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 2gez_1_C DATA FIRST_RESID 2 DATA SEQUENCE GGWSIALHGG AGDIPFSLPP ERRKPREEGL RHCLQIGVEA LKAQKPPLDV DATA SEQUENCE VELVVRELEN IEHFNAGIGS VLTNSGTVEM EASIMDGNTM KCGAVSGLST DATA SEQUENCE VLNPISLARL VMDKTPHIYL AFQGAQDFAK QQGVETVDSS HLITAENVER DATA SEQUENCE LKLAIEANRV QVDYSQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.986 3.960 0.043 0.000 0.244 2 G C 0.000 174.842 174.900 -0.096 0.000 0.946 2 G CA 0.000 45.038 45.100 -0.104 0.000 0.502 3 G N -0.189 108.514 108.800 -0.162 0.000 3.409 3 G HA2 0.409 4.396 3.960 0.043 0.000 0.168 3 G HA3 0.409 4.396 3.960 0.043 0.000 0.168 3 G C -0.285 174.572 174.900 -0.072 0.000 1.403 3 G CA 0.230 45.275 45.100 -0.091 0.000 1.195 3 G HN 0.651 nan 8.290 nan 0.000 0.751 4 W N 1.680 122.979 121.300 -0.002 0.000 2.237 4 W HA 0.789 5.474 4.660 0.043 0.000 0.335 4 W C -0.810 175.707 176.519 -0.002 0.000 1.230 4 W CA -0.494 56.850 57.345 -0.003 0.000 1.253 4 W CB 0.376 29.834 29.460 -0.004 0.000 1.129 4 W HN 0.251 nan 8.180 nan 0.000 0.590 5 S N 2.643 118.572 115.700 0.382 0.000 2.634 5 S HA 0.768 5.264 4.470 0.043 0.000 0.296 5 S C -0.992 173.825 174.600 0.362 0.000 1.104 5 S CA -0.933 57.467 58.200 0.334 0.000 0.920 5 S CB 2.448 65.724 63.200 0.125 0.000 1.111 5 S HN 0.531 nan 8.310 nan 0.000 0.493 6 I N 0.607 121.351 120.570 0.290 0.000 2.827 6 I HA 0.773 4.969 4.170 0.043 0.000 0.298 6 I C -1.607 174.573 176.117 0.106 0.000 1.235 6 I CA -0.594 60.796 61.300 0.150 0.000 1.021 6 I CB 1.741 39.787 38.000 0.077 0.000 1.259 6 I HN 0.830 nan 8.210 nan 0.000 0.427 7 A N 6.084 128.942 122.820 0.063 0.000 2.527 7 A HA 0.933 5.279 4.320 0.043 0.000 0.293 7 A C -1.811 175.789 177.584 0.028 0.000 1.117 7 A CA -0.517 51.552 52.037 0.053 0.000 0.723 7 A CB 1.910 20.946 19.000 0.059 0.000 1.313 7 A HN 0.827 nan 8.150 nan 0.000 0.411 8 L N -1.548 119.689 121.223 0.023 0.000 2.568 8 L HA 0.961 5.327 4.340 0.043 0.000 0.257 8 L C -0.685 176.184 176.870 -0.002 0.000 1.024 8 L CA -0.712 54.107 54.840 -0.034 0.000 0.854 8 L CB 1.442 43.462 42.059 -0.066 0.000 1.460 8 L HN 1.129 nan 8.230 nan 0.000 0.409 9 H N -1.680 117.333 119.070 -0.095 0.000 2.977 9 H HA 0.853 5.433 4.556 0.040 0.000 0.350 9 H C -0.239 174.910 175.328 -0.298 0.000 1.238 9 H CA -0.578 55.383 56.048 -0.145 0.000 1.124 9 H CB 1.963 31.670 29.762 -0.092 0.000 1.866 9 H HN 0.892 nan 8.280 nan 0.000 0.550 10 G N -0.624 108.020 108.800 -0.261 0.000 4.110 10 G HA2 0.552 4.538 3.960 0.043 0.000 0.292 10 G HA3 0.552 4.538 3.960 0.043 0.000 0.292 10 G C 0.022 174.861 174.900 -0.101 0.000 1.020 10 G CA -0.121 44.500 45.100 -0.798 0.000 0.808 10 G HN 1.277 nan 8.290 nan 0.000 0.474 11 G N -0.923 108.028 108.800 0.252 0.000 2.742 11 G HA2 0.489 4.475 3.960 0.043 0.000 0.686 11 G HA3 0.489 4.475 3.960 0.043 0.000 0.686 11 G C -0.431 174.606 174.900 0.228 0.000 1.220 11 G CA -0.277 45.010 45.100 0.312 0.000 0.783 11 G HN 1.334 nan 8.290 nan 0.000 0.646 12 A N 0.612 123.506 122.820 0.124 0.000 2.317 12 A HA 1.163 5.509 4.320 0.043 0.000 0.327 12 A C 0.811 178.491 177.584 0.160 0.000 1.178 12 A CA 0.584 52.660 52.037 0.066 0.000 0.817 12 A CB 1.635 20.609 19.000 -0.043 0.000 1.189 12 A HN 2.717 nan 8.150 nan 0.000 0.489 13 G N 0.230 109.106 108.800 0.128 0.000 2.348 13 G HA2 0.411 4.397 3.960 0.043 0.000 0.296 13 G HA3 0.411 4.397 3.960 0.043 0.000 0.296 13 G C -1.819 173.108 174.900 0.045 0.000 1.258 13 G CA -0.380 44.804 45.100 0.141 0.000 0.868 13 G HN 0.617 nan 8.290 nan 0.000 0.488 14 D N 0.822 121.261 120.400 0.064 0.000 2.453 14 D HA 0.440 5.107 4.640 0.043 0.000 0.223 14 D C 0.049 176.327 176.300 -0.036 0.000 1.183 14 D CA -0.155 53.838 54.000 -0.012 0.000 0.933 14 D CB -0.202 40.598 40.800 -0.001 0.000 1.038 14 D HN 0.352 nan 8.370 nan 0.000 0.513 15 I N 5.608 126.088 120.570 -0.150 0.000 2.354 15 I HA 0.275 4.472 4.170 0.043 0.000 0.286 15 I C -1.801 174.153 176.117 -0.271 0.000 1.007 15 I CA -1.930 59.245 61.300 -0.208 0.000 1.167 15 I CB 1.497 39.307 38.000 -0.317 0.000 1.320 15 I HN 0.184 nan 8.210 nan 0.000 0.458 16 P HA 0.153 nan 4.420 nan 0.000 0.271 16 P C 0.612 177.773 177.300 -0.232 0.000 1.218 16 P CA -0.116 62.832 63.100 -0.254 0.000 0.780 16 P CB 0.615 32.259 31.700 -0.093 0.000 0.901 17 F N 0.482 120.425 119.950 -0.012 0.000 2.184 17 F HA -0.221 4.333 4.527 0.045 0.000 0.301 17 F C 2.114 177.909 175.800 -0.009 0.000 1.076 17 F CA 1.553 59.545 58.000 -0.012 0.000 1.295 17 F CB -0.783 38.212 39.000 -0.008 0.000 1.026 17 F HN 0.278 nan 8.300 nan 0.000 0.494 18 S N 0.215 115.998 115.700 0.138 0.000 2.763 18 S HA 0.164 4.660 4.470 0.043 0.000 0.237 18 S C 0.265 174.890 174.600 0.040 0.000 0.966 18 S CA -0.521 57.728 58.200 0.082 0.000 1.017 18 S CB -0.826 62.416 63.200 0.071 0.000 0.780 18 S HN 0.128 nan 8.310 nan 0.000 0.476 19 L N 3.392 124.629 121.223 0.024 0.000 2.660 19 L HA 0.239 4.605 4.340 0.043 0.000 0.272 19 L C -2.303 174.577 176.870 0.018 0.000 1.194 19 L CA -1.341 53.505 54.840 0.011 0.000 0.945 19 L CB -0.349 41.704 42.059 -0.010 0.000 1.212 19 L HN 0.100 nan 8.230 nan 0.000 0.490 20 P HA 0.060 nan 4.420 nan 0.000 0.268 20 P C -2.059 175.244 177.300 0.005 0.000 1.208 20 P CA -0.934 62.175 63.100 0.015 0.000 0.777 20 P CB 0.024 31.735 31.700 0.017 0.000 0.875 21 P HA -0.244 nan 4.420 nan 0.000 0.216 21 P C 1.065 178.350 177.300 -0.025 0.000 1.157 21 P CA 1.739 64.832 63.100 -0.011 0.000 0.880 21 P CB -0.149 31.547 31.700 -0.008 0.000 0.791 22 E N -0.881 119.309 120.200 -0.016 0.000 2.160 22 E HA -0.174 4.202 4.350 0.043 0.000 0.195 22 E C 2.088 178.673 176.600 -0.025 0.000 0.991 22 E CA 1.158 57.547 56.400 -0.017 0.000 0.810 22 E CB -0.536 29.170 29.700 0.009 0.000 0.742 22 E HN 0.238 nan 8.360 nan 0.000 0.466 23 R