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 1h1x_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIL IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVRVL TALGAILKKK GHHEAELKPL AQDHATKHKI DATA SEQUENCE PIKYLEFISE AIIHVLHSRH PGNFGADAQG AMNKALELFR KDIAAKYKEL DATA SEQUENCE GYQG 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.301 176.300 0.001 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 1 V N 1.725 121.633 119.914 -0.009 0.000 2.711 1 V HA 0.497 4.618 4.120 0.001 0.000 0.304 1 V C -0.929 175.146 176.094 -0.032 0.000 1.097 1 V CA -0.577 61.729 62.300 0.010 0.000 0.906 1 V CB 1.895 33.730 31.823 0.021 0.000 1.015 1 V HN 0.758 nan 8.190 nan 0.000 0.427 2 L N 3.617 124.798 121.223 -0.070 0.000 2.395 2 L HA 0.545 4.886 4.340 0.001 0.000 0.269 2 L C 0.985 177.785 176.870 -0.117 0.000 1.133 2 L CA 0.709 55.371 54.840 -0.296 0.000 0.812 2 L CB 1.650 43.101 42.059 -1.014 0.000 1.125 2 L HN 0.922 nan 8.230 nan 0.000 0.452 3 S N 0.494 116.120 115.700 -0.123 0.000 2.614 3 S HA 0.148 4.619 4.470 0.001 0.000 0.265 3 S C 0.966 175.626 174.600 0.099 0.000 1.303 3 S CA -0.302 57.902 58.200 0.007 0.000 1.000 3 S CB 0.974 64.168 63.200 -0.011 0.000 0.935 3 S HN 0.639 nan 8.310 nan 0.000 0.551 4 E N 1.913 122.224 120.200 0.185 0.000 2.118 4 E HA -0.060 4.291 4.350 0.001 0.000 0.195 4 E C 2.002 178.713 176.600 0.184 0.000 0.992 4 E CA 1.965 58.516 56.400 0.251 0.000 0.804 4 E CB -1.158 28.642 29.700 0.167 0.000 0.741 4 E HN 0.861 nan 8.360 nan 0.000 0.458 5 G N 0.122 108.979 108.800 0.095 0.000 2.422 5 G HA2 -0.295 3.666 3.960 0.001 0.000 0.218 5 G HA3 -0.295 3.666 3.960 0.001 0.000 0.218 5 G C 1.432 176.357 174.900 0.042 0.000 1.146 5 G CA 0.876 46.015 45.100 0.064 0.000 0.769 5 G HN 0.379 nan 8.290 nan 0.000 0.547 6 E N -0.371 119.810 120.200 -0.032 0.000 2.077 6 E HA -0.133 4.218 4.350 0.001 0.000 0.193 6 E C 2.198 178.744 176.600 -0.091 0.000 0.989 6 E CA 0.814 57.138 56.400 -0.128 0.000 0.800 6 E CB -0.216 29.316 29.700 -0.280 0.000 0.746 6 E HN 0.723 nan 8.360 nan 0.000 0.452 7 W N 1.228 122.551 121.300 0.039 0.000 2.363 7 W HA -0.186 4.475 4.660 0.002 0.000 0.296 7 W C 2.526 179.088 176.519 0.071 0.000 1.212 7 W CA 0.270 57.640 57.345 0.043 0.000 1.260 7 W CB 0.030 29.508 29.460 0.031 0.000 1.131 7 W HN 0.063 nan 8.180 nan 0.000 0.530 8 Q N 0.254 120.240 119.800 0.311 0.000 2.167 8 Q HA -0.122 4.218 4.340 0.001 0.000 0.202 8 Q C 2.188 178.387 176.000 0.332 0.000 0.970 8 Q CA 1.212 57.197 55.803 0.304 0.000 0.855 8 Q CB -0.857 28.042 28.738 0.269 0.000 0.911 8 Q HN 0.468 nan 8.270 nan 0.000 0.438 9 L N -0.378 120.965 121.223 0.201 0.000 2.093 9 L HA -0.150 4.191 4.340 0.001 0.000 0.208 9 L C 2.386 179.390 176.870 0.223 0.000 1.085 9 L CA 0.665 55.604 54.840 0.165 0.000 0.755 9 L CB -0.532 41.560 42.059 0.055 0.000 0.904 9 L HN 0.013 nan 8.230 nan 0.000 0.435 10 V N 0.181 120.223 119.914 0.212 0.000 2.295 10 V HA -0.280 3.841 4.120 0.001 0.000 0.246 10 V C 2.301 178.573 176.094 0.298 0.000 1.049 10 V CA 1.686 64.140 62.300 0.256 0.000 1.024 10 V CB -0.350 31.616 31.823 0.238 0.000 0.648 10 V HN 0.362 nan 8.190 nan 0.000 0.447 11 L N -1.253 120.130 121.223 0.268 0.000 2.313 11 L HA -0.077 4.264 4.340 0.001 0.000 0.214 11 L C 2.515 179.458 176.870 0.122 0.000 1.119 11 L CA 0.949 55.905 54.840 0.193 0.000 0.809 11 L CB -0.695 41.427 42.059 0.106 0.000 0.933 11 L HN 0.432 nan 8.230 nan 0.000 0.449 12 H N -1.158 117.998 119.070 0.143 0.000 2.395 12 H HA -0.078 4.479 4.556 0.001 0.000 0.299 12 H C 2.297 177.661 175.328 0.061 0.000 1.070 12 H CA 1.509 57.610 56.048 0.089 0.000 1.356 12 H CB 0.379 30.187 29.762 0.076 0.000 1.401 12 H HN 0.141 nan 8.280 nan 0.000 0.524 13 V N 0.436 120.485 119.914 0.226 0.000 2.453 13 V HA -0.169 3.952 4.120 0.001 0.000 0.247 13 V C 2.134 178.199 176.094 -0.049 0.000 1.048 13 V CA 1.017 63.368 62.300 0.085 0.000 1.049 13 V CB -0.427 31.533 31.823 0.228 0.000 0.672 13 V HN 0.527 nan 8.190 nan 0.000 0.457 14 W N 0.380 121.635 121.300 -0.075 0.000 2.374 14 W HA -0.172 4.489 4.660 0.001 0.000 0.288 14 W C 2.315 178.732 176.519 -0.169 0.000 1.218 14 W CA 1.524 58.793 57.345 -0.126 0.000 1.245 14 W CB -0.223 29.199 29.460 -0.063 0.000 1.126 14 W HN 0.422 nan 8.180 nan 0.000 0.545 15 A N 0.595 123.389 122.820 -0.044 0.000 1.978 15 A HA -0.218 4.103 4.320 0.001 0.000 0.220 15 A C 1.952 179.398 177.584 -0.230 0.000 1.170 15 A CA 1.555 53.522 52.037 -0.117 0.000 0.636 15 A CB -0.494 18.454 19.000 -0.087 0.000 0.810 15 A HN 0.063 nan 8.150 nan 0.000 0.448 16 K N -0.349 119.849 120.400 -0.336 0.000 2.116 16 K HA 0.037 4.358 4.320 0.001 0.000 0.203 16 K C 1.941 178.188 176.600 -0.589 0.000 1.052 16 K CA 1.079 57.103 56.287 -0.439 0.000 0.952 16 K CB -1.085 30.981 32.500 -0.722 0.000 0.729 16 K HN 0.330 nan 8.250 nan 0.000 0.446 17 V N 2.198 121.564 119.914 -0.914 0.000 2.324 17 V HA -0.244 3.877 4.120 0.001 0.000 0.250 17 V C 1.927 177.498 176.094 -0.873 0.000 1.060 17 V CA 1.853 63.325 62.300 -1.380 0.000 1.042 17 V CB -0.500 30.310 31.823 -1.688 0.000 0.650 17 V HN 0.399 nan 8.190 nan 0.000 0.450 18 E N -0.194 119.648 120.200 -0.597 0.000 2.478 18 E HA -0.034 4.316 4.350 0.001 0.000 0.198 18 E C 2.175 178.669 176.600 -0.178 0.000 1.046 18 E CA 0.685 56.898 56.400 -0.312 0.000 0.870 18 E CB -0.204 29.383 29.700 -0.188 0.000 0.818 18 E HN 0.640 nan 8.360 nan 0.000 