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 3h3f_1_D DATA FIRST_RESID 1 DATA SEQUENCE AALKDQLIHN LLKEEHVPQN KITVVGVGAV GMACAISILM KDLADELALV DATA SEQUENCE DVMEDKLKGE MMDLQHGSLF LRTPKIVSGK DYSVTANSKL VIITAGARQQ DATA SEQUENCE EGESRLNLVQ RNVNIFKFII PNVVKYSPHC KLLVVSNPVD ILTYVAWKIS DATA SEQUENCE GFPKNRVIGS GCNLDSARFR YLMGERLGVH ALSCHGWILG EHGDSSVPVW DATA SEQUENCE SGMNVAGVSL KTLHPELGTD ADKEQWKQVH KQVVDSAYEV IKLKGYTTWA DATA SEQUENCE IGLSVADLAE SIMKNLRRVH PISTMLKGLY GIKEDVFLSV PCVLGQNGIS DATA SEQUENCE DVVKVTLTSE EEAHLKKSAD TLWGIQKELQ F VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 A N 0.126 122.948 122.820 0.005 0.000 2.386 2 A HA 0.529 4.861 4.320 0.020 0.000 0.248 2 A C 1.094 178.681 177.584 0.004 0.000 1.082 2 A CA 0.433 52.472 52.037 0.003 0.000 0.789 2 A CB 0.157 19.157 19.000 0.001 0.000 1.025 2 A HN 1.243 nan 8.150 nan 0.000 0.490 3 L N 1.415 122.639 121.223 0.003 0.000 2.109 3 L HA -0.035 4.317 4.340 0.020 0.000 0.207 3 L C 2.235 179.108 176.870 0.005 0.000 1.086 3 L CA 2.278 57.120 54.840 0.003 0.000 0.760 3 L CB -0.619 41.440 42.059 0.001 0.000 0.910 3 L HN 0.897 nan 8.230 nan 0.000 0.437 4 K N -0.629 119.773 120.400 0.002 0.000 2.152 4 K HA -0.189 4.143 4.320 0.020 0.000 0.206 4 K C 1.227 177.831 176.600 0.006 0.000 1.048 4 K CA 1.947 58.235 56.287 0.002 0.000 0.933 4 K CB -0.072 32.426 32.500 -0.002 0.000 0.721 4 K HN 0.480 nan 8.250 nan 0.000 0.447 5 D N -0.241 120.164 120.400 0.008 0.000 2.355 5 D HA -0.061 4.591 4.640 0.020 0.000 0.206 5 D C 1.581 177.899 176.300 0.030 0.000 1.010 5 D CA 0.513 54.523 54.000 0.016 0.000 0.875 5 D CB 0.084 40.890 40.800 0.011 0.000 0.966 5 D HN 0.382 nan 8.370 nan 0.000 0.512 6 Q N 0.144 119.957 119.800 0.022 0.000 2.297 6 Q HA -0.025 4.327 4.340 0.020 0.000 0.204 6 Q C 1.881 177.896 176.000 0.025 0.000 0.962 6 Q CA 0.573 56.390 55.803 0.023 0.000 0.879 6 Q CB 0.250 28.997 28.738 0.014 0.000 0.947 6 Q HN 0.149 nan 8.270 nan 0.000 0.462 7 L N -0.245 120.992 121.223 0.023 0.000 2.221 7 L HA 0.135 4.487 4.340 0.020 0.000 0.202 7 L C 0.175 177.065 176.870 0.034 0.000 1.074 7 L CA 0.767 55.620 54.840 0.022 0.000 0.795 7 L CB 0.641 42.708 42.059 0.013 0.000 0.960 7 L HN -0.011 nan 8.230 nan 0.000 0.458 8 I N 0.113 120.705 120.570 0.037 0.000 2.378 8 I HA 0.206 4.388 4.170 0.020 0.000 0.291 8 I C -0.421 175.742 176.117 0.076 0.000 0.992 8 I CA -0.427 60.901 61.300 0.046 0.000 1.154 8 I CB 0.848 38.860 38.000 0.019 0.000 1.315 8 I HN 0.133 nan 8.210 nan 0.000 0.448 9 H N 5.944 125.014 119.070 0.001 0.000 2.705 9 H HA 0.186 4.754 4.556 0.020 0.000 0.291 9 H C -0.298 175.032 175.328 0.002 0.000 1.085 9 H CA -0.305 55.743 56.048 0.002 0.000 1.357 9 H CB 0.902 30.665 29.762 0.001 0.000 1.419 9 H HN 0.634 nan 8.280 nan 0.000 0.462 10 N N 4.105 122.581 118.700 -0.374 0.000 2.513 10 N HA -0.024 4.728 4.740 0.020 0.000 0.268 10 N C 0.145 175.471 175.510 -0.307 0.000 1.180 10 N CA -0.142 52.757 53.050 -0.253 0.000 0.948 10 N CB 0.725 39.098 38.487 -0.189 0.000 1.083 10 N HN 0.601 nan 8.380 nan 0.000 0.455 11 L N 2.687 123.841 121.223 -0.115 0.000 2.858 11 L HA 0.542 4.895 4.340 0.020 0.000 0.251 11 L C -0.901 175.949 176.870 -0.032 0.000 1.149 11 L CA -0.096 54.717 54.840 -0.045 0.000 0.955 11 L CB -0.012 42.063 42.059 0.026 0.000 1.289 11 L HN 0.702 nan 8.230 nan 0.000 0.542 12 L N -1.431 119.765 121.223 -0.044 0.000 2.940 12 L HA 0.361 4.713 4.340 0.020 0.000 0.247 12 L C -2.082 174.776 176.870 -0.020 0.000 0.970 12 L CA -0.520 54.306 54.840 -0.023 0.000 1.003 12 L CB 1.089 43.142 42.059 -0.010 0.000 1.552 12 L HN -0.195 nan 8.230 nan 0.000 0.432 13 K N 3.504 123.897 120.400 -0.011 0.000 2.578 13 K HA 0.500 4.832 4.320 0.020 0.000 0.250 13 K C -0.926 175.681 176.600 0.011 0.000 0.955 13 K CA -0.553 55.733 56.287 -0.003 0.000 0.825 13 K CB 1.636 34.129 32.500 -0.012 0.000 1.151 13 K HN 0.708 nan 8.250 nan 0.000 0.432 14 E N 0.340 120.557 120.200 0.028 0.000 3.181 14 E HA -0.143 4.219 4.350 0.020 0.000 0.293 14 E C -0.683 175.956 176.600 0.065 0.000 0.936 14 E CA 0.766 57.198 56.400 0.053 0.000 0.975 14 E CB -1.010 28.709 29.700 0.033 0.000 1.496 14 E HN 0.595 nan 8.360 nan 0.000 0.429 15 E N 1.161 121.389 120.200 0.047 0.000 2.222 15 E HA 0.030 4.392 4.350 0.020 0.000 0.312 15 E C 0.121 176.759 176.600 0.064 0.000 1.263 15 E CA 0.209 56.635 56.400 0.044 0.000 1.356 15 E CB -0.557 29.154 29.700 0.017 0.000 1.180 15 E HN 0.197 nan 8.360 nan 0.000 0.494 16 H N 1.401 120.471 119.070 0.000 0.000 2.746 16 H HA 0.314 4.881 4.556 0.019 0.000 0.269 16 H C -1.094 174.236 175.328 0.003 0.000 1.248 16 H CA -0.613 55.435 56.048 0.000 0.000 1.258 16 H CB 0.173 29.933 29.762 -0.004 0.000 1.441 16 H HN 0.087 nan 8.280 nan 0.000 0.508 17 V N 8.467 128.478 119.914 0.162 0.000 2.357 17 V HA 0.430 4.562 4.120 0.020 0.000 0.284 17 V C -2.363 173.789 176.094 0.097 0.000 1.018 17 V CA -1.836 60.553 62.300 0.149 0.000 0.841 17 V CB 1.566 33.434 31.823 0.075 0.000 0.991 17 V HN 0.606 nan 8.190 nan 0.000 0.437 18 P HA 0.208 nan 4.420 nan 0.000 0.269 18 P C -0.202 177.126 177.300 0.047 0.000 1.215 18 P CA 0.027 63.192 63.100 0.109 0.000 0.780 18 P CB 1.038 32.820 31.700 0.138 0.000 0.898 19 Q N 1.015 120.827 119.800 0.020 0.000 2.287 19 Q HA 0.100 4.452 4.340 0.020 0.000 0.201 19 Q C 0.331 176.345 176.000 0.022 0.000 0.946 19 Q CA 1.033 56.843 55.803 0.012 0.000 0.868 19 Q CB 0.178 28.910 28.738 -0.009 0.000 0.967 19 Q HN 0.575 nan 8.270 nan 0.000 0.516 20 N N 1.725 120.440 118.700 0.025 0.000 2.914 20 N HA 0.147 4.899 4.740 0.020 0.000 0.304 20 N C -0.730 174.801 175.510 0.035 0.000 1.727 20 N CA -0.037 53.031 53.050 0.029 0.000 0.986 20 N CB 1.293 39.795 38.487 0.024 0.000 1.297 20 N HN 0.091 nan 8.380 nan 0.000 0.490 21 K N 1.531 121.956 120.400 0.041 0.000 2.144 21 K HA 0.462 4.794 4.320 0.020 0.000 0.270 21 K C -0.663 175.959 176.600 0.037 0.000 1.005 21 K CA -0.162 56.149 56.287 0.040 0.000 0.932 21 K CB 1.046 33.573 32.500 0.045 0.000 1.021 21 K HN 0.173 nan 8.250 nan 0.000 0.462 22 I N 1.977 122.565 120.570 0.029 0.000 2.730 22 I HA 0.232 4.414 4.170 0.020 0.000 0.298 22 I C -0.641 175.485 176.117 0.014 0.000 1.089 22 I CA -0.880 60.436 61.300 0.027 0.000 1.041 22 I CB 2.590 40.606 38.000 0.026 0.000 1.235 22 I HN 0.587 nan 8.210 nan 0.000 0.423 23 T N 4.355 118.918 114.554 0.014 0.000 2.841 23 T HA 0.496 4.858 4.350 0.020 0.000 0.283 23 T C -0.598 174.098 174.700 -0.006 0.000 1.000 23 T CA -0.444 61.652 62.100 -0.007 0.000 0.977 23 T CB 2.028 70.894 68.868 -0.002 0.000 0.979 23 T HN 0.170 nan 8.240 nan 0.000 0.446 24 V N 3.847 123.746 119.914 -0.025 0.000 2.384 24 V HA 0.370 4.502 4.120 0.020 0.000 0.287 24 V C -0.070 175.997 176.094 -0.046 0.000 1.020 24 V CA -0.760 61.525 62.300 -0.024 0.000 0.850 24 V CB 1.657 33.467 31.823 -0.021 0.000 0.987 24 V HN 0.695 nan 8.190 nan 0.000 0.436 25 V N 4.540 124.434 119.914 -0.033 0.000 2.368 25 V HA 0.791 4.923 4.120 0.020 0.000 0.266 25 V C 0.678 176.759 176.094 -0.022 0.000 1.045 25 V CA 0.486 62.765 62.300 -0.036 0.000 0.899 25 V CB 0.639 32.465 31.823 0.004 0.000 1.006 25 V HN 1.252 nan 8.190 nan 0.000 0.470 26 G N 3.796 112.578 108.800 -0.030 0.000 3.373 26 G HA2 0.008 3.980 3.960 0.020 0.000 0.685 26 G HA3 0.008 3.980 3.960 0.020 0.000 0.685 26 G C -0.507 174.368 174.900 -0.041 0.000 1.166 26 G CA -0.367 44.719 45.100 -0.022 0.000 1.063 26 G HN 1.606 nan 8.290 nan 0.000 0.481 27 V N 1.563 121.446 119.914 -0.052 0.000 2.894 27 V HA 0.757 4.889 4.120 0.020 0.000 0.373 27 V C 1.196 177.240 176.094 -0.085 0.000 1.286 27 V CA 0.668 62.929 62.300 -0.065 0.000 1.331 27 V CB 0.134 31.919 31.823 -0.062 0.000 1.415 27 V HN 1.611 nan 8.190 nan 0.000 0.585 28 G N 0.164 108.908 108.800 -0.093 0.000 2.553 28 G HA2 0.454 4.426 3.960 0.020 0.000 0.278 28 G HA3 0.454 4.426 3.960 0.020 0.000 0.278 28 G C 1.171 175.957 174.900 -0.189 0.000 1.349 28 G CA -0.083 44.932 45.100 -0.142 0.000 1.037 28 G HN 0.794 nan 8.290 nan 0.000 0.508 29 A N -1.391 121.250 122.820 -0.298 0.000 1.997 29 A HA -0.059 4.273 4.320 