.100 -0.340 0.000 0.959 8 R CB -0.279 29.876 30.300 -0.242 0.000 0.856 8 R HN 0.192 nan 8.270 nan 0.000 0.437 9 D N 0.305 120.601 120.400 -0.174 0.000 2.149 9 D HA -0.172 4.278 4.640 -0.316 0.000 0.201 9 D C 1.896 178.133 176.300 -0.105 0.000 0.972 9 D CA 1.035 54.963 54.000 -0.120 0.000 0.835 9 D CB 0.128 40.889 40.800 -0.066 0.000 0.966 9 D HN 0.137 nan 8.370 nan 0.000 0.476 10 E N 0.414 120.532 120.200 -0.137 0.000 2.051 10 E HA -0.154 4.006 4.350 -0.316 0.000 0.192 10 E C 2.005 178.539 176.600 -0.110 0.000 0.991 10 E CA 1.418 57.766 56.400 -0.087 0.000 0.799 10 E CB -0.484 29.128 29.700 -0.147 0.000 0.748 10 E HN 0.488 nan 8.360 nan 0.000 0.449 11 I N -0.045 120.263 120.570 -0.437 0.000 2.179 11 I HA -0.242 3.739 4.170 -0.316 0.000 0.242 11 I C 2.336 178.397 176.117 -0.093 0.000 1.088 11 I CA 1.019 61.988 61.300 -0.552 0.000 1.357 11 I CB -0.356 36.971 38.000 -1.121 0.000 1.051 11 I HN 0.047 nan 8.210 nan 0.000 0.409 12 V N 0.730 120.546 119.914 -0.164 0.000 2.358 12 V HA -0.199 3.731 4.120 -0.316 0.000 0.246 12 V C 2.508 178.662 176.094 0.099 0.000 1.047 12 V CA 1.552 63.815 62.300 -0.062 0.000 1.035 12 V CB -0.689 31.047 31.823 -0.146 0.000 0.658 12 V HN 0.330 nan 8.190 nan 0.000 0.452 13 K N 0.135 120.582 120.400 0.079 0.000 2.097 13 K HA -0.109 4.021 4.320 -0.316 0.000 0.206 13 K C 2.223 178.964 176.600 0.236 0.000 1.049 13 K CA 1.723 58.102 56.287 0.153 0.000 0.933 13 K CB -0.918 31.640 32.500 0.096 0.000 0.717 13 K HN 0.491 nan 8.250 nan 0.000 0.442 14 T N 1.197 115.899 114.554 0.247 0.000 2.652 14 T HA -0.102 4.058 4.350 -0.316 0.000 0.267 14 T C 1.776 176.547 174.700 0.117 0.000 1.039 14 T CA 1.304 63.538 62.100 0.223 0.000 1.153 14 T CB -0.336 68.773 68.868 0.403 0.000 0.863 14 T HN 0.068 nan 8.240 nan 0.000 0.428 15 F N 0.303 120.350 119.950 0.161 0.000 2.293 15 F HA 0.092 4.428 4.527 -0.318 0.000 0.300 15 F C 1.895 177.769 175.800 0.123 0.000 1.086 15 F CA 0.412 58.485 58.000 0.121 0.000 1.375 15 F CB -0.516 38.534 39.000 0.083 0.000 1.045 15 F HN 0.102 nan 8.300 nan 0.000 0.516 16 F N -0.113 119.927 119.950 0.150 0.000 2.146 16 F HA -0.173 4.164 4.527 -0.316 0.000 0.298 16 F C 2.187 178.015 175.800 0.045 0.000 1.096 16 F CA 1.857 59.906 58.000 0.082 0.000 1.275 16 F CB -0.331 38.699 39.000 0.051 0.000 1.008 16 F HN -0.203 nan 8.300 nan 0.000 0.480 17 S N -0.780 114.903 115.700 -0.030 0.000 2.593 17 S HA 0.478 4.758 4.470 -0.316 0.000 0.235 17 S C 0.687 175.233 174.600 -0.091 0.000 1.059 17 S CA 0.064 58.185 58.200 -0.131 0.000 0.953 17 S CB -0.049 63.168 63.200 0.028 0.000 0.897 17 S HN 0.358 nan 8.310 nan 0.000 0.507 18 A N 2.358 125.138 122.820 -0.067 0.000 2.366 18 A HA 0.442 4.572 4.320 -0.316 0.000 0.249 18 A C 0.269 177.781 177.584 -0.121 0.000 1.084 18 A CA -0.268 51.709 52.037 -0.100 0.000 0.794 18 A CB -0.023 18.901 19.000 -0.127 0.000 1.034 18 A HN 0.225 nan 8.150 nan 0.000 0.491 19 N N 1.118 119.751 118.700 -0.112 0.000 2.968 19 N HA 0.097 4.647 4.740 -0.316 0.000 0.271 19 N C 0.667 176.111 175.510 -0.109 0.000 1.174 19 N CA 0.265 53.256 53.050 -0.098 0.000 1.096 19 N CB -0.076 38.359 38.487 -0.086 0.000 1.403 19 N HN 0.447 nan 8.380 nan 0.000 0.522 20 S N 0.252 115.880 115.700 -0.121 0.000 2.399 20 S HA -0.096 4.185 4.470 -0.316 0.000 0.231 20 S C 1.822 176.423 174.600 0.002 0.000 1.022 20 S CA 0.858 58.987 58.200 -0.117 0.000 0.983 20 S CB 0.093 63.161 63.200 -0.219 0.000 0.803 20 S HN 0.533 nan 8.310 nan 0.000 0.480 21 S N 1.583 117.286 115.700 0.006 0.000 2.368 21 S HA -0.016 4.265 4.470 -0.316 0.000 0.224 21 S C 2.289 176.864 174.600 -0.041 0.000 1.029 21 S CA 0.947 59.156 58.200 0.016 0.000 0.988 21 S CB -0.444 62.761 63.200 0.009 0.000 0.838 21 S HN 0.619 nan 8.310 nan 0.000 0.462 22 A N 1.577 124.355 122.820 -0.069 0.000 1.877 22 A HA -0.051 4.079 4.320 -0.316 0.000 0.216 22 A C 2.038 179.533 177.584 -0.149 0.000 1.186 22 A CA 1.215 53.192 52.037 -0.100 0.000 0.620 22 A CB -0.786 18.158 19.000 -0.092 0.000 0.822 22 A HN 0.473 nan 8.150 nan 0.000 0.443 23 I N -0.117 120.356 120.570 -0.162 0.000 2.118 23 I HA -0.294 3.687 4.170 -0.316 0.000 0.241 23 I C 2.724 178.583 176.117 -0.429 0.000 1.070 23 I CA 1.439 62.589 61.300 -0.251 0.000 1.327 23 I CB -0.790 37.092 38.000 -0.198 0.000 1.034 23 I HN 0.399 nan 8.210 nan 0.000 0.405 24 