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 2spl_1_A DATA FIRST_RESID 0 DATA SEQUENCE MVLSEGEWQL VLHVWAKVEA DVAGHGQDIF IRLFKSHPET LEKFDRFKHL DATA SEQUENCE KTEAEMKASE DLKKHGVTVL TALGAILKKK GHHEAELKPL AQSHATKHKI 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 0.000 176.300 176.300 0.001 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 0 M CB 0.000 32.590 32.600 -0.018 0.000 1.302 1 V N 2.178 122.086 119.914 -0.010 0.000 2.569 1 V HA 0.496 4.615 4.120 -0.001 0.000 0.301 1 V C -0.757 175.322 176.094 -0.025 0.000 1.044 1 V CA -0.561 61.746 62.300 0.012 0.000 0.874 1 V CB 1.896 33.729 31.823 0.016 0.000 1.002 1 V HN 0.685 nan 8.190 nan 0.000 0.424 2 L N 3.879 125.069 121.223 -0.055 0.000 2.418 2 L HA 0.526 4.865 4.340 -0.001 0.000 0.265 2 L C 1.003 177.820 176.870 -0.088 0.000 1.143 2 L CA 0.770 55.453 54.840 -0.263 0.000 0.809 2 L CB 1.617 43.113 42.059 -0.938 0.000 1.124 2 L HN 0.888 nan 8.230 nan 0.000 0.456 3 S N 0.341 115.983 115.700 -0.097 0.000 2.655 3 S HA 0.185 4.655 4.470 -0.001 0.000 0.265 3 S C 0.910 175.581 174.600 0.119 0.000 1.240 3 S CA -0.197 58.018 58.200 0.026 0.000 0.986 3 S CB 0.832 64.030 63.200 -0.003 0.000 0.985 3 S HN 0.615 nan 8.310 nan 0.000 0.562 4 E N 0.922 121.226 120.200 0.173 0.000 2.150 4 E HA 0.035 4.384 4.350 -0.001 0.000 0.193 4 E C 1.961 178.658 176.600 0.161 0.000 0.985 4 E CA 1.654 58.195 56.400 0.235 0.000 0.814 4 E CB -1.134 28.657 29.700 0.151 0.000 0.752 4 E HN 0.822 nan 8.360 nan 0.000 0.466 5 G N 0.269 109.114 108.800 0.075 0.000 2.422 5 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.218 5 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.218 5 G C 1.401 176.311 174.900 0.016 0.000 1.146 5 G CA 0.795 45.920 45.100 0.041 0.000 0.769 5 G HN 0.354 nan 8.290 nan 0.000 0.547 6 E N -0.294 119.877 120.200 -0.049 0.000 2.031 6 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 6 E C 2.204 178.731 176.600 -0.122 0.000 0.994 6 E CA 0.885 57.198 56.400 -0.146 0.000 0.800 6 E CB -0.250 29.272 29.700 -0.296 0.000 0.752 6 E HN 0.690 nan 8.360 nan 0.000 0.447 7 W N 1.596 122.910 121.300 0.024 0.000 2.350 7 W HA -0.197 4.462 4.660 -0.001 0.000 0.289 7 W C 2.459 179.006 176.519 0.047 0.000 1.215 7 W CA 0.752 58.115 57.345 0.030 0.000 1.236 7 W CB -0.023 29.452 29.460 0.025 0.000 1.130 7 W HN 0.163 nan 8.180 nan 0.000 0.541 8 Q N 0.020 119.968 119.800 0.246 0.000 2.079 8 Q HA -0.190 4.150 4.340 -0.001 0.000 0.200 8 Q C 2.198 178.306 176.000 0.179 0.000 0.974 8 Q CA 1.394 57.309 55.803 0.185 0.000 0.840 8 Q CB -0.555 28.251 28.738 0.114 0.000 0.898 8 Q HN 0.405 nan 8.270 nan 0.000 0.430 9 L N -0.221 121.078 121.223 0.126 0.000 2.083 9 L HA -0.165 4.174 4.340 -0.001 0.000 0.209 9 L C 2.273 179.266 176.870 0.204 0.000 1.083 9 L CA 0.653 55.574 54.840 0.135 0.000 0.752 9 L CB -0.314 41.777 42.059 0.054 0.000 0.899 9 L HN 0.092 nan 8.230 nan 0.000 0.433 10 V N -0.120 119.905 119.914 0.185 0.000 2.453 10 V HA -0.213 3.906 4.120 -0.001 0.000 0.247 10 V C 2.159 178.417 176.094 0.273 0.000 1.048 10 V CA 1.355 63.787 62.300 0.220 0.000 1.049 10 V CB -0.185 31.744 31.823 0.177 0.000 0.672 10 V HN 0.360 nan 8.190 nan 0.000 0.457 11 L N -0.802 120.587 121.223 0.276 0.000 2.492 11 L HA -0.013 4.326 4.340 -0.001 0.000 0.223 11 L C 2.371 179.378 176.870 0.229 0.000 1.132 11 L CA 0.784 55.776 54.840 0.255 0.000 0.850 11 L CB -0.549 41.634 42.059 0.207 0.000 0.966 11 L HN 0.435 nan 8.230 nan 0.000 0.454 12 H N -0.503 118.651 119.070 0.140 0.000 2.372 12 H HA -0.103 4.452 4.556 -0.001 0.000 0.301 12 H C 2.044 177.408 175.328 0.060 0.000 1.065 12 H CA 1.647 57.748 56.048 0.088 0.000 1.364 12 H CB 0.246 30.055 29.762 0.078 0.000 1.406 12 H HN 0.035 nan 8.280 nan 0.000 0.521 13 V N 0.243 120.191 119.914 0.057 0.000 2.788 13 V HA -0.092 4.027 4.120 -0.001 0.000 0.251 13 V C 1.938 177.924 176.094 -0.180 0.000 1.068 13 V CA 1.128 63.361 62.300 -0.111 0.000 1.090 13 V CB -0.532 31.362 31.823 0.117 0.000 0.710 13 V HN 0.689 nan 8.190 nan 0.000 0.467 14 W N 0.522 121.726 121.300 -0.160 0.000 2.402 14 W HA -0.135 4.525 4.660 -0.001 0.000 0.286 14 W C 2.163 178.549 176.519 -0.222 0.000 1.221 14 W CA 1.338 58.576 57.345 -0.179 0.000 1.257 14 W CB -0.129 29.285 29.460 -0.077 0.000 1.120 14 W HN 0.420 nan 8.180 nan 0.000 0.551 15 A N 0.612 123.355 122.820 -0.128 0.000 2.067 15 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 15 A C 1.937 179.329 177.584 -0.319 0.000 1.158 15 A CA 1.297 53.221 52.037 -0.189 0.000 0.661 15 A CB -0.421 18.502 19.000 -0.128 0.000 0.801 15 A HN 0.050 nan 8.150 nan 0.000 0.452 16 K N -0.310 119.825 120.400 -0.443 0.000 2.044 16 K HA 0.026 4.346 4.320 -0.001 0.000 0.204 16 K C 1.980 178.258 176.600 -0.538 0.000 1.049 16 K CA 1.141 57.154 56.287 -0.457 0.000 0.945 16 K CB -1.192 30.902 32.500 -0.677 0.000 0.724 16 K HN 0.298 nan 8.250 nan 0.000 0.440 17 V N 2.374 121.766 119.914 -0.871 0.000 2.282 17 V HA -0.251 3.868 4.120 -0.001 0.000 0.249 17 V C 2.022 177.594 176.094 -0.870 0.000 1.057 17 V CA 1.864 63.401 62.300 -1.271 0.000 1.032 17 V CB -0.525 30.333 31.823 -1.609 0.000 0.645 17 V HN 0.409 nan 8.190 nan 0.000 0.447 18 E N -0.012 119.754 120.200 -0.724 0.000 2.396 18 E HA -0.168 4.181 4.350 -0.001 0.000 0.200 18 E C 2.095 178.558 176.600 -0.228 0.000 1.023 18 E CA 0.923 57.076 56.400 -0.411 0.000 0.857 18 E CB -0.256 29.273 29.700 -0.285 0.000 0.775 18 E HN 0.652 nan 8.360 nan 0.000 0.525 