0.020 0.000 0.221 29 A C 2.425 179.859 177.584 -0.251 0.000 1.172 29 A CA 2.217 54.034 52.037 -0.367 0.000 0.645 29 A CB -0.521 18.083 19.000 -0.659 0.000 0.813 29 A HN 0.481 nan 8.150 nan 0.000 0.454 30 V N -0.830 118.983 119.914 -0.167 0.000 2.535 30 V HA -0.039 4.094 4.120 0.020 0.000 0.246 30 V C 2.761 178.809 176.094 -0.077 0.000 1.045 30 V CA 1.533 63.770 62.300 -0.105 0.000 1.058 30 V CB -1.083 30.706 31.823 -0.056 0.000 0.689 30 V HN 0.593 nan 8.190 nan 0.000 0.461 31 G N -0.093 108.663 108.800 -0.074 0.000 2.421 31 G HA2 -0.231 3.741 3.960 0.020 0.000 0.216 31 G HA3 -0.231 3.741 3.960 0.020 0.000 0.216 31 G C 1.507 176.380 174.900 -0.045 0.000 1.171 31 G CA 0.936 46.007 45.100 -0.049 0.000 0.775 31 G HN 0.298 nan 8.290 nan 0.000 0.543 32 M N 1.229 120.789 119.600 -0.066 0.000 2.213 32 M HA 0.119 4.611 4.480 0.020 0.000 0.263 32 M C 2.878 179.171 176.300 -0.012 0.000 1.062 32 M CA 0.922 56.195 55.300 -0.045 0.000 1.105 32 M CB -1.241 31.321 32.600 -0.064 0.000 1.385 32 M HN 0.323 nan 8.290 nan 0.000 0.417 33 A N -0.458 122.334 122.820 -0.047 0.000 1.872 33 A HA -0.131 4.201 4.320 0.020 0.000 0.214 33 A C 2.505 180.129 177.584 0.065 0.000 1.187 33 A CA 1.545 53.594 52.037 0.021 0.000 0.614 33 A CB -1.168 17.781 19.000 -0.086 0.000 0.826 33 A HN 0.560 nan 8.150 nan 0.000 0.442 34 C N -0.559 118.756 119.300 0.026 0.000 2.413 34 C HA -0.006 4.466 4.460 0.020 0.000 0.276 34 C C 3.250 178.262 174.990 0.037 0.000 1.248 34 C CA 0.783 59.820 59.018 0.032 0.000 1.742 34 C CB -1.515 26.234 27.740 0.014 0.000 2.017 34 C HN 0.688 nan 8.230 nan 0.000 0.481 35 A N 0.231 123.067 122.820 0.028 0.000 1.877 35 A HA -0.147 4.185 4.320 0.020 0.000 0.216 35 A C 2.031 179.645 177.584 0.050 0.000 1.186 35 A CA 1.797 53.851 52.037 0.028 0.000 0.620 35 A CB -0.619 18.388 19.000 0.012 0.000 0.822 35 A HN 0.452 nan 8.150 nan 0.000 0.443 36 I N 0.169 120.784 120.570 0.075 0.000 2.226 36 I HA -0.164 4.018 4.170 0.020 0.000 0.245 36 I C 2.460 178.630 176.117 0.088 0.000 1.100 36 I CA 1.980 63.337 61.300 0.095 0.000 1.374 36 I CB -0.283 37.803 38.000 0.143 0.000 1.057 36 I HN 0.243 nan 8.210 nan 0.000 0.413 37 S N 0.358 116.116 115.700 0.097 0.000 2.382 37 S HA -0.100 4.382 4.470 0.020 0.000 0.228 37 S C 2.075 176.711 174.600 0.060 0.000 1.027 37 S CA 1.601 59.850 58.200 0.081 0.000 0.991 37 S CB -0.455 62.798 63.200 0.089 0.000 0.823 37 S HN 0.453 nan 8.310 nan 0.000 0.469 38 I N 1.203 121.805 120.570 0.053 0.000 2.252 38 I HA -0.168 4.015 4.170 0.020 0.000 0.245 38 I C 2.027 178.169 176.117 0.043 0.000 1.102 38 I CA 1.055 62.381 61.300 0.043 0.000 1.385 38 I CB -0.329 37.692 38.000 0.035 0.000 1.064 38 I HN 0.216 nan 8.210 nan 0.000 0.414 39 L N -0.251 121.000 121.223 0.046 0.000 2.083 39 L HA -0.203 4.149 4.340 0.020 0.000 0.209 39 L C 2.396 179.296 176.870 0.050 0.000 1.083 39 L CA 1.450 56.318 54.840 0.047 0.000 0.752 39 L CB -0.353 41.736 42.059 0.050 0.000 0.899 39 L HN 0.263 nan 8.230 nan 0.000 0.433 40 M N -1.208 118.424 119.600 0.052 0.000 2.618 40 M HA -0.057 4.436 4.480 0.020 0.000 0.240 40 M C 1.331 177.657 176.300 0.043 0.000 1.123 40 M CA 0.960 56.289 55.300 0.049 0.000 1.060 40 M CB -0.009 32.618 32.600 0.044 0.000 1.535 40 M HN 0.070 nan 8.290 nan 0.000 0.507 41 K N 0.148 120.574 120.400 0.042 0.000 2.358 41 K HA 0.047 4.380 4.320 0.020 0.000 0.197 41 K C -0.607 176.016 176.600 0.037 0.000 1.025 41 K CA -0.075 56.235 56.287 0.039 0.000 1.104 41 K CB 0.486 33.010 32.500 0.041 0.000 0.855 41 K HN 0.078 nan 8.250 nan 0.000 0.531 42 D N 0.968 121.390 120.400 0.038 0.000 2.737 42 D HA -0.178 4.474 4.640 0.020 0.000 0.238 42 D C -0.014 176.306 176.300 0.032 0.000 1.157 42 D CA 0.745 54.765 54.000 0.034 0.000 0.694 42 D CB -1.182 39.637 40.800 0.032 0.000 1.021 42 D HN 0.256 nan 8.370 nan 0.000 0.420 43 L N -1.577 119.665 121.223 0.033 0.000 2.693 43 L HA 0.455 4.807 4.340 0.020 0.000 0.235 43 L C 1.033 177.922 176.870 0.030 0.000 1.127 43 L CA 0.221 55.080 54.840 0.032 0.000 0.914 43 L CB 0.428 42.507 42.059 0.034 0.000 1.193 43 L HN 0.255 nan 8.230 nan 0.000 0.502 44 A N 0.041 122.879 122.820 0.030 0.000 2.475 44 A HA 0.513 4.845 4.320 0.020 0.000 0.301 44 A C -0.491 177.110 177.584 0.029 0.000 1.059 44 A CA -0.432 51.622 52.037 0.029 0.000 0.710 44 A CB 1.058 20.075 19.000 0.029 0.000 1.288 44 A HN 0.174 nan 8.150 nan 0.000 0.408 45 D N 0.398 120.817 120.400 0.031 0.000 2.349 45 D HA 0.144 4.797 4.640 0.020 0.000 0.214 45 D C 0.231 176.560 176.300 0.048 0.000 1.063 45 D CA 0.471 54.492 54.000 0.036 0.000 0.847 45 D CB 0.419 41.238 40.800 0.031 0.000 0.933 45 D HN 0.635 nan 8.370 nan 0.000 0.513 46 E N -0.646 119.578 120.200 0.041 0.000 2.381 46 E HA 0.427 4.789 4.350 0.020 0.000 0.286 46 E C -2.270 174.342 176.600 0.019 0.000 0.960 46 E CA -0.956 55.464 56.400 0.034 0.000 0.793 46 E CB 1.438 31.165 29.700 0.046 0.000 1.225 46 E HN 0.023 nan 8.360 nan 0.000 0.420 47 L N 3.360 124.586 121.223 0.006 0.000 2.381 47 L HA 0.890 5.242 4.340 0.020 0.000 0.274 47 L C -1.570 175.286 176.870 -0.023 0.000 0.988 47 L CA -0.292 54.546 54.840 -0.003 0.000 0.824 47 L CB 1.630 43.689 42.059 0.000 0.000 1.263 47 L HN 0.643 nan 8.230 nan 0.000 0.410 48 A N 5.708 128.507 122.820 -0.035 0.000 2.350 48 A HA 0.854 5.186 4.320 0.020 0.000 0.324 48 A C -1.432 176.107 177.584 -0.075 0.000 1.118 48 A CA -0.582 51.417 52.037 -0.063 0.000 0.783 48 A CB 1.082 20.035 19.000 -0.078 0.000 1.236 48 A HN 0.698 nan 8.150 nan 0.000 0.457 49 L N 2.251 123.418 121.223 -0.093 0.000 2.329 49 L HA 0.718 5.070 4.340 0.020 0.000 0.279 49 L C -0.431 176.346 176.870 -0.156 0.000 1.014 49 L CA -1.058 53.721 54.840 -0.101 0.000 0.814 49 L CB 1.856 43.867 42.059 -0.080 0.000 1.257 49 L HN 0.609 nan 8.230 nan 0.000 0.424 50 V N -1.650 118.151 119.914 -0.188 0.000 2.864 50 V HA 0.829 4.961 4.120 0.020 0.000 0.314 50 V C -1.087 174.917 176.094 -0.151 0.000 1.073 50 V CA -0.464 61.676 62.300 -0.266 0.000 0.956 50 V CB 2.256 33.733 31.823 -0.578 0.000 1.023 50 V HN 0.774 nan 8.190 nan 0.000 0.435 51 D N 0.166 120.501 120.400 -0.108 0.000 2.728 51 D HA 0.319 4.971 4.640 0.020 0.000 0.249 51 D C 0.249 176.550 176.300 0.002 0.000 1.225 51 D CA 0.172 54.153 54.000 -0.032 0.000 0.748 51 D CB 2.415 43.189 40.800 -0.043 0.000 1.326 51 D HN 0.706 nan 8.370 nan 0.000 0.426 52 V N -0.699 119.230 119.914 0.024 0.000 2.878 52 V HA 0.269 4.402 4.120 0.020 0.000 0.250 52 V C 1.311 177.398 176.094 -0.012 0.000 1.075 52 V CA 0.492 62.800 62.300 0.014 0.000 1.096 52 V CB -0.519 31.299 31.823 -0.010 0.000 0.724 52 V HN 0.456 nan 8.190 nan 0.000 0.467 53 M N 1.610 121.199 119.600 -0.019 0.000 2.350 53 M HA 0.211 4.703 4.480 0.020 0.000 0.338 53 M C 0.950 177.233 176.300 -0.029 0.000 1.559 53 M CA 0.355 55.639 55.300 -0.026 0.000 1.217 53 M CB 0.566 33.147 32.600 -0.031 0.000 1.808 53 M HN 0.338 nan 8.290 nan 0.000 0.458 54 E N 1.292 121.477 120.200 -0.026 0.000 2.158 54 E HA -0.144 4.218 4.350 0.020 0.000 0.191 54 E C 0.728 177.310 176.600 -0.030 0.000 0.982 54 E CA 0.867 57.251 56.400 -0.027 0.000 0.823 54 E CB 0.305 29.992 29.700 -0.021 0.000 0.766 54 E HN 0.696 nan 8.360 nan 0.000 0.468 55 D N 0.824 121.207 120.400 -0.027 0.000 2.120 55 D HA -0.099 4.553 4.640 0.020 0.000 0.202 55 D C 1.773 178.054 176.300 -0.031 0.000 0.972 55 D CA 0.869 54.853 54.000 -0.026 0.000 0.837 55 D CB -0.100 40.687 40.800 -0.021 0.000 0.989 55 D HN -0.028 nan 8.370 nan 0.000 0.469 56 K N 0.259 120.639 120.400 -0.033 0.000 2.063 56 K HA -0.172 4.160 4.320 0.020 0.000 0.208 56 K C 2.044 178.617 176.600 -0.045 0.000 1.048 56 K CA 0.842 57.106 56.287 -0.039 0.000 0.928 56 K CB -0.153 32.321 32.500 -0.043 0.000 0.713 56 K HN 0.009 nan 8.250 nan 0.000 0.442 57 L N 1.585 122.780 121.223 -0.046 0.000 1.973 57 L HA -0.143 4.209 4.340 0.020 0.000 0.208 57 L C 2.203 179.039 176.870 -0.056 0.000 1.073 57 L CA 2.004 56.812 54.840 -0.054 0.000 0.746 57 L CB -0.808 41.218 42.059 -0.055 0.000 0.891 57 L HN 0.088 nan 8.230 nan 0.000 0.433 58 K N -0.619 119.751 120.400 -0.051 0.000 