G N -0.114 108.496 108.800 -0.316 0.000 2.442 24 G HA2 -0.231 3.539 3.960 -0.316 0.000 0.219 24 G HA3 -0.231 3.539 3.960 -0.316 0.000 0.219 24 G C 1.640 176.354 174.900 -0.310 0.000 1.141 24 G CA 1.455 46.328 45.100 -0.379 0.000 0.763 24 G HN 0.318 nan 8.290 nan 0.000 0.554 25 T N 0.972 115.406 114.554 -0.200 0.000 2.674 25 T HA -0.088 4.072 4.350 -0.316 0.000 0.265 25 T C 2.366 176.923 174.700 -0.238 0.000 1.039 25 T CA 1.573 63.567 62.100 -0.176 0.000 1.150 25 T CB -0.198 68.594 68.868 -0.127 0.000 0.864 25 T HN 0.347 nan 8.240 nan 0.000 0.427 26 K N 1.312 121.562 120.400 -0.251 0.000 2.097 26 K HA 0.027 4.158 4.320 -0.316 0.000 0.206 26 K C 2.664 179.062 176.600 -0.338 0.000 1.049 26 K CA 1.177 57.311 56.287 -0.254 0.000 0.933 26 K CB -0.307 32.061 32.500 -0.219 0.000 0.717 26 K HN 0.281 nan 8.250 nan 0.000 0.442 27 A N 1.889 124.419 122.820 -0.483 0.000 1.877 27 A HA -0.151 3.980 4.320 -0.316 0.000 0.216 27 A C 2.125 179.444 177.584 -0.442 0.000 1.186 27 A CA 1.068 52.776 52.037 -0.548 0.000 0.620 27 A CB -0.635 17.753 19.000 -1.020 0.000 0.822 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 L N -0.283 120.668 121.223 -0.454 0.000 2.012 28 L HA -0.232 3.918 4.340 -0.316 0.000 0.210 28 L C 2.510 178.851 176.870 -0.882 0.000 1.073 28 L CA 2.456 56.941 54.840 -0.592 0.000 0.748 28 L CB -0.834 40.959 42.059 -0.442 0.000 0.891 28 L HN 0.561 nan 8.230 nan 0.000 0.431 29 E N -0.746 119.138 120.200 -0.525 0.000 2.077 29 E HA -0.282 3.878 4.350 -0.316 0.000 0.193 29 E C 2.212 178.662 176.600 -0.249 0.000 0.989 29 E CA 1.218 57.432 56.400 -0.311 0.000 0.800 29 E CB -0.118 29.492 29.700 -0.149 0.000 0.746 29 E HN 0.362 nan 8.360 nan 0.000 0.452 30 R N 0.805 121.142 120.500 -0.273 0.000 2.073 30 R HA -0.150 4.000 4.340 -0.316 0.000 0.234 30 R C 2.409 178.570 176.300 -0.232 0.000 1.134 30 R CA 1.598 57.559 56.100 -0.233 0.000 0.952 30 R CB -0.215 29.938 30.300 -0.244 0.000 0.850 30 R HN 0.198 nan 8.270 nan 0.000 0.433 31 M N 0.029 119.476 119.600 -0.256 0.000 2.149 31 M HA -0.171 4.119 4.480 -0.316 0.000 0.261 31 M C 1.265 177.537 176.300 -0.046 0.000 1.064 31 M CA 1.642 56.876 55.300 -0.110 0.000 1.102 31 M CB -0.090 32.442 32.600 -0.113 0.000 1.369 31 M HN 0.134 nan 8.290 nan 0.000 0.408 32 F N -0.238 119.653 119.950 -0.098 0.000 2.216 32 F HA -0.141 4.385 4.527 -0.001 0.000 0.300 32 F C 2.309 178.024 175.800 -0.141 0.000 1.085 32 F CA 0.953 58.890 58.000 -0.104 0.000 1.326 32 F CB -1.423 37.537 39.000 -0.067 0.000 1.027 32 F HN 0.016 nan 8.300 nan 0.000 0.497 33 V N -1.283 118.636 119.914 0.009 0.000 2.426 33 V HA -0.116 3.814 4.120 -0.316 0.000 0.242 33 V C 2.251 178.227 176.094 -0.195 0.000 1.036 33 V CA 0.924 63.183 62.300 -0.069 0.000 1.044 33 V CB -0.353 31.424 31.823 -0.076 0.000 0.688 33 V HN 0.083 nan 8.190 nan 0.000 0.462 34 V N -0.878 118.820 119.914 -0.359 0.000 2.453 34 V HA -0.047 3.883 4.120 -0.316 0.000 0.247 34 V C 0.828 176.344 176.094 -0.963 0.000 1.048 34 V CA 1.512 63.392 62.300 -0.699 0.000 1.049 34 V CB -0.494 30.778 31.823 -0.918 0.000 0.672 34 V HN 0.519 nan 8.190 nan 0.000 0.457 35 F N -0.668 119.074 119.950 -0.348 0.000 2.531 35 F HA 0.397 4.722 4.527 -0.337 0.000 0.333 35 F C -1.944 173.372 175.800 -0.806 0.000 1.292 35 F CA -1.745 55.723 58.000 -0.887 0.000 1.184 35 F CB 0.856 39.201 39.000 -1.092 0.000 1.426 35 F HN 0.034 nan 8.300 nan 0.000 0.559 36 P HA -0.177 nan 4.420 nan 0.000 0.219 36 P C 1.373 178.676 177.300 0.005 0.000 1.146 36 P CA 1.444 64.516 63.100 -0.046 0.000 0.808 36 P CB -0.091 31.640 31.700 0.052 0.000 0.779 37 W N -0.249 121.124 121.300 0.121 0.000 2.525 37 W HA -0.075 4.399 4.660 -0.311 0.000 0.259 37 W C 1.484 178.049 176.519 0.078 0.000 1.253 37 W CA 1.429 58.808 57.345 0.056 0.000 1.262 37 W CB -2.426 27.063 29.460 0.049 0.000 1.122 37 W HN -0.073 nan 8.180 nan 0.000 0.607 38 T N -2.232 112.227 114.554 -0.159 0.000 3.035 38 T HA -0.119 4.042 4.350 -0.316 0.000 0.268 38 T C 1.377 176.288 174.700 0.351 0.000 1.109 38 T CA 1.304 63.506 62.100 0.171 0.000 1.119 38 T CB -0.865 68.092 68.868 0.150 0.000 0.900 38 T HN 0.521 nan 8.240 nan 0.000 0.503 39 N N 0.670 119.414 118.700 0.072 0.000 2.550 39 N HA 0.151 4.701 4.740 -0.316 0.000 0.186 39 N C 1.970 177.385 175.510 -0.159 0.000 1.110 39 N CA 0.426 53.336 53.050 -0.233 0.000 0.912 39 N CB -0.296 37.825 38.487 -0.610 0.000 0.968 39 N HN 0.552 nan 8.380 nan 0.000 0.448 40 A N -0.182 122.523 122.820 -0.193 0.000 2.019 40 A HA -0.141 3.990 4.320 -0.316 0.000 0.219 40 A C 1.165 178.463 177.584 -0.477 0.000 1.164 40 A CA 1.000 52.821 52.037 -0.360 0.000 0.644 40 A CB -0.607 18.118 19.000 -0.457 0.000 0.805 40 A HN 0.470 nan 8.150 nan 0.000 0.449 41 Y N -2.146 117.961 120.300 -0.322 0.000 2.544 41 Y HA 0.101 4.468 4.550 -0.305 0.000 0.286 41 Y C 1.182 176.581 175.900 -0.835 0.000 1.141 41 Y CA 0.461 58.195 58.100 -0.611 0.000 1.299 41 Y CB -0.209 37.739 38.460 -0.854 0.000 1.030 41 Y HN 0.352 nan 8.280 nan 0.000 0.543 42 F N -1.909 117.900 119.950 -0.234 0.000 2.678 42 F HA 0.367 4.616 4.527 -0.463 0.000 0.305 42 F C 2.028 177.534 175.800 -0.489 0.000 1.090 42 F CA 0.127 57.815 58.000 -0.521 0.000 1.272 42 F CB -0.377 37.967 39.000 -1.093 0.000 1.060 42 F HN -0.045 nan 8.300 nan 0.000 0.576 43 A N 0.478 123.162 122.820 -0.226 0.000 1.972 43 A HA -0.089 4.042 4.320 -0.316 0.000 0.219 43 A C 1.619 179.149 177.584 -0.091 0.000 1.169 43 A CA 0.835 52.781 52.037 -0.152 0.000 0.635 43 A CB -0.382 18.534 19.000 -0.140 0.000 0.810 43 A HN 0.186 nan 8.150 nan 0.000 0.446 49 S N 4.769 119.971 115.700 -0.829 0.000 2.552 49 S HA 0.699 4.980 4.470 -0.316 0.000 0.314 49 S C 0.686 174.688 174.600 -0.997 0.000 1.099 49 S CA 0.075 57.819 58.200 -0.760 0.000 1.070 49 S CB 1.533 64.553 63.200 -0.301 0.000 0.998 49 S HN 1.289 nan 8.310 nan 0.000 0.474 50 A N 4.016 126.334 122.820 -0.837 0.000 1.948 50 A HA -0.068 4.063 4.320 -0.316 0.000 0.220 50 A C 2.431 179.901 177.584 -0.189 0.000 1.177 50 A CA 2.399 54.214 52.037 -0.371 0.000 0.636 50 A CB -1.275 17.643 19.000 -0.137 0.000 0.815 50 A HN 0.993 nan 8.150 nan 0.000 0.449 51 S N -0.355 115.233 115.700 -0.186 0.000 2.356 51 S HA -0.128 4.152 4.470 -0.316 0.000 0.223 51 S C 1.931 176.489 174.600 -0.069 0.000 1.032 51 S CA 1.440 59.575 58.200 -0.108 0.000 1.005 51 S CB -0.466 62.673 63.200 -0.101 0.000 0.867 51 S HN 0.419 nan 8.310 nan 0.000 0.449 52 I N 1.235 121.751 120.570 -0.090 0.000 2.264 52 I HA -0.140 3.840 4.170 -0.316 0.000 0.248 52 I C 2.401 178.539 176.117 0.034 0.000 1.111 52 I CA 1.899 63.183 61.300 -0.027 0.000 1.382 52 I CB -1.780 36.206 38.000 -0.023 0.000 1.060 52 I HN 0.511 nan 8.210 nan 0.000 0.418 53 H N 1.308 120.367 119.070 -0.019 0.000 2.395 53 H HA 0.038 4.423 4.556 -0.285 0.000 0.299 53 H C 2.237 177.628 175.328 0.104 0.000 1.070 53 H CA 1.596 57.705 56.048 0.102 0.000 1.356 53 H CB 0.201 30.067 29.762 0.173 0.000 1.401 53 H HN 0.255 nan 8.280 nan 0.000 0.524 54 A N 0.745 123.621 122.820 0.093 0.000 1.940 54 A HA -0.116 4.014 4.320 -0.316 0.000 0.219 54 A C 2.549 180.179 177.584 0.077 0.000 1.176 54 A CA 1.539 53.632 52.037 0.092 0.000 0.631 54 A CB -1.245 17.775 19.000 0.034 0.000 0.814 54 A HN 0.601 nan 8.150 nan 0.000 0.446 55 A N 0.303 123.141 122.820 0.031 0.000 1.933 55 A HA -0.094 4.037 4.320 -0.316 0.000 0.218 55 A C 2.090 179.689 177.584 0.026 0.000 1.175 55 A CA 1.513 53.571 52.037 0.035 0.000 0.628 55 A CB -0.613 18.397 19.000 0.016 0.000 0.814 55 A HN 0.549 nan 8.150 nan 0.000 0.444 56 I N -0.403 120.146 120.570 -0.035 0.000 2.113 56 I HA -0.207 3.774 4.170 -0.316 0.000 0.238 56 I C 2.332 178.443 176.117 -0.009 0.000 1.070 56 I CA 1.391 62.656 61.300 -0.058 0.000 1.332 56 I CB -1.022 36.880 38.000 -0.163 0.000 1.044 56 I HN 0.133 nan 8.210 nan 0.000 0.402 57 V N 0.990 120.901 119.914 -0.005 0.000 2.287 57 V HA -0.239 3.691 4.120 -0.316 0.000 0.248 57 V C 2.591 178.802 176.094 0.195 0.000 1.053 57 V CA 1.662 64.040 62.300 0.130 0.000 1.027 57 V CB -0.585 31.388 31.823 0.251 0.000 0.646 57 V HN 0.253 nan 8.190 nan 0.000 0.447 58 V N 0.845 120.900 119.914 0.236 0.000 2.343 58 V HA -0.193 3.737 4.120 -0.316 0.000 0.247 58 V C 2.626 178.873 176.094 0.255 0.000 1.051 58 V CA 2.159 64.647 62.300 0.312 0.000 1.036 58 V CB -1.362 30.632 31.823 0.285 0.000 0.654 58 V HN 0.628 nan 8.190 nan 0.000 0.451 59 G N -0.315 108.576 108.800 0.152 0.000 2.446 59 G HA2 -0.272 3.499 3.960 -0.316 0.000 0.217 59 G HA3 -0.272 3.499 3.960 -0.316 0.000 0.217 59 G C 1.782 176.734 174.900 0.087 0.000 1.168 59 G CA 1.139 46.301 45.100 0.103 0.000 0.771 59 G HN 0.619 nan 8.290 nan 0.000 0.551 60 