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 1ir1_1_S DATA FIRST_RESID 2 DATA SEQUENCE KVWPTQNMKR YETLSYLPPL TTDQLARQVD YLLNNKWVPC LEFETDHGFV DATA SEQUENCE YREHHNSPGY YDGRYWTMWK LPMFGCTDPA QVLNELEECK KEYPNAFIRI DATA SEQUENCE IGFDSNRQVQ CVSFIAYKPA GY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.662 176.600 0.104 0.000 0.988 2 K CA 0.000 56.332 56.287 0.075 0.000 0.838 2 K CB 0.000 32.556 32.500 0.093 0.000 1.064 3 V N 2.272 122.241 119.914 0.091 0.000 2.407 3 V HA 0.252 4.372 4.120 -0.000 0.000 0.278 3 V C -0.048 176.140 176.094 0.157 0.000 1.037 3 V CA -0.698 61.670 62.300 0.113 0.000 0.900 3 V CB 0.976 32.837 31.823 0.062 0.000 0.983 3 V HN 0.690 nan 8.190 nan 0.000 0.459 4 W N 6.898 128.204 121.300 0.011 0.000 2.308 4 W HA 0.219 4.879 4.660 -0.000 0.000 0.324 4 W C -2.164 174.359 176.519 0.007 0.000 1.387 4 W CA -1.411 55.944 57.345 0.015 0.000 1.250 4 W CB 0.958 30.434 29.460 0.026 0.000 1.257 4 W HN 0.460 nan 8.180 nan 0.000 0.554 5 P HA -0.022 nan 4.420 nan 0.000 0.268 5 P C 0.723 177.852 177.300 -0.285 0.000 1.208 5 P CA 0.705 63.567 63.100 -0.396 0.000 0.777 5 P CB 0.806 32.205 31.700 -0.502 0.000 0.875 6 T N -2.398 112.069 114.554 -0.145 0.000 2.978 6 T HA 0.102 4.452 4.350 -0.000 0.000 0.248 6 T C 0.533 175.181 174.700 -0.087 0.000 1.018 6 T CA -0.029 62.026 62.100 -0.075 0.000 1.026 6 T CB -0.127 68.723 68.868 -0.029 0.000 1.032 6 T HN 0.329 nan 8.240 nan 0.000 0.485 7 Q N 1.739 121.477 119.800 -0.104 0.000 2.288 7 Q HA 0.388 4.728 4.340 -0.000 0.000 0.254 7 Q C -0.514 175.424 176.000 -0.103 0.000 0.932 7 Q CA -0.400 55.349 55.803 -0.090 0.000 0.902 7 Q CB 0.363 29.053 28.738 -0.080 0.000 1.203 7 Q HN 0.470 nan 8.270 nan 0.000 0.415 8 N N 1.965 120.617 118.700 -0.081 0.000 2.698 8 N HA -0.207 4.533 4.740 -0.000 0.000 0.258 8 N C -0.574 174.891 175.510 -0.075 0.000 0.978 8 N CA 0.240 53.251 53.050 -0.066 0.000 0.777 8 N CB -0.191 38.257 38.487 -0.066 0.000 0.907 8 N HN 0.495 nan 8.380 nan 0.000 0.543 9 M N -0.694 118.845 119.600 -0.101 0.000 2.685 9 M HA 0.118 4.598 4.480 -0.000 0.000 0.355 9 M C 0.088 176.318 176.300 -0.117 0.000 1.197 9 M CA -0.191 55.040 55.300 -0.115 0.000 0.947 9 M CB 0.343 32.849 32.600 -0.157 0.000 1.346 9 M HN 0.027 nan 8.290 nan 0.000 0.516 10 K N 1.728 122.035 120.400 -0.155 0.000 2.489 10 K HA 0.134 4.454 4.320 -0.000 0.000 0.278 10 K C 0.509 176.884 176.600 -0.376 0.000 1.000 10 K CA 0.247 56.320 56.287 -0.357 0.000 1.012 10 K CB 0.942 33.125 32.500 -0.529 0.000 0.903 10 K HN 0.165 nan 8.250 nan 0.000 0.485 11 R N 1.537 121.774 120.500 -0.438 0.000 2.856 11 R HA 0.331 4.671 4.340 -0.000 0.000 0.258 11 R C -0.032 175.929 176.300 -0.565 0.000 1.066 11 R CA -0.609 55.269 56.100 -0.371 0.000 1.045 11 R CB 0.569 30.812 30.300 -0.094 0.000 1.178 11 R HN 0.554 nan 8.270 nan 0.000 0.499 12 Y N 0.405 120.811 120.300 0.177 0.000 2.666 12 Y HA 0.201 4.751 4.550 0.000 0.000 0.264 12 Y C 0.286 176.253 175.900 0.112 0.000 1.054 12 Y CA -0.430 57.767 58.100 0.161 0.000 1.121 12 Y CB 0.394 38.956 38.460 0.171 0.000 1.190 12 Y HN 0.490 nan 8.280 nan 0.000 0.587 13 E N -0.975 119.335 120.200 0.183 0.000 3.335 13 E HA -0.204 4.146 4.350 -0.000 0.000 0.245 13 E C -0.193 176.513 176.600 0.177 0.000 1.424 13 E CA 1.130 57.612 56.400 0.137 0.000 2.044 13 E CB -1.001 28.730 29.700 0.052 0.000 2.060 13 E HN 0.307 nan 8.360 nan 0.000 0.514 14 T N 2.164 116.792 114.554 0.122 0.000 2.800 14 T HA 0.193 4.543 4.350 -0.000 0.000 0.283 14 T C 1.456 176.245 174.700 0.149 0.000 0.999 14 T CA 1.356 63.526 62.100 0.117 0.000 1.176 14 T CB -0.363 68.555 68.868 0.085 0.000 0.973 14 T HN 0.431 nan 8.240 nan 0.000 0.519 15 L N 1.487 122.784 121.223 0.124 0.000 4.892 15 L HA -0.262 4.078 4.340 -0.000 0.000 0.403 15 L C 2.003 178.975 176.870 0.170 0.000 0.913 15 L CA 0.952 55.853 54.840 0.103 0.000 1.653 15 L CB -2.248 39.820 42.059 0.016 0.000 1.780 15 L HN 0.778 nan 8.230 nan 0.000 0.597 16 S N -1.500 114.348 115.700 0.247 0.000 2.555 16 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 16 S C 1.139 175.825 174.600 0.143 0.000 0.978 16 S CA 0.833 59.178 58.200 0.241 0.000 0.934 16 S CB -0.253 63.135 63.200 0.313 0.000 0.766 16 S HN 0.572 nan 8.310 nan 0.000 0.533 