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 2v4y_1_A DATA FIRST_RESID 5 DATA SEQUENCE AKPVYKRILL KLSGEALQGT EGFGIDASIL DRMAQEIKEL VELGIQVGVV DATA SEQUENCE IGGGNLFRGA GLAKAGMNRV VGDHMGMLAT VMNGLAMRDA LHRAYVNARL DATA SEQUENCE MSAIPLNGVC DSYSWAEAIS LLRNNRVVIL SAGTGNPFFT TDSAACLRGI DATA SEQUENCE EIEANVVLKA TKVDGVFTAD PAKDPTATMY EQLTYSEVLE KELKVMDLAA DATA SEQUENCE FTLARDHKLP IRVFNMNKPG ALRRVVMGEK EGTLITE 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.571 177.584 -0.022 0.000 1.274 5 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 5 A CB 0.000 18.985 19.000 -0.025 0.000 0.831 6 K N 1.215 121.596 120.400 -0.031 0.000 2.358 6 K HA 0.591 4.914 4.320 0.005 0.000 0.260 6 K C -2.917 173.652 176.600 -0.052 0.000 0.956 6 K CA -1.867 54.400 56.287 -0.034 0.000 0.834 6 K CB 1.275 33.754 32.500 -0.034 0.000 1.102 6 K HN 0.405 nan 8.250 nan 0.000 0.431 7 P HA 0.008 nan 4.420 nan 0.000 0.271 7 P C 0.909 178.144 177.300 -0.108 0.000 1.220 7 P CA -0.366 62.700 63.100 -0.057 0.000 0.768 7 P CB 0.518 32.215 31.700 -0.005 0.000 0.848 8 V N 0.298 120.064 119.914 -0.246 0.000 3.630 8 V HA 0.152 4.276 4.120 0.005 0.000 0.273 8 V C -0.263 175.563 176.094 -0.448 0.000 1.248 8 V CA 0.387 62.462 62.300 -0.376 0.000 1.170 8 V CB -1.836 29.672 31.823 -0.525 0.000 0.899 8 V HN 0.343 nan 8.190 nan 0.000 0.457 9 Y N 0.686 120.979 120.300 -0.012 0.000 2.373 9 Y HA 0.461 5.014 4.550 0.005 0.000 0.336 9 Y C 1.145 177.043 175.900 -0.004 0.000 0.979 9 Y CA -1.084 57.012 58.100 -0.007 0.000 1.080 9 Y CB 2.295 40.748 38.460 -0.012 0.000 1.190 9 Y HN 0.018 nan 8.280 nan 0.000 0.446 10 K N 1.689 122.187 120.400 0.163 0.000 2.262 10 K HA 0.190 4.514 4.320 0.005 0.000 0.200 10 K C 0.372 177.019 176.600 0.078 0.000 1.049 10 K CA 0.438 56.780 56.287 0.092 0.000 0.979 10 K CB 0.899 33.437 32.500 0.063 0.000 0.773 10 K HN 0.514 nan 8.250 nan 0.000 0.474 11 R N 1.521 122.070 120.500 0.082 0.000 2.510 11 R HA 0.356 4.700 4.340 0.005 0.000 0.287 11 R C -1.437 174.864 176.300 0.002 0.000 1.084 11 R CA -0.717 55.408 56.100 0.042 0.000 0.934 11 R CB 1.218 31.542 30.300 0.039 0.000 1.201 11 R HN 0.346 nan 8.270 nan 0.000 0.431 12 I N 1.073 121.631 120.570 -0.020 0.000 2.740 12 I HA 0.563 4.736 4.170 0.005 0.000 0.303 12 I C -1.512 174.581 176.117 -0.040 0.000 1.044 12 I CA -1.267 59.983 61.300 -0.084 0.000 1.064 12 I CB 2.268 40.201 38.000 -0.111 0.000 1.249 12 I HN 0.547 nan 8.210 nan 0.000 0.433 13 L N 5.261 126.455 121.223 -0.048 0.000 2.295 13 L HA 0.492 4.836 4.340 0.005 0.000 0.281 13 L C -1.044 175.829 176.870 0.006 0.000 1.018 13 L CA -0.830 54.004 54.840 -0.010 0.000 0.841 13 L CB 1.342 43.398 42.059 -0.006 0.000 1.218 13 L HN 0.682 nan 8.230 nan 0.000 0.424 14 L N 5.817 127.057 121.223 0.028 0.000 2.281 14 L HA 0.375 4.718 4.340 0.005 0.000 0.285 14 L C -0.372 176.536 176.870 0.063 0.000 1.074 14 L CA 0.285 55.165 54.840 0.067 0.000 0.817 14 L CB 0.501 42.608 42.059 0.079 0.000 1.168 14 L HN 0.458 nan 8.230 nan 0.000 0.434 15 K N 6.981 127.426 120.400 0.075 0.000 2.316 15 K HA 0.403 4.726 4.320 0.005 0.000 0.267 15 K C -1.445 175.179 176.600 0.040 0.000 1.025 15 K CA -0.412 55.905 56.287 0.049 0.000 0.896 15 K CB 0.496 33.023 32.500 0.044 0.000 1.124 15 K HN 0.736 nan 8.250 nan 0.000 0.451 16 L N 1.866 123.108 121.223 0.031 0.000 2.334 16 L HA 0.339 4.682 4.340 0.005 0.000 0.275 16 L C 0.676 177.553 176.870 0.012 0.000 1.036 16 L CA -0.856 53.993 54.840 0.015 0.000 0.807 16 L CB 1.692 43.765 42.059 0.023 0.000 1.231 16 L HN 0.555 nan 8.230 nan 0.000 0.438 17 S N 0.573 116.273 115.700 0.001 0.000 2.584 17 S HA 0.297 4.770 4.470 0.005 0.000 0.273 17 S C 1.208 175.819 174.600 0.018 0.000 1.311 17 S CA -0.009 58.197 58.200 0.010 0.000 1.034 17 S CB 1.528 64.728 63.200 0.000 0.000 0.939 17 S HN 0.781 nan 8.310 nan 0.000 0.513 18 G N 2.752 111.571 108.800 0.031 0.000 2.469 18 G HA2 -0.202 3.762 3.960 0.005 0.000 0.219 18 G HA3 -0.202 3.762 3.960 0.005 0.000 0.219 18 G C 1.024 175.943 174.900 0.032 0.000 1.150 18 G CA 1.060 46.184 45.100 0.039 0.000 0.763 18 G HN 0.811 nan 8.290 nan 0.000 0.561 19 E N 0.639 120.855 120.200 0.027 0.000 2.209 19 E HA 0.005 4.359 4.350 0.005 0.000 0.196 19 E C 2.687 179.290 176.600 0.006 0.000 0.993 19 E CA 0.867 57.279 56.400 0.019 0.000 0.819 19 E CB -0.344 29.365 29.700 0.014 0.000 0.745 19 E HN 0.417 nan 8.360 nan 0.000 0.477 20 A N 0.301 123.122 122.820 0.002 0.000 2.084 20 A HA -0.164 4.160 4.320 0.005 0.000 0.221 20 A C 1.795 179.378 177.584 -0.001 0.000 1.161 20 A CA 1.106 53.140 52.037 -0.005 0.000 0.653 20 A CB -0.391 18.605 19.000 -0.007 0.000 0.802 20 A HN 0.254 nan 8.150 nan 0.000 0.457 21 L N -1.218 120.006 121.223 0.003 0.000 2.640 21 L HA 0.115 4.458 4.340 0.005 0.000 0.230 21 L C 0.705 177.565 176.870 -0.017 0.000 1.123 21 L CA -0.301 54.539 54.840 -0.001 0.000 0.900 21 L CB -0.230 41.834 42.059 0.009 0.000 1.146 21 L HN 0.394 nan 8.230 nan 0.000 0.484 22 Q N 0.566 120.355 119.800 -0.019 0.000 2.395 22 Q HA 0.190 4.533 4.340 0.005 0.000 0.271 22 Q C 0.734 176.689 176.000 -0.074 0.000 1.026 22 Q CA 0.265 56.039 55.803 -0.048 0.000 0.900 22 Q CB 1.301 30.024 28.738 -0.025 0.000 1.266 22 Q HN 0.287 nan 8.270 nan 0.000 0.430 23 G N 0.370 109.089 108.800 -0.135 0.000 2.582 23 G HA2 0.039 4.002 3.960 0.005 0.000 0.232 23 G HA3 0.039 4.002 3.960 0.005 0.000 0.232 23 G C 0.547 175.379 174.900 -0.113 0.000 1.458 23 G CA -0.156 44.866 45.100 -0.129 0.000 1.062 23 G HN 0.603 nan 8.290 nan 0.000 0.566 24 T N 0.865 115.355 114.554 -0.106 0.000 2.857 24 T HA -0.059 4.294 4.350 0.005 0.000 0.266 24 T C 2.096 176.751 174.700 -0.074 0.000 1.048 24 T CA 1.575 63.633 62.100 -0.070 0.000 1.139 24 T CB -0.153 68.685 68.868 -0.050 0.000 0.874 24 T HN 0.644 nan 8.240 nan 0.000 0.455 25 E N 1.492 121.602 120.200 -0.150 0.000 2.510 25 E HA 0.019 4.373 4.350 0.005 0.000 0.202 25 E C 1.513 178.116 176.600 0.006 0.000 1.072 25 E CA 0.661 56.992 56.400 -0.114 0.000 0.883 25 E CB -0.848 28.655 29.700 -0.329 0.000 0.818 25 E HN 0.545 nan 8.360 nan 0.000 0.548 26 G N 1.275 110.046 108.800 -0.048 0.000 2.160 26 G HA2 -0.272 3.691 3.960 0.005 0.000 0.251 26 G HA3 -0.272 3.691 3.960 0.005 0.000 0.251 26 G C -0.058 174.944 174.900 0.170 0.000 1.008 26 G CA 0.691 45.825 45.100 0.056 0.000 0.724 26 G HN 0.514 nan 8.290 nan 0.000 0.514 27 F N -3.661 116.289 119.950 0.000 0.000 2.773 27 F HA 0.720 5.250 4.527 0.005 0.000 0.314 27 F C 0.759 176.565 175.800 0.011 0.000 1.160 27 F CA -0.241 57.762 58.000 0.004 0.000 0.920 27 F CB 0.669 39.670 39.000 0.001 0.000 1.323 27 F HN 1.696 nan 8.300 nan 0.000 0.457 28 G N 0.930 109.869 108.800 0.232 0.000 2.598 28 G HA2 -0.114 3.849 3.960 0.005 0.000 0.244 28 G HA3 -0.114 3.849 3.960 0.005 0.000 0.244 28 G C -1.375 173.523 174.900 -0.003 0.000 1.302 28 G CA -0.241 44.925 45.100 0.111 0.000 0.903 28 G HN 1.134 nan 8.290 nan 0.000 0.575 29 I N 0.721 121.278 120.570 -0.022 0.000 2.418 29 I HA 0.347 4.520 4.170 0.005 0.000 0.287 29 I C -0.869 175.217 176.117 -0.052 0.000 1.008 29 I CA -0.556 60.730 61.300 -0.024 0.000 1.104 29 I CB 1.927 39.931 38.000 0.006 0.000 1.264 29 I HN 0.555 nan 8.210 nan 0.000 0.438 30 D N 5.031 125.395 120.400 -0.059 0.000 2.313 30 D HA 0.403 5.047 4.640 0.005 0.000 0.239 30 D C 1.010 177.291 176.300 -0.031 0.000 1.142 30 D CA -0.159 53.806 54.000 -0.059 0.000 0.847 30 D CB 1.868 42.627 40.800 -0.069 0.000 1.082 30 D HN 0.620 nan 8.370 nan 0.000 0.480 31 A N 3.246 126.051 122.820 -0.025 0.000 1.927 31 A HA -0.238 4.086 4.320 0.005 0.000 0.220 31 A C 2.111 179.690 177.584 -0.008 0.000 1.185 31 A CA 2.361 54.391 52.037 -0.012 0.000 0.639 31 A CB -0.765 18.229 19.000 -0.009 0.000 0.820 31 A HN 0.644 nan 8.150 nan 0.000 0.451 32 S N -0.463 115.231 115.700 -0.011 0.000 2.371 32 S HA -0.009 4.465 4.470 0.005 0.000 0.224 32 S C 1.829 176.428 174.600 -0.003 0.000 1.029 32 S CA 0.975 59.172 58.200 -0.005 0.000 0.978 32 S CB -0.427 62.769 63.200 -0.006 0.000 0.833 32 S HN 0.407 nan 8.310 nan 0.000 0.466 33 I N 1.221 121.786 120.570 -0.009 0.000 2.614 33 I HA 0.014 4.188 4.170 0.005 0.000 0.258 33 I C 1.976 178.094 176.117 0.002 0.000 1.189 33 I CA 0.800 62.098 61.300 -0.005 0.000 1.462 33 I CB -0.502 37.489 38.000 -0.014 0.000 1.092 33 I HN 0.310 nan 8.210 nan 0.000 0.442 34 L N 0.419 