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 2phf_1_A DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FYAQDSNTWD PNYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYTA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.331 176.300 0.052 0.000 2.045 2 D CA 0.000 54.039 54.000 0.065 0.000 0.868 2 D CB 0.000 40.821 40.800 0.034 0.000 0.688 3 S N 0.385 116.131 115.700 0.078 0.000 2.548 3 S HA 0.823 5.287 4.470 -0.010 0.000 0.286 3 S C -1.134 173.532 174.600 0.109 0.000 1.098 3 S CA -0.779 57.465 58.200 0.072 0.000 0.930 3 S CB 2.934 66.159 63.200 0.042 0.000 1.070 3 S HN 0.144 nan 8.310 nan 0.000 0.480 4 L N 1.360 122.655 121.223 0.121 0.000 2.505 4 L HA 0.853 5.187 4.340 -0.010 0.000 0.259 4 L C -1.195 175.743 176.870 0.113 0.000 0.952 4 L CA 0.245 55.187 54.840 0.168 0.000 0.840 4 L CB 2.019 44.243 42.059 0.275 0.000 1.358 4 L HN 1.240 nan 8.230 nan 0.000 0.409 5 S N 2.651 118.393 115.700 0.070 0.000 2.547 5 S HA 0.923 5.387 4.470 -0.010 0.000 0.270 5 S C -1.145 173.403 174.600 -0.087 0.000 1.150 5 S CA -0.599 57.532 58.200 -0.114 0.000 0.850 5 S CB 1.533 64.647 63.200 -0.143 0.000 1.118 5 S HN 1.177 nan 8.310 nan 0.000 0.461 6 F N -1.422 118.394 119.950 -0.225 0.000 2.654 6 F HA 0.953 5.473 4.527 -0.011 0.000 0.308 6 F C -0.374 175.193 175.800 -0.389 0.000 1.108 6 F CA -0.682 57.090 58.000 -0.381 0.000 0.957 6 F CB 1.184 39.776 39.000 -0.680 0.000 1.309 6 F HN 0.964 nan 8.300 nan 0.000 0.446 7 G N 1.110 109.805 108.800 -0.176 0.000 2.687 7 G HA2 0.617 4.571 3.960 -0.010 0.000 0.301 7 G HA3 0.617 4.571 3.960 -0.010 0.000 0.301 7 G C -2.353 172.404 174.900 -0.237 0.000 1.416 7 G CA -0.693 44.319 45.100 -0.147 0.000 1.005 7 G HN 0.514 nan 8.290 nan 0.000 0.509 8 F N 2.915 122.817 119.950 -0.079 0.000 2.359 8 F HA 0.354 4.875 4.527 -0.010 0.000 0.370 8 F C -1.649 174.002 175.800 -0.248 0.000 1.077 8 F CA -2.136 55.702 58.000 -0.270 0.000 1.136 8 F CB 2.700 41.297 39.000 -0.672 0.000 1.387 8 F HN 0.302 nan 8.300 nan 0.000 0.468 9 P HA -0.061 nan 4.420 nan 0.000 0.218 9 P C 0.290 177.593 177.300 0.004 0.000 1.149 9 P CA 1.301 64.410 63.100 0.015 0.000 0.817 9 P CB 0.259 31.964 31.700 0.008 0.000 0.785 10 T N -5.313 109.202 114.554 -0.064 0.000 2.754 10 T HA 0.536 4.880 4.350 -0.010 0.000 0.296 10 T C -1.300 173.303 174.700 -0.163 0.000 1.205 10 T CA -0.710 61.379 62.100 -0.019 0.000 1.009 10 T CB 0.837 69.751 68.868 0.077 0.000 1.368 10 T HN -0.307 nan 8.240 nan 0.000 0.509 11 F N 1.428 121.495 119.950 0.195 0.000 2.564 11 F HA 0.484 5.005 4.527 -0.011 0.000 0.361 11 F C -2.589 173.312 175.800 0.168 0.000 1.161 11 F CA -2.078 56.046 58.000 0.207 0.000 1.198 11 F CB 1.287 40.367 39.000 0.133 0.000 1.424 11 F HN 0.294 nan 8.300 nan 0.000 0.517 12 P HA 0.029 nan 4.420 nan 0.000 0.270 12 P C 0.846 178.275 177.300 0.216 0.000 1.223 12 P CA 0.176 63.399 63.100 0.204 0.000 0.785 12 P CB 0.851 32.645 31.700 0.157 0.000 0.923 13 S N -0.055 115.732 115.700 0.146 0.000 2.442 13 S HA -0.143 4.321 4.470 -0.010 0.000 0.236 13 S C 0.740 175.411 174.600 0.119 0.000 1.007 13 S CA 0.926 59.193 58.200 0.113 0.000 0.965 13 S CB -0.937 62.298 63.200 0.060 0.000 0.773 13 S HN 0.580 nan 8.310 nan 0.000 0.504 14 D N 2.013 122.489 120.400 0.126 0.000 2.619 14 D HA 0.183 4.817 4.640 -0.010 0.000 0.224 14 D C -0.262 176.138 176.300 0.168 0.000 1.133 14 D CA -0.323 53.749 54.000 0.120 0.000 1.017 14 D CB -0.099 40.753 40.800 0.088 0.000 1.077 14 D HN 0.159 nan 8.370 nan 0.000 0.503 15 Q N 1.123 121.059 119.800 0.227 0.000 2.259 15 Q HA 0.244 4.578 4.340 -0.010 0.000 0.246 15 Q C 0.725 176.851 176.000 0.210 0.000 0.920 15 Q CA -0.366 55.610 55.803 0.288 0.000 0.895 15 Q CB 2.231 31.227 28.738 0.431 0.000 1.220 15 Q HN 0.284 nan 8.270 nan 0.000 0.439 16 K N 0.803 121.300 120.400 0.162 0.000 2.474 16 K HA 0.179 4.493 4.320 -0.010 0.000 0.202 16 K C 0.277 176.879 176.600 0.003 0.000 1.248 16 K CA 0.195 56.528 56.287 0.077 0.000 0.946 16 K CB 0.732 33.259 32.500 0.045 0.000 1.102 16 K HN 0.398 nan 8.250 nan 0.000 0.541 17 N N 0.989 119.687 118.700 -0.003 0.000 2.273 17 N HA 0.173 4.907 4.740 -0.010 0.000 0.231 17 N C -0.297 175.056 175.510 -0.262 0.000 1.134 17 N CA 0.090 53.004 53.050 -0.226 0.000 0.856 17 N CB 1.040 39.294 38.487 -0.389 0.000 1.068 17 N HN 0.065 nan 8.380 nan 0.000 0.510 18 L N 1.082 122.225 121.223 -0.134 0.000 2.329 18 L HA 0.542 4.876 4.340 -0.010 0.000 0.279 18 L C -0.082 176.532 176.870 -0.427 0.000 1.014 18 L CA -0.651 54.002 54.840 -0.312 0.000 0.814 18 L CB 2.197 43.948 42.059 -0.514 0.000 1.257 18 L HN -0.173 nan 8.230 nan 0.000 0.424 19 I N 2.969 123.304 120.570 -0.393 0.000 2.312 19 I HA 0.256 4.420 4.170 -0.010 0.000 0.290 19 I C -0.726 175.193 176.117 -0.330 0.000 1.008 19 I CA -0.233 60.916 61.300 -0.252 0.000 1.226 19 I CB 0.741 38.653 38.000 -0.147 0.000 1.371 19 I HN 0.322 nan 8.210 nan 0.000 0.468 20 F N 5.113 125.049 119.950 -0.023 0.000 2.408 20 F HA 0.444 4.964 4.527 -0.010 0.000 0.344 20 F C 0.436 176.218 175.800 -0.029 0.000 1.112 20 F CA -0.312 57.670 58.000 -0.030 0.000 1.096 20 F CB 1.061 40.041 39.000 -0.034 0.000 1.129 20 F HN 0.383 nan 8.300 nan 0.000 0.486 21 Q N 1.425 121.306 119.800 0.135 0.000 2.397 21 Q HA 0.618 4.952 4.340 -0.010 0.000 0.275 21 Q C 0.400 176.426 176.000 0.043 0.000 1.090 21 Q CA -0.609 55.232 55.803 0.063 0.000 0.809 21 Q CB 2.583 31.334 28.738 0.021 0.000 1.362 21 Q HN 0.891 nan 8.270 nan 0.000 0.431 22 G N 2.048 110.857 108.800 0.014 0.000 2.550 22 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.277 22 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.277 22 G C -0.133 174.766 174.900 -0.001 0.000 1.190 22 G CA 0.311 45.408 45.100 -0.005 0.000 0.971 22 G HN 0.751 nan 8.290 nan 0.000 0.559 23 D N 1.955 122.349 120.400 -0.011 0.000 2.328 23 D HA 0.420 5.054 4.640 -0.010 0.000 0.221 23 D C 1.390 177.682 176.300 -0.014 0.000 1.072 23 D CA 0.816 54.804 54.000 -0.018 0.000 0.850 23 D CB -0.044 40.742 40.800 -0.023 0.000 0.922 23 D HN 0.852 nan 8.370 nan 0.000 0.516 24 A N 1.568 124.403 122.820 0.024 0.000 2.520 24 A HA 0.287 4.601 4.320 -0.010 0.000 0.245 24 A C 0.473 178.049 177.584 -0.015 0.000 1.072 24 A CA 0.238 52.313 52.037 0.062 0.000 0.761 24 A CB 0.122 19.224 19.000 0.170 0.000 1.004 24 A HN 0.239 nan 8.150 nan 0.000 0.499 25 Q N 1.518 121.264 119.800 -0.089 0.000 2.578 25 Q HA 0.582 4.916 4.340 -0.010 0.000 0.284 25 Q C -1.442 174.455 176.000 -0.171 0.000 0.960 25 Q CA -1.074 54.549 55.803 -0.300 0.000 0.809 25 Q CB 0.829 29.411 28.738 -0.260 0.000 1.462 25 Q HN 0.418 nan 8.270 nan 0.000 0.392 26 I N 1.513 121.957 120.570 -0.210 0.000 2.395 26 I HA 0.396 4.560 4.170 -0.010 0.000 0.289 26 I C -0.368 175.728 176.117 -0.035 0.000 1.023 26 I CA -0.031 61.236 61.300 -0.055 0.000 1.350 26 I CB 0.520 38.532 38.000 0.020 0.000 1.409 26 I HN 0.640 nan 8.210 nan 0.000 0.507 27 K N 5.089 125.493 120.400 0.008 0.000 2.588 27 K HA 0.270 4.584 4.320 -0.010 0.000 0.250 27 K C -0.594 176.034 176.600 0.046 0.000 0.972 27 K CA -0.679 55.617 56.287 0.016 0.000 0.821 27 K CB 1.516 34.016 32.500 0.000 0.000 1.249 27 K HN 0.578 nan 8.250 nan 0.000 0.442 28 N N 2.548 121.279 118.700 0.052 0.000 2.738 28 N HA -0.224 4.510 4.740 -0.010 0.000 0.249 28 N C -0.892 174.675 175.510 0.096 0.000 1.047 28 N CA 0.292 53.381 53.050 0.065 0.000 0.707 28 N CB -0.817 37.702 38.487 0.054 0.000 0.937 28 N HN 0.834 nan 8.380 nan 0.000 0.545 29 N N -2.482 116.291 118.700 0.122 0.000 2.741 29 N HA -0.224 4.510 4.740 -0.010 0.000 0.251 29 N C -0.585 175.076 175.510 0.252 0.000 1.112 29 N CA 1.531 54.688 53.050 0.178 0.000 0.750 29 N CB -0.749 37.822 38.487 0.142 0.000 1.119 29 N HN 0.764 nan 8.380 nan 0.000 0.561 30 A N -1.477 121.467 122.820 0.207 0.000 2.566 30 A HA 0.777 5.091 4.320 -0.010 0.000 0.292 30 A C -0.630 176.968 177.584 0.024 0.000 1.112 30 A CA -0.541 51.615 52.037 0.197 0.000 0.707 30 A CB 1.576 20.661 19.000 0.140 0.000 1.302 30 A HN 0.047 nan 8.150 nan 0.000 0.409 31 V N 2.325 122.127 119.914 -0.187 0.000 2.364 31 V HA 0.298 4.412 4.120 -0.010 0.000 0.272 31 V C -0.521 175.496 176.094 -0.127 0.000 1.036 31 V CA -0.446 61.697 62.300 -0.261 0.000 0.880 31 V CB 1.183 32.652 31.823 -0.590 0.000 0.991 31 V HN 0.761 nan 8.190 nan 0.000 0.460 32 Q N 4.888 124.653 119.800 -0.057 0.000 2.421 32 Q HA 0.379 4.713 4.340 -0.010 0.000 0.242 32 Q C 