17 Y N 1.189 121.561 120.300 0.120 0.000 2.458 17 Y HA 0.512 5.062 4.550 -0.000 0.000 0.256 17 Y C 0.732 176.691 175.900 0.098 0.000 1.159 17 Y CA -0.592 57.580 58.100 0.119 0.000 1.261 17 Y CB 0.108 38.609 38.460 0.069 0.000 1.119 17 Y HN 0.220 nan 8.280 nan 0.000 0.524 18 L N 0.173 121.507 121.223 0.184 0.000 2.365 18 L HA 0.433 4.773 4.340 -0.000 0.000 0.267 18 L C -1.976 174.948 176.870 0.089 0.000 1.033 18 L CA -2.224 52.686 54.840 0.116 0.000 0.802 18 L CB 0.514 42.617 42.059 0.074 0.000 1.267 18 L HN -0.142 nan 8.230 nan 0.000 0.457 19 P HA 0.146 nan 4.420 nan 0.000 0.270 19 P C -2.463 174.865 177.300 0.048 0.000 1.223 19 P CA -0.748 62.384 63.100 0.054 0.000 0.785 19 P CB -0.261 31.464 31.700 0.042 0.000 0.923 20 P HA -0.001 nan 4.420 nan 0.000 0.264 20 P C -0.500 176.821 177.300 0.036 0.000 1.179 20 P CA 0.466 63.592 63.100 0.043 0.000 0.763 20 P CB 0.221 31.942 31.700 0.035 0.000 0.806 21 L N 2.327 123.574 121.223 0.040 0.000 2.410 21 L HA 0.182 4.522 4.340 -0.000 0.000 0.273 21 L C 1.390 178.280 176.870 0.034 0.000 1.152 21 L CA -0.273 54.583 54.840 0.027 0.000 0.855 21 L CB 0.139 42.215 42.059 0.028 0.000 1.129 21 L HN 0.467 nan 8.230 nan 0.000 0.463 22 T N -2.238 112.330 114.554 0.023 0.000 2.816 22 T HA 0.098 4.448 4.350 -0.000 0.000 0.282 22 T C 1.382 176.101 174.700 0.032 0.000 0.993 22 T CA -0.145 61.970 62.100 0.025 0.000 0.994 22 T CB 1.135 70.014 68.868 0.017 0.000 1.025 22 T HN 0.775 nan 8.240 nan 0.000 0.529 23 T N -1.565 113.009 114.554 0.033 0.000 2.833 23 T HA -0.135 4.215 4.350 -0.000 0.000 0.269 23 T C 1.259 175.980 174.700 0.035 0.000 1.054 23 T CA 1.307 63.430 62.100 0.038 0.000 1.135 23 T CB -0.562 68.325 68.868 0.032 0.000 0.869 23 T HN 0.607 nan 8.240 nan 0.000 0.466 24 D N 1.434 121.849 120.400 0.025 0.000 2.149 24 D HA -0.034 4.606 4.640 -0.000 0.000 0.201 24 D C 2.453 178.762 176.300 0.015 0.000 0.972 24 D CA 0.946 54.958 54.000 0.020 0.000 0.835 24 D CB -0.233 40.575 40.800 0.014 0.000 0.966 24 D HN 0.579 nan 8.370 nan 0.000 0.476 25 Q N 0.209 120.013 119.800 0.007 0.000 2.172 25 Q HA -0.015 4.325 4.340 -0.000 0.000 0.200 25 Q C 2.368 178.355 176.000 -0.021 0.000 0.964 25 Q CA 0.341 56.134 55.803 -0.015 0.000 0.855 25 Q CB 0.137 28.861 28.738 -0.024 0.000 0.918 25 Q HN 0.276 nan 8.270 nan 0.000 0.444 26 L N 0.330 121.564 121.223 0.018 0.000 2.027 26 L HA -0.164 4.176 4.340 -0.000 0.000 0.206 26 L C 2.288 179.211 176.870 0.088 0.000 1.074 26 L CA 1.192 56.072 54.840 0.067 0.000 0.745 26 L CB -0.404 41.728 42.059 0.121 0.000 0.898 26 L HN 0.220 nan 8.230 nan 0.000 0.433 27 A N -0.205 122.657 122.820 0.070 0.000 1.908 27 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 27 A C 2.192 179.817 177.584 0.069 0.000 1.181 27 A CA 1.303 53.384 52.037 0.073 0.000 0.627 27 A CB -0.486 18.545 19.000 0.052 0.000 0.818 27 A HN 0.353 nan 8.150 nan 0.000 0.445 28 R N -0.398 120.126 120.500 0.041 0.000 2.096 28 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 28 R C 2.171 178.507 176.300 0.060 0.000 1.127 28 R CA 1.262 57.384 56.100 0.038 0.000 0.968 28 R CB -0.630 29.672 30.300 0.003 0.000 0.861 28 R HN 0.614 nan 8.270 nan 0.000 0.440 29 Q N 0.066 119.878 119.800 0.019 0.000 2.119 29 Q HA -0.039 4.301 4.340 -0.000 0.000 0.201 29 Q C 2.233 178.368 176.000 0.227 0.000 0.972 29 Q CA 1.028 56.845 55.803 0.023 0.000 0.847 29 Q CB -0.318 28.231 28.738 -0.314 0.000 0.903 29 Q HN 0.147 nan 8.270 nan 0.000 0.433 30 V N 1.700 121.749 119.914 0.225 0.000 2.427 30 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 30 V C 1.822 178.016 176.094 0.167 0.000 1.051 30 V CA 1.686 64.125 62.300 0.232 0.000 1.048 30 V CB -0.424 31.510 31.823 0.185 0.000 0.666 30 V HN 0.251 nan 8.190 nan 0.000 0.456 31 D N -0.896 119.585 120.400 0.135 0.000 2.144 31 D HA -0.191 4.449 4.640 -0.000 0.000 0.200 31 D C 1.951 178.308 176.300 0.096 0.000 0.978 31 D CA 1.412 55.467 54.000 0.092 0.000 0.833 31 D CB -0.080 40.765 40.800 0.075 0.000 0.961 31 D HN 0.576 nan 8.370 nan 0.000 0.470 32 Y N 1.787 122.101 120.300 0.023 0.000 2.145 32 Y HA -0.172 4.378 4.550 0.000 0.000 0.286 32 Y C 2.240 178.135 175.900 -0.009 0.000 1.145 32 Y CA 1.141 59.243 58.100 0.003 0.000 1.148 32 Y CB -0.582 