N -0.373 120.123 120.500 -0.006 0.000 2.156 23 R HA 0.188 4.554 4.340 0.043 0.000 0.207 23 R C 2.313 178.593 176.300 -0.033 0.000 1.040 23 R CA 0.645 56.753 56.100 0.013 0.000 1.013 23 R CB 0.119 30.449 30.300 0.050 0.000 0.931 23 R HN 0.016 nan 8.270 nan 0.000 0.465 24 R N 0.755 121.231 120.500 -0.039 0.000 2.075 24 R HA 0.011 4.377 4.340 0.043 0.000 0.220 24 R C 1.617 177.875 176.300 -0.070 0.000 1.118 24 R CA 1.122 57.199 56.100 -0.040 0.000 0.986 24 R CB 0.170 30.461 30.300 -0.016 0.000 0.884 24 R HN -0.041 nan 8.270 nan 0.000 0.439 25 K N 0.228 120.578 120.400 -0.083 0.000 2.009 25 K HA -0.099 4.247 4.320 0.043 0.000 0.210 25 K C -0.956 175.551 176.600 -0.156 0.000 1.049 25 K CA 1.853 58.084 56.287 -0.092 0.000 0.929 25 K CB -0.810 31.644 32.500 -0.077 0.000 0.714 25 K HN 0.245 nan 8.250 nan 0.000 0.440 26 P HA -0.147 nan 4.420 nan 0.000 0.218 26 P C 0.738 177.789 177.300 -0.415 0.000 1.148 26 P CA 1.365 64.178 63.100 -0.478 0.000 0.822 26 P CB 0.041 31.051 31.700 -1.150 0.000 0.784 27 R N -0.283 120.030 120.500 -0.312 0.000 2.075 27 R HA -0.030 4.336 4.340 0.043 0.000 0.226 27 R C 2.261 178.594 176.300 0.056 0.000 1.114 27 R CA 1.011 56.998 56.100 -0.188 0.000 0.972 27 R CB -0.589 29.715 30.300 0.007 0.000 0.869 27 R HN 0.284 nan 8.270 nan 0.000 0.437 28 E N 0.957 121.169 120.200 0.020 0.000 2.058 28 E HA -0.228 4.149 4.350 0.043 0.000 0.194 28 E C 1.889 178.518 176.600 0.049 0.000 0.997 28 E CA 1.365 57.795 56.400 0.050 0.000 0.801 28 E CB 0.058 29.768 29.700 0.018 0.000 0.746 28 E HN 0.330 nan 8.360 nan 0.000 0.450 29 E N -0.252 119.946 120.200 -0.004 0.000 2.058 29 E HA -0.167 4.209 4.350 0.043 0.000 0.194 29 E C 2.060 178.700 176.600 0.066 0.000 0.997 29 E CA 1.115 57.520 56.400 0.008 0.000 0.801 29 E CB -0.294 29.377 29.700 -0.049 0.000 0.746 29 E HN 0.335 nan 8.360 nan 0.000 0.450 30 G N 1.062 109.889 108.800 0.045 0.000 2.553 30 G HA2 -0.302 3.684 3.960 0.043 0.000 0.218 30 G HA3 -0.302 3.684 3.960 0.043 0.000 0.218 30 G C 1.512 176.586 174.900 0.290 0.000 1.195 30 G CA 1.021 46.218 45.100 0.161 0.000 0.779 30 G HN 0.150 nan 8.290 nan 0.000 0.577 31 L N -0.004 121.398 121.223 0.298 0.000 2.013 31 L HA -0.152 4.214 4.340 0.043 0.000 0.212 31 L C 3.298 180.251 176.870 0.137 0.000 1.073 31 L CA 1.472 56.439 54.840 0.211 0.000 0.753 31 L CB -0.436 41.725 42.059 0.170 0.000 0.890 31 L HN 0.209 nan 8.230 nan 0.000 0.432 32 R N -0.846 119.730 120.500 0.127 0.000 2.062 32 R HA -0.201 4.165 4.340 0.043 0.000 0.231 32 R C 2.256 178.620 176.300 0.107 0.000 1.136 32 R CA 1.732 57.891 56.100 0.098 0.000 0.948 32 R CB -0.999 29.351 30.300 0.084 0.000 0.845 32 R HN 0.403 nan 8.270 nan 0.000 0.430 33 H N 0.667 119.764 119.070 0.046 0.000 2.319 33 H HA -0.137 4.445 4.556 0.043 0.000 0.297 33 H C 2.004 177.352 175.328 0.033 0.000 1.097 33 H CA 2.133 58.203 56.048 0.036 0.000 1.285 33 H CB -0.272 29.512 29.762 0.037 0.000 1.368 33 H HN 0.171 nan 8.280 nan 0.000 0.495 34 C N -0.446 118.859 119.300 0.008 0.000 2.450 34 C HA 0.023 4.509 4.460 0.043 0.000 0.279 34 C C 2.829 177.773 174.990 -0.076 0.000 1.335 34 C CA 0.587 59.568 59.018 -0.061 0.000 1.749 34 C CB -1.081 26.694 27.740 0.059 0.000 1.963 34 C HN 0.610 nan 8.230 nan 0.000 0.501 35 L N 0.946 122.154 121.223 -0.026 0.000 2.072 35 L HA -0.130 4.236 4.340 0.043 0.000 0.205 35 L C 2.627 179.468 176.870 -0.049 0.000 1.079 35 L CA 1.790 56.617 54.840 -0.022 0.000 0.752 35 L CB -0.841 41.232 42.059 0.023 0.000 0.906 35 L HN 0.378 nan 8.230 nan 0.000 0.436 36 Q N -0.358 119.409 119.800 -0.055 0.000 2.077 36 Q HA -0.260 4.106 4.340 0.043 0.000 0.206 36 Q C 2.239 178.167 176.000 -0.120 0.000 0.989 36 Q CA 2.585 58.348 55.803 -0.067 0.000 0.853 36 Q CB -0.256 28.447 28.738 -0.058 0.000 0.907 36 Q HN 0.644 nan 8.270 nan 0.000 0.418 37 I N -0.096 120.366 120.570 -0.180 0.000 2.226 37 I HA -0.195 4.001 4.170 0.043 0.000 0.245 37 I C 2.291 178.308 176.117 -0.166 0.000 1.100 37 I CA 1.121 62.312 61.300 -0.182 0.000 1.374 37 I CB -0.506 37.358 38.000 -0.227 0.000 1.057 37 I HN 0.361 nan 8.210 nan 0.000 0.413 38 G N 0.230 108.935 108.800 -0.160 0.000 2.418 38 G HA2 -0.179 3.807 3.960 0.043 0.000 0.217 38 G HA3 -0.179 3.807 3.960 0.043 0.000 0.217 38 G C 1.717 176.435 174.900 -0.303 0.000 1.158 38 G CA 0.863 45.851 45.100 -0.188 0.000 0.771 38 G HN 0.230 nan 8.290 nan 0.000 0.545 39 V N 0.733 120.477 119.914 -0.282 0.000 2.261 39 V HA -0.135 4.012 4.120 0.043 0.000 0.246 39 V C 2.843 178.706 176.094 -0.386 0.000 1.047 39 V CA 2.010 64.059 62.300 -0.419 0.000 1.015 39 V CB -0.339 31.422 31.823 -0.103 0.000 0.642 39 V HN 0.284 nan 8.190 nan 0.000 0.446 40 E N 0.235 120.309 120.200 -0.209 0.000 2.118 40 E HA -0.211 4.165 4.350 0.043 0.000 0.195 40 E C 2.286 178.772 176.600 -0.191 0.000 0.992 40 E CA 1.594 57.903 56.400 -0.153 0.000 0.804 40 E CB -0.492 29.150 29.700 -0.098 0.000 0.741 40 E HN 0.596 nan 8.360 nan 0.000 0.458 41 A N 0.784 123.469 122.820 -0.226 0.000 1.897 41 A HA -0.075 4.271 4.320 0.043 0.000 0.215 41 A C 2.392 179.817 177.584 -0.265 0.000 1.181 41 A CA 0.827 52.745 52.037 -0.199 0.000 0.620 41 A CB -0.615 18.283 19.000 -0.171 0.000 0.821 41 A HN 0.174 nan 8.150 nan 0.000 0.443 42 L N -0.568 120.383 121.223 -0.453 0.000 2.083 42 L HA -0.191 4.175 4.340 0.043 0.000 0.209 42 L C 2.571 179.123 176.870 -0.531 0.000 1.083 42 L CA 1.564 56.019 54.840 -0.642 0.000 0.752 42 L CB -0.399 40.910 42.059 -1.250 0.000 0.899 42 L HN 0.334 nan 8.230 nan 0.000 0.433 43 K N 0.144 120.284 120.400 -0.434 0.000 2.032 43 K HA -0.137 4.209 4.320 0.043 0.000 0.209 43 K C 1.893 178.468 176.600 -0.040 0.000 1.048 43 K CA 1.463 57.705 56.287 -0.075 0.000 0.927 43 K CB -0.232 32.273 32.500 0.008 0.000 0.712 43 K HN 0.285 nan 8.250 nan 0.000 