2.077 58 K HA -0.206 4.126 4.320 0.020 0.000 0.213 58 K C 1.895 178.461 176.600 -0.056 0.000 1.051 58 K CA 2.005 58.261 56.287 -0.051 0.000 0.929 58 K CB -0.876 31.601 32.500 -0.039 0.000 0.715 58 K HN 0.568 nan 8.250 nan 0.000 0.451 59 G N -0.019 108.752 108.800 -0.049 0.000 2.421 59 G HA2 -0.181 3.791 3.960 0.020 0.000 0.217 59 G HA3 -0.181 3.791 3.960 0.020 0.000 0.217 59 G C 1.194 176.055 174.900 -0.066 0.000 1.143 59 G CA 0.435 45.505 45.100 -0.050 0.000 0.784 59 G HN 0.275 nan 8.290 nan 0.000 0.541 60 E N -0.010 120.153 120.200 -0.061 0.000 2.076 60 E HA -0.029 4.333 4.350 0.020 0.000 0.190 60 E C 2.340 178.895 176.600 -0.074 0.000 0.979 60 E CA 0.267 56.631 56.400 -0.059 0.000 0.807 60 E CB -0.356 29.314 29.700 -0.052 0.000 0.761 60 E HN 0.429 nan 8.360 nan 0.000 0.454 61 M N 0.267 119.820 119.600 -0.078 0.000 2.082 61 M HA -0.235 4.257 4.480 0.020 0.000 0.258 61 M C 2.366 178.589 176.300 -0.128 0.000 1.071 61 M CA 1.627 56.876 55.300 -0.085 0.000 1.103 61 M CB -0.148 32.405 32.600 -0.078 0.000 1.307 61 M HN 0.084 nan 8.290 nan 0.000 0.409 62 M N -0.211 119.289 119.600 -0.167 0.000 2.106 62 M HA -0.268 4.224 4.480 0.020 0.000 0.259 62 M C 1.679 177.647 176.300 -0.553 0.000 1.068 62 M CA 1.866 56.970 55.300 -0.326 0.000 1.100 62 M CB -0.651 31.791 32.600 -0.264 0.000 1.351 62 M HN 0.313 nan 8.290 nan 0.000 0.404 63 D N 0.422 120.641 120.400 -0.303 0.000 2.117 63 D HA -0.122 4.530 4.640 0.020 0.000 0.197 63 D C 1.929 178.157 176.300 -0.120 0.000 0.987 63 D CA 1.261 55.144 54.000 -0.195 0.000 0.829 63 D CB -0.073 40.691 40.800 -0.059 0.000 0.961 63 D HN 0.295 nan 8.370 nan 0.000 0.460 64 L N 0.070 121.238 121.223 -0.092 0.000 1.994 64 L HA -0.176 4.177 4.340 0.020 0.000 0.208 64 L C 2.715 179.576 176.870 -0.016 0.000 1.071 64 L CA 1.106 55.932 54.840 -0.024 0.000 0.745 64 L CB -0.444 41.603 42.059 -0.019 0.000 0.892 64 L HN 0.043 nan 8.230 nan 0.000 0.431 65 Q N -0.662 119.092 119.800 -0.076 0.000 2.135 65 Q HA -0.244 4.109 4.340 0.020 0.000 0.204 65 Q C 1.957 178.007 176.000 0.083 0.000 0.981 65 Q CA 1.692 57.483 55.803 -0.020 0.000 0.856 65 Q CB -0.240 28.472 28.738 -0.044 0.000 0.902 65 Q HN 0.638 nan 8.270 nan 0.000 0.425 66 H N -1.701 117.386 119.070 0.028 0.000 2.560 66 H HA -0.040 4.527 4.556 0.019 0.000 0.283 66 H C 1.723 177.094 175.328 0.071 0.000 1.028 66 H CA 0.146 56.216 56.048 0.037 0.000 1.221 66 H CB 0.123 29.915 29.762 0.050 0.000 1.363 66 H HN 0.327 nan 8.280 nan 0.000 0.594 67 G N -0.610 108.314 108.800 0.206 0.000 2.939 67 G HA2 -0.103 3.869 3.960 0.020 0.000 0.210 67 G HA3 -0.103 3.869 3.960 0.020 0.000 0.210 67 G C 1.502 176.478 174.900 0.126 0.000 1.160 67 G CA 0.092 45.348 45.100 0.260 0.000 0.770 67 G HN 0.218 nan 8.290 nan 0.000 0.543 68 S N 0.827 116.539 115.700 0.020 0.000 2.380 68 S HA -0.202 4.280 4.470 0.020 0.000 0.229 68 S C 2.123 176.633 174.600 -0.150 0.000 1.043 68 S CA 1.211 59.388 58.200 -0.039 0.000 1.038 68 S CB -0.284 62.899 63.200 -0.029 0.000 0.872 68 S HN 0.301 nan 8.310 nan 0.000 0.456 69 L N 0.857 121.864 121.223 -0.360 0.000 2.189 69 L HA -0.025 4.327 4.340 0.020 0.000 0.214 69 L C 1.115 177.640 176.870 -0.576 0.000 1.097 69 L CA 1.687 56.182 54.840 -0.574 0.000 0.764 69 L CB -0.652 40.863 42.059 -0.908 0.000 0.900 69 L HN 0.326 nan 8.230 nan 0.000 0.436 70 F N -1.850 118.113 119.950 0.022 0.000 2.653 70 F HA 0.302 4.835 4.527 0.011 0.000 0.304 70 F C 0.645 176.456 175.800 0.018 0.000 1.092 70 F CA -0.505 57.506 58.000 0.018 0.000 1.279 70 F CB 0.001 39.012 39.000 0.018 0.000 1.044 70 F HN -0.150 nan 8.300 nan 0.000 0.564 71 L N 0.073 121.358 121.223 0.103 0.000 2.271 71 L HA 0.596 4.948 4.340 0.020 0.000 0.265 71 L C 0.362 177.256 176.870 0.040 0.000 1.013 71 L CA -1.023 53.865 54.840 0.081 0.000 0.820 71 L CB 1.811 43.915 42.059 0.074 0.000 1.352 71 L HN -0.088 nan 8.230 nan 0.000 0.443 72 R N 0.017 120.540 120.500 0.038 0.000 2.795 72 R HA 0.293 4.645 4.340 0.020 0.000 0.320 72 R C -1.172 175.143 176.300 0.025 0.000 1.223 72 R CA -0.213 55.903 56.100 0.025 0.000 1.305 72 R CB 0.804 31.120 30.300 0.026 0.000 1.318 72 R HN 0.438 nan 8.270 nan 0.000 0.636 73 T N 2.590 117.159 114.554 0.026 0.000 2.963 73 T HA 0.206 4.568 4.350 0.020 0.000 0.328 73 T C -1.746 172.967 174.700 0.023 0.000 1.048 73 T CA -1.096 61.020 62.100 0.026 0.000 1.033 73 T CB 2.011 70.896 68.868 0.028 0.000 1.010 73 T HN 0.091 nan 8.240 nan 0.000 0.469 74 P HA 0.128 nan 4.420 nan 0.000 0.241 74 P C 0.065 177.378 177.300 0.021 0.000 1.191 74 P CA 0.347 63.460 63.100 0.023 0.000 0.771 74 P CB 0.419 32.139 31.700 0.033 0.000 0.929 75 K N 0.769 121.182 120.400 0.022 0.000 2.601 75 K HA 0.492 4.824 4.320 0.020 0.000 0.249 75 K C -1.463 175.134 176.600 -0.004 0.000 0.966 75 K CA -0.669 55.622 56.287 0.007 0.000 0.827 75 K CB 0.660 33.170 32.500 0.018 0.000 1.178 75 K HN -0.126 nan 8.250 nan 0.000 0.437 76 I N 5.069 125.628 120.570 -0.018 0.000 2.466 76 I HA 0.544 4.726 4.170 0.020 0.000 0.289 76 I C -0.324 175.767 176.117 -0.043 0.000 1.026 76 I CA -1.242 60.043 61.300 -0.026 0.000 1.078 76 I CB 1.868 39.854 38.000 -0.022 0.000 1.249 76 I HN 0.408 nan 8.210 nan 0.000 0.429 77 V N 2.284 122.167 119.914 -0.053 0.000 3.158 77 V HA 0.987 5.119 4.120 0.020 0.000 0.311 77 V C -0.412 175.635 176.094 -0.078 0.000 1.181 77 V CA -0.605 61.654 62.300 -0.067 0.000 1.054 77 V CB 1.894 33.671 31.823 -0.077 0.000 1.085 77 V HN 0.865 nan 8.190 nan 0.000 0.446 78 S N -0.677 114.970 115.700 -0.088 0.000 2.595 78 S HA 0.975 5.457 4.470 0.020 0.000 0.270 78 S C -0.451 174.085 174.600 -0.107 0.000 1.145 78 S CA -0.050 58.089 58.200 -0.102 0.000 0.825 78 S CB 1.163 64.310 63.200 -0.088 0.000 1.107 78 S HN 2.736 nan 8.310 nan 0.000 0.461 79 G N 0.552 109.277 108.800 -0.126 0.000 2.387 79 G HA2 0.438 4.410 3.960 0.020 0.000 0.294 79 G HA3 0.438 4.410 3.960 0.020 0.000 0.294 79 G C -0.290 174.533 174.900 -0.129 0.000 1.509 79 G CA -0.254 44.780 45.100 -0.110 0.000 0.806 79 G HN 0.944 nan 8.290 nan 0.000 0.546 80 K N -0.680 119.680 120.400 -0.067 0.000 2.217 80 K HA 0.086 4.418 4.320 0.020 0.000 0.202 80 K C 0.400 177.022 176.600 0.037 0.000 1.051 80 K CA 0.822 57.103 56.287 -0.010 0.000 0.952 80 K CB 0.278 32.805 32.500 0.045 0.000 0.736 80 K HN 0.294 nan 8.250 nan 0.000 0.453 81 D N 0.267 120.669 120.400 0.003 0.000 2.317 81 D HA 0.022 4.674 4.640 0.020 0.000 0.252 81 D C -0.184 176.079 176.300 -0.062 0.000 1.174 81 D CA -0.544 53.487 54.000 0.051 0.000 0.866 81 D CB 0.518 41.326 40.800 0.013 0.000 1.127 81 D HN 0.107 nan 8.370 nan 0.000 0.467 82 Y N 1.551 121.799 120.300 -0.086 0.000 2.616 82 Y HA -0.112 4.450 4.550 0.021 0.000 0.296 82 Y C 2.506 178.005 175.900 -0.668 0.000 1.154 82 Y CA 0.838 58.842 58.100 -0.159 0.000 1.325 82 Y CB -0.325 38.173 38.460 0.063 0.000 1.007 82 Y HN 0.455 nan 8.280 nan 0.000 0.542 83 S N -0.675 114.544 115.700 -0.801 0.000 2.442 83 S HA -0.152 4.330 4.470 0.020 0.000 0.236 83 S C 1.960 176.266 174.600 -0.490 0.000 1.007 83 S CA 1.040 58.600 58.200 -1.066 0.000 0.965 83 S CB -1.252 61.597 63.200 -0.585 0.000 0.773 83 S HN 0.358 nan 8.310 nan 0.000 0.504 84 V N -1.306 118.416 119.914 -0.319 0.000 3.305 84 V HA 0.096 4.228 4.120 0.020 0.000 0.269 84 V C 1.743 177.738 176.094 -0.165 0.000 1.157 84 V CA 1.693 63.871 62.300 -0.204 0.000 1.157 84 V CB -1.371 30.347 31.823 -0.174 0.000 0.772 84 V HN 0.491 nan 8.190 nan 0.000 0.498 85 T N 0.753 115.200 114.554 -0.179 0.000 3.040 85 T HA 0.501 4.863 4.350 0.020 0.000 0.250 85 T C 1.038 175.738 174.700 -0.001 0.000 1.058 85 T CA 0.542 62.600 62.100 -0.071 0.000 0.988 85 T CB -0.144 68.724 68.868 0.000 0.000 0.993 85 T HN 0.797 nan 8.240 nan 0.000 0.519 86 A N 2.216 125.009 122.820 -0.046 0.000 2.531 86 A HA 0.286 4.618 4.320 0.020 0.000 0.236 86 A C 0.807 178.433 177.584 0.070 0.000 1.062 86 A CA -0.153 51.916 52.037 0.055 0.000 0.760 86 A CB -0.154 18.855 19.000 0.016 0.000 0.995 86 A HN 0.565 nan 8.150 nan 0.000 0.501 87 N N 0.037 118.798 118.700 0.103 0.000 2.782 87 N HA -0.140 4.613 4.740 0.020 