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 3o0m_1_A DATA FIRST_RESID -1 DATA SEQUENCE GSMSCVFCAI VSGDAPAIRI YEDENFLGIL DIRPFTRGHT LVIPKTHTVD DATA SEQUENCE LTDTPPETVA GMAAVGQRIA RAARESGLHA DGNNIAINDG KAAFQTVFHI DATA SEQUENCE HLHVVPRRNG DKLSFXXXXX XRRDPDREES GRLLRAALAQ LDSAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 -1 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 0 S N 0.767 116.479 115.700 0.019 0.000 2.399 0 S HA 0.004 4.475 4.470 0.001 0.000 0.231 0 S C 2.309 176.926 174.600 0.029 0.000 1.022 0 S CA 1.624 59.847 58.200 0.038 0.000 0.983 0 S CB -0.364 62.855 63.200 0.032 0.000 0.803 0 S HN 0.305 nan 8.310 nan 0.000 0.480 1 M N 1.805 121.413 119.600 0.013 0.000 2.506 1 M HA 0.097 4.577 4.480 0.001 0.000 0.260 1 M C 2.052 178.359 176.300 0.011 0.000 1.104 1 M CA 1.070 56.377 55.300 0.011 0.000 1.112 1 M CB -0.147 32.456 32.600 0.005 0.000 1.401 1 M HN 0.658 nan 8.290 nan 0.000 0.473 2 S N -1.944 113.760 115.700 0.006 0.000 2.526 2 S HA 0.113 4.584 4.470 0.001 0.000 0.220 2 S C 0.336 174.951 174.600 0.026 0.000 1.017 2 S CA -0.667 57.535 58.200 0.004 0.000 0.930 2 S CB 0.294 63.483 63.200 -0.019 0.000 0.856 2 S HN 0.492 nan 8.310 nan 0.000 0.497 3 C N 0.950 120.278 119.300 0.047 0.000 2.397 3 C HA 0.679 5.139 4.460 0.001 0.000 0.325 3 C C 1.656 176.708 174.990 0.103 0.000 1.201 3 C CA -0.573 58.506 59.018 0.102 0.000 1.377 3 C CB 0.667 28.526 27.740 0.199 0.000 2.038 3 C HN 0.323 nan 8.230 nan 0.000 0.457 4 V N 6.373 126.320 119.914 0.055 0.000 2.490 4 V HA -0.053 4.068 4.120 0.001 0.000 0.250 4 V C 1.653 177.875 176.094 0.214 0.000 1.061 4 V CA 2.216 64.565 62.300 0.083 0.000 1.064 4 V CB -0.601 31.242 31.823 0.034 0.000 0.670 4 V HN 0.900 nan 8.190 nan 0.000 0.461 5 F N -0.376 119.537 119.950 -0.061 0.000 2.206 5 F HA -0.042 4.486 4.527 0.001 0.000 0.298 5 F C 2.642 178.349 175.800 -0.154 0.000 1.090 5 F CA 0.970 58.839 58.000 -0.219 0.000 1.323 5 F CB -1.693 36.991 39.000 -0.527 0.000 1.028 5 F HN 0.256 nan 8.300 nan 0.000 0.492 6 C N 0.192 119.633 119.300 0.236 0.000 2.413 6 C HA -0.155 4.306 4.460 0.001 0.000 0.276 6 C C 3.138 178.199 174.990 0.119 0.000 1.248 6 C CA 1.149 60.301 59.018 0.224 0.000 1.742 6 C CB -1.491 26.395 27.740 0.243 0.000 2.017 6 C HN 0.478 nan 8.230 nan 0.000 0.481 7 A N 0.287 123.168 122.820 0.102 0.000 1.902 7 A HA -0.143 4.178 4.320 0.001 0.000 0.217 7 A C 1.996 179.608 177.584 0.046 0.000 1.181 7 A CA 1.720 53.795 52.037 0.064 0.000 0.623 7 A CB -0.580 18.455 19.000 0.058 0.000 0.818 7 A HN 0.610 nan 8.150 nan 0.000 0.443 8 I N -0.618 119.980 120.570 0.047 0.000 2.202 8 I HA -0.203 3.967 4.170 0.001 0.000 0.242 8 I C 2.349 178.462 176.117 -0.008 0.000 1.091 8 I CA 1.043 62.346 61.300 0.006 0.000 1.368 8 I CB -0.313 37.669 38.000 -0.029 0.000 1.058 8 I HN 0.148 nan 8.210 nan 0.000 0.410 9 V N 0.165 120.078 119.914 -0.003 0.000 2.332 9 V HA -0.290 3.830 4.120 0.001 0.000 0.248 9 V C 2.301 178.405 176.094 0.017 0.000 1.055 9 V CA 2.199 64.503 62.300 0.007 0.000 1.038 9 V CB -0.558 31.290 31.823 0.042 0.000 0.651 9 V HN 0.387 nan 8.190 nan 0.000 0.450 10 S N -0.433 115.284 115.700 0.029 0.000 2.603 10 S HA 0.169 4.639 4.470 0.001 0.000 0.229 10 S C 1.574 176.181 174.600 0.012 0.000 0.972 10 S CA 0.759 58.972 58.200 0.023 0.000 0.935 10 S CB 0.017 63.235 63.200 0.030 0.000 0.769 10 S HN 0.975 nan 8.310 nan 0.000 0.536 11 G N 1.864 110.669 108.800 0.008 0.000 2.176 11 G HA2 -0.222 3.738 3.960 0.001 0.000 0.252 11 G HA3 -0.222 3.738 3.960 0.001 0.000 0.252 11 G C 0.116 175.020 174.900 0.006 0.000 1.024 11 G CA 0.389 45.491 45.100 0.003 0.000 0.755 11 G HN 0.483 nan 8.290 nan 0.000 0.507 12 D N -0.153 120.255 120.400 0.012 0.000 2.369 12 D HA 0.487 5.127 4.640 0.001 0.000 0.211 12 D C 1.179 177.488 176.300 0.016 0.000 1.077 12 D CA 1.104 55.112 54.000 0.014 0.000 0.842 12 D CB 0.755 41.566 40.800 0.018 0.000 0.947 12 D HN 0.937 nan 8.370 nan 0.000 0.509 13 A N 1.255 124.085 122.820 0.016 0.000 2.572 13 A HA 0.615 4.935 4.320 0.001 0.000 0.295 13 A C -2.713 174.876 177.584 0.009 0.000 1.072 13 A CA -1.186 50.862 52.037 0.018 0.000 0.691 13 A CB 1.702 20.721 19.000 0.031 0.000 1.291 13 A HN -0.211 nan 8.150 nan 0.000 0.404 14 P HA 0.589 nan 4.420 nan 0.000 0.277 14 P C -0.530 176.765 177.300 -0.008 0.000 1.240 14 P CA 0.016 63.115 63.100 -0.001 0.000 0.798 14 P CB 1.591 33.292 31.700 0.000 0.000 0.979 15 A N 2.308 125.117 122.820 -0.018 0.000 2.604 15 A HA 0.564 4.885 4.320 0.001 0.000 0.295 15 A C -0.880 176.688 177.584 -0.027 0.000 1.067 15 A CA -0.749 51.270 52.037 -0.031 0.000 0.683 15 A CB 0.861 19.828 19.000 -0.055 0.000 1.281 15 A HN 0.424 nan 8.150 nan 0.000 0.407 16 I N 2.032 122.585 120.570 -0.029 0.000 2.291 16 I HA 0.255 4.426 4.170 0.001 0.000 0.292 16 I C 0.416 176.520 176.117 -0.022 0.000 1.064 16 I CA -0.044 61.243 61.300 -0.020 0.000 1.269 16 I CB 0.615 38.606 38.000 -0.015 0.000 1.418 16 I HN 0.542 nan 8.210 nan 0.000 0.485 17 R N 6.116 126.606 120.500 -0.017 0.000 2.297 17 R HA 0.375 4.716 4.340 0.001 0.000 0.308 17 R C 0.883 177.189 176.300 0.009 0.000 1.029 17 R CA -0.257 55.837 56.100 -0.011 0.000 0.929 17 R CB 1.377 31.668 30.300 -0.016 0.000 1.046 17 R HN 0.728 nan 8.270 nan 0.000 0.461 18 I N -1.312 119.280 120.570 0.036 0.000 4.323 18 I HA 0.337 4.507 4.170 0.001 0.000 0.328 18 I C -0.455 175.743 176.117 0.134 0.000 1.310 18 I CA -0.072 61.266 61.300 0.063 0.000 1.186 18 I CB 0.692 38.727 38.000 0.059 0.000 1.130 18 I HN 0.446 nan 8.210 nan 0.000 0.411 19 Y N 1.319 121.612 120.300 -0.011 0.000 2.519 19 Y HA 0.664 5.215 4.550 0.001 0.000 0.336 19 Y C -1.480 174.428 175.900 0.013 0.000 1.089 19 Y CA -0.845 57.256 58.100 0.002 0.000 1.025 19 Y CB 1.558 40.019 38.460 0.001 0.000 1.318 19 Y HN 0.200 nan 8.280 nan 0.000 0.452 20 E N 4.083 123.883 120.200 -0.668 0.000 2.354 20 E HA 0.370 4.721 4.350 0.001 0.000 0.283 20 E C -2.058 174.223 176.600 -0.532 0.000 0.938 20 E CA -0.626 55.540 56.400 -0.390 0.000 0.777 20 E CB 1.668 31.270 29.700 -0.164 0.000 1.222 20 E HN 0.741 nan 8.360 nan 0.000 0.423 21 D N 1.901 122.182 120.400 -0.199 0.000 2.801 21 D HA 0.307 4.947 4.640 0.001 0.000 0.277 21 D C 0.934 177.236 176.300 0.004 0.000 1.125 21 D CA 0.165 54.123 54.000 -0.070 0.000 1.102 21 D CB -0.095 40.750 40.800 0.074 0.000 1.400 21 D HN 0.384 nan 8.370 nan 0.000 0.601 22 E N -0.603 119.606 120.200 0.015 0.000 2.209 22 E HA -0.175 4.175 4.350 0.001 0.000 0.196 22 E C 1.278 177.838 176.600 -0.066 0.000 0.993 22 E CA 2.024 58.414 56.400 -0.017 0.000 0.819 22 E CB -1.107 28.587 29.700 -0.009 0.000 0.745 22 E HN 0.588 nan 8.360 nan 0.000 0.477 23 N N -2.572 116.063 118.700 -0.109 0.000 2.257 23 N HA 0.297 5.037 4.740 0.001 0.000 0.200 23 N C -0.690 174.401 175.510 -0.698 0.000 1.163 23 N CA -0.237 52.554 53.050 -0.432 0.000 0.891 23 N CB 0.999 39.112 38.487 -0.622 0.000 1.067 23 N HN 0.315 nan 8.380 nan 0.000 0.497 24 F N 0.427 120.439 119.950 0.103 0.000 2.599 24 F HA 0.551 5.079 4.527 0.001 0.000 0.311 24 F C -0.882 174.998 175.800 0.134 0.000 1.076 24 F CA -1.083 56.993 58.000 0.127 0.000 0.937 24 F CB 1.655 40.753 39.000 0.162 0.000 1.282 24 F HN -0.277 nan 8.300 nan 0.000 0.460 25 L N 1.580 122.972 121.223 0.282 0.000 2.385 25 L HA 0.894 5.235 4.340 0.001 0.000 0.273 25 L C -0.524 176.428 176.870 0.136 0.000 0.990 25 L CA -0.202 54.736 54.840 0.163 0.000 0.821 25 L CB 1.857 43.935 42.059 0.031 0.000 1.279 25 L HN 0.668 nan 8.230 nan 0.000 0.412 26 G N 6.088 114.993 108.800 0.174 0.000 2.368 26 G HA2 0.621 4.581 3.960 0.001 0.000 0.320 26 G HA3 0.621 4.581 3.960 0.001 0.000 0.320 26 G C -0.880 174.029 174.900 0.014 0.000 1.158 26 G CA -0.462 44.685 45.100 0.078 0.000 0.912 26 G HN 0.864 nan 8.290 nan 0.000 0.456 27 I N -0.346 120.183 120.570 -0.068 0.000 3.042 27 I HA 0.629 4.799 4.170 0.001 0.000 0.310 27 I C -0.646 175.424 176.117 -0.079 0.000 1.117 27 I CA -1.528 59.721 61.300 -0.084 0.000 1.003 27 I CB 2.128 40.038 38.000 -0.150 0.000 1.228 27 I HN 0.181 nan 8.210 nan 0.000 0.443 28 L N 2.731 123.920 121.223 -0.057 0.000 2.380 28 L HA 0.218 4.558 4.340 0.001 0.000 0.273 28 L C 0.441 177.253 176.870 -0.097 0.000 1.138 28 L CA -0.040 54.771 54.840 -0.049 0.000 0.832 28 L CB 0.224 42.271 42.059 -0.020 0.000 1.124 28 L HN 0.658 nan 8.230 nan 0.000 0.454 29 D N 2.810 123.118 120.400 -0.154 0.000 2.443 29 D HA -0.005 4.636 4.640 0.001 0.000 0.239 29 D C 1.109 177.344 176.300 -0.107 0.000 1.136 29 D CA -0.036 53.837 54.000 -0.211 0.000 0.879 29 D CB 1.285 41.749 40.800 -0.559 0.000 1.195 29 D HN 0.520 nan 8.370 nan 0.000 0.443 30 I N -0.115 120.420 120.570 -0.059 0.000 3.059 30 I HA 0.029 4.199 4.170 0.001 0.000 0.270 30 I C 1.294 177.397 176.117 -0.024 0.000 1.238 30 I CA 0.238 61.522 61.300 -0.028 0.000 1.478 30 I CB -0.039 37.957 38.000 -0.006 0.000 1.097 30 I HN 0.164 nan 8.210 nan 0.000 0.455 31 R N 3.076 123.560 120.500 -0.026 0.000 2.724 31 R HA 0.515 4.856 4.340 0.001 0.000 0.284 31 R C -3.012 173.296 176.300 0.013 0.000 1.481 31 R CA -1.761 54.327 56.100 -0.019 0.000 1.652 31 R CB -1.254 29.040 30.300 -0.011 0.000 1.175 31 R HN 0.251 nan 8.270 nan 0.000 0.613 32 P HA 0.224 nan 4.420 nan 0.000 0.276 32 P C 0.048 177.504 177.300 0.260 0.000 1.230 32 P CA -0.375 62.859 63.100 0.223 0.000 0.776 32 P CB 0.632 32.425 31.700 0.154 0.000 0.888 33 F N 0.875 121.067 119.950 0.403 0.000 2.186 33 F HA -0.059 4.468 4.527 0.001 0.000 0.299 