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 2qo4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLRA ISLPEEVIKL AKDVKPVTEI QQNGSDFTIT DATA SEQUENCE SKTPGKTVTN SFTIGKEAEI TTMDGKKLKc IVKLDGGKLV cRTDRFSHIQ DATA SEQUENCE EIKAGEMVET LTVGGTTMIR KSKKI 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.668 177.584 0.140 0.000 1.274 1 A CA 0.000 52.063 52.037 0.044 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 F N 1.372 121.484 119.950 0.270 0.000 2.259 2 F HA 0.064 4.582 4.527 -0.014 0.000 0.298 2 F C 1.559 177.650 175.800 0.486 0.000 1.088 2 F CA 1.451 59.656 58.000 0.342 0.000 1.358 2 F CB 0.051 39.259 39.000 0.346 0.000 1.040 2 F HN 0.218 nan 8.300 nan 0.000 0.505 3 S N 0.066 116.051 115.700 0.475 0.000 2.549 3 S HA 0.462 4.923 4.470 -0.015 0.000 0.286 3 S C 0.556 175.297 174.600 0.235 0.000 1.314 3 S CA 0.427 58.815 58.200 0.313 0.000 1.062 3 S CB 0.288 63.574 63.200 0.144 0.000 0.865 3 S HN 0.608 nan 8.310 nan 0.000 0.498 4 G N 1.928 110.813 108.800 0.141 0.000 2.346 4 G HA2 0.200 4.151 3.960 -0.015 0.000 0.294 4 G HA3 0.200 4.151 3.960 -0.015 0.000 0.294 4 G C -1.187 173.605 174.900 -0.180 0.000 1.294 4 G CA -0.948 44.072 45.100 -0.132 0.000 0.962 4 G HN 0.663 nan 8.290 nan 0.000 0.508 5 T N 0.521 114.849 114.554 -0.377 0.000 2.797 5 T HA 0.641 4.982 4.350 -0.015 0.000 0.279 5 T C -1.167 173.302 174.700 -0.386 0.000 0.991 5 T CA 0.104 62.077 62.100 -0.212 0.000 0.979 5 T CB 1.018 69.823 68.868 -0.105 0.000 0.943 5 T HN 0.495 nan 8.240 nan 0.000 0.444 6 W N 1.692 123.032 121.300 0.066 0.000 2.819 6 W HA 0.590 5.242 4.660 -0.014 0.000 0.337 6 W C -0.221 176.340 176.519 0.071 0.000 1.077 6 W CA -0.915 56.475 57.345 0.075 0.000 1.226 6 W CB 1.569 31.088 29.460 0.098 0.000 1.419 6 W HN 0.375 nan 8.180 nan 0.000 0.502 7 Q N 2.023 122.009 119.800 0.310 0.000 2.341 7 Q HA 0.501 4.832 4.340 -0.015 0.000 0.268 7 Q C -1.101 175.046 176.000 0.244 0.000 1.013 7 Q CA -0.551 55.379 55.803 0.212 0.000 0.798 7 Q CB 1.489 30.310 28.738 0.139 0.000 1.253 7 Q HN 0.389 nan 8.270 nan 0.000 0.457 8 V N 6.436 126.448 119.914 0.163 0.000 2.617 8 V HA -0.034 4.077 4.120 -0.015 0.000 0.304 8 V C 0.236 176.405 176.094 0.125 0.000 1.040 8 V CA 1.096 63.450 62.300 0.089 0.000 1.149 8 V CB -0.320 31.491 31.823 -0.021 0.000 0.914 8 V HN 0.962 nan 8.190 nan 0.000 0.487 9 Y N 2.999 123.296 120.300 -0.005 0.000 2.435 9 Y HA 0.793 5.334 4.550 -0.014 0.000 0.270 9 Y C 0.340 176.220 175.900 -0.032 0.000 1.093 9 Y CA 0.112 58.205 58.100 -0.012 0.000 1.226 9 Y CB 0.348 38.815 38.460 0.012 0.000 1.289 9 Y HN 0.536 nan 8.280 nan 0.000 0.529 10 A N 1.518 123.837 122.820 -0.835 0.000 2.422 10 A HA 0.770 5.081 4.320 -0.015 0.000 0.302 10 A C -1.344 176.001 177.584 -0.398 0.000 1.041 10 A CA -0.689 50.982 52.037 -0.609 0.000 0.708 10 A CB 1.535 20.049 19.000 -0.809 0.000 1.257 10 A HN 0.374 nan 8.150 nan 0.000 0.414 11 Q N 0.814 120.458 119.800 -0.260 0.000 2.331 11 Q HA 0.491 4.822 4.340 -0.015 0.000 0.272 11 Q C -1.337 174.598 176.000 -0.108 0.000 1.062 11 Q CA -0.549 55.134 55.803 -0.201 0.000 0.806 11 Q CB 3.092 31.674 28.738 -0.261 0.000 1.312 11 Q HN 0.814 nan 8.270 nan 0.000 0.431 12 E N 2.027 122.180 120.200 -0.079 0.000 2.210 12 E HA 0.222 4.562 4.350 -0.015 0.000 0.266 12 E C -0.672 175.929 176.600 0.002 0.000 0.883 12 E CA -0.416 55.963 56.400 -0.035 0.000 0.761 12 E CB 0.627 30.298 29.700 -0.048 0.000 1.156 12 E HN 0.589 nan 8.360 nan 0.000 0.412 13 N N 2.631 121.352 118.700 0.037 0.000 2.747 13 N HA -0.274 4.456 4.740 -0.015 0.000 0.249 13 N C 0.068 175.649 175.510 0.118 0.000 1.107 13 N CA 1.034 54.119 53.050 0.060 0.000 0.707 13 N CB -1.761 36.749 38.487 0.038 0.000 1.054 13 N HN 0.609 nan 8.380 nan 0.000 0.555 14 Y N 1.077 121.369 120.300 -0.014 0.000 2.049 14 Y HA -0.191 4.352 4.550 -0.013 0.000 0.277 14 Y C 2.070 177.998 175.900 0.046 0.000 1.143 14 Y CA 2.379 60.480 58.100 0.001 0.000 1.115 14 Y CB -0.226 38.217 38.460 -0.027 0.000 0.975 14 Y HN 0.290 nan 8.280 nan 0.000 0.487 15 E N -0.217 119.924 120.200 -0.098 0.000 2.150 15 E HA -0.225 4.116 4.350 -0.015 0.000 0.193 15 E C 2.168 178.695 176.600 -0.121 0.000 0.985 15 E CA 1.096 57.366 56.400 -0.216 0.000 0.814 15 E CB -0.222 29.414 29.700 -0.106 0.000 0.752 15 E HN 0.650 nan 8.360 nan 0.000 0.466 16 E N 0.504 120.685 120.200 -0.032 0.000 2.085 16 E HA -0.217 4.124 