0.527 19 A N 1.525 124.247 122.820 -0.164 0.000 1.972 19 A HA -0.159 4.162 4.320 0.001 0.000 0.219 19 A C 1.103 178.676 177.584 -0.019 0.000 1.169 19 A CA 1.392 53.394 52.037 -0.059 0.000 0.635 19 A CB 0.214 19.207 19.000 -0.012 0.000 0.810 19 A HN 0.166 nan 8.150 nan 0.000 0.446 20 D N -1.946 118.453 120.400 -0.002 0.000 2.752 20 D HA 0.166 4.807 4.640 0.001 0.000 0.242 20 D C 0.339 176.698 176.300 0.098 0.000 1.295 20 D CA 0.017 54.053 54.000 0.060 0.000 0.846 20 D CB 0.287 41.143 40.800 0.094 0.000 1.454 20 D HN -0.093 nan 8.370 nan 0.000 0.535 21 V N 2.455 122.355 119.914 -0.023 0.000 2.490 21 V HA -0.094 4.027 4.120 0.001 0.000 0.250 21 V C 2.129 178.230 176.094 0.011 0.000 1.061 21 V CA 2.598 64.863 62.300 -0.059 0.000 1.064 21 V CB -0.279 31.494 31.823 -0.083 0.000 0.670 21 V HN 0.548 nan 8.190 nan 0.000 0.461 22 A N 0.010 122.837 122.820 0.011 0.000 1.877 22 A HA -0.050 4.271 4.320 0.001 0.000 0.216 22 A C 2.366 179.944 177.584 -0.010 0.000 1.186 22 A CA 1.916 53.953 52.037 -0.001 0.000 0.620 22 A CB -1.384 17.614 19.000 -0.002 0.000 0.822 22 A HN 0.630 nan 8.150 nan 0.000 0.443 23 G N -1.411 107.384 108.800 -0.007 0.000 2.408 23 G HA2 -0.193 3.768 3.960 0.001 0.000 0.217 23 G HA3 -0.193 3.768 3.960 0.001 0.000 0.217 23 G C 1.360 176.188 174.900 -0.121 0.000 1.150 23 G CA 1.244 46.298 45.100 -0.075 0.000 0.776 23 G HN 0.687 nan 8.290 nan 0.000 0.542 24 H N 0.153 119.159 119.070 -0.106 0.000 2.387 24 H HA 0.038 4.594 4.556 0.001 0.000 0.299 24 H C 2.809 178.067 175.328 -0.117 0.000 1.090 24 H CA 1.326 57.299 56.048 -0.125 0.000 1.332 24 H CB -0.286 29.365 29.762 -0.185 0.000 1.386 24 H HN 0.351 nan 8.280 nan 0.000 0.516 25 G N 0.072 108.879 108.800 0.011 0.000 2.418 25 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 25 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 25 G C 1.455 176.302 174.900 -0.088 0.000 1.158 25 G CA 0.587 45.663 45.100 -0.040 0.000 0.771 25 G HN 0.400 nan 8.290 nan 0.000 0.545 26 Q N 0.096 119.843 119.800 -0.089 0.000 2.050 26 Q HA -0.115 4.226 4.340 0.001 0.000 0.202 26 Q C 2.241 178.164 176.000 -0.129 0.000 0.980 26 Q CA 1.476 57.210 55.803 -0.114 0.000 0.840 26 Q CB -0.121 28.561 28.738 -0.094 0.000 0.898 26 Q HN 0.313 nan 8.270 nan 0.000 0.424 27 D N 0.433 120.762 120.400 -0.118 0.000 2.144 27 D HA -0.112 4.529 4.640 0.001 0.000 0.199 27 D C 1.788 178.023 176.300 -0.108 0.000 0.984 27 D CA 0.935 54.868 54.000 -0.111 0.000 0.834 27 D CB -0.090 40.638 40.800 -0.121 0.000 0.955 27 D HN 0.230 nan 8.370 nan 0.000 0.465 28 I N 0.208 120.718 120.570 -0.099 0.000 2.202 28 I HA -0.204 3.967 4.170 0.001 0.000 0.242 28 I C 2.307 178.294 176.117 -0.217 0.000 1.091 28 I CA 0.609 61.851 61.300 -0.096 0.000 1.368 28 I CB -0.066 37.910 38.000 -0.039 0.000 1.058 28 I HN -0.028 nan 8.210 nan 0.000 0.410 29 L N 0.258 121.297 121.223 -0.307 0.000 2.046 29 L HA -0.214 4.127 4.340 0.001 0.000 0.208 29 L C 2.493 178.884 176.870 -0.797 0.000 1.077 29 L CA 1.449 55.901 54.840 -0.646 0.000 0.747 29 L CB -0.414 41.298 42.059 -0.579 0.000 0.896 29 L HN 0.207 nan 8.230 nan 0.000 0.432 30 I N -0.521 119.819 120.570 -0.383 0.000 2.226 30 I HA -0.293 3.878 4.170 0.001 0.000 0.245 30 I C 2.809 178.812 176.117 -0.189 0.000 1.100 30 I CA 0.941 62.120 61.300 -0.202 0.000 1.374 30 I CB -0.215 37.718 38.000 -0.111 0.000 1.057 30 I HN 0.217 nan 8.210 nan 0.000 0.413 31 R N 1.347 121.730 120.500 -0.195 0.000 2.083 31 R HA -0.211 4.130 4.340 0.001 0.000 0.237 31 R C 2.148 178.340 176.300 -0.181 0.000 1.137 31 R CA 1.684 57.672 56.100 -0.185 0.000 0.951 31 R CB -0.903 29.301 30.300 -0.160 0.000 0.851 31 R HN 0.260 nan 8.270 nan 0.000 0.434 32 L N -0.288 120.804 121.223 -0.218 0.000 2.012 32 L HA -0.097 4.244 4.340 0.001 0.000 0.210 32 L C 1.843 178.697 176.870 -0.026 0.000 1.073 32 L CA 1.860 56.623 54.840 -0.129 0.000 0.748 32 L CB -0.721 41.189 42.059 -0.249 0.000 0.891 32 L HN 0.161 nan 8.230 nan 0.000 0.431 33 F N -0.139 119.773 119.950 -0.063 0.000 2.234 33 F HA -0.079 4.449 4.527 0.001 0.000 0.299 33 F C 2.356 178.092 175.800 -0.106 0.000 1.087 33 F CA 0.773 58.726 58.000 -0.077 0.000 1.340 33 F CB -0.992 37.945 39.000 -0.105 0.000 1.031 33 F HN 0.087 nan 8.300 nan 0.000 0.500 34 K N 0.271 120.696 120.400 0.042 0.000 2.076 34 K HA -0.032 4.289 4.320 0.001 0.000 0.204 34 K C 2.223 178.725 176.600 -0.163 0.000 1.051 34 K CA 1.405 57.658 56.287 -0.057 0.000 0.949 34 K CB -0.853 31.596 32.500 -0.085 0.000 0.726 34 K HN 0.344 nan 8.250 nan 0.000 0.443 35 S N 0.090 115.637 115.700 -0.254 0.000 2.414 35 S HA -0.054 4.417 4.470 0.001 0.000 0.227 35 S C 0.727 174.799 174.600 -0.880 0.000 1.022 35 S CA 0.446 58.329 58.200 -0.528 0.000 0.958 35 S CB -0.219 62.648 63.200 -0.555 0.000 0.797 35 S HN 0.244 nan 8.310 nan 0.000 0.493 36 H N 0.908 119.839 119.070 -0.232 0.000 2.488 36 H HA 0.326 4.883 4.556 0.001 0.000 0.237 36 H C -2.572 172.683 175.328 -0.122 0.000 1.395 36 H CA -1.610 54.248 56.048 -0.315 0.000 1.491 36 H CB 1.188 30.538 29.762 -0.686 0.000 1.567 36 H HN 0.238 nan 8.280 nan 0.000 0.508 37 P HA -0.182 nan 4.420 nan 0.000 0.221 37 P C 1.765 179.087 177.300 0.036 0.000 1.145 37 P CA 1.039 64.151 63.100 0.020 0.000 0.795 37 P CB 0.420 32.113 31.700 -0.012 0.000 0.775 38 E N 0.029 120.256 120.200 0.045 0.000 2.204 38 E HA -0.182 4.169 4.350 0.001 0.000 0.195 38 E C 1.409 178.036 