0.000 0.251 87 N C -0.174 175.385 175.510 0.082 0.000 1.101 87 N CA 1.227 54.332 53.050 0.092 0.000 0.764 87 N CB -1.735 36.801 38.487 0.081 0.000 1.122 87 N HN 0.592 nan 8.380 nan 0.000 0.561 88 S N 0.244 115.994 115.700 0.083 0.000 2.549 88 S HA 0.145 4.627 4.470 0.020 0.000 0.283 88 S C 1.510 176.159 174.600 0.082 0.000 1.320 88 S CA -0.188 58.057 58.200 0.074 0.000 1.058 88 S CB 1.607 64.853 63.200 0.075 0.000 0.882 88 S HN 0.202 nan 8.310 nan 0.000 0.498 89 K N 0.771 121.212 120.400 0.067 0.000 2.186 89 K HA 0.149 4.481 4.320 0.020 0.000 0.202 89 K C 0.016 176.658 176.600 0.069 0.000 1.052 89 K CA 0.581 56.906 56.287 0.064 0.000 0.965 89 K CB 0.100 32.628 32.500 0.048 0.000 0.746 89 K HN 0.362 nan 8.250 nan 0.000 0.457 90 L N 0.506 121.768 121.223 0.067 0.000 2.409 90 L HA 0.365 4.718 4.340 0.020 0.000 0.272 90 L C -1.546 175.366 176.870 0.070 0.000 0.980 90 L CA -0.770 54.112 54.840 0.070 0.000 0.826 90 L CB 2.135 44.227 42.059 0.054 0.000 1.268 90 L HN -0.300 nan 8.230 nan 0.000 0.407 91 V N 6.386 126.351 119.914 0.085 0.000 2.417 91 V HA 0.510 4.642 4.120 0.020 0.000 0.291 91 V C -0.049 176.078 176.094 0.055 0.000 1.024 91 V CA -0.389 61.953 62.300 0.070 0.000 0.861 91 V CB 1.634 33.509 31.823 0.087 0.000 0.985 91 V HN 0.596 nan 8.190 nan 0.000 0.436 92 I N 5.825 126.415 120.570 0.034 0.000 2.354 92 I HA 0.387 4.569 4.170 0.020 0.000 0.286 92 I C -0.664 175.460 176.117 0.011 0.000 1.007 92 I CA -0.486 60.830 61.300 0.026 0.000 1.167 92 I CB 1.428 39.440 38.000 0.020 0.000 1.320 92 I HN 0.349 nan 8.210 nan 0.000 0.458 93 I N 6.160 126.736 120.570 0.011 0.000 2.291 93 I HA 0.131 4.313 4.170 0.020 0.000 0.292 93 I C 1.328 177.465 176.117 0.034 0.000 1.064 93 I CA -0.046 61.246 61.300 -0.014 0.000 1.269 93 I CB 0.468 38.420 38.000 -0.080 0.000 1.418 93 I HN 0.615 nan 8.210 nan 0.000 0.485 94 T N 1.453 116.020 114.554 0.023 0.000 3.044 94 T HA 0.454 4.816 4.350 0.020 0.000 0.260 94 T C 0.686 175.420 174.700 0.057 0.000 1.019 94 T CA -0.257 61.867 62.100 0.039 0.000 0.921 94 T CB 0.393 69.266 68.868 0.008 0.000 1.053 94 T HN 0.498 nan 8.240 nan 0.000 0.533 95 A N 0.325 123.184 122.820 0.066 0.000 2.304 95 A HA 0.880 5.212 4.320 0.020 0.000 0.271 95 A C 0.668 178.358 177.584 0.177 0.000 1.091 95 A CA -0.001 52.088 52.037 0.087 0.000 0.812 95 A CB 0.322 19.363 19.000 0.068 0.000 1.056 95 A HN 0.992 nan 8.150 nan 0.000 0.489 96 G N -1.597 107.284 108.800 0.136 0.000 2.349 96 G HA2 0.651 4.624 3.960 0.020 0.000 0.294 96 G HA3 0.651 4.624 3.960 0.020 0.000 0.294 96 G C -0.495 174.452 174.900 0.080 0.000 1.380 96 G CA -0.061 45.132 45.100 0.155 0.000 0.811 96 G HN 1.710 nan 8.290 nan 0.000 0.519 97 A N 0.268 123.123 122.820 0.058 0.000 2.462 97 A HA 0.567 4.899 4.320 0.020 0.000 0.243 97 A C 1.050 178.644 177.584 0.015 0.000 1.076 97 A CA -0.037 52.014 52.037 0.025 0.000 0.773 97 A CB -0.024 18.980 19.000 0.007 0.000 1.010 97 A HN 1.021 nan 8.150 nan 0.000 0.493 98 R N 3.297 123.800 120.500 0.006 0.000 2.401 98 R HA 0.156 4.509 4.340 0.020 0.000 0.299 98 R C -0.507 175.794 176.300 0.002 0.000 1.064 98 R CA -0.225 55.877 56.100 0.003 0.000 1.000 98 R CB 0.354 30.651 30.300 -0.004 0.000 0.973 98 R HN 0.793 nan 8.270 nan 0.000 0.438 99 Q N 1.883 121.687 119.800 0.006 0.000 2.614 99 Q HA -0.075 4.277 4.340 0.020 0.000 0.244 99 Q C -0.283 175.719 176.000 0.004 0.000 1.097 99 Q CA 0.558 56.365 55.803 0.006 0.000 0.986 99 Q CB 0.455 29.201 28.738 0.013 0.000 1.308 99 Q HN 0.667 nan 8.270 nan 0.000 0.546 100 Q N -0.301 119.500 119.800 0.003 0.000 2.275 100 Q HA 0.253 4.605 4.340 0.020 0.000 0.258 100 Q C -1.033 174.968 176.000 0.003 0.000 0.960 100 Q CA -0.552 55.252 55.803 0.001 0.000 0.801 100 Q CB 1.354 30.090 28.738 -0.004 0.000 1.302 100 Q HN 0.629 nan 8.270 nan 0.000 0.433 101 E N 1.615 121.819 120.200 0.006 0.000 2.202 101 E HA -0.256 4.106 4.350 0.020 0.000 0.214 101 E C 0.244 176.846 176.600 0.003 0.000 1.303 101 E CA 0.829 57.233 56.400 0.005 0.000 0.714 101 E CB -1.365 28.336 29.700 0.002 0.000 1.130 101 E HN 1.121 nan 8.360 nan 0.000 0.356 102 G N 1.257 110.060 108.800 0.005 0.000 2.332 102 G HA2 -0.326 3.646 3.960 0.020 0.000 0.277 102 G HA3 -0.326 3.646 3.960 0.020 0.000 0.277 102 G C 0.096 174.994 174.900 -0.004 0.000 0.884 102 G CA 1.261 46.361 45.100 0.001 0.000 1.251 102 G HN 0.506 nan 8.290 nan 0.000 0.462 103 E N -0.328 119.868 120.200 -0.006 0.000 2.622 103 E HA 0.579 4.941 4.350 0.020 0.000 0.255 103 E C 1.407 178.000 176.600 -0.013 0.000 1.313 103 E CA 0.112 56.506 56.400 -0.010 0.000 1.011 103 E CB 0.552 30.244 29.700 -0.012 0.000 1.173 103 E HN 0.413 nan 8.360 nan 0.000 0.601 104 S N -0.582 115.108 115.700 -0.016 0.000 2.650 104 S HA -0.029 4.453 4.470 0.020 0.000 0.251 104 S C 1.155 175.743 174.600 -0.021 0.000 1.325 104 S CA 0.407 58.596 58.200 -0.018 0.000 0.967 104 S CB 0.589 63.776 63.200 -0.022 0.000 1.000 104 S HN 0.610 nan 8.310 nan 0.000 0.584 105 R N -0.509 119.977 120.500 -0.023 0.000 2.087 105 R HA 0.052 4.404 4.340 0.020 0.000 0.216 105 R C 2.290 178.568 176.300 -0.037 0.000 1.114 105 R CA 0.773 56.857 56.100 -0.026 0.000 1.002 105 R CB -0.877 29.411 30.300 -0.021 0.000 0.903 105 R HN 0.563 nan 8.270 nan 0.000 0.445 106 L N 2.859 124.057 121.223 -0.041 0.000 2.030 106 L HA -0.307 4.045 4.340 0.020 0.000 0.222 106 L C 2.028 178.864 176.870 -0.056 0.000 1.082 106 L CA 2.127 56.935 54.840 -0.053 0.000 0.785 106 L CB -1.318 40.712 42.059 -0.049 0.000 0.895 106 L HN 0.413 nan 8.230 nan 0.000 0.439 107 N N -0.646 118.028 118.700 -0.044 0.000 2.223 107 N HA -0.198 4.554 4.740 0.020 0.000 0.185 107 N C 1.977 177.462 175.510 -0.043 0.000 1.016 107 N CA 1.640 54.665 53.050 -0.042 0.000 0.863 107 N CB -0.009 38.459 38.487 -0.032 0.000 0.983 107 N HN 0.455 nan 8.380 nan 0.000 0.429 108 L N 0.676 121.875 121.223 -0.040 0.000 2.068 108 L HA -0.017 4.336 4.340 0.020 0.000 0.204 108 L C 2.290 179.123 176.870 -0.061 0.000 1.076 108 L CA 0.958 55.774 54.840 -0.040 0.000 0.753 108 L CB -0.543 41.500 42.059 -0.028 0.000 0.910 108 L HN -0.150 nan 8.230 nan 0.000 0.439 109 V N -0.072 119.799 119.914 -0.071 0.000 2.233 109 V HA -0.349 3.783 4.120 0.020 0.000 0.247 109 V C 2.650 178.664 176.094 -0.133 0.000 1.050 109 V CA 2.159 64.398 62.300 -0.102 0.000 1.010 109 V CB -0.637 31.133 31.823 -0.088 0.000 0.637 109 V HN 0.627 nan 8.190 nan 0.000 0.444 110 Q N 0.133 119.861 119.800 -0.120 0.000 2.135 110 Q HA -0.194 4.159 4.340 0.020 0.000 0.204 110 Q C 2.230 178.161 176.000 -0.115 0.000 0.981 110 Q CA 1.736 57.455 55.803 -0.140 0.000 0.856 110 Q CB -0.298 28.369 28.738 -0.118 0.000 0.902 110 Q HN 0.521 nan 8.270 nan 0.000 0.425 111 R N -0.310 120.142 120.500 -0.081 0.000 2.193 111 R HA -0.092 4.260 4.340 0.020 0.000 0.229 111 R C 1.373 177.649 176.300 -0.040 0.000 1.110 111 R CA 1.404 57.472 56.100 -0.054 0.000 0.988 111 R CB -0.175 30.103 30.300 -0.037 0.000 0.871 111 R HN 0.430 nan 8.270 nan 0.000 0.458 112 N N -0.505 118.149 118.700 -0.078 0.000 2.387 112 N HA -0.045 4.707 4.740 0.020 0.000 0.176 112 N C 1.627 177.072 175.510 -0.109 0.000 1.022 112 N CA 0.394 53.403 53.050 -0.068 0.000 0.883 112 N CB 0.041 38.406 38.487 -0.202 0.000 1.019 112 N HN -0.133 nan 8.380 nan 0.000 0.435 113 V N 1.916 121.702 119.914 -0.214 0.000 2.277 113 V HA -0.327 3.805 4.120 0.020 0.000 0.253 113 V C 1.622 177.681 176.094 -0.058 0.000 1.067 113 V CA 1.752 63.922 62.300 -0.218 0.000 1.047 113 V CB -0.590 31.020 31.823 -0.356 0.000 0.649 113 V HN 0.422 nan 8.190 nan 0.000 0.447 114 N N -0.372 118.302 118.700 -0.042 0.000 2.244 114 N HA -0.021 4.731 4.740 0.020 0.000 0.183 114 N C 1.675 177.237 175.510 0.086 0.000 1.016 114 N CA 1.285 54.338 53.050 0.005 0.000 0.866 114 N CB -0.285 38.189 38.487 -0.021 0.000 0.980 114 N HN 0.478 nan 8.380 nan 0.000 0.430 115 I N -0.382 120.272 120.570 0.141 0.000 2.406 115 I HA -0.149 4.033 4.170 0.020 0.000 0.249 115 I C 1.348 177.651 176.117 0.310 0.000 1.122 115 I CA 0.665 62.093 61.300 0.213 0.000 1.431 115 I CB -0.075 38.058 38.000 0.220 0.000 