0.441 44 A N 0.790 123.558 122.820 -0.086 0.000 2.252 44 A HA -0.068 4.278 4.320 0.043 0.000 0.207 44 A C 0.106 177.660 177.584 -0.051 0.000 1.194 44 A CA 0.346 52.352 52.037 -0.051 0.000 0.809 44 A CB -0.209 18.758 19.000 -0.055 0.000 0.814 44 A HN 0.389 nan 8.150 nan 0.000 0.482 45 Q N -0.933 118.825 119.800 -0.070 0.000 2.494 45 Q HA -0.186 4.180 4.340 0.043 0.000 0.272 45 Q C -0.661 175.310 176.000 -0.047 0.000 1.145 45 Q CA 0.988 56.765 55.803 -0.042 0.000 0.943 45 Q CB -1.506 27.235 28.738 0.005 0.000 1.338 45 Q HN 0.776 nan 8.270 nan 0.000 0.492 46 K N 1.218 121.573 120.400 -0.075 0.000 2.414 46 K HA 0.157 4.503 4.320 0.043 0.000 0.272 46 K C -2.242 174.326 176.600 -0.055 0.000 0.993 46 K CA -1.210 55.040 56.287 -0.062 0.000 0.964 46 K CB 0.090 32.544 32.500 -0.076 0.000 0.925 46 K HN -0.080 nan 8.250 nan 0.000 0.487 47 P HA 0.002 nan 4.420 nan 0.000 0.264 47 P C -2.107 175.173 177.300 -0.033 0.000 1.193 47 P CA -1.041 62.045 63.100 -0.024 0.000 0.763 47 P CB 0.230 31.921 31.700 -0.015 0.000 0.810 48 P HA -0.237 nan 4.420 nan 0.000 0.218 48 P C 1.445 178.730 177.300 -0.026 0.000 1.154 48 P CA 1.080 64.164 63.100 -0.027 0.000 0.872 48 P CB -0.166 31.534 31.700 -0.002 0.000 0.790 49 L N -0.322 120.891 121.223 -0.017 0.000 2.046 49 L HA -0.184 4.182 4.340 0.043 0.000 0.208 49 L C 1.610 178.466 176.870 -0.022 0.000 1.077 49 L CA 2.093 56.923 54.840 -0.015 0.000 0.747 49 L CB -1.262 40.792 42.059 -0.008 0.000 0.896 49 L HN -0.129 nan 8.230 nan 0.000 0.432 50 D N -0.787 119.597 120.400 -0.026 0.000 2.117 50 D HA -0.161 4.505 4.640 0.043 0.000 0.197 50 D C 2.339 178.612 176.300 -0.045 0.000 0.987 50 D CA 1.646 55.627 54.000 -0.031 0.000 0.829 50 D CB -0.328 40.452 40.800 -0.032 0.000 0.961 50 D HN 0.297 nan 8.370 nan 0.000 0.460 51 V N 1.262 121.141 119.914 -0.059 0.000 2.295 51 V HA -0.217 3.929 4.120 0.043 0.000 0.246 51 V C 2.769 178.823 176.094 -0.067 0.000 1.049 51 V CA 1.738 63.990 62.300 -0.080 0.000 1.024 51 V CB -0.742 31.015 31.823 -0.108 0.000 0.648 51 V HN 0.187 nan 8.190 nan 0.000 0.447 52 V N -1.034 118.849 119.914 -0.051 0.000 2.515 52 V HA -0.224 3.922 4.120 0.043 0.000 0.250 52 V C 2.232 178.301 176.094 -0.043 0.000 1.058 52 V CA 2.329 64.602 62.300 -0.046 0.000 1.064 52 V CB -0.757 31.046 31.823 -0.034 0.000 0.675 52 V HN 0.661 nan 8.190 nan 0.000 0.461 53 E N 0.283 120.462 120.200 -0.034 0.000 2.150 53 E HA -0.203 4.173 4.350 0.043 0.000 0.193 53 E C 2.079 178.662 176.600 -0.028 0.000 0.985 53 E CA 1.435 57.820 56.400 -0.026 0.000 0.814 53 E CB -0.088 29.602 29.700 -0.017 0.000 0.752 53 E HN 0.622 nan 8.360 nan 0.000 0.466 54 L N 0.362 121.563 121.223 -0.037 0.000 2.056 54 L HA -0.101 4.265 4.340 0.043 0.000 0.207 54 L C 2.153 178.999 176.870 -0.040 0.000 1.078 54 L CA 1.266 56.083 54.840 -0.039 0.000 0.749 54 L CB -0.289 41.737 42.059 -0.055 0.000 0.901 54 L HN 0.003 nan 8.230 nan 0.000 0.433 55 V N -1.341 118.542 119.914 -0.052 0.000 2.488 55 V HA -0.175 3.971 4.120 0.043 0.000 0.246 55 V C 2.433 178.505 176.094 -0.037 0.000 1.046 55 V CA 1.383 63.651 62.300 -0.053 0.000 1.053 55 V CB 0.012 31.793 31.823 -0.070 0.000 0.679 55 V HN 0.316 nan 8.190 nan 0.000 0.458 56 V N -0.091 119.797 119.914 -0.044 0.000 2.427 56 V HA -0.208 3.938 4.120 0.043 0.000 0.248 56 V C 2.551 178.640 176.094 -0.008 0.000 1.051 56 V CA 1.763 64.038 62.300 -0.042 0.000 1.048 56 V CB -0.760 31.031 31.823 -0.055 0.000 0.666 56 V HN 0.473 nan 8.190 nan 0.000 0.456 57 R N -0.128 120.371 120.500 -0.002 0.000 2.117 57 R HA -0.171 4.195 4.340 0.043 0.000 0.243 57 R C 2.288 178.613 176.300 0.041 0.000 1.143 57 R CA 1.514 57.624 56.100 0.016 0.000 0.968 57 R CB -0.239 30.067 30.300 0.010 0.000 0.863 57 R HN 0.530 nan 8.270 nan 0.000 0.444 58 E N 0.567 120.795 120.200 0.046 0.000 2.112 58 E HA -0.096 4.280 4.350 0.043 0.000 0.190 58 E C 2.156 178.837 176.600 0.136 0.000 0.979 58 E CA 0.774 57.232 56.400 0.096 0.000 0.814 58 E CB -0.022 29.730 29.700 0.087 0.000 0.762 58 E HN 0.346 nan 8.360 nan 0.000 0.460 59 L N 0.888 122.175 121.223 0.106 0.000 2.056 59 L HA -0.166 4.200 4.340 0.043 0.000 0.207 59 L C 2.380 179.356 176.870 0.176 0.000 1.078 59 L CA 1.166 56.102 54.840 0.160 0.000 0.749 59 L CB -0.350 41.717 42.059 0.014 0.000 0.901 59 L HN 0.074 nan 8.230 nan 0.000 0.433 60 E N 0.153 120.409 120.200 0.092 0.000 2.118 60 E HA -0.213 4.163 4.350 0.043 0.000 0.195 60 E C 1.602 178.253 176.600 0.085 0.000 0.992 60 E CA 1.194 57.641 56.400 0.077 0.000 0.804 60 E CB -0.063 29.662 29.700 0.042 0.000 0.741 60 E HN 0.458 nan 8.360 nan 0.000 0.458 61 N N 0.242 118.995 118.700 0.089 0.000 2.515 61 N HA -0.026 4.740 4.740 0.043 0.000 0.185 61 N C -0.029 175.518 175.510 0.062 0.000 1.109 61 N CA 0.428 53.521 53.050 0.071 0.000 0.903 61 N CB 0.219 38.750 38.487 0.074 0.000 0.969 61 N HN 0.079 nan 8.380 nan 0.000 0.450 62 I N 2.756 123.390 120.570 0.107 0.000 2.421 62 I HA -0.027 4.169 4.170 0.043 0.000 0.291 62 I C 1.543 177.652 176.117 -0.013 0.000 1.089 62 I CA -0.200 61.133 61.300 0.056 0.000 1.354 62 I CB 0.362 38.411 38.000 0.081 0.000 1.413 62 I HN 0.150 nan 8.210 nan 0.000 0.513 63 E N 6.198 126.339 120.200 -0.098 0.000 2.333 63 E HA -0.207 4.169 4.350 0.043 0.000 0.198 63 E C 0.794 177.181 176.600 -0.356 0.000 1.007 63 E CA 1.304 57.556 56.400 -0.247 0.000 0.845 63 E CB -0.238 29.255 29.700 -0.344 0.000 0.766 63 E HN 0.626 nan 8.360 nan 0.000 0.507 64 H N -0.694 118.249 119.070 -0.213 0.000 2.526 64 H HA 0.205 4.787 4.556 0.043 0.000 0.274 64 H C -0.291 174.927 175.328 -0.182 0.000 0.999 64 H CA 0.059 55.963 56.048 -0.240 0.000 1.157 64 H CB 0.026 29.577 29.762 -0.352 0.000 1.407 64 H HN 0.016 nan 8.280 nan 0.000 0.568 65 F N 1.130 121.145 119.950 0.108 0.000 2.520 65 F HA 0.167 