37.903 38.460 0.042 0.000 0.981 32 Y HN -0.079 nan 8.280 nan 0.000 0.507 33 L N -0.480 120.795 121.223 0.087 0.000 2.012 33 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 33 L C 2.228 179.055 176.870 -0.071 0.000 1.073 33 L CA 1.807 56.724 54.840 0.128 0.000 0.748 33 L CB -0.431 41.817 42.059 0.315 0.000 0.891 33 L HN 0.348 nan 8.230 nan 0.000 0.431 34 L N -0.258 120.947 121.223 -0.031 0.000 2.156 34 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 34 L C 2.193 178.965 176.870 -0.163 0.000 1.095 34 L CA 0.729 55.534 54.840 -0.057 0.000 0.770 34 L CB -0.701 41.361 42.059 0.004 0.000 0.914 34 L HN 0.364 nan 8.230 nan 0.000 0.439 35 N N 0.059 118.634 118.700 -0.208 0.000 2.381 35 N HA -0.121 4.619 4.740 -0.000 0.000 0.182 35 N C 1.197 176.473 175.510 -0.390 0.000 1.025 35 N CA 0.831 53.743 53.050 -0.229 0.000 0.888 35 N CB -0.240 38.150 38.487 -0.162 0.000 0.965 35 N HN 0.371 nan 8.380 nan 0.000 0.438 36 N N 1.210 119.490 118.700 -0.699 0.000 2.322 36 N HA 0.001 4.741 4.740 -0.000 0.000 0.194 36 N C -0.251 174.707 175.510 -0.921 0.000 1.126 36 N CA 0.178 52.595 53.050 -1.056 0.000 0.845 36 N CB 0.359 37.551 38.487 -2.158 0.000 0.976 36 N HN -0.052 nan 8.380 nan 0.000 0.475 37 K N -0.338 119.761 120.400 -0.502 0.000 3.129 37 K HA -0.157 4.163 4.320 -0.000 0.000 0.273 37 K C -0.601 175.969 176.600 -0.050 0.000 1.123 37 K CA 0.546 56.703 56.287 -0.217 0.000 0.800 37 K CB -1.964 30.454 32.500 -0.136 0.000 1.238 37 K HN 0.303 nan 8.250 nan 0.000 0.492 38 W N 0.023 121.324 121.300 0.001 0.000 2.359 38 W HA 0.429 5.089 4.660 0.000 0.000 0.344 38 W C 0.812 177.372 176.519 0.069 0.000 1.170 38 W CA -1.040 56.330 57.345 0.040 0.000 1.296 38 W CB 0.573 30.038 29.460 0.008 0.000 1.197 38 W HN -0.255 nan 8.180 nan 0.000 0.618 39 V N 4.830 124.965 119.914 0.368 0.000 2.406 39 V HA 0.185 4.305 4.120 -0.000 0.000 0.272 39 V C -1.643 174.565 176.094 0.190 0.000 1.043 39 V CA -1.821 60.628 62.300 0.248 0.000 0.915 39 V CB 0.856 32.829 31.823 0.249 0.000 0.988 39 V HN 0.201 nan 8.190 nan 0.000 0.466 40 P HA 0.340 nan 4.420 nan 0.000 0.278 40 P C -0.751 176.570 177.300 0.034 0.000 1.238 40 P CA -0.277 62.857 63.100 0.057 0.000 0.794 40 P CB 1.656 33.398 31.700 0.070 0.000 0.955 41 C N 3.448 122.747 119.300 -0.001 0.000 3.090 41 C HA 0.606 5.066 4.460 -0.000 0.000 0.347 41 C C -1.470 173.545 174.990 0.041 0.000 1.147 41 C CA -0.443 58.609 59.018 0.056 0.000 1.305 41 C CB 0.617 28.448 27.740 0.153 0.000 1.692 41 C HN 0.419 nan 8.230 nan 0.000 0.506 42 L N 3.998 125.310 121.223 0.149 0.000 2.331 42 L HA 0.720 5.060 4.340 -0.000 0.000 0.275 42 L C -0.005 177.027 176.870 0.270 0.000 1.022 42 L CA 0.268 55.203 54.840 0.157 0.000 0.812 42 L CB 1.627 43.776 42.059 0.152 0.000 1.257 42 L HN 0.673 nan 8.230 nan 0.000 0.435 43 E N 2.022 122.376 120.200 0.257 0.000 2.340 43 E HA 0.632 4.982 4.350 -0.000 0.000 0.273 43 E C -1.595 175.275 176.600 0.450 0.000 0.891 43 E CA -0.647 55.950 56.400 0.329 0.000 0.757 43 E CB 2.742 32.597 29.700 0.259 0.000 1.231 43 E HN 0.353 nan 8.360 nan 0.000 0.439 44 F N -0.370 119.694 119.950 0.190 0.000 2.613 44 F HA 0.813 5.340 4.527 -0.000 0.000 0.314 44 F C -0.893 174.737 175.800 -0.284 0.000 1.075 44 F CA -1.095 56.886 58.000 -0.032 0.000 0.945 44 F CB 1.780 40.672 39.000 -0.178 0.000 1.310 44 F HN 0.275 nan 8.300 nan 0.000 0.467 45 E N 0.023 119.905 120.200 -0.530 0.000 2.304 45 E HA 0.414 4.764 4.350 -0.000 0.000 0.277 45 E C -0.442 175.952 176.600 -0.343 0.000 0.898 45 E CA -0.106 55.845 56.400 -0.748 0.000 0.764 45 E CB 2.019 30.669 29.700 -1.751 0.000 1.216 45 E HN 0.802 nan 8.360 nan 0.000 0.419 46 T N 0.198 114.641 114.554 -0.186 0.000 2.999 46 T HA 0.168 4.518 4.350 -0.000 0.000 0.247 46 T C 0.555 175.204 174.700 -0.086 0.000 1.012 46 T CA 0.358 62.425 62.100 -0.055 0.000 1.048 46 T CB 0.009 68.912 68.868 0.057 0.000 1.020 46 T HN 0.292 nan 8.240 nan 0.000 0.478 47 D N 1.454 121.765 120.400 -0.148 0.000 2.232 47 D HA 0.073 4.713 4.640 -0.000 0.000 0.220 47 D C 0.054 176.086 176.300 -0.447 0.000 0.982 47 D CA 1.010 54.842 54.000 -0.279 0.000 0.892 47 D CB -0.277 40.354 40.800 -0.283 0.000 1.040 47 D HN 0.520 nan 8.370 nan 0.000 0.463 48 H N -0.297 118.702 119.070 -0.118 0.000 2.700 48 H HA 0.459 5.015 4.556 -0.000 0.000 0.269 48 H C 1.180 176.392 175.328 -0.195 0.000 1.222 48 H CA -0.262 55.720 56.048 -0.110 0.000 1.254 48 H CB 1.216 30.973 29.762 -0.009 0.000 1.413 48 H HN 0.061 nan 8.280 nan 0.000 0.507 49 G N 1.972 110.561 108.800 -0.352 0.000 2.598 49 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.215 49 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.215 49 G C -0.165 174.121 174.900 -1.024 0.000 1.131 49 G CA 0.434 44.948 45.100 -0.978 0.000 0.785 49 G HN 0.286 nan 8.290 nan 0.000 0.539 50 F N -1.098 118.885 119.950 0.055 0.000 2.613 50 F HA 0.466 4.993 4.527 0.000 0.000 0.314 50 F C 0.191 176.129 175.800 0.231 0.000 1.075 50 F CA -1.766 56.288 58.000 0.091 0.000 0.945 50 F CB 1.514 40.523 39.000 0.015 0.000 1.310 50 F HN -0.041 nan 8.300 nan 0.000 0.467 51 V N 0.820 120.938 119.914 0.339 0.000 2.740 51 V HA 0.408 4.528 4.120 -0.000 0.000 0.303 51 V C -0.972 175.341 176.094 0.365 0.000 1.054 51 V CA -0.215 62.235 62.300 0.250 0.000 1.106 51 V CB -0.081 31.747 31.823 0.007 0.000 0.957 51 V HN 0.768 nan 8.190 nan 0.000 0.486 52 Y N 1.389 121.773 120.300 0.141 0.000 2.728 52 Y HA 0.850 5.400 4.550 -0.000 0.000 0.330 52 Y C -0.452 175.545 175.900 0.160 0.000 1.234 52 Y CA -2.171 56.012 58.100 0.140 0.000 1.070 52 Y CB 1.598 40.127 38.460 0.116 0.000 1.300 52 Y HN 0.569 nan 8.280 nan 0.000 0.467 53 R N 0.978 121.573 120.500 0.160 0.000 2.521 53 R HA 0.255 4.595 4.340 -0.000 0.000 0.295 53 R C -0.211 176.147 176.300 0.097 0.000 1.183 53 R CA -0.389 55.759 56.100 0.080 0.000 0.957 53 R CB 1.801 32.169 30.300 0.113 0.000 1.171 53 R HN 1.001 nan 8.270 nan 0.000 0.494 54 E N 0.795 121.009 120.200 0.023 0.000 2.288 54 E HA 0.020 4.370 4.350 -0.000 0.000 0.200 54 E C 0.434 176.904 176.600 -0.217 0.000 0.880 54 E CA 0.379 56.727 56.400 -0.086 0.000 0.971 54 E CB 0.422 30.035 29.700 -0.146 0.000 0.954 54 E HN 0.636 nan 8.360 nan 0.000 0.489 55 H N -1.120 118.014 119.070 0.107 0.000 2.563 55 H HA 0.268 4.824 4.556 0.000 0.000 0.264 55 H C 0.251 175.536 175.328 -0.071 0.000 0.957 55 H CA 0.745 56.815 56.048 0.036 0.000 1.173 55 H CB 0.506 30.305 29.762 0.062 0.000 1.420 55 H HN 0.027 nan 8.280 nan 0.000 0.551 56 H N -0.789 118.142 119.070 -0.232 0.000 3.024 56 H HA 0.165 4.721 4.556 0.000 0.000 0.324 56 H C -0.682 174.524 175.328 -0.204 0.000 1.347 56 H CA -0.533 55.260 56.048 -0.425 0.000 1.182 56 H CB 1.314 30.447 29.762 -1.048 0.000 1.889 56 H HN 0.189 nan 8.280 nan 0.000 0.528 57 N N 0.951 119.425 118.700 -0.378 0.000 2.160 57 N HA 0.014 4.754 4.740 -0.000 0.000 0.226 57 N C -0.066 175.349 175.510 -0.157 0.000 1.256 57 N CA 0.002 52.944 53.050 -0.181 0.000 0.890 57 N CB 1.352 39.743 38.487 -0.161 0.000 1.116 57 N HN 0.426 nan 8.380 nan 0.000 0.517 58 S N 1.552 117.179 115.700 -0.122 0.000 2.584 58 S HA 0.291 4.761 4.470 -0.000 0.000 0.270 58 S C -2.600 171.997 174.600 -0.005 0.000 1.346 58 S CA -0.917 57.276 58.200 -0.012 0.000 1.018 58 S CB 0.325 63.615 63.200 0.150 0.000 0.899 58 S HN -0.095 nan 8.310 nan 0.000 0.542 59 P HA 0.185 nan 4.420 nan 0.000 0.260 59 P C 1.066 178.348 177.300 -0.031 0.000 1.172 59 P CA 1.667 64.750 63.100 -0.029 0.000 0.760 59 P CB -0.179 31.521 31.700 -0.000 0.000 0.773 60 G N 1.794 110.541 108.800 -0.089 0.000 2.184 60 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.264 60 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.264 60 G C -0.215 174.600 174.900 -0.141 0.000 0.975 60 G CA -0.132 44.943 45.100 -0.040 0.000 0.642 60 G HN 0.579 nan 8.290 nan 0.000 0.536 61 Y N 0.725 120.787 120.300 -0.396 0.000 2.335 61 Y HA 0.673 5.223 4.550 -0.000 0.000 0.339 61 Y C -0.466 175.085 175.900 -0.582 0.000 0.987 61 Y CA -1.437 56.477 58.100 -0.309 0.000 1.140 61 Y CB 0.735 39.132 38.460 -0.105 0.000 1.173 61 Y HN 0.155 nan 8.280 nan 0.000 0.486 62 Y N 3.401 123.299 120.300 -0.670 0.000 2.504 62 Y HA 0.321 4.871 4.550 -0.000 0.000 0.344 62 Y C -0.519 174.983 175.900 -0.664 0.000 1.023 62 Y CA -1.373 56.461 58.100 -0.444 0.000 1.020 62 Y CB 1.554 39.859 38.460 -0.258 0.000 1.282 62 Y HN 0.520 nan 8.280 nan 0.000 0.454 63 D N 0.421 120.582 120.400 -0.398 0.000 2.277 63 D HA 0.456 5.096 4.640 -0.000 0.000 