176.600 0.044 0.000 0.990 38 E CA 2.050 58.499 56.400 0.081 0.000 0.821 38 E CB -1.668 28.131 29.700 0.165 0.000 0.750 38 E HN 0.321 nan 8.360 nan 0.000 0.477 39 T N -0.130 114.393 114.554 -0.051 0.000 2.867 39 T HA -0.121 4.229 4.350 0.001 0.000 0.268 39 T C 1.986 176.879 174.700 0.320 0.000 1.057 39 T CA 1.007 63.106 62.100 -0.002 0.000 1.136 39 T CB -0.425 68.507 68.868 0.106 0.000 0.874 39 T HN 0.137 nan 8.240 nan 0.000 0.466 40 L N 1.736 123.050 121.223 0.152 0.000 2.191 40 L HA 0.050 4.391 4.340 0.001 0.000 0.212 40 L C 2.256 179.176 176.870 0.083 0.000 1.103 40 L CA 1.575 56.316 54.840 -0.164 0.000 0.769 40 L CB -0.807 40.919 42.059 -0.555 0.000 0.908 40 L HN 0.330 nan 8.230 nan 0.000 0.438 41 E N -0.852 119.412 120.200 0.106 0.000 2.338 41 E HA -0.161 4.190 4.350 0.001 0.000 0.197 41 E C 1.566 178.244 176.600 0.129 0.000 1.007 41 E CA 0.392 56.856 56.400 0.107 0.000 0.849 41 E CB 0.002 29.765 29.700 0.105 0.000 0.774 41 E HN 0.394 nan 8.360 nan 0.000 0.506 42 K N 0.168 120.669 120.400 0.169 0.000 2.432 42 K HA 0.015 4.335 4.320 0.001 0.000 0.196 42 K C -0.066 176.429 176.600 -0.176 0.000 1.038 42 K CA 0.407 56.700 56.287 0.010 0.000 0.986 42 K CB 0.129 32.618 32.500 -0.018 0.000 0.782 42 K HN 0.073 nan 8.250 nan 0.000 0.485 43 F N 1.770 121.736 119.950 0.028 0.000 2.303 43 F HA 0.134 4.662 4.527 0.001 0.000 0.368 43 F C 1.091 176.841 175.800 -0.084 0.000 1.105 43 F CA -0.707 57.282 58.000 -0.018 0.000 1.153 43 F CB 0.949 40.014 39.000 0.108 0.000 1.362 43 F HN -0.146 nan 8.300 nan 0.000 0.511 44 D N 1.391 121.789 120.400 -0.004 0.000 2.182 44 D HA -0.137 4.504 4.640 0.001 0.000 0.201 44 D C 2.092 178.338 176.300 -0.091 0.000 0.986 44 D CA 1.280 55.259 54.000 -0.034 0.000 0.847 44 D CB 0.083 40.850 40.800 -0.055 0.000 0.942 44 D HN 0.500 nan 8.370 nan 0.000 0.467 45 R N -0.843 119.491 120.500 -0.276 0.000 2.193 45 R HA 0.013 4.353 4.340 0.001 0.000 0.213 45 R C 1.022 177.070 176.300 -0.420 0.000 1.055 45 R CA 0.577 56.368 56.100 -0.515 0.000 0.995 45 R CB 0.124 29.840 30.300 -0.973 0.000 0.893 45 R HN 0.212 nan 8.270 nan 0.000 0.459 46 F N 0.129 120.155 119.950 0.126 0.000 2.728 46 F HA 0.156 4.684 4.527 0.001 0.000 0.314 46 F C 1.641 177.321 175.800 -0.201 0.000 1.094 46 F CA -0.266 57.699 58.000 -0.058 0.000 1.217 46 F CB 0.145 39.020 39.000 -0.207 0.000 1.056 46 F HN -0.132 nan 8.300 nan 0.000 0.577 47 K N 0.897 121.350 120.400 0.088 0.000 2.442 47 K HA -0.147 4.174 4.320 0.001 0.000 0.198 47 K C 1.554 178.141 176.600 -0.022 0.000 1.042 47 K CA 1.576 57.856 56.287 -0.012 0.000 0.958 47 K CB -0.774 31.750 32.500 0.041 0.000 0.766 47 K HN 0.404 nan 8.250 nan 0.000 0.474 48 H N 1.040 120.103 119.070 -0.012 0.000 2.529 48 H HA 0.105 4.662 4.556 0.001 0.000 0.277 48 H C 0.428 175.750 175.328 -0.009 0.000 0.999 48 H CA -0.122 55.920 56.048 -0.009 0.000 1.256 48 H CB -0.556 29.205 29.762 -0.002 0.000 1.402 48 H HN 0.105 nan 8.280 nan 0.000 0.566 49 L N 1.958 122.811 121.223 -0.616 0.000 2.462 49 L HA 0.049 4.390 4.340 0.001 0.000 0.272 49 L C 1.284 178.041 176.870 -0.189 0.000 1.166 49 L CA 0.141 54.738 54.840 -0.404 0.000 0.880 49 L CB 0.884 42.728 42.059 -0.358 0.000 1.142 49 L HN 0.129 nan 8.230 nan 0.000 0.473 50 K N 0.844 121.181 120.400 -0.105 0.000 2.335 50 K HA 0.103 4.423 4.320 0.001 0.000 0.195 50 K C 0.427 176.997 176.600 -0.050 0.000 1.058 50 K CA 0.481 56.731 56.287 -0.061 0.000 0.988 50 K CB 0.586 33.069 32.500 -0.028 0.000 0.880 50 K HN 0.812 nan 8.250 nan 0.000 0.513 51 T N -2.824 111.701 114.554 -0.048 0.000 2.883 51 T HA 0.179 4.529 4.350 0.001 0.000 0.296 51 T C 0.697 175.378 174.700 -0.031 0.000 1.117 51 T CA -0.906 61.174 62.100 -0.033 0.000 1.006 51 T CB 2.266 71.120 68.868 -0.025 0.000 1.191 51 T HN 0.063 nan 8.240 nan 0.000 0.508 52 E N 0.549 120.734 120.200 -0.025 0.000 2.110 52 E HA -0.128 4.223 4.350 0.001 0.000 0.193 52 E C 2.179 178.762 176.600 -0.028 0.000 0.988 52 E CA 1.405 57.790 56.400 -0.025 0.000 0.804 52 E CB -0.518 29.165 29.700 -0.029 0.000 0.745 52 E HN 0.750 nan 8.360 nan 0.000 0.458 53 A N 1.079 123.884 122.820 -0.025 0.000 1.902 53 A HA -0.231 4.090 4.320 0.001 0.000 0.217 53 A C 1.953 179.525 177.584 -0.020 0.000 1.181 53 A CA 1.707 53.731 52.037 -0.022 0.000 0.623 53 A CB -0.512 18.478 19.000 -0.016 0.000 0.818 53 A HN 0.364 nan 8.150 nan 0.000 0.443 54 E N -0.697 119.490 120.200 -0.022 0.000 2.106 54 E HA -0.171 4.180 4.350 0.001 0.000 0.192 54 E C 2.088 178.669 176.600 -0.031 0.000 0.984 54 E CA 1.399 57.787 56.400 -0.020 0.000 0.806 54 E CB -0.274 29.408 29.700 -0.031 0.000 0.750 54 E HN 0.677 nan 8.360 nan 0.000 0.458 55 M N 0.576 120.149 119.600 -0.044 0.000 2.117 55 M HA -0.180 4.300 4.480 0.001 0.000 0.262 55 M C 2.312 178.581 176.300 -0.052 0.000 1.065 55 M CA 1.267 56.536 55.300 -0.052 0.000 1.114 55 M CB -0.130 32.457 32.600 -0.022 0.000 1.361 55 M HN -0.136 nan 8.290 nan 0.000 0.408 56 K N 0.878 121.253 120.400 -0.042 0.000 2.147 56 K HA -0.028 4.293 4.320 0.001 0.000 0.205 56 K C 1.618 178.201 176.600 -0.029 0.000 1.049 56 K CA 1.580 57.842 56.287 -0.042 0.000 0.936 56 K CB -0.260 32.217 32.500 -0.039 0.000 0.722 56 K HN 0.281 nan 8.250 nan 0.000 0.446 57 A N -0.305 122.505 122.820 -0.016 0.000 2.208 57 A HA 0.097 4.417 4.320 0.001 0.000 0.209 57 A C 0.816 178.409 177.584 0.014 0.000 1.161 57 A CA 0.372 52.409 52.037 -0.000 0.000 0.782 