1.087 115 I HN -0.081 nan 8.210 nan 0.000 0.424 116 F N 1.276 121.245 119.950 0.031 0.000 2.407 116 F HA -0.100 4.439 4.527 0.020 0.000 0.299 116 F C 2.233 178.028 175.800 -0.008 0.000 1.097 116 F CA 1.118 59.124 58.000 0.010 0.000 1.422 116 F CB -0.506 38.487 39.000 -0.012 0.000 1.067 116 F HN -0.082 nan 8.300 nan 0.000 0.539 117 K N -1.218 119.291 120.400 0.182 0.000 2.288 117 K HA -0.146 4.186 4.320 0.020 0.000 0.201 117 K C 1.834 178.473 176.600 0.066 0.000 1.048 117 K CA 0.976 57.321 56.287 0.096 0.000 0.956 117 K CB -0.232 32.310 32.500 0.071 0.000 0.746 117 K HN 0.255 nan 8.250 nan 0.000 0.461 118 F N 0.906 120.820 119.950 -0.060 0.000 2.243 118 F HA 0.083 4.622 4.527 0.020 0.000 0.287 118 F C 1.723 177.375 175.800 -0.247 0.000 1.067 118 F CA 0.651 58.579 58.000 -0.120 0.000 1.304 118 F CB -0.062 38.894 39.000 -0.074 0.000 1.087 118 F HN -0.197 nan 8.300 nan 0.000 0.513 119 I N 0.627 121.009 120.570 -0.314 0.000 2.142 119 I HA -0.311 3.871 4.170 0.020 0.000 0.240 119 I C 2.291 178.060 176.117 -0.580 0.000 1.078 119 I CA 0.979 61.950 61.300 -0.548 0.000 1.343 119 I CB -0.470 37.366 38.000 -0.273 0.000 1.046 119 I HN 0.161 nan 8.210 nan 0.000 0.405 120 I N 0.824 121.156 120.570 -0.397 0.000 2.142 120 I HA -0.163 4.019 4.170 0.020 0.000 0.240 120 I C -0.086 175.819 176.117 -0.354 0.000 1.078 120 I CA 1.937 63.034 61.300 -0.338 0.000 1.343 120 I CB -3.007 34.851 38.000 -0.237 0.000 1.046 120 I HN 0.114 nan 8.210 nan 0.000 0.405 121 P HA -0.135 nan 4.420 nan 0.000 0.216 121 P C 1.464 178.539 177.300 -0.376 0.000 1.153 121 P CA 1.477 64.389 63.100 -0.313 0.000 0.858 121 P CB -0.155 31.387 31.700 -0.264 0.000 0.789 122 N N -0.551 117.823 118.700 -0.543 0.000 2.223 122 N HA -0.110 4.642 4.740 0.020 0.000 0.185 122 N C 1.742 177.083 175.510 -0.280 0.000 1.016 122 N CA 1.537 54.251 53.050 -0.561 0.000 0.863 122 N CB -0.519 37.281 38.487 -1.144 0.000 0.983 122 N HN 0.131 nan 8.380 nan 0.000 0.429 123 V N 0.063 119.819 119.914 -0.263 0.000 2.407 123 V HA -0.054 4.078 4.120 0.020 0.000 0.245 123 V C 2.224 178.338 176.094 0.033 0.000 1.041 123 V CA 1.578 63.892 62.300 0.024 0.000 1.040 123 V CB -0.780 31.067 31.823 0.039 0.000 0.671 123 V HN 0.123 nan 8.190 nan 0.000 0.455 124 V N 0.285 120.151 119.914 -0.080 0.000 2.970 124 V HA -0.069 4.063 4.120 0.020 0.000 0.260 124 V C 2.422 178.481 176.094 -0.059 0.000 1.100 124 V CA 2.343 64.645 62.300 0.004 0.000 1.122 124 V CB -0.970 30.780 31.823 -0.121 0.000 0.721 124 V HN 0.756 nan 8.190 nan 0.000 0.483 125 K N -1.428 118.847 120.400 -0.208 0.000 2.296 125 K HA -0.046 4.286 4.320 0.020 0.000 0.200 125 K C 1.643 177.966 176.600 -0.461 0.000 1.048 125 K CA 1.524 57.584 56.287 -0.378 0.000 0.966 125 K CB -0.193 31.972 32.500 -0.558 0.000 0.754 125 K HN 0.658 nan 8.250 nan 0.000 0.466 126 Y N -0.446 119.846 120.300 -0.013 0.000 2.558 126 Y HA 0.188 4.750 4.550 0.020 0.000 0.273 126 Y C 0.376 176.286 175.900 0.017 0.000 1.100 126 Y CA -0.468 57.636 58.100 0.007 0.000 1.276 126 Y CB 1.228 39.709 38.460 0.034 0.000 1.196 126 Y HN -0.087 nan 8.280 nan 0.000 0.527 127 S N 2.092 117.901 115.700 0.181 0.000 2.060 127 S HA 0.180 4.662 4.470 0.020 0.000 0.156 127 S C -2.220 172.438 174.600 0.097 0.000 1.690 127 S CA -1.075 57.203 58.200 0.130 0.000 1.238 127 S CB 0.619 63.910 63.200 0.152 0.000 1.150 127 S HN 0.113 nan 8.310 nan 0.000 0.437 128 P HA -0.122 nan 4.420 nan 0.000 0.223 128 P C 0.327 177.493 177.300 -0.222 0.000 1.144 128 P CA 1.153 64.183 63.100 -0.117 0.000 0.783 128 P CB -0.013 31.468 31.700 -0.364 0.000 0.771 129 H N -1.071 117.980 119.070 -0.032 0.000 2.505 129 H HA 0.148 4.716 4.556 0.020 0.000 0.286 129 H C 1.028 176.274 175.328 -0.137 0.000 1.072 129 H CA -0.603 55.366 56.048 -0.131 0.000 1.141 129 H CB -0.615 29.109 29.762 -0.063 0.000 1.550 129 H HN 0.269 nan 8.280 nan 0.000 0.547 130 C N 0.384 119.698 119.300 0.023 0.000 2.403 130 C HA 0.632 5.104 4.460 0.020 0.000 0.361 130 C C 0.465 175.489 174.990 0.056 0.000 1.274 130 C CA -1.067 58.000 59.018 0.081 0.000 2.433 130 C CB 0.996 28.831 27.740 0.158 0.000 2.323 130 C HN 0.077 nan 8.230 nan 0.000 0.614 131 K N 0.761 121.221 120.400 0.100 0.000 2.143 131 K HA 0.704 5.036 4.320 0.020 0.000 0.272 131 K C -0.704 176.010 176.600 0.189 0.000 1.001 131 K CA -0.060 56.311 56.287 0.141 0.000 0.915 131 K CB 0.817 33.378 32.500 0.101 0.000 1.047 131 K HN 0.664 nan 8.250 nan 0.000 0.458 132 L N 3.213 124.576 121.223 0.234 0.000 2.313 132 L HA 0.456 4.808 4.340 0.020 0.000 0.283 132 L C -1.039 175.915 176.870 0.139 0.000 1.013 132 L CA -1.157 53.794 54.840 0.184 0.000 0.816 132 L CB 1.197 43.375 42.059 0.198 0.000 1.236 132 L HN 0.305 nan 8.230 nan 0.000 0.419 133 L N 5.124 126.405 121.223 0.096 0.000 2.294 133 L HA 0.515 4.867 4.340 0.020 0.000 0.283 133 L C -0.577 176.334 176.870 0.068 0.000 1.015 133 L CA -0.285 54.600 54.840 0.075 0.000 0.831 133 L CB 1.616 43.705 42.059 0.050 0.000 1.217 133 L HN 0.226 nan 8.230 nan 0.000 0.420 134 V N 6.317 126.276 119.914 0.076 0.000 2.439 134 V HA 0.340 4.472 4.120 0.020 0.000 0.282 134 V C 0.665 176.796 176.094 0.062 0.000 1.039 134 V CA -0.352 62.005 62.300 0.095 0.000 0.913 134 V CB 1.417 33.326 31.823 0.143 0.000 0.983 134 V HN 0.663 nan 8.190 nan 0.000 0.460 135 V N 1.967 121.922 119.914 0.068 0.000 3.539 135 V HA 0.064 4.197 4.120 0.020 0.000 0.262 135 V C 1.000 177.121 176.094 0.045 0.000 1.381 135 V CA 0.258 62.576 62.300 0.030 0.000 1.060 135 V CB 0.862 32.698 31.823 0.022 0.000 0.842 135 V HN 0.843 nan 8.190 nan 0.000 0.445 136 S N 2.260 118.024 115.700 0.105 0.000 2.558 136 S HA 0.135 4.617 4.470 0.020 0.000 0.288 136 S C 0.053 174.687 174.600 0.058 0.000 1.318 136 S CA 0.087 58.353 58.200 0.111 0.000 1.056 136 S CB 0.203 63.539 63.200 0.228 0.000 0.853 136 S HN 0.440 nan 8.310 nan 0.000 0.505 137 N N 2.836 121.566 118.700 0.049 0.000 2.473 137 N HA 0.385 5.137 4.740 0.020 0.000 0.291 137 N C -2.643 172.871 175.510 0.007 0.000 1.083 137 N CA -1.600 51.477 53.050 0.044 0.000 0.951 137 N CB 0.837 39.372 38.487 0.080 0.000 1.164 137 N HN 0.350 nan 8.380 nan 0.000 0.480 138 P HA 0.030 nan 4.420 nan 0.000 0.276 138 P C 0.923 178.230 177.300 0.011 0.000 1.264 138 P CA -0.165 62.950 63.100 0.025 0.000 0.769 138 P CB 1.088 32.794 31.700 0.010 0.000 0.840 139 V N 3.583 123.524 119.914 0.044 0.000 2.379 139 V HA -0.174 3.958 4.120 0.020 0.000 0.245 139 V C 1.595 177.686 176.094 -0.004 0.000 1.044 139 V CA 1.941 64.242 62.300 0.001 0.000 1.036 139 V CB -0.559 31.230 31.823 -0.056 0.000 0.664 139 V HN 0.423 nan 8.190 nan 0.000 0.453 140 D N 0.201 120.627 120.400 0.043 0.000 2.117 140 D HA -0.147 4.505 4.640 0.020 0.000 0.197 140 D C 2.129 178.453 176.300 0.040 0.000 0.987 140 D CA 1.951 55.994 54.000 0.071 0.000 0.829 140 D CB -0.079 40.801 40.800 0.135 0.000 0.961 140 D HN 0.504 nan 8.370 nan 0.000 0.460 141 I N 0.938 121.530 120.570 0.036 0.000 2.286 141 I HA -0.171 4.011 4.170 0.020 0.000 0.245 141 I C 2.506 178.624 176.117 0.001 0.000 1.104 141 I CA 0.702 62.032 61.300 0.048 0.000 1.397 141 I CB -0.373 37.636 38.000 0.015 0.000 1.072 141 I HN -0.052 nan 8.210 nan 0.000 0.417 142 L N 0.463 121.623 121.223 -0.106 0.000 2.362 142 L HA -0.116 4.237 4.340 0.020 0.000 0.219 142 L C 2.512 179.313 176.870 -0.115 0.000 1.134 142 L CA 1.014 55.704 54.840 -0.250 0.000 0.807 142 L CB -0.868 40.952 42.059 -0.399 0.000 0.927 142 L HN 0.284 nan 8.230 nan 0.000 0.447 143 T N -1.163 113.303 114.554 -0.146 0.000 2.770 143 T HA -0.213 4.149 4.350 0.020 0.000 0.263 143 T C 1.646 176.012 174.700 -0.556 0.000 1.039 143 T CA 1.161 63.068 62.100 -0.322 0.000 1.142 143 T CB -0.323 68.221 68.868 -0.539 0.000 0.868 143 T HN 0.308 nan 8.240 nan 0.000 0.435 144 Y N 2.570 122.432 120.300 -0.730 0.000 2.030 144 Y HA -0.257 4.305 4.550 0.020 0.000 0.274 144 Y C 2.308 178.320 175.900 0.187 0.000 1.153 144 Y CA 1.307 59.304 58.100 -0.171 0.000 1.115 144 Y CB -0.940 37.642 38.460 0.205 0.000 0.969 144 Y HN -0.055 nan 8.280 nan 0.000 0.488 145 V N 1.020 121.060 119.914 