121.642 121.223 -0.000 0.000 2.102 34 L HA -0.064 4.279 4.340 0.005 0.000 0.202 34 L C 2.028 178.903 176.870 0.008 0.000 1.076 34 L CA 1.666 56.509 54.840 0.005 0.000 0.761 34 L CB -0.666 41.394 42.059 0.002 0.000 0.921 34 L HN 0.064 nan 8.230 nan 0.000 0.444 35 D N -0.423 119.981 120.400 0.007 0.000 2.178 35 D HA -0.186 4.457 4.640 0.005 0.000 0.201 35 D C 2.156 178.465 176.300 0.015 0.000 0.980 35 D CA 0.577 54.583 54.000 0.010 0.000 0.842 35 D CB -0.075 40.731 40.800 0.009 0.000 0.948 35 D HN 0.263 nan 8.370 nan 0.000 0.472 36 R N 0.391 120.901 120.500 0.016 0.000 2.081 36 R HA -0.071 4.273 4.340 0.005 0.000 0.235 36 R C 2.163 178.479 176.300 0.027 0.000 1.131 36 R CA 0.822 56.935 56.100 0.021 0.000 0.960 36 R CB -0.411 29.901 30.300 0.019 0.000 0.856 36 R HN 0.181 nan 8.270 nan 0.000 0.436 37 M N -0.083 119.533 119.600 0.025 0.000 2.229 37 M HA -0.065 4.419 4.480 0.005 0.000 0.264 37 M C 2.161 178.478 176.300 0.028 0.000 1.063 37 M CA 1.649 56.968 55.300 0.033 0.000 1.114 37 M CB -0.029 32.589 32.600 0.030 0.000 1.387 37 M HN 0.249 nan 8.290 nan 0.000 0.420 38 A N -0.439 122.392 122.820 0.019 0.000 1.933 38 A HA -0.191 4.132 4.320 0.005 0.000 0.218 38 A C 2.043 179.637 177.584 0.017 0.000 1.175 38 A CA 1.363 53.406 52.037 0.011 0.000 0.628 38 A CB -0.586 18.416 19.000 0.002 0.000 0.814 38 A HN 0.493 nan 8.150 nan 0.000 0.444 39 Q N -0.179 119.636 119.800 0.024 0.000 2.079 39 Q HA -0.163 4.180 4.340 0.005 0.000 0.200 39 Q C 1.893 177.910 176.000 0.030 0.000 0.974 39 Q CA 1.634 57.454 55.803 0.029 0.000 0.840 39 Q CB -0.373 28.383 28.738 0.031 0.000 0.898 39 Q HN 0.821 nan 8.270 nan 0.000 0.430 40 E N 0.316 120.536 120.200 0.034 0.000 2.085 40 E HA -0.154 4.199 4.350 0.005 0.000 0.194 40 E C 2.059 178.679 176.600 0.033 0.000 0.994 40 E CA 0.886 57.310 56.400 0.039 0.000 0.801 40 E CB -0.139 29.595 29.700 0.057 0.000 0.743 40 E HN 0.341 nan 8.360 nan 0.000 0.453 41 I N 1.051 121.640 120.570 0.031 0.000 2.439 41 I HA -0.215 3.958 4.170 0.005 0.000 0.251 41 I C 2.563 178.689 176.117 0.016 0.000 1.139 41 I CA 0.825 62.138 61.300 0.023 0.000 1.438 41 I CB -0.156 37.855 38.000 0.017 0.000 1.085 41 I HN 0.009 nan 8.210 nan 0.000 0.427 42 K N 1.377 121.787 120.400 0.017 0.000 2.103 42 K HA -0.226 4.097 4.320 0.005 0.000 0.207 42 K C 1.860 178.471 176.600 0.019 0.000 1.048 42 K CA 1.561 57.859 56.287 0.018 0.000 0.930 42 K CB 0.052 32.570 32.500 0.029 0.000 0.716 42 K HN 0.338 nan 8.250 nan 0.000 0.444 43 E N 0.644 120.855 120.200 0.020 0.000 2.017 43 E HA -0.197 4.156 4.350 0.005 0.000 0.193 43 E C 2.065 178.673 176.600 0.014 0.000 0.997 43 E CA 1.609 58.019 56.400 0.016 0.000 0.804 43 E CB -0.159 29.551 29.700 0.016 0.000 0.757 43 E HN 0.270 nan 8.360 nan 0.000 0.448 44 L N 0.705 121.936 121.223 0.014 0.000 2.081 44 L HA -0.225 4.118 4.340 0.005 0.000 0.212 44 L C 2.509 179.388 176.870 0.015 0.000 1.080 44 L CA 0.816 55.665 54.840 0.015 0.000 0.754 44 L CB -0.685 41.383 42.059 0.016 0.000 0.893 44 L HN 0.079 nan 8.230 nan 0.000 0.433 45 V N -0.128 119.794 119.914 0.013 0.000 2.343 45 V HA -0.254 3.870 4.120 0.005 0.000 0.247 45 V C 2.337 178.438 176.094 0.012 0.000 1.051 45 V CA 1.820 64.127 62.300 0.011 0.000 1.036 45 V CB -0.453 31.374 31.823 0.008 0.000 0.654 45 V HN 0.455 nan 8.190 nan 0.000 0.451 46 E N -0.210 119.997 120.200 0.012 0.000 2.204 46 E HA -0.148 4.205 4.350 0.005 0.000 0.194 46 E C 1.732 178.337 176.600 0.009 0.000 0.989 46 E CA 0.639 57.045 56.400 0.011 0.000 0.824 46 E CB -0.077 29.630 29.700 0.011 0.000 0.756 46 E HN 0.347 nan 8.360 nan 0.000 0.477 47 L N -0.392 120.837 121.223 0.009 0.000 2.610 47 L HA 0.100 4.443 4.340 0.005 0.000 0.232 47 L C 1.403 178.279 176.870 0.010 0.000 1.149 47 L CA 1.114 55.959 54.840 0.008 0.000 0.872 47 L CB -0.351 41.713 42.059 0.008 0.000 0.992 47 L HN 0.226 nan 8.230 nan 0.000 0.447 48 G N -0.488 108.319 108.800 0.012 0.000 2.136 48 G HA2 -0.278 3.685 3.960 0.005 0.000 0.242 48 G HA3 -0.278 3.685 3.960 0.005 0.000 0.242 48 G C 0.398 175.310 174.900 0.020 0.000 0.989 48 G CA 0.120 45.228 45.100 0.013 0.000 0.682 48 G HN 0.325 nan 8.290 nan 0.000 0.522 49 I N 0.697 121.281 120.570 0.024 0.000 2.428 49 I HA 0.264 4.437 4.170 0.005 0.000 0.289 49 I C 0.800 176.933 176.117 0.026 0.000 1.019 49 I CA -0.449 60.871 61.300 0.034 0.000 1.351 49 I CB 1.063 39.088 38.000 0.042 0.000 1.412 49 I HN 0.111 nan 8.210 nan 0.000 0.513 50 Q N 5.027 124.844 119.800 0.029 0.000 2.294 50 Q HA 0.396 4.739 4.340 0.005 0.000 0.257 50 Q C -1.050 174.963 176.000 0.021 0.000 0.955 50 Q CA -0.397 55.419 55.803 0.022 0.000 0.936 50 Q CB 1.793 30.545 28.738 0.023 0.000 1.188 50 Q HN 0.425 nan 8.270 nan 0.000 0.420 51 V N 2.283 122.207 119.914 0.016 0.000 2.378 51 V HA 0.524 4.647 4.120 0.005 0.000 0.288 51 V C 0.305 176.410 176.094 0.019 0.000 1.016 51 V CA -0.757 61.552 62.300 0.015 0.000 0.840 51 V CB 1.602 33.433 31.823 0.014 0.000 0.994 51 V HN 0.855 nan 8.190 nan 0.000 0.431 52 G N 3.682 112.496 108.800 0.023 0.000 2.343 52 G HA2 0.611 4.574 3.960 0.005 0.000 0.319 52 G HA3 0.611 4.574 3.960 0.005 0.000 0.319 52 G C -0.928 173.989 174.900 0.028 0.000 1.126 52 G CA -0.392 44.727 45.100 0.032 0.000 0.889 52 G HN 0.532 nan 8.290 nan 0.000 0.457 53 V N 2.253 122.184 119.914 0.028 0.000 2.555 53 V HA 0.502 4.626 4.120 0.005 0.000 0.302 53 V C -0.316 175.791 176.094 0.022 0.000 1.038 53 V CA -0.757 61.559 62.300 0.027 0.000 0.887 53 V CB 1.856 33.696 31.823 0.027 0.000 0.991 53 V HN 0.499 nan 8.190 nan 0.000 0.434 54 V N 6.086 126.011 119.914 0.019 0.000 2.407 54 V HA 0.523 4.647 4.120 0.005 0.000 0.291 54 V C -0.263 175.841 176.094 0.016 0.000 1.018 54 V CA -0.268 62.037 62.300 0.008 0.000 0.842 54 V CB 1.611 33.431 31.823 -0.004 0.000 0.996 54 V HN 0.670 nan 8.190 nan 0.000 0.426 55 I N 3.514 124.094 120.570 0.016 0.000 2.562 55 I HA 0.649 4.822 4.170 0.005 0.000 0.301 55 I C 0.989 177.122 176.117 0.026 0.000 1.003 55 I CA -0.461 60.853 61.300 0.023 0.000 1.127 55 I CB 2.000 40.015 38.000 0.025 0.000 1.304 55 I HN 0.660 nan 8.210 nan 0.000 0.446 56 G N 1.981 110.801 108.800 0.034 0.000 2.525 56 G HA2 0.476 4.440 3.960 0.005 0.000 0.287 56 G HA3 0.476 4.440 3.960 0.005 0.000 0.287 56 G C 0.492 175.425 174.900 0.056 0.000 1.350 56 G CA -0.212 44.916 45.100 0.045 0.000 1.039 56 G HN 0.831 nan 8.290 nan 0.000 0.513 57 G N -1.642 107.205 108.800 0.079 0.000 3.695 57 G HA2 0.374 4.337 3.960 0.005 0.000 0.277 57 G HA3 0.374 4.337 3.960 0.005 0.000 0.277 57 G C 1.165 176.145 174.900 0.133 0.000 1.001 57 G CA 1.038 46.200 45.100 0.104 0.000 0.837 57 G HN 0.948 nan 8.290 nan 0.000 0.492 58 G N 2.125 110.985 108.800 0.099 0.000 2.462 58 G HA2 -0.242 3.721 3.960 0.005 0.000 0.220 58 G HA3 -0.242 3.721 3.960 0.005 0.000 0.220 58 G C 1.620 176.565 174.900 0.075 0.000 1.121 58 G CA 1.296 46.443 45.100 0.079 0.000 0.758 58 G HN 0.525 nan 8.290 nan 0.000 0.559 59 N N 0.469 119.220 118.700 0.084 0.000 2.396 59 N HA 0.019 4.762 4.740 0.005 0.000 0.180 59 N C 1.826 177.421 175.510 0.142 0.000 1.028 59 N CA 0.687 53.797 53.050 0.099 0.000 0.893 59 N CB -0.239 38.293 38.487 0.074 0.000 0.967 59 N HN 0.405 nan 8.380 nan 0.000 0.440 60 L N -2.046 119.264 121.223 0.146 0.000 2.642 60 L HA 0.358 4.701 4.340 0.005 0.000 0.233 60 L C -0.466 176.541 176.870 0.230 0.000 1.077 60 L CA -0.129 54.814 54.840 0.172 0.000 0.879 60 L CB 0.456 42.602 42.059 0.144 0.000 1.151 60 L HN -0.013 nan 8.230 nan 0.000 0.495 61 F N 0.201 120.175 119.950 0.040 0.000 2.671 61 F HA 0.394 4.924 4.527 0.006 0.000 0.332 61 F C 0.581 176.395 175.800 0.023 0.000 1.189 61 F CA -0.857 57.158 58.000 0.025 0.000 0.988 61 F CB 0.762 39.775 39.000 0.022 0.000 1.258 61 F HN -0.242 nan 8.300 nan 0.000 0.471 62 R N 3.043 123.180 120.500 -0.606 0.000 2.033 62 R HA 0.296 4.640 4.340 0.005 0.000 0.219 62 R C 1.335 177.071 176.300 -0.940 0.000 1.223 62 R CA 0.846 56.620 56.100 -0.542 0.000 0.971 62 R CB -1.044 29.076 30.300 -0.300 0.000 0.855 62 R HN 1.002 nan 8.270 nan 0.000 0.452 63 G N 0.791 109.022 108.800 -0.948 0.000 2.203 63 G HA2 -0.315 3.648 3.960 0.005 0.000 0.263 63 G HA3 -0.315 3.648 3.960 0.005 0.000 0.263 63 G C 0.955 175.681 174.900 -0.291 0.000 1.012 63 G CA 0.864 45.521 45.100 -0.739 0.000 0.749 63 G HN 0.584 nan 8.290 nan 0.000 0.512 64 A N -0.313 