0.838 176.832 176.000 -0.010 0.000 1.024 32 Q CA -0.138 55.658 55.803 -0.012 0.000 0.891 32 Q CB 1.535 30.273 28.738 -0.001 0.000 1.222 32 Q HN 0.697 nan 8.270 nan 0.000 0.483 33 L N 0.832 122.052 121.223 -0.004 0.000 2.093 33 L HA -0.104 4.230 4.340 -0.010 0.000 0.208 33 L C 1.194 178.065 176.870 0.000 0.000 1.085 33 L CA 1.176 56.007 54.840 -0.015 0.000 0.755 33 L CB -0.227 41.802 42.059 -0.049 0.000 0.904 33 L HN 0.475 nan 8.230 nan 0.000 0.435 34 T N -2.595 111.992 114.554 0.055 0.000 2.925 34 T HA 0.284 4.628 4.350 -0.010 0.000 0.285 34 T C -0.240 174.489 174.700 0.048 0.000 1.021 34 T CA -0.917 61.219 62.100 0.060 0.000 1.042 34 T CB 2.299 71.265 68.868 0.162 0.000 1.037 34 T HN -0.038 nan 8.240 nan 0.000 0.481 35 K N 1.100 121.511 120.400 0.019 0.000 2.414 35 K HA 0.327 4.641 4.320 -0.010 0.000 0.272 35 K C -0.099 176.500 176.600 -0.002 0.000 0.993 35 K CA -0.149 56.136 56.287 -0.004 0.000 0.964 35 K CB 0.131 32.617 32.500 -0.024 0.000 0.925 35 K HN 0.948 nan 8.250 nan 0.000 0.487 36 T N 0.214 114.759 114.554 -0.014 0.000 2.903 36 T HA 0.277 4.621 4.350 -0.010 0.000 0.299 36 T C -0.528 174.154 174.700 -0.030 0.000 1.093 36 T CA -1.074 61.016 62.100 -0.016 0.000 1.002 36 T CB 1.400 70.269 68.868 0.002 0.000 1.127 36 T HN 0.675 nan 8.240 nan 0.000 0.488 37 D N 1.122 121.499 120.400 -0.037 0.000 2.348 37 D HA 0.290 4.924 4.640 -0.010 0.000 0.272 37 D C 1.441 177.726 176.300 -0.024 0.000 1.237 37 D CA -0.432 53.546 54.000 -0.038 0.000 1.042 37 D CB -0.313 40.460 40.800 -0.045 0.000 1.117 37 D HN 0.357 nan 8.370 nan 0.000 0.548 38 S N -0.729 114.958 115.700 -0.022 0.000 2.368 38 S HA -0.148 4.316 4.470 -0.010 0.000 0.225 38 S C 1.287 175.881 174.600 -0.009 0.000 1.030 38 S CA 1.103 59.294 58.200 -0.016 0.000 0.999 38 S CB -0.721 62.470 63.200 -0.015 0.000 0.844 38 S HN 0.662 nan 8.310 nan 0.000 0.459 39 N N 0.859 119.555 118.700 -0.007 0.000 2.362 39 N HA 0.154 4.888 4.740 -0.010 0.000 0.211 39 N C 0.881 176.394 175.510 0.005 0.000 1.170 39 N CA 0.722 53.772 53.050 -0.000 0.000 0.828 39 N CB -0.000 38.488 38.487 0.001 0.000 1.034 39 N HN 0.429 nan 8.380 nan 0.000 0.475 40 G N 0.400 109.201 108.800 0.002 0.000 2.153 40 G HA2 -0.298 3.656 3.960 -0.010 0.000 0.252 40 G HA3 -0.298 3.656 3.960 -0.010 0.000 0.252 40 G C -0.473 174.437 174.900 0.016 0.000 0.994 40 G CA -0.054 45.052 45.100 0.009 0.000 0.698 40 G HN 0.504 nan 8.290 nan 0.000 0.521 41 N N 1.578 120.284 118.700 0.009 0.000 2.498 41 N HA 0.542 5.276 4.740 -0.010 0.000 0.287 41 N C -1.993 173.521 175.510 0.006 0.000 1.097 41 N CA -1.406 51.657 53.050 0.021 0.000 0.973 41 N CB 1.599 40.097 38.487 0.019 0.000 1.153 41 N HN 0.133 nan 8.380 nan 0.000 0.472 42 P HA 0.013 nan 4.420 nan 0.000 0.268 42 P C -0.687 176.521 177.300 -0.153 0.000 1.205 42 P CA -0.208 62.926 63.100 0.057 0.000 0.771 42 P CB 0.770 32.599 31.700 0.215 0.000 0.858 43 V N -0.498 119.300 119.914 -0.194 0.000 3.046 43 V HA 0.880 4.994 4.120 -0.010 0.000 0.316 43 V C -0.086 175.832 176.094 -0.294 0.000 1.104 43 V CA -1.332 60.730 62.300 -0.397 0.000 1.006 43 V CB 1.312 33.005 31.823 -0.215 0.000 1.058 43 V HN 0.704 nan 8.190 nan 0.000 0.440 44 A N 1.157 123.776 122.820 -0.336 0.000 2.272 44 A HA 0.670 4.984 4.320 -0.010 0.000 0.275 44 A C 0.796 178.357 177.584 -0.038 0.000 1.096 44 A CA 0.249 52.245 52.037 -0.068 0.000 0.822 44 A CB -0.016 18.974 19.000 -0.016 0.000 1.088 44 A HN 2.195 nan 8.150 nan 0.000 0.495 45 S N -0.782 114.918 115.700 -0.000 0.000 3.527 45 S HA -0.104 4.360 4.470 -0.010 0.000 0.409 45 S C -0.071 174.519 174.600 -0.017 0.000 0.900 45 S CA 1.124 59.318 58.200 -0.011 0.000 1.320 45 S CB -1.611 61.577 63.200 -0.019 0.000 0.915 45 S HN 1.665 nan 8.310 nan 0.000 0.575 46 T N 0.818 115.367 114.554 -0.008 0.000 3.032 46 T HA 0.616 4.960 4.350 -0.010 0.000 0.312 46 T C -0.741 173.942 174.700 -0.029 0.000 1.078 46 T CA -0.429 61.661 62.100 -0.016 0.000 1.028 46 T CB 1.405 70.270 68.868 -0.006 0.000 1.091 46 T HN 0.283 nan 8.240 nan 0.000 0.457 47 V N 2.973 122.862 119.914 -0.042 0.000 2.876 47 V HA 0.996 5.110 4.120 -0.010 0.000 0.312 47 V C 0.493 176.550 176.094 -0.061 0.000 1.085 47 V CA -0.468 61.791 62.300 -0.069 0.000 0.945 47 V CB 2.064 33.843 31.823 -0.073 0.000 1.017 47 V HN 1.220 nan 8.190 nan 0.000 0.428 48 G N 2.967 111.721 108.800 -0.078 0.000 2.732 48 G HA2 0.772 4.726 3.960 -0.010 0.000 0.296 48 G HA3 0.772 4.726 3.960 -0.010 0.000 0.296 48 G C -1.612 173.258 174.900 -0.051 0.000 1.448 48 G CA -0.811 44.263 45.100 -0.044 0.000 0.911 48 G HN 0.614 nan 8.290 nan 0.000 0.528 49 R N -0.062 120.433 120.500 -0.008 0.000 2.739 49 R HA 0.701 5.035 4.340 -0.010 0.000 0.271 49 R C -0.892 175.424 176.300 0.027 0.000 1.010 49 R CA -0.973 55.138 56.100 0.018 0.000 0.897 49 R CB 2.467 32.779 30.300 0.020 0.000 1.236 49 R HN 0.742 nan 8.270 nan 0.000 0.466 50 I N -1.184 119.391 120.570 0.008 0.000 2.769 50 I HA 0.659 4.823 4.170 -0.010 0.000 0.298 50 I C -1.265 174.803 176.117 -0.082 0.000 1.128 50 I CA -1.204 60.017 61.300 -0.131 0.000 1.031 50 I CB 2.177 40.016 38.000 -0.268 0.000 1.235 50 I HN 0.370 nan 8.210 nan 0.000 0.423 51 L N 3.891 125.046 121.223 -0.114 0.000 2.409 51 L HA 0.518 4.852 4.340 -0.010 0.000 0.262 51 L C -1.033 175.860 176.870 0.038 0.000 0.992 51 L CA -0.637 54.167 54.840 -0.059 0.000 0.817 51 L CB 2.601 44.597 42.059 -0.105 0.000 1.350 51 L HN 0.538 nan 8.230 nan 0.000 0.411 52 F N 0.722 120.666 119.950 -0.008 0.000 2.412 52 F HA 0.162 4.683 4.527 -0.009 0.000 0.348 52 F C 1.513 177.232 175.800 -0.136 0.000 1.102 52 F CA 0.152 58.083 58.000 -0.115 0.000 1.196 52 F CB 1.630 40.437 39.000 -0.322 0.000 1.144 52 F HN 0.650 nan 8.300 nan 0.000 0.541 53 S N 4.197 119.459 115.700 -0.730 0.000 2.368 53 S HA -0.024 4.440 4.470 -0.010 0.000 0.225 53 S C 1.059 175.441 174.600 -0.364 0.000 1.030 53 S CA 0.461 58.367 58.200 -0.490 0.000 0.999 53 S CB -0.850 62.060 63.200 -0.483 0.000 0.844 53 S HN 0.826 nan 8.310 nan 0.000 0.459 54 A N 2.251 124.790 122.820 -0.469 0.000 2.488 54 A HA 0.345 4.659 4.320 -0.010 0.000 0.249 54 A C 0.276 177.925 177.584 0.108 0.000 1.083 54 A CA -0.433 51.557 52.037 -0.079 0.000 0.768 54 A CB -0.026 19.038 19.000 0.107 0.000 1.017 54 A HN 0.621 nan 8.150 nan 0.000 0.496 55 Q N 0.921 120.787 119.800 0.110 0.000 2.340 55 Q HA 0.389 4.723 4.340 -0.010 0.000 0.249 55 Q C -0.608 175.623 176.000 0.385 0.000 0.957 55 Q CA -0.275 55.655 55.803 0.211 0.000 0.882 55 Q CB 1.301 30.147 28.738 0.180 0.000 1.235 55 Q HN 0.533 nan 8.270 nan 0.000 0.439 56 V N 1.858 121.960 119.914 0.315 0.000 2.427 56 V HA 0.087 4.201 4.120 -0.010 0.000 0.286 56 V C -0.237 175.931 176.094 0.122 0.000 1.034 56 V CA -0.487 61.967 62.300 0.256 0.000 0.893 56 V CB 1.167 33.091 31.823 0.169 0.000 0.982 56 V HN 0.740 nan 8.190 nan 0.000 0.452 57 H N 4.127 123.019 119.070 -0.296 0.000 2.908 57 H HA 0.176 4.727 4.556 -0.008 0.000 0.269 57 H C 0.809 175.915 175.328 -0.370 0.000 1.303 57 H CA -0.701 54.812 56.048 -0.891 0.000 1.341 57 H CB 0.958 29.984 29.762 -1.227 0.000 1.519 57 H HN 0.632 nan 8.280 nan 0.000 0.505 58 L N 6.767 127.929 121.223 -0.103 0.000 2.093 58 L HA -0.010 4.324 4.340 -0.010 0.000 0.208 58 L C 0.037 176.992 176.870 0.142 0.000 1.085 58 L CA 1.035 55.932 54.840 0.095 0.000 0.755 58 L CB 0.007 42.195 42.059 0.216 0.000 0.904 58 L HN 0.612 nan 8.230 nan 0.000 0.435 59 W N -1.386 119.764 121.300 -0.251 0.000 3.066 59 W HA 0.514 5.170 4.660 -0.006 0.000 0.330 59 W C -1.207 175.084 176.519 -0.379 0.000 1.253 59 W CA -0.970 56.213 57.345 -0.270 0.000 1.187 59 W CB 0.654 30.053 29.460 -0.102 0.000 1.434 59 W HN -0.068 nan 8.180 nan 0.000 0.572 60 E N 1.972 122.088 120.200 -0.139 0.000 2.283 60 E HA 0.172 4.516 4.350 -0.010 0.000 0.258 60 E C 0.446 177.095 176.600 0.081 0.000 0.893 60 E CA -0.334 55.945 56.400 -0.201 0.000 0.798 60 E CB 2.450 31.971 29.700 -0.299 0.000 1.242 60 E HN 0.547 nan 8.360 nan 0.000 0.414 61 K N 2.405 122.855 120.400 0.083 0.000 2.211 61 K HA -0.106 4.208 4.320 -0.010 0.000 0.203 61 K C 1.724 178.410 176.600 0.144 0.000 1.050 61 K CA 1.434 57.866 56.287 0.242 0.000 0.945 61 K CB 0.125 32.771 32.500 0.242 0.000 0.732 61 K HN 0.388 nan 8.250 nan 0.000 0.451 62 S N 0.222 115.977 115.700 0.091 0.000 2.348 62 S HA -0.133 4.331 4.470 -0.010 0.000 0.221 62 S C 1.765 176.424 174.600 0.098 0.000 1.033 62 S CA 2.034 