57 A CB -0.228 18.776 19.000 0.006 0.000 0.816 57 A HN 0.232 nan 8.150 nan 0.000 0.477 58 S N 0.150 115.855 115.700 0.009 0.000 2.422 58 S HA 0.222 4.693 4.470 0.001 0.000 0.283 58 S C 0.990 175.614 174.600 0.039 0.000 1.163 58 S CA -0.184 58.041 58.200 0.042 0.000 1.054 58 S CB 0.678 63.898 63.200 0.033 0.000 0.967 58 S HN 0.440 nan 8.310 nan 0.000 0.499 59 E N 4.099 124.338 120.200 0.064 0.000 2.110 59 E HA -0.131 4.220 4.350 0.001 0.000 0.193 59 E C 1.005 177.664 176.600 0.099 0.000 0.988 59 E CA 1.873 58.311 56.400 0.064 0.000 0.804 59 E CB -0.079 29.659 29.700 0.064 0.000 0.745 59 E HN 0.751 nan 8.360 nan 0.000 0.458 60 D N -0.304 120.196 120.400 0.166 0.000 2.144 60 D HA -0.138 4.502 4.640 0.001 0.000 0.200 60 D C 1.872 178.327 176.300 0.258 0.000 0.978 60 D CA 0.698 54.863 54.000 0.275 0.000 0.833 60 D CB -0.282 40.758 40.800 0.401 0.000 0.961 60 D HN 0.209 nan 8.370 nan 0.000 0.470 61 L N 1.146 122.380 121.223 0.019 0.000 2.093 61 L HA -0.111 4.229 4.340 0.001 0.000 0.208 61 L C 2.062 178.855 176.870 -0.129 0.000 1.085 61 L CA 1.692 56.279 54.840 -0.422 0.000 0.755 61 L CB -0.354 41.372 42.059 -0.556 0.000 0.904 61 L HN -0.137 nan 8.230 nan 0.000 0.435 62 K N -0.455 119.918 120.400 -0.045 0.000 2.026 62 K HA -0.221 4.099 4.320 0.001 0.000 0.208 62 K C 2.143 178.757 176.600 0.023 0.000 1.048 62 K CA 1.669 57.944 56.287 -0.020 0.000 0.929 62 K CB -0.060 32.436 32.500 -0.006 0.000 0.713 62 K HN 0.291 nan 8.250 nan 0.000 0.439 63 K N -0.690 119.754 120.400 0.074 0.000 2.097 63 K HA -0.209 4.111 4.320 0.001 0.000 0.206 63 K C 2.181 178.859 176.600 0.131 0.000 1.049 63 K CA 1.677 58.023 56.287 0.100 0.000 0.933 63 K CB -0.291 32.287 32.500 0.129 0.000 0.717 63 K HN 0.323 nan 8.250 nan 0.000 0.442 64 H N 0.258 119.387 119.070 0.099 0.000 2.321 64 H HA -0.063 4.494 4.556 0.001 0.000 0.300 64 H C 1.999 177.376 175.328 0.081 0.000 1.087 64 H CA 2.058 58.190 56.048 0.139 0.000 1.319 64 H CB -0.516 29.378 29.762 0.220 0.000 1.379 64 H HN 0.211 nan 8.280 nan 0.000 0.501 65 G N -0.101 108.628 108.800 -0.119 0.000 2.450 65 G HA2 -0.223 3.738 3.960 0.001 0.000 0.220 65 G HA3 -0.223 3.738 3.960 0.001 0.000 0.220 65 G C 1.836 176.677 174.900 -0.099 0.000 1.130 65 G CA 1.099 46.104 45.100 -0.157 0.000 0.760 65 G HN 0.399 nan 8.290 nan 0.000 0.557 66 V N 0.595 120.481 119.914 -0.046 0.000 2.407 66 V HA -0.177 3.944 4.120 0.001 0.000 0.248 66 V C 2.943 179.034 176.094 -0.004 0.000 1.055 66 V CA 2.046 64.340 62.300 -0.010 0.000 1.049 66 V CB -0.436 31.395 31.823 0.013 0.000 0.662 66 V HN 0.345 nan 8.190 nan 0.000 0.455 67 R N -0.512 119.975 120.500 -0.022 0.000 2.075 67 R HA -0.105 4.236 4.340 0.001 0.000 0.232 67 R C 2.246 178.537 176.300 -0.014 0.000 1.126 67 R CA 1.367 57.469 56.100 0.004 0.000 0.963 67 R CB -0.619 29.706 30.300 0.042 0.000 0.858 67 R HN 0.387 nan 8.270 nan 0.000 0.435 68 V N 1.648 121.495 119.914 -0.111 0.000 2.261 68 V HA -0.231 3.890 4.120 0.001 0.000 0.246 68 V C 2.303 178.408 176.094 0.019 0.000 1.047 68 V CA 1.726 63.994 62.300 -0.054 0.000 1.015 68 V CB -0.420 31.329 31.823 -0.122 0.000 0.642 68 V HN 0.295 nan 8.190 nan 0.000 0.446 69 L N -0.516 120.737 121.223 0.050 0.000 2.156 69 L HA -0.123 4.218 4.340 0.001 0.000 0.208 69 L C 2.561 179.571 176.870 0.233 0.000 1.095 69 L CA 1.598 56.555 54.840 0.196 0.000 0.770 69 L CB -0.892 41.268 42.059 0.169 0.000 0.914 69 L HN 0.372 nan 8.230 nan 0.000 0.439 70 T N -0.028 114.602 114.554 0.126 0.000 2.821 70 T HA -0.092 4.258 4.350 0.001 0.000 0.267 70 T C 2.040 176.778 174.700 0.062 0.000 1.046 70 T CA 1.203 63.371 62.100 0.115 0.000 1.139 70 T CB -0.079 68.834 68.868 0.074 0.000 0.871 70 T HN 0.424 nan 8.240 nan 0.000 0.454 71 A N 1.315 124.158 122.820 0.039 0.000 1.898 71 A HA 0.020 4.340 4.320 0.001 0.000 0.216 71 A C 2.216 179.759 177.584 -0.069 0.000 1.181 71 A CA 1.151 53.194 52.037 0.009 0.000 0.620 71 A CB -0.758 18.266 19.000 0.041 0.000 0.819 71 A HN 0.402 nan 8.150 nan 0.000 0.442 72 L N 0.181 121.334 121.223 -0.117 0.000 2.046 72 L HA 0.003 4.343 4.340 0.001 0.000 0.208 72 L C 2.381 178.988 176.870 -0.438 0.000 1.077 72 L CA 2.324 56.974 54.840 -0.316 0.000 0.747 72 L CB -1.103 40.757 42.059 -0.333 0.000 0.896 72 L HN 0.293 nan 8.230 nan 0.000 0.432 73 G N -1.048 107.546 108.800 -0.345 0.000 2.442 73 G HA2 -0.264 3.696 3.960 0.001 0.000 0.219 73 G HA3 -0.264 3.696 3.960 0.001 0.000 0.219 73 G C 1.597 176.328 174.900 -0.281 0.000 1.141 73 G CA 0.821 45.615 45.100 -0.510 0.000 0.763 73 G HN 0.640 nan 8.290 nan 0.000 0.554 74 A N 0.588 123.329 122.820 -0.131 0.000 1.933 74 A HA 0.076 4.397 4.320 0.001 0.000 0.218 74 A C 2.391 179.913 177.584 -0.102 0.000 1.175 74 A CA 1.210 53.197 52.037 -0.084 0.000 0.628 74 A CB -0.315 18.668 19.000 -0.030 0.000 0.814 74 A HN 0.379 nan 8.150 nan 0.000 0.444 75 I N -0.326 120.171 120.570 -0.123 0.000 2.142 75 I HA -0.265 3.906 4.170 0.001 0.000 0.240 75 I C 2.370 178.431 176.117 -0.094 0.000 1.078 75 I CA 1.206 62.464 61.300 -0.070 0.000 1.343 75 I CB -0.309 37.625 38.000 -0.110 0.000 1.046 75 I HN 0.289 nan 8.210 nan 0.000 0.405 76 L N 0.330 121.420 121.223 -0.222 0.000 2.083 76 L HA -0.230 4.111 4.340 0.001 0.000 0.209 76 L C 2.391 179.116 176.870 -0.241 0.000 1.083 76 L CA 1.489 56.224 54.840 -0.175 0.000 0.752 76 L CB -0.588 41.258 42.059 -0.356 0.000 0.899 76 L HN 0.187 nan 8.230 nan 