122.369 122.820 -0.231 0.000 1.968 64 A HA 0.394 4.717 4.320 0.005 0.000 0.217 64 A C 2.681 180.219 177.584 -0.076 0.000 1.169 64 A CA 1.945 53.915 52.037 -0.112 0.000 0.638 64 A CB -0.670 18.272 19.000 -0.095 0.000 0.812 64 A HN 1.479 nan 8.150 nan 0.000 0.446 65 G N -0.107 108.638 108.800 -0.091 0.000 2.402 65 G HA2 -0.118 3.845 3.960 0.005 0.000 0.216 65 G HA3 -0.118 3.845 3.960 0.005 0.000 0.216 65 G C 1.518 176.399 174.900 -0.031 0.000 1.162 65 G CA 0.990 46.056 45.100 -0.057 0.000 0.777 65 G HN 0.419 nan 8.290 nan 0.000 0.539 66 L N 0.585 121.793 121.223 -0.026 0.000 2.156 66 L HA 0.058 4.401 4.340 0.005 0.000 0.208 66 L C 3.348 180.239 176.870 0.035 0.000 1.095 66 L CA 0.764 55.618 54.840 0.024 0.000 0.770 66 L CB -0.274 41.834 42.059 0.081 0.000 0.914 66 L HN 0.289 nan 8.230 nan 0.000 0.439 67 A N 0.167 123.003 122.820 0.026 0.000 1.877 67 A HA -0.257 4.066 4.320 0.005 0.000 0.216 67 A C 2.393 179.986 177.584 0.015 0.000 1.186 67 A CA 1.894 53.950 52.037 0.032 0.000 0.620 67 A CB -0.460 18.556 19.000 0.027 0.000 0.822 67 A HN 0.302 nan 8.150 nan 0.000 0.443 68 K N -0.257 120.143 120.400 -0.000 0.000 2.113 68 K HA -0.134 4.189 4.320 0.005 0.000 0.208 68 K C 1.837 178.437 176.600 0.001 0.000 1.047 68 K CA 1.322 57.607 56.287 -0.004 0.000 0.928 68 K CB -0.297 32.195 32.500 -0.013 0.000 0.716 68 K HN 0.390 nan 8.250 nan 0.000 0.446 69 A N -0.157 122.666 122.820 0.004 0.000 2.235 69 A HA 0.141 4.464 4.320 0.005 0.000 0.208 69 A C 1.233 178.825 177.584 0.012 0.000 1.172 69 A CA 1.034 53.075 52.037 0.007 0.000 0.786 69 A CB -0.303 18.703 19.000 0.009 0.000 0.804 69 A HN 0.595 nan 8.150 nan 0.000 0.479 70 G N -1.491 107.318 108.800 0.016 0.000 2.148 70 G HA2 -0.228 3.735 3.960 0.005 0.000 0.203 70 G HA3 -0.228 3.735 3.960 0.005 0.000 0.203 70 G C 0.228 175.144 174.900 0.028 0.000 0.993 70 G CA 0.095 45.206 45.100 0.018 0.000 0.661 70 G HN 0.797 nan 8.290 nan 0.000 0.518 71 M N 1.521 121.144 119.600 0.038 0.000 2.251 71 M HA 0.216 4.699 4.480 0.005 0.000 0.343 71 M C 0.752 177.083 176.300 0.052 0.000 1.245 71 M CA -0.185 55.145 55.300 0.050 0.000 1.061 71 M CB 0.336 32.981 32.600 0.076 0.000 1.723 71 M HN 0.287 nan 8.290 nan 0.000 0.449 72 N N 3.381 122.108 118.700 0.045 0.000 2.412 72 N HA -0.089 4.654 4.740 0.005 0.000 0.258 72 N C 0.533 176.079 175.510 0.061 0.000 1.236 72 N CA 0.185 53.264 53.050 0.047 0.000 0.882 72 N CB 0.786 39.294 38.487 0.035 0.000 1.066 72 N HN 0.761 nan 8.380 nan 0.000 0.465 73 R N 3.248 123.811 120.500 0.105 0.000 2.091 73 R HA -0.087 4.256 4.340 0.005 0.000 0.238 73 R C 1.822 178.173 176.300 0.085 0.000 1.136 73 R CA 1.349 57.556 56.100 0.179 0.000 0.959 73 R CB -0.758 29.727 30.300 0.309 0.000 0.856 73 R HN 0.576 nan 8.270 nan 0.000 0.437 74 V N -0.567 119.351 119.914 0.006 0.000 2.237 74 V HA -0.251 3.872 4.120 0.005 0.000 0.245 74 V C 2.309 178.121 176.094 -0.470 0.000 1.046 74 V CA 1.961 64.041 62.300 -0.367 0.000 1.007 74 V CB -0.535 31.131 31.823 -0.262 0.000 0.638 74 V HN 0.146 nan 8.190 nan 0.000 0.445 75 V N 0.958 120.745 119.914 -0.213 0.000 2.324 75 V HA -0.261 3.862 4.120 0.005 0.000 0.250 75 V C 2.614 178.638 176.094 -0.116 0.000 1.060 75 V CA 2.303 64.536 62.300 -0.112 0.000 1.042 75 V CB -1.559 30.255 31.823 -0.014 0.000 0.650 75 V HN 0.639 nan 8.190 nan 0.000 0.450 76 G N -0.397 108.369 108.800 -0.056 0.000 2.459 76 G HA2 -0.275 3.688 3.960 0.005 0.000 0.217 76 G HA3 -0.275 3.688 3.960 0.005 0.000 0.217 76 G C 1.238 176.096 174.900 -0.071 0.000 1.183 76 G CA 1.113 46.233 45.100 0.032 0.000 0.776 76 G HN 0.506 nan 8.290 nan 0.000 0.552 77 D N -0.233 120.096 120.400 -0.117 0.000 2.178 77 D HA -0.022 4.622 4.640 0.005 0.000 0.202 77 D C 2.078 178.302 176.300 -0.127 0.000 0.974 77 D CA 0.651 54.569 54.000 -0.136 0.000 0.841 77 D CB -0.365 40.283 40.800 -0.253 0.000 0.953 77 D HN 0.573 nan 8.370 nan 0.000 0.478 78 H N -0.600 118.360 119.070 -0.182 0.000 2.389 78 H HA 0.010 4.569 4.556 0.005 0.000 0.299 78 H C 2.155 177.342 175.328 -0.235 0.000 1.081 78 H CA 0.646 56.589 56.048 -0.174 0.000 1.345 78 H CB 0.136 29.813 29.762 -0.142 0.000 1.393 78 H HN 0.090 nan 8.280 nan 0.000 0.520 79 M N -0.201 119.243 119.600 -0.260 0.000 2.117 79 M HA -0.113 4.371 4.480 0.005 0.000 0.262 79 M C 2.742 178.716 176.300 -0.543 0.000 1.065 79 M CA 1.499 56.473 55.300 -0.543 0.000 1.114 79 M CB -0.306 31.651 32.600 -1.071 0.000 1.361 79 M HN 0.392 nan 8.290 nan 0.000 0.408 80 G N 0.032 108.546 108.800 -0.476 0.000 2.418 80 G HA2 -0.244 3.719 3.960 0.005 0.000 0.217 80 G HA3 -0.244 3.719 3.960 0.005 0.000 0.217 80 G C 1.549 176.430 174.900 -0.030 0.000 1.158 80 G CA 0.751 45.800 45.100 -0.084 0.000 0.771 80 G HN 0.362 nan 8.290 nan 0.000 0.545 81 M N -0.037 119.538 119.600 -0.042 0.000 2.080 81 M HA 0.018 4.501 4.480 0.005 0.000 0.260 81 M C 2.478 178.761 176.300 -0.029 0.000 1.068 81 M CA 1.352 56.644 55.300 -0.014 0.000 1.109 81 M CB -0.195 32.409 32.600 0.008 0.000 1.342 81 M HN 0.195 nan 8.290 nan 0.000 0.405 82 L N -0.325 120.864 121.223 -0.058 0.000 2.046 82 L HA -0.186 4.157 4.340 0.005 0.000 0.208 82 L C 2.741 179.596 176.870 -0.024 0.000 1.077 82 L CA 1.166 55.976 54.840 -0.050 0.000 0.747 82 L CB -1.212 40.803 42.059 -0.073 0.000 0.896 82 L HN 0.417 nan 8.230 nan 0.000 0.432 83 A N 0.639 123.445 122.820 -0.022 0.000 1.892 83 A HA -0.290 4.033 4.320 0.005 0.000 0.218 83 A C 2.453 180.060 177.584 0.039 0.000 1.188 83 A CA 2.692 54.748 52.037 0.032 0.000 0.631 83 A CB -1.148 17.906 19.000 0.089 0.000 0.822 83 A HN 0.556 nan 8.150 nan 0.000 0.447 84 T N -2.648 111.924 114.554 0.031 0.000 2.881 84 T HA -0.082 4.271 4.350 0.005 0.000 0.270 84 T C 1.580 176.292 174.700 0.020 0.000 1.068 84 T CA 1.599 63.717 62.100 0.029 0.000 1.131 84 T CB -0.623 68.258 68.868 0.022 0.000 0.871 84 T HN 0.119 nan 8.240 nan 0.000 0.479 85 V N 1.090 121.011 119.914 0.012 0.000 2.591 85 V HA 0.025 4.148 4.120 0.005 0.000 0.249 85 V C 2.723 178.827 176.094 0.016 0.000 1.053 85 V CA 1.499 63.805 62.300 0.010 0.000 1.068 85 V CB -0.687 31.136 31.823 0.000 0.000 0.689 85 V HN 0.456 nan 8.190 nan 0.000 0.462 86 M N 0.123 119.735 119.600 0.020 0.000 2.132 86 M HA -0.134 4.349 4.480 0.005 0.000 0.263 86 M C 2.215 178.533 176.300 0.030 0.000 1.065 86 M CA 1.650 56.966 55.300 0.026 0.000 1.122 86 M CB -0.582 32.038 32.600 0.033 0.000 1.365 86 M HN 0.336 nan 8.290 nan 0.000 0.411 87 N N 0.665 119.386 118.700 0.034 0.000 2.084 87 N HA -0.106 4.637 4.740 0.005 0.000 0.190 87 N C 1.827 177.354 175.510 0.028 0.000 1.030 87 N CA 1.812 54.882 53.050 0.033 0.000 0.849 87 N CB -0.893 37.616 38.487 0.036 0.000 1.012 87 N HN 0.438 nan 8.380 nan 0.000 0.423 88 G N 1.255 110.070 108.800 0.026 0.000 2.442 88 G HA2 -0.197 3.766 3.960 0.005 0.000 0.219 88 G HA3 -0.197 3.766 3.960 0.005 0.000 0.219 88 G C 1.563 176.481 174.900 0.030 0.000 1.141 88 G CA 0.394 45.510 45.100 0.026 0.000 0.763 88 G HN 0.168 nan 8.290 nan 0.000 0.554 89 L N 1.351 122.592 121.223 0.029 0.000 2.017 89 L HA 0.082 4.426 4.340 0.005 0.000 0.208 89 L C 3.215 180.105 176.870 0.033 0.000 1.073 89 L CA 1.897 56.756 54.840 0.030 0.000 0.745 89 L CB -1.047 41.026 42.059 0.023 0.000 0.894 89 L HN 0.282 nan 8.230 nan 0.000 0.432 90 A N -1.407 121.430 122.820 0.028 0.000 1.902 90 A HA -0.278 4.045 4.320 0.005 0.000 0.217 90 A C 2.306 179.905 177.584 0.025 0.000 1.181 90 A CA 2.198 54.251 52.037 0.025 0.000 0.623 90 A CB -0.593 18.420 19.000 0.023 0.000 0.818 90 A HN 0.460 nan 8.150 nan 0.000 0.443 91 M N -0.324 119.290 119.600 0.024 0.000 2.132 91 M HA -0.060 4.423 4.480 0.005 0.000 0.263 91 M C 2.091 178.400 176.300 0.015 0.000 1.065 91 M CA 1.943 57.253 55.300 0.017 0.000 1.122 91 M CB -0.450 32.160 32.600 0.017 0.000 1.365 91 M HN 0.441 nan 8.290 nan 0.000 0.411 92 R N -0.377 120.143 120.500 0.033 0.000 2.091 92 R HA -0.219 4.124 4.340 0.005 0.000 0.238 92 R C 1.864 178.238 176.300 0.124 0.000 1.136 92 R CA 2.280 58.413 56.100 0.056 0.000 0.959 92 R CB -0.639 29.723 30.300 0.103 0.000 0.856 92 R HN 0.582 nan 8.270 nan 0.000 0.437 93 D N -0.260 120.205 120.400 0.108 0.000 2.097 93 D HA -0.117 4.527 4.640 0.005 0.000 0.195 93 D C 1.808 178.144 176.300 0.060 0.000 0.989 93 D CA 1.733 55.796 54.000 0.106 0.000 0.827 93 D CB -0.097 40.732 40.800 0.047 0.000 0.966 93 D HN 0.338 