19 A N 1.235 123.933 122.820 -0.202 0.000 2.119 19 A HA -0.105 4.215 4.320 -0.001 0.000 0.217 19 A C 0.871 178.431 177.584 -0.039 0.000 1.153 19 A CA 0.844 52.827 52.037 -0.090 0.000 0.692 19 A CB 0.331 19.299 19.000 -0.053 0.000 0.799 19 A HN 0.098 nan 8.150 nan 0.000 0.458 20 D N -1.343 119.044 120.400 -0.022 0.000 2.668 20 D HA 0.273 4.912 4.640 -0.001 0.000 0.247 20 D C 0.540 176.891 176.300 0.084 0.000 1.268 20 D CA -0.260 53.773 54.000 0.055 0.000 0.842 20 D CB 0.343 41.207 40.800 0.108 0.000 1.399 20 D HN -0.141 nan 8.370 nan 0.000 0.530 21 V N 1.635 121.534 119.914 -0.025 0.000 2.427 21 V HA -0.096 4.024 4.120 -0.001 0.000 0.248 21 V C 2.506 178.614 176.094 0.024 0.000 1.051 21 V CA 2.101 64.372 62.300 -0.048 0.000 1.048 21 V CB -0.488 31.295 31.823 -0.067 0.000 0.666 21 V HN 0.569 nan 8.190 nan 0.000 0.456 22 A N 0.455 123.287 122.820 0.019 0.000 1.930 22 A HA -0.018 4.302 4.320 -0.001 0.000 0.217 22 A C 2.386 179.978 177.584 0.013 0.000 1.175 22 A CA 1.717 53.763 52.037 0.015 0.000 0.627 22 A CB -1.012 17.989 19.000 0.003 0.000 0.815 22 A HN 0.510 nan 8.150 nan 0.000 0.443 23 G N -1.287 107.517 108.800 0.007 0.000 2.408 23 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.217 23 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.217 23 G C 1.369 176.221 174.900 -0.079 0.000 1.150 23 G CA 1.184 46.254 45.100 -0.051 0.000 0.776 23 G HN 0.674 nan 8.290 nan 0.000 0.542 24 H N 0.192 119.216 119.070 -0.075 0.000 2.353 24 H HA 0.035 4.590 4.556 -0.001 0.000 0.300 24 H C 2.827 178.124 175.328 -0.052 0.000 1.090 24 H CA 1.366 57.362 56.048 -0.086 0.000 1.327 24 H CB -0.275 29.399 29.762 -0.148 0.000 1.383 24 H HN 0.347 nan 8.280 nan 0.000 0.508 25 G N 0.193 109.057 108.800 0.108 0.000 2.446 25 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.217 25 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.217 25 G C 1.458 176.439 174.900 0.136 0.000 1.168 25 G CA 0.831 46.013 45.100 0.136 0.000 0.771 25 G HN 0.409 nan 8.290 nan 0.000 0.551 26 Q N 0.086 119.915 119.800 0.048 0.000 2.030 26 Q HA -0.131 4.208 4.340 -0.001 0.000 0.204 26 Q C 2.372 178.364 176.000 -0.012 0.000 0.986 26 Q CA 1.559 57.369 55.803 0.011 0.000 0.843 26 Q CB -0.219 28.502 28.738 -0.028 0.000 0.904 26 Q HN 0.329 nan 8.270 nan 0.000 0.420 27 D N 0.599 120.970 120.400 -0.047 0.000 2.116 27 D HA -0.168 4.472 4.640 -0.001 0.000 0.193 27 D C 1.813 178.068 176.300 -0.075 0.000 0.998 27 D CA 1.078 55.038 54.000 -0.066 0.000 0.836 27 D CB -0.253 40.486 40.800 -0.101 0.000 0.951 27 D HN 0.207 nan 8.370 nan 0.000 0.449 28 I N -0.312 120.206 120.570 -0.087 0.000 2.127 28 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 28 I C 2.040 177.933 176.117 -0.373 0.000 1.075 28 I CA 0.922 62.106 61.300 -0.194 0.000 1.334 28 I CB -0.180 37.694 38.000 -0.210 0.000 1.040 28 I HN -0.069 nan 8.210 nan 0.000 0.405 29 F N 0.441 120.220 119.950 -0.286 0.000 2.234 29 F HA -0.145 4.382 4.527 -0.001 0.000 0.299 29 F C 2.298 177.709 175.800 -0.648 0.000 1.087 29 F CA 1.335 58.964 58.000 -0.618 0.000 1.340 29 F CB -0.384 38.232 39.000 -0.640 0.000 1.031 29 F HN -0.037 nan 8.300 nan 0.000 0.500 30 I N -0.587 119.892 120.570 -0.151 0.000 2.252 30 I HA -0.277 3.892 4.170 -0.001 0.000 0.245 30 I C 2.589 178.661 176.117 -0.074 0.000 1.102 30 I CA 0.994 62.265 61.300 -0.048 0.000 1.385 30 I CB -0.275 37.714 38.000 -0.018 0.000 1.064 30 I HN -0.017 nan 8.210 nan 0.000 0.414 31 R N 1.441 121.863 120.500 -0.130 0.000 2.073 31 R HA -0.199 4.141 4.340 -0.001 0.000 0.234 31 R C 2.140 178.358 176.300 -0.137 0.000 1.134 31 R CA 1.682 57.690 56.100 -0.152 0.000 0.952 31 R CB -0.903 29.299 30.300 -0.164 0.000 0.850 31 R HN 0.264 nan 8.270 nan 0.000 0.433 32 L N -0.314 120.797 121.223 -0.188 0.000 1.989 32 L HA -0.072 4.268 4.340 -0.001 0.000 0.211 32 L C 1.856 178.783 176.870 0.094 0.000 1.071 32 L CA 1.832 56.614 54.840 -0.097 0.000 0.749 32 L CB -0.692 41.193 42.059 -0.290 0.000 0.890 32 L HN 0.151 nan 8.230 nan 0.000 0.431 33 F N 0.179 120.144 119.950 0.025 0.000 2.234 33 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 33 F C 2.421 178.201 175.800 -0.034 0.000 1.087 33 F CA 0.984 58.996 58.000 0.021 0.000 1.340 33 F CB -0.967 38.043 39.000 0.016 0.000 1.031 33 F HN 0.144 nan 8.300 nan 0.000 0.500 34 K N -0.387 120.085 120.400 0.120 0.000 2.044 34 K HA -0.041 4.278 4.320 -0.001 0.000 0.204 34 K C 2.238 178.784 176.600 -0.091 0.000 1.049 34 K CA 1.335 57.624 56.287 0.004 0.000 0.945 34 K CB -0.287 32.190 32.500 -0.039 0.000 0.724 34 K HN 0.082 nan 8.250 nan 0.000 0.440 35 S N -0.018 115.580 115.700 -0.171 0.000 2.387 35 S HA -0.060 4.410 4.470 -0.001 0.000 0.226 35 S C 0.460 174.686 174.600 -0.624 0.000 1.026 35 S CA 0.834 58.784 58.200 -0.418 0.000 0.972 35 S CB -0.057 62.842 63.200 -0.502 0.000 0.814 35 S HN 0.316 nan 8.310 nan 0.000 0.477 36 H N -0.232 118.729 119.070 -0.183 0.000 2.716 36 H HA 0.250 4.806 4.556 -0.001 0.000 0.260 36 H C -2.412 172.868 175.328 -0.080 0.000 1.280 36 H CA -1.663 54.231 56.048 -0.258 0.000 1.506 36 H CB 1.161 30.577 29.762 -0.578 0.000 1.514 36 H HN 0.135 nan 8.280 nan 0.000 0.502 37 P HA -0.176 nan 4.420 nan 0.000 0.220 37 P C 1.789 179.124 177.300 0.058 0.000 1.148 37 P CA 1.029 64.157 63.100 0.047 0.000 0.803 37 P CB 0.439 32.144 31.700 0.008 0.000 0.782 38 E N 0.165 120.400 120.200 0.059 0.000 2.160 38 E HA -0.201 4.148 4.350 -0.001 0.000 0.195 38 E C 1.475 178.117 