0.000 0.433 77 K N -0.268 119.995 120.400 -0.228 0.000 2.362 77 K HA -0.112 4.209 4.320 0.001 0.000 0.200 77 K C 1.811 178.264 176.600 -0.244 0.000 1.046 77 K CA 0.615 56.783 56.287 -0.199 0.000 0.952 77 K CB 0.055 32.480 32.500 -0.124 0.000 0.753 77 K HN 0.102 nan 8.250 nan 0.000 0.466 78 K N 0.988 121.249 120.400 -0.232 0.000 2.432 78 K HA -0.009 4.311 4.320 0.001 0.000 0.196 78 K C -0.016 176.332 176.600 -0.419 0.000 1.038 78 K CA 0.432 56.588 56.287 -0.220 0.000 0.986 78 K CB 0.083 32.535 32.500 -0.079 0.000 0.782 78 K HN 0.117 nan 8.250 nan 0.000 0.485 79 K N -0.088 119.774 120.400 -0.895 0.000 3.148 79 K HA -0.252 4.069 4.320 0.001 0.000 0.267 79 K C 0.660 176.612 176.600 -1.079 0.000 0.996 79 K CA 0.314 55.413 56.287 -1.980 0.000 0.737 79 K CB -1.950 29.590 32.500 -1.600 0.000 1.308 79 K HN 0.510 nan 8.250 nan 0.000 0.470 80 G N -0.387 108.042 108.800 -0.619 0.000 2.234 80 G HA2 -0.305 3.656 3.960 0.001 0.000 0.235 80 G HA3 -0.305 3.656 3.960 0.001 0.000 0.235 80 G C -0.067 174.343 174.900 -0.817 0.000 0.997 80 G CA 0.371 45.181 45.100 -0.483 0.000 0.623 80 G HN 0.585 nan 8.290 nan 0.000 0.514 81 H N 1.216 120.028 119.070 -0.431 0.000 2.640 81 H HA 0.436 4.992 4.556 0.001 0.000 0.220 81 H C 1.297 176.516 175.328 -0.182 0.000 1.852 81 H CA 0.394 56.273 56.048 -0.283 0.000 1.275 81 H CB -0.442 29.206 29.762 -0.191 0.000 1.675 81 H HN 0.765 nan 8.280 nan 0.000 0.523 82 H N -0.200 118.881 119.070 0.019 0.000 2.512 82 H HA 0.080 4.637 4.556 0.001 0.000 0.276 82 H C 0.833 176.177 175.328 0.028 0.000 1.126 82 H CA -0.176 55.882 56.048 0.018 0.000 1.060 82 H CB 0.603 30.378 29.762 0.021 0.000 1.646 82 H HN 0.480 nan 8.280 nan 0.000 0.571 83 E N 1.758 122.077 120.200 0.198 0.000 2.058 83 E HA -0.208 4.143 4.350 0.001 0.000 0.194 83 E C 1.988 178.653 176.600 0.108 0.000 0.997 83 E CA 1.325 57.816 56.400 0.151 0.000 0.801 83 E CB -0.420 29.329 29.700 0.083 0.000 0.746 83 E HN 0.478 nan 8.360 nan 0.000 0.450 84 A N 1.368 124.240 122.820 0.087 0.000 1.930 84 A HA -0.180 4.140 4.320 0.001 0.000 0.217 84 A C 2.005 179.630 177.584 0.068 0.000 1.175 84 A CA 1.703 53.779 52.037 0.064 0.000 0.627 84 A CB -0.383 18.645 19.000 0.047 0.000 0.815 84 A HN 0.229 nan 8.150 nan 0.000 0.443 85 E N 0.050 120.299 120.200 0.082 0.000 2.107 85 E HA 0.003 4.354 4.350 0.001 0.000 0.191 85 E C 1.851 178.493 176.600 0.070 0.000 0.982 85 E CA 0.617 57.060 56.400 0.073 0.000 0.809 85 E CB -0.245 29.498 29.700 0.072 0.000 0.756 85 E HN 0.587 nan 8.360 nan 0.000 0.459 86 L N 0.542 121.803 121.223 0.064 0.000 2.217 86 L HA -0.110 4.231 4.340 0.001 0.000 0.211 86 L C 2.103 178.997 176.870 0.040 0.000 1.107 86 L CA 0.945 55.799 54.840 0.023 0.000 0.783 86 L CB -0.299 41.736 42.059 -0.040 0.000 0.919 86 L HN 0.119 nan 8.230 nan 0.000 0.442 87 K N 0.282 120.715 120.400 0.055 0.000 1.991 87 K HA -0.171 4.149 4.320 0.001 0.000 0.212 87 K C -0.327 176.315 176.600 0.069 0.000 1.049 87 K CA 1.804 58.125 56.287 0.056 0.000 0.932 87 K CB -1.060 31.471 32.500 0.051 0.000 0.717 87 K HN 0.293 nan 8.250 nan 0.000 0.441 88 P HA -0.166 nan 4.420 nan 0.000 0.217 88 P C 1.553 178.931 177.300 0.130 0.000 1.151 88 P CA 0.972 64.122 63.100 0.084 0.000 0.828 88 P CB -0.030 31.716 31.700 0.077 0.000 0.788 89 L N 0.156 121.468 121.223 0.148 0.000 2.046 89 L HA -0.112 4.229 4.340 0.001 0.000 0.208 89 L C 2.246 179.281 176.870 0.275 0.000 1.077 89 L CA 2.406 57.384 54.840 0.230 0.000 0.747 89 L CB -1.470 40.680 42.059 0.151 0.000 0.896 89 L HN -0.063 nan 8.230 nan 0.000 0.432 90 A N -0.618 122.300 122.820 0.163 0.000 1.898 90 A HA -0.267 4.054 4.320 0.001 0.000 0.216 90 A C 2.235 179.974 177.584 0.258 0.000 1.181 90 A CA 1.585 53.757 52.037 0.224 0.000 0.620 90 A CB -0.570 18.502 19.000 0.118 0.000 0.819 90 A HN 0.652 nan 8.150 nan 0.000 0.442 91 Q N -0.450 119.435 119.800 0.142 0.000 2.084 91 Q HA -0.224 4.116 4.340 0.001 0.000 0.202 91 Q C 1.245 177.239 176.000 -0.009 0.000 0.978 91 Q CA 1.802 57.639 55.803 0.056 0.000 0.844 91 Q CB -0.153 28.602 28.738 0.028 0.000 0.898 91 Q HN 0.587 nan 8.270 nan 0.000 0.426 92 D N -0.466 119.950 120.400 0.027 0.000 2.097 92 D HA -0.149 4.491 4.640 0.001 0.000 0.195 92 D C 1.733 177.884 176.300 -0.248 0.000 0.989 92 D CA 1.354 55.269 54.000 -0.141 0.000 0.827 92 D CB -0.338 40.452 40.800 -0.018 0.000 0.966 92 D HN 0.429 nan 8.370 nan 0.000 0.456 93 H N 0.081 119.186 119.070 0.059 0.000 2.462 93 H HA 0.161 4.718 4.556 0.001 0.000 0.292 93 H C 1.893 177.160 175.328 -0.101 0.000 1.049 93 H CA 1.167 57.307 56.048 0.153 0.000 1.334 93 H CB -0.008 29.952 29.762 0.330 0.000 1.404 93 H HN 0.113 nan 8.280 nan 0.000 0.544 94 A N -0.498 122.223 122.820 -0.165 0.000 1.855 94 A HA -0.086 4.235 4.320 0.001 0.000 0.213 94 A C 2.175 179.275 177.584 -0.806 0.000 1.195 94 A CA 1.907 53.437 52.037 -0.845 0.000 0.610 94 A CB -0.423 18.239 19.000 -0.564 0.000 0.837 94 A HN 0.386 nan 8.150 nan 0.000 0.444 95 T N -1.594 112.693 114.554 -0.445 0.000 3.034 95 T HA 0.101 4.452 4.350 0.001 0.000 0.248 95 T C 1.893 176.399 174.700 -0.324 0.000 1.040 95 T CA 1.050 62.937 62.100 -0.355 0.000 1.107 95 T CB 0.206 68.940 68.868 -0.223 0.000 0.932 95 T HN 0.461 nan 8.240 nan 0.000 0.474 96 K N 0.205 120.367 120.400 -0.397 0.000 2.099 96 K HA -0.008 4.313 4.320 0.001 0.000 0.203 96 K C 1.926 178.280 176.600 -0.409 0.000 1.047 96 K CA 0.791 56.807 