4.350 -0.015 0.000 0.194 16 E C 1.851 178.443 176.600 -0.014 0.000 0.994 16 E CA 0.900 57.291 56.400 -0.016 0.000 0.801 16 E CB -0.118 29.594 29.700 0.020 0.000 0.743 16 E HN 0.195 nan 8.360 nan 0.000 0.453 17 F N 1.183 121.061 119.950 -0.120 0.000 2.134 17 F HA -0.135 4.388 4.527 -0.006 0.000 0.299 17 F C 1.874 177.564 175.800 -0.183 0.000 1.097 17 F CA 1.251 59.166 58.000 -0.142 0.000 1.264 17 F CB -0.134 38.776 39.000 -0.150 0.000 1.001 17 F HN -0.001 nan 8.300 nan 0.000 0.479 18 L N -0.111 120.958 121.223 -0.257 0.000 2.083 18 L HA -0.200 4.131 4.340 -0.015 0.000 0.209 18 L C 2.644 179.329 176.870 -0.308 0.000 1.083 18 L CA 1.345 55.974 54.840 -0.351 0.000 0.752 18 L CB -0.688 41.167 42.059 -0.341 0.000 0.899 18 L HN 0.072 nan 8.230 nan 0.000 0.433 19 R N 0.004 120.366 120.500 -0.230 0.000 2.081 19 R HA -0.120 4.211 4.340 -0.015 0.000 0.235 19 R C 2.418 178.604 176.300 -0.189 0.000 1.131 19 R CA 1.321 57.318 56.100 -0.172 0.000 0.960 19 R CB -0.443 29.787 30.300 -0.118 0.000 0.856 19 R HN 0.341 nan 8.270 nan 0.000 0.436 20 A N 1.598 124.276 122.820 -0.237 0.000 2.015 20 A HA -0.104 4.207 4.320 -0.015 0.000 0.219 20 A C 1.992 179.410 177.584 -0.276 0.000 1.163 20 A CA 1.159 53.061 52.037 -0.226 0.000 0.646 20 A CB -0.503 18.375 19.000 -0.203 0.000 0.806 20 A HN 0.488 nan 8.150 nan 0.000 0.448 21 I N -5.255 115.065 120.570 -0.416 0.000 3.861 21 I HA 0.283 4.444 4.170 -0.015 0.000 0.329 21 I C 0.330 176.335 176.117 -0.186 0.000 1.321 21 I CA 0.405 61.514 61.300 -0.318 0.000 1.126 21 I CB -0.038 37.682 38.000 -0.466 0.000 1.018 21 I HN 0.017 nan 8.210 nan 0.000 0.407 22 S N 0.925 116.523 115.700 -0.170 0.000 3.635 22 S HA -0.166 4.295 4.470 -0.015 0.000 0.328 22 S C 0.177 174.717 174.600 -0.100 0.000 1.135 22 S CA 0.438 58.571 58.200 -0.112 0.000 0.942 22 S CB -2.044 61.111 63.200 -0.076 0.000 0.930 22 S HN 0.600 nan 8.310 nan 0.000 0.512 23 L N 2.485 123.630 121.223 -0.129 0.000 2.410 23 L HA 0.369 4.700 4.340 -0.015 0.000 0.273 23 L C -1.963 174.854 176.870 -0.088 0.000 1.144 23 L CA -1.244 53.535 54.840 -0.103 0.000 0.863 23 L CB -0.029 41.953 42.059 -0.128 0.000 1.140 23 L HN -0.116 nan 8.230 nan 0.000 0.463 24 P HA -0.018 nan 4.420 nan 0.000 0.265 24 P C 0.172 177.439 177.300 -0.055 0.000 1.187 24 P CA 0.094 63.164 63.100 -0.050 0.000 0.766 24 P CB 0.631 32.311 31.700 -0.034 0.000 0.820 25 E N 3.369 123.538 120.200 -0.051 0.000 2.118 25 E HA -0.262 4.079 4.350 -0.015 0.000 0.195 25 E C 1.618 178.194 176.600 -0.039 0.000 0.992 25 E CA 1.627 57.997 56.400 -0.051 0.000 0.804 25 E CB -0.320 29.355 29.700 -0.042 0.000 0.741 25 E HN 0.520 nan 8.360 nan 0.000 0.458 26 E N 0.119 120.302 120.200 -0.028 0.000 2.150 26 E HA -0.128 4.213 4.350 -0.015 0.000 0.193 26 E C 2.050 178.641 176.600 -0.016 0.000 0.985 26 E CA 1.341 57.730 56.400 -0.018 0.000 0.814 26 E CB -0.410 29.282 29.700 -0.012 0.000 0.752 26 E HN 0.282 nan 8.360 nan 0.000 0.466 27 V N 1.835 121.736 119.914 -0.023 0.000 2.379 27 V HA -0.180 3.930 4.120 -0.015 0.000 0.245 27 V C 2.639 178.717 176.094 -0.028 0.000 1.044 27 V CA 1.290 63.579 62.300 -0.019 0.000 1.036 27 V CB -0.488 31.322 31.823 -0.021 0.000 0.664 27 V HN 0.165 nan 8.190 nan 0.000 0.453 28 I N 1.113 121.647 120.570 -0.059 0.000 2.151 28 I HA -0.344 3.816 4.170 -0.015 0.000 0.243 28 I C 2.622 178.715 176.117 -0.041 0.000 1.080 28 I CA 2.349 63.592 61.300 -0.095 0.000 1.339 28 I CB -0.521 37.400 38.000 -0.132 0.000 1.039 28 I HN 0.439 nan 8.210 nan 0.000 0.409 29 K N 1.281 121.668 120.400 -0.021 0.000 2.097 29 K HA -0.109 4.202 4.320 -0.015 0.000 0.205 29 K C 2.013 178.627 176.600 0.024 0.000 1.050 29 K CA 1.295 57.586 56.287 0.005 0.000 0.938 29 K CB -0.550 31.951 32.500 0.001 0.000 0.718 29 K HN 0.264 nan 8.250 nan 0.000 0.442 30 L N 0.823 122.057 121.223 0.019 0.000 2.131 30 L HA -0.097 4.234 4.340 -0.015 0.000 0.210 30 L C 2.339 179.239 176.870 0.049 0.000 1.092 30 L CA 1.138 55.995 54.840 0.028 0.000 0.759 30 L CB -0.329 41.742 42.059 0.021 0.000 0.903 30 L HN 0.410 nan 8.230 nan 0.000 0.435 31 A N -0.175 122.683 122.820 0.064 0.000 2.345 31 A HA 0.009 4.320 4.320 -0.015 0.000 0.225 31 A C 2.050 179.762 177.584 0.212 0.000 1.243 31 A CA -0.027 52.081 52.037 0.119 0.000 0.875 31 A CB -0.250 18.823 19.000 0.121 0.000 0.929 31 A HN 0.419 nan 8.150 nan 0.000 0.502 32 K N -0.238 120.262 120.400 