nan 8.370 nan 0.000 0.456 94 A N 0.156 122.990 122.820 0.023 0.000 1.948 94 A HA -0.160 4.163 4.320 0.005 0.000 0.220 94 A C 2.418 179.988 177.584 -0.023 0.000 1.177 94 A CA 1.390 53.427 52.037 -0.001 0.000 0.636 94 A CB -0.935 18.066 19.000 0.001 0.000 0.815 94 A HN 0.415 nan 8.150 nan 0.000 0.449 95 L N -2.079 119.115 121.223 -0.048 0.000 2.109 95 L HA -0.157 4.186 4.340 0.005 0.000 0.207 95 L C 2.481 179.258 176.870 -0.155 0.000 1.086 95 L CA 1.479 56.254 54.840 -0.109 0.000 0.760 95 L CB -0.609 41.350 42.059 -0.166 0.000 0.910 95 L HN 0.493 nan 8.230 nan 0.000 0.437 96 H N -0.601 118.426 119.070 -0.072 0.000 2.423 96 H HA -0.039 4.520 4.556 0.005 0.000 0.297 96 H C 2.231 177.410 175.328 -0.249 0.000 1.075 96 H CA 0.987 56.964 56.048 -0.119 0.000 1.342 96 H CB 0.158 29.865 29.762 -0.092 0.000 1.395 96 H HN 0.136 nan 8.280 nan 0.000 0.530 97 R N 0.031 120.469 120.500 -0.104 0.000 2.235 97 R HA 0.102 4.446 4.340 0.005 0.000 0.213 97 R C 1.392 177.536 176.300 -0.261 0.000 1.059 97 R CA 0.708 56.675 56.100 -0.222 0.000 0.997 97 R CB 0.346 30.586 30.300 -0.099 0.000 0.884 97 R HN 0.183 nan 8.270 nan 0.000 0.462 98 A N -0.121 122.619 122.820 -0.134 0.000 2.415 98 A HA 0.099 4.422 4.320 0.005 0.000 0.248 98 A C -0.497 177.159 177.584 0.119 0.000 1.299 98 A CA -0.449 51.595 52.037 0.013 0.000 0.899 98 A CB -0.305 18.709 19.000 0.024 0.000 0.997 98 A HN 0.434 nan 8.150 nan 0.000 0.506 99 Y N -2.441 117.872 120.300 0.021 0.000 3.305 99 Y HA -0.199 4.354 4.550 0.005 0.000 0.212 99 Y C -0.083 175.814 175.900 -0.004 0.000 1.248 99 Y CA 0.445 58.559 58.100 0.022 0.000 1.359 99 Y CB -2.400 36.072 38.460 0.020 0.000 1.407 99 Y HN 0.142 nan 8.280 nan 0.000 0.572 100 V N 0.536 120.462 119.914 0.020 0.000 2.448 100 V HA 0.257 4.380 4.120 0.005 0.000 0.295 100 V C 0.302 176.304 176.094 -0.154 0.000 1.025 100 V CA -1.395 60.882 62.300 -0.038 0.000 0.859 100 V CB 1.869 33.657 31.823 -0.059 0.000 0.988 100 V HN 0.327 nan 8.190 nan 0.000 0.431 101 N N 2.978 121.630 118.700 -0.080 0.000 2.468 101 N HA 0.539 5.282 4.740 0.005 0.000 0.265 101 N C -0.242 175.164 175.510 -0.173 0.000 1.199 101 N CA 0.117 53.114 53.050 -0.088 0.000 0.928 101 N CB 0.837 39.331 38.487 0.012 0.000 1.059 101 N HN 0.942 nan 8.380 nan 0.000 0.467 102 A N 2.283 124.928 122.820 -0.292 0.000 2.488 102 A HA 0.608 4.931 4.320 0.005 0.000 0.298 102 A C -0.867 176.727 177.584 0.016 0.000 1.044 102 A CA -0.834 51.089 52.037 -0.191 0.000 0.693 102 A CB 1.448 20.265 19.000 -0.304 0.000 1.272 102 A HN 0.474 nan 8.150 nan 0.000 0.402 103 R N 0.906 121.428 120.500 0.037 0.000 2.637 103 R HA 0.547 4.890 4.340 0.005 0.000 0.291 103 R C -1.589 174.746 176.300 0.059 0.000 0.963 103 R CA -0.845 55.297 56.100 0.071 0.000 0.901 103 R CB 1.846 32.174 30.300 0.047 0.000 1.160 103 R HN 0.645 nan 8.270 nan 0.000 0.457 104 L N 3.796 125.059 121.223 0.066 0.000 2.282 104 L HA 0.496 4.839 4.340 0.005 0.000 0.288 104 L C -0.593 176.313 176.870 0.059 0.000 1.033 104 L CA 0.174 55.048 54.840 0.057 0.000 0.807 104 L CB 0.975 43.065 42.059 0.052 0.000 1.209 104 L HN 0.529 nan 8.230 nan 0.000 0.423 105 M N 3.496 123.143 119.600 0.078 0.000 2.528 105 M HA 0.448 4.931 4.480 0.005 0.000 0.321 105 M C -0.457 175.904 176.300 0.102 0.000 1.153 105 M CA -0.513 54.852 55.300 0.110 0.000 0.951 105 M CB 2.067 34.781 32.600 0.189 0.000 1.705 105 M HN 0.619 nan 8.290 nan 0.000 0.451 106 S N 0.304 116.063 115.700 0.099 0.000 2.521 106 S HA 0.661 5.134 4.470 0.005 0.000 0.295 106 S C 0.553 175.197 174.600 0.074 0.000 1.098 106 S CA -0.288 57.947 58.200 0.057 0.000 0.999 106 S CB 1.796 65.013 63.200 0.029 0.000 1.034 106 S HN 0.782 nan 8.310 nan 0.000 0.483 107 A N 4.397 127.225 122.820 0.013 0.000 2.015 107 A HA 0.240 4.563 4.320 0.005 0.000 0.219 107 A C 0.652 178.245 177.584 0.015 0.000 1.163 107 A CA 0.898 52.938 52.037 0.004 0.000 0.646 107 A CB -0.463 18.492 19.000 -0.075 0.000 0.806 107 A HN 0.779 nan 8.150 nan 0.000 0.448 108 I N 1.014 121.582 120.570 -0.003 0.000 2.328 108 I HA 0.246 4.419 4.170 0.005 0.000 0.287 108 I C -2.564 173.550 176.117 -0.005 0.000 1.012 108 I CA -2.416 58.873 61.300 -0.018 0.000 1.195 108 I CB 1.605 39.574 38.000 -0.052 0.000 1.350 108 I HN -0.048 nan 8.210 nan 0.000 0.464 109 P HA 0.044 nan 4.420 nan 0.000 0.263 109 P C -0.797 176.498 177.300 -0.008 0.000 1.175 109 P CA 0.286 63.388 63.100 0.004 0.000 0.761 109 P CB 0.372 32.074 31.700 0.002 0.000 0.794 110 L N 3.040 124.261 121.223 -0.004 0.000 2.433 110 L HA 0.277 4.620 4.340 0.005 0.000 0.256 110 L C 0.659 177.525 176.870 -0.007 0.000 1.063 110 L CA -0.502 54.332 54.840 -0.009 0.000 0.922 110 L CB 0.591 42.646 42.059 -0.007 0.000 1.238 110 L HN 0.400 nan 8.230 nan 0.000 0.466 111 N N 2.049 120.743 118.700 -0.010 0.000 2.365 111 N HA -0.050 4.693 4.740 0.005 0.000 0.265 111 N C 1.173 176.678 175.510 -0.009 0.000 1.288 111 N CA 1.553 54.597 53.050 -0.009 0.000 0.869 111 N CB 0.812 39.293 38.487 -0.010 0.000 1.071 111 N HN 0.866 nan 8.380 nan 0.000 0.480 112 G N 2.006 110.801 108.800 -0.009 0.000 2.205 112 G HA2 -0.277 3.686 3.960 0.005 0.000 0.261 112 G HA3 -0.277 3.686 3.960 0.005 0.000 0.261 112 G C 0.777 175.672 174.900 -0.009 0.000 0.980 112 G CA 0.427 45.521 45.100 -0.010 0.000 0.632 112 G HN 0.512 nan 8.290 nan 0.000 0.533 113 V N -0.008 119.903 119.914 -0.006 0.000 2.672 113 V HA 0.329 4.452 4.120 0.005 0.000 0.242 113 V C 1.535 177.630 176.094 0.002 0.000 1.059 113 V CA 1.668 63.966 62.300 -0.003 0.000 1.081 113 V CB 0.325 32.146 31.823 -0.003 0.000 0.752 113 V HN 1.582 nan 8.190 nan 0.000 0.472 114 C N -0.831 118.472 119.300 0.005 0.000 3.292 114 C HA 0.538 5.001 4.460 0.005 0.000 0.338 114 C C -1.659 173.340 174.990 0.013 0.000 1.323 114 C CA -1.219 57.807 59.018 0.014 0.000 1.232 114 C CB 0.987 28.741 27.740 0.023 0.000 1.517 114 C HN 0.457 nan 8.230 nan 0.000 0.470 115 D N 1.844 122.254 120.400 0.017 0.000 2.329 115 D HA 0.437 5.080 4.640 0.005 0.000 0.246 115 D C 0.056 176.372 176.300 0.028 0.000 1.111 115 D CA -0.050 53.957 54.000 0.012 0.000 0.941 115 D CB 1.012 41.811 40.800 -0.002 0.000 1.169 115 D HN 0.727 nan 8.370 nan 0.000 0.441 116 S N -0.048 115.665 115.700 0.022 0.000 2.576 116 S HA 0.042 4.516 4.470 0.005 0.000 0.276 116 S C -0.120 174.520 174.600 0.067 0.000 1.339 116 S CA -0.660 57.568 58.200 0.048 0.000 1.039 116 S CB 0.109 63.327 63.200 0.030 0.000 0.902 116 S HN 0.453 nan 8.310 nan 0.000 0.516 117 Y N 2.339 122.640 120.300 0.003 0.000 2.610 117 Y HA 0.260 4.814 4.550 0.006 0.000 0.332 117 Y C 0.429 176.345 175.900 0.027 0.000 1.201 117 Y CA 0.487 58.595 58.100 0.014 0.000 1.465 117 Y CB 0.359 38.830 38.460 0.019 0.000 1.283 117 Y HN 0.575 nan 8.280 nan 0.000 0.563 118 S N 7.614 122.786 115.700 -0.881 0.000 2.668 118 S HA 0.158 4.631 4.470 0.005 0.000 0.277 118 S C 0.463 174.500 174.600 -0.938 0.000 1.170 118 S CA -0.620 57.167 58.200 -0.688 0.000 0.994 118 S CB -0.013 62.972 63.200 -0.359 0.000 1.051 118 S HN 0.917 nan 8.310 nan 0.000 0.484 119 W N 4.676 125.497 121.300 -0.797 0.000 2.321 119 W HA -0.097 4.562 4.660 -0.002 0.000 0.306 119 W C 1.322 177.704 176.519 -0.228 0.000 1.217 119 W CA 1.765 58.878 57.345 -0.387 0.000 1.257 119 W CB -1.687 27.730 29.460 -0.071 0.000 1.145 119 W HN 0.748 nan 8.180 nan 0.000 0.509 120 A N 1.203 123.187 122.820 -1.394 0.000 1.873 120 A HA -0.242 4.081 4.320 0.005 0.000 0.215 120 A C 2.160 179.396 177.584 -0.580 0.000 1.186 120 A CA 1.981 53.290 52.037 -1.213 0.000 0.616 120 A CB -1.152 17.125 19.000 -1.205 0.000 0.823 120 A HN 0.448 nan 8.150 nan 0.000 0.442 121 E N -0.230 119.694 120.200 -0.460 0.000 2.153 121 E HA -0.126 4.227 4.350 0.005 0.000 0.194 121 E C 2.181 178.654 176.600 -0.212 0.000 0.988 121 E CA 0.848 57.078 56.400 -0.283 0.000 0.811 121 E CB -0.196 29.366 29.700 -0.230 0.000 0.746 121 E HN 0.551 nan 8.360 nan 0.000 0.466 122 A N 1.196 123.878 122.820 -0.230 0.000 1.883 122 A HA -0.188 4.135 4.320 0.005 0.000 0.217 122 A C 2.136 179.681 177.584 -0.066 0.000 1.186 122 A CA 1.285 53.266 52.037 -0.094 0.000 0.624 122 A CB -0.616 18.382 19.000 -0.003 0.000 0.822 122 A HN 0.273 nan 8.150 nan 0.000 0.444 123 I N -0.944 119.564 120.570 -0.104 0.000 2.179 123 I HA -0.228 3.945 4.170 0.005 0.000 0.242 123 I C 2.836 178.904 176.117 -0.081 0.000 1.088 