176.600 0.071 0.000 0.991 38 E CA 2.187 58.640 56.400 0.088 0.000 0.810 38 E CB -1.775 28.013 29.700 0.146 0.000 0.742 38 E HN 0.310 nan 8.360 nan 0.000 0.466 39 T N -0.156 114.391 114.554 -0.012 0.000 2.881 39 T HA -0.137 4.212 4.350 -0.001 0.000 0.270 39 T C 1.954 176.887 174.700 0.388 0.000 1.068 39 T CA 1.075 63.218 62.100 0.071 0.000 1.131 39 T CB -0.382 68.580 68.868 0.156 0.000 0.871 39 T HN 0.130 nan 8.240 nan 0.000 0.479 40 L N 1.620 122.967 121.223 0.206 0.000 2.191 40 L HA 0.066 4.405 4.340 -0.001 0.000 0.212 40 L C 2.313 179.256 176.870 0.122 0.000 1.103 40 L CA 1.555 56.353 54.840 -0.069 0.000 0.769 40 L CB -0.829 40.989 42.059 -0.402 0.000 0.908 40 L HN 0.332 nan 8.230 nan 0.000 0.438 41 E N -0.822 119.453 120.200 0.126 0.000 2.338 41 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 41 E C 1.509 178.182 176.600 0.122 0.000 1.007 41 E CA 0.395 56.861 56.400 0.111 0.000 0.849 41 E CB 0.017 29.786 29.700 0.114 0.000 0.774 41 E HN 0.371 nan 8.360 nan 0.000 0.506 42 K N 0.136 120.629 120.400 0.156 0.000 2.486 42 K HA 0.029 4.348 4.320 -0.001 0.000 0.194 42 K C -0.089 176.385 176.600 -0.210 0.000 1.033 42 K CA 0.358 56.638 56.287 -0.013 0.000 1.004 42 K CB 0.090 32.563 32.500 -0.044 0.000 0.798 42 K HN 0.047 nan 8.250 nan 0.000 0.495 43 F N 1.371 121.340 119.950 0.032 0.000 2.308 43 F HA 0.142 4.669 4.527 -0.001 0.000 0.370 43 F C 1.028 176.734 175.800 -0.156 0.000 1.100 43 F CA -0.721 57.236 58.000 -0.071 0.000 1.108 43 F CB 1.166 40.185 39.000 0.032 0.000 1.293 43 F HN -0.157 nan 8.300 nan 0.000 0.478 44 D N 1.364 121.735 120.400 -0.048 0.000 2.263 44 D HA -0.110 4.529 4.640 -0.001 0.000 0.208 44 D C 2.147 178.366 176.300 -0.136 0.000 0.971 44 D CA 1.116 55.077 54.000 -0.066 0.000 0.867 44 D CB 0.065 40.823 40.800 -0.069 0.000 0.929 44 D HN 0.498 nan 8.370 nan 0.000 0.492 45 R N -0.958 119.339 120.500 -0.339 0.000 2.161 45 R HA 0.027 4.366 4.340 -0.001 0.000 0.213 45 R C 0.802 176.819 176.300 -0.472 0.000 1.055 45 R CA 0.645 56.422 56.100 -0.539 0.000 0.996 45 R CB 0.181 29.856 30.300 -1.041 0.000 0.901 45 R HN 0.130 nan 8.270 nan 0.000 0.456 46 F N -0.078 119.926 119.950 0.090 0.000 2.746 46 F HA 0.184 4.711 4.527 -0.001 0.000 0.320 46 F C 1.134 176.821 175.800 -0.188 0.000 1.097 46 F CA -0.391 57.571 58.000 -0.063 0.000 1.195 46 F CB 0.285 39.133 39.000 -0.253 0.000 1.056 46 F HN -0.117 nan 8.300 nan 0.000 0.562 47 K N 0.637 121.072 120.400 0.057 0.000 2.555 47 K HA -0.086 4.233 4.320 -0.001 0.000 0.193 47 K C 1.214 177.801 176.600 -0.023 0.000 1.032 47 K CA 1.222 57.499 56.287 -0.017 0.000 1.004 47 K CB -0.673 31.846 32.500 0.031 0.000 0.804 47 K HN 0.376 nan 8.250 nan 0.000 0.496 48 H N 0.521 119.578 119.070 -0.021 0.000 2.548 48 H HA 0.178 4.733 4.556 -0.001 0.000 0.265 48 H C 0.352 175.673 175.328 -0.012 0.000 0.969 48 H CA -0.434 55.605 56.048 -0.015 0.000 1.155 48 H CB -0.443 29.313 29.762 -0.009 0.000 1.394 48 H HN 0.082 nan 8.280 nan 0.000 0.570 49 L N 2.154 122.981 121.223 -0.660 0.000 2.477 49 L HA 0.037 4.376 4.340 -0.001 0.000 0.272 49 L C 1.002 177.754 176.870 -0.197 0.000 1.157 49 L CA 0.234 54.818 54.840 -0.427 0.000 0.889 49 L CB 0.822 42.656 42.059 -0.374 0.000 1.158 49 L HN 0.173 nan 8.230 nan 0.000 0.473 50 K N 0.855 121.188 120.400 -0.111 0.000 2.348 50 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 50 K C 0.553 177.126 176.600 -0.045 0.000 1.052 50 K CA 0.326 56.576 56.287 -0.061 0.000 1.004 50 K CB 0.563 33.046 32.500 -0.029 0.000 0.873 50 K HN 0.774 nan 8.250 nan 0.000 0.523 51 T N -2.503 112.027 114.554 -0.040 0.000 2.864 51 T HA 0.192 4.542 4.350 -0.001 0.000 0.289 51 T C 0.689 175.379 174.700 -0.018 0.000 1.082 51 T CA -0.911 61.175 62.100 -0.024 0.000 1.009 51 T CB 2.186 71.044 68.868 -0.017 0.000 1.234 51 T HN 0.066 nan 8.240 nan 0.000 0.526 52 E N 0.033 120.228 120.200 -0.009 0.000 2.208 52 E HA -0.000 4.349 4.350 -0.001 0.000 0.193 52 E C 2.069 178.664 176.600 -0.009 0.000 0.988 52 E CA 0.972 57.370 56.400 -0.003 0.000 0.828 52 E CB -0.446 29.250 29.700 -0.006 0.000 0.763 52 E HN 0.727 nan 8.360 nan 0.000 0.478 53 A N 1.053 123.866 122.820 -0.012 0.000 1.929 53 A HA -0.157 4.163 4.320 -0.001 0.000 0.216 53 A C 1.920 179.497 177.584 -0.011 0.000 1.176 53 A CA 1.326 53.357 52.037 -0.011 0.000 0.628 53 A CB -0.333 18.661 19.000 -0.009 0.000 0.816 53 A HN 0.294 nan 8.150 nan 0.000 0.444 54 E N -0.751 119.440 120.200 -0.015 0.000 2.106 54 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 54 E C 2.045 178.631 176.600 -0.024 0.000 0.984 54 E CA 1.146 57.537 56.400 -0.016 0.000 0.806 54 E CB -0.214 29.468 29.700 -0.030 0.000 0.750 54 E HN 0.646 nan 8.360 nan 0.000 0.458 55 M N 0.602 120.185 119.600 -0.028 0.000 2.117 55 M HA -0.188 4.291 4.480 -0.001 0.000 0.262 55 M C 2.064 178.345 176.300 -0.031 0.000 1.065 55 M CA 1.537 56.821 55.300 -0.027 0.000 1.114 55 M CB -0.112 32.499 32.600 0.019 0.000 1.361 55 M HN -0.064 nan 8.290 nan 0.000 0.408 56 K N 0.183 120.570 120.400 -0.021 0.000 2.097 56 K HA -0.072 4.247 4.320 -0.001 0.000 0.206 56 K C 1.868 178.455 176.600 -0.021 0.000 1.049 56 K CA 1.423 57.695 56.287 -0.025 0.000 0.933 56 K CB -0.289 32.198 32.500 -0.022 0.000 0.717 56 K HN 0.300 nan 8.250 nan 0.000 0.442 57 A N 1.226 124.038 122.820 -0.012 0.000 2.206 57 A HA -0.017 4.303 4.320 -0.001 0.000 0.211 57 A C 1.087 178.675 177.584 0.006 0.000 1.158 57 A CA 0.181 52.217 52.037 -0.002 0.000 0.761 57 