60.286 58.200 0.088 0.000 1.010 62 S CB -0.255 62.993 63.200 0.080 0.000 0.891 62 S HN 0.548 nan 8.310 nan 0.000 0.442 63 S N -0.470 115.282 115.700 0.088 0.000 2.556 63 S HA 0.290 4.754 4.470 -0.010 0.000 0.216 63 S C 0.749 175.431 174.600 0.136 0.000 0.970 63 S CA 0.891 59.166 58.200 0.125 0.000 0.912 63 S CB 0.050 63.297 63.200 0.079 0.000 0.790 63 S HN 0.804 nan 8.310 nan 0.000 0.504 64 S N 0.805 116.571 115.700 0.110 0.000 3.698 64 S HA -0.170 4.294 4.470 -0.010 0.000 0.338 64 S C -0.030 174.605 174.600 0.058 0.000 1.089 64 S CA 0.240 58.511 58.200 0.118 0.000 0.991 64 S CB -1.503 61.776 63.200 0.130 0.000 0.909 64 S HN 0.790 nan 8.310 nan 0.000 0.485 65 R N 0.049 120.529 120.500 -0.033 0.000 2.668 65 R HA 0.755 5.089 4.340 -0.010 0.000 0.279 65 R C -0.561 175.720 176.300 -0.032 0.000 0.976 65 R CA -0.751 55.256 56.100 -0.155 0.000 0.978 65 R CB 1.828 31.876 30.300 -0.421 0.000 1.133 65 R HN 0.162 nan 8.270 nan 0.000 0.484 66 V N 1.366 121.270 119.914 -0.016 0.000 2.709 66 V HA 0.486 4.600 4.120 -0.010 0.000 0.308 66 V C -0.219 175.922 176.094 0.077 0.000 1.062 66 V CA -1.050 61.306 62.300 0.093 0.000 0.901 66 V CB 1.865 33.767 31.823 0.130 0.000 1.003 66 V HN 0.949 nan 8.190 nan 0.000 0.425 67 A N 3.888 126.794 122.820 0.144 0.000 2.388 67 A HA 0.576 4.890 4.320 -0.010 0.000 0.257 67 A C 0.242 177.983 177.584 0.260 0.000 1.095 67 A CA -0.375 51.755 52.037 0.156 0.000 0.791 67 A CB 0.162 19.269 19.000 0.177 0.000 1.029 67 A HN 0.956 nan 8.150 nan 0.000 0.489 68 N N 0.602 119.378 118.700 0.127 0.000 2.487 68 N HA 0.670 5.404 4.740 -0.010 0.000 0.292 68 N C -0.986 174.592 175.510 0.114 0.000 1.108 68 N CA -0.234 52.835 53.050 0.031 0.000 0.956 68 N CB 1.341 39.780 38.487 -0.081 0.000 1.176 68 N HN 0.594 nan 8.380 nan 0.000 0.484 69 F N -1.597 118.394 119.950 0.069 0.000 2.662 69 F HA 0.541 5.062 4.527 -0.009 0.000 0.312 69 F C -1.150 174.568 175.800 -0.137 0.000 1.113 69 F CA -1.037 56.890 58.000 -0.122 0.000 0.951 69 F CB 1.514 40.460 39.000 -0.091 0.000 1.344 69 F HN 0.574 nan 8.300 nan 0.000 0.462 70 Q N 1.768 121.561 119.800 -0.012 0.000 2.271 70 Q HA 0.551 4.885 4.340 -0.010 0.000 0.268 70 Q C -2.009 173.944 176.000 -0.078 0.000 1.021 70 Q CA -0.531 55.267 55.803 -0.009 0.000 0.802 70 Q CB 2.219 30.903 28.738 -0.090 0.000 1.282 70 Q HN 0.971 nan 8.270 nan 0.000 0.431 71 S N 3.379 119.152 115.700 0.122 0.000 2.552 71 S HA 0.379 4.843 4.470 -0.010 0.000 0.314 71 S C -1.388 173.353 174.600 0.234 0.000 1.099 71 S CA -0.421 57.919 58.200 0.233 0.000 1.070 71 S CB 1.462 64.713 63.200 0.086 0.000 0.998 71 S HN 0.682 nan 8.310 nan 0.000 0.474 72 Q N 4.198 124.189 119.800 0.319 0.000 2.333 72 Q HA 0.726 5.060 4.340 -0.010 0.000 0.267 72 Q C -1.361 174.924 176.000 0.475 0.000 1.012 72 Q CA -0.772 55.147 55.803 0.194 0.000 0.824 72 Q CB 0.966 29.761 28.738 0.095 0.000 1.290 72 Q HN 0.709 nan 8.270 nan 0.000 0.449 73 F N -0.191 119.922 119.950 0.272 0.000 2.773 73 F HA 0.749 5.269 4.527 -0.010 0.000 0.314 73 F C -1.519 174.391 175.800 0.183 0.000 1.160 73 F CA -0.933 57.245 58.000 0.297 0.000 0.920 73 F CB 1.095 40.313 39.000 0.362 0.000 1.323 73 F HN 0.405 nan 8.300 nan 0.000 0.457 74 S N 1.103 117.046 115.700 0.406 0.000 2.540 74 S HA 0.904 5.368 4.470 -0.010 0.000 0.275 74 S C -1.362 173.422 174.600 0.306 0.000 1.123 74 S CA -0.622 57.704 58.200 0.211 0.000 0.907 74 S CB 2.014 65.265 63.200 0.085 0.000 1.081 74 S HN 1.490 nan 8.310 nan 0.000 0.476 75 F N -0.641 119.362 119.950 0.087 0.000 2.664 75 F HA 0.929 5.450 4.527 -0.010 0.000 0.317 75 F C -0.774 175.076 175.800 0.083 0.000 1.108 75 F CA -0.765 57.270 58.000 0.059 0.000 0.957 75 F CB 1.294 40.304 39.000 0.017 0.000 1.365 75 F HN 0.839 nan 8.300 nan 0.000 0.475 76 S N 1.241 117.062 115.700 0.203 0.000 2.549 76 S HA 0.855 5.319 4.470 -0.010 0.000 0.280 76 S C -1.620 173.120 174.600 0.234 0.000 1.109 76 S CA -0.869 57.405 58.200 0.124 0.000 0.905 76 S CB 1.796 65.045 63.200 0.081 0.000 1.081 76 S HN 0.867 nan 8.310 nan 0.000 0.477 77 L N 1.207 122.545 121.223 0.192 0.000 2.362 77 L HA 0.887 5.221 4.340 -0.010 0.000 0.275 77 L C -0.014 176.890 176.870 0.056 0.000 0.998 77 L CA -0.767 54.145 54.840 0.120 0.000 0.820 77 L CB 1.804 43.968 42.059 0.176 0.000 1.270 77 L HN 0.980 nan 8.230 nan 0.000 0.415 78 K N 1.121 121.532 120.400 0.018 0.000 2.427 78 K HA 0.812 5.126 4.320 -0.010 0.000 0.252 78 K C -0.999 175.611 176.600 0.017 0.000 0.931 78 K CA -0.635 55.665 56.287 0.021 0.000 0.793 78 K CB 2.215 34.734 32.500 0.032 0.000 1.211 78 K HN 0.538 nan 8.250 nan 0.000 0.426 79 S N 2.340 118.049 115.700 0.015 0.000 2.543 79 S HA 0.611 5.075 4.470 -0.010 0.000 0.271 79 S C -2.234 172.372 174.600 0.011 0.000 1.148 79 S CA -0.812 57.398 58.200 0.017 0.000 0.914 79 S CB 1.908 65.087 63.200 -0.035 0.000 1.096 79 S HN 0.425 nan 8.310 nan 0.000 0.471 80 P HA 0.060 nan 4.420 nan 0.000 0.216 80 P C 1.093 178.389 177.300 -0.007 0.000 1.153 80 P CA 1.365 64.486 63.100 0.035 0.000 0.848 80 P CB -0.144 31.608 31.700 0.088 0.000 0.787 81 L N -0.837 120.349 121.223 -0.061 0.000 2.416 81 L HA 0.388 4.722 4.340 -0.010 0.000 0.212 81 L C 1.776 178.606 176.870 -0.066 0.000 1.200 81 L CA 0.970 55.753 54.840 -0.095 0.000 0.841 81 L CB -1.366 40.561 42.059 -0.220 0.000 1.299 81 L HN 0.005 nan 8.230 nan 0.000 0.538 82 S N -2.131 113.536 115.700 -0.056 0.000 2.666 82 S HA 0.185 4.649 4.470 -0.010 0.000 0.239 82 S C 0.730 175.322 174.600 -0.013 0.000 1.031 82 S CA 0.398 58.581 58.200 -0.029 0.000 1.015 82 S CB -0.406 62.784 63.200 -0.018 0.000 0.981 82 S HN 0.827 nan 8.310 nan 0.000 0.547 83 N N 1.749 120.435 118.700 -0.025 0.000 2.699 83 N HA 0.287 5.021 4.740 -0.010 0.000 0.317 83 N C 0.138 175.664 175.510 0.027 0.000 1.661 83 N CA -0.469 52.603 53.050 0.036 0.000 0.979 83 N CB 1.049 39.575 38.487 0.066 0.000 1.329 83 N HN 0.300 nan 8.380 nan 0.000 0.497 84 G N 0.558 109.359 108.800 0.002 0.000 2.414 84 G HA2 0.440 4.394 3.960 -0.010 0.000 0.236 84 G HA3 0.440 4.394 3.960 -0.010 0.000 0.236 84 G C -0.274 174.675 174.900 0.081 0.000 1.293 84 G CA -0.086 45.003 45.100 -0.019 0.000 0.869 84 G HN 0.334 nan 8.290 nan 0.000 0.556 85 A N 1.436 124.277 122.820 0.034 0.000 2.594 85 A HA 0.702 5.016 4.320 -0.010 0.000 0.291 85 A C 0.241 177.952 177.584 0.212 0.000 1.105 85 A CA -0.572 51.522 52.037 0.096 0.000 0.694 85 A CB 1.448 20.299 19.000 -0.250 0.000 1.291 85 A HN 0.521 nan 8.150 nan 0.000 0.410 86 D N -0.395 120.173 120.400 0.279 0.000 2.423 86 D HA 0.393 5.027 4.640 -0.010 0.000 0.212 86 D C 0.705 177.205 176.300 0.333 0.000 1.060 86 D CA 1.536 55.682 54.000 0.244 0.000 0.872 86 D CB 1.220 42.108 40.800 0.146 0.000 1.012 86 D HN 1.193 nan 8.370 nan 0.000 0.503 87 G N 1.013 110.078 108.800 0.442 0.000 2.339 87 G HA2 0.111 4.065 3.960 -0.010 0.000 0.381 87 G HA3 0.111 4.065 3.960 -0.010 0.000 0.381 87 G C -1.826 173.166 174.900 0.153 0.000 1.400 87 G CA -0.786 44.544 45.100 0.384 0.000 1.002 87 G HN 0.092 nan 8.290 nan 0.000 0.633 88 I N 0.105 120.769 120.570 0.157 0.000 2.740 88 I HA 0.865 5.029 4.170 -0.010 0.000 0.303 88 I C -0.059 176.087 176.117 0.049 0.000 1.044 88 I CA -0.961 60.321 61.300 -0.030 0.000 1.064 88 I CB 1.925 39.787 38.000 -0.230 0.000 1.249 88 I HN 1.530 nan 8.210 nan 0.000 0.433 89 A N 5.670 128.509 122.820 0.032 0.000 2.486 89 A HA 0.588 4.902 4.320 -0.010 0.000 0.300 89 A C -1.650 175.965 177.584 0.052 0.000 1.048 89 A CA -0.425 51.669 52.037 0.095 0.000 0.696 89 A CB 1.194 20.192 19.000 -0.003 0.000 1.278 89 A HN 0.627 nan 8.150 nan 0.000 0.405 90 F N 3.559 123.431 119.950 -0.131 0.000 2.404 90 F HA 0.750 5.270 4.527 -0.011 0.000 0.345 90 F C -0.846 174.852 175.800 -0.170 0.000 1.110 90 F CA -1.448 56.203 58.000 -0.581 0.000 1.130 90 F CB 0.618 39.289 39.000 -0.548 0.000 1.129 90 F HN 0.570 nan 8.300 nan 0.000 0.500 91 F N 5.360 124.547 119.950 -1.272 0.000 2.613 91 F HA 0.819 5.341 4.527 -0.009 0.000 0.314 91 F C -1.942 173.301 175.800 -0.929 0.000 1.075 91 F CA -2.167 55.286 58.000 -0.911 0.000 0.945 91 F CB 1.013 39.701 39.000 -0.520 0.000 1.310 91 F HN 0.279 nan 8.300 nan 0.000 0.467 92 I N 2.169 122.381 120.570 -0.596 0.000 2.498 92 I HA 0.834 4.998 4.170 -0.010 0.000 0.290 92 I C -0.450 175.533 176.117 -0.223 0.000 1.032 92 I CA -0.879 60.119 61.300 -0.503 0.000 1.073 92 I CB 1.588 39.373 38.000 -0.357 0.000 1.251 92 I HN 1.064 nan 