123 I CA 1.496 62.753 61.300 -0.071 0.000 1.357 123 I CB -0.344 37.600 38.000 -0.094 0.000 1.051 123 I HN 0.376 nan 8.210 nan 0.000 0.409 124 S N 0.896 116.520 115.700 -0.128 0.000 2.365 124 S HA -0.174 4.299 4.470 0.005 0.000 0.225 124 S C 2.036 176.597 174.600 -0.064 0.000 1.039 124 S CA 1.520 59.659 58.200 -0.102 0.000 1.033 124 S CB -0.310 62.813 63.200 -0.128 0.000 0.887 124 S HN 0.290 nan 8.310 nan 0.000 0.447 125 L N 0.789 121.976 121.223 -0.060 0.000 2.046 125 L HA -0.086 4.258 4.340 0.005 0.000 0.208 125 L C 2.362 179.222 176.870 -0.018 0.000 1.077 125 L CA 1.040 55.860 54.840 -0.033 0.000 0.747 125 L CB -0.527 41.517 42.059 -0.025 0.000 0.896 125 L HN 0.325 nan 8.230 nan 0.000 0.432 126 L N -0.732 120.483 121.223 -0.014 0.000 2.083 126 L HA -0.190 4.153 4.340 0.005 0.000 0.209 126 L C 2.675 179.544 176.870 -0.003 0.000 1.083 126 L CA 1.176 56.016 54.840 -0.001 0.000 0.752 126 L CB -0.508 41.557 42.059 0.010 0.000 0.899 126 L HN 0.180 nan 8.230 nan 0.000 0.433 127 R N 0.026 120.519 120.500 -0.012 0.000 2.280 127 R HA -0.044 4.300 4.340 0.005 0.000 0.207 127 R C 0.438 176.733 176.300 -0.009 0.000 1.043 127 R CA 0.525 56.620 56.100 -0.010 0.000 1.006 127 R CB -0.193 30.096 30.300 -0.018 0.000 0.885 127 R HN 0.351 nan 8.270 nan 0.000 0.467 128 N N 1.115 119.808 118.700 -0.011 0.000 2.453 128 N HA 0.045 4.788 4.740 0.005 0.000 0.270 128 N C -0.657 174.853 175.510 -0.000 0.000 1.195 128 N CA -0.074 52.972 53.050 -0.006 0.000 0.902 128 N CB 0.262 38.743 38.487 -0.010 0.000 1.186 128 N HN 0.036 nan 8.380 nan 0.000 0.510 129 N N 0.034 118.734 118.700 0.001 0.000 2.693 129 N HA -0.225 4.518 4.740 0.005 0.000 0.249 129 N C -0.450 175.060 175.510 -0.000 0.000 1.119 129 N CA 0.767 53.818 53.050 0.003 0.000 0.717 129 N CB -0.782 37.709 38.487 0.006 0.000 1.071 129 N HN 0.263 nan 8.380 nan 0.000 0.555 130 R N 0.104 120.602 120.500 -0.002 0.000 2.297 130 R HA 0.449 4.793 4.340 0.005 0.000 0.308 130 R C -0.051 176.243 176.300 -0.010 0.000 1.029 130 R CA -0.592 55.503 56.100 -0.008 0.000 0.929 130 R CB 0.999 31.299 30.300 -0.001 0.000 1.046 130 R HN -0.043 nan 8.270 nan 0.000 0.461 131 V N 4.523 124.422 119.914 -0.026 0.000 2.508 131 V HA 0.152 4.275 4.120 0.005 0.000 0.281 131 V C -0.131 175.958 176.094 -0.007 0.000 1.041 131 V CA -0.345 61.944 62.300 -0.018 0.000 1.016 131 V CB 1.429 33.231 31.823 -0.036 0.000 0.984 131 V HN 0.395 nan 8.190 nan 0.000 0.478 132 V N 7.486 127.408 119.914 0.013 0.000 2.328 132 V HA 0.413 4.537 4.120 0.005 0.000 0.278 132 V C 0.034 176.152 176.094 0.041 0.000 1.021 132 V CA -0.347 61.973 62.300 0.032 0.000 0.838 132 V CB 1.259 33.111 31.823 0.048 0.000 0.999 132 V HN 0.643 nan 8.190 nan 0.000 0.447 133 I N 6.219 126.812 120.570 0.039 0.000 2.342 133 I HA 0.355 4.528 4.170 0.005 0.000 0.291 133 I C -0.287 175.860 176.117 0.050 0.000 1.010 133 I CA -0.124 61.198 61.300 0.037 0.000 1.308 133 I CB 0.976 38.993 38.000 0.029 0.000 1.400 133 I HN 0.350 nan 8.210 nan 0.000 0.488 134 L N 6.332 127.576 121.223 0.035 0.000 2.294 134 L HA 0.472 4.815 4.340 0.005 0.000 0.283 134 L C -0.121 176.739 176.870 -0.016 0.000 1.015 134 L CA -0.146 54.703 54.840 0.016 0.000 0.831 134 L CB 1.142 43.188 42.059 -0.023 0.000 1.217 134 L HN 0.592 nan 8.230 nan 0.000 0.420 135 S N 1.642 117.337 115.700 -0.008 0.000 2.704 135 S HA 0.713 5.186 4.470 0.005 0.000 0.305 135 S C 0.725 175.307 174.600 -0.031 0.000 1.107 135 S CA 0.091 58.284 58.200 -0.011 0.000 0.993 135 S CB 1.819 65.023 63.200 0.008 0.000 1.110 135 S HN 0.817 nan 8.310 nan 0.000 0.534 136 A N 0.016 122.823 122.820 -0.021 0.000 2.860 136 A HA 0.035 4.358 4.320 0.005 0.000 0.267 136 A C 1.418 178.978 177.584 -0.040 0.000 1.421 136 A CA 1.350 53.372 52.037 -0.026 0.000 0.831 136 A CB -2.247 16.736 19.000 -0.029 0.000 1.041 136 A HN 2.499 nan 8.150 nan 0.000 0.623 137 G N -1.167 107.606 108.800 -0.045 0.000 2.634 137 G HA2 -0.243 3.720 3.960 0.005 0.000 0.309 137 G HA3 -0.243 3.720 3.960 0.005 0.000 0.309 137 G C 1.573 176.403 174.900 -0.117 0.000 1.265 137 G CA 2.412 47.479 45.100 -0.055 0.000 0.998 137 G HN 2.322 nan 8.290 nan 0.000 0.551 138 T N -1.664 112.822 114.554 -0.114 0.000 3.100 138 T HA 0.439 4.792 4.350 0.005 0.000 0.253 138 T C 2.414 177.023 174.700 -0.152 0.000 1.118 138 T CA 1.654 63.634 62.100 -0.200 0.000 1.058 138 T CB 0.272 68.930 68.868 -0.350 0.000 0.953 138 T HN 2.764 nan 8.240 nan 0.000 0.515 139 G N 1.234 109.986 108.800 -0.080 0.000 2.234 139 G HA2 -0.213 3.750 3.960 0.005 0.000 0.235 139 G HA3 -0.213 3.750 3.960 0.005 0.000 0.235 139 G C -0.034 174.866 174.900 0.001 0.000 0.997 139 G CA -0.120 44.954 45.100 -0.044 0.000 0.623 139 G HN 0.618 nan 8.290 nan 0.000 0.514 140 N N 1.286 119.994 118.700 0.013 0.000 2.404 140 N HA 0.628 5.371 4.740 0.005 0.000 0.297 140 N C -2.867 172.712 175.510 0.116 0.000 1.163 140 N CA -1.182 51.929 53.050 0.102 0.000 0.864 140 N CB 2.044 40.639 38.487 0.179 0.000 1.247 140 N HN 0.094 nan 8.380 nan 0.000 0.510 141 P HA 0.385 nan 4.420 nan 0.000 0.278 141 P C -0.470 176.587 177.300 -0.405 0.000 1.258 141 P CA -0.219 62.592 63.100 -0.483 0.000 0.811 141 P CB 0.329 31.333 31.700 -1.159 0.000 1.063 142 F N -3.581 116.349 119.950 -0.033 0.000 2.926 142 F HA -0.180 4.350 4.527 0.005 0.000 0.288 142 F C -0.406 175.132 175.800 -0.437 0.000 0.756 142 F CA 0.323 58.195 58.000 -0.213 0.000 1.292 142 F CB -3.066 35.761 39.000 -0.288 0.000 1.482 142 F HN 0.099 nan 8.300 nan 0.000 0.400 143 F N 0.075 120.083 119.950 0.096 0.000 2.518 143 F HA 0.537 5.068 4.527 0.007 0.000 0.323 143 F C 0.854 176.681 175.800 0.045 0.000 1.129 143 F CA -0.806 57.233 58.000 0.065 0.000 0.920 143 F CB 1.589 40.609 39.000 0.032 0.000 1.160 143 F HN -0.003 nan 8.300 nan 0.000 0.440 144 T N -1.621 113.056 114.554 0.205 0.000 2.813 144 T HA 0.096 4.449 4.350 0.005 0.000 0.297 144 T C 1.163 175.934 174.700 0.120 0.000 1.036 144 T CA -0.399 61.781 62.100 0.134 0.000 1.044 144 T CB 1.035 69.965 68.868 0.104 0.000 0.993 144 T HN 0.627 nan 8.240 nan 0.000 0.535 145 T N 0.852 115.456 114.554 0.084 0.000 2.833 145 T HA -0.096 4.257 4.350 0.005 0.000 0.269 145 T C 1.447 176.179 174.700 0.053 0.000 1.054 145 T CA 1.346 63.481 62.100 0.058 0.000 1.135 145 T CB -0.464 68.433 68.868 0.048 0.000 0.869 145 T HN 0.646 nan 8.240 nan 0.000 0.466 146 D N 1.082 121.523 120.400 0.068 0.000 2.097 146 D HA -0.047 4.596 4.640 0.005 0.000 0.195 146 D C 2.439 178.782 176.300 0.071 0.000 0.989 146 D CA 0.978 55.021 54.000 0.072 0.000 0.827 146 D CB -0.469 40.385 40.800 0.090 0.000 0.966 146 D HN 0.230 nan 8.370 nan 0.000 0.456 147 S N 0.276 116.036 115.700 0.100 0.000 2.370 147 S HA -0.179 4.294 4.470 0.005 0.000 0.226 147 S C 2.052 176.663 174.600 0.019 0.000 1.033 147 S CA 1.254 59.517 58.200 0.104 0.000 1.011 147 S CB -0.207 63.136 63.200 0.240 0.000 0.852 147 S HN 0.380 nan 8.310 nan 0.000 0.457 148 A N 1.309 124.133 122.820 0.007 0.000 1.898 148 A HA 0.126 4.449 4.320 0.005 0.000 0.216 148 A C 2.348 179.893 177.584 -0.064 0.000 1.181 148 A CA 1.700 53.701 52.037 -0.061 0.000 0.620 148 A CB -1.065 17.904 19.000 -0.052 0.000 0.819 148 A HN 0.524 nan 8.150 nan 0.000 0.442 149 A N -0.886 121.920 122.820 -0.023 0.000 1.902 149 A HA -0.176 4.147 4.320 0.005 0.000 0.217 149 A C 2.321 179.890 177.584 -0.025 0.000 1.181 149 A CA 1.766 53.793 52.037 -0.016 0.000 0.623 149 A CB -1.237 17.771 19.000 0.013 0.000 0.818 149 A HN 0.611 nan 8.150 nan 0.000 0.443 150 C N -1.395 117.892 119.300 -0.021 0.000 2.453 150 C HA 0.001 4.465 4.460 0.005 0.000 0.277 150 C C 2.527 177.468 174.990 -0.082 0.000 1.262 150 C CA 0.904 59.898 59.018 -0.039 0.000 1.718 150 C CB -1.457 26.268 27.740 -0.025 0.000 2.031 150 C HN 0.700 nan 8.230 nan 0.000 0.480 151 L N 1.529 122.692 121.223 -0.100 0.000 1.971 151 L HA -0.159 4.184 4.340 0.005 0.000 0.215 151 L C 2.659 179.455 176.870 -0.123 0.000 1.072 151 L CA 2.041 56.793 54.840 -0.147 0.000 0.758 151 L CB -0.679 41.275 42.059 -0.175 0.000 0.889 151 L HN 0.158 nan 8.230 nan 0.000 0.433 152 R N 0.326 120.757 120.500 -0.114 0.000 2.083 152 R HA -0.080 4.263 4.340 0.005 0.000 0.237 152 R C 2.287 178.586 176.300 -0.001 0.000 1.137 152 R CA 1.296 57.356 56.100 -0.068 0.000 0.951 152 R CB -1.907 28.332 30.300 -0.102 0.000 0.851 152 R HN 0.608 nan 8.270 nan 