A CB -0.010 18.993 19.000 0.005 0.000 0.801 57 A HN 0.156 nan 8.150 nan 0.000 0.473 58 S N -0.112 115.587 115.700 -0.002 0.000 2.422 58 S HA 0.213 4.683 4.470 -0.001 0.000 0.283 58 S C 0.843 175.449 174.600 0.009 0.000 1.163 58 S CA -0.240 57.971 58.200 0.019 0.000 1.054 58 S CB 0.713 63.919 63.200 0.009 0.000 0.967 58 S HN 0.447 nan 8.310 nan 0.000 0.499 59 E N 3.574 123.796 120.200 0.037 0.000 2.208 59 E HA -0.065 4.284 4.350 -0.001 0.000 0.193 59 E C 0.972 177.604 176.600 0.053 0.000 0.988 59 E CA 1.286 57.705 56.400 0.033 0.000 0.828 59 E CB 0.087 29.810 29.700 0.038 0.000 0.763 59 E HN 0.721 nan 8.360 nan 0.000 0.478 60 D N -0.453 120.012 120.400 0.109 0.000 2.117 60 D HA -0.128 4.512 4.640 -0.001 0.000 0.198 60 D C 1.742 178.117 176.300 0.124 0.000 0.982 60 D CA 0.496 54.611 54.000 0.192 0.000 0.828 60 D CB -0.193 40.812 40.800 0.343 0.000 0.967 60 D HN 0.154 nan 8.370 nan 0.000 0.464 61 L N 1.217 122.369 121.223 -0.120 0.000 2.046 61 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 61 L C 2.014 178.721 176.870 -0.271 0.000 1.077 61 L CA 1.803 56.299 54.840 -0.574 0.000 0.747 61 L CB -0.439 41.242 42.059 -0.631 0.000 0.896 61 L HN -0.109 nan 8.230 nan 0.000 0.432 62 K N -0.694 119.633 120.400 -0.123 0.000 2.148 62 K HA -0.170 4.149 4.320 -0.001 0.000 0.204 62 K C 2.071 178.653 176.600 -0.030 0.000 1.050 62 K CA 1.320 57.567 56.287 -0.067 0.000 0.942 62 K CB -0.036 32.444 32.500 -0.033 0.000 0.724 62 K HN 0.287 nan 8.250 nan 0.000 0.446 63 K N -0.720 119.687 120.400 0.011 0.000 2.097 63 K HA -0.187 4.133 4.320 -0.001 0.000 0.205 63 K C 2.124 178.753 176.600 0.048 0.000 1.050 63 K CA 1.565 57.878 56.287 0.042 0.000 0.938 63 K CB -0.239 32.308 32.500 0.079 0.000 0.718 63 K HN 0.351 nan 8.250 nan 0.000 0.442 64 H N 0.302 119.345 119.070 -0.045 0.000 2.357 64 H HA -0.032 4.524 4.556 -0.001 0.000 0.301 64 H C 1.977 177.238 175.328 -0.112 0.000 1.082 64 H CA 1.880 57.894 56.048 -0.057 0.000 1.342 64 H CB -0.384 29.317 29.762 -0.101 0.000 1.389 64 H HN 0.200 nan 8.280 nan 0.000 0.511 65 G N 0.000 108.632 108.800 -0.280 0.000 2.442 65 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.219 65 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.219 65 G C 1.780 176.672 174.900 -0.014 0.000 1.141 65 G CA 1.129 46.169 45.100 -0.100 0.000 0.763 65 G HN 0.391 nan 8.290 nan 0.000 0.554 66 V N 0.784 120.684 119.914 -0.023 0.000 2.358 66 V HA -0.157 3.962 4.120 -0.001 0.000 0.246 66 V C 3.130 179.229 176.094 0.008 0.000 1.047 66 V CA 2.267 64.572 62.300 0.008 0.000 1.035 66 V CB -0.817 31.012 31.823 0.011 0.000 0.658 66 V HN 0.374 nan 8.190 nan 0.000 0.452 67 T N 0.184 114.724 114.554 -0.024 0.000 2.652 67 T HA -0.188 4.162 4.350 -0.001 0.000 0.267 67 T C 1.955 176.656 174.700 0.002 0.000 1.039 67 T CA 1.847 63.945 62.100 -0.003 0.000 1.153 67 T CB -0.269 68.601 68.868 0.002 0.000 0.863 67 T HN 0.277 nan 8.240 nan 0.000 0.428 68 V N 1.510 121.388 119.914 -0.061 0.000 2.295 68 V HA -0.117 4.002 4.120 -0.001 0.000 0.246 68 V C 2.523 178.672 176.094 0.092 0.000 1.049 68 V CA 1.534 63.856 62.300 0.037 0.000 1.024 68 V CB -0.695 31.194 31.823 0.109 0.000 0.648 68 V HN 0.436 nan 8.190 nan 0.000 0.447 69 L N -0.404 120.893 121.223 0.124 0.000 2.093 69 L HA -0.151 4.189 4.340 -0.001 0.000 0.208 69 L C 2.632 179.635 176.870 0.222 0.000 1.085 69 L CA 1.784 56.750 54.840 0.210 0.000 0.755 69 L CB -1.040 41.129 42.059 0.183 0.000 0.904 69 L HN 0.377 nan 8.230 nan 0.000 0.435 70 T N 0.171 114.805 114.554 0.135 0.000 2.684 70 T HA -0.195 4.155 4.350 -0.001 0.000 0.267 70 T C 2.020 176.768 174.700 0.080 0.000 1.036 70 T CA 1.454 63.625 62.100 0.118 0.000 1.148 70 T CB -0.235 68.678 68.868 0.074 0.000 0.863 70 T HN 0.455 nan 8.240 nan 0.000 0.436 71 A N 1.002 123.854 122.820 0.053 0.000 1.972 71 A HA 0.009 4.328 4.320 -0.001 0.000 0.219 71 A C 2.220 179.767 177.584 -0.062 0.000 1.169 71 A CA 1.151 53.198 52.037 0.016 0.000 0.635 71 A CB -0.658 18.364 19.000 0.037 0.000 0.810 71 A HN 0.406 nan 8.150 nan 0.000 0.446 72 L N -0.101 121.065 121.223 -0.096 0.000 2.072 72 L HA 0.092 4.431 4.340 -0.001 0.000 0.205 72 L C 2.338 178.976 176.870 -0.386 0.000 1.079 72 L CA 2.172 56.839 54.840 -0.288 0.000 0.752 72 L CB -1.100 40.793 42.059 -0.276 0.000 0.906 72 L HN 0.266 nan 8.230 nan 0.000 0.436 73 G N -0.876 107.792 108.800 -0.219 0.000 2.418 73 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.217 73 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.217 73 G C 1.592 176.365 174.900 -0.212 0.000 1.158 73 G CA 0.726 45.628 45.100 -0.331 0.000 0.771 73 G HN 0.610 nan 8.290 nan 0.000 0.545 74 A N 0.389 123.157 122.820 -0.088 0.000 2.019 74 A HA 0.096 4.415 4.320 -0.001 0.000 0.219 74 A C 2.354 179.887 177.584 -0.084 0.000 1.164 74 A CA 1.122 53.124 52.037 -0.058 0.000 0.644 74 A CB -0.270 18.721 19.000 -0.015 0.000 0.805 74 A HN 0.399 nan 8.150 nan 0.000 0.449 75 I N -0.643 119.852 120.570 -0.125 0.000 2.333 75 I HA -0.167 4.003 4.170 -0.001 0.000 0.246 75 I C 2.182 178.242 176.117 -0.095 0.000 1.106 75 I CA 0.761 62.010 61.300 -0.084 0.000 1.411 75 I CB -0.160 37.745 38.000 -0.158 0.000 1.082 75 I HN 0.264 nan 8.210 nan 0.000 0.420 76 L N 0.309 121.399 121.223 -0.222 0.000 2.141 76 L HA -0.176 4.164 4.340 -0.001 0.000 0.209 76 L C 2.248 178.984 176.870 -0.223 0.000 1.094 76 L CA 1.294 56.025 54.840 -0.180 0.000 0.763 76 L CB -0.503 41.335 42.059 -0.367 0.000 0.908 76 L