0.209 0.000 2.236 145 V HA -0.477 3.655 4.120 0.020 0.000 0.255 145 V C 2.703 178.892 176.094 0.159 0.000 1.068 145 V CA 2.522 64.957 62.300 0.225 0.000 1.044 145 V CB -1.930 29.946 31.823 0.088 0.000 0.653 145 V HN 0.667 nan 8.190 nan 0.000 0.448 146 A N -1.213 121.720 122.820 0.187 0.000 1.902 146 A HA -0.289 4.043 4.320 0.020 0.000 0.217 146 A C 1.913 179.536 177.584 0.064 0.000 1.181 146 A CA 2.118 54.269 52.037 0.191 0.000 0.623 146 A CB -0.912 18.235 19.000 0.244 0.000 0.818 146 A HN 0.776 nan 8.150 nan 0.000 0.443 147 W N 1.006 122.244 121.300 -0.103 0.000 2.333 147 W HA -0.213 4.459 4.660 0.020 0.000 0.316 147 W C 2.136 178.573 176.519 -0.137 0.000 1.215 147 W CA 2.266 59.586 57.345 -0.041 0.000 1.278 147 W CB -0.356 29.184 29.460 0.133 0.000 1.154 147 W HN 0.258 nan 8.180 nan 0.000 0.486 148 K N 0.299 120.493 120.400 -0.343 0.000 1.985 148 K HA -0.173 4.160 4.320 0.020 0.000 0.210 148 K C 2.067 178.409 176.600 -0.430 0.000 1.047 148 K CA 2.621 58.524 56.287 -0.640 0.000 0.932 148 K CB -0.838 31.178 32.500 -0.807 0.000 0.716 148 K HN 0.266 nan 8.250 nan 0.000 0.439 149 I N 0.926 121.384 120.570 -0.188 0.000 2.423 149 I HA -0.285 3.897 4.170 0.020 0.000 0.254 149 I C 2.118 178.090 176.117 -0.242 0.000 1.151 149 I CA 1.560 62.787 61.300 -0.121 0.000 1.421 149 I CB -0.302 37.706 38.000 0.013 0.000 1.079 149 I HN 0.346 nan 8.210 nan 0.000 0.431 150 S N -0.240 115.257 115.700 -0.338 0.000 2.470 150 S HA 0.190 4.672 4.470 0.020 0.000 0.222 150 S C 1.875 176.226 174.600 -0.416 0.000 1.024 150 S CA 0.477 58.367 58.200 -0.517 0.000 0.931 150 S CB 0.424 63.072 63.200 -0.920 0.000 0.791 150 S HN 0.543 nan 8.310 nan 0.000 0.513 151 G N 0.891 109.481 108.800 -0.350 0.000 2.184 151 G HA2 -0.279 3.693 3.960 0.020 0.000 0.264 151 G HA3 -0.279 3.693 3.960 0.020 0.000 0.264 151 G C 0.162 175.103 174.900 0.069 0.000 0.975 151 G CA 0.163 45.135 45.100 -0.213 0.000 0.642 151 G HN 0.586 nan 8.290 nan 0.000 0.536 152 F N 1.677 121.587 119.950 -0.066 0.000 2.626 152 F HA 0.193 4.732 4.527 0.019 0.000 0.354 152 F C -0.929 174.986 175.800 0.192 0.000 1.168 152 F CA -1.265 56.779 58.000 0.073 0.000 1.368 152 F CB 0.256 39.342 39.000 0.143 0.000 1.092 152 F HN -0.003 nan 8.300 nan 0.000 0.612 153 P HA 0.010 nan 4.420 nan 0.000 0.269 153 P C -0.326 177.231 177.300 0.427 0.000 1.209 153 P CA -0.228 63.080 63.100 0.347 0.000 0.776 153 P CB 0.529 32.330 31.700 0.169 0.000 0.876 154 K N 2.047 122.675 120.400 0.380 0.000 2.439 154 K HA -0.103 4.229 4.320 0.020 0.000 0.197 154 K C 1.094 177.761 176.600 0.112 0.000 1.041 154 K CA 0.847 57.235 56.287 0.168 0.000 0.970 154 K CB -0.548 31.841 32.500 -0.185 0.000 0.773 154 K HN 0.330 nan 8.250 nan 0.000 0.479 155 N N 1.830 120.599 118.700 0.114 0.000 2.309 155 N HA -0.180 4.572 4.740 0.020 0.000 0.182 155 N C 1.141 176.723 175.510 0.120 0.000 1.018 155 N CA 0.847 53.949 53.050 0.087 0.000 0.876 155 N CB -0.165 38.358 38.487 0.059 0.000 0.972 155 N HN 0.278 nan 8.380 nan 0.000 0.434 156 R N 0.488 121.088 120.500 0.167 0.000 2.388 156 R HA 0.267 4.619 4.340 0.020 0.000 0.247 156 R C -0.424 176.055 176.300 0.299 0.000 0.931 156 R CA -0.029 56.179 56.100 0.180 0.000 1.082 156 R CB 0.776 31.128 30.300 0.087 0.000 1.135 156 R HN 0.041 nan 8.270 nan 0.000 0.525 157 V N 2.218 122.327 119.914 0.324 0.000 2.380 157 V HA 0.387 4.519 4.120 0.020 0.000 0.286 157 V C -0.458 175.812 176.094 0.295 0.000 1.015 157 V CA -0.685 61.821 62.300 0.344 0.000 0.834 157 V CB 1.560 33.663 31.823 0.468 0.000 1.009 157 V HN 0.049 nan 8.190 nan 0.000 0.428 158 I N 3.313 124.008 120.570 0.208 0.000 2.474 158 I HA 0.770 4.952 4.170 0.020 0.000 0.294 158 I C 0.720 176.911 176.117 0.123 0.000 1.005 158 I CA -0.261 61.144 61.300 0.175 0.000 1.113 158 I CB 2.161 40.235 38.000 0.124 0.000 1.289 158 I HN 0.638 nan 8.210 nan 0.000 0.436 159 G N 2.255 111.128 108.800 0.123 0.000 2.372 159 G HA2 0.353 4.325 3.960 0.020 0.000 0.323 159 G HA3 0.353 4.325 3.960 0.020 0.000 0.323 159 G C 0.523 175.445 174.900 0.037 0.000 1.152 159 G CA -0.261 44.875 45.100 0.061 0.000 0.906 159 G HN 0.606 nan 8.290 nan 0.000 0.460 160 S N 1.677 117.373 115.700 -0.005 0.000 2.390 160 S HA -0.137 4.345 4.470 0.020 0.000 0.234 160 S C 2.162 176.722 174.600 -0.066 0.000 1.063 160 S CA 2.940 61.114 58.200 -0.044 0.000 1.108 160 S CB -0.803 62.346 63.200 -0.084 0.000 0.975 160 S HN 2.199 nan 8.310 nan 0.000 0.442 161 G N -0.765 107.958 108.800 -0.129 0.000 2.531 161 G HA2 -0.311 3.661 3.960 0.020 0.000 0.274 161 G HA3 -0.311 3.661 3.960 0.020 0.000 0.274 161 G C 0.609 175.455 174.900 -0.090 0.000 1.159 161 G CA 0.175 45.225 45.100 -0.082 0.000 0.969 161 G HN 0.724 nan 8.290 nan 0.000 0.554 162 C N 1.126 120.471 119.300 0.076 0.000 2.688 162 C HA 0.338 4.810 4.460 0.020 0.000 0.297 162 C C 2.215 177.266 174.990 0.103 0.000 1.308 162 C CA 0.411 59.520 59.018 0.152 0.000 1.726 162 C CB -1.499 26.336 27.740 0.157 0.000 1.982 162 C HN 0.696 nan 8.230 nan 0.000 0.604 163 N N 1.764 120.504 118.700 0.067 0.000 2.036 163 N HA -0.157 4.595 4.740 0.020 0.000 0.195 163 N C 1.565 177.108 175.510 0.055 0.000 1.037 163 N CA 1.463 54.550 53.050 0.061 0.000 0.855 163 N CB -0.187 38.328 38.487 0.046 0.000 1.033 163 N HN 0.411 nan 8.380 nan 0.000 0.423 164 L N 0.532 121.792 121.223 0.061 0.000 2.109 164 L HA -0.030 4.322 4.340 0.020 0.000 0.207 164 L C 1.302 178.232 176.870 0.099 0.000 1.086 164 L CA 1.646 56.531 54.840 0.075 0.000 0.760 164 L CB -0.842 41.263 42.059 0.076 0.000 0.910 164 L HN 0.114 nan 8.230 nan 0.000 0.437 165 D N -0.480 120.000 120.400 0.133 0.000 2.103 165 D HA -0.196 4.456 4.640 0.020 0.000 0.190 165 D C 2.252 178.617 176.300 0.108 0.000 0.997 165 D CA 1.878 55.946 54.000 0.114 0.000 0.833 165 D CB -0.311 40.562 40.800 0.122 0.000 0.961 165 D HN 0.339 nan 8.370 nan 0.000 0.447 166 S N 0.409 116.156 115.700 0.078 0.000 2.370 166 S HA -0.164 4.318 4.470 0.020 0.000 0.226 166 S C 2.095 176.736 174.600 0.068 0.000 1.033 166 S CA 1.205 59.439 58.200 0.056 0.000 1.011 166 S CB -0.345 62.786 63.200 -0.114 0.000 0.852 166 S HN 0.401 nan 8.310 nan 0.000 0.457 167 A N 1.963 124.811 122.820 0.046 0.000 1.883 167 A HA -0.147 4.185 4.320 0.020 0.000 0.217 167 A C 2.174 179.820 177.584 0.103 0.000 1.186 167 A CA 1.501 53.569 52.037 0.050 0.000 0.624 167 A CB -0.508 18.518 19.000 0.044 0.000 0.822 167 A HN 0.425 nan 8.150 nan 0.000 0.444 168 R N -2.081 118.499 120.500 0.133 0.000 2.115 168 R HA -0.045 4.307 4.340 0.020 0.000 0.230 168 R C 2.032 178.490 176.300 0.263 0.000 1.111 168 R CA 1.417 57.626 56.100 0.181 0.000 0.976 168 R CB -0.424 29.963 30.300 0.145 0.000 0.870 168 R HN 0.674 nan 8.270 nan 0.000 0.445 169 F N 1.450 121.433 119.950 0.055 0.000 2.113 169 F HA -0.178 4.361 4.527 0.020 0.000 0.297 169 F C 2.341 178.172 175.800 0.051 0.000 1.103 169 F CA 1.231 59.262 58.000 0.050 0.000 1.248 169 F CB 0.144 39.159 39.000 0.026 0.000 0.999 169 F HN -0.126 nan 8.300 nan 0.000 0.475 170 R N -0.875 119.595 120.500 -0.050 0.000 2.115 170 R HA -0.208 4.144 4.340 0.020 0.000 0.230 170 R C 2.067 178.316 176.300 -0.084 0.000 1.111 170 R CA 1.521 57.526 56.100 -0.157 0.000 0.976 170 R CB -0.964 29.281 30.300 -0.092 0.000 0.870 170 R HN 0.432 nan 8.270 nan 0.000 0.445 171 Y N 1.758 122.001 120.300 -0.096 0.000 2.128 171 Y HA -0.195 4.368 4.550 0.021 0.000 0.284 171 Y C 1.911 177.751 175.900 -0.101 0.000 1.154 171 Y CA 1.436 59.477 58.100 -0.098 0.000 1.149 171 Y CB -0.447 37.978 38.460 -0.059 0.000 0.976 171 Y HN -0.080 nan 8.280 nan 0.000 0.505 172 L N -0.762 120.304 121.223 -0.262 0.000 2.072 172 L HA -0.214 4.138 4.340 0.020 0.000 0.205 172 L C 2.768 179.439 176.870 -0.332 0.000 1.079 172 L CA 1.247 55.871 54.840 -0.361 0.000 0.752 172 L CB -0.531 41.470 42.059 -0.097 0.000 0.906 172 L HN 0.287 nan 8.230 nan 0.000 0.436 173 M N -0.134 119.299 119.600 -0.278 0.000 2.088 173 M HA -0.236 4.256 4.480 0.020 0.000 0.256 173 M C 2.251 178.487 176.300 -0.107 0.000 1.071 173 M CA 2.350 57.565 55.300 -0.143 0.000 1.097 173 M CB -0.800 