33 F C 1.751 177.561 175.800 0.016 0.000 1.090 33 F CA 1.699 59.762 58.000 0.105 0.000 1.307 33 F CB -0.273 38.726 39.000 -0.001 0.000 1.019 33 F HN 0.318 nan 8.300 nan 0.000 0.489 34 T N -2.646 112.050 114.554 0.237 0.000 2.864 34 T HA 0.485 4.836 4.350 0.001 0.000 0.299 34 T C -0.398 174.382 174.700 0.134 0.000 1.166 34 T CA -1.207 60.965 62.100 0.120 0.000 1.007 34 T CB 1.690 70.602 68.868 0.074 0.000 1.219 34 T HN -0.108 nan 8.240 nan 0.000 0.506 35 R N 0.428 120.974 120.500 0.078 0.000 2.484 35 R HA 0.427 4.767 4.340 0.001 0.000 0.293 35 R C 1.429 177.772 176.300 0.072 0.000 1.023 35 R CA 1.056 57.195 56.100 0.064 0.000 1.037 35 R CB 0.011 30.329 30.300 0.030 0.000 0.951 35 R HN 1.253 nan 8.270 nan 0.000 0.418 36 G N 1.331 110.181 108.800 0.083 0.000 2.175 36 G HA2 -0.321 3.640 3.960 0.001 0.000 0.244 36 G HA3 -0.321 3.640 3.960 0.001 0.000 0.244 36 G C 0.053 175.043 174.900 0.151 0.000 0.982 36 G CA 0.150 45.299 45.100 0.082 0.000 0.641 36 G HN 0.884 nan 8.290 nan 0.000 0.527 37 H N 1.366 120.481 119.070 0.075 0.000 3.145 37 H HA 0.405 4.961 4.556 0.001 0.000 0.288 37 H C -0.193 175.188 175.328 0.088 0.000 0.969 37 H CA 0.943 57.061 56.048 0.116 0.000 1.444 37 H CB 0.343 30.216 29.762 0.185 0.000 1.500 37 H HN 0.146 nan 8.280 nan 0.000 0.552 38 T N 6.722 121.491 114.554 0.359 0.000 2.856 38 T HA 0.347 4.698 4.350 0.001 0.000 0.283 38 T C -0.242 174.527 174.700 0.114 0.000 1.008 38 T CA -0.797 61.386 62.100 0.139 0.000 0.997 38 T CB 1.223 70.132 68.868 0.069 0.000 0.992 38 T HN 0.459 nan 8.240 nan 0.000 0.454 39 L N 2.555 123.749 121.223 -0.048 0.000 2.307 39 L HA 0.623 4.964 4.340 0.001 0.000 0.284 39 L C -0.539 176.259 176.870 -0.120 0.000 1.023 39 L CA -1.137 53.621 54.840 -0.137 0.000 0.810 39 L CB 1.616 43.485 42.059 -0.317 0.000 1.231 39 L HN 0.310 nan 8.230 nan 0.000 0.423 40 V N 5.072 124.945 119.914 -0.069 0.000 2.370 40 V HA 0.423 4.543 4.120 0.001 0.000 0.279 40 V C 0.073 176.193 176.094 0.045 0.000 1.029 40 V CA -0.201 62.079 62.300 -0.033 0.000 0.870 40 V CB 1.619 33.387 31.823 -0.092 0.000 0.984 40 V HN 0.512 nan 8.190 nan 0.000 0.451 41 I N 7.147 127.763 120.570 0.077 0.000 2.439 41 I HA 0.371 4.542 4.170 0.001 0.000 0.283 41 I C -2.560 173.717 176.117 0.268 0.000 1.023 41 I CA -2.120 59.231 61.300 0.085 0.000 1.100 41 I CB 2.449 40.301 38.000 -0.248 0.000 1.238 41 I HN 0.410 nan 8.210 nan 0.000 0.445 42 P HA 0.083 nan 4.420 nan 0.000 0.265 42 P C 0.170 177.585 177.300 0.192 0.000 1.193 42 P CA -0.094 63.131 63.100 0.208 0.000 0.765 42 P CB 0.685 32.505 31.700 0.200 0.000 0.823 43 K N 0.514 120.914 120.400 -0.001 0.000 2.211 43 K HA -0.004 4.316 4.320 0.001 0.000 0.203 43 K C 0.447 177.117 176.600 0.117 0.000 1.050 43 K CA 0.972 57.297 56.287 0.063 0.000 0.945 43 K CB -0.230 32.257 32.500 -0.023 0.000 0.732 43 K HN 0.503 nan 8.250 nan 0.000 0.451 44 T N 0.763 115.341 114.554 0.040 0.000 2.832 44 T HA 0.021 4.371 4.350 0.001 0.000 0.296 44 T C -0.515 174.165 174.700 -0.034 0.000 0.968 44 T CA -0.206 61.911 62.100 0.029 0.000 1.107 44 T CB 0.605 69.459 68.868 -0.024 0.000 0.916 44 T HN 0.175 nan 8.240 nan 0.000 0.517 45 H N 2.931 121.906 119.070 -0.158 0.000 2.944 45 H HA 0.393 4.949 4.556 0.001 0.000 0.278 45 H C 0.495 175.667 175.328 -0.260 0.000 1.083 45 H CA -0.037 55.746 56.048 -0.441 0.000 1.479 45 H CB 0.142 29.793 29.762 -0.185 0.000 1.486 45 H HN 0.694 nan 8.280 nan 0.000 0.493 46 T N 0.981 115.212 114.554 -0.538 0.000 2.901 46 T HA 0.328 4.678 4.350 0.001 0.000 0.293 46 T C 0.690 175.140 174.700 -0.416 0.000 1.084 46 T CA -0.608 61.302 62.100 -0.317 0.000 1.008 46 T CB 1.341 70.135 68.868 -0.122 0.000 1.170 46 T HN 0.305 nan 8.240 nan 0.000 0.509 47 V N 0.720 120.530 119.914 -0.174 0.000 2.436 47 V HA 0.232 4.352 4.120 0.001 0.000 0.240 47 V C 0.762 176.870 176.094 0.024 0.000 1.040 47 V CA 1.562 63.835 62.300 -0.044 0.000 1.052 47 V CB -0.845 31.035 31.823 0.095 0.000 0.707 47 V HN 1.113 nan 8.190 nan 0.000 0.469 48 D N -2.459 117.952 120.400 0.019 0.000 3.057 48 D HA 0.197 4.837 4.640 0.001 0.000 0.328 48 D C 0.490 176.793 176.300 0.006 0.000 1.317 48 D CA -0.694 53.318 54.000 0.020 0.000 0.973 48 D CB 0.441 41.274 40.800 0.055 0.000 1.424 48 D HN -0.095 nan 8.370 nan 0.000 0.569 49 L N -0.082 121.142 121.223 0.001 0.000 2.376 49 L HA 0.008 4.349 4.340 0.001 0.000 0.219 49 L C 2.172 179.043 176.870 0.002 0.000 1.133 49 L CA 1.657 56.496 54.840 -0.002 0.000 0.816 49 L CB -0.729 41.324 42.059 -0.011 0.000 0.933 49 L HN 0.687 nan 8.230 nan 0.000 0.449 50 T N -3.514 111.045 114.554 0.007 0.000 2.951 50 T HA -0.118 4.232 4.350 0.001 0.000 0.268 50 T C 1.191 175.895 174.700 0.008 0.000 1.073 50 T CA 1.133 63.237 62.100 0.008 