HN 0.144 nan 8.230 nan 0.000 0.437 77 K N -0.303 119.974 120.400 -0.204 0.000 2.365 77 K HA -0.084 4.235 4.320 -0.001 0.000 0.199 77 K C 1.845 178.317 176.600 -0.215 0.000 1.045 77 K CA 0.445 56.632 56.287 -0.166 0.000 0.962 77 K CB 0.163 32.609 32.500 -0.091 0.000 0.759 77 K HN 0.055 nan 8.250 nan 0.000 0.469 78 K N 0.880 121.153 120.400 -0.213 0.000 2.288 78 K HA -0.024 4.296 4.320 -0.001 0.000 0.201 78 K C 0.112 176.496 176.600 -0.361 0.000 1.048 78 K CA 0.619 56.791 56.287 -0.191 0.000 0.956 78 K CB 0.029 32.492 32.500 -0.063 0.000 0.746 78 K HN 0.067 nan 8.250 nan 0.000 0.461 79 K N -0.420 119.492 120.400 -0.813 0.000 3.150 79 K HA -0.223 4.096 4.320 -0.001 0.000 0.267 79 K C 0.598 176.634 176.600 -0.941 0.000 1.028 79 K CA 0.235 55.466 56.287 -1.760 0.000 0.753 79 K CB -1.980 29.685 32.500 -1.393 0.000 1.288 79 K HN 0.460 nan 8.250 nan 0.000 0.473 80 G N -0.459 108.035 108.800 -0.511 0.000 2.217 80 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.246 80 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.246 80 G C -0.134 174.328 174.900 -0.729 0.000 0.990 80 G CA 0.446 45.318 45.100 -0.381 0.000 0.627 80 G HN 0.592 nan 8.290 nan 0.000 0.522 81 H N 1.011 119.840 119.070 -0.401 0.000 2.588 81 H HA 0.459 5.015 4.556 -0.000 0.000 0.223 81 H C 1.355 176.550 175.328 -0.221 0.000 1.804 81 H CA 0.337 56.215 56.048 -0.283 0.000 1.269 81 H CB -0.340 29.311 29.762 -0.185 0.000 1.670 81 H HN 0.753 nan 8.280 nan 0.000 0.539 82 H N -0.696 118.401 119.070 0.046 0.000 2.674 82 H HA 0.125 4.681 4.556 -0.001 0.000 0.274 82 H C 0.522 175.878 175.328 0.046 0.000 1.121 82 H CA -0.136 55.935 56.048 0.038 0.000 1.132 82 H CB 0.519 30.302 29.762 0.035 0.000 1.606 82 H HN 0.318 nan 8.280 nan 0.000 0.558 83 E N 2.489 122.816 120.200 0.211 0.000 2.136 83 E HA -0.261 4.088 4.350 -0.001 0.000 0.208 83 E C 2.391 179.068 176.600 0.129 0.000 1.035 83 E CA 2.091 58.594 56.400 0.171 0.000 0.838 83 E CB -0.293 29.459 29.700 0.085 0.000 0.748 83 E HN 0.601 nan 8.360 nan 0.000 0.459 84 A N 0.694 123.574 122.820 0.101 0.000 1.930 84 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 84 A C 1.986 179.619 177.584 0.083 0.000 1.175 84 A CA 1.531 53.614 52.037 0.077 0.000 0.627 84 A CB -0.398 18.635 19.000 0.056 0.000 0.815 84 A HN 0.143 nan 8.150 nan 0.000 0.443 85 E N -0.393 119.866 120.200 0.097 0.000 2.110 85 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 85 E C 1.720 178.373 176.600 0.088 0.000 0.988 85 E CA 0.720 57.172 56.400 0.086 0.000 0.804 85 E CB -0.305 29.445 29.700 0.083 0.000 0.745 85 E HN 0.439 nan 8.360 nan 0.000 0.458 86 L N 0.757 122.039 121.223 0.099 0.000 2.217 86 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 86 L C 1.755 178.668 176.870 0.072 0.000 1.107 86 L CA 1.486 56.370 54.840 0.073 0.000 0.783 86 L CB -0.193 41.892 42.059 0.044 0.000 0.919 86 L HN -0.009 nan 8.230 nan 0.000 0.442 87 K N -0.143 120.303 120.400 0.077 0.000 2.001 87 K HA -0.173 4.146 4.320 -0.001 0.000 0.214 87 K C -0.462 176.187 176.600 0.081 0.000 1.050 87 K CA 2.087 58.418 56.287 0.072 0.000 0.934 87 K CB -1.287 31.251 32.500 0.063 0.000 0.718 87 K HN 0.320 nan 8.250 nan 0.000 0.443 88 P HA -0.153 nan 4.420 nan 0.000 0.221 88 P C 1.412 178.792 177.300 0.132 0.000 1.150 88 P CA 1.020 64.175 63.100 0.091 0.000 0.800 88 P CB 0.041 31.792 31.700 0.085 0.000 0.787 89 L N -0.342 120.964 121.223 0.139 0.000 2.072 89 L HA -0.043 4.296 4.340 -0.001 0.000 0.205 89 L C 2.278 179.277 176.870 0.215 0.000 1.079 89 L CA 1.897 56.842 54.840 0.174 0.000 0.752 89 L CB -1.023 41.100 42.059 0.106 0.000 0.906 89 L HN -0.054 nan 8.230 nan 0.000 0.436 90 A N -0.603 122.315 122.820 0.164 0.000 1.930 90 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 90 A C 2.186 179.909 177.584 0.233 0.000 1.175 90 A CA 1.711 53.897 52.037 0.249 0.000 0.627 90 A CB -0.539 18.570 19.000 0.181 0.000 0.815 90 A HN 0.617 nan 8.150 nan 0.000 0.443 91 Q N 0.396 120.274 119.800 0.130 0.000 2.046 91 Q HA -0.172 4.167 4.340 -0.001 0.000 0.200 91 Q C 2.250 178.238 176.000 -0.020 0.000 0.975 91 Q CA 2.333 58.160 55.803 0.040 0.000 0.836 91 Q CB -0.205 28.546 28.738 0.021 0.000 0.896 91 Q HN 0.765 nan 8.270 nan 0.000 0.428 92 S N -0.776 114.947 115.700 0.038 0.000 2.402 92 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 92 S C 1.480 175.917 174.600 -0.272 0.000 1.021 92 S CA 1.203 59.314 58.200 -0.147 0.000 0.974 92 S CB -0.473 62.707 63.200 -0.033 0.000 0.800 92 S HN 0.509 nan 8.310 nan 0.000 0.484 93 H N 1.687 120.771 119.070 0.023 0.000 2.436 93 H HA 0.459 5.014 4.556 -0.001 0.000 0.294 93 H C 2.381 177.593 175.328 -0.193 0.000 1.048 93 H CA 0.871 56.995 56.048 0.127 0.000 1.353 93 H CB -0.552 29.421 29.762 0.351 0.000 1.414 93 H HN 0.575 nan 8.280 nan 0.000 0.536 94 A N -0.542 122.112 122.820 -0.276 0.000 1.935 94 A HA -0.075 4.244 4.320 -0.001 0.000 0.214 94 A C 2.324 179.430 177.584 -0.796 0.000 1.178 94 A CA 1.800 53.271 52.037 -0.943 0.000 0.640 94 A CB -0.401 18.141 19.000 -0.763 0.000 0.825 94 A HN 0.459 nan 8.150 nan 0.000 0.447 95 T N -2.796 111.489 114.554 -0.449 0.000 2.990 95 T HA 0.151 4.500 4.350 -0.001 0.000 0.250 95 T C 1.666 176.168 174.700 -0.331 0.000 1.041 95 T CA 1.120 63.007 62.100 -0.356 0.000 1.010 95 T CB -0.005 68.728 68.868 -0.224 0.000 1.003 95 T HN 0.401 nan 8.240 nan 0.000 0.499 96 K N -0.883 119.264 120.400 -0.423 0.000 2.225 96 K HA 0.087 4.406 4.320 -0.001 0.000 0.204 