8.210 nan 0.000 0.426 93 A N 6.578 129.279 122.820 -0.199 0.000 2.581 93 A HA 0.855 5.169 4.320 -0.010 0.000 0.290 93 A C -2.997 174.561 177.584 -0.043 0.000 1.119 93 A CA -1.563 50.441 52.037 -0.055 0.000 0.670 93 A CB 1.385 20.422 19.000 0.062 0.000 1.280 93 A HN 0.382 nan 8.150 nan 0.000 0.425 94 P HA 0.168 nan 4.420 nan 0.000 0.268 94 P C -1.988 175.306 177.300 -0.010 0.000 1.208 94 P CA -0.537 62.568 63.100 0.008 0.000 0.777 94 P CB 0.236 31.942 31.700 0.010 0.000 0.875 95 P HA -0.192 nan 4.420 nan 0.000 0.217 95 P C 0.570 177.848 177.300 -0.036 0.000 1.148 95 P CA 1.568 64.654 63.100 -0.023 0.000 0.828 95 P CB -0.215 31.472 31.700 -0.022 0.000 0.783 96 D N -2.587 117.795 120.400 -0.030 0.000 2.325 96 D HA -0.008 4.626 4.640 -0.010 0.000 0.225 96 D C 0.329 176.614 176.300 -0.026 0.000 1.096 96 D CA 0.071 54.051 54.000 -0.033 0.000 0.844 96 D CB -1.348 39.432 40.800 -0.033 0.000 0.925 96 D HN -0.018 nan 8.370 nan 0.000 0.513 97 T N 0.587 115.131 114.554 -0.017 0.000 2.946 97 T HA 0.291 4.635 4.350 -0.010 0.000 0.311 97 T C 0.156 174.849 174.700 -0.012 0.000 1.063 97 T CA 0.435 62.529 62.100 -0.009 0.000 1.139 97 T CB 0.286 69.176 68.868 0.036 0.000 0.994 97 T HN 0.440 nan 8.240 nan 0.000 0.547 98 T N 2.215 116.747 114.554 -0.037 0.000 2.841 98 T HA 0.554 4.898 4.350 -0.010 0.000 0.296 98 T C -0.014 174.639 174.700 -0.079 0.000 1.166 98 T CA -1.024 61.050 62.100 -0.043 0.000 1.007 98 T CB 0.710 69.555 68.868 -0.038 0.000 1.253 98 T HN 0.566 nan 8.240 nan 0.000 0.511 99 I N 2.991 123.513 120.570 -0.080 0.000 2.671 99 I HA 0.183 4.347 4.170 -0.010 0.000 0.285 99 I C -1.864 174.198 176.117 -0.092 0.000 1.148 99 I CA -1.472 59.764 61.300 -0.108 0.000 1.386 99 I CB -0.052 37.896 38.000 -0.087 0.000 1.406 99 I HN 0.480 nan 8.210 nan 0.000 0.540 100 P HA -0.011 nan 4.420 nan 0.000 0.267 100 P C -0.176 177.091 177.300 -0.055 0.000 1.200 100 P CA -0.241 62.812 63.100 -0.078 0.000 0.772 100 P CB 0.578 32.223 31.700 -0.091 0.000 0.855 101 S N 1.539 117.216 115.700 -0.038 0.000 2.533 101 S HA 0.363 4.827 4.470 -0.010 0.000 0.282 101 S C 1.308 175.898 174.600 -0.018 0.000 1.304 101 S CA 0.710 58.894 58.200 -0.026 0.000 1.063 101 S CB -1.233 61.956 63.200 -0.019 0.000 0.881 101 S HN 0.923 nan 8.310 nan 0.000 0.493 102 G N 3.276 112.068 108.800 -0.014 0.000 2.176 102 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.252 102 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.252 102 G C 0.489 175.389 174.900 0.000 0.000 1.024 102 G CA 0.561 45.659 45.100 -0.003 0.000 0.755 102 G HN 1.568 nan 8.290 nan 0.000 0.507 103 S N -0.533 115.157 115.700 -0.018 0.000 2.743 103 S HA 0.542 5.006 4.470 -0.010 0.000 0.230 103 S C 1.422 176.012 174.600 -0.016 0.000 0.950 103 S CA 0.607 58.796 58.200 -0.019 0.000 0.976 103 S CB 0.547 63.710 63.200 -0.062 0.000 0.779 103 S HN 1.435 nan 8.310 nan 0.000 0.487 104 G N 0.661 109.458 108.800 -0.004 0.000 2.570 104 G HA2 0.496 4.450 3.960 -0.010 0.000 0.276 104 G HA3 0.496 4.450 3.960 -0.010 0.000 0.276 104 G C 0.921 175.838 174.900 0.030 0.000 1.346 104 G CA -0.177 44.922 45.100 -0.003 0.000 1.034 104 G HN 1.075 nan 8.290 nan 0.000 0.512 105 G N -0.456 108.358 108.800 0.022 0.000 2.652 105 G HA2 -0.049 3.905 3.960 -0.010 0.000 0.318 105 G HA3 -0.049 3.905 3.960 -0.010 0.000 0.318 105 G C 1.582 176.548 174.900 0.110 0.000 1.295 105 G CA 1.148 46.274 45.100 0.044 0.000 0.999 105 G HN 1.833 nan 8.290 nan 0.000 0.548 106 G N -0.320 108.606 108.800 0.210 0.000 2.586 106 G HA2 0.164 4.118 3.960 -0.010 0.000 0.215 106 G HA3 0.164 4.118 3.960 -0.010 0.000 0.215 106 G C 1.600 176.705 174.900 0.341 0.000 1.128 106 G CA 1.139 46.464 45.100 0.376 0.000 0.774 106 G HN 0.664 nan 8.290 nan 0.000 0.543 107 L N -0.231 121.101 121.223 0.181 0.000 2.591 107 L HA 0.295 4.629 4.340 -0.010 0.000 0.228 107 L C 1.182 178.090 176.870 0.063 0.000 1.133 107 L CA -0.145 54.732 54.840 0.062 0.000 0.880 107 L CB -0.122 41.959 42.059 0.036 0.000 1.033 107 L HN 0.142 nan 8.230 nan 0.000 0.450 108 L N 0.184 121.432 121.223 0.041 0.000 4.491 108 L HA -0.330 4.004 4.340 -0.010 0.000 0.433 108 L C 1.204 177.990 176.870 -0.141 0.000 1.135 108 L CA 0.462 55.279 54.840 -0.039 0.000 0.971 108 L CB -2.458 39.589 42.059 -0.019 0.000 1.949 108 L HN 0.568 nan 8.230 nan 0.000 0.953 109 G N -1.000 107.724 108.800 -0.127 0.000 2.148 109 G HA2 -0.319 3.635 3.960 -0.010 0.000 0.254 109 G HA3 -0.319 3.635 3.960 -0.010 0.000 0.254 109 G C 0.574 175.277 174.900 -0.327 0.000 0.981 109 G CA 0.474 45.456 45.100 -0.196 0.000 0.670 109 G HN 0.409 nan 8.290 nan 0.000 0.528 110 L N -2.114 118.902 121.223 -0.346 0.000 2.500 110 L HA 0.487 4.821 4.340 -0.010 0.000 0.219 110 L C 0.692 177.104 176.870 -0.764 0.000 1.057 110 L CA 0.230 54.674 54.840 -0.660 0.000 0.854 110 L CB 0.185 41.760 42.059 -0.806 0.000 1.078 110 L HN 0.146 nan 8.230 nan 0.000 0.480 111 F N -0.308 119.511 119.950 -0.218 0.000 2.593 111 F HA 0.668 5.190 4.527 -0.009 0.000 0.320 111 F C 0.380 176.091 175.800 -0.147 0.000 1.060 111 F CA -1.213 56.676 58.000 -0.186 0.000 0.940 111 F CB 1.114 39.979 39.000 -0.226 0.000 1.268 111 F HN -0.297 nan 8.300 nan 0.000 0.475 112 A N 2.132 125.000 122.820 0.080 0.000 2.327 112 A HA 0.541 4.855 4.320 -0.010 0.000 0.283 112 A C -1.993 175.603 177.584 0.021 0.000 1.127 112 A CA -1.411 50.640 52.037 0.024 0.000 0.810 112 A CB 0.420 19.425 19.000 0.007 0.000 1.066 112 A HN 0.600 nan 8.150 nan 0.000 0.492 113 P HA -0.171 nan 4.420 nan 0.000 0.215 113 P C 1.662 178.965 177.300 0.005 0.000 1.157 113 P CA 2.165 65.273 63.100 0.014 0.000 0.874 113 P CB 0.156 31.875 31.700 0.032 0.000 0.790 114 G N -1.507 107.298 108.800 0.008 0.000 2.470 114 G HA2 -0.175 3.779 3.960 -0.010 0.000 0.220 114 G HA3 -0.175 3.779 3.960 -0.010 0.000 0.220 114 G C 1.047 175.945 174.900 -0.003 0.000 1.121 114 G CA 1.591 46.695 45.100 0.006 0.000 0.766 114 G HN 0.429 nan 8.290 nan 0.000 0.553 115 T N -3.649 110.902 114.554 -0.005 0.000 3.231 115 T HA 0.601 4.945 4.350 -0.010 0.000 0.292 115 T C 1.986 176.666 174.700 -0.033 0.000 1.001 115 T CA 0.872 62.967 62.100 -0.008 0.000 0.920 115 T CB 0.752 69.629 68.868 0.015 0.000 1.140 115 T HN 0.212 nan 8.240 nan 0.000 0.525 116 A N 2.117 124.880 122.820 -0.096 0.000 1.986 116 A HA -0.130 4.184 4.320 -0.010 0.000 0.220 116 A C 2.067 179.373 177.584 -0.464 0.000 1.171 116 A CA 1.361 53.219 52.037 -0.299 0.000 0.640 116 A CB -0.483 18.260 19.000 -0.428 0.000 0.811 116 A HN 0.652 nan 8.150 nan 0.000 0.451 117 Q N -0.963 118.674 119.800 -0.272 0.000 2.172 117 Q HA 0.120 4.454 4.340 -0.010 0.000 0.217 117 Q C -0.298 175.629 176.000 -0.123 0.000 0.832 117 Q CA -0.360 55.303 55.803 -0.233 0.000 1.010 117 Q CB 0.273 28.920 28.738 -0.152 0.000 1.133 117 Q HN 0.492 nan 8.270 nan 0.000 0.489 118 N N 1.539 120.189 118.700 -0.083 0.000 2.558 118 N HA 0.009 4.743 4.740 -0.010 0.000 0.233 118 N C 0.915 176.416 175.510 -0.015 0.000 1.038 118 N CA 0.231 53.260 53.050 -0.034 0.000 0.934 118 N CB 1.190 39.668 38.487 -0.014 0.000 1.175 118 N HN 0.171 nan 8.380 nan 0.000 0.512 119 T N -0.187 114.357 114.554 -0.017 0.000 2.684 119 T HA -0.212 4.132 4.350 -0.010 0.000 0.267 119 T C 1.707 176.419 174.700 0.021 0.000 1.036 119 T CA 1.817 63.919 62.100 0.004 0.000 1.148 119 T CB -0.496 68.372 68.868 -0.000 0.000 0.863 119 T HN 0.429 nan 8.240 nan 0.000 0.436 120 S N 1.283 116.992 115.700 0.015 0.000 2.603 120 S HA 0.432 4.896 4.470 -0.010 0.000 0.229 120 S C 1.831 176.444 174.600 0.022 0.000 0.972 120 S CA 0.226 58.438 58.200 0.020 0.000 0.935 120 S CB -0.448 62.761 63.200 0.016 0.000 0.769 120 S HN 0.783 nan 8.310 nan 0.000 0.536 121 A N 0.927 123.762 122.820 0.024 0.000 2.343 121 A HA 0.374 4.688 4.320 -0.010 0.000 0.223 121 A C 0.596 178.200 177.584 0.032 0.000 1.214 121 A CA -0.449 51.603 52.037 0.025 0.000 0.900 121 A CB 0.181 19.193 19.000 0.020 0.000 0.942 121 A HN 0.462 nan 8.150 nan 0.000 0.507 122 N N -0.117 118.612 118.700 0.047 0.000 2.381 122 N HA 0.452 5.186 4.740 -0.010 0.000 0.294 122 N C -1.160 174.369 175.510 0.031 0.000 1.216 122 N CA -0.318 52.760 53.050 0.047 0.000 0.803 122 N CB 1.243 39.809 38.487 0.131 0.000 1.372 122 N HN 0.197 nan 8.380 nan 0.000 0.500 123 Q N 1.110 120.910 119.800 -0.001 0.000 2.891 123 Q HA 0.487 4.821 4.340 -0.010 0.000 0.242 123 Q C -1.663 174.321 176.000 -0.026 0.000 0.959 123 Q CA -0.357 55.450 55.803 0.006 0.000 0.707 123 Q CB 1.893 30.642 28.738 0.017 0.000 1.283 123 Q HN 0.337 nan 8.270 nan 0.000 0.480 124 V N 2.876 122.778 119.914 -0.021 0.000 3.036 124 V HA 0.549 4.663 4.120 -0.010 0.000 0.288 124 V C -2.019 174.069 176.094 -0.011 0.000 1.407 124 V CA -0.466 61.803 62.300 -0.051 0.000 0.983 124 V CB 2.163 33.869 31.823 -0.195 0.000 1.128 124 V HN 0.610 nan 8.190 nan 0.000 0.439 125 I N 5.403 125.960 120.570 -0.022 0.000 2.466 125 I HA 0.899 5.063 4.170 -0.010 0.000 0.289 125 I C -0.013 176.092 176.117 -0.020 0.000 1.026 125 I CA -0.450 60.850 61.300 -0.000 0.000 1.078 125 I CB 1.908 39.914 38.000 0.010 0.000 1.249 125 I HN 0.928 nan 8.210 nan 0.000 0.429 126 A N 5.405 128.235 122.820 0.017 0.000 2.556 126 A HA 0.854 5.168 4.320 -0.010 0.000 0.294 126 A C -1.482 176.142 177.584 0.065 0.000 1.091 126 A CA -0.535 51.510 52.037 0.012 0.000 0.704 126 A CB 2.109 21.107 19.000 -0.002 0.000 1.300 126 A HN 0.351 nan 8.150 nan 0.000 0.406 127 V N 2.356 122.343 119.914 0.122 0.000 2.349 127 V HA 0.385 4.499 4.120 -0.010 0.000 0.284 127 V C -0.176 175.914 176.094 -0.006 0.000 1.014 127 V CA -0.359 61.998 62.300 0.094 0.000 0.826 127 V CB 0.983 32.986 31.823 0.300 0.000 1.009 127 V HN 0.999 nan 8.190 nan 0.000 0.431 128 E N 4.095 124.192 120.200 -0.172 0.000 2.214 128 E HA 0.668 5.012 4.350 -0.010 0.000 0.274 128 E C -1.550 174.720 176.600 -0.549 0.000 0.977 128 E CA -0.717 55.582 56.400 -0.168 0.000 0.827 128 E CB 1.708 31.381 29.700 -0.045 0.000 1.130 128 E HN 0.396 nan 8.360 nan 0.000 0.394 129 F N 1.595 121.460 119.950 -0.143 0.000 2.443 129 F HA 0.231 4.752 4.527 -0.010 0.000 0.369 129 F C -0.350 175.440 175.800 -0.017 0.000 1.090 129 F CA -0.947 56.864 58.000 -0.316 0.000 1.129 129 F CB 1.245 39.990 39.000 -0.425 0.000 1.367 129 F HN 0.438 nan 8.300 nan 0.000 0.465 130 D N 1.651 122.060 120.400 0.015 0.000 2.274 130 D HA 0.172 4.806 4.640 -0.010 0.000 0.239 130 D C 0.962 177.423 176.300 0.270 0.000 1.104 130 D CA 0.080 54.114 54.000 0.057 0.000 0.840 130 D CB 1.584 42.185 40.800 -0.331 0.000 1.100 130 D HN 0.576 nan 8.370 nan 0.000 0.477 131 T N 0.720 115.526 114.554 0.421 0.000 3.023 131 T HA 0.201 4.545 4.350 -0.010 0.000 0.253 131 T C 0.345 175.324 174.700 0.464 0.000 1.038 131 T CA -0.356 62.010 62.100 0.444 0.000 0.962 131 T CB -0.044 69.056 68.868 0.386 0.000 1.018 131 T HN 0.195 nan 8.240 nan 0.000 0.521 132 F N 2.994 123.100 119.950 0.261 0.000 2.518 132 F HA 0.530 5.051 4.527 -0.010 0.000 0.323 132 F C -0.744 175.146 175.800 0.150 0.000 1.129 132 F CA -1.979 56.069 58.000 0.081 0.000 0.920 132 F CB 1.619 40.638 39.000 0.033 0.000 1.160 132 F HN 0.189 nan 8.300 nan 0.000 0.440 133 Y N 3.226 123.248 120.300 -0.462 0.000 2.738 133 Y HA 0.657 5.201 4.550 -0.010 0.000 0.249 133 Y C 0.258 175.876 175.900 -0.470 0.000 1.157 133 Y CA -0.971 56.939 58.100 -0.316 0.000 1.189 133 Y CB -0.997 37.375 38.460 -0.146 0.000 1.262 133 Y HN 0.563 nan 8.280 nan 0.000 0.554 134 A N 1.981 124.200 122.820 -1.002 0.000 2.573 134 A HA 0.005 4.319 4.320 -0.010 0.000 0.250 134 A C 1.157 178.555 177.584 -0.310 0.000 1.049 134 A CA 0.034 51.713 52.037 -0.598 0.000 0.767 134 A CB 0.392 19.081 19.000 -0.518 0.000 0.965 134 A HN 0.534 nan 8.150 nan 0.000 0.514 135 Q N 1.619 121.287 119.800 -0.220 0.000 2.439 135 Q HA -0.159 4.175 4.340 -0.010 0.000 0.211 135 Q C 1.243 177.136 176.000 -0.177 0.000 0.978 135 Q CA 1.593 57.279 55.803 -0.195 0.000 0.897 135 Q CB -0.098 28.561 28.738 -0.132 0.000 0.956 135 Q HN 1.003 nan 8.270 nan 0.000 0.483 136 D N -0.734 119.585 120.400 -0.136 0.000 2.162 136 D HA -0.084 4.550 4.640 -0.010 0.000 0.203 136 D C 1.605 177.844 176.300 -0.102 0.000 0.967 136 D CA 1.434 55.378 54.000 -0.093 0.000 0.840 136 D CB -0.047 40.724 40.800 -0.049 0.000 0.972 136 D HN 0.209 nan 8.370 nan 0.000 0.482 137 S N -0.439 115.194 115.700 -0.111 0.000 2.527 137 S HA 0.073 4.537 4.470 -0.010 0.000 0.227 137 S C 1.015 175.400 174.600 -0.359 0.000 1.059 137 S CA -0.413 57.725 58.200 -0.104 0.000 0.919 137 S CB -0.280 62.946 63.200 0.043 0.000 0.805 137 S HN 0.113 nan 8.310 nan 0.000 0.500 138 N N 2.745 121.136 118.700 -0.515 0.000 3.170 138 N HA 0.145 4.879 4.740 -0.010 0.000 0.305 138 N C 0.613 175.406 175.510 -1.195 0.000 1.499 138 N CA 0.500 52.845 53.050 -1.176 0.000 1.110 138 N CB 0.947 39.113 38.487 -0.534 0.000 1.390 138 N HN 0.597 nan 8.380 nan 0.000 0.508 139 T N -2.032 111.933 114.554 -0.982 0.000 2.849 139 T HA -0.164 4.180 4.350 -0.010 0.000 0.270 139 T C 1.580 176.071 174.700 -0.349 0.000 1.066 139 T CA 0.840 62.654 62.100 -0.475 0.000 1.130 139 T CB -0.433 68.307 68.868 -0.214 0.000 0.864 139 T HN 0.647 nan 8.240 nan 0.000 0.481 140 W N 1.362 122.637 121.300 -0.042 0.000 2.678 140 W HA 0.420 5.074 4.660 -0.009 0.000 0.256 140 W C -0.334 176.130 176.519 -0.092 0.000 1.280 140 W CA -0.779 56.525 57.345 -0.069 0.000 1.345 140 W CB -0.420 28.990 29.460 -0.084 0.000 1.118 140 W HN -0.055 nan 8.180 nan 0.000 0.629 141 D N 3.017 123.257 120.400 -0.268 0.000 2.313 141 D HA 0.155 4.789 4.640 -0.010 0.000 0.247 141 D C -1.789 174.331 176.300 -0.301 0.000 1.094 141 D CA -1.760 52.141 54.000 -0.166 0.000 0.925 141 D CB 0.763 41.526 40.800 -0.063 0.000 1.188 141 D HN -0.109 nan 8.370 nan 0.000 0.430 142 P HA 0.061 nan 4.420 nan 0.000 0.274 142 P C -0.134 176.719 177.300 -0.745 0.000 1.246 142 P CA -0.411 62.274 63.100 -0.691 0.000 0.795 142 P CB 0.696 31.780 31.700 -1.027 0.000 1.006 143 N N 0.761 119.067 118.700 -0.656 0.000 3.091 143 N HA 0.118 4.852 4.740 -0.010 0.000 0.301 143 N C -1.092 174.074 175.510 -0.573 0.000 1.325 143 N CA -0.184 52.645 53.050 -0.368 0.000 1.143 143 N CB -1.169 37.266 38.487 -0.086 0.000 1.450 143 N HN 0.314 nan 8.380 nan 0.000 0.542 144 Y N -3.973 115.792 120.300 -0.892 0.000 2.765 144 Y HA 0.477 5.020 4.550 -0.010 0.000 0.350 144 Y C -3.216 172.282 175.900 -0.670 0.000 1.196 144 Y CA -2.662 54.769 58.100 -1.116 0.000 1.119 144 Y CB -0.040 38.186 38.460 -0.390 0.000 1.368 144 Y HN -0.091 nan 8.280 nan 0.000 0.463 145 P HA 0.205 nan 4.420 nan 0.000 0.267 145 P C -0.854 176.771 177.300 0.542 0.000 1.200 145 P CA 0.855 64.129 63.100 0.290 0.000 0.772 145 P CB 0.258 32.081 31.700 0.206 0.000 0.855 146 H N 0.103 119.455 119.070 0.469 0.000 3.003 146 H HA 0.460 5.010 4.556 -0.010 0.000 0.327 146 H C -1.469 173.972 175.328 0.188 0.000 1.353 146 H CA -0.869 55.409 56.048 0.384 0.000 1.142 146 H CB 0.275 30.185 29.762 0.246 0.000 1.864 146 H HN 0.163 nan 8.280 nan 0.000 0.529 147 I N 0.979 121.584 120.570 0.057 0.000 2.377 147 I HA 0.582 4.745 4.170 -0.010 0.000 0.293 147 I C 0.448 176.513 176.117 -0.087 0.000 0.987 147 I CA -0.431 60.667 61.300 -0.336 0.000 1.185 147 I CB 1.919 39.632 38.000 -0.478 0.000 1.341 147 I HN 0.780 nan 8.210 nan 0.000 0.455 148 G N 6.134 114.847 108.800 -0.146 0.000 2.619 148 G HA2 0.730 4.684 3.960 -0.010 0.000 0.296 148 G HA3 0.730 4.684 3.960 -0.010 0.000 0.296 148 G C -1.186 173.674 174.900 -0.067 0.000 1.334 148 G CA -0.538 44.555 45.100 -0.012 0.000 0.934 148 G HN 0.443 nan 8.290 nan 0.000 0.476 149 I N 1.508 122.050 120.570 -0.046 0.000 2.339 149 I HA 0.263 4.427 4.170 -0.010 0.000 0.290 149 I C -1.022 175.039 176.117 -0.095 0.000 0.994 149 I CA -0.720 60.548 61.300 -0.052 0.000 1.191 149 I CB 1.797 39.767 38.000 -0.050 0.000 1.343 149 I HN 0.212 nan 8.210 nan 0.000 0.458 150 D N 6.552 126.926 120.400 -0.043 0.000 2.344 150 D HA 0.368 5.002 4.640 -0.010 0.000 0.239 150 D C -0.568 175.728 176.300 -0.008 0.000 1.064 150 D CA -0.166 53.816 54.000 -0.030 0.000 0.829 150 D CB 2.602 43.438 40.800 0.061 0.000 1.129 150 D HN 0.036 nan 8.370 nan 0.000 0.506 151 V N 4.037 123.921 119.914 -0.049 0.000 2.305 151 V HA 0.195 4.309 4.120 -0.010 0.000 0.275 151 V C 0.199 176.309 176.094 0.027 0.000 1.020 151 V CA -0.816 61.475 62.300 -0.015 0.000 0.811 151 V CB 0.554 32.340 31.823 -0.063 0.000 1.031 151 V HN 0.544 nan 8.190 nan 0.000 0.439 152 N N 1.643 120.411 118.700 0.113 0.000 2.753 152 N HA -0.180 4.554 4.740 -0.010 0.000 0.251 152 N C 0.058 175.666 175.510 0.165 0.000 1.097 152 N CA 1.618 54.770 53.050 0.170 0.000 0.786 152 N CB -0.714 37.819 38.487 0.076 0.000 1.137 152 N HN 0.798 nan 8.380 nan 0.000 0.566 153 S N -1.037 114.668 115.700 0.010 0.000 2.537 153 S HA 0.510 4.974 4.470 -0.010 0.000 0.271 153 S C 0.375 174.435 174.600 -0.900 0.000 1.148 153 S CA -0.702 57.201 58.200 -0.496 0.000 0.868 153 S CB 1.128 64.153 63.200 -0.290 0.000 1.115 153 S HN 0.018 nan 8.310 nan 0.000 0.461 154 I N 2.792 122.516 120.570 -1.409 0.000 3.111 154 I HA 0.267 4.431 4.170 -0.010 0.000 0.272 154 I C 1.152 176.862 176.117 -0.678 0.000 1.268 154 I CA 0.702 61.285 61.300 -1.196 0.000 1.467 154 I CB -0.260 36.816 38.000 -1.540 0.000 1.087 154 I HN 0.615 nan 8.210 nan 0.000 0.467 155 R N 1.023 121.236 120.500 -0.478 0.000 2.296 155 R HA 0.251 4.585 4.340 -0.010 0.000 0.327 155 R C -0.111 176.110 176.300 -0.131 0.000 1.137 155 R CA -0.147 55.856 56.100 -0.161 0.000 1.020 155 R CB 0.201 30.456 30.300 -0.075 0.000 1.110 155 R HN 0.197 nan 8.270 nan 0.000 0.499 156 S N 2.247 117.904 115.700 -0.073 0.000 2.561 156 S HA -0.085 4.379 4.470 -0.010 0.000 0.294 156 S C 1.654 176.190 174.600 -0.107 0.000 1.294 156 S CA -0.134 58.020 58.200 -0.078 0.000 1.055 156 S CB 1.175 64.368 63.200 -0.012 0.000 0.819 156 S HN 0.615 nan 8.310 nan 0.000 0.503 157 V N -1.081 118.716 119.914 -0.195 0.000 3.129 157 V HA 0.340 4.454 4.120 -0.010 0.000 0.259 157 V C 0.403 176.415 176.094 -0.138 0.000 1.116 157 V CA 0.957 63.113 62.300 -0.239 0.000 1.127 157 V CB -0.644 30.813 31.823 -0.610 0.000 0.742 157 V HN 0.622 nan 8.190 nan 0.000 0.474 158 K N 0.831 121.167 120.400 -0.106 0.000 2.557 158 K HA 0.612 4.926 4.320 -0.010 0.000 0.257 158 K C -0.658 175.960 176.600 0.030 0.000 0.933 158 K CA 0.447 56.743 56.287 0.014 0.000 0.820 158 K CB 2.078 34.634 32.500 0.093 0.000 1.330 158 K HN 0.522 nan 8.250 nan 0.000 0.432 159 T N -0.952 113.643 114.554 0.068 0.000 2.864 159 T HA 0.782 5.126 4.350 -0.010 0.000 0.299 159 T C -1.412 173.382 174.700 0.156 0.000 1.166 159 T CA -0.854 61.311 62.100 0.110 0.000 1.007 159 T CB 1.620 70.542 68.868 0.090 0.000 1.219 159 T HN 0.402 nan 8.240 nan 0.000 0.506 160 V N 0.822 120.862 119.914 0.210 0.000 2.808 160 V HA 0.611 4.725 4.120 -0.010 0.000 0.308 160 V C -0.382 175.912 176.094 0.334 0.000 1.099 160 V CA -1.063 61.377 62.300 0.232 0.000 0.920 160 V CB 1.881 33.827 31.823 0.205 0.000 1.014 160 V HN 1.204 nan 8.190 nan 0.000 0.425 161 K N 4.504 125.071 120.400 0.279 0.000 2.485 161 K HA 0.132 4.446 4.320 -0.010 0.000 0.277 161 K C -1.217 175.624 176.600 0.401 0.000 0.990 161 K CA 0.055 56.494 56.287 0.253 0.000 0.994 161 K CB 0.494 32.892 32.500 -0.170 0.000 0.906 161 K HN 0.680 nan 8.250 nan 0.000 0.488 162 W N 3.523 124.912 121.300 0.148 0.000 2.962 162 W HA 0.343 4.997 4.660 -0.009 0.000 0.341 162 W C -1.584 174.972 176.519 0.062 0.000 1.155 162 W CA -0.800 56.523 57.345 -0.036 0.000 1.165 162 W CB 1.411 30.793 29.460 -0.129 0.000 1.435 162 W HN 0.508 nan 8.180 nan 0.000 0.546 163 D N 3.957 124.040 120.400 -0.528 0.000 2.344 163 D HA 0.194 4.828 4.640 -0.010 0.000 0.239 163 D C -0.566 175.169 176.300 -0.942 0.000 1.064 163 D CA -0.632 53.100 54.000 -0.446 0.000 0.829 163 D CB 1.774 42.571 40.800 -0.005 0.000 1.129 163 D HN 0.307 nan 8.370 nan 0.000 0.506 164 R N 2.561 122.595 120.500 -0.778 0.000 2.298 164 R HA 0.269 4.603 4.340 -0.010 0.000 0.310 164 R C -0.412 175.697 176.300 -0.318 0.000 1.068 164 R CA -0.318 55.377 56.100 -0.676 0.000 0.957 164 R CB 0.633 30.703 30.300 -0.383 0.000 1.003 164 R HN 0.319 nan 8.270 nan 0.000 0.454 165 R N 3.492 123.861 120.500 -0.218 0.000 2.371 165 R HA 0.095 4.429 4.340 -0.010 0.000 0.312 165 R C -1.187 175.059 176.300 -0.091 0.000 0.980 165 R CA -0.808 55.161 56.100 -0.218 0.000 0.867 165 R CB 1.305 31.314 30.300 -0.485 0.000 1.163 165 R HN 0.687 nan 8.270 nan 0.000 0.492 166 D N 1.096 121.456 120.400 -0.067 0.000 2.531 166 D HA 0.046 4.680 4.640 -0.010 0.000 0.239 166 D C 1.336 177.627 176.300 -0.014 0.000 1.144 166 D CA 2.255 56.241 54.000 -0.023 0.000 0.869 166 D CB 0.580 41.366 40.800 -0.025 0.000 1.160 166 D HN 0.733 nan 8.370 nan 0.000 0.484 167 G N 2.808 111.617 108.800 0.016 0.000 2.220 167 G HA2 -0.332 3.622 3.960 -0.010 0.000 0.269 167 G HA3 -0.332 3.622 3.960 -0.010 0.000 0.269 167 G C 0.249 175.165 174.900 0.026 0.000 0.977 167 G CA 0.412 45.525 45.100 0.022 0.000 0.634 167 G HN 0.599 nan 8.290 nan 0.000 0.539 168 Q N 0.622 120.437 119.800 0.025 0.000 2.241 168 Q HA 0.568 4.902 4.340 -0.010 0.000 0.254 168 Q C -0.196 175.876 176.000 0.119 0.000 0.917 168 Q CA -0.326 55.508 55.803 0.051 0.000 0.919 168 Q CB 1.501 30.221 28.738 -0.030 0.000 1.237 168 Q HN 0.239 nan 8.270 nan 0.000 0.434 169 S N 2.039 117.794 115.700 0.091 0.000 2.528 169 S HA 0.222 4.686 4.470 -0.010 0.000 0.277 169 S C -0.550 174.037 174.600 -0.021 0.000 1.297 169 S CA -0.482 57.722 58.200 0.007 0.000 1.052 169 S CB 0.319 63.530 63.200 0.018 0.000 0.917 169 S HN 0.351 nan 8.310 nan 0.000 0.492 170 L N 4.721 125.736 121.223 -0.347 0.000 2.296 170 L HA 0.451 4.785 4.340 -0.010 0.000 0.286 170 L C -0.670 175.959 176.870 -0.401 0.000 1.023 170 L CA -0.327 54.204 54.840 -0.515 0.000 0.812 170 L CB 0.872 42.420 42.059 -0.852 0.000 1.223 170 L HN 0.479 nan 8.230 nan 0.000 0.421 171 N N 4.710 123.261 118.700 -0.248 0.000 2.426 171 N HA 0.452 5.186 4.740 -0.010 0.000 0.275 171 N C -1.136 174.232 175.510 -0.237 0.000 1.019 171 N CA -0.302 52.639 53.050 -0.181 0.000 0.941 171 N CB 2.124 40.559 38.487 -0.087 0.000 1.123 171 N HN 0.345 nan 8.380 nan 0.000 0.486 172 V N 2.202 121.882 119.914 -0.391 0.000 2.656 172 V HA 0.449 4.563 4.120 -0.010 0.000 0.307 172 V C -0.455 175.365 176.094 -0.457 0.000 1.051 172 V CA -0.905 61.102 62.300 -0.488 0.000 0.893 172 V CB 2.089 33.370 31.823 -0.904 0.000 0.999 172 V HN 0.439 nan 8.190 nan 0.000 0.426 173 L N 5.387 126.484 121.223 -0.210 0.000 2.372 173 L HA 0.745 5.079 4.340 -0.010 0.000 0.274 173 L C -0.835 176.027 176.870 -0.014 0.000 0.988 173 L CA -0.080 54.698 54.840 -0.103 0.000 0.833 173 L CB 1.771 43.800 42.059 -0.049 0.000 1.236 173 L HN 0.467 nan 8.230 nan 0.000 0.410 174 V N 4.133 124.074 119.914 0.044 0.000 2.409 174 V HA 0.697 4.811 4.120 -0.010 0.000 0.291 174 V C -0.104 176.092 176.094 0.170 0.000 1.020 174 V CA -0.298 62.101 62.300 0.165 0.000 0.848 174 V CB 1.801 33.791 31.823 0.278 0.000 0.990 174 V HN 0.853 nan 8.190 nan 0.000 0.430 175 T N 5.105 119.723 114.554 0.106 0.000 2.893 175 T HA 0.619 4.963 4.350 -0.010 0.000 0.293 175 T C -1.222 173.408 174.700 -0.116 0.000 1.027 175 T CA -0.346 61.743 62.100 -0.018 0.000 0.988 175 T CB 1.780 70.614 68.868 -0.056 0.000 1.043 175 T HN 0.426 nan 8.240 nan 0.000 0.461 176 F N 3.399 122.984 119.950 -0.609 0.000 2.507 176 F HA 0.544 5.065 4.527 -0.011 0.000 0.328 176 F C -0.597 174.943 175.800 -0.432 0.000 1.136 176 F CA -1.100 56.505 58.000 -0.658 0.000 0.930 176 F CB 1.208 39.416 39.000 -1.320 0.000 1.166 176 F HN 0.403 nan 8.300 nan 0.000 0.436 177 N N 8.410 126.514 118.700 -0.994 0.000 2.469 177 N HA 0.313 5.047 4.740 -0.010 0.000 0.253 177 N C -2.044 172.858 175.510 -1.014 0.000 0.970 177 N CA -2.324 50.278 53.050 -0.746 0.000 0.940 177 N CB 2.080 40.311 38.487 -0.426 0.000 1.128 177 N HN 0.352 nan 8.380 nan 0.000 0.503 178 P HA -0.079 nan 4.420 nan 0.000 0.220 178 P C 0.950 178.090 177.300 -0.267 0.000 1.148 178 P CA 0.885 63.721 63.100 -0.441 0.000 0.803 178 P CB 0.546 32.170 31.700 -0.127 0.000 0.782 179 S N 0.069 115.627 115.700 -0.237 0.000 2.356 179 S HA -0.092 4.372 4.470 -0.010 0.000 0.223 179 S C 2.005 176.513 174.600 -0.153 0.000 1.032 179 S CA 2.236 60.346 58.200 -0.151 0.000 1.005 179 S CB -1.105 62.021 63.200 -0.124 0.000 0.867 179 S HN 0.460 nan 8.310 nan 0.000 0.449 180 T N -1.743 112.688 114.554 -0.206 0.000 3.014 180 T HA 0.294 4.638 4.350 -0.010 0.000 0.250 180 T C 0.651 175.242 174.700 -0.181 0.000 1.060 180 T CA -0.121 61.878 62.100 -0.168 0.000 1.040 180 T CB -0.091 68.684 68.868 -0.156 0.000 0.971 180 T HN 0.318 nan 8.240 nan 0.000 0.497 181 R N 0.716 121.040 120.500 -0.294 0.000 3.951 181 R HA -0.101 4.233 4.340 -0.010 0.000 0.352 181 R C -1.035 175.210 176.300 -0.093 0.000 1.178 181 R CA 0.530 56.505 56.100 -0.208 0.000 0.949 181 R CB -2.162 28.132 30.300 -0.009 0.000 1.452 181 R HN 0.441 nan 8.270 nan 0.000 0.540 182 N N 1.204 119.777 118.700 -0.210 0.000 2.472 182 N HA 0.216 4.950 4.740 -0.010 0.000 0.277 182 N C -0.325 175.191 175.510 0.010 0.000 1.081 182 N CA -0.207 52.805 53.050 -0.064 0.000 0.973 182 N CB 1.201 39.638 38.487 -0.083 0.000 1.105 182 N HN 0.164 nan 8.380 nan 0.000 