A N 0.473 123.333 122.820 0.067 0.000 1.902 60 A HA 0.082 4.213 4.320 -0.316 0.000 0.217 60 A C 2.467 180.202 177.584 0.251 0.000 1.181 60 A CA 1.351 53.412 52.037 0.039 0.000 0.623 60 A CB -0.392 18.554 19.000 -0.091 0.000 0.818 60 A HN 0.369 nan 8.150 nan 0.000 0.443 61 L N -0.876 120.498 121.223 0.251 0.000 2.017 61 L HA -0.250 3.900 4.340 -0.316 0.000 0.208 61 L C 2.925 179.765 176.870 -0.050 0.000 1.073 61 L CA 1.530 56.502 54.840 0.220 0.000 0.745 61 L CB -0.690 41.590 42.059 0.367 0.000 0.894 61 L HN 0.477 nan 8.230 nan 0.000 0.432 62 Q N -0.278 119.495 119.800 -0.046 0.000 2.135 62 Q HA -0.274 3.876 4.340 -0.316 0.000 0.204 62 Q C 1.794 177.774 176.000 -0.034 0.000 0.981 62 Q CA 1.993 57.714 55.803 -0.136 0.000 0.856 62 Q CB -0.229 28.557 28.738 0.079 0.000 0.902 62 Q HN 0.480 nan 8.270 nan 0.000 0.425 63 D N 0.183 120.632 120.400 0.082 0.000 2.117 63 D HA -0.130 4.321 4.640 -0.316 0.000 0.197 63 D C 1.710 178.161 176.300 0.252 0.000 0.987 63 D CA 1.432 55.533 54.000 0.168 0.000 0.829 63 D CB 0.007 40.877 40.800 0.117 0.000 0.961 63 D HN 0.230 nan 8.370 nan 0.000 0.460 64 A N -0.242 122.736 122.820 0.264 0.000 1.930 64 A HA -0.072 4.058 4.320 -0.316 0.000 0.217 64 A C 2.510 180.135 177.584 0.068 0.000 1.175 64 A CA 1.427 53.574 52.037 0.183 0.000 0.627 64 A CB -0.737 18.294 19.000 0.051 0.000 0.815 64 A HN 0.199 nan 8.150 nan 0.000 0.443 65 V N 0.035 119.893 119.914 -0.093 0.000 2.287 65 V HA -0.259 3.672 4.120 -0.316 0.000 0.248 65 V C 2.381 178.329 176.094 -0.244 0.000 1.053 65 V CA 2.420 64.525 62.300 -0.326 0.000 1.027 65 V CB -0.640 30.829 31.823 -0.590 0.000 0.646 65 V HN 0.482 nan 8.190 nan 0.000 0.447 66 K N -0.983 119.314 120.400 -0.171 0.000 2.515 66 K HA -0.052 4.078 4.320 -0.316 0.000 0.196 66 K C 0.790 177.075 176.600 -0.525 0.000 1.038 66 K CA 0.823 56.929 56.287 -0.301 0.000 0.967 66 K CB -0.086 32.251 32.500 -0.271 0.000 0.780 66 K HN 0.613 nan 8.250 nan 0.000 0.483 67 H N -1.657 117.369 119.070 -0.074 0.000 3.074 67 H HA 0.066 4.432 4.556 -0.317 0.000 0.227 67 H C 0.158 175.458 175.328 -0.047 0.000 1.365 67 H CA -0.185 55.839 56.048 -0.040 0.000 1.078 67 H CB 0.826 30.593 29.762 0.010 0.000 2.347 67 H HN 0.016 nan 8.280 nan 0.000 0.567 68 E N 1.035 121.187 120.200 -0.079 0.000 2.253 68 E HA -0.165 3.996 4.350 -0.316 0.000 0.202 68 E C 1.125 177.812 176.600 0.145 0.000 1.014 68 E CA 1.355 57.648 56.400 -0.178 0.000 0.823 68 E CB 0.194 29.484 29.700 -0.684 0.000 0.736 68 E HN 0.544 nan 8.360 nan 0.000 0.478 69 D N -0.568 119.921 120.400 0.148 0.000 2.354 69 D HA -0.026 4.424 4.640 -0.316 0.000 0.209 69 D C -0.132 176.251 176.300 0.138 0.000 1.015 69 D CA 0.430 54.558 54.000 0.213 0.000 0.867 69 D CB 0.322 41.220 40.800 0.164 0.000 0.933 69 D HN 0.166 nan 8.370 nan 0.000 0.520 70 D N 0.628 121.102 120.400 0.124 0.000 2.819 70 D HA 0.074 4.525 4.640 -0.316 0.000 0.326 70 D C 1.688 178.021 176.300 0.055 0.000 1.408 70 D CA -0.091 53.954 54.000 0.074 0.000 0.811 70 D CB 1.317 42.152 40.800 0.058 0.000 1.148 70 D HN -0.097 nan 8.370 nan 0.000 0.457 71 V N 0.531 120.472 119.914 0.045 0.000 2.295 71 V HA -0.294 3.636 4.120 -0.316 0.000 0.246 71 V C 2.590 178.674 176.094 -0.016 0.000 1.049 71 V CA 1.675 63.967 62.300 -0.014 0.000 1.024 71 V CB -0.247 31.472 31.823 -0.173 0.000 0.648 71 V HN 0.151 nan 8.190 nan 0.000 0.447 72 K N 1.088 121.462 120.400 -0.043 0.000 2.032 72 K HA -0.266 3.864 4.320 -0.316 0.000 0.218 72 K C 2.096 178.729 176.600 0.055 0.000 1.054 72 K CA 2.191 58.469 56.287 -0.015 0.000 0.941 72 K CB -0.848 31.640 32.500 -0.020 0.000 0.720 72 K HN 0.401 nan 8.250 nan 0.000 0.449 73 A N 0.755 123.597 122.820 0.036 0.000 2.032 73 A HA -0.188 3.943 4.320 -0.316 0.000 0.221 73 A C 1.619 179.225 177.584 0.035 0.000 1.165 73 A CA 1.988 54.042 52.037 0.029 0.000 0.645 73 A CB -0.486 18.516 19.000 0.003 0.000 0.807 73 A HN 0.507 nan 8.150 nan 0.000 0.453 74 E N -1.718 118.530 120.200 0.080 0.000 2.474 74 E HA 0.071 4.231 4.350 -0.316 0.000 0.194 74 E C 0.574 177.246 176.600 0.120 0.000 1.041 74 E CA 0.249 56.689 56.400 0.066 0.000 0.874 74 E CB -0.130 29.593 29.700 0.039 0.000 0.914 74 E HN 0.783 nan 8.360 nan 0.000 0.498 75 F N 0.429 120.344 119.950 -0.057 0.000 2.695 75 F HA 0.019 4.354 4.527 -0.319 0.000 0.303 75 F C 1.886 177.667 175.800 -0.033 0.000 1.091 75 F CA -0.294 57.674 58.000 -0.054 0.000 1.300 75 F CB 0.409 39.359 39.000 -0.083 0.000 1.071 75 F HN -0.192 nan 8.300 nan 0.000 0.578 76 V N 0.600 120.569 119.914 0.091 0.000 2.231 76 V HA -0.389 3.541 4.120 -0.316 0.000 0.248 76 V C 1.595 177.705 176.094 0.027 0.000 1.054 76 V CA 2.687 65.020 62.300 0.056 0.000 1.015 76 V CB -0.931 30.916 31.823 0.039 0.000 0.638 76 V HN 0.413 nan 8.190 nan 0.000 0.444 77 N N 0.126 118.821 118.700 -0.008 0.000 2.270 77 N HA -0.036 4.514 4.740 -0.316 0.000 0.181 77 N C 1.775 177.277 175.510 -0.014 0.000 1.016 77 N CA 1.200 54.239 53.050 -0.018 0.000 0.870 77 N CB -0.299 38.166 38.487 -0.035 0.000 0.979 77 N HN 0.427 nan 8.380 nan 0.000 0.431 78 I N 0.116 120.653 120.570 -0.054 0.000 2.179 78 I HA -0.273 3.707 4.170 -0.316 0.000 0.242 78 I C 2.527 178.738 176.117 0.157 0.000 1.088 78 I CA 0.982 62.272 61.300 -0.017 0.000 1.357 78 I CB -0.272 37.542 38.000 -0.310 0.000 1.051 78 I HN 0.186 nan 8.210 nan 0.000 0.409 79 S N 0.645 116.406 115.700 0.102 0.000 2.355 79 S HA -0.191 4.090 4.470 -0.316 0.000 0.222 79 S C 2.104 176.749 174.600 0.074 0.000 1.031 79 S CA 1.254 59.539 58.200 0.142 0.000 0.993 79 S CB -0.150 63.132 63.200 0.137 0.000 0.859 79 S HN 0.273 nan 8.310 nan 0.000 0.453 80 K N 0.936 121.341 120.400 0.009 0.000 2.074 80 K HA -0.121 4.010 4.320 -0.316 0.000 0.209 80 K C 2.395 178.943 176.600 -0.086 0.000 1.048 80 K CA 1.330 57.579 56.287 -0.062 0.000 0.926 80 K CB -0.523 31.960 32.500 -0.030 0.000 0.713 80 K HN 0.500 nan 8.250 nan 0.000 0.444 81 A N 1.039 123.848 122.820 -0.019 0.000 1.902 81 A HA -0.191 3.939 4.320 -0.316 0.000 0.217 81 A C 1.756 179.263 177.584 -0.130 0.000 1.181 81 A CA 1.597 53.593 52.037 -0.069 0.000 0.623 81 A CB -0.679 18.296 19.000 -0.041 0.000 0.818 81 A HN 0.317 nan 8.150 nan 0.000 0.443 82 H N -0.613 118.427 119.070 -0.050 0.000 2.395 82 H HA 0.177 4.541 4.556 -0.320 0.000 0.299 82 H C 2.409 177.624 175.328 -0.188 0.000 1.070 82 H CA 1.487 57.552 56.048 0.027 0.000 1.356 82 H CB -0.122 29.850 29.762 0.350 0.000 1.401 82 H HN 0.515 nan 8.280 nan 0.000 0.524 83 A N 0.375 122.929 122.820 -0.443 0.000 1.874 83 A HA -0.107 4.023 4.320 -0.316 0.000 0.214 83 A C 1.456 178.733 177.584 -0.512 0.000 1.189 83 A CA 1.855 53.316 52.037 -0.959 0.000 0.615 83 A CB -0.019 18.145 19.000 -1.394 0.000 0.830 83 A HN 0.279 nan 8.150 nan 0.000 0.443 84 D N -1.791 118.370 120.400 -0.398 0.000 2.338 84 D HA 0.070 4.520 4.640 -0.316 0.000 0.208 84 D C 1.761 177.839 176.300 -0.370 0.000 0.997 84 D CA 0.897 54.729 54.000 -0.280 0.000 0.880 84 D CB 0.259 40.974 40.800 -0.141 0.000 0.980 84 D HN 0.501 nan 8.370 nan 0.000 0.509 85 K N -0.194 119.953 120.400 -0.422 0.000 2.344 85 K HA 0.214 4.344 4.320 -0.316 0.000 0.200 85 K C 1.622 178.006 176.600 -0.359 0.000 1.132 85 K CA 0.050 56.160 56.287 -0.296 0.000 0.935 85 K CB 0.607 33.019 32.500 -0.147 0.000 1.089 85 K HN -0.030 nan 8.250 nan 0.000 0.496 86 L N -0.077 120.915 121.223 -0.385 0.000 2.463 86 L HA 0.144 4.294 4.340 -0.316 0.000 0.219 86 L C -0.349 176.480 176.870 -0.067 0.000 1.088 86 L CA 0.247 54.975 54.840 -0.186 0.000 0.849 86 L CB -0.111 41.814 42.059 -0.224 0.000 1.012 86 L HN 0.311 nan 8.230 nan 0.000 0.468 87 H N -0.471 118.615 119.070 0.027 0.000 2.819 87 H HA -0.123 4.240 4.556 -0.322 0.000 0.315 87 H C -0.317 175.119 175.328 0.181 0.000 1.242 87 H CA -0.091 56.017 56.048 0.099 0.000 1.157 87 H CB -1.722 28.094 29.762 0.089 0.000 1.451 87 H HN 0.041 nan 8.280 nan 0.000 0.430 88 I N 1.036 121.660 120.570 0.090 0.000 2.416 88 I HA 0.067 4.047 4.170 -0.316 0.000 0.288 88 I C 0.998 177.108 176.117 -0.013 0.000 1.051 88 I CA -0.466 60.730 61.300 -0.172 0.000 1.375 88 I CB 0.683 38.534 38.000 -0.247 0.000 1.407 88 I HN 0.279 nan 8.210 nan 0.000 0.516 89 D N 9.702 130.090 120.400 -0.020 0.000 2.401 89 D HA 0.085 4.535 4.640 -0.316 0.000 0.254 89 D C -1.475 174.524 176.300 -0.501 0.000 1.192 89 D CA -1.697 52.251 54.000 -0.087 0.000 0.885 89 D CB 1.366 42.205 40.800 0.066 0.000 1.147 89 D HN 0.283 nan 8.370 nan 0.000 0.478 90 P HA -0.009 nan 4.420 nan 0.000 0.226 90 P C 1.222 178.246 177.300 -0.460 0.000 1.153 90 P CA 0.469 62.961 63.100 -1.013 0.000 0.777 90 P CB 0.177 31.286 31.700 -0.984 0.000 0.794 91 G N -0.006 108.645 108.800 -0.247 