0.000 0.434 153 G N 1.230 110.015 108.800 -0.025 0.000 2.476 153 G HA2 -0.248 3.716 3.960 0.005 0.000 0.218 153 G HA3 -0.248 3.716 3.960 0.005 0.000 0.218 153 G C 1.644 176.534 174.900 -0.017 0.000 1.164 153 G CA 1.014 46.105 45.100 -0.014 0.000 0.768 153 G HN 0.304 nan 8.290 nan 0.000 0.560 154 I N 0.407 120.939 120.570 -0.064 0.000 2.252 154 I HA -0.116 4.057 4.170 0.005 0.000 0.245 154 I C 2.768 178.848 176.117 -0.061 0.000 1.102 154 I CA 1.204 62.444 61.300 -0.101 0.000 1.385 154 I CB -0.288 37.555 38.000 -0.262 0.000 1.064 154 I HN 0.250 nan 8.210 nan 0.000 0.414 155 E N 1.174 121.357 120.200 -0.028 0.000 2.051 155 E HA -0.203 4.150 4.350 0.005 0.000 0.192 155 E C 2.105 178.838 176.600 0.221 0.000 0.991 155 E CA 1.643 58.078 56.400 0.058 0.000 0.799 155 E CB -0.208 29.593 29.700 0.170 0.000 0.748 155 E HN 0.634 nan 8.360 nan 0.000 0.449 156 I N -1.110 119.582 120.570 0.203 0.000 3.444 156 I HA 0.070 4.243 4.170 0.005 0.000 0.287 156 I C -0.453 175.744 176.117 0.134 0.000 1.302 156 I CA 0.311 61.729 61.300 0.197 0.000 1.368 156 I CB -0.332 37.761 38.000 0.155 0.000 1.048 156 I HN -0.017 nan 8.210 nan 0.000 0.487 157 E N 0.982 121.245 120.200 0.104 0.000 2.320 157 E HA -0.187 4.166 4.350 0.005 0.000 0.234 157 E C 0.406 177.038 176.600 0.053 0.000 1.183 157 E CA 0.184 56.629 56.400 0.075 0.000 0.713 157 E CB -1.337 28.422 29.700 0.098 0.000 1.226 157 E HN 0.769 nan 8.360 nan 0.000 0.382 158 A N 0.278 123.119 122.820 0.034 0.000 2.386 158 A HA 0.261 4.584 4.320 0.005 0.000 0.248 158 A C 0.875 178.458 177.584 -0.001 0.000 1.082 158 A CA 0.408 52.451 52.037 0.009 0.000 0.789 158 A CB 0.289 19.281 19.000 -0.014 0.000 1.025 158 A HN 0.421 nan 8.150 nan 0.000 0.490 159 N N -0.941 117.749 118.700 -0.016 0.000 2.416 159 N HA 0.201 4.945 4.740 0.005 0.000 0.177 159 N C -0.161 175.284 175.510 -0.108 0.000 1.036 159 N CA 0.868 53.920 53.050 0.003 0.000 0.901 159 N CB 0.465 39.027 38.487 0.126 0.000 0.976 159 N HN 0.402 nan 8.380 nan 0.000 0.444 160 V N 0.134 119.905 119.914 -0.238 0.000 3.167 160 V HA 0.304 4.428 4.120 0.005 0.000 0.293 160 V C -1.679 174.298 176.094 -0.195 0.000 1.379 160 V CA -0.834 61.288 62.300 -0.298 0.000 1.019 160 V CB 2.137 33.511 31.823 -0.748 0.000 1.115 160 V HN -0.320 nan 8.190 nan 0.000 0.442 161 V N 6.479 126.332 119.914 -0.102 0.000 2.370 161 V HA 0.481 4.605 4.120 0.005 0.000 0.279 161 V C -0.075 176.017 176.094 -0.003 0.000 1.029 161 V CA -0.458 61.819 62.300 -0.039 0.000 0.870 161 V CB 1.419 33.244 31.823 0.004 0.000 0.984 161 V HN 0.648 nan 8.190 nan 0.000 0.451 162 L N 5.286 126.531 121.223 0.036 0.000 2.287 162 L HA 0.439 4.782 4.340 0.005 0.000 0.280 162 L C 0.521 177.543 176.870 0.253 0.000 1.055 162 L CA -0.281 54.658 54.840 0.164 0.000 0.863 162 L CB 0.631 42.778 42.059 0.147 0.000 1.245 162 L HN 0.596 nan 8.230 nan 0.000 0.432 163 K N 3.352 123.872 120.400 0.201 0.000 2.228 163 K HA 0.347 4.670 4.320 0.005 0.000 0.284 163 K C 0.143 176.713 176.600 -0.049 0.000 1.088 163 K CA -0.334 56.010 56.287 0.095 0.000 0.941 163 K CB 0.556 33.102 32.500 0.075 0.000 1.158 163 K HN 0.639 nan 8.250 nan 0.000 0.438 164 A N 3.845 126.564 122.820 -0.167 0.000 2.396 164 A HA 0.211 4.534 4.320 0.005 0.000 0.279 164 A C 0.252 177.609 177.584 -0.378 0.000 1.165 164 A CA -0.203 51.448 52.037 -0.644 0.000 0.824 164 A CB 0.130 18.893 19.000 -0.394 0.000 1.100 164 A HN 0.821 nan 8.150 nan 0.000 0.516 165 T N -0.247 114.059 114.554 -0.413 0.000 2.858 165 T HA 0.499 4.852 4.350 0.005 0.000 0.285 165 T C 0.619 175.226 174.700 -0.155 0.000 1.052 165 T CA -0.653 61.332 62.100 -0.192 0.000 1.009 165 T CB 1.248 70.055 68.868 -0.102 0.000 1.241 165 T HN 0.417 nan 8.240 nan 0.000 0.542 166 K N -0.366 119.992 120.400 -0.070 0.000 2.365 166 K HA 0.314 4.637 4.320 0.005 0.000 0.197 166 K C 0.329 176.929 176.600 -0.000 0.000 1.042 166 K CA 0.150 56.415 56.287 -0.036 0.000 0.987 166 K CB 0.158 32.647 32.500 -0.019 0.000 0.779 166 K HN 0.323 nan 8.250 nan 0.000 0.484 167 V N 1.264 121.193 119.914 0.025 0.000 2.834 167 V HA 0.042 4.165 4.120 0.005 0.000 0.313 167 V C 0.166 176.346 176.094 0.142 0.000 1.060 167 V CA -0.589 61.779 62.300 0.113 0.000 0.989 167 V CB 1.658 33.582 31.823 0.168 0.000 1.041 167 V HN 0.037 nan 8.190 nan 0.000 0.459 168 D N 1.721 122.284 120.400 0.272 0.000 3.060 168 D HA 0.443 5.086 4.640 0.005 0.000 0.245 168 D C 0.446 176.801 176.300 0.093 0.000 1.274 168 D CA 1.199 55.325 54.000 0.211 0.000 0.864 168 D CB -0.282 40.667 40.800 0.249 0.000 1.073 168 D HN 0.895 nan 8.370 nan 0.000 0.473 169 G N -0.948 107.882 108.800 0.051 0.000 2.362 169 G HA2 -0.122 3.842 3.960 0.005 0.000 0.517 169 G HA3 -0.122 3.842 3.960 0.005 0.000 0.517 169 G C -1.083 173.740 174.900 -0.129 0.000 1.256 169 G CA -0.430 44.622 45.100 -0.080 0.000 1.027 169 G HN 0.132 nan 8.290 nan 0.000 0.491 170 V N 0.685 120.500 119.914 -0.166 0.000 2.407 170 V HA 0.664 4.787 4.120 0.005 0.000 0.278 170 V C -0.212 175.831 176.094 -0.085 0.000 1.037 170 V CA -0.228 62.044 62.300 -0.047 0.000 0.900 170 V CB 0.838 32.649 31.823 -0.020 0.000 0.983 170 V HN 0.560 nan 8.190 nan 0.000 0.459 171 F N 2.267 122.328 119.950 0.186 0.000 2.450 171 F HA 0.365 4.895 4.527 0.006 0.000 0.332 171 F C 1.780 177.721 175.800 0.235 0.000 1.093 171 F CA -0.243 57.862 58.000 0.175 0.000 1.003 171 F CB 2.114 41.161 39.000 0.077 0.000 1.151 171 F HN 0.682 nan 8.300 nan 0.000 0.474 172 T N 0.174 114.937 114.554 0.349 0.000 2.652 172 T HA 0.087 4.440 4.350 0.005 0.000 0.267 172 T C 0.632 175.455 174.700 0.204 0.000 1.039 172 T CA 1.057 63.323 62.100 0.277 0.000 1.153 172 T CB -0.210 68.676 68.868 0.029 0.000 0.863 172 T HN 0.652 nan 8.240 nan 0.000 0.428 173 A N 0.344 123.264 122.820 0.167 0.000 2.556 173 A HA 0.521 4.844 4.320 0.005 0.000 0.294 173 A C -0.835 176.777 177.584 0.046 0.000 1.091 173 A CA -0.705 51.388 52.037 0.094 0.000 0.704 173 A CB 1.190 20.218 19.000 0.048 0.000 1.300 173 A HN 0.348 nan 8.150 nan 0.000 0.406 174 D N 1.225 121.611 120.400 -0.024 0.000 2.583 174 D HA 0.035 4.678 4.640 0.005 0.000 0.232 174 D C -1.533 174.645 176.300 -0.205 0.000 1.128 174 D CA -0.368 53.545 54.000 -0.146 0.000 0.859 174 D CB 1.013 41.752 40.800 -0.101 0.000 1.169 174 D HN 0.132 nan 8.370 nan 0.000 0.481 175 P HA 0.100 nan 4.420 nan 0.000 0.235 175 P C 0.307 177.488 177.300 -0.198 0.000 1.177 175 P CA 0.372 63.268 63.100 -0.340 0.000 0.785 175 P CB 0.431 31.727 31.700 -0.672 0.000 0.885 176 A N -0.436 122.275 122.820 -0.183 0.000 2.252 176 A HA 0.125 4.448 4.320 0.005 0.000 0.213 176 A C 1.485 179.022 177.584 -0.079 0.000 1.188 176 A CA 0.495 52.464 52.037 -0.113 0.000 0.863 176 A CB -0.081 18.856 19.000 -0.106 0.000 0.893 176 A HN -0.065 nan 8.150 nan 0.000 0.495 177 K N 0.535 120.886 120.400 -0.081 0.000 2.455 177 K HA 0.211 4.534 4.320 0.005 0.000 0.206 177 K C -1.115 175.459 176.600 -0.044 0.000 1.027 177 K CA 0.113 56.367 56.287 -0.054 0.000 1.113 177 K CB 0.552 33.023 32.500 -0.048 0.000 0.850 177 K HN 0.333 nan 8.250 nan 0.000 0.503 178 D N 0.401 120.771 120.400 -0.050 0.000 2.804 178 D HA 0.131 4.775 4.640 0.005 0.000 0.209 178 D C -2.261 174.020 176.300 -0.031 0.000 1.314 178 D CA -1.234 52.746 54.000 -0.034 0.000 0.894 178 D CB 2.060 42.844 40.800 -0.026 0.000 1.615 178 D HN -0.215 nan 8.370 nan 0.000 0.571 179 P HA -0.007 nan 4.420 nan 0.000 0.225 179 P C 1.014 178.310 177.300 -0.007 0.000 1.156 179 P CA 0.775 63.867 63.100 -0.014 0.000 0.787 179 P CB 0.063 31.756 31.700 -0.011 0.000 0.802 180 T N -2.700 111.850 114.554 -0.006 0.000 3.272 180 T HA 0.394 4.748 4.350 0.005 0.000 0.250 180 T C 0.703 175.404 174.700 0.001 0.000 1.082 180 T CA -0.439 61.659 62.100 -0.003 0.000 0.968 180 T CB -0.958 67.907 68.868 -0.006 0.000 1.015 180 T HN 0.037 nan 8.240 nan 0.000 0.563 181 A N 1.380 124.208 122.820 0.012 0.000 2.396 181 A HA 0.543 4.867 4.320 0.005 0.000 0.279 181 A C 0.291 177.930 177.584 0.092 0.000 1.165 181 A CA -0.401 51.664 52.037 0.047 0.000 0.824 181 A CB 0.013 19.029 19.000 0.027 0.000 1.100 181 A HN 0.444 nan 8.150 nan 0.000 0.516 182 T N 4.581 119.166 114.554 0.052 0.000 2.912 182 T HA 0.359 4.713 4.350 0.005 0.000 0.326 182 T C 0.240 174.895 174.700 -0.075 0.000 1.080 182 T CA -0.279 61.827 62.100 0.010 0.000 1.000 182 T CB 0.528 69.349 68.868 -0.078 