0.000 1.134 50 T CB -0.105 68.770 68.868 0.011 0.000 0.884 50 T HN 0.479 nan 8.240 nan 0.000 0.479 51 D N -0.184 120.220 120.400 0.008 0.000 2.527 51 D HA 0.105 4.746 4.640 0.001 0.000 0.224 51 D C -0.348 175.952 176.300 -0.000 0.000 1.217 51 D CA -0.289 53.714 54.000 0.006 0.000 0.819 51 D CB -0.212 40.593 40.800 0.009 0.000 1.061 51 D HN 0.213 nan 8.370 nan 0.000 0.515 52 T N 2.588 117.143 114.554 0.001 0.000 2.767 52 T HA 0.471 4.822 4.350 0.001 0.000 0.284 52 T C -2.570 172.139 174.700 0.015 0.000 0.973 52 T CA -1.139 60.963 62.100 0.005 0.000 0.996 52 T CB 1.812 70.687 68.868 0.012 0.000 0.927 52 T HN -0.070 nan 8.240 nan 0.000 0.456 53 P HA 0.145 nan 4.420 nan 0.000 0.266 53 P C -1.920 175.400 177.300 0.034 0.000 1.195 53 P CA -1.273 61.841 63.100 0.023 0.000 0.768 53 P CB 0.169 31.882 31.700 0.022 0.000 0.838 54 P HA -0.198 nan 4.420 nan 0.000 0.216 54 P C 1.030 178.356 177.300 0.044 0.000 1.150 54 P CA 1.480 64.597 63.100 0.028 0.000 0.843 54 P CB 0.035 31.746 31.700 0.018 0.000 0.787 55 E N -1.265 118.965 120.200 0.050 0.000 2.153 55 E HA -0.125 4.225 4.350 0.001 0.000 0.194 55 E C 1.925 178.601 176.600 0.127 0.000 0.988 55 E CA 1.547 57.989 56.400 0.071 0.000 0.811 55 E CB -1.269 28.467 29.700 0.059 0.000 0.746 55 E HN 0.253 nan 8.360 nan 0.000 0.466 56 T N 0.026 114.659 114.554 0.132 0.000 2.770 56 T HA -0.089 4.262 4.350 0.001 0.000 0.263 56 T C 2.024 176.869 174.700 0.240 0.000 1.039 56 T CA 1.075 63.313 62.100 0.231 0.000 1.142 56 T CB -0.277 68.675 68.868 0.139 0.000 0.868 56 T HN -0.028 nan 8.240 nan 0.000 0.435 57 V N 2.008 121.993 119.914 0.119 0.000 2.287 57 V HA -0.216 3.905 4.120 0.001 0.000 0.248 57 V C 2.930 179.036 176.094 0.020 0.000 1.053 57 V CA 1.826 64.162 62.300 0.060 0.000 1.027 57 V CB -1.324 30.516 31.823 0.028 0.000 0.646 57 V HN 0.533 nan 8.190 nan 0.000 0.447 58 A N 0.560 123.397 122.820 0.029 0.000 1.892 58 A HA -0.170 4.151 4.320 0.001 0.000 0.218 58 A C 2.433 179.994 177.584 -0.038 0.000 1.188 58 A CA 2.282 54.320 52.037 0.001 0.000 0.631 58 A CB -1.356 17.657 19.000 0.021 0.000 0.822 58 A HN 0.553 nan 8.150 nan 0.000 0.447 59 G N -1.139 107.670 108.800 0.015 0.000 2.408 59 G HA2 -0.201 3.760 3.960 0.001 0.000 0.217 59 G HA3 -0.201 3.760 3.960 0.001 0.000 0.217 59 G C 1.648 176.168 174.900 -0.633 0.000 1.150 59 G CA 1.148 46.185 45.100 -0.105 0.000 0.776 59 G HN 0.491 nan 8.290 nan 0.000 0.542 60 M N 0.841 120.086 119.600 -0.590 0.000 2.108 60 M HA -0.025 4.456 4.480 0.001 0.000 0.261 60 M C 2.774 178.846 176.300 -0.379 0.000 1.066 60 M CA 1.830 56.758 55.300 -0.620 0.000 1.107 60 M CB -0.090 32.425 32.600 -0.142 0.000 1.356 60 M HN 0.284 nan 8.290 nan 0.000 0.406 61 A N 0.019 122.701 122.820 -0.229 0.000 1.902 61 A HA -0.054 4.266 4.320 0.001 0.000 0.217 61 A C 2.273 179.746 177.584 -0.185 0.000 1.181 61 A CA 1.846 53.784 52.037 -0.165 0.000 0.623 61 A CB -1.143 17.795 19.000 -0.103 0.000 0.818 61 A HN 0.652 nan 8.150 nan 0.000 0.443 62 A N -0.579 122.118 122.820 -0.205 0.000 1.902 62 A HA 0.003 4.323 4.320 0.001 0.000 0.217 62 A C 2.229 179.669 177.584 -0.240 0.000 1.181 62 A CA 1.781 53.711 52.037 -0.179 0.000 0.623 62 A CB -0.910 18.009 19.000 -0.134 0.000 0.818 62 A HN 0.381 nan 8.150 nan 0.000 0.443 63 V N -0.027 119.663 119.914 -0.374 0.000 2.343 63 V HA -0.177 3.944 4.120 0.001 0.000 0.247 63 V C 2.839 178.692 176.094 -0.401 0.000 1.051 63 V CA 1.911 63.917 62.300 -0.490 0.000 1.036 63 V CB -1.501 29.927 31.823 -0.659 0.000 0.654 63 V HN 0.613 nan 8.190 nan 0.000 0.451 64 G N -0.935 107.683 108.800 -0.302 0.000 2.476 64 G HA2 -0.389 3.572 3.960 0.001 0.000 0.218 64 G HA3 -0.389 3.572 3.960 0.001 0.000 0.218 64 G C 1.521 176.329 174.900 -0.154 0.000 1.164 64 G CA 1.176 46.159 45.100 -0.196 0.000 0.768 64 G HN 0.556 nan 8.290 nan 0.000 0.560 65 Q N 0.085 119.798 119.800 -0.145 0.000 2.077 65 Q HA -0.212 4.128 4.340 0.001 0.000 0.206 65 Q C 2.562 178.497 176.000 -0.107 0.000 0.989 65 Q CA 1.937 57.676 55.803 -0.107 0.000 0.853 65 Q CB -0.225 28.457 28.738 -0.094 0.000 0.907 65 Q HN 0.528 nan 8.270 nan 0.000 0.418 66 R N 0.035 120.447 120.500 -0.147 0.000 2.091 66 R HA -0.126 4.214 4.340 0.001 0.000 0.238 66 R C 2.209 178.440 176.300 -0.114 0.000 1.136 66 R CA 1.749 57.772 56.100 -0.128 0.000 0.959 66 R CB -0.283 29.913 30.300 -0.174 0.000 0.856 66 R HN 0.412 nan 8.270 nan 0.000 0.437 67 I N 0.585 121.060 120.570 -0.159 0.000 2.315 67 I HA -0.206 3.965 4.170 0.001 0.000 0.248 67 I C 2.529 178.612 176.117 -0.056 0.000 1.117 67 I CA 1.087 62.324 61.300 -0.105 0.000 1.404 67 I CB -0.408 37.516 38.000 -0.127 0.000 1.071 67 I HN 0.333 nan 8.210 nan 0.000 0.419 68 A N 1.120 123.905 122.820 -0.059 0.000 1.883 68 A HA -0.236 4.085 4.320 0.001 0.000 0.217 68 A C 2.398 179.966 177.584 -0.025 0.000 1.186 68 A CA 1.679 53.694 52.037 -0.036 0.000 0.624 68 A CB -0.631 18.345 19.000 -0.041 0.000 0.822 68 A HN 0.310 nan 8.150 nan 0.000 0.444 69 R N -0.614 119.867 120.500 -0.031 0.000 2.091 69 R HA -0.104 4.236 4.340 0.001 0.000 0.238 69 R C 2.496 178.790 176.300 -0.010 0.000 1.136 69 R CA 1.251 57.339 56.100 -0.019 0.000 0.959 69 R CB -0.501 29.786 30.300 -0.021 0.000 0.856 69 R HN 0.535 nan 8.270 nan 0.000 0.437 70 A N 1.316 124.129 122.820 -0.012 0.000 1.877 70 A HA -0.124 4.196 4.320 0.001 0.000 0.216 70 A C 2.409 179.992 177.584 -0.002 0.000 1.186 70 A CA 1.688 53.724 52.037 -0.002 0.000 0.620 70 A CB -0.767 18.235 19.000 0.003 0.000 0.822 70 A HN 0.398 nan 8.150 nan 0.000 0.443 71 A N -0.174 122.643 122.820 -0.005 0.000 1.908 71 A HA -0.219 4.101 4.320 0.001 0.000 0.218 71 A C 2.210 179.795 177.584 0.001 0.000 1.181 71 A CA 1.756 53.790 52.037 -0.004 0.000 0.627 71 A CB -0.517 18.484 19.000 0.001 0.000 0.818 71 A HN 0.556 nan 8.150 nan 0.000 0.445 72 R N -0.315 120.189 120.500 0.006 0.000 2.152 72 R HA -0.109 4.232 4.340 0.001 0.000 0.232 72 R C 1.168 177.482 176.300 0.024 0.000 1.117 72 R CA 1.503 57.613 56.100 0.017 0.000 0.981 72 R CB -0.149 30.157 30.300 0.011 0.000 0.870 72 R HN 0.684 nan 8.270 nan 0.000 0.451 73 E N 0.053 120.263 120.200 0.016 0.000 2.476 73 E HA 0.032 4.382 4.350 0.001 0.000 0.196 73 E C 0.002 176.614 176.600 0.019 0.000 1.029 73 E CA -0.137 56.276 56.400 0.022 0.000 0.896 73 E CB 0.813 30.522 29.700 0.016 0.000 1.012 73 E HN 0.177 nan 8.360 nan 0.000 0.475 74 S N -0.918 114.783 115.700 0.002 0.000 2.693 74 S HA 0.347 4.817 4.470 0.001 0.000 0.276 74 S C 1.330 175.884 174.600 -0.078 0.000 1.192 74 S CA -0.334 57.848 58.200 -0.029 0.000 0.994 74 S CB 1.535 64.709 63.200 -0.043 0.000 1.012 74 S HN 0.080 nan 8.310 nan 0.000 0.550 75 G N -0.190 108.534 108.800 -0.126 0.000 2.708 75 G HA2 0.040 4.001 3.960 0.001 0.000 0.210 75 G HA3 0.040 4.001 3.960 0.001 0.000 0.210 75 G C 0.911 175.386 174.900 -0.708 0.000 1.141 75 G CA 0.151 45.083 45.100 -0.280 0.000 0.788 75 G HN 0.663 nan 8.290 nan 0.000 0.531 76 L N -0.371 120.581 121.223 -0.452 0.000 2.554 76 L HA 0.121 4.461 4.340 0.001 0.000 0.226 76 L C 0.723 177.397 176.870 -0.327 0.000 1.137 76 L CA -0.066 54.537 54.840 -0.396 0.000 0.863 76 L CB -0.365 41.610 42.059 -0.140 0.000 0.985 76 L HN 0.369 nan 8.230 nan 0.000 0.451 77 H N -1.891 117.185 119.070 0.011 0.000 2.886 77 H HA -0.114 4.443 4.556 0.001 0.000 0.294 77 H C 0.619 175.952 175.328 0.008 0.000 1.246 77 H CA 0.424 56.477 56.048 0.009 0.000 1.142 77 H CB -1.935 27.831 29.762 0.007 0.000 1.358 77 H HN 0.401 nan 8.280 nan 0.000 0.406 78 A N 0.810 123.674 122.820 0.073 0.000 2.477 78 A HA 0.214 4.535 4.320 0.001 0.000 0.246 78 A C 1.118 178.731 177.584 0.049 0.000 1.078 78 A CA 0.192 52.260 52.037 0.051 0.000 0.770 78 A CB 0.426 19.442 19.000 0.026 0.000 1.011 78 A HN 0.293 nan 8.150 nan 0.000 0.494 79 D N 1.146 121.570 120.400 0.041 0.000 2.379 79 D HA 0.307 4.947 4.640 0.001 0.000 0.208 79 D C 0.796 177.108 176.300 0.020 0.000 1.065 79 D CA 1.411 55.429 54.000 0.029 0.000 0.848 79 D CB 0.763 41.578 40.800 0.026 0.000 0.949 79 D HN 0.793 nan 8.370 nan 0.000 0.509 80 G N -0.130 108.682 108.800 0.019 0.000 2.340 80 G HA2 0.306 4.267 3.960 0.001 0.000 0.299 80 G HA3 0.306 4.267 3.960 0.001 0.000 0.299 80 G C -1.723 173.185 174.900 0.013 0.000 1.291 80 G CA -0.734 44.374 45.100 0.013 0.000 0.841 80 G HN -0.049 nan 8.290 nan 0.000 0.500 81 N N -0.374 118.331 118.700 0.008 0.000 2.504 81 N HA 0.269 5.009 4.740 0.001 0.000 0.268 81 N C -1.712 173.797 175.510 -0.002 0.000 1.184 81 N CA -0.703 52.350 53.050 0.005 0.000 0.875 81 N CB 2.132 40.615 38.487 -0.007 0.000 1.630 81 N HN 0.517 nan 8.380 nan 0.000 0.486 82 N N 0.891 119.590 118.700 -0.001 0.000 2.426 82 N HA 0.400 5.141 4.740 0.001 0.000 0.275 82 N C -0.565 174.901 175.510 -0.072 0.000 1.019 82 N CA -0.440 52.580 53.050 -0.049 0.000 0.941 82 N CB 1.401 39.848 38.487 -0.067 0.000 1.123 82 N HN 0.351 nan 8.380 nan 0.000 0.486 83 I N 1.897 122.421 120.570 -0.076 0.000 2.353 83 I HA 0.597 4.768 4.170 0.001 0.000 0.293 83 I C 0.128 176.195 176.117 -0.085 0.000 0.992 83 I CA -0.782 60.483 61.300 -0.058 0.000 1.268 83 I CB 0.640 38.607 38.000 -0.055 0.000 1.387 83 I HN 0.502 nan 8.210 nan 0.000 0.478 84 A N 7.450 130.246 122.820 -0.040 0.000 2.486 84 A HA 0.875 5.196 4.320 0.001 0.000 0.300 84 A C -0.967 176.638 177.584 0.034 0.000 1.048 84 A CA -0.494 51.506 52.037 -0.061 0.000 0.696 84 A CB 1.638 20.523 19.000 -0.190 0.000 1.278 84 A HN 0.579 nan 8.150 nan 0.000 0.405 85 I N 1.976 122.534 120.570 -0.020 0.000 2.466 85 I HA 0.292 4.462 4.170 0.001 0.000 0.289 85 I C -0.857 175.229 176.117 -0.051 0.000 1.026 85 I CA -0.798 60.483 61.300 -0.032 0.000 1.078 85 I CB 2.169 40.133 38.000 -0.060 0.000 1.249 85 I HN 0.506 nan 8.210 nan 0.000 0.429 86 N N 4.640 123.310 118.700 -0.049 0.000 2.589 86 N HA 0.142 4.882 4.740 0.001 0.000 0.232 86 N C -0.867 174.601 175.510 -0.070 0.000 1.015 86 N CA -0.385 52.640 53.050 -0.041 0.000 0.931 86 N CB 0.968 39.483 38.487 0.047 0.000 1.150 86 N HN 0.527 nan 8.380 nan 0.000 0.512 87 D N 1.582 121.942 120.400 -0.067 0.000 2.393 87 D HA 0.473 5.113 4.640 0.001 0.000 0.232 87 D C 0.569 176.858 176.300 -0.018 0.000 1.192 87 D CA 0.185 54.159 54.000 -0.043 0.000 0.882 87 D CB 0.046 40.822 40.800 -0.041 0.000 1.038 87 D HN 0.662 nan 8.370 nan 0.000 0.499 88 G N 3.582 112.401 108.800 0.031 0.000 2.690 88 G HA2 -0.231 3.730 3.960 0.001 0.000 0.686 88 G HA3 -0.231 3.730 3.960 0.001 0.000 0.686 88 G C 0.578 175.545 174.900 0.112 0.000 1.277 88 G CA -0.157 45.006 45.100 0.104 0.000 0.799 88 G HN 0.536 nan 8.290 nan 0.000 0.613 89 K N 0.495 121.034 120.400 0.232 0.000 2.103 89 K HA 0.007 4.327 4.320 0.001 0.000 0.207 89 K C 2.798 179.455 176.600 0.096 0.000 1.048 89 K CA 2.277 58.705 56.287 0.235 0.000 0.930 89 K CB -0.350 32.322 32.500 0.287 0.000 0.716 89 K HN 1.138 nan 8.250 nan 0.000 0.444 90 A N 0.618 123.453 122.820 0.024 0.000 2.070 90 A HA -0.039 4.282 4.320 0.001 0.000 0.220 90 A C 1.901 179.339 177.584 -0.243 0.000 1.159 90 A CA 1.640 53.637 52.037 -0.066 0.000 0.656 90 A CB -0.375 18.590 19.000 -0.058 0.000 0.800 90 A HN 0.429 nan 8.150 nan 0.000 0.453 91 A N -2.628 120.048 122.820 -0.240 0.000 2.507 91 A HA 0.526 4.846 4.320 0.001 0.000 0.270 91 A C 0.418 177.776 177.584 -0.376 0.000 1.318 91 A CA -0.054 51.720 52.037 -0.439 0.000 0.924 91 A CB -0.506 18.356 19.000 -0.231 0.000 1.061 91 A HN 0.744 nan 8.150 nan 0.000 0.516 92 F N -2.387 117.576 119.950 0.021 0.000 2.439 92 F HA -0.176 4.352 4.527 0.001 0.000 0.353 92 F C 0.504 176.313 175.800 0.015 0.000 0.600 92 F CA 0.709 58.727 58.000 0.030 0.000 1.636 92 F CB -2.231 36.782 39.000 0.022 0.000 2.155 92 F HN 0.550 nan 8.300 nan 0.000 0.283 93 Q N 1.294 121.155 119.800 0.103 0.000 2.274 93 Q HA 0.344 4.685 4.340 0.001 0.000 0.280 93 Q C 1.250 177.112 176.000 -0.230 0.000 1.047 93 Q CA 1.123 56.870 55.803 -0.093 0.000 0.907 93 Q CB 0.878 29.480 28.738 -0.226 0.000 1.171 93 Q HN 0.430 nan 8.270 nan 0.000 0.381 94 T N -0.772 113.618 114.554 -0.274 0.000 2.969 94 T HA 0.231 4.582 4.350 0.001 0.000 0.258 94 T C 0.031 174.530 174.700 -0.334 0.000 0.962 94 T CA -0.167 61.813 62.100 -0.200 0.000 0.903 94 T CB 0.537 69.413 68.868 0.014 0.000 1.177 94 T HN 0.265 nan 8.240 nan 0.000 0.511 95 V N 2.522 122.168 119.914 -0.446 0.000 2.357 95 V HA 0.487 4.607 4.120 0.001 0.000 0.284 95 V C -0.781 175.042 176.094 -0.452 0.000 1.018 95 V CA -0.872 61.150 62.300 -0.463 0.000 0.841 95 V CB 0.755 32.072 31.823 -0.843 0.000 0.991 95 V HN 0.382 nan 8.190 nan 0.000 0.437 96 F N 3.937 123.888 119.950 0.001 0.000 2.871 96 F HA 0.344 4.872 4.527 0.001 0.000 0.317 96 F C 0.634 176.476 175.800 0.071 0.000 1.193 96 F CA -0.116 57.923 58.000 0.065 0.000 1.311 96 F CB -0.337 38.703 39.000 0.066 0.000 1.380 96 F HN 0.572 nan 8.300 nan 0.000 0.557 97 H N -0.029 119.045 119.070 0.007 0.000 2.840 97 H HA 0.396 4.952 4.556 0.001 0.000 0.340 97 H C -0.380 175.071 175.328 0.206 0.000 1.004 97 H CA -1.257 54.768 56.048 -0.039 0.000 1.288 97 H CB 1.217 31.050 29.762 0.119 0.000 1.607 97 H HN 0.189 nan 8.280 nan 0.000 0.522 98 I N 6.464 127.178 120.570 0.240 0.000 2.815 98 I HA 0.033 4.204 4.170 0.001 0.000 0.291 98 I C -0.471 175.887 176.117 0.402 0.000 1.209 98 I CA 0.904 62.328 61.300 0.207 0.000 1.431 98 I CB -0.064 37.976 38.000 0.067 0.000 1.351 98 I HN 0.762 nan 8.210 nan 0.000 0.585 99 H N 5.722 124.892 119.070 0.167 0.000 2.967 99 H HA 0.461 5.017 4.556 0.001 0.000 0.318 99 H C -1.988 173.359 175.328 0.031 0.000 1.375 99 H CA -1.211 54.902 56.048 0.109 0.000 1.132 99 H CB 0.835 30.672 29.762 0.124 0.000 1.848 99 H HN 0.693 nan 8.280 nan 0.000 0.524 100 L N 1.370 122.603 121.223 0.017 0.000 2.408 100 L HA 0.445 4.785 4.340 0.001 0.000 0.268 100 L C -0.983 175.884 176.870 -0.006 0.000 0.986 100 L CA -0.653 54.177 54.840 -0.017 0.000 0.820 100 L CB 1.893 43.933 42.059 -0.031 0.000 1.303 100 L HN 0.647 nan 8.230 nan 0.000 0.411 101 H N 4.149 123.269 119.070 0.083 0.000 2.502 101 H HA 0.391 4.948 4.556 0.001 0.000 0.327 101 H C -0.903 174.442 175.328 0.029 0.000 1.099 101 H CA -0.536 55.590 56.048 0.131 0.000 1.323 101 H CB 2.113 31.951 29.762 0.127 0.000 1.450 101 H HN 0.344 nan 8.280 nan 0.000 0.502 