0.000 2.559 91 G HA2 -0.127 3.644 3.960 -0.316 0.000 0.216 91 G HA3 -0.127 3.644 3.960 -0.316 0.000 0.216 91 G C 1.434 176.348 174.900 0.023 0.000 1.126 91 G CA 0.347 45.424 45.100 -0.037 0.000 0.778 91 G HN 0.248 nan 8.290 nan 0.000 0.543 92 S N 0.158 115.788 115.700 -0.118 0.000 2.524 92 S HA 0.166 4.446 4.470 -0.316 0.000 0.216 92 S C 1.678 176.210 174.600 -0.113 0.000 0.987 92 S CA -0.403 57.737 58.200 -0.100 0.000 0.909 92 S CB -0.151 63.070 63.200 0.035 0.000 0.781 92 S HN 0.252 nan 8.310 nan 0.000 0.521 93 F N 2.619 122.550 119.950 -0.032 0.000 2.091 93 F HA -0.202 4.136 4.527 -0.315 0.000 0.299 93 F C 2.388 178.159 175.800 -0.050 0.000 1.103 93 F CA 1.574 59.557 58.000 -0.027 0.000 1.228 93 F CB -1.443 37.542 39.000 -0.025 0.000 0.984 93 F HN 0.503 nan 8.300 nan 0.000 0.477 94 H N -1.104 118.046 119.070 0.134 0.000 2.521 94 H HA -0.034 4.337 4.556 -0.308 0.000 0.286 94 H C 1.790 177.109 175.328 -0.015 0.000 1.034 94 H CA 1.361 57.437 56.048 0.046 0.000 1.278 94 H CB -0.841 28.943 29.762 0.037 0.000 1.386 94 H HN 0.312 nan 8.280 nan 0.000 0.567 95 L N -0.406 120.395 121.223 -0.702 0.000 2.093 95 L HA -0.109 4.042 4.340 -0.316 0.000 0.208 95 L C 2.370 179.160 176.870 -0.133 0.000 1.085 95 L CA 0.805 55.287 54.840 -0.597 0.000 0.755 95 L CB -0.408 41.185 42.059 -0.775 0.000 0.904 95 L HN 0.319 nan 8.230 nan 0.000 0.435 96 L N 0.181 121.383 121.223 -0.036 0.000 2.005 96 L HA -0.178 3.973 4.340 -0.316 0.000 0.207 96 L C 2.803 179.731 176.870 0.097 0.000 1.072 96 L CA 2.611 57.502 54.840 0.085 0.000 0.744 96 L CB -0.906 41.266 42.059 0.189 0.000 0.895 96 L HN 0.425 nan 8.230 nan 0.000 0.433 97 T N -4.100 110.420 114.554 -0.056 0.000 2.821 97 T HA -0.156 4.004 4.350 -0.316 0.000 0.267 97 T C 1.667 176.208 174.700 -0.266 0.000 1.046 97 T CA 1.231 63.068 62.100 -0.439 0.000 1.139 97 T CB -0.666 67.847 68.868 -0.591 0.000 0.871 97 T HN 0.313 nan 8.240 nan 0.000 0.454 98 D N 1.499 121.890 120.400 -0.016 0.000 2.178 98 D HA -0.021 4.429 4.640 -0.316 0.000 0.201 98 D C 2.441 178.784 176.300 0.071 0.000 0.980 98 D CA 1.169 55.235 54.000 0.110 0.000 0.842 98 D CB -0.364 40.560 40.800 0.206 0.000 0.948 98 D HN 0.444 nan 8.370 nan 0.000 0.472 99 S N -0.078 115.648 115.700 0.042 0.000 2.406 99 S HA -0.066 4.215 4.470 -0.316 0.000 0.228 99 S C 1.749 176.266 174.600 -0.138 0.000 1.020 99 S CA 0.271 58.441 58.200 -0.049 0.000 0.965 99 S CB -0.253 62.896 63.200 -0.086 0.000 0.798 99 S HN 0.193 nan 8.310 nan 0.000 0.488 100 F N 1.726 121.549 119.950 -0.212 0.000 2.102 100 F HA -0.027 4.309 4.527 -0.319 0.000 0.298 100 F C 2.030 177.718 175.800 -0.187 0.000 1.105 100 F CA 1.017 58.889 58.000 -0.213 0.000 1.239 100 F CB -0.387 38.416 39.000 -0.328 0.000 0.991 100 F HN 0.124 nan 8.300 nan 0.000 0.474 101 I N -0.902 119.723 120.570 0.093 0.000 2.208 101 I HA -0.309 3.671 4.170 -0.316 0.000 0.245 101 I C 2.226 178.193 176.117 -0.251 0.000 1.097 101 I CA 0.962 62.308 61.300 0.078 0.000 1.363 101 I CB -0.547 37.637 38.000 0.305 0.000 1.051 101 I HN -0.094 nan 8.210 nan 0.000 0.413 102 V N 0.453 120.249 119.914 -0.197 0.000 2.392 102 V HA -0.246 3.685 4.120 -0.316 0.000 0.249 102 V C 2.446 178.318 176.094 -0.369 0.000 1.059 102 V CA 1.697 63.822 62.300 -0.291 0.000 1.051 102 V CB -0.576 31.112 31.823 -0.225 0.000 0.658 102 V HN 0.409 nan 8.190 nan 0.000 0.455 103 E N -0.157 119.846 120.200 -0.328 0.000 2.112 103 E HA -0.047 4.113 4.350 -0.316 0.000 0.190 103 E C 2.209 178.609 176.600 -0.334 0.000 0.979 103 E CA 0.755 56.973 56.400 -0.303 0.000 0.814 103 E CB -0.224 29.278 29.700 -0.331 0.000 0.762 103 E HN 0.514 nan 8.360 nan 0.000 0.460 104 L N 0.670 121.626 121.223 -0.444 0.000 2.083 104 L HA -0.173 3.978 4.340 -0.316 0.000 0.209 104 L C 2.521 178.854 176.870 -0.894 0.000 1.083 104 L CA 1.185 55.651 54.840 -0.624 0.000 0.752 104 L CB -0.558 41.065 42.059 -0.726 0.000 0.899 104 L HN 0.051 nan 8.230 nan 0.000 0.433 105 A N -0.992 121.095 122.820 -1.222 0.000 1.883 105 A HA -0.279 3.851 4.320 -0.316 0.000 0.217 105 A C 2.166 179.577 177.584 -0.288 0.000 1.186 105 A CA 1.711 53.204 52.037 -0.906 0.000 0.624 105 A CB -0.975 17.626 19.000 -0.665 0.000 0.822 105 A HN 0.478 nan 8.150 nan 0.000 0.444 106 H N -1.739 117.122 119.070 -0.349 0.000 2.421 106 H HA -0.085 4.282 4.556 -0.315 0.000 0.298 