0.250 63 D C 0.914 176.934 176.300 -0.467 0.000 1.032 63 D CA 0.864 54.531 54.000 -0.554 0.000 0.947 63 D CB 1.801 42.009 40.800 -0.987 0.000 1.159 63 D HN 0.879 nan 8.370 nan 0.000 0.460 64 G N 1.016 109.720 108.800 -0.159 0.000 2.175 64 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 64 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 64 G C 1.150 176.141 174.900 0.151 0.000 0.982 64 G CA 0.381 45.593 45.100 0.186 0.000 0.641 64 G HN 0.472 nan 8.290 nan 0.000 0.527 65 R N -0.966 119.500 120.500 -0.058 0.000 2.075 65 R HA 0.198 4.538 4.340 -0.000 0.000 0.226 65 R C 0.639 176.835 176.300 -0.174 0.000 1.114 65 R CA 0.787 56.758 56.100 -0.215 0.000 0.972 65 R CB -0.103 29.963 30.300 -0.390 0.000 0.869 65 R HN 0.391 nan 8.270 nan 0.000 0.437 66 Y N -0.063 120.256 120.300 0.032 0.000 2.402 66 Y HA 0.012 4.562 4.550 0.000 0.000 0.333 66 Y C 0.241 176.311 175.900 0.284 0.000 1.076 66 Y CA -0.608 57.538 58.100 0.077 0.000 1.299 66 Y CB 0.257 38.743 38.460 0.043 0.000 1.197 66 Y HN -0.016 nan 8.280 nan 0.000 0.517 67 W N 0.596 121.948 121.300 0.087 0.000 3.052 67 W HA 0.509 5.168 4.660 -0.000 0.000 0.366 67 W C -0.388 176.043 176.519 -0.147 0.000 1.438 67 W CA -1.306 56.004 57.345 -0.060 0.000 1.266 67 W CB 0.425 29.831 29.460 -0.090 0.000 1.720 67 W HN 0.140 nan 8.180 nan 0.000 0.657 68 T N 2.232 116.668 114.554 -0.197 0.000 2.837 68 T HA 0.360 4.710 4.350 -0.000 0.000 0.285 68 T C -0.060 174.474 174.700 -0.276 0.000 0.984 68 T CA -0.613 61.239 62.100 -0.413 0.000 1.049 68 T CB 0.792 69.106 68.868 -0.922 0.000 0.947 68 T HN 0.245 nan 8.240 nan 0.000 0.472 69 M N 4.034 123.620 119.600 -0.023 0.000 2.200 69 M HA 0.214 4.694 4.480 -0.000 0.000 0.355 69 M C -0.596 175.918 176.300 0.357 0.000 1.283 69 M CA -0.477 54.920 55.300 0.161 0.000 1.124 69 M CB 0.559 33.231 32.600 0.119 0.000 1.625 69 M HN 0.711 nan 8.290 nan 0.000 0.463 70 W N 8.834 130.303 121.300 0.281 0.000 2.342 70 W HA 0.217 4.877 4.660 0.000 0.000 0.310 70 W C -0.203 176.407 176.519 0.153 0.000 1.128 70 W CA -0.237 57.283 57.345 0.291 0.000 1.322 70 W CB 0.486 30.083 29.460 0.229 0.000 1.251 70 W HN 0.916 nan 8.180 nan 0.000 0.439 71 K N 1.838 122.017 120.400 -0.370 0.000 1.751 71 K HA -0.304 4.016 4.320 -0.000 0.000 0.134 71 K C -0.349 176.202 176.600 -0.081 0.000 1.167 71 K CA 1.482 57.577 56.287 -0.320 0.000 0.330 71 K CB -1.375 30.858 32.500 -0.445 0.000 0.663 71 K HN 0.533 nan 8.250 nan 0.000 0.817 72 L N 0.718 121.914 121.223 -0.045 0.000 2.359 72 L HA 0.485 4.825 4.340 -0.000 0.000 0.256 72 L C -2.466 174.367 176.870 -0.061 0.000 1.026 72 L CA -2.263 52.572 54.840 -0.008 0.000 0.828 72 L CB 1.893 43.969 42.059 0.029 0.000 1.406 72 L HN 0.324 nan 8.230 nan 0.000 0.413 73 P HA 0.121 nan 4.420 nan 0.000 0.267 73 P C -0.674 176.309 177.300 -0.528 0.000 1.200 73 P CA 0.197 63.069 63.100 -0.379 0.000 0.772 73 P CB 0.346 31.613 31.700 -0.722 0.000 0.855 74 M N 2.712 122.145 119.600 -0.278 0.000 3.422 74 M HA 0.208 4.688 4.480 -0.000 0.000 0.248 74 M C -0.498 175.746 176.300 -0.092 0.000 1.433 74 M CA -0.208 55.015 55.300 -0.129 0.000 1.592 74 M CB -0.809 31.789 32.600 -0.003 0.000 1.078 74 M HN 0.179 nan 8.290 nan 0.000 0.578 75 F N 1.207 121.208 119.950 0.083 0.000 2.602 75 F HA 0.253 4.780 4.527 0.000 0.000 0.385 75 F C 1.591 177.425 175.800 0.057 0.000 1.063 75 F CA 1.020 59.061 58.000 0.068 0.000 1.233 75 F CB -0.104 38.922 39.000 0.043 0.000 1.067 75 F HN 0.798 nan 8.300 nan 0.000 0.564 76 G N 1.283 110.226 108.800 0.238 0.000 2.179 76 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 76 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 76 G C 0.283 175.244 174.900 0.102 0.000 0.977 76 G CA -0.242 44.945 45.100 0.145 0.000 0.641 76 G HN 0.964 nan 8.290 nan 0.000 0.533 77 C N 1.914 121.273 119.300 0.098 0.000 2.648 77 C HA 0.633 5.093 4.460 -0.000 0.000 0.419 77 C C 1.970 176.995 174.990 0.059 0.000 1.352 77 C CA 1.441 60.502 59.018 0.072 0.000 1.816 77 C CB 0.160 27.940 27.740 0.067 0.000 2.598 77 C HN 0.992 nan 8.230 nan 0.000 0.598 78 T N -0.159 114.423 114.554 0.047 0.000 3.058 78 T HA 0.193 4.543 4.350 -0.000 0.000 0.278 78 T C -0.362 174.356 174.700 0.031 0.000 0.974 78 T CA 0.012 62.132 62.100 0.033 