102 V N 4.738 124.749 119.914 0.161 0.000 2.350 102 V HA 0.113 4.234 4.120 0.001 0.000 0.285 102 V C 0.057 176.185 176.094 0.056 0.000 1.014 102 V CA -0.697 61.643 62.300 0.066 0.000 0.831 102 V CB 1.428 33.267 31.823 0.026 0.000 1.000 102 V HN 0.444 nan 8.190 nan 0.000 0.433 103 V N 7.808 127.697 119.914 -0.041 0.000 2.313 103 V HA 0.345 4.466 4.120 0.001 0.000 0.278 103 V C -2.340 173.749 176.094 -0.008 0.000 1.017 103 V CA -2.055 60.180 62.300 -0.108 0.000 0.823 103 V CB 1.582 33.287 31.823 -0.197 0.000 1.010 103 V HN 0.677 nan 8.190 nan 0.000 0.443 104 P HA 0.254 nan 4.420 nan 0.000 0.268 104 P C -0.414 176.903 177.300 0.028 0.000 1.205 104 P CA -0.030 63.085 63.100 0.026 0.000 0.771 104 P CB 0.578 32.297 31.700 0.032 0.000 0.858 105 R N 2.835 123.352 120.500 0.028 0.000 2.807 105 R HA 0.594 4.935 4.340 0.001 0.000 0.276 105 R C -0.025 176.293 176.300 0.029 0.000 0.979 105 R CA -0.815 55.301 56.100 0.027 0.000 0.928 105 R CB 2.257 32.578 30.300 0.034 0.000 1.191 105 R HN 0.507 nan 8.270 nan 0.000 0.471 106 R N 0.928 121.443 120.500 0.026 0.000 2.686 106 R HA 0.370 4.711 4.340 0.001 0.000 0.283 106 R C -0.616 175.695 176.300 0.019 0.000 0.978 106 R CA -1.100 55.018 56.100 0.030 0.000 0.897 106 R CB 1.722 32.047 30.300 0.041 0.000 1.192 106 R HN 0.466 nan 8.270 nan 0.000 0.457 107 N N 0.904 119.614 118.700 0.017 0.000 2.359 107 N HA -0.018 4.723 4.740 0.001 0.000 0.261 107 N C 0.977 176.490 175.510 0.006 0.000 1.267 107 N CA 1.511 54.567 53.050 0.010 0.000 0.864 107 N CB 0.661 39.152 38.487 0.007 0.000 1.063 107 N HN 0.931 nan 8.380 nan 0.000 0.474 108 G N 2.038 110.840 108.800 0.003 0.000 2.179 108 G HA2 -0.306 3.655 3.960 0.001 0.000 0.257 108 G HA3 -0.306 3.655 3.960 0.001 0.000 0.257 108 G C 0.602 175.500 174.900 -0.003 0.000 1.010 108 G CA 0.652 45.752 45.100 -0.000 0.000 0.736 108 G HN 0.760 nan 8.290 nan 0.000 0.513 109 D N 0.184 120.582 120.400 -0.004 0.000 2.347 109 D HA 0.035 4.676 4.640 0.001 0.000 0.215 109 D C 1.428 177.714 176.300 -0.024 0.000 0.976 109 D CA 0.621 54.615 54.000 -0.011 0.000 0.884 109 D CB -0.092 40.703 40.800 -0.009 0.000 0.915 109 D HN 0.360 nan 8.370 nan 0.000 0.526 110 K N -0.766 119.621 120.400 -0.022 0.000 3.016 110 K HA -0.225 4.096 4.320 0.001 0.000 0.262 110 K C -0.017 176.552 176.600 -0.053 0.000 1.043 110 K CA 0.259 56.529 56.287 -0.028 0.000 0.761 110 K CB -2.354 30.133 32.500 -0.022 0.000 1.230 110 K HN 0.369 nan 8.250 nan 0.000 0.485 111 L N 0.901 122.075 121.223 -0.082 0.000 2.453 111 L HA 0.188 4.529 4.340 0.001 0.000 0.272 111 L C 0.360 177.117 176.870 -0.188 0.000 1.182 111 L CA 0.625 55.365 54.840 -0.167 0.000 0.858 111 L CB 1.245 43.150 42.059 -0.256 0.000 1.120 111 L HN 0.240 nan 8.230 nan 0.000 0.474 112 S N 3.889 119.470 115.700 -0.199 0.000 2.521 112 S HA 0.679 5.150 4.470 0.001 0.000 0.295 112 S C -0.500 174.016 174.600 -0.140 0.000 1.098 112 S CA -0.632 57.498 58.200 -0.116 0.000 0.999 112 S CB 0.450 63.634 63.200 -0.027 0.000 1.034 112 S HN 0.405 nan 8.310 nan 0.000 0.483 121 R N 0.937 121.398 120.500 -0.064 0.000 2.533 121 R HA 0.358 4.698 4.340 0.001 0.000 0.288 121 R C -1.495 174.794 176.300 -0.018 0.000 1.039 121 R CA -0.803 55.275 56.100 -0.035 0.000 0.909 121 R CB 1.491 31.769 30.300 -0.036 0.000 1.195 121 R HN 0.269 nan 8.270 nan 0.000 0.438 122 D N 3.788 124.185 120.400 -0.005 0.000 2.232 122 D HA 0.330 4.970 4.640 0.001 0.000 0.242 122 D C -1.118 175.181 176.300 -0.001 0.000 1.093 122 D CA -2.030 51.972 54.000 0.004 0.000 0.845 122 D CB 2.056 42.864 40.800 0.014 0.000 1.124 122 D HN 0.336 nan 8.370 nan 0.000 0.467 123 P HA -0.012 nan 4.420 nan 0.000 0.220 123 P C -0.135 177.165 177.300 -0.001 0.000 1.148 123 P CA 0.798 63.897 63.100 -0.002 0.000 0.803 123 P CB 0.518 32.218 31.700 -0.000 0.000 0.782 124 D N -0.859 119.542 120.400 0.001 0.000 2.527 124 D HA 0.125 4.765 4.640 0.001 0.000 0.242 124 D C 0.953 177.253 176.300 0.001 0.000 1.285 124 D CA -0.349 53.651 54.000 0.000 0.000 0.886 124 D CB 0.478 41.279 40.800 0.000 0.000 1.402 124 D HN -0.235 nan 8.370 nan 0.000 0.528 125 R N 0.674 121.174 120.500 0.001 0.000 2.120 125 R HA -0.071 4.270 4.340 0.001 0.000 0.234 125 R C 1.379 177.678 176.300 -0.000 0.000 1.123 125 R CA 0.747 56.848 56.100 0.002 0.000 0.975 125 R CB 0.355 30.655 30.300 -0.001 0.000 0.866 125 R HN 0.391 nan 8.270 nan 0.000 0.446 126 E N 0.695 120.894 120.200 -0.002 0.000 2.085 126 E HA -0.236 4.115 4.350 0.001 0.000 0.194 126 E C 1.807 178.406 176.600 -0.003 0.000 0.994 126 E CA 1.096 57.494 56.400 -0.003 0.000 0.801 126 E CB -0.055 29.643 29.700 -0.003 0.000 0.743 126 E HN 0.465 nan 8.360 nan 0.000 0.453 127 E N 0.722 120.920 120.200 -0.003 0.000 2.051 127 E HA -0.142 