0.168 0.000 2.103 32 K HA -0.163 4.148 4.320 -0.015 0.000 0.207 32 K C -0.045 176.675 176.600 0.200 0.000 1.048 32 K CA 1.801 58.231 56.287 0.238 0.000 0.930 32 K CB -0.166 32.408 32.500 0.123 0.000 0.716 32 K HN 0.172 nan 8.250 nan 0.000 0.444 33 D N 1.072 121.533 120.400 0.101 0.000 2.402 33 D HA 0.115 4.745 4.640 -0.015 0.000 0.216 33 D C -0.504 175.801 176.300 0.008 0.000 1.128 33 D CA -0.146 53.875 54.000 0.036 0.000 0.833 33 D CB 0.706 41.525 40.800 0.032 0.000 0.971 33 D HN -0.045 nan 8.370 nan 0.000 0.503 34 V N 2.143 122.072 119.914 0.025 0.000 2.521 34 V HA 0.020 4.130 4.120 -0.015 0.000 0.286 34 V C 0.594 176.651 176.094 -0.062 0.000 1.034 34 V CA 0.171 62.477 62.300 0.010 0.000 1.045 34 V CB 0.791 32.649 31.823 0.059 0.000 0.974 34 V HN -0.098 nan 8.190 nan 0.000 0.480 35 K N 6.040 126.421 120.400 -0.032 0.000 2.484 35 K HA 0.406 4.717 4.320 -0.015 0.000 0.226 35 K C -2.681 173.922 176.600 0.005 0.000 1.031 35 K CA -2.004 54.260 56.287 -0.039 0.000 1.026 35 K CB 1.246 33.740 32.500 -0.010 0.000 1.412 35 K HN 0.353 nan 8.250 nan 0.000 0.492 36 P HA 0.018 nan 4.420 nan 0.000 0.268 36 P C -0.219 177.127 177.300 0.076 0.000 1.208 36 P CA -0.265 62.861 63.100 0.044 0.000 0.777 36 P CB 0.639 32.366 31.700 0.044 0.000 0.875 37 V N 3.014 122.981 119.914 0.089 0.000 2.483 37 V HA 0.379 4.490 4.120 -0.015 0.000 0.295 37 V C 0.153 176.333 176.094 0.142 0.000 1.035 37 V CA -0.033 62.337 62.300 0.118 0.000 0.896 37 V CB 1.739 33.617 31.823 0.090 0.000 0.986 37 V HN 0.513 nan 8.190 nan 0.000 0.447 38 T N 4.551 119.230 114.554 0.208 0.000 2.809 38 T HA 0.423 4.764 4.350 -0.015 0.000 0.284 38 T C -0.558 174.322 174.700 0.299 0.000 0.992 38 T CA -0.557 61.684 62.100 0.235 0.000 0.957 38 T CB 1.058 70.070 68.868 0.240 0.000 0.942 38 T HN 0.686 nan 8.240 nan 0.000 0.439 39 E N 2.944 123.273 120.200 0.215 0.000 2.156 39 E HA 0.499 4.840 4.350 -0.015 0.000 0.279 39 E C -0.604 176.125 176.600 0.216 0.000 0.965 39 E CA -0.546 55.972 56.400 0.196 0.000 0.789 39 E CB 1.707 31.473 29.700 0.110 0.000 1.098 39 E HN 0.518 nan 8.360 nan 0.000 0.397 40 I N 2.605 123.339 120.570 0.274 0.000 2.465 40 I HA 0.208 4.369 4.170 -0.015 0.000 0.291 40 I C -0.398 175.826 176.117 0.177 0.000 1.014 40 I CA -0.643 60.814 61.300 0.260 0.000 1.093 40 I CB 1.755 39.997 38.000 0.402 0.000 1.267 40 I HN 0.309 nan 8.210 nan 0.000 0.431 41 Q N 5.977 125.828 119.800 0.085 0.000 2.341 41 Q HA 0.378 4.709 4.340 -0.015 0.000 0.268 41 Q C -0.996 174.932 176.000 -0.120 0.000 1.013 41 Q CA -0.543 55.261 55.803 0.001 0.000 0.798 41 Q CB 2.713 31.436 28.738 -0.024 0.000 1.253 41 Q HN 0.493 nan 8.270 nan 0.000 0.457 42 Q N 2.971 122.662 119.800 -0.182 0.000 2.316 42 Q HA 0.349 4.680 4.340 -0.015 0.000 0.264 42 Q C -1.153 174.639 176.000 -0.347 0.000 0.987 42 Q CA -0.504 54.993 55.803 -0.509 0.000 0.852 42 Q CB 1.037 29.447 28.738 -0.546 0.000 1.287 42 Q HN 0.548 nan 8.270 nan 0.000 0.448 43 N N 3.294 121.757 118.700 -0.396 0.000 2.664 43 N HA 0.236 4.967 4.740 -0.015 0.000 0.257 43 N C 0.076 175.452 175.510 -0.223 0.000 1.108 43 N CA 0.626 53.538 53.050 -0.230 0.000 0.822 43 N CB 1.612 40.006 38.487 -0.156 0.000 1.199 43 N HN 0.993 nan 8.380 nan 0.000 0.529 44 G N 1.956 110.650 108.800 -0.178 0.000 2.602 44 G HA2 -0.367 3.584 3.960 -0.015 0.000 0.310 44 G HA3 -0.367 3.584 3.960 -0.015 0.000 0.310 44 G C 0.855 175.686 174.900 -0.116 0.000 1.183 44 G CA 0.650 45.689 45.100 -0.102 0.000 0.979 44 G HN 0.423 nan 8.290 nan 0.000 0.545 45 S N 1.721 117.406 115.700 -0.026 0.000 2.558 45 S HA 0.218 4.679 4.470 -0.015 0.000 0.217 45 S C 0.168 174.829 174.600 0.102 0.000 0.975 45 S CA 0.781 59.042 58.200 0.100 0.000 0.912 45 S CB 0.022 63.285 63.200 0.106 0.000 0.776 45 S HN 0.543 nan 8.310 nan 0.000 0.526 46 D N 0.855 121.185 120.400 -0.115 0.000 2.232 46 D HA 0.456 5.087 4.640 -0.015 0.000 0.242 46 D C -0.816 175.231 176.300 -0.421 0.000 1.093 46 D CA -0.004 53.908 54.000 -0.146 0.000 0.845 46 D CB 0.745 41.467 40.800 -0.130 0.000 1.124 46 D HN 0.051 nan 8.370 nan 0.000 0.467 47 F N 0.345 120.005 119.950 -0.483 0.000 2.540 47 F HA 0.359 4.878 4.527 -0.013 0.000 0.317 47 F C 0.528 175.980 175.800 -0.580 0.000 1.104 47 F CA -0.613 57.008 58.000 -0.631 0.000 0.913 47 F CB 2.189 40.505 39.000 -1.141 0.000 1.170 47 F HN -0.081 nan 8.300 nan 0.000 0.450 48 T N 4.728 119.182 