31.653 32.600 -0.245 0.000 1.315 173 M HN 0.413 nan 8.290 nan 0.000 0.406 174 G N -0.648 108.045 108.800 -0.178 0.000 2.440 174 G HA2 -0.291 3.681 3.960 0.020 0.000 0.218 174 G HA3 -0.291 3.681 3.960 0.020 0.000 0.218 174 G C 1.268 176.038 174.900 -0.218 0.000 1.154 174 G CA 1.245 46.244 45.100 -0.169 0.000 0.767 174 G HN 0.635 nan 8.290 nan 0.000 0.552 175 E N 0.084 120.058 120.200 -0.377 0.000 2.110 175 E HA -0.130 4.232 4.350 0.020 0.000 0.193 175 E C 2.649 179.119 176.600 -0.218 0.000 0.988 175 E CA 0.599 56.792 56.400 -0.344 0.000 0.804 175 E CB -0.051 29.343 29.700 -0.510 0.000 0.745 175 E HN 0.350 nan 8.360 nan 0.000 0.458 176 R N -0.365 120.005 120.500 -0.216 0.000 2.093 176 R HA -0.060 4.292 4.340 0.020 0.000 0.224 176 R C 2.052 178.329 176.300 -0.038 0.000 1.101 176 R CA 0.549 56.550 56.100 -0.165 0.000 0.979 176 R CB -0.030 30.088 30.300 -0.304 0.000 0.877 176 R HN 0.212 nan 8.270 nan 0.000 0.441 177 L N -0.603 120.622 121.223 0.003 0.000 2.446 177 L HA 0.176 4.528 4.340 0.020 0.000 0.219 177 L C 1.197 178.066 176.870 -0.002 0.000 1.116 177 L CA 1.226 56.087 54.840 0.035 0.000 0.844 177 L CB -0.668 41.427 42.059 0.060 0.000 0.970 177 L HN 0.472 nan 8.230 nan 0.000 0.457 178 G N -0.326 108.455 108.800 -0.032 0.000 2.171 178 G HA2 -0.188 3.784 3.960 0.020 0.000 0.238 178 G HA3 -0.188 3.784 3.960 0.020 0.000 0.238 178 G C -0.022 174.872 174.900 -0.010 0.000 1.039 178 G CA 0.280 45.365 45.100 -0.025 0.000 0.759 178 G HN 0.150 nan 8.290 nan 0.000 0.501 179 V N 0.319 120.223 119.914 -0.016 0.000 2.962 179 V HA 0.505 4.637 4.120 0.020 0.000 0.313 179 V C 0.599 176.702 176.094 0.016 0.000 1.099 179 V CA -1.405 60.903 62.300 0.014 0.000 0.971 179 V CB 1.954 33.783 31.823 0.011 0.000 1.028 179 V HN 0.453 nan 8.190 nan 0.000 0.430 180 H N 2.044 121.101 119.070 -0.022 0.000 2.972 180 H HA 0.097 4.666 4.556 0.021 0.000 0.343 180 H C 1.208 176.514 175.328 -0.036 0.000 1.054 180 H CA 0.721 56.762 56.048 -0.012 0.000 1.412 180 H CB 1.777 31.536 29.762 -0.005 0.000 1.385 180 H HN 0.844 nan 8.280 nan 0.000 0.600 181 A N 5.605 128.383 122.820 -0.070 0.000 1.986 181 A HA -0.183 4.149 4.320 0.020 0.000 0.220 181 A C 2.357 179.981 177.584 0.067 0.000 1.171 181 A CA 0.917 52.951 52.037 -0.006 0.000 0.640 181 A CB -0.319 18.678 19.000 -0.006 0.000 0.811 181 A HN 0.613 nan 8.150 nan 0.000 0.451 182 L N -0.190 121.230 121.223 0.328 0.000 2.187 182 L HA -0.102 4.250 4.340 0.020 0.000 0.213 182 L C 2.249 179.089 176.870 -0.051 0.000 1.100 182 L CA 2.079 56.992 54.840 0.121 0.000 0.765 182 L CB -0.900 41.182 42.059 0.038 0.000 0.904 182 L HN 0.344 nan 8.230 nan 0.000 0.437 183 S N -2.451 113.207 115.700 -0.070 0.000 2.535 183 S HA 0.082 4.564 4.470 0.020 0.000 0.214 183 S C 0.675 175.059 174.600 -0.360 0.000 0.980 183 S CA -0.333 57.777 58.200 -0.151 0.000 0.907 183 S CB 0.088 63.278 63.200 -0.017 0.000 0.790 183 S HN 0.336 nan 8.310 nan 0.000 0.510 184 C N 3.548 122.619 119.300 -0.381 0.000 2.295 184 C HA 0.540 5.012 4.460 0.020 0.000 0.331 184 C C 0.064 174.764 174.990 -0.483 0.000 1.280 184 C CA -1.081 57.729 59.018 -0.348 0.000 1.746 184 C CB -0.440 27.189 27.740 -0.185 0.000 2.328 184 C HN 0.483 nan 8.230 nan 0.000 0.521 185 H N 1.180 120.253 119.070 0.006 0.000 2.524 185 H HA 0.763 5.330 4.556 0.019 0.000 0.353 185 H C 0.168 175.520 175.328 0.041 0.000 1.136 185 H CA -0.171 55.891 56.048 0.024 0.000 1.193 185 H CB 2.191 32.041 29.762 0.146 0.000 1.558 185 H HN 0.952 nan 8.280 nan 0.000 0.515 186 G N 1.032 109.880 108.800 0.081 0.000 2.519 186 G HA2 0.323 4.295 3.960 0.020 0.000 0.292 186 G HA3 0.323 4.295 3.960 0.020 0.000 0.292 186 G C -2.409 172.506 174.900 0.025 0.000 1.507 186 G CA -0.936 44.312 45.100 0.246 0.000 0.806 186 G HN 0.422 nan 8.290 nan 0.000 0.523 187 W N 0.794 122.211 121.300 0.195 0.000 2.619 187 W HA 0.648 5.320 4.660 0.021 0.000 0.327 187 W C -0.118 176.394 176.519 -0.012 0.000 1.027 187 W CA -0.706 56.700 57.345 0.101 0.000 1.233 187 W CB 1.803 31.300 29.460 0.062 0.000 1.370 187 W HN 0.283 nan 8.180 nan 0.000 0.453 188 I N 5.262 125.892 120.570 0.101 0.000 2.315 188 I HA 0.321 4.503 4.170 0.020 0.000 0.291 188 I C -0.514 175.651 176.117 0.080 0.000 1.006 188 I CA -0.788 60.507 61.300 -0.009 0.000 1.265 188 I CB 0.755 38.724 38.000 -0.052 0.000 1.387 188 I HN 0.123 nan 8.210 nan 0.000 0.475 189 L N 4.604 125.845 121.223 0.030 0.000 2.283 189 L HA 0.881 5.233 4.340 0.020 0.000 0.259 189 L C 0.625 177.496 176.870 0.001 0.000 1.027 189 L CA 0.132 54.993 54.840 0.035 0.000 0.828 189 L CB 1.487 43.555 42.059 0.015 0.000 1.380 189 L HN 0.840 nan 8.230 nan 0.000 0.425 190 G N 0.654 109.445 108.800 -0.014 0.000 2.554 190 G HA2 -0.198 3.774 3.960 0.020 0.000 0.253 190 G HA3 -0.198 3.774 3.960 0.020 0.000 0.253 190 G C -0.187 174.742 174.900 0.048 0.000 1.172 190 G CA -0.003 45.095 45.100 -0.005 0.000 0.950 190 G HN 0.676 nan 8.290 nan 0.000 0.557 191 E N 0.680 120.919 120.200 0.064 0.000 2.197 191 E HA 0.463 4.825 4.350 0.020 0.000 0.281 191 E C -0.077 176.595 176.600 0.120 0.000 0.995 191 E CA -0.595 55.862 56.400 0.096 0.000 0.808 191 E CB 0.638 30.385 29.700 0.078 0.000 1.093 191 E HN 0.580 nan 8.360 nan 0.000 0.394 192 H N 3.024 122.119 119.070 0.042 0.000 2.897 192 H HA 0.296 4.864 4.556 0.020 0.000 0.347 192 H C 0.571 175.916 175.328 0.029 0.000 1.068 192 H CA 1.981 58.051 56.048 0.036 0.000 1.426 192 H CB 0.538 30.323 29.762 0.039 0.000 1.410 192 H HN 0.794 nan 8.280 nan 0.000 0.597 193 G N 3.919 112.432 108.800 -0.479 0.000 2.466 193 G HA2 -0.272 3.700 3.960 0.020 0.000 0.218 193 G HA3 -0.272 3.700 3.960 0.020 0.000 0.218 193 G C 0.526 175.339 174.900 -0.145 0.000 1.237 193 G CA 0.153 45.065 45.100 -0.313 0.000 0.954 193 G HN 0.740 nan 8.290 nan 0.000 0.580 194 D N 0.100 120.451 120.400 -0.082 0.000 2.348 194 D HA 0.093 4.745 4.640 0.020 0.000 0.216 194 D C 1.916 178.236 176.300 0.034 0.000 0.970 194 D CA 1.440 55.420 54.000 -0.033 0.000 0.889 194 D CB -0.198 40.586 40.800 -0.026 0.000 0.912 194 D HN 0.318 nan 8.370 nan 0.000 0.524 195 S N -0.063 115.655 115.700 0.030 0.000 2.605 195 S HA 0.058 4.540 4.470 0.020 0.000 0.217 195 S C 0.687 175.322 174.600 0.057 0.000 0.958 195 S CA -0.311 57.926 58.200 0.061 0.000 0.919 195 S CB -0.101 63.136 63.200 0.062 0.000 0.780 195 S HN 0.450 nan 8.310 nan 0.000 0.507 196 S N 1.307 117.047 115.700 0.067 0.000 2.584 196 S HA 0.337 4.819 4.470 0.020 0.000 0.270 196 S C -0.054 174.520 174.600 -0.043 0.000 1.346 196 S CA -0.617 57.618 58.200 0.058 0.000 1.018 196 S CB 0.685 63.950 63.200 0.108 0.000 0.899 196 S HN 0.063 nan 8.310 nan 0.000 0.542 197 V N 2.507 122.345 119.914 -0.128 0.000 2.326 197 V HA 0.420 4.552 4.120 0.020 0.000 0.281 197 V C -2.344 173.506 176.094 -0.407 0.000 1.015 197 V CA -2.050 60.071 62.300 -0.298 0.000 0.823 197 V CB 0.781 32.484 31.823 -0.200 0.000 1.009 197 V HN 0.826 nan 8.190 nan 0.000 0.436 198 P HA 0.152 nan 4.420 nan 0.000 0.276 198 P C -0.243 176.520 177.300 -0.896 0.000 1.264 198 P CA 0.042 62.581 63.100 -0.935 0.000 0.769 198 P CB 1.407 32.218 31.700 -1.482 0.000 0.840 199 V N 5.559 125.200 119.914 -0.455 0.000 2.276 199 V HA 0.051 4.183 4.120 0.020 0.000 0.249 199 V C 1.182 177.215 176.094 -0.101 0.000 1.160 199 V CA -0.121 62.059 62.300 -0.201 0.000 1.042 199 V CB -0.916 30.911 31.823 0.008 0.000 1.224 199 V HN 0.611 nan 8.190 nan 0.000 0.496 200 W N 2.063 123.417 121.300 0.089 0.000 2.350 200 W HA -0.225 4.447 4.660 0.021 0.000 0.289 200 W C 2.649 179.218 176.519 0.083 0.000 1.215 200 W CA 1.230 58.636 57.345 0.102 0.000 1.236 200 W CB -0.350 29.148 29.460 0.063 0.000 1.130 200 W HN 0.685 nan 8.180 nan 0.000 0.541 201 S N -0.553 115.311 115.700 0.274 0.000 2.423 201 S HA -0.019 4.463 4.470 0.020 0.000 0.231 201 S C 1.717 176.400 174.600 0.139 0.000 1.014 201 S CA 1.154 59.458 58.200 0.173 0.000 0.965 201 S CB -0.723 62.550 63.200 0.121 0.000 0.785 201 S HN 0.201 nan 8.310 nan 0.000 0.495 202 G N 0.720 109.611 108.800 0.151 0.000 3.805 202 G HA2 0.480 4.452 3.960 0.020 0.000 0.290 