96 K C 2.011 178.377 176.600 -0.390 0.000 1.047 96 K CA 0.273 56.295 56.287 -0.443 0.000 0.970 96 K CB 0.105 32.255 32.500 -0.584 0.000 0.939 96 K HN 0.307 nan 8.250 nan 0.000 0.472 97 H N 0.804 119.722 119.070 -0.252 0.000 2.482 97 H HA 0.142 4.697 4.556 -0.001 0.000 0.286 97 H C -0.020 175.166 175.328 -0.236 0.000 1.017 97 H CA 0.654 56.545 56.048 -0.262 0.000 1.322 97 H CB 0.205 29.743 29.762 -0.372 0.000 1.426 97 H HN 0.030 nan 8.280 nan 0.000 0.546 98 K N 0.566 120.821 120.400 -0.241 0.000 3.898 98 K HA -0.104 4.215 4.320 -0.001 0.000 0.282 98 K C -1.184 175.360 176.600 -0.094 0.000 1.014 98 K CA 0.131 56.218 56.287 -0.334 0.000 0.848 98 K CB -1.290 31.096 32.500 -0.189 0.000 1.469 98 K HN 0.170 nan 8.250 nan 0.000 0.446 99 I N 1.781 122.353 120.570 0.003 0.000 2.336 99 I HA 0.346 4.515 4.170 -0.001 0.000 0.292 99 I C -1.810 174.495 176.117 0.314 0.000 0.991 99 I CA -2.738 58.666 61.300 0.174 0.000 1.227 99 I CB 0.847 39.064 38.000 0.362 0.000 1.366 99 I HN 0.045 nan 8.210 nan 0.000 0.466 100 P HA 0.305 nan 4.420 nan 0.000 0.279 100 P C 1.145 178.488 177.300 0.070 0.000 1.252 100 P CA -0.506 62.618 63.100 0.038 0.000 0.811 100 P CB 1.522 33.053 31.700 -0.281 0.000 1.035 101 I N 1.079 121.688 120.570 0.064 0.000 2.264 101 I HA -0.244 3.926 4.170 -0.001 0.000 0.248 101 I C 2.179 178.233 176.117 -0.105 0.000 1.111 101 I CA 1.917 63.193 61.300 -0.039 0.000 1.382 101 I CB -1.254 36.695 38.000 -0.085 0.000 1.060 101 I HN 0.478 nan 8.210 nan 0.000 0.418 102 K N 1.095 121.395 120.400 -0.167 0.000 2.103 102 K HA -0.228 4.091 4.320 -0.001 0.000 0.207 102 K C 2.078 178.371 176.600 -0.512 0.000 1.048 102 K CA 1.679 57.769 56.287 -0.328 0.000 0.930 102 K CB -0.460 31.874 32.500 -0.277 0.000 0.716 102 K HN 0.152 nan 8.250 nan 0.000 0.444 103 Y N 0.823 120.877 120.300 -0.409 0.000 2.293 103 Y HA -0.015 4.534 4.550 -0.001 0.000 0.291 103 Y C 1.885 177.740 175.900 -0.074 0.000 1.137 103 Y CA 0.598 58.550 58.100 -0.246 0.000 1.202 103 Y CB -0.462 38.059 38.460 0.102 0.000 0.990 103 Y HN 0.013 nan 8.280 nan 0.000 0.537 104 L N -0.557 120.734 121.223 0.113 0.000 2.201 104 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 104 L C 2.091 179.000 176.870 0.065 0.000 1.105 104 L CA 1.166 56.079 54.840 0.121 0.000 0.775 104 L CB -0.429 41.669 42.059 0.065 0.000 0.913 104 L HN 0.176 nan 8.230 nan 0.000 0.440 105 E N -0.194 119.977 120.200 -0.048 0.000 2.072 105 E HA -0.166 4.184 4.350 -0.001 0.000 0.191 105 E C 2.135 178.791 176.600 0.094 0.000 0.985 105 E CA 0.977 57.370 56.400 -0.012 0.000 0.801 105 E CB -0.025 29.625 29.700 -0.082 0.000 0.750 105 E HN 0.295 nan 8.360 nan 0.000 0.452 106 F N 0.717 120.644 119.950 -0.038 0.000 2.126 106 F HA -0.149 4.377 4.527 -0.001 0.000 0.299 106 F C 2.250 178.017 175.800 -0.054 0.000 1.096 106 F CA 0.655 58.547 58.000 -0.180 0.000 1.255 106 F CB -0.668 38.060 39.000 -0.453 0.000 0.997 106 F HN 0.046 nan 8.300 nan 0.000 0.479 107 I N -1.158 119.517 120.570 0.176 0.000 2.546 107 I HA -0.218 3.951 4.170 -0.001 0.000 0.255 107 I C 2.222 178.374 176.117 0.059 0.000 1.163 107 I CA 0.693 62.030 61.300 0.062 0.000 1.457 107 I CB -0.182 37.837 38.000 0.031 0.000 1.092 107 I HN -0.022 nan 8.210 nan 0.000 0.434 108 S N 0.452 116.215 115.700 0.104 0.000 2.368 108 S HA -0.260 4.210 4.470 -0.001 0.000 0.225 108 S C 1.841 176.512 174.600 0.119 0.000 1.030 108 S CA 1.681 59.944 58.200 0.104 0.000 0.999 108 S CB -0.253 63.016 63.200 0.114 0.000 0.844 108 S HN 0.532 nan 8.310 nan 0.000 0.459 109 E N 1.029 121.315 120.200 0.143 0.000 2.077 109 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 109 E C 2.124 178.814 176.600 0.150 0.000 0.989 109 E CA 1.042 57.539 56.400 0.162 0.000 0.800 109 E CB -0.234 29.588 29.700 0.203 0.000 0.746 109 E HN 0.476 nan 8.360 nan 0.000 0.452 110 A N 0.712 123.593 122.820 0.102 0.000 1.972 110 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 110 A C 2.098 179.720 177.584 0.064 0.000 1.169 110 A CA 1.081 53.148 52.037 0.049 0.000 0.635 110 A CB -0.477 18.485 19.000 -0.065 0.000 0.810 110 A HN 0.315 nan 8.150 nan 0.000 0.446 111 I N -0.604 119.998 120.570 0.055 0.000 2.252 111 I HA -0.203 3.966 4.170 -0.001 0.000 0.245 111 I C 2.225 178.394 176.117 0.086 0.000 1.102 111 I CA 1.089 62.428 61.300 0.064 0.000 1.385 111 I CB -0.166 37.880 38.000 0.078 0.000 1.064 111 I HN 0.284 nan 8.210 nan 0.000 0.414 112 I N -0.137 120.521 120.570 0.147 0.000 2.315 112 I HA -0.311 3.858 4.170 -0.001 0.000 0.248 112 I C 2.587 178.825 176.117 0.201 0.000 1.117 112 I CA 1.328 62.759 61.300 0.219 0.000 1.404 112 I CB -0.396 37.770 38.000 0.276 0.000 1.071 112 I HN 0.309 nan 8.210 nan 0.000 0.419 113 H N 0.442 119.574 119.070 0.103 0.000 2.321 113 H HA -0.141 4.414 4.556 -0.001 0.000 0.300 113 H C 2.166 177.537 175.328 0.071 0.000 1.087 113 H CA 2.048 58.157 56.048 0.101 0.000 1.319 113 H CB -0.009 29.785 29.762 0.054 0.000 1.379 113 H HN 0.024 nan 8.280 nan 0.000 0.501 114 V N 0.860 120.839 119.914 0.109 0.000 2.343 114 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 114 V C 2.620 178.657 176.094 -0.096 0.000 1.051 114 V CA 1.760 64.069 62.300 0.014 0.000 1.036 114 V CB -0.553 31.297 31.823 0.045 0.000 0.654 114 V HN 0.440 nan 8.190 nan 0.000 0.451 115 L N -0.536 120.587 121.223 -0.166 0.000 2.083 115 L HA -0.205 4.135 4.340 -0.001 0.000 0.209 115 L C 2.592 179.225 176.870 -0.396 0.000 1.083 115 L CA 2.035 56.655 54.840 -0.366 