114.554 -0.166 0.000 2.812 48 T HA 0.676 5.017 4.350 -0.015 0.000 0.282 48 T C -0.556 174.136 174.700 -0.013 0.000 0.990 48 T CA -0.425 61.617 62.100 -0.097 0.000 0.960 48 T CB 0.866 69.700 68.868 -0.057 0.000 0.948 48 T HN 0.313 nan 8.240 nan 0.000 0.438 49 I N 2.760 123.343 120.570 0.021 0.000 2.447 49 I HA 0.340 4.501 4.170 -0.015 0.000 0.287 49 I C -0.124 176.048 176.117 0.092 0.000 1.023 49 I CA -0.715 60.637 61.300 0.087 0.000 1.083 49 I CB 2.160 40.234 38.000 0.124 0.000 1.245 49 I HN 0.481 nan 8.210 nan 0.000 0.434 50 T N 4.200 118.813 114.554 0.098 0.000 2.758 50 T HA 0.372 4.713 4.350 -0.015 0.000 0.285 50 T C -0.147 174.617 174.700 0.105 0.000 0.981 50 T CA -0.473 61.681 62.100 0.089 0.000 0.965 50 T CB 1.221 70.132 68.868 0.071 0.000 0.927 50 T HN 0.459 nan 8.240 nan 0.000 0.448 51 S N 3.667 119.427 115.700 0.101 0.000 2.475 51 S HA 0.522 4.983 4.470 -0.015 0.000 0.298 51 S C -0.324 174.328 174.600 0.086 0.000 1.119 51 S CA -1.037 57.225 58.200 0.104 0.000 1.085 51 S CB 1.042 64.309 63.200 0.112 0.000 1.028 51 S HN 0.523 nan 8.310 nan 0.000 0.489 52 K N 1.989 122.439 120.400 0.083 0.000 2.426 52 K HA 0.594 4.905 4.320 -0.015 0.000 0.254 52 K C -0.518 176.120 176.600 0.063 0.000 0.936 52 K CA -0.705 55.623 56.287 0.068 0.000 0.801 52 K CB 1.985 34.523 32.500 0.063 0.000 1.139 52 K HN 0.738 nan 8.250 nan 0.000 0.424 53 T N -1.329 113.259 114.554 0.057 0.000 2.864 53 T HA 0.483 4.823 4.350 -0.015 0.000 0.289 53 T C -2.854 171.873 174.700 0.044 0.000 1.082 53 T CA -2.610 59.521 62.100 0.052 0.000 1.009 53 T CB 1.414 70.317 68.868 0.058 0.000 1.234 53 T HN 0.113 nan 8.240 nan 0.000 0.526 54 P HA 0.260 nan 4.420 nan 0.000 0.258 54 P C 1.117 178.437 177.300 0.034 0.000 1.187 54 P CA 1.547 64.667 63.100 0.035 0.000 0.767 54 P CB -0.200 31.520 31.700 0.033 0.000 0.770 55 G N 2.387 111.206 108.800 0.031 0.000 2.184 55 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.264 55 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.264 55 G C 0.043 174.962 174.900 0.031 0.000 0.975 55 G CA 0.065 45.182 45.100 0.028 0.000 0.642 55 G HN 0.556 nan 8.290 nan 0.000 0.536 56 K N 0.259 120.681 120.400 0.036 0.000 2.464 56 K HA 0.651 4.962 4.320 -0.015 0.000 0.253 56 K C -0.470 176.157 176.600 0.045 0.000 0.933 56 K CA -0.132 56.179 56.287 0.040 0.000 0.801 56 K CB 2.251 34.777 32.500 0.043 0.000 1.271 56 K HN 0.357 nan 8.250 nan 0.000 0.430 57 T N -1.812 112.769 114.554 0.044 0.000 2.893 57 T HA 0.636 4.977 4.350 -0.015 0.000 0.293 57 T C -0.837 173.894 174.700 0.052 0.000 1.027 57 T CA -0.745 61.386 62.100 0.050 0.000 0.988 57 T CB 1.375 70.270 68.868 0.045 0.000 1.043 57 T HN 0.175 nan 8.240 nan 0.000 0.461 58 V N 2.512 122.463 119.914 0.061 0.000 2.623 58 V HA 0.573 4.684 4.120 -0.015 0.000 0.304 58 V C -0.124 176.011 176.094 0.069 0.000 1.054 58 V CA -0.712 61.626 62.300 0.063 0.000 0.882 58 V CB 2.169 34.035 31.823 0.071 0.000 1.002 58 V HN 1.148 nan 8.190 nan 0.000 0.424 59 T N 4.835 119.426 114.554 0.061 0.000 2.771 59 T HA 0.493 4.834 4.350 -0.015 0.000 0.281 59 T C -0.361 174.379 174.700 0.066 0.000 0.982 59 T CA -0.534 61.603 62.100 0.060 0.000 0.978 59 T CB 0.670 69.565 68.868 0.045 0.000 0.930 59 T HN 0.604 nan 8.240 nan 0.000 0.447 60 N N 1.376 120.125 118.700 0.081 0.000 2.240 60 N HA 0.569 5.299 4.740 -0.015 0.000 0.302 60 N C -1.086 174.474 175.510 0.083 0.000 1.106 60 N CA -0.579 52.532 53.050 0.103 0.000 0.778 60 N CB 2.397 40.974 38.487 0.150 0.000 1.431 60 N HN 0.427 nan 8.380 nan 0.000 0.479 61 S N 0.773 116.523 115.700 0.084 0.000 2.542 61 S HA 0.803 5.264 4.470 -0.015 0.000 0.293 61 S C -1.071 173.601 174.600 0.119 0.000 1.089 61 S CA -0.692 57.508 58.200 -0.001 0.000 0.961 61 S CB 1.133 64.322 63.200 -0.017 0.000 1.062 61 S HN 0.506 nan 8.310 nan 0.000 0.483 62 F N -1.343 118.641 119.950 0.057 0.000 2.686 62 F HA 0.792 5.312 4.527 -0.012 0.000 0.311 62 F C -0.823 175.031 175.800 0.089 0.000 1.128 62 F CA -0.849 57.175 58.000 0.039 0.000 0.946 62 F CB 1.127 40.115 39.000 -0.019 0.000 1.336 62 F HN 0.332 nan 8.300 nan 0.000 0.457 63 T N 3.377 118.118 114.554 0.312 0.000 2.824 63 T HA 0.469 4.810 4.350 -0.015 0.000 0.282 63 T C -0.252 174.615 174.700 0.277 0.000 0.993 63 T CA -0.523 61.722 62.100 0.241 0.000 0.967 63 T CB 1.275 70.215 68.868 0.121 0.000 0.960 63 T HN 0.492 nan 8.240 nan 0.000 0.441 64 