0.000 0.893 78 T CB -0.162 68.721 68.868 0.026 0.000 1.138 78 T HN 0.711 nan 8.240 nan 0.000 0.529 79 D N 2.875 123.298 120.400 0.038 0.000 2.414 79 D HA 0.380 5.020 4.640 -0.000 0.000 0.232 79 D C -1.360 174.966 176.300 0.044 0.000 1.070 79 D CA -2.581 51.441 54.000 0.037 0.000 0.839 79 D CB 2.243 43.064 40.800 0.035 0.000 1.079 79 D HN -0.081 nan 8.370 nan 0.000 0.521 80 P HA -0.166 nan 4.420 nan 0.000 0.218 80 P C 1.061 178.393 177.300 0.053 0.000 1.148 80 P CA 0.775 63.909 63.100 0.056 0.000 0.822 80 P CB 0.224 31.958 31.700 0.057 0.000 0.784 81 A N 0.102 122.948 122.820 0.043 0.000 2.019 81 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 81 A C 2.465 180.074 177.584 0.041 0.000 1.164 81 A CA 1.910 53.970 52.037 0.038 0.000 0.644 81 A CB -1.298 17.721 19.000 0.032 0.000 0.805 81 A HN 0.175 nan 8.150 nan 0.000 0.449 82 Q N -0.120 119.708 119.800 0.046 0.000 2.084 82 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 82 Q C 1.810 177.846 176.000 0.061 0.000 0.978 82 Q CA 2.184 58.019 55.803 0.053 0.000 0.844 82 Q CB -0.432 28.338 28.738 0.054 0.000 0.898 82 Q HN 0.360 nan 8.270 nan 0.000 0.426 83 V N 0.245 120.196 119.914 0.061 0.000 2.379 83 V HA -0.199 3.921 4.120 -0.000 0.000 0.245 83 V C 2.236 178.356 176.094 0.044 0.000 1.044 83 V CA 1.505 63.843 62.300 0.062 0.000 1.036 83 V CB -0.548 31.317 31.823 0.069 0.000 0.664 83 V HN 0.366 nan 8.190 nan 0.000 0.453 84 L N 0.137 121.386 121.223 0.043 0.000 2.131 84 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 84 L C 2.303 179.176 176.870 0.004 0.000 1.092 84 L CA 1.714 56.569 54.840 0.026 0.000 0.759 84 L CB -0.705 41.376 42.059 0.036 0.000 0.903 84 L HN 0.414 nan 8.230 nan 0.000 0.435 85 N N -0.333 118.379 118.700 0.020 0.000 2.106 85 N HA -0.187 4.553 4.740 -0.000 0.000 0.188 85 N C 1.853 177.373 175.510 0.016 0.000 1.029 85 N CA 0.947 54.008 53.050 0.019 0.000 0.848 85 N CB 0.176 38.686 38.487 0.038 0.000 1.007 85 N HN 0.158 nan 8.380 nan 0.000 0.423 86 E N 0.331 120.561 120.200 0.049 0.000 2.153 86 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 86 E C 1.914 178.426 176.600 -0.147 0.000 0.988 86 E CA 0.404 56.855 56.400 0.086 0.000 0.811 86 E CB -0.396 29.430 29.700 0.209 0.000 0.746 86 E HN 0.346 nan 8.360 nan 0.000 0.466 87 L N 1.772 122.911 121.223 -0.140 0.000 2.017 87 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 87 L C 1.963 178.665 176.870 -0.281 0.000 1.073 87 L CA 1.840 56.547 54.840 -0.223 0.000 0.745 87 L CB -0.391 41.600 42.059 -0.112 0.000 0.894 87 L HN -0.083 nan 8.230 nan 0.000 0.432 88 E N -0.082 120.008 120.200 -0.184 0.000 2.077 88 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 88 E C 2.162 178.630 176.600 -0.220 0.000 0.989 88 E CA 1.281 57.570 56.400 -0.186 0.000 0.800 88 E CB -0.201 29.438 29.700 -0.102 0.000 0.746 88 E HN 0.643 nan 8.360 nan 0.000 0.452 89 E N 0.020 120.114 120.200 -0.176 0.000 2.077 89 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 89 E C 2.215 178.592 176.600 -0.373 0.000 0.989 89 E CA 0.958 57.285 56.400 -0.122 0.000 0.800 89 E CB -0.173 29.600 29.700 0.122 0.000 0.746 89 E HN 0.224 nan 8.360 nan 0.000 0.452 90 C N 1.148 119.939 119.300 -0.849 0.000 2.429 90 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 90 C C 2.457 177.032 174.990 -0.692 0.000 1.262 90 C CA 0.951 59.144 59.018 -1.374 0.000 1.733 90 C CB -0.575 26.200 27.740 -1.607 0.000 2.010 90 C HN 0.310 nan 8.230 nan 0.000 0.483 91 K N 0.282 120.331 120.400 -0.585 0.000 2.097 91 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 91 K C 2.251 178.609 176.600 -0.404 0.000 1.049 91 K CA 1.451 57.376 56.287 -0.604 0.000 0.933 91 K CB -0.184 31.880 32.500 -0.727 0.000 0.717 91 K HN 0.486 nan 8.250 nan 0.000 0.442 92 K N 0.946 121.158 120.400 -0.314 0.000 2.057 92 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 92 K C 1.985 178.459 176.600 -0.210 0.000 1.049 92 K CA 1.396 57.556 56.287 -0.211 0.000 0.931 92 K CB 0.128 32.540 32.500 -0.148 0.000 0.714 92 K HN 0.131 nan 8.250 nan 0.000 0.440 93 E N -1.145 118.911 120.200 -0.241 0.000 2.158 93 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 93 E C -0.350 175.902 176.600 -0.580 0.000 0.982 93 E CA 0.653 56.853 56.400 -0.333 