0.000 0.752 115 L CB -0.884 40.547 42.059 -1.046 0.000 0.899 115 L HN 0.444 nan 8.230 nan 0.000 0.433 116 H N -0.030 118.849 119.070 -0.317 0.000 2.353 116 H HA -0.121 4.434 4.556 -0.000 0.000 0.300 116 H C 2.375 177.656 175.328 -0.078 0.000 1.090 116 H CA 1.834 57.902 56.048 0.032 0.000 1.327 116 H CB 0.141 29.994 29.762 0.153 0.000 1.383 116 H HN 0.125 nan 8.280 nan 0.000 0.508 117 S N -0.083 115.463 115.700 -0.257 0.000 2.387 117 S HA -0.021 4.448 4.470 -0.001 0.000 0.226 117 S C 2.049 176.474 174.600 -0.291 0.000 1.026 117 S CA 0.898 58.927 58.200 -0.286 0.000 0.972 117 S CB 0.055 63.109 63.200 -0.243 0.000 0.814 117 S HN 0.430 nan 8.310 nan 0.000 0.477 118 R N 0.124 120.416 120.500 -0.347 0.000 2.173 118 R HA 0.123 4.462 4.340 -0.001 0.000 0.208 118 R C 0.168 176.057 176.300 -0.684 0.000 1.035 118 R CA 0.728 56.502 56.100 -0.543 0.000 1.004 118 R CB 0.078 29.939 30.300 -0.731 0.000 0.917 118 R HN 0.449 nan 8.270 nan 0.000 0.462 119 H N -0.002 119.000 119.070 -0.113 0.000 2.591 119 H HA 0.200 4.755 4.556 -0.001 0.000 0.241 119 H C -1.855 173.478 175.328 0.009 0.000 1.292 119 H CA -1.762 54.255 56.048 -0.052 0.000 1.022 119 H CB 0.933 30.661 29.762 -0.056 0.000 1.875 119 H HN 0.064 nan 8.280 nan 0.000 0.570 120 P HA -0.147 nan 4.420 nan 0.000 0.216 120 P C 1.805 179.159 177.300 0.089 0.000 1.150 120 P CA 1.390 64.489 63.100 -0.001 0.000 0.843 120 P CB -0.019 31.616 31.700 -0.108 0.000 0.787 121 G N -0.687 108.169 108.800 0.094 0.000 2.448 121 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 121 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 121 G C 1.335 176.330 174.900 0.157 0.000 1.135 121 G CA 0.269 45.430 45.100 0.102 0.000 0.784 121 G HN 0.252 nan 8.290 nan 0.000 0.543 122 N N -0.549 118.285 118.700 0.224 0.000 2.273 122 N HA 0.183 4.922 4.740 -0.001 0.000 0.231 122 N C -0.877 174.859 175.510 0.376 0.000 1.134 122 N CA -0.254 52.967 53.050 0.285 0.000 0.856 122 N CB 0.620 39.261 38.487 0.257 0.000 1.068 122 N HN 0.221 nan 8.380 nan 0.000 0.510 123 F N 0.382 120.397 119.950 0.109 0.000 2.556 123 F HA 0.406 4.932 4.527 -0.001 0.000 0.384 123 F C 0.927 176.794 175.800 0.113 0.000 1.493 123 F CA -0.895 57.175 58.000 0.116 0.000 1.119 123 F CB 0.041 39.123 39.000 0.136 0.000 1.280 123 F HN -0.143 nan 8.300 nan 0.000 0.525 124 G N 0.538 109.351 108.800 0.022 0.000 2.529 124 G HA2 0.323 4.282 3.960 -0.001 0.000 0.277 124 G HA3 0.323 4.282 3.960 -0.001 0.000 0.277 124 G C 1.159 175.972 174.900 -0.145 0.000 1.383 124 G CA 0.096 45.183 45.100 -0.022 0.000 1.050 124 G HN 0.470 nan 8.290 nan 0.000 0.526 125 A N -0.781 121.984 122.820 -0.091 0.000 1.877 125 A HA -0.056 4.263 4.320 -0.001 0.000 0.216 125 A C 2.050 179.545 177.584 -0.149 0.000 1.186 125 A CA 2.277 54.243 52.037 -0.118 0.000 0.620 125 A CB -0.549 18.411 19.000 -0.066 0.000 0.822 125 A HN 0.512 nan 8.150 nan 0.000 0.443 126 D N 0.109 120.442 120.400 -0.112 0.000 2.097 126 D HA -0.049 4.590 4.640 -0.001 0.000 0.195 126 D C 2.231 178.446 176.300 -0.142 0.000 0.989 126 D CA 1.611 55.547 54.000 -0.106 0.000 0.827 126 D CB -0.520 40.238 40.800 -0.070 0.000 0.966 126 D HN 0.414 nan 8.370 nan 0.000 0.456 127 A N 0.652 123.374 122.820 -0.162 0.000 1.933 127 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 127 A C 2.132 179.491 177.584 -0.375 0.000 1.175 127 A CA 1.779 53.718 52.037 -0.163 0.000 0.628 127 A CB -0.663 18.300 19.000 -0.062 0.000 0.814 127 A HN 0.263 nan 8.150 nan 0.000 0.444 128 Q N -0.683 118.699 119.800 -0.696 0.000 2.079 128 Q HA -0.080 4.260 4.340 -0.001 0.000 0.200 128 Q C 2.035 177.873 176.000 -0.270 0.000 0.974 128 Q CA 1.449 56.783 55.803 -0.782 0.000 0.840 128 Q CB -0.489 27.831 28.738 -0.697 0.000 0.898 128 Q HN 0.569 nan 8.270 nan 0.000 0.430 129 G N 0.148 108.825 108.800 -0.205 0.000 2.422 129 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 129 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 129 G C 1.398 176.228 174.900 -0.116 0.000 1.146 129 G CA 0.789 45.814 45.100 -0.125 0.000 0.769 129 G HN 0.479 nan 8.290 nan 0.000 0.547 130 A N 0.158 122.901 122.820 -0.129 0.000 1.929 130 A HA 0.130 4.449 4.320 -0.001 0.000 0.216 130 A C 2.268 179.781 177.584 -0.119 0.000 1.176 130 A CA 2.008 53.959 52.037 -0.143 0.000 0.628 130 A CB -0.302 18.623 19.000 -0.125 0.000 0.816 130 A HN 0.376 nan 8.150 nan 0.000 0.444 131 M N 0.678 120.267 119.600 -0.019 0.000 2.132 131 M HA -0.103 4.376 4.480 -0.001 0.000 0.263 131 M C 1.656 177.981 176.300 0.043 0.000 1.065 131 M CA 2.144 57.491 55.300 0.077 0.000 1.122 131 M CB -0.840 31.949 32.600 0.315 0.000 1.365 131 M HN 0.494 nan 8.290 nan 0.000 0.411 132 N N -0.040 118.676 118.700 0.027 0.000 2.120 132 N HA -0.186 4.553 4.740 -0.001 0.000 0.188 132 N C 1.706 177.208 175.510 -0.015 0.000 1.024 132 N CA 1.683 54.747 53.050 0.023 0.000 0.852 132 N CB -0.154 38.338 38.487 0.008 0.000 1.003 132 N HN 0.443 nan 8.380 nan 0.000 0.424 133 K N -0.610 119.749 120.400 -0.068 0.000 2.097 133 K HA -0.001 4.319 4.320 -0.001 0.000 0.205 133 K C 1.823 178.358 176.600 -0.108 0.000 1.050 133 K CA 1.083 57.310 56.287 -0.100 0.000 0.938 133 K CB -0.174 32.227 32.500 -0.166 0.000 0.718 133 K HN 0.301 nan 8.250 nan 0.000 0.442 134 A N 0.791 123.524 122.820 -0.146 0.000 1.930 134 A HA -0.080 4.239 4.320 -0.001 0.000 0.217 134 A C 1.948 179.570 177.584 0.062 0.000 1.175 134 A CA 1.037 53.010 52.037 -0.108 0.000 0.627 134 A CB -0.357 18.563 