I N 2.937 123.681 120.570 0.290 0.000 2.821 64 I HA 0.116 4.277 4.170 -0.015 0.000 0.294 64 I C 1.661 177.837 176.117 0.098 0.000 1.210 64 I CA 1.185 62.593 61.300 0.179 0.000 1.430 64 I CB -0.718 37.389 38.000 0.177 0.000 1.356 64 I HN 1.109 nan 8.210 nan 0.000 0.563 65 G N 5.970 114.799 108.800 0.048 0.000 2.195 65 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.246 65 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.246 65 G C 0.357 175.271 174.900 0.023 0.000 0.984 65 G CA -0.254 44.862 45.100 0.026 0.000 0.633 65 G HN 0.561 nan 8.290 nan 0.000 0.525 66 K N 0.843 121.266 120.400 0.039 0.000 2.323 66 K HA 0.449 4.760 4.320 -0.015 0.000 0.259 66 K C -0.112 176.502 176.600 0.024 0.000 0.947 66 K CA -0.716 55.592 56.287 0.034 0.000 0.819 66 K CB 2.227 34.757 32.500 0.051 0.000 1.109 66 K HN 0.296 nan 8.250 nan 0.000 0.429 67 E N 1.927 122.129 120.200 0.004 0.000 2.465 67 E HA 0.092 4.432 4.350 -0.015 0.000 0.260 67 E C -1.029 175.575 176.600 0.007 0.000 0.980 67 E CA -0.140 56.252 56.400 -0.013 0.000 0.927 67 E CB 0.623 30.311 29.700 -0.019 0.000 0.934 67 E HN 0.613 nan 8.360 nan 0.000 0.459 68 A N 4.441 127.256 122.820 -0.008 0.000 2.380 68 A HA 0.340 4.651 4.320 -0.015 0.000 0.315 68 A C -0.777 176.804 177.584 -0.004 0.000 1.101 68 A CA -0.667 51.385 52.037 0.024 0.000 0.771 68 A CB 1.444 20.489 19.000 0.076 0.000 1.287 68 A HN 0.755 nan 8.150 nan 0.000 0.436 69 E N 1.952 122.162 120.200 0.016 0.000 2.081 69 E HA 0.439 4.780 4.350 -0.015 0.000 0.276 69 E C -1.032 175.583 176.600 0.026 0.000 0.950 69 E CA -0.478 55.926 56.400 0.007 0.000 0.776 69 E CB 0.498 30.204 29.700 0.010 0.000 1.094 69 E HN 0.493 nan 8.360 nan 0.000 0.402 70 I N 4.025 124.604 120.570 0.015 0.000 2.336 70 I HA 0.204 4.365 4.170 -0.015 0.000 0.292 70 I C 0.180 176.328 176.117 0.052 0.000 0.991 70 I CA -0.538 60.787 61.300 0.043 0.000 1.227 70 I CB 1.366 39.381 38.000 0.026 0.000 1.366 70 I HN 0.453 nan 8.210 nan 0.000 0.466 71 T N 4.935 119.531 114.554 0.069 0.000 2.799 71 T HA 0.369 4.710 4.350 -0.015 0.000 0.286 71 T C 0.734 175.491 174.700 0.094 0.000 0.973 71 T CA -0.482 61.660 62.100 0.070 0.000 1.035 71 T CB 1.166 70.070 68.868 0.059 0.000 0.932 71 T HN 0.751 nan 8.240 nan 0.000 0.469 72 T N 1.229 115.845 114.554 0.104 0.000 2.754 72 T HA 0.231 4.572 4.350 -0.015 0.000 0.286 72 T C 1.663 176.421 174.700 0.097 0.000 0.997 72 T CA -0.932 61.243 62.100 0.125 0.000 0.982 72 T CB 0.450 69.404 68.868 0.144 0.000 1.027 72 T HN 0.267 nan 8.240 nan 0.000 0.529 73 M N 1.365 121.023 119.600 0.098 0.000 2.374 73 M HA -0.006 4.465 4.480 -0.015 0.000 0.264 73 M C 1.242 177.581 176.300 0.066 0.000 1.067 73 M CA 1.139 56.486 55.300 0.080 0.000 1.103 73 M CB -1.317 31.332 32.600 0.081 0.000 1.402 73 M HN 0.851 nan 8.290 nan 0.000 0.444 74 D N -1.135 119.305 120.400 0.065 0.000 2.388 74 D HA 0.271 4.902 4.640 -0.015 0.000 0.221 74 D C 1.155 177.483 176.300 0.047 0.000 1.133 74 D CA 0.512 54.543 54.000 0.051 0.000 0.831 74 D CB -0.552 40.275 40.800 0.044 0.000 0.962 74 D HN 0.421 nan 8.370 nan 0.000 0.502 75 G N 0.478 109.309 108.800 0.053 0.000 2.136 75 G HA2 -0.257 3.694 3.960 -0.015 0.000 0.242 75 G HA3 -0.257 3.694 3.960 -0.015 0.000 0.242 75 G C 0.029 174.955 174.900 0.043 0.000 0.989 75 G CA -0.146 44.981 45.100 0.045 0.000 0.682 75 G HN 0.307 nan 8.290 nan 0.000 0.522 76 K N 0.248 120.680 120.400 0.053 0.000 2.098 76 K HA 0.589 4.900 4.320 -0.015 0.000 0.261 76 K C 0.320 176.948 176.600 0.047 0.000 0.987 76 K CA -0.340 55.976 56.287 0.049 0.000 0.916 76 K CB 1.348 33.885 32.500 0.061 0.000 1.039 76 K HN 0.299 nan 8.250 nan 0.000 0.455 77 K N 1.853 122.269 120.400 0.028 0.000 2.244 77 K HA 0.525 4.836 4.320 -0.015 0.000 0.260 77 K C -0.621 175.974 176.600 -0.008 0.000 0.951 77 K CA -0.468 55.829 56.287 0.017 0.000 0.826 77 K CB 1.187 33.694 32.500 0.012 0.000 1.108 77 K HN 0.312 nan 8.250 nan 0.000 0.433 78 L N 2.634 123.843 121.223 -0.024 0.000 2.431 78 L HA 0.476 4.806 4.340 -0.015 0.000 0.266 78 L C -0.737 176.085 176.870 -0.080 0.000 0.978 78 L CA -0.895 53.898 54.840 -0.078 0.000 0.822 78 L CB 2.161 44.132 42.059 -0.146 0.000 1.310 78 L HN 0.400 nan 8.230 nan 0.000 0.409 79 K N 2.011 122.356 120.400 -0.091 0.000 2.138 79 K HA 0.789 5.100 4.320 -0.015 0.000 0.263 79 K C -0.946 175.586 176.600 -0.112 0.000 0.965 79 K CA -0.547 55.691 