4.721 4.527 0.046 0.000 0.322 65 F C 0.751 176.554 175.800 0.006 0.000 1.103 65 F CA -1.998 56.052 58.000 0.085 0.000 0.926 65 F CB 1.126 40.183 39.000 0.095 0.000 1.154 65 F HN -0.086 nan 8.300 nan 0.000 0.453 66 N N 2.432 121.237 118.700 0.175 0.000 2.968 66 N HA 0.521 5.287 4.740 0.043 0.000 0.271 66 N C -1.283 174.253 175.510 0.043 0.000 1.174 66 N CA 0.161 53.235 53.050 0.040 0.000 1.096 66 N CB -0.098 38.355 38.487 -0.058 0.000 1.403 66 N HN 0.721 nan 8.380 nan 0.000 0.522 67 A N 0.634 123.488 122.820 0.056 0.000 2.594 67 A HA 0.670 5.016 4.320 0.043 0.000 0.296 67 A C 0.663 178.268 177.584 0.036 0.000 1.056 67 A CA -0.340 51.718 52.037 0.036 0.000 0.693 67 A CB 0.498 19.519 19.000 0.035 0.000 1.278 67 A HN 0.883 nan 8.150 nan 0.000 0.408 68 G N 0.419 109.231 108.800 0.021 0.000 2.594 68 G HA2 -0.109 3.877 3.960 0.043 0.000 0.297 68 G HA3 -0.109 3.877 3.960 0.043 0.000 0.297 68 G C 0.616 175.526 174.900 0.016 0.000 1.273 68 G CA 0.338 45.452 45.100 0.023 0.000 0.974 68 G HN 2.172 nan 8.290 nan 0.000 0.552 69 I N 2.315 122.894 120.570 0.017 0.000 2.752 69 I HA 0.338 4.534 4.170 0.043 0.000 0.286 69 I C 1.499 177.590 176.117 -0.043 0.000 1.180 69 I CA 2.043 63.329 61.300 -0.023 0.000 1.404 69 I CB -0.372 37.601 38.000 -0.046 0.000 1.389 69 I HN 2.226 nan 8.210 nan 0.000 0.549 70 G N 3.582 112.345 108.800 -0.062 0.000 2.138 70 G HA2 -0.212 3.774 3.960 0.043 0.000 0.193 70 G HA3 -0.212 3.774 3.960 0.043 0.000 0.193 70 G C 0.205 175.085 174.900 -0.033 0.000 0.998 70 G CA 0.006 45.066 45.100 -0.067 0.000 0.668 70 G HN 0.646 nan 8.290 nan 0.000 0.516 71 S N 0.387 116.073 115.700 -0.023 0.000 2.549 71 S HA 0.498 4.994 4.470 0.043 0.000 0.279 71 S C 1.252 175.835 174.600 -0.027 0.000 1.321 71 S CA -0.049 58.141 58.200 -0.017 0.000 1.054 71 S CB 1.608 64.803 63.200 -0.009 0.000 0.899 71 S HN 1.577 nan 8.310 nan 0.000 0.497 72 V N 2.745 122.639 119.914 -0.033 0.000 3.432 72 V HA 0.339 4.485 4.120 0.043 0.000 0.304 72 V C 0.014 176.097 176.094 -0.019 0.000 1.107 72 V CA -0.348 61.930 62.300 -0.035 0.000 1.153 72 V CB -0.224 31.572 31.823 -0.046 0.000 1.072 72 V HN 0.677 nan 8.190 nan 0.000 0.485 73 L N 1.775 122.989 121.223 -0.014 0.000 2.334 73 L HA 0.536 4.902 4.340 0.043 0.000 0.273 73 L C 0.814 177.688 176.870 0.006 0.000 1.013 73 L CA -0.440 54.398 54.840 -0.003 0.000 0.816 73 L CB 1.961 44.017 42.059 -0.005 0.000 1.278 73 L HN 1.051 nan 8.230 nan 0.000 0.431 74 T N -2.519 112.045 114.554 0.017 0.000 2.748 74 T HA -0.048 4.328 4.350 0.043 0.000 0.304 74 T C 1.124 175.834 174.700 0.017 0.000 1.041 74 T CA -0.207 61.908 62.100 0.024 0.000 1.033 74 T CB 0.516 69.407 68.868 0.040 0.000 0.995 74 T HN 0.755 nan 8.240 nan 0.000 0.536 75 N N 0.312 119.022 118.700 0.017 0.000 2.258 75 N HA -0.163 4.603 4.740 0.043 0.000 0.187 75 N C 1.401 176.918 175.510 0.012 0.000 1.012 75 N CA 1.378 54.435 53.050 0.012 0.000 0.870 75 N CB -0.307 38.186 38.487 0.011 0.000 0.977 75 N HN 0.622 nan 8.380 nan 0.000 0.434 76 S N -0.732 114.977 115.700 0.016 0.000 2.593 76 S HA 0.200 4.696 4.470 0.043 0.000 0.217 76 S C 1.108 175.716 174.600 0.014 0.000 0.966 76 S CA 0.500 58.709 58.200 0.015 0.000 0.914 76 S CB 0.233 63.445 63.200 0.020 0.000 0.776 76 S HN 0.650 nan 8.310 nan 0.000 0.523 77 G N 2.414 111.221 108.800 0.012 0.000 2.143 77 G HA2 -0.280 3.706 3.960 0.043 0.000 0.248 77 G HA3 -0.280 3.706 3.960 0.043 0.000 0.248 77 G C 0.268 175.175 174.900 0.012 0.000 0.991 77 G CA 0.573 45.678 45.100 0.009 0.000 0.689 77 G HN 0.697 nan 8.290 nan 0.000 0.522 78 T N -2.802 111.764 114.554 0.019 0.000 2.923 78 T HA 0.752 5.129 4.350 0.043 0.000 0.281 78 T C 0.026 174.740 174.700 0.023 0.000 0.995 78 T CA -0.360 61.754 62.100 0.024 0.000 0.985 78 T CB 2.645 71.536 68.868 0.038 0.000 1.114 78 T HN 0.815 nan 8.240 nan 0.000 0.548 79 V N 1.427 121.354 119.914 0.022 0.000 2.435 79 V HA 0.514 4.660 4.120 0.043 0.000 0.290 79 V C -0.275 175.825 176.094 0.011 0.000 1.030 79 V CA -0.677 61.631 62.300 0.013 0.000 0.881 79 V CB 1.087 32.913 31.823 0.005 0.000 0.983 79 V HN 0.984 nan 8.190 nan 0.000 0.445 80 E N 5.158 125.359 120.200 0.003 0.000 2.373 80 E HA 0.473 4.849 4.350 0.043 0.000 0.251 80 E C -1.196 175.374 176.600 -0.049 0.000 0.923 80 E CA -0.373 56.007 56.400 -0.033 0.000 0.798 80 E CB 1.950 31.670 29.700 0.034 0.000 1.303 80 E HN 0.624 nan 8.360 nan 0.000 0.412 81 M N 2.423 121.978 119.600 -0.074 0.000 2.367 81 M HA 0.355 4.862 4.480 0.043 0.000 0.339 81 M C -0.029 176.232 176.300 -0.064 0.000 1.177 81 M CA -0.295 54.975 55.300 -0.049 0.000 1.068 81 M CB 1.328 33.909 32.600 -0.031 0.000 1.602 81 M HN 0.362 nan 8.290 nan 0.000 0.457 82 E N 1.098 121.280 120.200 -0.029 0.000 2.393 82 E HA 0.914 5.290 4.350 0.043 0.000 0.273 82 E C -1.760 174.831 176.600 -0.015 0.000 0.918 82 E CA -1.353 55.039 56.400 -0.014 0.000 0.773 82 E CB 2.343 32.052 29.700 0.015 0.000 1.275 82 E HN 0.719 nan 8.360 nan 0.000 0.451 83 A N 0.793 123.598 122.820 -0.025 0.000 2.605 83 A HA 0.681 5.027 4.320 0.043 0.000 0.294 83 A C -1.180 176.362 177.584 -0.068 0.000 1.062 83 A CA -0.265 51.751 52.037 -0.034 0.000 0.682 83 A CB 1.780 20.771 19.000 -0.015 0.000 1.278 83 A HN 0.923 nan 8.150 nan 0.000 0.410 84 S N 0.468 116.126 115.700 -0.070 0.000 2.588 84 S HA 0.862 5.358 4.470 0.043 0.000 0.275 84 S C -0.930 173.641 174.600 -0.050 0.000 1.130 84 S CA -0.474 57.673 58.200 -0.088 0.000 0.855 84 S CB 1.496 64.614 63.200 -0.136 0.000 1.116 84 S HN 1.993 nan 8.310 nan 0.000 0.472 85 I N 1.492 122.037 120.570 -0.041 0.000 2.802 85 I HA 0.734 4.930 4.170 0.043 0.000 0.298 85 I C -1.767 174.337 176.117 -0.021 0.000 1.176 85 I CA -1.145 60.140 61.300 -0.024 0.000 1.025 85 I CB 2.128 40.121 38.000 -0.013 0.000 1.243 85 I HN 0.987 nan 