19.000 -0.133 0.000 0.815 134 A HN 0.213 nan 8.150 nan 0.000 0.443 135 L N -0.913 120.344 121.223 0.058 0.000 2.240 135 L HA -0.083 4.257 4.340 -0.001 0.000 0.211 135 L C 2.420 179.377 176.870 0.144 0.000 1.106 135 L CA 0.886 55.804 54.840 0.130 0.000 0.793 135 L CB -0.467 41.651 42.059 0.099 0.000 0.927 135 L HN 0.450 nan 8.230 nan 0.000 0.446 136 E N 0.212 120.451 120.200 0.066 0.000 2.106 136 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 136 E C 2.096 178.715 176.600 0.032 0.000 0.984 136 E CA 0.912 57.331 56.400 0.032 0.000 0.806 136 E CB -0.052 29.651 29.700 0.004 0.000 0.750 136 E HN 0.245 nan 8.360 nan 0.000 0.458 137 L N 0.768 122.030 121.223 0.065 0.000 2.017 137 L HA -0.159 4.181 4.340 -0.001 0.000 0.208 137 L C 2.138 179.079 176.870 0.117 0.000 1.073 137 L CA 1.539 56.440 54.840 0.101 0.000 0.745 137 L CB -0.613 41.546 42.059 0.167 0.000 0.894 137 L HN 0.067 nan 8.230 nan 0.000 0.432 138 F N 0.419 120.367 119.950 -0.004 0.000 2.095 138 F HA -0.202 4.325 4.527 0.000 0.000 0.298 138 F C 2.558 178.279 175.800 -0.132 0.000 1.104 138 F CA 1.752 59.678 58.000 -0.122 0.000 1.232 138 F CB -0.371 38.551 39.000 -0.129 0.000 0.987 138 F HN 0.013 nan 8.300 nan 0.000 0.475 139 R N 0.380 120.698 120.500 -0.303 0.000 2.081 139 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 139 R C 2.410 178.519 176.300 -0.319 0.000 1.131 139 R CA 1.681 57.547 56.100 -0.390 0.000 0.960 139 R CB -0.429 29.781 30.300 -0.151 0.000 0.856 139 R HN 0.351 nan 8.270 nan 0.000 0.436 140 K N 0.706 120.998 120.400 -0.180 0.000 2.097 140 K HA -0.149 4.171 4.320 -0.001 0.000 0.205 140 K C 1.097 177.614 176.600 -0.139 0.000 1.050 140 K CA 1.901 58.112 56.287 -0.128 0.000 0.938 140 K CB 0.083 32.548 32.500 -0.059 0.000 0.718 140 K HN -0.038 nan 8.250 nan 0.000 0.442 141 D N 0.840 121.154 120.400 -0.142 0.000 2.149 141 D HA -0.081 4.558 4.640 -0.001 0.000 0.201 141 D C 1.897 178.066 176.300 -0.218 0.000 0.972 141 D CA 0.741 54.678 54.000 -0.104 0.000 0.835 141 D CB 0.059 40.881 40.800 0.036 0.000 0.966 141 D HN 0.187 nan 8.370 nan 0.000 0.476 142 I N 0.942 121.248 120.570 -0.440 0.000 2.252 142 I HA -0.182 3.987 4.170 -0.001 0.000 0.245 142 I C 2.318 178.146 176.117 -0.482 0.000 1.102 142 I CA 0.716 61.699 61.300 -0.528 0.000 1.385 142 I CB -0.874 36.602 38.000 -0.873 0.000 1.064 142 I HN -0.090 nan 8.210 nan 0.000 0.414 143 A N 0.897 123.460 122.820 -0.428 0.000 1.940 143 A HA -0.147 4.173 4.320 -0.001 0.000 0.219 143 A C 2.539 180.075 177.584 -0.080 0.000 1.176 143 A CA 1.904 53.779 52.037 -0.270 0.000 0.631 143 A CB -0.633 18.254 19.000 -0.188 0.000 0.814 143 A HN 0.433 nan 8.150 nan 0.000 0.446 144 A N -0.771 122.001 122.820 -0.080 0.000 1.969 144 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 144 A C 2.022 179.620 177.584 0.024 0.000 1.169 144 A CA 1.969 53.995 52.037 -0.018 0.000 0.635 144 A CB -0.261 18.727 19.000 -0.020 0.000 0.810 144 A HN 0.342 nan 8.150 nan 0.000 0.445 145 K N -0.962 119.449 120.400 0.019 0.000 2.103 145 K HA 0.016 4.336 4.320 -0.001 0.000 0.204 145 K C 1.670 178.389 176.600 0.197 0.000 1.052 145 K CA 0.841 57.178 56.287 0.083 0.000 0.945 145 K CB -0.618 31.922 32.500 0.066 0.000 0.722 145 K HN 0.515 nan 8.250 nan 0.000 0.443 146 Y N 1.476 121.789 120.300 0.022 0.000 2.114 146 Y HA -0.213 4.336 4.550 -0.002 0.000 0.282 146 Y C 2.176 178.113 175.900 0.061 0.000 1.165 146 Y CA 1.059 59.209 58.100 0.082 0.000 1.148 146 Y CB -0.589 37.943 38.460 0.120 0.000 0.972 146 Y HN 0.090 nan 8.280 nan 0.000 0.504 147 K N 0.519 121.031 120.400 0.187 0.000 2.057 147 K HA -0.207 4.112 4.320 -0.001 0.000 0.207 147 K C 1.804 178.444 176.600 0.066 0.000 1.049 147 K CA 1.769 58.109 56.287 0.089 0.000 0.931 147 K CB -0.082 32.448 32.500 0.050 0.000 0.714 147 K HN 0.415 nan 8.250 nan 0.000 0.440 148 E N 0.345 120.586 120.200 0.069 0.000 2.150 148 E HA -0.153 4.196 4.350 -0.001 0.000 0.193 148 E C 1.868 178.495 176.600 0.046 0.000 0.985 148 E CA 0.865 57.294 56.400 0.048 0.000 0.814 148 E CB 0.025 29.752 29.700 0.046 0.000 0.752 148 E HN 0.310 nan 8.360 nan 0.000 0.466 149 L N -0.741 120.520 121.223 0.064 0.000 2.492 149 L HA 0.104 4.443 4.340 -0.001 0.000 0.223 149 L C 1.520 178.406 176.870 0.027 0.000 1.132 149 L CA 0.565 55.428 54.840 0.040 0.000 0.850 149 L CB 0.117 42.199 42.059 0.039 0.000 0.966 149 L HN 0.335 nan 8.230 nan 0.000 0.454 150 G N -1.239 107.588 108.800 0.044 0.000 2.179 150 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.220 150 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.220 150 G C 0.461 175.398 174.900 0.061 0.000 0.990 150 G CA 0.239 45.359 45.100 0.034 0.000 0.646 150 G HN 0.296 nan 8.290 nan 0.000 0.517 151 Y N 0.461 120.696 120.300 -0.108 0.000 2.464 151 Y HA 0.364 4.916 4.550 0.002 0.000 0.288 151 Y C 1.603 177.439 175.900 -0.106 0.000 1.133 151 Y CA 1.372 59.370 58.100 -0.171 0.000 1.223 151 Y CB 0.257 38.495 38.460 -0.370 0.000 1.187 151 Y HN 0.248 nan 8.280 nan 0.000 0.539 152 Q N 2.023 121.800 119.800 -0.039 0.000 2.368 152 Q HA -0.147 4.192 4.340 -0.001 0.000 0.352 152 Q C -0.256 175.526 176.000 -0.364 0.000 1.301 152 Q CA 0.750 56.515 55.803 -0.063 0.000 1.059 152 Q CB -1.416 27.296 28.738 -0.043 0.000 1.281 152 Q HN 0.646 nan 8.270 nan 0.000 0.406 153 G N 0.000 108.286 108.800 -0.857 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.525 45.100 -0.958 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925