56.287 -0.082 0.000 0.868 79 K CB 1.875 34.340 32.500 -0.058 0.000 1.083 79 K HN 0.749 nan 8.250 nan 0.000 0.443 80 c N 0.208 118.739 118.600 -0.117 0.000 3.284 80 c HA 0.525 5.086 4.570 -0.015 0.000 0.338 80 c C -0.715 173.294 174.090 -0.134 0.000 1.237 80 c CA -1.210 55.037 56.329 -0.136 0.000 1.276 80 c CB -0.153 42.250 42.510 -0.179 0.000 1.601 80 c HN 0.823 nan 8.230 nan 0.000 0.494 81 I N 2.727 123.226 120.570 -0.118 0.000 2.352 81 I HA 0.328 4.488 4.170 -0.015 0.000 0.290 81 I C 0.140 176.151 176.117 -0.176 0.000 1.036 81 I CA -0.214 61.019 61.300 -0.112 0.000 1.336 81 I CB 1.363 39.322 38.000 -0.068 0.000 1.407 81 I HN 0.572 nan 8.210 nan 0.000 0.497 82 V N 7.802 127.563 119.914 -0.256 0.000 2.470 82 V HA 0.166 4.277 4.120 -0.015 0.000 0.276 82 V C 0.374 176.352 176.094 -0.194 0.000 1.040 82 V CA -0.222 61.855 62.300 -0.372 0.000 1.008 82 V CB 0.384 31.721 31.823 -0.809 0.000 0.990 82 V HN 0.682 nan 8.190 nan 0.000 0.477 83 K N 4.377 124.677 120.400 -0.167 0.000 2.295 83 K HA 0.644 4.955 4.320 -0.015 0.000 0.239 83 K C -1.225 175.332 176.600 -0.071 0.000 0.991 83 K CA -0.991 55.245 56.287 -0.085 0.000 0.845 83 K CB 1.863 34.324 32.500 -0.064 0.000 1.197 83 K HN 0.311 nan 8.250 nan 0.000 0.441 84 L N 1.766 122.978 121.223 -0.019 0.000 2.309 84 L HA 0.312 4.642 4.340 -0.015 0.000 0.282 84 L C -0.921 175.956 176.870 0.011 0.000 1.036 84 L CA -0.082 54.764 54.840 0.010 0.000 0.806 84 L CB 1.291 43.380 42.059 0.051 0.000 1.220 84 L HN 0.709 nan 8.230 nan 0.000 0.429 85 D N 2.175 122.586 120.400 0.019 0.000 2.336 85 D HA 0.380 5.011 4.640 -0.015 0.000 0.248 85 D C 0.571 176.891 176.300 0.034 0.000 1.326 85 D CA -0.053 53.959 54.000 0.019 0.000 0.973 85 D CB 1.086 41.889 40.800 0.006 0.000 1.255 85 D HN 0.734 nan 8.370 nan 0.000 0.558 86 G N 2.554 111.377 108.800 0.038 0.000 2.386 86 G HA2 0.071 4.021 3.960 -0.015 0.000 0.295 86 G HA3 0.071 4.021 3.960 -0.015 0.000 0.295 86 G C 1.172 176.106 174.900 0.057 0.000 0.979 86 G CA 0.859 45.984 45.100 0.041 0.000 1.193 86 G HN 1.607 nan 8.290 nan 0.000 0.508 87 G N -1.080 107.773 108.800 0.088 0.000 2.205 87 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.261 87 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.261 87 G C 0.449 175.473 174.900 0.206 0.000 0.980 87 G CA 1.066 46.247 45.100 0.134 0.000 0.632 87 G HN 1.068 nan 8.290 nan 0.000 0.533 88 K N 0.155 120.637 120.400 0.138 0.000 2.156 88 K HA 0.618 4.929 4.320 -0.015 0.000 0.271 88 K C -0.357 176.268 176.600 0.043 0.000 0.995 88 K CA -0.994 55.371 56.287 0.129 0.000 0.890 88 K CB 1.641 34.178 32.500 0.060 0.000 1.073 88 K HN 0.006 nan 8.250 nan 0.000 0.454 89 L N 2.876 124.072 121.223 -0.044 0.000 2.305 89 L HA 0.250 4.581 4.340 -0.015 0.000 0.281 89 L C -0.393 176.356 176.870 -0.202 0.000 1.085 89 L CA -0.265 54.432 54.840 -0.238 0.000 0.813 89 L CB 1.283 43.036 42.059 -0.511 0.000 1.157 89 L HN 0.320 nan 8.230 nan 0.000 0.436 90 V N 2.617 122.409 119.914 -0.203 0.000 2.443 90 V HA 0.369 4.479 4.120 -0.015 0.000 0.293 90 V C -0.554 175.420 176.094 -0.201 0.000 1.021 90 V CA -0.639 61.572 62.300 -0.150 0.000 0.848 90 V CB 1.839 33.612 31.823 -0.084 0.000 0.998 90 V HN 0.883 nan 8.190 nan 0.000 0.424 91 c N 7.328 125.815 118.600 -0.188 0.000 2.356 91 c HA 0.611 5.172 4.570 -0.015 0.000 0.324 91 c C 0.132 174.158 174.090 -0.107 0.000 1.167 91 c CA -0.680 55.526 56.329 -0.205 0.000 1.420 91 c CB 0.068 42.392 42.510 -0.312 0.000 2.036 91 c HN 0.950 nan 8.230 nan 0.000 0.435 92 R N 4.273 124.709 120.500 -0.107 0.000 2.215 92 R HA 0.467 4.798 4.340 -0.015 0.000 0.336 92 R C 0.615 176.838 176.300 -0.129 0.000 0.996 92 R CA -0.008 56.042 56.100 -0.083 0.000 0.847 92 R CB 1.460 31.726 30.300 -0.057 0.000 1.127 92 R HN 0.884 nan 8.270 nan 0.000 0.465 93 T N -2.294 112.142 114.554 -0.196 0.000 2.923 93 T HA 0.083 4.424 4.350 -0.015 0.000 0.281 93 T C 0.969 175.550 174.700 -0.198 0.000 0.995 93 T CA -0.838 61.111 62.100 -0.252 0.000 0.985 93 T CB 1.263 69.862 68.868 -0.447 0.000 1.114 93 T HN 0.562 nan 8.240 nan 0.000 0.548 94 D N -0.711 119.587 120.400 -0.170 0.000 2.363 94 D HA -0.015 4.616 4.640 -0.015 0.000 0.226 94 D C 1.517 177.760 176.300 -0.096 0.000 1.020 94 D CA 0.457 54.393 54.000 -0.107 0.000 0.892 94 D CB -0.094 40.659 40.800 -0.078 0.000 0.900 94 D HN 0.612 nan 8.370 nan 0.000 0.531 95 R N -1.175 119.223 