56.287 -0.450 0.000 0.963 96 K CB 0.147 32.256 32.500 -0.651 0.000 0.759 96 K HN 0.288 nan 8.250 nan 0.000 0.451 97 H N 0.560 119.481 119.070 -0.249 0.000 2.582 97 H HA 0.155 4.712 4.556 0.001 0.000 0.269 97 H C -0.123 175.079 175.328 -0.211 0.000 0.962 97 H CA 0.379 56.280 56.048 -0.245 0.000 1.230 97 H CB 0.520 30.089 29.762 -0.322 0.000 1.445 97 H HN -0.000 nan 8.280 nan 0.000 0.528 98 K N 0.833 121.099 120.400 -0.223 0.000 3.619 98 K HA -0.119 4.202 4.320 0.001 0.000 0.275 98 K C -0.798 175.773 176.600 -0.049 0.000 0.993 98 K CA 0.206 56.305 56.287 -0.314 0.000 0.787 98 K CB -2.007 30.376 32.500 -0.194 0.000 1.431 98 K HN 0.267 nan 8.250 nan 0.000 0.451 99 I N 2.291 122.893 120.570 0.053 0.000 2.328 99 I HA 0.239 4.410 4.170 0.001 0.000 0.287 99 I C -1.631 174.675 176.117 0.315 0.000 1.012 99 I CA -2.710 58.733 61.300 0.238 0.000 1.195 99 I CB 0.851 39.099 38.000 0.413 0.000 1.350 99 I HN 0.004 nan 8.210 nan 0.000 0.464 100 P HA 0.208 nan 4.420 nan 0.000 0.274 100 P C 1.245 178.585 177.300 0.066 0.000 1.237 100 P CA -0.412 62.682 63.100 -0.010 0.000 0.793 100 P CB 1.459 32.966 31.700 -0.322 0.000 0.977 101 I N 0.973 121.579 120.570 0.061 0.000 2.264 101 I HA -0.232 3.938 4.170 0.001 0.000 0.248 101 I C 2.245 178.308 176.117 -0.091 0.000 1.111 101 I CA 1.797 63.096 61.300 -0.002 0.000 1.382 101 I CB -1.152 36.819 38.000 -0.048 0.000 1.060 101 I HN 0.582 nan 8.210 nan 0.000 0.418 102 K N 0.411 120.703 120.400 -0.179 0.000 2.103 102 K HA -0.235 4.086 4.320 0.001 0.000 0.207 102 K C 2.204 178.488 176.600 -0.528 0.000 1.048 102 K CA 1.597 57.668 56.287 -0.360 0.000 0.930 102 K CB -0.151 32.148 32.500 -0.335 0.000 0.716 102 K HN 0.148 nan 8.250 nan 0.000 0.444 103 Y N 1.071 121.140 120.300 -0.384 0.000 2.337 103 Y HA -0.029 4.522 4.550 0.001 0.000 0.293 103 Y C 2.013 177.904 175.900 -0.014 0.000 1.123 103 Y CA 0.406 58.396 58.100 -0.183 0.000 1.201 103 Y CB -0.416 38.117 38.460 0.122 0.000 1.011 103 Y HN 0.016 nan 8.280 nan 0.000 0.545 104 L N -0.428 120.896 121.223 0.168 0.000 2.141 104 L HA -0.184 4.156 4.340 0.001 0.000 0.209 104 L C 2.125 179.062 176.870 0.113 0.000 1.094 104 L CA 1.273 56.212 54.840 0.164 0.000 0.763 104 L CB -0.479 41.646 42.059 0.109 0.000 0.908 104 L HN 0.192 nan 8.230 nan 0.000 0.437 105 E N -0.086 120.108 120.200 -0.009 0.000 2.051 105 E HA -0.196 4.155 4.350 0.001 0.000 0.192 105 E C 2.159 178.828 176.600 0.115 0.000 0.991 105 E CA 1.192 57.594 56.400 0.002 0.000 0.799 105 E CB -0.098 29.537 29.700 -0.108 0.000 0.748 105 E HN 0.307 nan 8.360 nan 0.000 0.449 106 F N 0.714 120.666 119.950 0.004 0.000 2.134 106 F HA -0.143 4.385 4.527 0.001 0.000 0.299 106 F C 2.277 178.102 175.800 0.042 0.000 1.097 106 F CA 0.618 58.558 58.000 -0.100 0.000 1.264 106 F CB -0.686 38.118 39.000 -0.327 0.000 1.001 106 F HN 0.039 nan 8.300 nan 0.000 0.479 107 I N -0.992 119.743 120.570 0.275 0.000 2.546 107 I HA -0.239 3.932 4.170 0.001 0.000 0.255 107 I C 2.200 178.417 176.117 0.167 0.000 1.163 107 I CA 0.790 62.209 61.300 0.199 0.000 1.457 107 I CB -0.186 37.932 38.000 0.198 0.000 1.092 107 I HN -0.005 nan 8.210 nan 0.000 0.434 108 S N 0.661 116.466 115.700 0.175 0.000 2.368 108 S HA -0.221 4.250 4.470 0.001 0.000 0.225 108 S C 1.703 176.405 174.600 0.170 0.000 1.030 108 S CA 1.536 59.830 58.200 0.157 0.000 0.999 108 S CB -0.264 63.028 63.200 0.154 0.000 0.844 108 S HN 0.518 nan 8.310 nan 0.000 0.459 109 E N 1.298 121.612 120.200 0.190 0.000 2.110 109 E HA -0.099 4.252 4.350 0.001 0.000 0.193 109 E C 2.314 179.025 176.600 0.186 0.000 0.988 109 E CA 1.033 57.551 56.400 0.197 0.000 0.804 109 E CB -0.256 29.583 29.700 0.232 0.000 0.745 109 E HN 0.515 nan 8.360 nan 0.000 0.458 110 A N 0.953 123.868 122.820 0.159 0.000 1.898 110 A HA -0.164 4.157 4.320 0.001 0.000 0.216 110 A C 2.167 179.827 177.584 0.126 0.000 1.181 110 A CA 1.033 53.136 52.037 0.109 0.000 0.620 110 A CB -0.542 18.485 19.000 0.044 0.000 0.819 110 A HN 0.138 nan 8.150 nan 0.000 0.442 111 I N -0.350 120.293 120.570 0.123 0.000 2.163 111 I HA -0.278 3.893 4.170 0.001 0.000 0.243 111 I C 2.310 178.487 176.117 0.099 0.000 1.085 111 I CA 1.465 62.834 61.300 0.115 0.000 1.347 111 I CB -0.308 37.779 38.000 0.145 0.000 1.044 111 I HN 0.297 nan 8.210 nan 0.000 0.408 112 I N -0.118 120.553 120.570 0.168 0.000 2.226 112 I HA -0.346 3.824 4.170 0.001 0.000 0.245 112 I C 2.640 178.871 176.117 0.190 0.000 1.100 112 I CA 1.603 63.043 61.300 0.233 0.000 1.374 112 I CB -0.509 37.678 38.000 0.312 0.000 1.057 112 I HN 0.315 nan 8.210 nan 0.000 0.413 113 H N 0.404 119.530 119.070 0.093 0.000 2.321 113 H HA -0.139 4.418 4.556 0.001 0.000 0.300 113 H C 2.153 177.513 175.328 0.054 0.000 1.087 113 H CA 2.014 58.106 56.048 0.073 0.000 1.319 113 H CB 0.006 29.789 29.762 0.036 0.000 1.379 113 H HN 0.037 nan 8.280 nan 0.000 0.501 114 V N 0.708 120.690 119.914 0.113 0.000 2.358 114 V HA -0.224 3.897 4.120 0.001 0.000 0.246 114 V C 2.611 178.638 176.094 -0.112 0.000 1.047 114 V CA 1.710 64.014 62.300 0.007 0.000 1.035 114 V CB -0.531 31.311 31.823 0.031 0.000 0.658 114 V HN 0.432 nan 8.190 nan 0.000 0.452 115 L N -0.389 120.711 121.223 -0.205 0.000 2.083 115 L HA -0.208 4.133 4.340 0.001 0.000 0.209 115 L C 2.577 179.215 176.870 -0.386 0.000 1.083 115 L CA 2.129 56.709 54.840 -0.434 0.000 0.752 115 L CB -0.862 40.548 42.059 -1.083 0.000 0.899 115 L HN 