0.470 183 L N 2.716 124.064 121.223 0.208 0.000 2.262 183 L HA 0.326 4.660 4.340 -0.010 0.000 0.288 183 L C -0.838 176.135 176.870 0.171 0.000 1.035 183 L CA -0.564 54.444 54.840 0.281 0.000 0.820 183 L CB 0.451 42.728 42.059 0.364 0.000 1.204 183 L HN 0.329 nan 8.230 nan 0.000 0.424 184 D N 4.544 125.009 120.400 0.108 0.000 2.192 184 D HA 0.414 5.048 4.640 -0.010 0.000 0.246 184 D C -0.710 175.654 176.300 0.107 0.000 1.042 184 D CA -0.165 53.886 54.000 0.085 0.000 0.847 184 D CB 2.865 43.684 40.800 0.031 0.000 1.186 184 D HN 0.176 nan 8.370 nan 0.000 0.461 185 V N 1.989 121.967 119.914 0.106 0.000 2.487 185 V HA 0.384 4.498 4.120 -0.010 0.000 0.298 185 V C -0.124 176.024 176.094 0.091 0.000 1.028 185 V CA -0.768 61.599 62.300 0.112 0.000 0.860 185 V CB 2.114 34.005 31.823 0.113 0.000 0.991 185 V HN 0.280 nan 8.190 nan 0.000 0.427 186 V N 3.779 123.738 119.914 0.075 0.000 2.483 186 V HA 0.870 4.984 4.120 -0.010 0.000 0.297 186 V C 0.045 176.176 176.094 0.062 0.000 1.027 186 V CA -0.414 61.927 62.300 0.069 0.000 0.855 186 V CB 1.749 33.593 31.823 0.035 0.000 0.995 186 V HN 1.013 nan 8.190 nan 0.000 0.424 187 A N 3.569 126.462 122.820 0.121 0.000 2.371 187 A HA 0.991 5.305 4.320 -0.010 0.000 0.311 187 A C -0.152 177.518 177.584 0.144 0.000 1.068 187 A CA -0.392 51.704 52.037 0.099 0.000 0.744 187 A CB 1.890 20.982 19.000 0.152 0.000 1.239 187 A HN 0.991 nan 8.150 nan 0.000 0.435 188 T N -0.814 113.749 114.554 0.015 0.000 2.916 188 T HA 0.688 5.032 4.350 -0.010 0.000 0.305 188 T C -0.841 173.831 174.700 -0.046 0.000 1.119 188 T CA -0.465 61.659 62.100 0.039 0.000 1.008 188 T CB 0.753 69.645 68.868 0.040 0.000 1.129 188 T HN 0.436 nan 8.240 nan 0.000 0.480 189 Y N 0.928 121.327 120.300 0.164 0.000 2.374 189 Y HA 0.383 4.927 4.550 -0.010 0.000 0.322 189 Y C 2.369 178.304 175.900 0.057 0.000 1.275 189 Y CA -0.226 57.938 58.100 0.107 0.000 1.307 189 Y CB 1.555 40.096 38.460 0.135 0.000 1.282 189 Y HN 0.931 nan 8.280 nan 0.000 0.509 190 S N -0.831 115.006 115.700 0.228 0.000 2.419 190 S HA -0.229 4.235 4.470 -0.010 0.000 0.235 190 S C 1.048 175.705 174.600 0.096 0.000 1.019 190 S CA 1.617 59.889 58.200 0.120 0.000 0.982 190 S CB -0.471 62.783 63.200 0.090 0.000 0.789 190 S HN 0.839 nan 8.310 nan 0.000 0.490 191 D N 0.374 120.841 120.400 0.111 0.000 2.349 191 D HA 0.255 4.889 4.640 -0.010 0.000 0.224 191 D C 1.429 177.768 176.300 0.066 0.000 1.029 191 D CA 0.665 54.706 54.000 0.069 0.000 0.879 191 D CB -0.614 40.214 40.800 0.047 0.000 0.906 191 D HN 0.613 nan 8.370 nan 0.000 0.528 192 G N -0.606 108.246 108.800 0.086 0.000 2.213 192 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.236 192 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.236 192 G C 0.446 175.375 174.900 0.049 0.000 0.991 192 G CA 0.109 45.242 45.100 0.055 0.000 0.629 192 G HN 0.428 nan 8.290 nan 0.000 0.517 193 T N 1.905 116.514 114.554 0.091 0.000 2.831 193 T HA 0.370 4.714 4.350 -0.010 0.000 0.291 193 T C 0.472 175.149 174.700 -0.038 0.000 0.981 193 T CA 0.649 62.768 62.100 0.032 0.000 1.174 193 T CB 0.943 69.913 68.868 0.170 0.000 0.929 193 T HN 0.552 nan 8.240 nan 0.000 0.532 194 R N 2.396 122.762 120.500 -0.223 0.000 2.637 194 R HA 0.501 4.835 4.340 -0.010 0.000 0.291 194 R C -1.589 174.487 176.300 -0.374 0.000 0.963 194 R CA -0.736 55.261 56.100 -0.172 0.000 0.901 194 R CB 1.055 31.316 30.300 -0.065 0.000 1.160 194 R HN 0.595 nan 8.270 nan 0.000 0.457 195 Y N 1.158 121.519 120.300 0.102 0.000 2.442 195 Y HA 0.386 4.930 4.550 -0.010 0.000 0.344 195 Y C -0.438 175.508 175.900 0.076 0.000 0.976 195 Y CA -0.809 57.362 58.100 0.118 0.000 1.040 195 Y CB 2.392 40.962 38.460 0.183 0.000 1.228 195 Y HN 0.448 nan 8.280 nan 0.000 0.451 196 E N 1.875 122.196 120.200 0.203 0.000 2.314 196 E HA 0.722 5.066 4.350 -0.010 0.000 0.272 196 E C -1.679 174.994 176.600 0.122 0.000 0.884 196 E CA -1.078 55.401 56.400 0.132 0.000 0.753 196 E CB 3.443 33.193 29.700 0.083 0.000 1.213 196 E HN 0.355 nan 8.360 nan 0.000 0.432 197 V N 1.576 121.551 119.914 0.103 0.000 3.000 197 V HA 0.675 4.789 4.120 -0.010 0.000 0.300 197 V C -1.607 174.550 176.094 0.105 0.000 1.251 197 V CA -0.225 62.135 62.300 0.101 0.000 0.972 197 V CB 2.129 34.005 31.823 0.090 0.000 1.065 197 V HN 0.868 nan 8.190 nan 0.000 0.431 198 S N 5.207 120.981 115.700 0.123 0.000 2.638 198 S HA 0.903 5.367 4.470 -0.010 0.000 0.274 198 S C -1.376 173.361 174.600 0.227 0.000 1.157 198 S CA -0.697 57.591 58.200 0.146 0.000 0.826 198 S CB 2.124 65.380 63.200 0.093 0.000 1.139 198 S HN 1.703 nan 8.310 nan 0.000 0.474 199 Y N -0.081 120.257 120.300 0.063 0.000 2.565 199 Y HA 0.482 5.025 4.550 -0.010 0.000 0.330 199 Y C -1.341 174.603 175.900 0.074 0.000 1.150 199 Y CA -0.457 57.680 58.100 0.061 0.000 1.055 199 Y CB 1.531 40.030 38.460 0.065 0.000 1.337 199 Y HN 0.979 nan 8.280 nan 0.000 0.457 200 E N 4.377 124.294 120.200 -0.473 0.000 2.167 200 E HA 0.550 4.894 4.350 -0.010 0.000 0.284 200 E C -1.872 174.609 176.600 -0.198 0.000 1.016 200 E CA -0.489 55.754 56.400 -0.262 0.000 0.817 200 E CB 1.362 30.892 29.700 -0.282 0.000 1.080 200 E HN 0.515 nan 8.360 nan 0.000 0.397 201 V N 4.373 124.369 119.914 0.137 0.000 2.733 201 V HA 0.189 4.303 4.120 -0.010 0.000 0.306 201 V C -1.580 174.627 176.094 0.188 0.000 1.084 201 V CA -0.828 61.600 62.300 0.213 0.000 0.905 201 V CB 2.208 34.227 31.823 0.327 0.000 1.010 201 V HN 0.790 nan 8.190 nan 0.000 0.424 202 D N 4.431 124.884 120.400 0.088 0.000 2.441 202 D HA 0.253 4.887 4.640 -0.010 0.000 0.221 202 D C 1.210 177.474 176.300 -0.060 0.000 1.156 202 D CA 0.329 54.347 54.000 0.030 0.000 0.896 202 D CB 1.529 42.312 40.800 -0.029 0.000 1.028 202 D HN 0.550 nan 8.370 nan 0.000 0.509 203 V N 2.703 122.551 119.914 -0.110 0.000 2.568 203 V HA -0.246 3.868 4.120 -0.010 0.000 0.253 203 V C 2.028 177.945 176.094 -0.294 0.000 1.072 203 V CA 1.237 63.415 62.300 -0.203 0.000 1.084 203 V CB -0.679 30.959 31.823 -0.307 0.000 0.676 203 V HN 0.427 nan 8.190 nan 0.000 0.469 204 R N 1.946 122.118 120.500 -0.547 0.000 2.120 204 R HA -0.086 4.248 4.340 -0.010 0.000 0.234 204 R C 2.505 178.457 176.300 -0.579 0.000 1.123 204 R CA 1.686 57.104 56.100 -1.136 0.000 0.975 204 R CB -0.559 28.981 30.300 -1.267 0.000 0.866 204 R HN 0.814 nan 8.270 nan 0.000 0.446 205 S N -0.804 114.724 115.700 -0.286 0.000 2.558 205 S HA 0.067 4.531 4.470 -0.010 0.000 0.217 205 S C 1.669 176.247 174.600 -0.036 0.000 0.975 205 S CA 0.067 58.192 58.200 -0.125 0.000 0.912 205 S CB 0.514 63.665 63.200 -0.083 0.000 0.776 205 S HN 0.027 nan 8.310 nan 0.000 0.526 206 V N 0.521 120.416 119.914 -0.031 0.000 2.908 206 V HA 0.429 4.543 4.120 -0.010 0.000 0.240 206 V C 0.538 176.671 176.094 0.065 0.000 1.117 206 V CA 0.442 62.754 62.300 0.020 0.000 1.133 206 V CB -0.088 31.742 31.823 0.011 0.000 0.857 206 V HN 0.384 nan 8.190 nan 0.000 0.478 207 L N 1.543 122.832 121.223 0.110 0.000 2.319 207 L HA 0.513 4.847 4.340 -0.010 0.000 0.267 207 L C -2.406 174.712 176.870 0.413 0.000 1.011 207 L CA -1.930 53.026 54.840 0.193 0.000 0.818 207 L CB 2.230 44.378 42.059 0.149 0.000 1.316 207 L HN 0.019 nan 8.230 nan 0.000 0.432 208 P HA 0.086 nan 4.420 nan 0.000 0.275 208 P C -0.203 177.154 177.300 0.095 0.000 1.270 208 P CA -0.243 63.010 63.100 0.255 0.000 0.791 208 P CB 0.838 32.613 31.700 0.126 0.000 1.089 209 E N -0.712 119.222 120.200 -0.442 0.000 2.110 209 E HA -0.132 4.212 4.350 -0.010 0.000 0.193 209 E C -0.045 176.323 176.600 -0.387 0.000 0.988 209 E CA 1.402 57.242 56.400 -0.933 0.000 0.804 209 E CB -0.116 29.059 29.700 -0.873 0.000 0.745 209 E HN 0.462 nan 8.360 nan 0.000 0.458 210 W N 0.754 121.981 121.300 -0.121 0.000 2.529 210 W HA 0.380 5.037 4.660 -0.006 0.000 0.321 210 W C -0.155 176.345 176.519 -0.032 0.000 1.047 210 W CA -0.750 56.565 57.345 -0.051 0.000 1.216 210 W CB 1.259 30.648 29.460 -0.120 0.000 1.357 210 W HN -0.236 nan 8.180 nan 0.000 0.489 211 V N 0.248 120.279 119.914 0.195 0.000 3.105 211 V HA 0.726 4.840 4.120 -0.010 0.000 0.311 211 V C -0.833 175.285 176.094 0.039 0.000 1.287 211 V CA -1.836 60.510 62.300 0.078 0.000 1.066 211 V CB 2.191 34.020 31.823 0.011 0.000 1.105 211 V HN 0.550 nan 8.190 nan 0.000 0.462 212 R N -0.187 120.272 120.500 -0.067 0.000 2.744 212 R HA 0.843 5.177 4.340 -0.010 0.000 0.279 212 R C -1.267 174.857 176.300 -0.293 0.000 0.977 212 R CA -0.541 55.489 56.100 -0.116 0.000 0.906 212 R CB 2.363 32.599 30.300 -0.107 0.000 1.197 212 R HN 1.020 nan 8.270 nan 0.000 0.463 213 V N -0.856 118.887 119.914 -0.285 0.000 2.815 213 V HA 1.040 5.154 4.120 -0.010 0.000 0.314 213 V C 0.042 175.904 176.094 -0.388 0.000 1.064 213 V CA -0.270 61.751 62.300 -0.464 0.000 0.952 213 V CB 1.631 33.260 31.823 -0.322 0.000 1.020 213 V HN 0.943 nan 8.190 nan 0.000 0.439 214 G N 1.486 109.766 108.800 -0.867 0.000 2.435 214 G HA2 0.631 4.585 3.960 -0.010 0.000 0.296 214 G HA3 0.631 4.585 3.960 -0.010 0.000 0.296 214 G C -2.075 172.282 174.900 -0.905 0.000 1.240 214 G CA -0.619 44.065 45.100 -0.693 0.000 0.872 214 G HN 0.729 nan 8.290 nan 0.000 0.480 215 F N -0.160 119.625 119.950 -0.274 0.000 2.599 215 F HA 0.841 5.361 4.527 -0.011 0.000 0.311 215 F C 0.346 176.191 175.800 0.076 0.000 1.076 215 F CA -0.759 57.182 58.000 -0.098 0.000 0.937 215 F CB 2.636 41.410 39.000 -0.377 0.000 1.282 215 F HN 0.539 nan 8.300 nan 0.000 0.460 216 S N 0.967 116.732 115.700 0.107 0.000 2.549 216 S HA 0.951 5.415 4.470 -0.010 0.000 0.280 216 S C -1.456 173.049 174.600 -0.159 0.000 1.109 216 S CA -0.250 57.875 58.200 -0.125 0.000 0.905 216 S CB 1.556 64.479 63.200 -0.461 0.000 1.081 216 S HN 1.112 nan 8.310 nan 0.000 0.477 217 A N 1.678 124.367 122.820 -0.218 0.000 2.606 217 A HA 0.995 5.309 4.320 -0.010 0.000 0.293 217 A C -0.986 176.381 177.584 -0.361 0.000 1.082 217 A CA -0.182 51.626 52.037 -0.380 0.000 0.685 217 A CB 1.213 19.904 19.000 -0.515 0.000 1.284 217 A HN 1.787 nan 8.150 nan 0.000 0.408 218 A N 0.014 122.575 122.820 -0.432 0.000 2.612 218 A HA 0.865 5.179 4.320 -0.010 0.000 0.293 218 A C -0.759 176.775 177.584 -0.084 0.000 1.075 218 A CA -0.238 51.678 52.037 -0.200 0.000 0.680 218 A CB 1.318 20.255 19.000 -0.105 0.000 1.279 218 A HN 1.507 nan 8.150 nan 0.000 0.411 219 S N -0.277 115.434 115.700 0.017 0.000 2.614 219 S HA 0.654 5.118 4.470 -0.010 0.000 0.288 219 S C 0.628 175.248 174.600 0.034 0.000 1.137 219 S CA 0.001 58.256 58.200 0.091 0.000 0.992 219 S CB 1.688 65.006 63.200 0.197 0.000 1.026 219 S HN 1.417 nan 8.310 nan 0.000 0.486 220 G N 1.443 110.232 108.800 -0.017 0.000 3.348 220 G HA2 0.193 4.147 3.960 -0.010 0.000 0.180 220 G HA3 0.193 4.147 3.960 -0.010 0.000 0.180 220 G C 0.588 175.477 174.900 -0.017 0.000 1.915 220 G CA -0.088 44.991 45.100 -0.035 0.000 0.937 220 G HN 0.668 nan 8.290 nan 0.000 0.564 221 E N 0.043 120.201 120.200 -0.070 0.000 2.216 221 E HA 0.032 4.376 4.350 -0.010 0.000 0.192 221 E C 0.490 177.103 176.600 0.021 0.000 0.988 221 E CA 0.385 56.778 56.400 -0.013 0.000 0.834 221 E CB 0.179 29.855 29.700 -0.041 0.000 0.772 221 E HN 0.227 nan 8.360 nan 0.000 0.479 222 Q N 0.228 119.926 119.800 -0.169 0.000 2.214 222 Q HA 0.336 4.670 4.340 -0.010 0.000 0.251 222 Q C -0.629 175.305 176.000 -0.111 0.000 0.936 222 Q CA -0.413 55.223 55.803 -0.278 0.000 0.894 222 Q CB 1.252 29.689 28.738 -0.503 0.000 1.252 222 Q HN 0.100 nan 8.270 nan 0.000 0.448 223 Y N -1.891 118.375 120.300 -0.057 0.000 2.644 223 Y HA 0.682 5.226 4.550 -0.010 0.000 0.338 223 Y C -0.681 175.221 175.900 0.004 0.000 1.119 223 Y CA -1.212 56.886 58.100 -0.003 0.000 1.060 223 Y CB 1.486 39.946 38.460 0.001 0.000 1.294 223 Y HN 0.599 nan 8.280 nan 0.000 0.472 224 Q N -0.844 119.066 119.800 0.184 0.000 2.791 224 Q HA 0.452 4.786 4.340 -0.010 0.000 0.280 224 Q C -1.683 174.287 176.000 -0.049 0.000 0.928 224 Q CA -0.990 54.829 55.803 0.026 0.000 0.819 224 Q CB 1.638 30.318 28.738 -0.096 0.000 1.552 224 Q HN 0.886 nan 8.270 nan 0.000 0.410 225 T N -0.865 113.655 114.554 -0.056 0.000 2.910 225 T HA 0.463 4.807 4.350 -0.010 0.000 0.293 225 T C -0.589 173.998 174.700 -0.189 0.000 1.015 225 T CA -0.269 61.818 62.100 -0.022 0.000 1.094 225 T CB 0.343 69.230 68.868 0.032 0.000 0.968 225 T HN 0.606 nan 8.240 nan 0.000 0.521 226 H N 0.485 119.604 119.070 0.082 0.000 2.645 226 H HA 0.387 4.937 4.556 -0.010 0.000 0.257 226 H C -0.356 174.997 175.328 0.042 0.000 1.269 226 H CA -0.543 55.552 56.048 0.077 0.000 1.409 226 H CB 0.488 30.262 29.762 0.020 0.000 1.434 226 H HN 0.640 nan 8.280 nan 0.000 0.505 227 T N 3.718 118.364 114.554 0.154 0.000 2.738 227 T HA 0.150 4.494 4.350 -0.010 0.000 0.298 227 T C 0.047 174.811 174.700 0.107 0.000 0.962 227 T CA -0.605 61.556 62.100 0.102 0.000 0.972 227 T CB 0.338 69.267 68.868 0.101 0.000 0.928 227 T HN 0.217 nan 8.240 nan 0.000 0.474 228 L N 4.157 125.359 121.223 -0.036 0.000 2.278 228 L HA 0.349 4.683 4.340 -0.010 0.000 0.287 228 L C 0.958 177.859 176.870 0.052 0.000 1.072 228 L CA 0.334 55.106 54.840 -0.113 0.000 0.819 228 L CB 0.366 42.116 42.059 -0.516 0.000 1.176 228 L HN 0.603 nan 8.230 nan 0.000 0.435 229 E N 1.898 122.220 120.200 0.203 0.000 2.166 229 E HA 0.122 4.466 4.350 -0.010 0.000 0.192 229 E C -0.109 176.734 176.600 0.405 0.000 0.967 229 E CA 0.671 57.242 56.400 0.285 0.000 0.840 229 E CB 0.330 30.147 29.700 0.195 0.000 0.795 229 E HN 0.744 nan 8.360 nan 0.000 0.470 230 S N -0.900 115.053 115.700 0.421 0.000 2.565 230 S HA 0.550 5.014 4.470 -0.010 0.000 0.269 230 S C -2.046 172.895 174.600 0.568 0.000 1.153 230 S CA -1.063 57.369 58.200 0.387 0.000 0.835 230 S CB 1.801 65.144 63.200 0.239 0.000 1.122 230 S HN 0.220 nan 8.310 nan 0.000 0.462 231 W N 1.825 123.312 121.300 0.311 0.000 3.800 231 W HA 0.641 5.297 4.660 -0.008 0.000 0.299 231 W C -1.682 175.090 176.519 0.422 0.000 1.231 231 W CA -0.108 57.503 57.345 0.444 0.000 1.232 231 W CB 1.322 31.108 29.460 0.542 0.000 1.291 231 W HN 1.337 nan 8.180 nan 0.000 0.514 232 S N 4.904 120.778 115.700 0.290 0.000 2.541 232 S HA 0.873 5.337 4.470 -0.010 0.000 0.280 232 S C -1.689 172.751 174.600 -0.266 0.000 1.112 232 S CA -0.600 57.536 58.200 -0.106 0.000 0.925 232 S CB 2.405 65.589 63.200 -0.027 0.000 1.067 232 S HN 0.717 nan 8.310 nan 0.000 0.479 233 F N 1.223 120.623 119.950 -0.917 0.000 2.601 233 F HA 0.762 5.282 4.527 -0.011 0.000 0.309 233 F C -0.769 174.613 175.800 -0.696 0.000 1.089 233 F CA -0.005 57.503 58.000 -0.820 0.000 0.940 233 F CB 2.310 40.579 39.000 -1.218 0.000 1.273 233 F HN 0.868 nan 8.300 nan 0.000 0.450 234 T N 3.194 117.159 114.554 -0.983 0.000 3.041 234 T HA 0.653 4.997 4.350 -0.010 0.000 0.321 234 T C -1.750 172.583 174.700 -0.610 0.000 1.184 234 T CA -0.284 61.474 62.100 -0.570 0.000 1.050 234 T CB 0.956 69.635 68.868 -0.314 0.000 1.159 234 T HN 0.999 nan 8.240 nan 0.000 0.469 235 S N 2.517 118.081 115.700 -0.226 0.000 2.546 235 S HA 0.842 5.306 4.470 -0.010 0.000 0.274 235 S C -1.075 173.542 174.600 0.028 0.000 1.121 235 S CA -0.717 57.464 58.200 -0.031 0.000 0.887 235 S CB 2.111 65.420 63.200 0.182 0.000 1.094 235 S HN 0.710 nan 8.310 nan 0.000 0.474 236 T N 2.860 117.432 114.554 0.030 0.000 2.991 236 T HA 0.406 4.750 4.350 -0.010 0.000 0.303 236 T C -0.457 174.237 174.700 -0.010 0.000 1.015 236 T CA -0.611 61.493 62.100 0.007 0.000 1.007 236 T CB 0.874 69.734 68.868 -0.014 0.000 1.034 236 T HN 0.668 nan 8.240 nan 0.000 0.446 237 L N 3.914 125.107 121.223 -0.051 0.000 2.410 237 L HA 0.476 4.810 4.340 -0.010 0.000 0.273 237 L C -0.430 176.352 176.870 -0.148 0.000 1.152 237 L CA -0.135 54.632 54.840 -0.122 0.000 0.855 237 L CB 0.291 42.222 42.059 -0.214 0.000 1.129 237 L HN 0.425 nan 8.230 nan 0.000 0.463 238 L N 2.866 123.993 121.223 -0.160 0.000 2.376 238 L HA 0.452 4.786 4.340 -0.010 0.000 0.258 238 L C -1.212 175.539 176.870 -0.198 0.000 1.013 238 L CA -0.861 53.891 54.840 -0.146 0.000 0.822 238 L CB 2.121 44.150 42.059 -0.050 0.000 1.388 238 L HN 0.276 nan 8.230 nan 0.000 0.413 239 Y N 0.114 120.409 120.300 -0.008 0.000 2.327 239 Y HA 0.358 4.902 4.550 -0.010 0.000 0.336 239 Y C 0.597 176.488 175.900 -0.016 0.000 1.035 239 Y CA -0.281 57.816 58.100 -0.005 0.000 1.165 239 Y CB 1.571 40.029 38.460 -0.004 0.000 1.181 239 Y HN 0.413 nan 8.280 nan 0.000 0.494 240 T N 2.591 117.217 114.554 0.119 0.000 2.934 240 T HA 0.869 5.213 4.350 -0.010 0.000 0.283 240 T C -0.282 174.446 174.700 0.047 0.000 1.005 240 T CA -0.346 61.783 62.100 0.048 0.000 1.041 240 T CB 1.370 70.242 68.868 0.007 0.000 1.042 240 T HN 0.824 nan 8.240 nan 0.000 0.505 241 A N 0.000 122.828 122.820 0.013 0.000 2.254 241 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 241 A CA 0.000 nan 52.037 nan 0.000 0.836 241 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 241 A HN 0.000 nan 8.150 nan 0.000 0.486