4.209 4.350 0.001 0.000 0.192 127 E C 2.079 178.673 176.600 -0.010 0.000 0.991 127 E CA 1.377 57.774 56.400 -0.006 0.000 0.799 127 E CB 0.112 29.809 29.700 -0.006 0.000 0.748 127 E HN 0.011 nan 8.360 nan 0.000 0.449 128 S N 0.135 115.831 115.700 -0.007 0.000 2.370 128 S HA -0.150 4.321 4.470 0.001 0.000 0.226 128 S C 1.921 176.520 174.600 -0.003 0.000 1.033 128 S CA 1.048 59.244 58.200 -0.007 0.000 1.011 128 S CB -0.622 62.581 63.200 0.006 0.000 0.852 128 S HN 0.548 nan 8.310 nan 0.000 0.457 129 G N 1.630 110.431 108.800 0.001 0.000 2.421 129 G HA2 -0.251 3.709 3.960 0.001 0.000 0.216 129 G HA3 -0.251 3.709 3.960 0.001 0.000 0.216 129 G C 1.344 176.245 174.900 0.003 0.000 1.171 129 G CA 0.912 46.015 45.100 0.004 0.000 0.775 129 G HN 0.476 nan 8.290 nan 0.000 0.543 130 R N 0.028 120.527 120.500 -0.002 0.000 2.081 130 R HA 0.037 4.378 4.340 0.001 0.000 0.235 130 R C 2.546 178.843 176.300 -0.005 0.000 1.131 130 R CA 1.185 57.283 56.100 -0.002 0.000 0.960 130 R CB -0.400 29.897 30.300 -0.004 0.000 0.856 130 R HN 0.394 nan 8.270 nan 0.000 0.436 131 L N 0.520 121.735 121.223 -0.014 0.000 2.046 131 L HA -0.194 4.147 4.340 0.001 0.000 0.208 131 L C 2.467 179.328 176.870 -0.016 0.000 1.077 131 L CA 1.183 56.008 54.840 -0.025 0.000 0.747 131 L CB -0.405 41.622 42.059 -0.053 0.000 0.896 131 L HN 0.283 nan 8.230 nan 0.000 0.432 132 L N -0.774 120.444 121.223 -0.007 0.000 2.056 132 L HA -0.167 4.173 4.340 0.001 0.000 0.207 132 L C 2.865 179.747 176.870 0.020 0.000 1.078 132 L CA 1.150 55.993 54.840 0.006 0.000 0.749 132 L CB -0.466 41.602 42.059 0.015 0.000 0.901 132 L HN 0.216 nan 8.230 nan 0.000 0.433 133 R N -0.038 120.475 120.500 0.021 0.000 2.081 133 R HA -0.136 4.205 4.340 0.001 0.000 0.235 133 R C 2.415 178.728 176.300 0.021 0.000 1.131 133 R CA 1.329 57.445 56.100 0.027 0.000 0.960 133 R CB -0.465 29.846 30.300 0.018 0.000 0.856 133 R HN 0.343 nan 8.270 nan 0.000 0.436 134 A N 1.292 124.119 122.820 0.011 0.000 1.902 134 A HA -0.098 4.223 4.320 0.001 0.000 0.217 134 A C 2.372 179.963 177.584 0.012 0.000 1.181 134 A CA 1.656 53.699 52.037 0.009 0.000 0.623 134 A CB -0.547 18.455 19.000 0.003 0.000 0.818 134 A HN 0.392 nan 8.150 nan 0.000 0.443 135 A N -0.348 122.479 122.820 0.011 0.000 1.898 135 A HA 0.004 4.325 4.320 0.001 0.000 0.216 135 A C 2.172 179.770 177.584 0.022 0.000 1.181 135 A CA 1.410 53.455 52.037 0.012 0.000 0.620 135 A CB -0.580 18.423 19.000 0.005 0.000 0.819 135 A HN 0.457 nan 8.150 nan 0.000 0.442 136 L N -0.676 120.567 121.223 0.035 0.000 2.017 136 L HA -0.214 4.126 4.340 0.001 0.000 0.208 136 L C 3.116 180.016 176.870 0.050 0.000 1.073 136 L CA 1.142 56.016 54.840 0.057 0.000 0.745 136 L CB -0.531 41.587 42.059 0.098 0.000 0.894 136 L HN 0.434 nan 8.230 nan 0.000 0.432 137 A N -0.766 122.077 122.820 0.037 0.000 1.940 137 A HA -0.304 4.016 4.320 0.001 0.000 0.219 137 A C 2.261 179.859 177.584 0.022 0.000 1.176 137 A CA 2.011 54.063 52.037 0.026 0.000 0.631 137 A CB -0.574 18.436 19.000 0.017 0.000 0.814 137 A HN 0.520 nan 8.150 nan 0.000 0.446 138 Q N -0.592 119.220 119.800 0.020 0.000 2.079 138 Q HA -0.069 4.271 4.340 0.001 0.000 0.200 138 Q C 2.033 178.044 176.000 0.019 0.000 0.974 138 Q CA 1.179 56.992 55.803 0.017 0.000 0.840 138 Q CB -0.189 28.558 28.738 0.015 0.000 0.898 138 Q HN 0.695 nan 8.270 nan 0.000 0.430 139 L N 0.852 122.088 121.223 0.022 0.000 2.083 139 L HA -0.233 4.108 4.340 0.001 0.000 0.209 139 L C 1.919 178.805 176.870 0.026 0.000 1.083 139 L CA 1.127 55.980 54.840 0.022 0.000 0.752 139 L CB -0.420 41.654 42.059 0.024 0.000 0.899 139 L HN 0.271 nan 8.230 nan 0.000 0.433 140 D N -0.486 119.933 120.400 0.032 0.000 2.117 140 D HA -0.136 4.505 4.640 0.001 0.000 0.197 140 D C 2.372 178.684 176.300 0.021 0.000 0.987 140 D CA 1.402 55.420 54.000 0.031 0.000 0.829 140 D CB -0.093 40.727 40.800 0.034 0.000 0.961 140 D HN 0.168 nan 8.370 nan 0.000 0.460 141 S N 0.709 116.420 115.700 0.018 0.000 2.370 141 S HA -0.139 4.331 4.470 0.001 0.000 0.226 141 S C 2.088 176.695 174.600 0.013 0.000 1.033 141 S CA 1.119 59.327 58.200 0.013 0.000 1.011 141 S CB -0.247 62.960 63.200 0.012 0.000 0.852 141 S HN 0.376 nan 8.310 nan 0.000 0.457 142 A N 0.946 123.774 122.820 0.014 0.000 2.172 142 A HA 0.254 4.575 4.320 0.001 0.000 0.216 142 A C 1.132 178.723 177.584 0.012 0.000 1.154 142 A CA 1.381 53.425 52.037 0.012 0.000 0.701 142 A CB -0.606 18.401 19.000 0.012 0.000 0.789 142 A HN 0.608 nan 8.150 nan 0.000 0.465 143 E N 0.000 120.209 120.200 0.014 0.000 2.725 143 E HA 0.000 4.351 4.350 0.001 0.000 0.291 143 E CA 0.000 56.409 56.400 0.014 0.000 0.976 143 E CB 0.000 29.711 29.700 0.018 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440