8.210 nan 0.000 0.424 86 M N 6.563 126.154 119.600 -0.015 0.000 2.224 86 M HA 0.332 4.838 4.480 0.043 0.000 0.281 86 M C -1.930 174.367 176.300 -0.005 0.000 1.025 86 M CA -0.579 54.715 55.300 -0.010 0.000 0.954 86 M CB 1.478 34.070 32.600 -0.012 0.000 1.639 86 M HN 0.532 nan 8.290 nan 0.000 0.461 87 D N 3.161 123.560 120.400 -0.002 0.000 2.336 87 D HA 0.242 4.908 4.640 0.043 0.000 0.249 87 D C 0.963 177.265 176.300 0.003 0.000 1.213 87 D CA 0.399 54.399 54.000 0.001 0.000 0.870 87 D CB 1.499 42.300 40.800 0.002 0.000 1.076 87 D HN 0.889 nan 8.370 nan 0.000 0.483 88 G N 3.925 112.728 108.800 0.004 0.000 2.598 88 G HA2 -0.258 3.728 3.960 0.043 0.000 0.215 88 G HA3 -0.258 3.728 3.960 0.043 0.000 0.215 88 G C 1.429 176.333 174.900 0.007 0.000 1.131 88 G CA 0.039 45.142 45.100 0.006 0.000 0.785 88 G HN 0.451 nan 8.290 nan 0.000 0.539 89 N N 0.553 119.257 118.700 0.007 0.000 2.333 89 N HA -0.072 4.694 4.740 0.043 0.000 0.178 89 N C 2.177 177.690 175.510 0.006 0.000 1.018 89 N CA 1.824 54.879 53.050 0.007 0.000 0.882 89 N CB 0.041 38.532 38.487 0.008 0.000 0.984 89 N HN 0.257 nan 8.380 nan 0.000 0.434 90 T N -3.578 110.979 114.554 0.005 0.000 3.003 90 T HA 0.240 4.616 4.350 0.043 0.000 0.261 90 T C 0.634 175.337 174.700 0.004 0.000 1.003 90 T CA -0.076 62.027 62.100 0.004 0.000 0.917 90 T CB 0.283 69.154 68.868 0.004 0.000 1.084 90 T HN -0.009 nan 8.240 nan 0.000 0.522 91 M N -0.505 119.097 119.600 0.004 0.000 2.907 91 M HA -0.131 4.375 4.480 0.043 0.000 0.186 91 M C -0.373 175.929 176.300 0.003 0.000 0.631 91 M CA 0.786 56.088 55.300 0.003 0.000 0.700 91 M CB -2.104 30.498 32.600 0.004 0.000 2.523 91 M HN 0.339 nan 8.290 nan 0.000 0.323 92 K N 1.384 121.785 120.400 0.003 0.000 2.355 92 K HA 0.461 4.807 4.320 0.043 0.000 0.270 92 K C 0.528 177.129 176.600 0.002 0.000 1.003 92 K CA 0.342 56.632 56.287 0.004 0.000 0.957 92 K CB 1.222 33.725 32.500 0.005 0.000 0.939 92 K HN 0.645 nan 8.250 nan 0.000 0.482 93 C N -1.585 117.716 119.300 0.002 0.000 3.288 93 C HA 0.898 5.384 4.460 0.043 0.000 0.318 93 C C -0.026 174.964 174.990 0.001 0.000 1.356 93 C CA -1.120 57.896 59.018 -0.004 0.000 1.359 93 C CB 1.286 29.016 27.740 -0.016 0.000 1.688 93 C HN 0.799 nan 8.230 nan 0.000 0.467 94 G N -0.354 108.440 108.800 -0.009 0.000 2.719 94 G HA2 0.964 4.950 3.960 0.043 0.000 0.298 94 G HA3 0.964 4.950 3.960 0.043 0.000 0.298 94 G C -1.167 173.715 174.900 -0.030 0.000 1.411 94 G CA 0.043 45.145 45.100 0.004 0.000 0.991 94 G HN 1.967 nan 8.290 nan 0.000 0.509 95 A N 0.124 122.929 122.820 -0.025 0.000 2.587 95 A HA 0.977 5.323 4.320 0.043 0.000 0.293 95 A C -0.690 176.939 177.584 0.075 0.000 1.087 95 A CA -0.272 51.697 52.037 -0.113 0.000 0.692 95 A CB 1.811 20.528 19.000 -0.472 0.000 1.291 95 A HN 2.239 nan 8.150 nan 0.000 0.407 96 V N -2.159 117.802 119.914 0.078 0.000 3.147 96 V HA 0.987 5.133 4.120 0.043 0.000 0.306 96 V C -0.355 175.871 176.094 0.221 0.000 1.209 96 V CA -0.581 61.845 62.300 0.209 0.000 1.023 96 V CB 1.388 33.275 31.823 0.108 0.000 1.059 96 V HN 1.190 nan 8.190 nan 0.000 0.435 97 S N -0.224 115.566 115.700 0.149 0.000 2.570 97 S HA 0.805 5.301 4.470 0.043 0.000 0.270 97 S C 0.428 174.737 174.600 -0.486 0.000 1.149 97 S CA 0.270 58.447 58.200 -0.037 0.000 0.837 97 S CB 1.536 64.842 63.200 0.176 0.000 1.124 97 S HN 2.682 nan 8.310 nan 0.000 0.465 98 G N 0.986 109.306 108.800 -0.800 0.000 2.176 98 G HA2 -0.192 3.794 3.960 0.043 0.000 0.252 98 G HA3 -0.192 3.794 3.960 0.043 0.000 0.252 98 G C -0.488 174.035 174.900 -0.628 0.000 1.024 98 G CA -0.184 44.027 45.100 -1.482 0.000 0.755 98 G HN 0.423 nan 8.290 nan 0.000 0.507 99 L N 1.015 122.052 121.223 -0.310 0.000 2.367 99 L HA 0.563 4.929 4.340 0.043 0.000 0.275 99 L C 1.594 178.409 176.870 -0.092 0.000 1.129 99 L CA 0.871 55.626 54.840 -0.142 0.000 0.839 99 L CB 1.483 43.496 42.059 -0.077 0.000 1.133 99 L HN 0.426 nan 8.230 nan 0.000 0.453 100 S N -1.156 114.516 115.700 -0.047 0.000 2.549 100 S HA 0.030 4.526 4.470 0.043 0.000 0.225 100 S C 1.013 175.613 174.600 -0.000 0.000 1.039 100 S CA 0.404 58.596 58.200 -0.013 0.000 0.942 100 S CB 0.204 63.408 63.200 0.007 0.000 0.881 100 S HN 0.684 nan 8.310 nan 0.000 0.503 101 T N -0.964 113.588 114.554 -0.003 0.000 3.058 101 T HA 0.386 4.762 4.350 0.043 0.000 0.278 101 T C 0.127 174.826 174.700 -0.002 0.000 0.974 101 T CA -0.152 61.949 62.100 0.002 0.000 0.893 101 T CB -0.004 68.863 68.868 -0.002 0.000 1.138 101 T HN 0.087 nan 8.240 nan 0.000 0.529 102 V N 3.351 123.262 119.914 -0.005 0.000 2.470 102 V HA 0.226 4.372 4.120 0.043 0.000 0.276 102 V C 1.531 177.628 176.094 0.004 0.000 1.040 102 V CA -0.415 61.881 62.300 -0.006 0.000 1.008 102 V CB 0.877 32.696 31.823 -0.006 0.000 0.990 102 V HN 0.329 nan 8.190 nan 0.000 0.477 103 L N 5.264 126.489 121.223 0.004 0.000 2.056 103 L HA 0.042 4.408 4.340 0.043 0.000 0.207 103 L C 0.950 177.833 176.870 0.022 0.000 1.078 103 L CA 1.780 56.633 54.840 0.021 0.000 0.749 103 L CB -0.272 41.795 42.059 0.014 0.000 0.901 103 L HN 0.770 nan 8.230 nan 0.000 0.433 104 N N -0.846 117.861 118.700 0.011 0.000 2.804 104 N HA 0.228 4.994 4.740 0.043 0.000 0.251 104 N C -2.193 173.323 175.510 0.009 0.000 1.250 104 N CA -1.028 52.029 53.050 0.012 0.000 0.820 104 N CB 1.297 39.790 38.487 0.010 0.000 1.156 104 N HN -0.040 nan 8.380 nan 0.000 0.512 105 P HA -0.212 nan 4.420 nan 0.000 0.216 105 P C 1.453 178.762 177.300 0.015 0.000 1.157 105 P CA 0.695 63.801 63.100 0.010 0.000 0.880 105 P CB 0.309 32.010 31.700 0.002 0.000 0.791 106 I N -0.717 119.857 120.570 0.007 0.000 2.248 106 I HA -0.249 3.947 4.170 0.043 0.000 0.248 106 I C 1.795 177.921 176.117 0.014 0.000 1.107 106 I CA 1.807 63.109 61.300 0.004 0.000 1.373 106 I CB -0.773 37.222 38.000 -0.008 0.000 