0.000 1.008 182 T HN 0.808 nan 8.240 nan 0.000 0.473 183 M N 4.922 124.513 119.600 -0.015 0.000 2.394 183 M HA 0.063 4.546 4.480 0.005 0.000 0.394 183 M C -0.784 175.349 176.300 -0.279 0.000 1.611 183 M CA 0.236 55.251 55.300 -0.476 0.000 0.941 183 M CB -0.102 32.077 32.600 -0.703 0.000 2.094 183 M HN 0.512 nan 8.290 nan 0.000 0.485 184 Y N 3.625 123.789 120.300 -0.228 0.000 2.554 184 Y HA -0.112 4.442 4.550 0.006 0.000 0.353 184 Y C 1.377 177.206 175.900 -0.119 0.000 1.269 184 Y CA 0.827 58.853 58.100 -0.123 0.000 1.494 184 Y CB 0.325 38.728 38.460 -0.094 0.000 1.365 184 Y HN 0.766 nan 8.280 nan 0.000 0.664 185 E N -0.694 119.573 120.200 0.112 0.000 2.414 185 E HA 0.064 4.418 4.350 0.005 0.000 0.208 185 E C -0.513 176.117 176.600 0.049 0.000 0.820 185 E CA 0.102 56.529 56.400 0.044 0.000 1.143 185 E CB 0.763 30.477 29.700 0.023 0.000 1.150 185 E HN 0.645 nan 8.360 nan 0.000 0.540 186 Q N 0.425 120.267 119.800 0.070 0.000 2.391 186 Q HA 0.507 4.850 4.340 0.005 0.000 0.279 186 Q C -1.906 174.101 176.000 0.012 0.000 1.028 186 Q CA -0.529 55.290 55.803 0.027 0.000 0.836 186 Q CB 1.642 30.387 28.738 0.012 0.000 1.414 186 Q HN 0.047 nan 8.270 nan 0.000 0.397 187 L N 0.756 121.945 121.223 -0.056 0.000 2.301 187 L HA 0.739 5.082 4.340 0.005 0.000 0.249 187 L C -0.559 176.227 176.870 -0.141 0.000 1.069 187 L CA -0.874 53.903 54.840 -0.104 0.000 0.865 187 L CB 2.716 44.668 42.059 -0.178 0.000 1.467 187 L HN 0.916 nan 8.230 nan 0.000 0.419 188 T N -4.168 110.308 114.554 -0.131 0.000 2.924 188 T HA 0.420 4.773 4.350 0.005 0.000 0.291 188 T C 0.729 175.371 174.700 -0.096 0.000 1.045 188 T CA -0.515 61.468 62.100 -0.196 0.000 1.015 188 T CB 0.945 69.762 68.868 -0.084 0.000 1.103 188 T HN 0.417 nan 8.240 nan 0.000 0.496 189 Y N 0.934 121.295 120.300 0.101 0.000 2.114 189 Y HA -0.158 4.396 4.550 0.006 0.000 0.282 189 Y C 3.241 179.292 175.900 0.252 0.000 1.165 189 Y CA 1.687 59.918 58.100 0.218 0.000 1.148 189 Y CB -0.776 37.665 38.460 -0.032 0.000 0.972 189 Y HN 0.621 nan 8.280 nan 0.000 0.504 190 S N -0.234 115.623 115.700 0.263 0.000 2.370 190 S HA -0.257 4.217 4.470 0.005 0.000 0.226 190 S C 1.871 176.527 174.600 0.094 0.000 1.033 190 S CA 1.543 59.838 58.200 0.159 0.000 1.011 190 S CB -0.363 62.900 63.200 0.105 0.000 0.852 190 S HN 0.489 nan 8.310 nan 0.000 0.457 191 E N 0.470 120.702 120.200 0.054 0.000 2.153 191 E HA -0.114 4.240 4.350 0.005 0.000 0.194 191 E C 1.768 178.340 176.600 -0.047 0.000 0.988 191 E CA 0.896 57.293 56.400 -0.005 0.000 0.811 191 E CB 0.046 29.724 29.700 -0.037 0.000 0.746 191 E HN 0.300 nan 8.360 nan 0.000 0.466 192 V N 0.712 120.616 119.914 -0.017 0.000 2.488 192 V HA -0.191 3.932 4.120 0.005 0.000 0.246 192 V C 2.229 178.234 176.094 -0.148 0.000 1.046 192 V CA 1.094 63.324 62.300 -0.117 0.000 1.053 192 V CB -0.298 31.461 31.823 -0.106 0.000 0.679 192 V HN 0.312 nan 8.190 nan 0.000 0.458 193 L N -0.132 121.055 121.223 -0.060 0.000 2.027 193 L HA -0.167 4.177 4.340 0.005 0.000 0.206 193 L C 2.569 179.418 176.870 -0.035 0.000 1.074 193 L CA 1.895 56.702 54.840 -0.057 0.000 0.745 193 L CB -0.590 41.496 42.059 0.045 0.000 0.898 193 L HN 0.390 nan 8.230 nan 0.000 0.433 194 E N 0.962 121.157 120.200 -0.008 0.000 2.038 194 E HA -0.232 4.121 4.350 0.005 0.000 0.195 194 E C 1.751 178.342 176.600 -0.016 0.000 1.000 194 E CA 1.352 57.751 56.400 -0.003 0.000 0.803 194 E CB 0.138 29.844 29.700 0.010 0.000 0.750 194 E HN 0.350 nan 8.360 nan 0.000 0.448 195 K N 0.540 120.920 120.400 -0.033 0.000 2.551 195 K HA -0.009 4.314 4.320 0.005 0.000 0.192 195 K C -0.489 176.087 176.600 -0.040 0.000 1.027 195 K CA 0.273 56.544 56.287 -0.027 0.000 1.059 195 K CB 0.101 32.577 32.500 -0.040 0.000 0.831 195 K HN 0.190 nan 8.250 nan 0.000 0.508 196 E N 1.086 121.252 120.200 -0.058 0.000 2.183 196 E HA -0.221 4.132 4.350 0.005 0.000 0.196 196 E C -0.909 175.645 176.600 -0.077 0.000 1.364 196 E CA 0.195 56.554 56.400 -0.067 0.000 0.700 196 E CB -1.354 28.324 29.700 -0.037 0.000 1.106 196 E HN 0.339 nan 8.360 nan 0.000 0.347 197 L N 0.637 121.784 121.223 -0.126 0.000 2.325 197 L HA 0.302 4.645 4.340 0.005 0.000 0.279 197 L C 0.818 177.601 176.870 -0.145 0.000 1.054 197 L CA -0.512 54.258 54.840 -0.118 0.000 0.804 197 L CB 1.156 43.116 42.059 -0.165 0.000 1.200 197 L HN 0.040 nan 8.230 nan 0.000 0.436 198 K N 2.257 122.608 120.400 -0.081 0.000 2.150 198 K HA 0.219 4.542 4.320 0.005 0.000 0.261 198 K C 0.141 176.706 176.600 -0.059 0.000 1.127 198 K CA -0.214 56.029 56.287 -0.073 0.000 0.989 198 K CB 0.633 33.117 32.500 -0.026 0.000 1.475 198 K HN 0.502 nan 8.250 nan 0.000 0.391 199 V N 4.441 124.290 119.914 -0.107 0.000 2.436 199 V HA 0.087 4.210 4.120 0.005 0.000 0.240 199 V C 0.726 176.841 176.094 0.035 0.000 1.040 199 V CA 0.962 63.248 62.300 -0.024 0.000 1.052 199 V CB -0.194 31.630 31.823 0.002 0.000 0.707 199 V HN 0.852 nan 8.190 nan 0.000 0.469 200 M N -1.502 118.114 119.600 0.025 0.000 2.833 200 M HA 0.484 4.967 4.480 0.005 0.000 0.270 200 M C -1.437 174.899 176.300 0.061 0.000 1.209 200 M CA -0.945 54.401 55.300 0.077 0.000 0.826 200 M CB 1.299 33.991 32.600 0.153 0.000 1.657 200 M HN 0.061 nan 8.290 nan 0.000 0.492 201 D N 1.304 121.747 120.400 0.072 0.000 2.703 201 D HA -0.101 4.542 4.640 0.005 0.000 0.225 201 D C 0.465 176.827 176.300 0.103 0.000 1.119 201 D CA 0.224 54.265 54.000 0.068 0.000 0.845 201 D CB 0.889 41.736 40.800 0.079 0.000 1.182 201 D HN 0.746 nan 8.370 nan 0.000 0.493 202 L N 4.309 125.572 121.223 0.066 0.000 2.083 202 L HA -0.039 4.304 4.340 0.005 0.000 0.209 202 L C 2.207 179.167 176.870 0.149 0.000 1.083 202 L CA 2.463 57.359 54.840 0.095 0.000 0.752 202 L CB -1.009 41.073 42.059 0.039 0.000 0.899 202 L HN 0.617 nan 8.230 nan 0.000 0.433 203 A N -0.387 122.501 122.820 0.114 0.000 1.877 203 A HA -0.083 4.240 4.320 0.005 0.000 0.216 203 A C 2.472 180.150 177.584 0.157 0.000 1.186 203 A CA 1.809 53.923 52.037 0.128 0.000 0.620 203 A CB -1.220 17.850 19.000 0.116 0.000 0.822 203 A HN 0.580 nan 8.150 nan 0.000 0.443 204 A N -1.231 121.690 122.820 0.168 0.000 1.883 204 A HA -0.087 4.236 4.320 0.005 0.000 0.217 204 A C 2.070 179.743 177.584 0.148 0.000 1.186 204 A CA 1.680 53.808 52.037 0.151 0.000 0.624 204 A CB -0.774 18.316 19.000 0.149 0.000 0.822 204 A HN 0.624 nan 8.150 nan 0.000 0.444 205 F N 1.467 121.444 119.950 0.046 0.000 2.134 205 F HA -0.168 4.363 4.527 0.006 0.000 0.299 205 F C 2.555 178.354 175.800 -0.001 0.000 1.097 205 F CA 2.272 60.298 58.000 0.044 0.000 1.264 205 F CB -0.599 38.434 39.000 0.057 0.000 1.001 205 F HN 0.230 nan 8.300 nan 0.000 0.479 206 T N 1.066 115.697 114.554 0.129 0.000 2.720 206 T HA -0.222 4.131 4.350 0.005 0.000 0.268 206 T C 1.869 176.522 174.700 -0.079 0.000 1.037 206 T CA 1.456 63.562 62.100 0.010 0.000 1.144 206 T CB -0.621 68.289 68.868 0.071 0.000 0.864 206 T HN 0.176 nan 8.240 nan 0.000 0.444 207 L N 1.359 122.572 121.223 -0.016 0.000 2.017 207 L HA 0.037 4.380 4.340 0.005 0.000 0.208 207 L C 2.647 179.499 176.870 -0.030 0.000 1.073 207 L CA 1.871 56.723 54.840 0.019 0.000 0.745 207 L CB -1.125 40.942 42.059 0.014 0.000 0.894 207 L HN 0.250 nan 8.230 nan 0.000 0.432 208 A N -0.628 122.091 122.820 -0.170 0.000 1.898 208 A HA -0.217 4.106 4.320 0.005 0.000 0.216 208 A C 2.525 179.770 177.584 -0.565 0.000 1.181 208 A CA 1.619 53.503 52.037 -0.255 0.000 0.620 208 A CB -0.636 18.230 19.000 -0.223 0.000 0.819 208 A HN 0.480 nan 8.150 nan 0.000 0.442 209 R N -0.053 119.894 120.500 -0.922 0.000 2.082 209 R HA -0.195 4.148 4.340 0.005 0.000 0.234 209 R C 1.153 177.033 176.300 -0.700 0.000 1.136 209 R CA 2.131 57.398 56.100 -1.388 0.000 0.935 209 R CB -0.607 29.147 30.300 -0.910 0.000 0.842 209 R HN 0.380 nan 8.270 nan 0.000 0.430 210 D N -0.452 119.705 120.400 -0.406 0.000 2.309 210 D HA -0.110 4.534 4.640 0.005 0.000 0.212 210 D C 0.644 176.644 176.300 -0.500 0.000 0.968 210 D CA 1.218 54.999 54.000 -0.365 0.000 0.882 210 D CB -0.078 40.539 40.800 -0.305 0.000 0.918 210 D HN 0.528 nan 8.370 nan 0.000 0.503 211 H N -0.672 118.266 119.070 -0.221 0.000 2.674 211 H HA 0.275 4.834 4.556 0.004 0.000 0.274 211 H C -0.154 175.101 175.328 -0.121 0.000 1.121 211 H CA -0.324 55.638 56.048 -0.143 0.000 1.132 211 H CB 0.423 30.113 29.762 -0.119 0.000 1.606 211 H HN -0.147 nan 8.280 