0.000 0.823 93 E CB 0.397 29.978 29.700 -0.197 0.000 0.766 93 E HN 0.217 nan 8.360 nan 0.000 0.468 94 Y N -0.110 120.032 120.300 -0.264 0.000 2.584 94 Y HA 0.213 4.763 4.550 -0.000 0.000 0.358 94 Y C -1.939 173.858 175.900 -0.173 0.000 1.028 94 Y CA -1.861 56.112 58.100 -0.213 0.000 1.148 94 Y CB 1.412 39.689 38.460 -0.305 0.000 1.126 94 Y HN 0.077 nan 8.280 nan 0.000 0.658 95 P HA -0.103 nan 4.420 nan 0.000 0.229 95 P C 0.436 177.830 177.300 0.155 0.000 1.160 95 P CA 1.164 64.281 63.100 0.028 0.000 0.777 95 P CB 0.464 32.155 31.700 -0.015 0.000 0.814 96 N N -0.222 118.534 118.700 0.094 0.000 2.270 96 N HA 0.145 4.885 4.740 -0.000 0.000 0.198 96 N C 0.346 175.847 175.510 -0.015 0.000 1.117 96 N CA -0.232 52.842 53.050 0.039 0.000 0.845 96 N CB -0.006 38.509 38.487 0.046 0.000 0.980 96 N HN -0.022 nan 8.380 nan 0.000 0.486 97 A N 0.224 123.076 122.820 0.053 0.000 2.311 97 A HA 0.689 5.009 4.320 -0.000 0.000 0.334 97 A C -0.940 176.577 177.584 -0.112 0.000 1.139 97 A CA -0.651 51.377 52.037 -0.014 0.000 0.830 97 A CB 0.648 19.714 19.000 0.109 0.000 1.234 97 A HN 0.099 nan 8.150 nan 0.000 0.483 98 F N 0.277 120.099 119.950 -0.213 0.000 2.396 98 F HA 0.560 5.087 4.527 -0.000 0.000 0.343 98 F C 0.261 176.053 175.800 -0.014 0.000 1.104 98 F CA 0.178 58.055 58.000 -0.204 0.000 1.161 98 F CB 1.190 39.951 39.000 -0.399 0.000 1.146 98 F HN 0.240 nan 8.300 nan 0.000 0.522 99 I N 4.039 124.804 120.570 0.325 0.000 2.466 99 I HA 0.477 4.647 4.170 -0.000 0.000 0.289 99 I C -0.678 175.593 176.117 0.257 0.000 1.026 99 I CA -0.867 60.611 61.300 0.298 0.000 1.078 99 I CB 2.039 40.131 38.000 0.153 0.000 1.249 99 I HN 0.596 nan 8.210 nan 0.000 0.429 100 R N 6.261 126.901 120.500 0.234 0.000 2.807 100 R HA 0.796 5.136 4.340 -0.000 0.000 0.276 100 R C -1.601 174.599 176.300 -0.167 0.000 0.979 100 R CA -0.840 55.248 56.100 -0.020 0.000 0.928 100 R CB 2.160 32.411 30.300 -0.082 0.000 1.191 100 R HN 0.489 nan 8.270 nan 0.000 0.471 101 I N 3.960 124.256 120.570 -0.457 0.000 2.377 101 I HA 0.405 4.575 4.170 -0.000 0.000 0.293 101 I C 0.248 176.110 176.117 -0.424 0.000 0.987 101 I CA -1.096 59.935 61.300 -0.447 0.000 1.185 101 I CB 1.625 39.255 38.000 -0.617 0.000 1.341 101 I HN 0.618 nan 8.210 nan 0.000 0.455 102 I N 1.959 122.357 120.570 -0.287 0.000 3.002 102 I HA 0.952 5.122 4.170 -0.000 0.000 0.310 102 I C -0.325 175.602 176.117 -0.316 0.000 1.087 102 I CA -0.755 60.345 61.300 -0.333 0.000 1.017 102 I CB 2.350 40.069 38.000 -0.467 0.000 1.226 102 I HN 0.555 nan 8.210 nan 0.000 0.443 103 G N 3.160 111.755 108.800 -0.341 0.000 2.666 103 G HA2 0.662 4.622 3.960 -0.000 0.000 0.303 103 G HA3 0.662 4.622 3.960 -0.000 0.000 0.303 103 G C -1.599 173.093 174.900 -0.346 0.000 1.412 103 G CA -0.382 44.601 45.100 -0.195 0.000 0.979 103 G HN 0.426 nan 8.290 nan 0.000 0.507 104 F N 1.376 121.311 119.950 -0.025 0.000 2.404 104 F HA 0.370 4.897 4.527 0.000 0.000 0.339 104 F C 0.334 176.113 175.800 -0.037 0.000 1.105 104 F CA -0.954 57.010 58.000 -0.060 0.000 1.087 104 F CB 2.173 41.185 39.000 0.019 0.000 1.143 104 F HN 0.289 nan 8.300 nan 0.000 0.491 105 D N 1.318 121.763 120.400 0.075 0.000 2.454 105 D HA 0.100 4.740 4.640 -0.000 0.000 0.225 105 D C 0.818 177.213 176.300 0.158 0.000 1.081 105 D CA -0.100 53.965 54.000 0.107 0.000 0.864 105 D CB 1.299 42.053 40.800 -0.076 0.000 1.040 105 D HN 0.551 nan 8.370 nan 0.000 0.517 106 S N 3.281 119.096 115.700 0.192 0.000 2.481 106 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 106 S C 1.494 176.147 174.600 0.087 0.000 0.996 106 S CA 0.243 58.517 58.200 0.122 0.000 0.942 106 S CB 0.058 63.332 63.200 0.123 0.000 0.768 106 S HN 0.421 nan 8.310 nan 0.000 0.520 107 N N 2.141 120.904 118.700 0.105 0.000 2.109 107 N HA 0.038 4.778 4.740 -0.000 0.000 0.188 107 N C 1.756 177.302 175.510 0.061 0.000 1.034 107 N CA 1.099 54.197 53.050 0.079 0.000 0.846 107 N CB -0.154 38.390 38.487 0.095 0.000 1.010 107 N HN 0.496 nan 8.380 nan 0.000 0.425 108 R N 0.414 120.953 120.500 0.065 0.000 2.280 108 R HA 0.107 4.447 4.340 -0.000 0.000 0.195 108 R C 0.085 176.406 176.300 0.035 0.000 0.935 108 R CA -0.062 56.064 56.100 0.043 0.000 1.033 108 R CB 0.167 30.489 30.300 0.036 0.000 0.964 108 R