1.055 106 I HN -0.164 nan 8.210 nan 0.000 0.418 107 S N -0.305 115.403 115.700 0.014 0.000 2.489 107 S HA -0.011 4.485 4.470 0.043 0.000 0.228 107 S C 1.693 176.314 174.600 0.035 0.000 0.995 107 S CA 0.717 58.927 58.200 0.016 0.000 0.934 107 S CB -0.260 62.941 63.200 0.003 0.000 0.771 107 S HN 0.427 nan 8.310 nan 0.000 0.522 108 L N 1.606 122.859 121.223 0.050 0.000 2.162 108 L HA 0.245 4.611 4.340 0.043 0.000 0.205 108 L C 2.305 179.272 176.870 0.162 0.000 1.086 108 L CA 1.201 56.105 54.840 0.108 0.000 0.778 108 L CB -0.869 41.254 42.059 0.107 0.000 0.928 108 L HN 0.224 nan 8.230 nan 0.000 0.446 109 A N -0.148 122.729 122.820 0.096 0.000 1.883 109 A HA -0.286 4.060 4.320 0.043 0.000 0.217 109 A C 2.411 180.042 177.584 0.079 0.000 1.186 109 A CA 1.952 54.034 52.037 0.076 0.000 0.624 109 A CB -0.610 18.404 19.000 0.024 0.000 0.822 109 A HN 0.443 nan 8.150 nan 0.000 0.444 110 R N 0.006 120.544 120.500 0.064 0.000 2.080 110 R HA -0.068 4.298 4.340 0.043 0.000 0.236 110 R C 1.946 178.307 176.300 0.101 0.000 1.137 110 R CA 1.990 58.126 56.100 0.058 0.000 0.943 110 R CB -1.026 29.295 30.300 0.036 0.000 0.846 110 R HN 0.487 nan 8.270 nan 0.000 0.431 111 L N -0.288 121.022 121.223 0.146 0.000 2.042 111 L HA -0.205 4.162 4.340 0.043 0.000 0.210 111 L C 2.355 179.445 176.870 0.366 0.000 1.076 111 L CA 1.398 56.373 54.840 0.225 0.000 0.749 111 L CB -0.434 41.718 42.059 0.155 0.000 0.893 111 L HN 0.101 nan 8.230 nan 0.000 0.432 112 V N -0.431 119.699 119.914 0.360 0.000 2.332 112 V HA -0.399 3.747 4.120 0.043 0.000 0.248 112 V C 2.405 178.515 176.094 0.027 0.000 1.055 112 V CA 2.190 64.519 62.300 0.048 0.000 1.038 112 V CB -0.443 31.372 31.823 -0.013 0.000 0.651 112 V HN 0.489 nan 8.190 nan 0.000 0.450 113 M N -0.078 119.557 119.600 0.059 0.000 2.065 113 M HA -0.230 4.276 4.480 0.043 0.000 0.259 113 M C 1.610 177.929 176.300 0.032 0.000 1.069 113 M CA 2.294 57.615 55.300 0.035 0.000 1.110 113 M CB -0.242 32.377 32.600 0.032 0.000 1.328 113 M HN 0.298 nan 8.290 nan 0.000 0.405 114 D N -0.366 120.068 120.400 0.057 0.000 2.367 114 D HA 0.063 4.729 4.640 0.043 0.000 0.207 114 D C 0.630 176.963 176.300 0.054 0.000 1.034 114 D CA 0.756 54.784 54.000 0.046 0.000 0.861 114 D CB 0.268 41.096 40.800 0.047 0.000 0.943 114 D HN 0.443 nan 8.370 nan 0.000 0.515 115 K N -0.119 120.335 120.400 0.089 0.000 2.706 115 K HA 0.230 4.576 4.320 0.043 0.000 0.203 115 K C -0.360 176.287 176.600 0.078 0.000 1.102 115 K CA -0.051 56.308 56.287 0.119 0.000 1.058 115 K CB 1.883 34.512 32.500 0.216 0.000 0.779 115 K HN -0.184 nan 8.250 nan 0.000 0.483 116 T N 1.436 115.975 114.554 -0.025 0.000 3.047 116 T HA 0.159 4.535 4.350 0.043 0.000 0.340 116 T C -2.643 171.952 174.700 -0.175 0.000 1.421 116 T CA -0.815 61.202 62.100 -0.139 0.000 1.090 116 T CB 2.151 70.868 68.868 -0.251 0.000 1.292 116 T HN -0.128 nan 8.240 nan 0.000 0.480 117 P HA 0.138 nan 4.420 nan 0.000 0.253 117 P C -0.121 176.979 177.300 -0.333 0.000 1.281 117 P CA 0.237 63.138 63.100 -0.332 0.000 0.792 117 P CB 0.104 31.576 31.700 -0.379 0.000 1.193 118 H N -1.014 118.022 119.070 -0.056 0.000 2.676 118 H HA 0.361 4.943 4.556 0.044 0.000 0.352 118 H C 1.307 176.617 175.328 -0.030 0.000 1.193 118 H CA -0.799 55.223 56.048 -0.045 0.000 1.243 118 H CB 1.869 31.587 29.762 -0.073 0.000 1.751 118 H HN -0.175 nan 8.280 nan 0.000 0.567 119 I N -0.670 119.993 120.570 0.157 0.000 3.039 119 I HA 0.037 4.233 4.170 0.043 0.000 0.270 119 I C -0.006 176.196 176.117 0.142 0.000 1.150 119 I CA 0.393 61.755 61.300 0.103 0.000 1.448 119 I CB 0.697 38.747 38.000 0.084 0.000 1.197 119 I HN 0.347 nan 8.210 nan 0.000 0.450 120 Y N 2.684 122.981 120.300 -0.005 0.000 2.331 120 Y HA 0.595 5.152 4.550 0.011 0.000 0.334 120 Y C -1.160 174.710 175.900 -0.050 0.000 0.960 120 Y CA -1.066 57.021 58.100 -0.022 0.000 1.130 120 Y CB 1.224 39.676 38.460 -0.012 0.000 1.164 120 Y HN -0.157 nan 8.280 nan 0.000 0.458 121 L N 5.401 126.746 121.223 0.204 0.000 2.341 121 L HA 0.942 5.308 4.340 0.043 0.000 0.267 121 L C -0.844 176.025 176.870 -0.002 0.000 1.009 121 L CA -0.990 53.841 54.840 -0.015 0.000 0.819 121 L CB 2.119 44.156 42.059 -0.036 0.000 1.323 121 L HN 0.685 nan 8.230 nan 0.000 0.425 122 A N 1.558 124.341 122.820 -0.063 0.000 2.549 122 A HA 0.838 5.184 4.320 0.043 0.000 0.297 122 A C -0.620 177.042 177.584 0.130 0.000 1.061 122 A CA -0.433 51.597 52.037 -0.012 0.000 0.690 122 A CB 0.930 19.909 19.000 -0.035 0.000 1.287 122 A HN 0.628 nan 8.150 nan 0.000 0.402 123 F N -0.748 119.196 119.950 -0.010 0.000 2.169 123 F HA -0.380 4.165 4.527 0.031 0.000 0.314 123 F C 2.169 177.973 175.800 0.006 0.000 0.318 123 F CA 2.046 60.045 58.000 -0.003 0.000 0.904 123 F CB -0.989 37.999 39.000 -0.020 0.000 4.078 123 F HN 0.757 nan 8.300 nan 0.000 0.173 124 Q N 1.024 120.959 119.800 0.224 0.000 2.061 124 Q HA -0.027 4.340 4.340 0.043 0.000 0.204 124 Q C 2.203 178.258 176.000 0.091 0.000 0.984 124 Q CA 2.394 58.269 55.803 0.120 0.000 0.846 124 Q CB -1.148 27.643 28.738 0.089 0.000 0.902 124 Q HN 0.703 nan 8.270 nan 0.000 0.421 125 G N -0.388 108.462 108.800 0.084 0.000 2.475 125 G HA2 -0.236 3.750 3.960 0.043 0.000 0.220 125 G HA3 -0.236 3.750 3.960 0.043 0.000 0.220 125 G C 1.365 176.324 174.900 0.097 0.000 1.125 125 G CA 1.116 46.258 45.100 0.069 0.000 0.755 125 G HN 0.545 nan 8.290 nan 0.000 0.565 126 A N -0.655 122.219 122.820 0.090 0.000 2.030 126 A HA 0.151 4.497 4.320 0.043 0.000 0.215 126 A C 2.306 179.972 177.584 0.137 0.000 1.164 126 A CA 1.052 53.164 52.037 0.126 0.000 0.697 126 A CB -0.091 18.952 19.000 0.072 0.000 0.827 126 A HN 0.310 nan 8.150 nan 0.000 0.457 127 Q N 0.203 120.052 119.800 0.082 0.000 2.172 127 Q HA -0.134 4.232 4.340 0.043 0.000 0.200 127 Q C 0.970 177.011 