106 H C 2.032 177.249 175.328 -0.184 0.000 1.087 106 H CA 1.369 57.286 56.048 -0.220 0.000 1.330 106 H CB 0.133 29.772 29.762 -0.205 0.000 1.388 106 H HN 0.441 nan 8.280 nan 0.000 0.526 107 L N 0.898 122.042 121.223 -0.132 0.000 2.127 107 L HA -0.038 4.112 4.340 -0.316 0.000 0.203 107 L C 1.707 178.527 176.870 -0.083 0.000 1.080 107 L CA 1.613 56.379 54.840 -0.125 0.000 0.768 107 L CB 0.033 42.004 42.059 -0.147 0.000 0.924 107 L HN -0.070 nan 8.230 nan 0.000 0.444 108 K N -0.938 119.415 120.400 -0.078 0.000 2.356 108 K HA 0.060 4.190 4.320 -0.316 0.000 0.195 108 K C 0.293 176.935 176.600 0.071 0.000 1.037 108 K CA -0.197 56.111 56.287 0.035 0.000 1.014 108 K CB 0.327 32.921 32.500 0.156 0.000 0.815 108 K HN 0.062 nan 8.250 nan 0.000 0.507 109 K N -0.665 119.753 120.400 0.030 0.000 1.939 109 K HA -0.237 3.894 4.320 -0.316 0.000 0.165 109 K C 1.353 178.027 176.600 0.124 0.000 1.508 109 K CA 1.742 58.062 56.287 0.055 0.000 0.525 109 K CB -1.894 30.619 32.500 0.021 0.000 0.615 109 K HN 0.113 nan 8.250 nan 0.000 0.888 110 V N -1.087 118.889 119.914 0.102 0.000 3.186 110 V HA 0.003 3.933 4.120 -0.316 0.000 0.270 110 V C 2.097 178.279 176.094 0.147 0.000 1.149 110 V CA 2.363 64.735 62.300 0.120 0.000 1.160 110 V CB -0.900 30.975 31.823 0.086 0.000 0.758 110 V HN 0.647 nan 8.190 nan 0.000 0.516 111 A N -0.356 122.561 122.820 0.161 0.000 2.016 111 A HA 0.144 4.274 4.320 -0.316 0.000 0.217 111 A C 1.455 179.191 177.584 0.253 0.000 1.162 111 A CA 0.497 52.642 52.037 0.180 0.000 0.662 111 A CB -0.665 18.432 19.000 0.162 0.000 0.812 111 A HN 0.565 nan 8.150 nan 0.000 0.450 112 F N 3.309 123.325 119.950 0.110 0.000 2.625 112 F HA 0.116 4.454 4.527 -0.315 0.000 0.373 112 F C 1.407 177.312 175.800 0.175 0.000 1.158 112 F CA 0.154 58.234 58.000 0.134 0.000 1.354 112 F CB -0.957 38.073 39.000 0.050 0.000 1.692 112 F HN 0.218 nan 8.300 nan 0.000 0.634 113 T N 0.228 114.869 114.554 0.144 0.000 2.791 113 T HA 0.043 4.203 4.350 -0.316 0.000 0.323 113 T C -1.433 173.355 174.700 0.148 0.000 1.082 113 T CA -1.212 60.981 62.100 0.155 0.000 1.084 113 T CB 0.748 69.726 68.868 0.182 0.000 0.992 113 T HN 0.125 nan 8.240 nan 0.000 0.547 114 P HA -0.029 nan 4.420 nan 0.000 0.219 114 P C 1.107 178.503 177.300 0.160 0.000 1.146 114 P CA 0.611 63.841 63.100 0.216 0.000 0.808 114 P CB -0.113 31.688 31.700 0.167 0.000 0.779 115 F N -0.202 119.762 119.950 0.023 0.000 2.163 115 F HA -0.119 4.219 4.527 -0.315 0.000 0.297 115 F C 1.939 177.733 175.800 -0.009 0.000 1.094 115 F CA 1.217 59.217 58.000 -0.000 0.000 1.290 115 F CB -0.736 38.269 39.000 0.007 0.000 1.017 115 F HN -0.310 nan 8.300 nan 0.000 0.483 116 V N 0.138 120.003 119.914 -0.083 0.000 2.453 116 V HA -0.228 3.703 4.120 -0.316 0.000 0.247 116 V C 2.265 178.248 176.094 -0.184 0.000 1.048 116 V CA 1.448 63.648 62.300 -0.166 0.000 1.049 116 V CB -0.922 30.889 31.823 -0.019 0.000 0.672 116 V HN 0.423 nan 8.190 nan 0.000 0.457 117 F N 2.203 121.829 119.950 -0.540 0.000 2.091 117 F HA -0.237 4.100 4.527 -0.317 0.000 0.299 117 F C 2.270 178.023 175.800 -0.079 0.000 1.103 117 F CA 1.703 59.395 58.000 -0.513 0.000 1.228 117 F CB -1.012 37.794 39.000 -0.324 0.000 0.984 117 F HN 0.156 nan 8.300 nan 0.000 0.477 118 A N -0.307 122.469 122.820 -0.073 0.000 2.015 118 A HA -0.041 4.090 4.320 -0.316 0.000 0.219 118 A C 2.399 179.938 177.584 -0.075 0.000 1.163 118 A CA 1.474 53.427 52.037 -0.140 0.000 0.646 118 A CB -1.199 17.692 19.000 -0.181 0.000 0.806 118 A HN 0.245 nan 8.150 nan 0.000 0.448 119 V N -2.049 117.765 119.914 -0.166 0.000 2.295 119 V HA -0.297 3.633 4.120 -0.316 0.000 0.246 119 V C 2.236 178.273 176.094 -0.094 0.000 1.049 119 V CA 1.904 64.077 62.300 -0.212 0.000 1.024 119 V CB -1.041 30.538 31.823 -0.407 0.000 0.648 119 V HN 0.810 nan 8.190 nan 0.000 0.447 120 W N 0.347 121.743 121.300 0.161 0.000 2.381 120 W HA -0.063 4.408 4.660 -0.315 0.000 0.301 120 W C 2.480 179.256 176.519 0.429 0.000 1.205 120 W CA 1.406 58.936 57.345 0.309 0.000 1.285 120 W CB -0.315 29.449 29.460 0.505 0.000 1.133 120 W HN 0.256 nan 8.180 nan 0.000 0.521 121 I N -0.072 120.862 120.570 0.607 0.000 2.208 121 I HA -0.312 3.668 4.170 -0.316 0.000 0.245 121 I C 2.200 178.486 176.117 0.283 0.000 1.097 121 I CA 2.042 63.615 61.300 0.457 0.000 1.363 121 I CB -1.280 36.883 