HN 0.294 nan 8.270 nan 0.000 0.489 109 Q N 0.989 120.818 119.800 0.048 0.000 2.460 109 Q HA -0.142 4.198 4.340 -0.000 0.000 0.311 109 Q C -1.222 174.815 176.000 0.061 0.000 1.396 109 Q CA 0.391 56.226 55.803 0.053 0.000 0.838 109 Q CB -0.894 27.861 28.738 0.028 0.000 1.140 109 Q HN 0.262 nan 8.270 nan 0.000 0.415 110 V N -1.936 118.008 119.914 0.051 0.000 2.925 110 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 110 V C -0.497 175.572 176.094 -0.041 0.000 1.104 110 V CA -1.014 61.292 62.300 0.009 0.000 0.954 110 V CB 2.124 33.921 31.823 -0.043 0.000 1.022 110 V HN 0.275 nan 8.190 nan 0.000 0.427 111 Q N 1.928 121.676 119.800 -0.086 0.000 2.295 111 Q HA 0.342 4.682 4.340 -0.000 0.000 0.259 111 Q C 0.109 175.913 176.000 -0.328 0.000 0.976 111 Q CA -0.352 55.302 55.803 -0.250 0.000 0.923 111 Q CB 1.465 30.029 28.738 -0.289 0.000 1.185 111 Q HN 0.939 nan 8.270 nan 0.000 0.410 112 C N 2.390 121.356 119.300 -0.556 0.000 2.799 112 C HA 0.240 4.700 4.460 -0.000 0.000 0.267 112 C C 0.503 175.241 174.990 -0.419 0.000 1.257 112 C CA -0.257 58.356 59.018 -0.675 0.000 1.702 112 C CB 0.061 26.868 27.740 -1.555 0.000 1.934 112 C HN 0.519 nan 8.230 nan 0.000 0.594 113 V N 0.272 120.017 119.914 -0.282 0.000 2.808 113 V HA 0.687 4.807 4.120 -0.000 0.000 0.308 113 V C -0.744 175.328 176.094 -0.036 0.000 1.099 113 V CA -0.046 62.253 62.300 -0.003 0.000 0.920 113 V CB 2.025 33.968 31.823 0.199 0.000 1.014 113 V HN 0.153 nan 8.190 nan 0.000 0.425 114 S N 4.654 120.404 115.700 0.084 0.000 2.550 114 S HA 0.750 5.220 4.470 -0.000 0.000 0.274 114 S C -1.395 173.291 174.600 0.142 0.000 1.110 114 S CA -0.510 57.675 58.200 -0.024 0.000 1.013 114 S CB 0.583 63.703 63.200 -0.133 0.000 1.152 114 S HN 1.133 nan 8.310 nan 0.000 0.450 115 F N 2.442 122.375 119.950 -0.028 0.000 2.641 115 F HA 0.738 5.264 4.527 -0.000 0.000 0.308 115 F C -1.199 174.621 175.800 0.034 0.000 1.105 115 F CA -1.362 56.647 58.000 0.015 0.000 0.964 115 F CB 0.494 39.517 39.000 0.038 0.000 1.294 115 F HN 0.345 nan 8.300 nan 0.000 0.442 116 I N 2.866 123.542 120.570 0.176 0.000 2.533 116 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 116 I C 0.740 176.949 176.117 0.153 0.000 1.109 116 I CA 0.268 61.630 61.300 0.103 0.000 1.412 116 I CB 1.290 39.339 38.000 0.080 0.000 1.396 116 I HN 0.875 nan 8.210 nan 0.000 0.543 117 A N 6.724 129.589 122.820 0.074 0.000 2.288 117 A HA 0.204 4.524 4.320 -0.000 0.000 0.216 117 A C -0.136 177.556 177.584 0.179 0.000 1.199 117 A CA 0.219 52.339 52.037 0.139 0.000 0.891 117 A CB 0.022 19.044 19.000 0.038 0.000 0.923 117 A HN 0.653 nan 8.150 nan 0.000 0.500 118 Y N -0.354 119.940 120.300 -0.011 0.000 2.482 118 Y HA 0.553 5.103 4.550 0.000 0.000 0.334 118 Y C -1.390 174.450 175.900 -0.100 0.000 1.091 118 Y CA -1.037 57.030 58.100 -0.054 0.000 1.027 118 Y CB 1.172 39.585 38.460 -0.078 0.000 1.306 118 Y HN -0.017 nan 8.280 nan 0.000 0.446 119 K N 7.433 127.275 120.400 -0.930 0.000 2.378 119 K HA 0.499 4.819 4.320 -0.000 0.000 0.252 119 K C -2.745 173.187 176.600 -1.113 0.000 0.931 119 K CA -2.055 53.707 56.287 -0.876 0.000 0.794 119 K CB 2.339 34.557 32.500 -0.470 0.000 1.181 119 K HN 0.385 nan 8.250 nan 0.000 0.425 120 P HA 0.022 nan 4.420 nan 0.000 0.274 120 P C -0.746 176.442 177.300 -0.187 0.000 1.260 120 P CA -0.439 62.362 63.100 -0.497 0.000 0.793 120 P CB 0.420 31.860 31.700 -0.432 0.000 1.048 121 A N -0.273 122.497 122.820 -0.084 0.000 2.546 121 A HA 0.389 4.709 4.320 -0.000 0.000 0.243 121 A C 1.386 178.930 177.584 -0.067 0.000 1.063 121 A CA 0.824 52.829 52.037 -0.053 0.000 0.757 121 A CB -1.674 17.303 19.000 -0.037 0.000 0.991 121 A HN 0.920 nan 8.150 nan 0.000 0.503 122 G N 0.613 109.336 108.800 -0.128 0.000 2.157 122 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.239 122 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.239 122 G C -0.110 174.514 174.900 -0.461 0.000 0.982 122 G CA 0.584 45.514 45.100 -0.284 0.000 0.650 122 G HN 0.843 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 123 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 123 Y CA 0.000 58.160 58.100 0.099 0.000 1.940 123 Y CB 0.000 38.552 38.460 0.154 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758