176.000 0.068 0.000 0.964 127 Q CA 1.314 57.152 55.803 0.058 0.000 0.855 127 Q CB -0.234 28.526 28.738 0.037 0.000 0.918 127 Q HN 0.589 nan 8.270 nan 0.000 0.444 128 D N 0.293 120.749 120.400 0.094 0.000 2.097 128 D HA -0.136 4.530 4.640 0.043 0.000 0.195 128 D C 1.600 177.980 176.300 0.133 0.000 0.989 128 D CA 0.708 54.765 54.000 0.095 0.000 0.827 128 D CB -0.455 40.404 40.800 0.098 0.000 0.966 128 D HN 0.185 nan 8.370 nan 0.000 0.456 129 F N 1.487 121.448 119.950 0.019 0.000 2.095 129 F HA -0.225 4.330 4.527 0.048 0.000 0.298 129 F C 2.245 178.054 175.800 0.015 0.000 1.104 129 F CA 1.594 59.608 58.000 0.022 0.000 1.232 129 F CB 0.061 39.081 39.000 0.032 0.000 0.987 129 F HN -0.057 nan 8.300 nan 0.000 0.475 130 A N 0.320 123.094 122.820 -0.077 0.000 1.865 130 A HA -0.293 4.053 4.320 0.043 0.000 0.217 130 A C 2.153 179.646 177.584 -0.151 0.000 1.191 130 A CA 2.138 54.078 52.037 -0.163 0.000 0.623 130 A CB -0.970 18.003 19.000 -0.044 0.000 0.826 130 A HN 0.485 nan 8.150 nan 0.000 0.444 131 K N -0.540 119.816 120.400 -0.074 0.000 2.020 131 K HA -0.263 4.083 4.320 0.043 0.000 0.212 131 K C 2.392 178.944 176.600 -0.079 0.000 1.050 131 K CA 1.965 58.218 56.287 -0.057 0.000 0.929 131 K CB -0.266 32.223 32.500 -0.018 0.000 0.714 131 K HN 0.605 nan 8.250 nan 0.000 0.443 132 Q N -0.144 119.608 119.800 -0.080 0.000 2.135 132 Q HA -0.230 4.136 4.340 0.043 0.000 0.204 132 Q C 1.661 177.570 176.000 -0.151 0.000 0.981 132 Q CA 1.541 57.296 55.803 -0.080 0.000 0.856 132 Q CB 0.093 28.822 28.738 -0.016 0.000 0.902 132 Q HN 0.440 nan 8.270 nan 0.000 0.425 133 Q N -1.234 118.395 119.800 -0.285 0.000 2.424 133 Q HA 0.063 4.429 4.340 0.043 0.000 0.204 133 Q C 0.967 176.857 176.000 -0.184 0.000 0.933 133 Q CA 0.882 56.503 55.803 -0.304 0.000 0.929 133 Q CB 0.779 29.186 28.738 -0.552 0.000 1.037 133 Q HN 0.644 nan 8.270 nan 0.000 0.511 134 G N 1.485 110.197 108.800 -0.147 0.000 2.143 134 G HA2 -0.279 3.707 3.960 0.043 0.000 0.248 134 G HA3 -0.279 3.707 3.960 0.043 0.000 0.248 134 G C 0.496 175.343 174.900 -0.088 0.000 0.991 134 G CA 0.405 45.447 45.100 -0.096 0.000 0.689 134 G HN 0.330 nan 8.290 nan 0.000 0.522 135 V N -2.587 117.264 119.914 -0.105 0.000 3.376 135 V HA 0.517 4.664 4.120 0.043 0.000 0.303 135 V C 0.745 176.805 176.094 -0.057 0.000 1.100 135 V CA -0.470 61.783 62.300 -0.077 0.000 1.126 135 V CB 0.829 32.605 31.823 -0.078 0.000 1.085 135 V HN 0.372 nan 8.190 nan 0.000 0.480 136 E N 1.675 121.849 120.200 -0.044 0.000 2.324 136 E HA 0.372 4.748 4.350 0.043 0.000 0.271 136 E C 0.128 176.704 176.600 -0.039 0.000 1.028 136 E CA 0.197 56.572 56.400 -0.042 0.000 0.890 136 E CB 0.798 30.477 29.700 -0.035 0.000 1.004 136 E HN 0.999 nan 8.360 nan 0.000 0.431 137 T N -0.837 113.691 114.554 -0.044 0.000 2.912 137 T HA 0.656 5.032 4.350 0.043 0.000 0.288 137 T C -0.135 174.532 174.700 -0.055 0.000 1.030 137 T CA -0.956 61.121 62.100 -0.038 0.000 1.020 137 T CB 1.454 70.303 68.868 -0.032 0.000 1.056 137 T HN 0.242 nan 8.240 nan 0.000 0.480 138 V N -1.221 118.664 119.914 -0.048 0.000 3.040 138 V HA 0.641 4.787 4.120 0.043 0.000 0.312 138 V C -0.472 175.604 176.094 -0.031 0.000 1.115 138 V CA -1.240 61.010 62.300 -0.083 0.000 0.998 138 V CB 1.730 33.470 31.823 -0.137 0.000 1.042 138 V HN 1.007 nan 8.190 nan 0.000 0.433 139 D N 1.764 122.145 120.400 -0.031 0.000 2.525 139 D HA 0.001 4.667 4.640 0.043 0.000 0.235 139 D C 1.351 177.678 176.300 0.045 0.000 1.137 139 D CA 1.339 55.344 54.000 0.009 0.000 0.868 139 D CB 1.785 42.593 40.800 0.013 0.000 1.180 139 D HN 0.759 nan 8.370 nan 0.000 0.465 140 S N 2.058 117.778 115.700 0.035 0.000 2.370 140 S HA -0.186 4.311 4.470 0.043 0.000 0.226 140 S C 2.004 176.633 174.600 0.049 0.000 1.033 140 S CA 1.622 59.845 58.200 0.038 0.000 1.011 140 S CB -0.100 63.115 63.200 0.025 0.000 0.852 140 S HN 0.590 nan 8.310 nan 0.000 0.457 141 S N 0.270 115.998 115.700 0.046 0.000 2.413 141 S HA -0.220 4.276 4.470 0.043 0.000 0.237 141 S C 1.691 176.323 174.600 0.053 0.000 1.044 141 S CA 1.385 59.609 58.200 0.039 0.000 1.024 141 S CB -0.736 62.486 63.200 0.036 0.000 0.829 141 S HN 0.677 nan 8.310 nan 0.000 0.475 142 H N 0.854 119.914 119.070 -0.016 0.000 2.491 142 H HA 0.094 4.675 4.556 0.043 0.000 0.290 142 H C 1.644 176.957 175.328 -0.024 0.000 1.050 142 H CA 0.901 56.938 56.048 -0.020 0.000 1.309 142 H CB -0.049 29.703 29.762 -0.017 0.000 1.392 142 H HN 0.368 nan 8.280 nan 0.000 0.554 143 L N 0.725 121.964 121.223 0.027 0.000 2.418 143 L HA 0.090 4.456 4.340 0.043 0.000 0.218 143 L C 0.750 177.585 176.870 -0.058 0.000 1.125 143 L CA 0.215 55.044 54.840 -0.019 0.000 0.835 143 L CB 0.175 42.245 42.059 0.017 0.000 0.953 143 L HN 0.089 nan 8.230 nan 0.000 0.454 144 I N 0.691 121.227 120.570 -0.055 0.000 2.395 144 I HA 0.109 4.305 4.170 0.043 0.000 0.289 144 I C 0.482 176.549 176.117 -0.083 0.000 1.023 144 I CA -0.164 61.103 61.300 -0.055 0.000 1.350 144 I CB 1.430 39.411 38.000 -0.031 0.000 1.409 144 I HN 0.075 nan 8.210 nan 0.000 0.507 145 T N 2.264 116.767 114.554 -0.085 0.000 2.855 145 T HA 0.517 4.893 4.350 0.043 0.000 0.281 145 T C 0.999 175.659 174.700 -0.067 0.000 1.007 145 T CA -0.429 61.612 62.100 -0.097 0.000 1.009 145 T CB 2.035 70.823 68.868 -0.134 0.000 0.983 145 T HN 0.636 nan 8.240 nan 0.000 0.455 146 A N 1.602 124.387 122.820 -0.060 0.000 1.915 146 A HA -0.236 4.110 4.320 0.043 0.000 0.220 146 A C 2.197 179.761 177.584 -0.032 0.000 1.198 146 A CA 2.484 54.497 52.037 -0.039 0.000 0.647 146 A CB -1.319 17.661 19.000 -0.034 0.000 0.825 146 A HN 1.085 nan 8.150 nan 0.000 0.456 147 E N -0.329 119.848 120.200 -0.038 0.000 2.070 147 E HA -0.276 4.100 4.350 0.043 0.000 0.197 147 E C 1.847 178.434 176.600 -0.023 0.000 1.004 147 E CA 1.685 58.072 56.400 -0.022 0.000 0.805 147 E CB -0.204 29.485 29.700 -0.019 0.000 0.744 147 E HN 0.615 nan 8.360 nan 0.000 0.451 148 N N 0.043 118.720 118.700 -0.037 0.000 2.142 148 N HA -0.129 4.637 4.740 0.043 0.000 0.186 148 N C 1.933 177.429 175.510 -0.024 0.000 1.023 148 N CA 1.349 54.379 53.050 -0.034 0.000 0.852 148 N CB -0.237 38.224 38.487 -0.043 0.000 0.998 148 N HN 0.099 nan 8.380 nan 0.000 0.424 149 V N 1.848 121.748 119.914 -0.023 0.000 2.287 149 V HA -0.221 3.925 4.120 0.043 0.000 0.248 149 V C 2.034 178.122 176.094 -0.011 0.000 1.053 149 V CA 1.641 63.932 62.300 -0.016 0.000 1.027 149 V CB -0.532 31.282 31.823 -0.015 0.000 0.646 149 V HN 0.334 nan 8.190 nan 0.000 0.447 150 E N -0.186 120.008 120.200 -0.010 0.000 2.110 150 E HA -0.215 4.161 4.350 0.043 0.000 0.193 150 E C 2.463 179.061 176.600 -0.002 0.000 0.988 150 E CA 1.145 57.543 56.400 -0.004 0.000 0.804 150 E CB -0.212 29.487 29.700 -0.002 0.000 0.745 150 E HN 0.540 nan 8.360 nan 0.000 0.458 151 R N 0.343 120.840 120.500 -0.005 0.000 2.081 151 R HA -0.146 4.220 4.340 0.043 0.000 0.235 151 R C 2.449 178.746 176.300 -0.005 0.000 1.131 151 R CA 0.874 56.971 56.100 -0.004 0.000 0.960 151 R CB -0.425 29.868 30.300 -0.012 0.000 0.856 151 R HN 0.115 nan 8.270 nan 0.000 0.436 152 L N 1.896 123.115 121.223 -0.007 0.000 1.956 152 L HA -0.268 4.098 4.340 0.043 0.000 0.216 152 L C 2.441 179.310 176.870 -0.002 0.000 1.073 152 L CA 1.930 56.767 54.840 -0.005 0.000 0.762 152 L CB -0.562 41.494 42.059 -0.005 0.000 0.889 152 L HN 0.030 nan 8.230 nan 0.000 0.433 153 K N -0.123 120.276 120.400 -0.001 0.000 2.071 153 K HA -0.267 4.079 4.320 0.043 0.000 0.217 153 K C 2.068 178.669 176.600 0.002 0.000 1.054 153 K CA 2.680 58.967 56.287 0.000 0.000 0.937 153 K CB -0.780 31.721 32.500 0.000 0.000 0.719 153 K HN 0.493 nan 8.250 nan 0.000 0.454 154 L N 0.064 121.288 121.223 0.002 0.000 2.093 154 L HA -0.109 4.257 4.340 0.043 0.000 0.208 154 L C 2.720 179.592 176.870 0.004 0.000 1.085 154 L CA 1.120 55.963 54.840 0.004 0.000 0.755 154 L CB -0.438 41.625 42.059 0.006 0.000 0.904 154 L HN 0.243 nan 8.230 nan 0.000 0.435 155 A N -0.210 122.612 122.820 0.003 0.000 1.968 155 A HA -0.109 4.237 4.320 0.043 0.000 0.217 155 A C 2.224 179.810 177.584 0.003 0.000 1.169 155 A CA 1.162 53.200 52.037 0.003 0.000 0.638 155 A CB -0.498 18.502 19.000 0.001 0.000 0.812 155 A HN 0.349 nan 8.150 nan 0.000 0.446 156 I N 0.063 120.634 120.570 0.002 0.000 2.617 156 I HA -0.198 3.998 4.170 0.043 0.000 0.256 156 I C 2.512 178.631 176.117 0.003 0.000 1.167 156 I CA 1.514 62.816 61.300 0.003 0.000 1.469 156 I CB -0.099 37.903 38.000 0.002 0.000 1.098 156 I HN 0.667 nan 8.210 nan 0.000 0.436 157 E N 0.938 121.140 120.200 0.003 0.000 2.190 157 E HA -0.031 4.345 4.350 0.043 0.000 0.191 157 E C 1.967 178.569 176.600 0.003 0.000 0.978 157 E CA 0.822 57.224 56.400 0.003 0.000 0.839 157 E CB -0.171 29.531 29.700 0.003 0.000 0.787 157 E HN 0.308 nan 8.360 nan 0.000 0.473 158 A N 1.576 124.399 122.820 0.004 0.000 2.206 158 A HA -0.060 4.286 4.320 0.043 0.000 0.211 158 A C 0.833 178.419 177.584 0.004 0.000 1.158 158 A CA 0.322 52.362 52.037 0.004 0.000 0.761 158 A CB -0.489 18.514 19.000 0.005 0.000 0.801 158 A HN 0.341 nan 8.150 nan 0.000 0.473 159 N N -0.260 118.442 118.700 0.004 0.000 2.727 159 N HA -0.147 4.620 4.740 0.043 0.000 0.249 159 N C -0.592 174.920 175.510 0.004 0.000 1.048 159 N CA 1.119 54.171 53.050 0.003 0.000 0.714 159 N CB -0.624 37.864 38.487 0.003 0.000 0.959 159 N HN 0.746 nan 8.380 nan 0.000 0.544 160 R N -1.075 119.428 120.500 0.004 0.000 2.854 160 R HA 0.660 5.026 4.340 0.043 0.000 0.271 160 R C -0.301 176.002 176.300 0.004 0.000 0.996 160 R CA -0.913 55.190 56.100 0.005 0.000 0.961 160 R CB 1.500 31.803 30.300 0.005 0.000 1.182 160 R HN -0.135 nan 8.270 nan 0.000 0.479 161 V N 2.412 122.329 119.914 0.005 0.000 2.370 161 V HA 0.255 4.401 4.120 0.043 0.000 0.279 161 V C -0.287 175.809 176.094 0.003 0.000 1.029 161 V CA -0.452 61.850 62.300 0.005 0.000 0.870 161 V CB 1.268 33.096 31.823 0.007 0.000 0.984 161 V HN 0.664 nan 8.190 nan 0.000 0.451 162 Q N 2.781 122.581 119.800 -0.000 0.000 2.413 162 Q HA 0.642 5.008 4.340 0.043 0.000 0.276 162 Q C -1.117 174.876 176.000 -0.011 0.000 1.099 162 Q CA -0.890 54.912 55.803 -0.001 0.000 0.814 162 Q CB 2.939 31.677 28.738 -0.000 0.000 1.379 162 Q HN 0.548 nan 8.270 nan 0.000 0.436 163 V N 2.329 122.239 119.914 -0.007 0.000 2.649 163 V HA -0.056 4.090 4.120 0.043 0.000 0.292 163 V C 0.932 176.989 176.094 -0.061 0.000 1.055 163 V CA 0.034 62.320 62.300 -0.024 0.000 1.023 163 V CB 0.844 32.673 31.823 0.010 0.000 0.992 163 V HN 0.946 nan 8.190 nan 0.000 0.480 164 D N 2.693 122.999 120.400 -0.157 0.000 2.191 164 D HA -0.290 4.376 4.640 0.043 0.000 0.190 164 D C 0.530 176.688 176.300 -0.236 0.000 1.007 164 D CA 1.803 55.638 54.000 -0.275 0.000 0.865 164 D CB -0.547 39.950 40.800 -0.504 0.000 0.929 164 D HN 0.672 nan 8.370 nan 0.000 0.447 165 Y N 0.363 120.680 120.300 0.028 0.000 2.650 165 Y HA 0.408 4.984 4.550 0.043 0.000 0.343 165 Y C 0.594 176.493 175.900 -0.001 0.000 1.078 165 Y CA -0.749 57.360 58.100 0.016 0.000 1.356 165 Y CB 0.546 39.015 38.460 0.016 0.000 1.204 165 Y HN -0.050 nan 8.280 nan 0.000 0.508 166 S N 2.426 118.200 115.700 0.124 0.000 2.541 166 S HA 0.348 4.844 4.470 0.043 0.000 0.280 166 S C -0.682 173.947 174.600 0.049 0.000 1.112 166 S CA -0.842 57.396 58.200 0.063 0.000 0.925 166 S CB 1.592 64.812 63.200 0.034 0.000 1.067 166 S HN 0.614 nan 8.310 nan 0.000 0.479 167 Q N 0.000 119.817 119.800 0.028 0.000 2.315 167 Q HA 0.000 4.366 4.340 0.043 0.000 0.214 167 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 167 Q CB 0.000 28.741 28.738 0.006 0.000 1.108 167 Q HN 0.000 nan 8.270 nan 0.000 0.481