120.500 -0.169 0.000 2.316 95 R HA 0.281 4.612 4.340 -0.015 0.000 0.201 95 R C -0.354 176.021 176.300 0.125 0.000 0.888 95 R CA 0.158 56.224 56.100 -0.056 0.000 1.041 95 R CB 0.657 30.938 30.300 -0.031 0.000 1.115 95 R HN 0.260 nan 8.270 nan 0.000 0.559 96 F N -2.154 117.831 119.950 0.058 0.000 2.829 96 F HA 0.365 4.881 4.527 -0.020 0.000 0.319 96 F C -1.261 174.596 175.800 0.095 0.000 1.153 96 F CA -1.655 56.418 58.000 0.122 0.000 0.912 96 F CB 0.575 39.747 39.000 0.286 0.000 1.292 96 F HN -0.197 nan 8.300 nan 0.000 0.447 97 S N -0.648 115.263 115.700 0.352 0.000 2.549 97 S HA 0.624 5.085 4.470 -0.015 0.000 0.297 97 S C -1.457 173.338 174.600 0.324 0.000 1.115 97 S CA -0.532 57.798 58.200 0.217 0.000 1.059 97 S CB 1.492 64.756 63.200 0.108 0.000 1.046 97 S HN 1.100 nan 8.310 nan 0.000 0.506 98 H N 1.110 120.244 119.070 0.106 0.000 2.906 98 H HA 0.585 5.130 4.556 -0.018 0.000 0.324 98 H C -1.300 174.002 175.328 -0.044 0.000 0.973 98 H CA -0.877 55.204 56.048 0.056 0.000 1.321 98 H CB 0.592 30.419 29.762 0.109 0.000 1.535 98 H HN 0.605 nan 8.280 nan 0.000 0.518 99 I N 4.303 124.997 120.570 0.207 0.000 2.441 99 I HA 0.229 4.389 4.170 -0.015 0.000 0.295 99 I C -0.578 175.597 176.117 0.097 0.000 0.994 99 I CA -0.550 60.792 61.300 0.069 0.000 1.144 99 I CB 2.064 40.079 38.000 0.026 0.000 1.314 99 I HN 0.580 nan 8.210 nan 0.000 0.445 100 Q N 6.621 126.424 119.800 0.004 0.000 2.285 100 Q HA 0.436 4.767 4.340 -0.015 0.000 0.269 100 Q C -1.540 174.564 176.000 0.172 0.000 1.030 100 Q CA -0.597 55.224 55.803 0.031 0.000 0.788 100 Q CB 2.250 30.913 28.738 -0.126 0.000 1.266 100 Q HN 0.768 nan 8.270 nan 0.000 0.438 101 E N 3.629 123.942 120.200 0.188 0.000 2.433 101 E HA 0.466 4.807 4.350 -0.015 0.000 0.278 101 E C -1.042 175.510 176.600 -0.080 0.000 0.976 101 E CA -0.976 55.519 56.400 0.158 0.000 0.793 101 E CB 1.253 30.987 29.700 0.057 0.000 1.311 101 E HN 0.377 nan 8.360 nan 0.000 0.460 102 I N 1.387 121.781 120.570 -0.293 0.000 2.339 102 I HA 0.412 4.573 4.170 -0.015 0.000 0.290 102 I C -0.312 175.720 176.117 -0.142 0.000 0.994 102 I CA -0.518 60.605 61.300 -0.296 0.000 1.191 102 I CB 0.771 38.526 38.000 -0.407 0.000 1.343 102 I HN 0.599 nan 8.210 nan 0.000 0.458 103 K N 4.374 124.726 120.400 -0.080 0.000 2.507 103 K HA 0.601 4.911 4.320 -0.015 0.000 0.251 103 K C -0.005 176.598 176.600 0.004 0.000 0.943 103 K CA -0.403 55.865 56.287 -0.032 0.000 0.794 103 K CB 1.736 34.222 32.500 -0.024 0.000 1.188 103 K HN 0.677 nan 8.250 nan 0.000 0.428 104 A N 2.997 125.824 122.820 0.011 0.000 2.704 104 A HA -0.164 4.146 4.320 -0.015 0.000 0.299 104 A C 0.999 178.615 177.584 0.054 0.000 1.507 104 A CA 1.574 53.628 52.037 0.029 0.000 0.776 104 A CB -2.383 16.637 19.000 0.033 0.000 1.027 104 A HN 1.718 nan 8.150 nan 0.000 0.475 105 G N -2.147 106.691 108.800 0.063 0.000 2.168 105 G HA2 -0.247 3.704 3.960 -0.015 0.000 0.263 105 G HA3 -0.247 3.704 3.960 -0.015 0.000 0.263 105 G C -0.140 174.901 174.900 0.235 0.000 0.977 105 G CA 1.039 46.213 45.100 0.123 0.000 0.659 105 G HN 1.256 nan 8.290 nan 0.000 0.533 106 E N -0.557 119.742 120.200 0.164 0.000 2.244 106 E HA 0.566 4.907 4.350 -0.015 0.000 0.266 106 E C -0.120 176.422 176.600 -0.097 0.000 0.914 106 E CA -1.078 55.439 56.400 0.195 0.000 0.794 106 E CB 1.383 31.206 29.700 0.204 0.000 1.210 106 E HN 0.108 nan 8.360 nan 0.000 0.414 107 M N 3.252 122.638 119.600 -0.357 0.000 2.077 107 M HA 0.246 4.717 4.480 -0.015 0.000 0.348 107 M C -1.557 174.598 176.300 -0.241 0.000 1.252 107 M CA -0.489 54.445 55.300 -0.610 0.000 1.096 107 M CB 0.479 32.261 32.600 -1.362 0.000 1.568 107 M HN 0.266 nan 8.290 nan 0.000 0.456 108 V N 5.862 125.686 119.914 -0.151 0.000 2.417 108 V HA 0.424 4.535 4.120 -0.015 0.000 0.291 108 V C -0.398 175.664 176.094 -0.054 0.000 1.024 108 V CA -0.673 61.576 62.300 -0.085 0.000 0.861 108 V CB 1.861 33.648 31.823 -0.059 0.000 0.985 108 V HN 0.756 nan 8.190 nan 0.000 0.436 109 E N 2.225 122.387 120.200 -0.063 0.000 2.187 109 E HA 0.577 4.918 4.350 -0.015 0.000 0.268 109 E C -0.966 175.568 176.600 -0.110 0.000 0.896 109 E CA -0.566 55.813 56.400 -0.035 0.000 0.766 109 E CB 2.173 31.866 29.700 -0.013 0.000 1.142 109 E HN 0.643 nan 8.360 nan 0.000 0.408 110 T N 3.643 118.146 114.554 -0.085 0.000 2.791 110 T HA 0.338 4.679 4.350 -0.015 0.000 0.288 110 T C -0.690 173.890 174.700 -0.199 0.000 0.999 110 T CA -0.699 61.319 62.100 -0.137 0.000 0.952 110 T CB 0.421 69.246 68.868 -0.070 0.000 0.938 110 T HN 0.115 nan 8.240 nan 0.000 0.444 111 L N 4.875 125.857 121.223 -0.401 0.000 2.305 111 L HA 0.602 4.933 4.340 -0.015 0.000 0.284 111 L C 0.539 177.117 176.870 -0.488 0.000 1.013 111 L CA -0.477 53.988 54.840 -0.625 0.000 0.819 111 L CB 1.221 42.462 42.059 -1.363 0.000 1.227 111 L HN 0.825 nan 8.230 nan 0.000 0.417 112 T N 0.284 114.809 114.554 -0.049 0.000 2.893 112 T HA 0.674 5.015 4.350 -0.015 0.000 0.293 112 T C -0.732 174.185 174.700 0.361 0.000 1.027 112 T CA -0.828 61.362 62.100 0.150 0.000 0.988 112 T CB 2.462 71.377 68.868 0.079 0.000 1.043 112 T HN 0.252 nan 8.240 nan 0.000 0.461 113 V N 3.282 123.397 119.914 0.336 0.000 2.524 113 V HA 0.674 4.785 4.120 -0.015 0.000 0.297 113 V C 0.822 176.987 176.094 0.118 0.000 1.035 113 V CA 1.001 63.433 62.300 0.220 0.000 0.867 113 V CB 0.582 32.503 31.823 0.163 0.000 1.004 113 V HN 1.748 nan 8.190 nan 0.000 0.426 114 G N 5.957 114.807 108.800 0.083 0.000 2.622 114 G HA2 -0.263 3.687 3.960 -0.015 0.000 0.307 114 G HA3 -0.263 3.687 3.960 -0.015 0.000 0.307 114 G C 1.011 175.942 174.900 0.052 0.000 1.226 114 G CA 0.420 45.551 45.100 0.052 0.000 0.997 114 G HN 2.040 nan 8.290 nan 0.000 0.551 115 G N -0.234 108.590 108.800 0.040 0.000 3.042 115 G HA2 0.421 4.371 3.960 -0.015 0.000 0.212 115 G HA3 0.421 4.371 3.960 -0.015 0.000 0.212 115 G C 0.590 175.517 174.900 0.045 0.000 1.166 115 G CA 1.368 46.489 45.100 0.035 0.000 0.767 115 G HN 0.914 nan 8.290 nan 0.000 0.546 116 T N 1.338 115.934 114.554 0.070 0.000 2.743 116 T HA 0.490 4.831 4.350 -0.015 0.000 0.293 116 T C -0.373 174.408 174.700 0.134 0.000 0.945 116 T CA 0.131 62.289 62.100 0.097 0.000 1.030 116 T CB 1.565 70.497 68.868 0.106 0.000 0.912 116 T HN -0.057 nan 8.240 nan 0.000 0.483 117 T N 4.533 119.131 114.554 0.074 0.000 2.840 117 T HA 0.495 4.836 4.350 -0.015 0.000 0.287 117 T C -0.355 174.316 174.700 -0.050 0.000 0.991 117 T CA -0.654 61.446 62.100 0.001 0.000 0.964 117 T CB 1.083 69.942 68.868 -0.015 0.000 0.954 117 T HN 0.575 nan 8.240 nan 0.000 0.438 118 M N 5.088 124.568 119.600 -0.200 0.000 2.300 118 M HA 0.648 5.118 4.480 -0.015 0.000 0.348 118 M C -1.665 174.491 176.300 -0.240 0.000 1.151 118 M CA -0.685 54.479 55.300 -0.227 0.000 1.046 118 M CB 0.698 33.063 32.600 -0.391 0.000 1.647 118 M HN 0.554 nan 8.290 nan 0.000 0.451 119 I N 5.091 125.564 120.570 -0.161 0.000 2.436 119 I HA 0.484 4.644 4.170 -0.015 0.000 0.289 119 I C -0.599 175.418 176.117 -0.167 0.000 1.010 119 I CA -0.827 60.380 61.300 -0.155 0.000 1.098 119 I CB 1.889 39.823 38.000 -0.111 0.000 1.266 119 I HN 0.750 nan 8.210 nan 0.000 0.434 120 R N 5.155 125.546 120.500 -0.182 0.000 2.670 120 R HA 0.725 5.055 4.340 -0.015 0.000 0.289 120 R C -1.528 174.663 176.300 -0.181 0.000 0.965 120 R CA -1.051 54.930 56.100 -0.199 0.000 0.899 120 R CB 2.148 32.327 30.300 -0.202 0.000 1.173 120 R HN 0.457 nan 8.270 nan 0.000 0.456 121 K N 1.667 121.917 120.400 -0.250 0.000 2.324 121 K HA 0.414 4.725 4.320 -0.015 0.000 0.253 121 K C -1.072 175.468 176.600 -0.099 0.000 0.932 121 K CA -0.935 55.236 56.287 -0.193 0.000 0.799 121 K CB 2.514 34.859 32.500 -0.257 0.000 1.154 121 K HN 0.588 nan 8.250 nan 0.000 0.425 122 S N 1.868 117.649 115.700 0.135 0.000 2.513 122 S HA 0.326 4.787 4.470 -0.015 0.000 0.299 122 S C -0.901 174.016 174.600 0.529 0.000 1.087 122 S CA -1.039 57.367 58.200 0.343 0.000 1.012 122 S CB 1.285 64.646 63.200 0.269 0.000 1.044 122 S HN 0.557 nan 8.310 nan 0.000 0.485 123 K N 1.126 121.826 120.400 0.500 0.000 2.118 123 K HA 0.503 4.813 4.320 -0.015 0.000 0.254 123 K C -0.723 176.046 176.600 0.282 0.000 0.961 123 K CA -0.947 55.536 56.287 0.328 0.000 0.876 123 K CB 1.307 33.798 32.500 -0.015 0.000 1.077 123 K HN 0.334 nan 8.250 nan 0.000 0.440 124 K N 2.607 123.040 120.400 0.053 0.000 2.322 124 K HA 0.120 4.431 4.320 -0.015 0.000 0.283 124 K C -0.074 176.378 176.600 -0.246 0.000 1.042 124 K CA -0.535 55.498 56.287 -0.424 0.000 0.958 124 K CB 0.470 32.576 32.500 -0.657 0.000 0.984 124 K HN 0.471 nan 8.250 nan 0.000 0.473 125 I N 0.000 120.413 120.570 -0.262 0.000 2.984 125 I HA 0.000 4.161 4.170 -0.015 0.000 0.288 125 I CA 0.000 61.207 61.300 -0.154 0.000 1.566 125 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494