38.000 0.272 0.000 1.051 121 I HN 0.074 nan 8.210 nan 0.000 0.413 122 K N 0.745 121.246 120.400 0.168 0.000 2.009 122 K HA -0.254 3.877 4.320 -0.316 0.000 0.210 122 K C 2.304 179.017 176.600 0.188 0.000 1.049 122 K CA 1.992 58.327 56.287 0.080 0.000 0.929 122 K CB -0.474 32.019 32.500 -0.013 0.000 0.714 122 K HN 0.324 nan 8.250 nan 0.000 0.440 123 F N 1.136 121.164 119.950 0.129 0.000 2.063 123 F HA -0.248 4.089 4.527 -0.316 0.000 0.298 123 F C 1.732 177.531 175.800 -0.002 0.000 1.109 123 F CA 1.762 59.797 58.000 0.059 0.000 1.212 123 F CB -0.740 38.045 39.000 -0.357 0.000 0.973 123 F HN 0.032 nan 8.300 nan 0.000 0.480 124 F N -0.179 119.777 119.950 0.010 0.000 2.216 124 F HA -0.215 4.126 4.527 -0.309 0.000 0.300 124 F C 2.561 178.270 175.800 -0.152 0.000 1.085 124 F CA 1.093 59.008 58.000 -0.143 0.000 1.326 124 F CB -0.567 38.507 39.000 0.124 0.000 1.027 124 F HN 0.091 nan 8.300 nan 0.000 0.497 125 Q N 0.607 120.465 119.800 0.097 0.000 2.119 125 Q HA -0.112 4.038 4.340 -0.316 0.000 0.201 125 Q C 2.125 178.070 176.000 -0.092 0.000 0.972 125 Q CA 1.409 57.219 55.803 0.011 0.000 0.847 125 Q CB -0.493 28.250 28.738 0.008 0.000 0.903 125 Q HN 0.253 nan 8.270 nan 0.000 0.433 126 V N -0.552 119.284 119.914 -0.129 0.000 2.287 126 V HA -0.256 3.675 4.120 -0.316 0.000 0.248 126 V C 2.229 178.136 176.094 -0.311 0.000 1.053 126 V CA 1.701 63.897 62.300 -0.174 0.000 1.027 126 V CB -0.654 31.139 31.823 -0.050 0.000 0.646 126 V HN 0.231 nan 8.190 nan 0.000 0.447 127 V N -0.149 119.490 119.914 -0.458 0.000 2.295 127 V HA -0.269 3.661 4.120 -0.316 0.000 0.246 127 V C 2.180 178.018 176.094 -0.427 0.000 1.049 127 V CA 2.273 64.217 62.300 -0.594 0.000 1.024 127 V CB -0.537 30.919 31.823 -0.612 0.000 0.648 127 V HN 0.445 nan 8.190 nan 0.000 0.447 128 I N 0.219 120.647 120.570 -0.236 0.000 2.226 128 I HA -0.239 3.741 4.170 -0.316 0.000 0.245 128 I C 2.269 178.292 176.117 -0.156 0.000 1.100 128 I CA 1.645 62.845 61.300 -0.166 0.000 1.374 128 I CB -0.525 37.476 38.000 0.002 0.000 1.057 128 I HN 0.311 nan 8.210 nan 0.000 0.413 129 D N 1.057 121.372 120.400 -0.141 0.000 2.117 129 D HA -0.151 4.300 4.640 -0.316 0.000 0.197 129 D C 2.260 178.487 176.300 -0.121 0.000 0.987 129 D CA 1.559 55.497 54.000 -0.104 0.000 0.829 129 D CB -0.252 40.489 40.800 -0.098 0.000 0.961 129 D HN 0.364 nan 8.370 nan 0.000 0.460 130 A N 0.832 123.519 122.820 -0.222 0.000 1.877 130 A HA -0.107 4.023 4.320 -0.316 0.000 0.216 130 A C 2.280 179.805 177.584 -0.097 0.000 1.186 130 A CA 0.828 52.732 52.037 -0.222 0.000 0.620 130 A CB -0.737 17.959 19.000 -0.506 0.000 0.822 130 A HN 0.275 nan 8.150 nan 0.000 0.443 131 I N -0.328 120.129 120.570 -0.188 0.000 2.928 131 I HA -0.096 3.884 4.170 -0.316 0.000 0.266 131 I C 1.438 177.562 176.117 0.010 0.000 1.234 131 I CA 0.976 62.201 61.300 -0.125 0.000 1.483 131 I CB 0.126 37.838 38.000 -0.480 0.000 1.097 131 I HN 0.217 nan 8.210 nan 0.000 0.455 132 S N -0.690 115.031 115.700 0.034 0.000 2.558 132 S HA -0.034 4.247 4.470 -0.316 0.000 0.217 132 S C 1.866 176.585 174.600 0.199 0.000 0.975 132 S CA 0.669 58.976 58.200 0.178 0.000 0.912 132 S CB 0.203 63.438 63.200 0.059 0.000 0.776 132 S HN 0.433 nan 8.310 nan 0.000 0.526 133 S N 1.373 117.142 115.700 0.115 0.000 2.423 133 S HA -0.022 4.258 4.470 -0.316 0.000 0.231 133 S C 1.529 176.128 174.600 -0.002 0.000 1.014 133 S CA 0.831 59.070 58.200 0.064 0.000 0.965 133 S CB -0.061 63.169 63.200 0.049 0.000 0.785 133 S HN 0.344 nan 8.310 nan 0.000 0.495 134 Q N 0.197 119.994 119.800 -0.006 0.000 2.246 134 Q HA 0.187 4.337 4.340 -0.316 0.000 0.202 134 Q C -0.925 174.798 176.000 -0.462 0.000 0.883 134 Q CA -0.017 55.642 55.803 -0.240 0.000 0.952 134 Q CB -0.071 28.621 28.738 -0.078 0.000 1.078 134 Q HN 0.637 nan 8.270 nan 0.000 0.493 135 Y N 1.024 121.105 120.300 -0.364 0.000 2.393 135 Y HA 0.095 4.453 4.550 -0.321 0.000 0.338 135 Y C 0.844 176.526 175.900 -0.363 0.000 1.029 135 Y CA 0.146 58.106 58.100 -0.235 0.000 1.239 135 Y CB 0.517 38.946 38.460 -0.052 0.000 1.170 135 Y HN 0.079 nan 8.280 nan 0.000 0.515 136 H N 0.000 119.155 119.070 0.142 0.000 2.539 136 H HA 0.000 4.367 4.556 -0.314 0.000 0.296 136 H CA 0.000 56.108 56.048 0.100 0.000 1.023 136 H CB 0.000 29.797 29.762 0.058 0.000 1.292 136 H HN 0.000 nan 8.280 nan 0.000 0.496