0.483 nan 8.230 nan 0.000 0.433 116 H N -0.303 118.600 119.070 -0.279 0.000 2.387 116 H HA -0.127 4.430 4.556 0.001 0.000 0.299 116 H C 2.369 177.660 175.328 -0.061 0.000 1.090 116 H CA 1.866 57.969 56.048 0.092 0.000 1.332 116 H CB 0.211 30.062 29.762 0.149 0.000 1.386 116 H HN 0.128 nan 8.280 nan 0.000 0.516 117 S N -0.153 115.459 115.700 -0.146 0.000 2.357 117 S HA -0.036 4.435 4.470 0.001 0.000 0.221 117 S C 2.050 176.497 174.600 -0.255 0.000 1.031 117 S CA 1.189 59.264 58.200 -0.209 0.000 0.982 117 S CB -0.014 63.063 63.200 -0.206 0.000 0.853 117 S HN 0.461 nan 8.310 nan 0.000 0.458 118 R N -0.104 120.205 120.500 -0.320 0.000 2.140 118 R HA 0.121 4.462 4.340 0.001 0.000 0.213 118 R C 0.271 176.163 176.300 -0.679 0.000 1.059 118 R CA 0.754 56.537 56.100 -0.528 0.000 1.000 118 R CB 0.096 29.968 30.300 -0.713 0.000 0.910 118 R HN 0.357 nan 8.270 nan 0.000 0.455 119 H N -0.011 119.010 119.070 -0.082 0.000 2.551 119 H HA 0.191 4.747 4.556 0.001 0.000 0.238 119 H C -1.886 173.456 175.328 0.024 0.000 1.345 119 H CA -2.009 54.026 56.048 -0.022 0.000 1.105 119 H CB 0.915 30.666 29.762 -0.017 0.000 1.805 119 H HN 0.093 nan 8.280 nan 0.000 0.553 120 P HA -0.106 nan 4.420 nan 0.000 0.221 120 P C 1.714 179.051 177.300 0.062 0.000 1.145 120 P CA 1.009 64.113 63.100 0.006 0.000 0.795 120 P CB 0.030 31.682 31.700 -0.079 0.000 0.775 121 G N -0.393 108.455 108.800 0.081 0.000 2.534 121 G HA2 -0.142 3.819 3.960 0.001 0.000 0.217 121 G HA3 -0.142 3.819 3.960 0.001 0.000 0.217 121 G C 1.308 176.265 174.900 0.095 0.000 1.128 121 G CA 0.323 45.468 45.100 0.074 0.000 0.784 121 G HN 0.287 nan 8.290 nan 0.000 0.542 122 N N -1.096 117.701 118.700 0.161 0.000 2.240 122 N HA 0.149 4.890 4.740 0.001 0.000 0.240 122 N C -0.978 174.712 175.510 0.299 0.000 1.277 122 N CA -0.266 52.888 53.050 0.174 0.000 0.873 122 N CB 0.956 39.532 38.487 0.148 0.000 1.222 122 N HN 0.183 nan 8.380 nan 0.000 0.507 123 F N 1.098 121.085 119.950 0.062 0.000 2.556 123 F HA 0.402 4.930 4.527 0.001 0.000 0.384 123 F C 0.959 176.789 175.800 0.051 0.000 1.493 123 F CA -0.778 57.266 58.000 0.073 0.000 1.119 123 F CB 0.194 39.258 39.000 0.106 0.000 1.280 123 F HN -0.151 nan 8.300 nan 0.000 0.525 124 G N 0.393 109.189 108.800 -0.007 0.000 2.525 124 G HA2 0.336 4.297 3.960 0.001 0.000 0.276 124 G HA3 0.336 4.297 3.960 0.001 0.000 0.276 124 G C 1.145 175.959 174.900 -0.143 0.000 1.388 124 G CA 0.098 45.170 45.100 -0.047 0.000 1.050 124 G HN 0.440 nan 8.290 nan 0.000 0.520 125 A N -0.816 121.949 122.820 -0.092 0.000 1.902 125 A HA -0.044 4.277 4.320 0.001 0.000 0.217 125 A C 2.037 179.531 177.584 -0.150 0.000 1.181 125 A CA 2.223 54.196 52.037 -0.107 0.000 0.623 125 A CB -0.511 18.456 19.000 -0.055 0.000 0.818 125 A HN 0.508 nan 8.150 nan 0.000 0.443 126 D N 0.079 120.407 120.400 -0.119 0.000 2.117 126 D HA -0.044 4.597 4.640 0.001 0.000 0.197 126 D C 2.215 178.421 176.300 -0.156 0.000 0.987 126 D CA 1.571 55.503 54.000 -0.113 0.000 0.829 126 D CB -0.425 40.328 40.800 -0.078 0.000 0.961 126 D HN 0.417 nan 8.370 nan 0.000 0.460 127 A N 0.602 123.306 122.820 -0.192 0.000 1.930 127 A HA -0.207 4.113 4.320 0.001 0.000 0.217 127 A C 2.130 179.427 177.584 -0.478 0.000 1.175 127 A CA 1.675 53.580 52.037 -0.220 0.000 0.627 127 A CB -0.635 18.286 19.000 -0.132 0.000 0.815 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 Q N -0.505 118.812 119.800 -0.804 0.000 2.079 128 Q HA -0.087 4.254 4.340 0.001 0.000 0.200 128 Q C 2.009 177.821 176.000 -0.314 0.000 0.974 128 Q CA 1.585 56.833 55.803 -0.926 0.000 0.840 128 Q CB -0.532 27.775 28.738 -0.718 0.000 0.898 128 Q HN 0.549 nan 8.270 nan 0.000 0.430 129 G N 0.263 108.930 108.800 -0.222 0.000 2.422 129 G HA2 -0.256 3.705 3.960 0.001 0.000 0.218 129 G HA3 -0.256 3.705 3.960 0.001 0.000 0.218 129 G C 1.436 176.265 174.900 -0.118 0.000 1.146 129 G CA 0.838 45.862 45.100 -0.127 0.000 0.769 129 G HN 0.496 nan 8.290 nan 0.000 0.547 130 A N 0.227 122.966 122.820 -0.136 0.000 1.898 130 A HA 0.059 4.380 4.320 0.001 0.000 0.216 130 A C 2.303 179.820 177.584 -0.111 0.000 1.181 130 A CA 2.159 54.110 52.037 -0.144 0.000 0.620 130 A CB -0.342 18.584 19.000 -0.123 0.000 0.819 130 A HN 0.392 nan 8.150 nan 0.000 0.442 131 M N 0.633 120.227 119.600 -0.011 0.000 2.175 131 M HA -0.109 4.371 4.480 0.001 0.000 0.264 131 M C 1.666 178.009 176.300 0.072 0.000 1.063 131 M CA 2.164 57.529 55.300 0.108 0.000 1.119 131 M CB -0.814 32.017 32.600 0.385 0.000 1.377 131 M HN 0.502 nan 8.290 nan 0.000 0.415 132 N N 0.021 118.750 118.700 0.047 0.000 2.104 132 N HA -0.171 4.569 4.740 0.001 0.000 0.190 132 N C 1.541 177.052 175.510 0.000 0.000 1.024 132 N CA 1.765 54.841 53.050 0.043 0.000 0.853 132 N CB -0.107 38.394 38.487 0.024 0.000 1.008 132 N HN 0.440 nan 8.380 nan 0.000 0.424 133 K N -0.313 120.051 120.400 -0.061 0.000 2.057 133 K HA -0.037 4.284 4.320 0.001 0.000 0.207 133 K C 2.014 178.552 176.600 -0.104 0.000 1.049 133 K CA 1.177 57.406 56.287 -0.097 0.000 0.931 133 K CB -0.260 32.137 32.500 -0.171 0.000 0.714 133 K HN 0.297 nan 8.250 nan 0.000 0.440 134 A N 1.391 124.118 122.820 -0.154 0.000 1.902 134 A HA -0.130 4.191 4.320 0.001 0.000 0.217 134 A C 2.093 179.723 177.584 0.076 0.000 1.181 134 A CA 1.259 53.234 52.037 -0.103 0.000 0.623 134 A CB -0.554 18.372 19.000 -0.123 0.000 0.818 134 A HN 0.163 nan 8.150 nan 0.000 0.443 135 L N -1.073 120.191 121.223 0.068 0.000 2.156 135 L HA -0.129 4.212 4.340 0.001 0.000 0.208 135 L C 2.581 179.557 176.870 0.177 0.000 1.095 135 L CA 1.505 56.425 54.840 0.133 0.000 0.770 135 L CB -0.441 41.681 42.059 0.107 0.000 0.914 135 L HN 0.587 nan 8.230 nan 0.000 0.439 136 E N 0.693 120.950 120.200 0.095 0.000 2.077 136 E HA -0.267 4.084 4.350 0.001 0.000 0.193 136 E C 2.210 178.848 176.600 0.063 0.000 0.989 136 E CA 1.055 57.492 56.400 0.061 0.000 0.800 136 E CB 0.029 29.744 29.700 0.023 0.000 0.746 136 E HN 0.295 nan 8.360 nan 0.000 0.452 137 L N 0.459 121.738 121.223 0.093 0.000 2.017 137 L HA -0.114 4.227 4.340 0.001 0.000 0.208 137 L C 2.123 179.091 176.870 0.164 0.000 1.073 137 L CA 1.768 56.687 54.840 0.130 0.000 0.745 137 L CB -0.798 41.370 42.059 0.182 0.000 0.894 137 L HN 0.274 nan 8.230 nan 0.000 0.432 138 F N 0.530 120.496 119.950 0.027 0.000 2.095 138 F HA -0.213 4.315 4.527 0.001 0.000 0.298 138 F C 2.502 178.227 175.800 -0.124 0.000 1.104 138 F CA 1.828 59.768 58.000 -0.100 0.000 1.232 138 F CB -0.338 38.597 39.000 -0.107 0.000 0.987 138 F HN 0.016 nan 8.300 nan 0.000 0.475 139 R N 0.351 120.736 120.500 -0.193 0.000 2.092 139 R HA -0.143 4.198 4.340 0.001 0.000 0.231 139 R C 2.397 178.527 176.300 -0.283 0.000 1.119 139 R CA 1.465 57.363 56.100 -0.337 0.000 0.970 139 R CB -0.487 29.752 30.300 -0.103 0.000 0.864 139 R HN 0.334 nan 8.270 nan 0.000 0.440 140 K N 0.991 121.303 120.400 -0.147 0.000 2.057 140 K HA -0.175 4.146 4.320 0.001 0.000 0.207 140 K C 1.120 177.638 176.600 -0.137 0.000 1.049 140 K CA 1.948 58.170 56.287 -0.109 0.000 0.931 140 K CB 0.056 32.531 32.500 -0.042 0.000 0.714 140 K HN -0.002 nan 8.250 nan 0.000 0.440 141 D N 0.733 121.053 120.400 -0.135 0.000 2.149 141 D HA -0.081 4.560 4.640 0.001 0.000 0.201 141 D C 1.942 178.095 176.300 -0.246 0.000 0.972 141 D CA 0.876 54.809 54.000 -0.112 0.000 0.835 141 D CB -0.061 40.758 40.800 0.031 0.000 0.966 141 D HN 0.280 nan 8.370 nan 0.000 0.476 142 I N 1.095 121.383 120.570 -0.470 0.000 2.226 142 I HA -0.270 3.900 4.170 0.001 0.000 0.245 142 I C 2.395 178.155 176.117 -0.596 0.000 1.100 142 I CA 1.035 61.960 61.300 -0.624 0.000 1.374 142 I CB -0.183 37.243 38.000 -0.956 0.000 1.057 142 I HN -0.064 nan 8.210 nan 0.000 0.413 143 A N 0.666 123.216 122.820 -0.450 0.000 1.933 143 A HA -0.169 4.152 4.320 0.001 0.000 0.218 143 A C 2.526 180.052 177.584 -0.096 0.000 1.175 143 A CA 1.853 53.733 52.037 -0.261 0.000 0.628 143 A CB -0.756 18.146 19.000 -0.164 0.000 0.814 143 A HN 0.446 nan 8.150 nan 0.000 0.444 144 A N -0.382 122.379 122.820 -0.099 0.000 1.898 144 A HA -0.118 4.203 4.320 0.001 0.000 0.216 144 A C 2.077 179.663 177.584 0.003 0.000 1.181 144 A CA 2.230 54.246 52.037 -0.035 0.000 0.620 144 A CB -0.358 18.622 19.000 -0.033 0.000 0.819 144 A HN 0.430 nan 8.150 nan 0.000 0.442 145 K N -1.213 119.177 120.400 -0.018 0.000 2.097 145 K HA -0.099 4.222 4.320 0.001 0.000 0.205 145 K C 1.719 178.424 176.600 0.175 0.000 1.050 145 K CA 1.224 57.539 56.287 0.047 0.000 0.938 145 K CB -0.547 31.961 32.500 0.013 0.000 0.718 145 K HN 0.436 nan 8.250 nan 0.000 0.442 146 Y N 1.242 121.553 120.300 0.019 0.000 2.114 146 Y HA -0.228 4.323 4.550 0.001 0.000 0.282 146 Y C 2.199 178.130 175.900 0.052 0.000 1.165 146 Y CA 1.414 59.563 58.100 0.082 0.000 1.148 146 Y CB -0.678 37.834 38.460 0.087 0.000 0.972 146 Y HN 0.144 nan 8.280 nan 0.000 0.504 147 K N 0.412 120.915 120.400 0.172 0.000 2.057 147 K HA -0.195 4.126 4.320 0.001 0.000 0.207 147 K C 1.884 178.521 176.600 0.063 0.000 1.049 147 K CA 1.668 58.001 56.287 0.076 0.000 0.931 147 K CB -0.074 32.448 32.500 0.036 0.000 0.714 147 K HN 0.368 nan 8.250 nan 0.000 0.440 148 E N 0.396 120.636 120.200 0.066 0.000 2.110 148 E HA -0.181 4.170 4.350 0.001 0.000 0.193 148 E C 1.812 178.443 176.600 0.053 0.000 0.988 148 E CA 1.095 57.524 56.400 0.049 0.000 0.804 148 E CB -0.012 29.714 29.700 0.044 0.000 0.745 148 E HN 0.305 nan 8.360 nan 0.000 0.458 149 L N -0.701 120.570 121.223 0.079 0.000 2.554 149 L HA 0.094 4.434 4.340 0.001 0.000 0.226 149 L C 1.398 178.298 176.870 0.051 0.000 1.137 149 L CA 0.471 55.348 54.840 0.063 0.000 0.863 149 L CB 0.101 42.210 42.059 0.084 0.000 0.985 149 L HN 0.348 nan 8.230 nan 0.000 0.451 150 G N -0.977 107.859 108.800 0.061 0.000 2.159 150 G HA2 -0.331 3.629 3.960 0.001 0.000 0.227 150 G HA3 -0.331 3.629 3.960 0.001 0.000 0.227 150 G C -0.171 174.777 174.900 0.079 0.000 0.986 150 G CA -0.348 44.780 45.100 0.047 0.000 0.651 150 G HN 0.218 nan 8.290 nan 0.000 0.523 151 Y N 1.241 121.488 120.300 -0.087 0.000 2.331 151 Y HA 0.562 5.113 4.550 0.001 0.000 0.338 151 Y C 1.319 177.151 175.900 -0.114 0.000 0.992 151 Y CA -0.342 57.658 58.100 -0.166 0.000 1.121 151 Y CB 1.519 39.765 38.460 -0.357 0.000 1.184 151 Y HN 0.207 nan 8.280 nan 0.000 0.469 152 Q N 4.954 124.451 119.800 -0.504 0.000 2.119 152 Q HA 0.162 4.503 4.340 0.001 0.000 0.201 152 Q C 0.960 176.595 176.000 -0.608 0.000 0.972 152 Q CA 1.218 56.759 55.803 -0.438 0.000 0.847 152 Q CB -0.270 28.324 28.738 -0.239 0.000 0.903 152 Q HN 1.109 nan 8.270 nan 0.000 0.433 153 G N 0.000 107.981 108.800 -1.365 0.000 5.446 153 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 153 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 153 G CA 0.000 44.578 45.100 -0.870 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925