nan 0.000 0.558 212 K N 0.515 120.849 120.400 -0.110 0.000 3.077 212 K HA -0.195 4.128 4.320 0.005 0.000 0.264 212 K C -0.778 175.875 176.600 0.089 0.000 1.008 212 K CA 0.102 56.396 56.287 0.012 0.000 0.740 212 K CB -1.179 31.350 32.500 0.048 0.000 1.273 212 K HN 0.170 nan 8.250 nan 0.000 0.477 213 L N 0.969 122.221 121.223 0.049 0.000 2.259 213 L HA 0.323 4.667 4.340 0.005 0.000 0.288 213 L C -2.334 174.620 176.870 0.141 0.000 1.051 213 L CA -1.909 52.971 54.840 0.066 0.000 0.824 213 L CB 0.667 42.729 42.059 0.005 0.000 1.206 213 L HN -0.149 nan 8.230 nan 0.000 0.429 214 P HA 0.153 nan 4.420 nan 0.000 0.265 214 P C -0.904 176.428 177.300 0.052 0.000 1.193 214 P CA 0.521 63.676 63.100 0.091 0.000 0.765 214 P CB 0.416 32.155 31.700 0.065 0.000 0.823 215 I N 3.663 124.272 120.570 0.064 0.000 2.406 215 I HA 0.396 4.570 4.170 0.005 0.000 0.290 215 I C 0.580 176.740 176.117 0.071 0.000 0.999 215 I CA -0.665 60.678 61.300 0.072 0.000 1.124 215 I CB 1.966 40.041 38.000 0.126 0.000 1.289 215 I HN 0.098 nan 8.210 nan 0.000 0.441 216 R N 4.967 125.515 120.500 0.080 0.000 2.288 216 R HA 0.561 4.904 4.340 0.005 0.000 0.326 216 R C -1.135 175.288 176.300 0.205 0.000 0.959 216 R CA -0.631 55.541 56.100 0.120 0.000 0.834 216 R CB 1.926 32.283 30.300 0.095 0.000 1.157 216 R HN 0.371 nan 8.270 nan 0.000 0.470 217 V N 5.805 125.824 119.914 0.175 0.000 2.465 217 V HA 0.478 4.601 4.120 0.005 0.000 0.279 217 V C -0.109 176.132 176.094 0.245 0.000 1.045 217 V CA -0.288 62.113 62.300 0.168 0.000 0.938 217 V CB 0.348 32.224 31.823 0.088 0.000 0.986 217 V HN 0.669 nan 8.190 nan 0.000 0.467 218 F N 2.206 122.178 119.950 0.037 0.000 2.869 218 F HA 0.638 5.168 4.527 0.005 0.000 0.325 218 F C -0.834 174.996 175.800 0.050 0.000 1.184 218 F CA -1.212 56.812 58.000 0.039 0.000 0.951 218 F CB 1.958 40.981 39.000 0.038 0.000 1.421 218 F HN 0.287 nan 8.300 nan 0.000 0.501 219 N N 1.994 120.705 118.700 0.020 0.000 2.511 219 N HA 0.271 5.014 4.740 0.005 0.000 0.249 219 N C 0.325 175.800 175.510 -0.057 0.000 0.971 219 N CA -0.526 52.470 53.050 -0.090 0.000 0.938 219 N CB 1.569 40.097 38.487 0.069 0.000 1.131 219 N HN 0.919 nan 8.380 nan 0.000 0.505 220 M N 1.546 120.979 119.600 -0.279 0.000 2.374 220 M HA 0.030 4.513 4.480 0.005 0.000 0.264 220 M C 0.545 176.871 176.300 0.043 0.000 1.067 220 M CA 1.108 56.372 55.300 -0.060 0.000 1.103 220 M CB -0.091 32.430 32.600 -0.133 0.000 1.402 220 M HN 0.137 nan 8.290 nan 0.000 0.444 221 N N 1.494 120.203 118.700 0.016 0.000 2.376 221 N HA 0.023 4.766 4.740 0.005 0.000 0.177 221 N C 0.331 175.875 175.510 0.056 0.000 1.024 221 N CA 0.599 53.668 53.050 0.031 0.000 0.893 221 N CB 0.003 38.498 38.487 0.013 0.000 0.980 221 N HN 0.463 nan 8.380 nan 0.000 0.439 222 K N 2.758 123.207 120.400 0.081 0.000 2.336 222 K HA 0.126 4.450 4.320 0.005 0.000 0.290 222 K C -2.480 174.179 176.600 0.099 0.000 1.067 222 K CA -1.499 54.843 56.287 0.091 0.000 0.962 222 K CB 0.526 33.095 32.500 0.116 0.000 1.008 222 K HN -0.114 nan 8.250 nan 0.000 0.467 223 P HA -0.049 nan 4.420 nan 0.000 0.262 223 P C 0.392 177.731 177.300 0.064 0.000 1.182 223 P CA 0.794 63.932 63.100 0.064 0.000 0.761 223 P CB 0.674 32.401 31.700 0.045 0.000 0.795 224 G N 2.778 111.616 108.800 0.063 0.000 2.196 224 G HA2 -0.369 3.594 3.960 0.005 0.000 0.268 224 G HA3 -0.369 3.594 3.960 0.005 0.000 0.268 224 G C 1.216 176.142 174.900 0.044 0.000 0.975 224 G CA 0.581 45.708 45.100 0.045 0.000 0.648 224 G HN 0.682 nan 8.290 nan 0.000 0.538 225 A N -0.413 122.459 122.820 0.087 0.000 1.902 225 A HA 0.192 4.515 4.320 0.005 0.000 0.217 225 A C 2.379 179.936 177.584 -0.045 0.000 1.181 225 A CA 2.233 54.328 52.037 0.095 0.000 0.623 225 A CB -0.277 18.875 19.000 0.254 0.000 0.818 225 A HN 1.310 nan 8.150 nan 0.000 0.443 226 L N 0.154 121.358 121.223 -0.033 0.000 1.994 226 L HA -0.166 4.177 4.340 0.005 0.000 0.208 226 L C 2.526 179.296 176.870 -0.166 0.000 1.071 226 L CA 2.587 57.283 54.840 -0.241 0.000 0.745 226 L CB -0.627 41.422 42.059 -0.016 0.000 0.892 226 L HN 0.515 nan 8.230 nan 0.000 0.431 227 R N -0.641 119.823 120.500 -0.060 0.000 2.103 227 R HA -0.192 4.151 4.340 0.005 0.000 0.242 227 R C 2.350 178.621 176.300 -0.050 0.000 1.142 227 R CA 1.752 57.830 56.100 -0.038 0.000 0.960 227 R CB -0.236 30.058 30.300 -0.010 0.000 0.858 227 R HN 0.403 nan 8.270 nan 0.000 0.439 228 R N -0.010 120.457 120.500 -0.055 0.000 2.062 228 R HA -0.047 4.297 4.340 0.005 0.000 0.229 228 R C 2.387 178.648 176.300 -0.066 0.000 1.128 228 R CA 1.400 57.472 56.100 -0.047 0.000 0.960 228 R CB -0.481 29.805 30.300 -0.024 0.000 0.855 228 R HN 0.113 nan 8.270 nan 0.000 0.432 229 V N 1.040 120.877 119.914 -0.128 0.000 2.380 229 V HA -0.237 3.886 4.120 0.005 0.000 0.251 229 V C 2.408 178.498 176.094 -0.006 0.000 1.063 229 V CA 1.690 63.915 62.300 -0.125 0.000 1.055 229 V CB -0.371 31.230 31.823 -0.368 0.000 0.657 229 V HN 0.132 nan 8.190 nan 0.000 0.455 230 V N -0.792 119.113 119.914 -0.015 0.000 2.379 230 V HA -0.213 3.910 4.120 0.005 0.000 0.245 230 V C 2.376 178.452 176.094 -0.029 0.000 1.044 230 V CA 1.592 63.935 62.300 0.072 0.000 1.036 230 V CB -0.438 31.410 31.823 0.042 0.000 0.664 230 V HN 0.432 nan 8.190 nan 0.000 0.453 231 M N -0.462 119.109 119.600 -0.048 0.000 2.435 231 M HA -0.004 4.479 4.480 0.005 0.000 0.262 231 M C 1.928 178.165 176.300 -0.105 0.000 1.065 231 M CA 1.484 56.744 55.300 -0.067 0.000 1.076 231 M CB -1.336 31.236 32.600 -0.045 0.000 1.403 231 M HN 0.601 nan 8.290 nan 0.000 0.454 232 G N -0.087 108.639 108.800 -0.123 0.000 2.234 232 G HA2 -0.222 3.741 3.960 0.005 0.000 0.235 232 G HA3 -0.222 3.741 3.960 0.005 0.000 0.235 232 G C 0.126 174.981 174.900 -0.075 0.000 0.997 232 G CA 0.145 45.157 45.100 -0.147 0.000 0.623 232 G HN 0.471 nan 8.290 nan 0.000 0.514 233 E N 0.841 121.009 120.200 -0.053 0.000 2.458 233 E HA 0.228 4.581 4.350 0.005 0.000 0.264 233 E C 0.208 176.797 176.600 -0.018 0.000 1.097 233 E CA 0.374 56.755 56.400 -0.031 0.000 0.973 233 E CB 0.318 30.003 29.700 -0.024 0.000 0.963 233 E HN 0.299 nan 8.360 nan 0.000 0.451 234 K N 2.712 123.107 120.400 -0.007 0.000 2.180 234 K HA 0.127 4.450 4.320 0.005 0.000 0.250 234 K C -0.431 176.178 176.600 0.015 0.000 1.135 234 K CA -0.047 56.242 56.287 0.004 0.000 1.037 234 K CB 0.353 32.855 32.500 0.003 0.000 1.624 234 K HN 0.277 nan 8.250 nan 0.000 0.382 235 E N 1.168 121.381 120.200 0.022 0.000 2.183 235 E HA 0.289 4.642 4.350 0.005 0.000 0.271 235 E C 0.580 177.223 176.600 0.072 0.000 0.919 235 E CA -0.110 56.318 56.400 0.046 0.000 0.781 235 E CB 1.889 31.610 29.700 0.034 0.000 1.140 235 E HN 0.689 nan 8.360 nan 0.000 0.402 236 G N 2.983 111.835 108.800 0.085 0.000 2.606 236 G HA2 -0.272 3.691 3.960 0.005 0.000 0.285 236 G HA3 -0.272 3.691 3.960 0.005 0.000 0.285 236 G C -0.176 174.747 174.900 0.038 0.000 1.311 236 G CA 0.133 45.279 45.100 0.077 0.000 0.922 236 G HN 0.502 nan 8.290 nan 0.000 0.559 237 T N 0.285 114.861 114.554 0.037 0.000 2.907 237 T HA 0.551 4.905 4.350 0.005 0.000 0.284 237 T C 0.087 174.818 174.700 0.051 0.000 1.004 237 T CA -0.001 62.115 62.100 0.028 0.000 1.063 237 T CB 1.785 70.658 68.868 0.007 0.000 0.992 237 T HN 0.936 nan 8.240 nan 0.000 0.483 238 L N 2.812 124.057 121.223 0.036 0.000 2.330 238 L HA 0.747 5.090 4.340 0.005 0.000 0.271 238 L C -1.399 175.463 176.870 -0.013 0.000 1.013 238 L CA -0.646 54.213 54.840 0.033 0.000 0.816 238 L CB 1.082 43.166 42.059 0.041 0.000 1.287 238 L HN 0.647 nan 8.230 nan 0.000 0.435 239 I N 3.971 124.517 120.570 -0.040 0.000 2.497 239 I HA 0.490 4.663 4.170 0.005 0.000 0.284 239 I C -0.758 175.157 176.117 -0.336 0.000 1.060 239 I CA -0.207 60.998 61.300 -0.158 0.000 1.071 239 I CB 1.693 39.659 38.000 -0.057 0.000 1.216 239 I HN 0.745 nan 8.210 nan 0.000 0.442 240 T N 1.427 115.719 114.554 -0.436 0.000 2.778 240 T HA 0.810 5.163 4.350 0.005 0.000 0.293 240 T C -0.725 173.721 174.700 -0.422 0.000 1.144 240 T CA -0.877 60.985 62.100 -0.396 0.000 1.010 240 T CB 3.140 71.944 68.868 -0.106 0.000 1.325 240 T HN 0.660 nan 8.240 nan 0.000 0.515 241 E N 0.000 120.141 120.200 -0.098 0.000 2.725 241 E HA 0.000 4.353 4.350 0.005 0.000 0.291 241 E CA 0.000 56.416 56.400 0.027 0.000 0.976 241 E CB 0.000 29.725 29.700 0.042 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440