202 G HA3 0.480 4.452 3.960 0.020 0.000 0.290 202 G C -0.018 175.011 174.900 0.215 0.000 1.077 202 G CA -0.655 44.533 45.100 0.146 0.000 0.852 202 G HN 0.397 nan 8.290 nan 0.000 0.531 203 M N 2.361 122.087 119.600 0.210 0.000 2.185 203 M HA 0.292 4.784 4.480 0.020 0.000 0.357 203 M C 0.018 176.394 176.300 0.125 0.000 1.260 203 M CA -0.078 55.340 55.300 0.195 0.000 1.124 203 M CB 0.890 33.605 32.600 0.193 0.000 1.600 203 M HN 0.468 nan 8.290 nan 0.000 0.467 204 N N 1.175 119.961 118.700 0.143 0.000 3.185 204 N HA 0.511 5.263 4.740 0.020 0.000 0.238 204 N C -2.193 173.407 175.510 0.151 0.000 1.451 204 N CA -0.803 52.318 53.050 0.117 0.000 0.888 204 N CB 1.691 40.255 38.487 0.129 0.000 1.413 204 N HN 0.402 nan 8.380 nan 0.000 0.511 205 V N 0.500 120.476 119.914 0.104 0.000 2.588 205 V HA 0.648 4.780 4.120 0.020 0.000 0.304 205 V C 0.782 176.942 176.094 0.111 0.000 1.042 205 V CA 0.079 62.437 62.300 0.097 0.000 0.877 205 V CB 0.870 32.713 31.823 0.034 0.000 0.996 205 V HN 1.196 nan 8.190 nan 0.000 0.425 206 A N 3.907 126.813 122.820 0.143 0.000 2.748 206 A HA -0.040 4.292 4.320 0.020 0.000 0.297 206 A C 1.795 179.424 177.584 0.075 0.000 1.508 206 A CA 1.554 53.653 52.037 0.102 0.000 0.799 206 A CB -1.607 17.432 19.000 0.065 0.000 1.011 206 A HN 2.715 nan 8.150 nan 0.000 0.500 207 G N -3.262 105.588 108.800 0.083 0.000 2.184 207 G HA2 0.033 4.005 3.960 0.020 0.000 0.264 207 G HA3 0.033 4.005 3.960 0.020 0.000 0.264 207 G C 1.038 175.964 174.900 0.043 0.000 0.975 207 G CA 0.994 46.123 45.100 0.047 0.000 0.642 207 G HN 2.436 nan 8.290 nan 0.000 0.536 208 V N 0.987 120.930 119.914 0.047 0.000 2.334 208 V HA 0.756 4.888 4.120 0.020 0.000 0.267 208 V C 0.789 176.901 176.094 0.031 0.000 1.040 208 V CA 0.225 62.544 62.300 0.032 0.000 0.866 208 V CB 1.091 32.928 31.823 0.023 0.000 1.019 208 V HN 1.363 nan 8.190 nan 0.000 0.468 209 S N 6.631 122.348 115.700 0.030 0.000 2.571 209 S HA 0.043 4.525 4.470 0.020 0.000 0.297 209 S C 1.035 175.640 174.600 0.009 0.000 1.234 209 S CA -0.349 57.870 58.200 0.032 0.000 1.120 209 S CB 0.255 63.474 63.200 0.033 0.000 0.923 209 S HN 0.821 nan 8.310 nan 0.000 0.504 210 L N 4.797 126.010 121.223 -0.016 0.000 2.129 210 L HA -0.047 4.305 4.340 0.020 0.000 0.212 210 L C 2.448 179.292 176.870 -0.045 0.000 1.087 210 L CA 1.870 56.659 54.840 -0.085 0.000 0.757 210 L CB -1.047 40.883 42.059 -0.215 0.000 0.896 210 L HN 0.689 nan 8.230 nan 0.000 0.434 211 K N -0.536 119.867 120.400 0.005 0.000 2.032 211 K HA -0.145 4.188 4.320 0.020 0.000 0.209 211 K C 1.932 178.539 176.600 0.011 0.000 1.048 211 K CA 2.149 58.450 56.287 0.023 0.000 0.927 211 K CB -0.522 32.015 32.500 0.062 0.000 0.712 211 K HN 0.427 nan 8.250 nan 0.000 0.441 212 T N 0.273 114.835 114.554 0.013 0.000 2.904 212 T HA -0.055 4.307 4.350 0.020 0.000 0.267 212 T C 1.627 176.331 174.700 0.006 0.000 1.059 212 T CA 0.833 62.938 62.100 0.007 0.000 1.137 212 T CB -0.130 68.744 68.868 0.010 0.000 0.879 212 T HN 0.032 nan 8.240 nan 0.000 0.467 213 L N 0.041 121.273 121.223 0.014 0.000 2.179 213 L HA 0.237 4.589 4.340 0.020 0.000 0.208 213 L C 0.517 177.428 176.870 0.068 0.000 1.096 213 L CA 1.337 56.194 54.840 0.028 0.000 0.779 213 L CB -0.220 41.850 42.059 0.017 0.000 0.922 213 L HN 0.334 nan 8.230 nan 0.000 0.443 214 H N -1.401 117.623 119.070 -0.077 0.000 2.953 214 H HA 0.289 4.857 4.556 0.021 0.000 0.290 214 H C -2.064 173.210 175.328 -0.091 0.000 1.113 214 H CA -1.867 54.127 56.048 -0.090 0.000 1.454 214 H CB 1.317 30.992 29.762 -0.146 0.000 1.525 214 H HN -0.127 nan 8.280 nan 0.000 0.505 215 P HA -0.123 nan 4.420 nan 0.000 0.217 215 P C 0.434 177.632 177.300 -0.170 0.000 1.151 215 P CA 0.919 63.929 63.100 -0.150 0.000 0.828 215 P CB 0.295 31.909 31.700 -0.142 0.000 0.788 216 E N -0.187 119.853 120.200 -0.267 0.000 2.311 216 E HA 0.095 4.457 4.350 0.020 0.000 0.198 216 E C -0.235 176.288 176.600 -0.128 0.000 1.115 216 E CA -0.395 55.891 56.400 -0.190 0.000 1.140 216 E CB -0.683 28.899 29.700 -0.195 0.000 1.204 216 E HN 0.178 nan 8.360 nan 0.000 0.446 217 L N 0.825 121.969 121.223 -0.132 0.000 2.260 217 L HA 0.381 4.733 4.340 0.020 0.000 0.289 217 L C 0.978 177.487 176.870 -0.602 0.000 1.057 217 L CA 0.925 55.656 54.840 -0.183 0.000 0.811 217 L CB 0.883 42.869 42.059 -0.122 0.000 1.184 217 L HN 0.373 nan 8.230 nan 0.000 0.429 218 G N 2.100 110.358 108.800 -0.903 0.000 2.143 218 G HA2 -0.261 3.711 3.960 0.020 0.000 0.248 218 G HA3 -0.261 3.711 3.960 0.020 0.000 0.248 218 G C 0.323 174.802 174.900 -0.703 0.000 0.991 218 G CA 0.360 44.501 45.100 -1.598 0.000 0.689 218 G HN 0.681 nan 8.290 nan 0.000 0.522 219 T N 0.126 114.461 114.554 -0.366 0.000 2.929 219 T HA 0.488 4.850 4.350 0.020 0.000 0.284 219 T C 1.056 175.698 174.700 -0.097 0.000 1.014 219 T CA -0.142 61.853 62.100 -0.176 0.000 1.051 219 T CB 1.529 70.320 68.868 -0.128 0.000 1.028 219 T HN 0.015 nan 8.240 nan 0.000 0.485 220 D N 2.202 122.575 120.400 -0.045 0.000 2.078 220 D HA -0.074 4.579 4.640 0.020 0.000 0.193 220 D C 2.065 178.361 176.300 -0.006 0.000 0.990 220 D CA 1.253 55.247 54.000 -0.010 0.000 0.827 220 D CB -0.382 40.421 40.800 0.005 0.000 0.975 220 D HN 0.657 nan 8.370 nan 0.000 0.451 221 A N 0.773 123.584 122.820 -0.014 0.000 2.292 221 A HA -0.133 4.200 4.320 0.020 0.000 0.205 221 A C 0.636 178.218 177.584 -0.004 0.000 1.243 221 A CA 0.361 52.393 52.037 -0.009 0.000 0.783 221 A CB -0.528 18.462 19.000 -0.017 0.000 0.760 221 A HN 0.028 nan 8.150 nan 0.000 0.498 222 D N 0.534 120.936 120.400 0.004 0.000 2.342 222 D HA 0.086 4.738 4.640 0.020 0.000 0.260 222 D C 1.041 177.393 176.300 0.086 0.000 1.278 222 D CA 0.125 54.150 54.000 0.042 0.000 0.910 222 D CB 0.404 41.239 40.800 0.058 0.000 1.079 222 D HN 0.337 nan 8.370 nan 0.000 0.496 223 K N 2.611 123.063 120.400 0.087 0.000 2.097 223 K HA -0.253 4.079 4.320 0.020 0.000 0.214 223 K C 1.381 178.060 176.600 0.131 0.000 1.052 223 K CA 1.708 58.055 56.287 0.100 0.000 0.932 223 K CB 0.149 32.711 32.500 0.102 0.000 0.716 223 K HN 0.572 nan 8.250 nan 0.000 0.455 224 E N -0.095 120.241 120.200 0.226 0.000 2.318 224 E HA -0.045 4.317 4.350 0.020 0.000 0.193 224 E C -0.132 176.541 176.600 0.122 0.000 0.998 224 E CA 0.078 56.599 56.400 0.201 0.000 0.859 224 E CB 0.376 30.273 29.700 0.329 0.000 0.812 224 E HN 0.228 nan 8.360 nan 0.000 0.492 225 Q N -1.932 117.972 119.800 0.173 0.000 2.470 225 Q HA -0.187 4.165 4.340 0.020 0.000 0.281 225 Q C -0.123 175.953 176.000 0.127 0.000 1.260 225 Q CA 0.155 56.020 55.803 0.104 0.000 0.815 225 Q CB -1.989 26.772 28.738 0.039 0.000 1.204 225 Q HN 0.430 nan 8.270 nan 0.000 0.444 226 W N 0.693 122.016 121.300 0.038 0.000 2.421 226 W HA -0.105 4.567 4.660 0.019 0.000 0.270 226 W C 2.178 178.844 176.519 0.245 0.000 1.233 226 W CA 1.542 58.961 57.345 0.123 0.000 1.226 226 W CB 0.006 29.532 29.460 0.110 0.000 1.121 226 W HN 0.308 nan 8.180 nan 0.000 0.579 227 K N 0.411 120.981 120.400 0.283 0.000 2.103 227 K HA -0.293 4.040 4.320 0.020 0.000 0.207 227 K C 1.987 178.793 176.600 0.344 0.000 1.048 227 K CA 1.809 58.300 56.287 0.339 0.000 0.930 227 K CB -0.247 32.332 32.500 0.132 0.000 0.716 227 K HN 0.104 nan 8.250 nan 0.000 0.444 228 Q N 0.006 119.928 119.800 0.204 0.000 2.364 228 Q HA -0.117 4.235 4.340 0.020 0.000 0.209 228 Q C 1.477 177.565 176.000 0.147 0.000 0.977 228 Q CA 1.065 56.947 55.803 0.132 0.000 0.885 228 Q CB 0.228 28.999 28.738 0.054 0.000 0.941 228 Q HN 0.174 nan 8.270 nan 0.000 0.464 229 V N -0.596 119.461 119.914 0.239 0.000 2.379 229 V HA -0.214 3.918 4.120 0.020 0.000 0.245 229 V C 2.024 178.311 176.094 0.321 0.000 1.044 229 V CA 2.020 64.485 62.300 0.275 0.000 1.036 229 V CB -0.697 31.324 31.823 0.330 0.000 0.664 229 V HN 0.540 nan 8.190 nan 0.000 0.453 230 H N 0.652 119.864 119.070 0.237 0.000 2.457 230 H HA -0.138 4.430 4.556 0.020 0.000 0.294 230 H C 2.104 177.436 175.328 0.007 0.000 1.064 230 H CA 1.727 57.752 56.048 -0.039 0.000 1.330 230 H CB 0.038 29.728 29.762 -0.119 0.000 1.395 230 H HN 0.204 nan 8.280 nan 0.000 0.541 231 K N 0.716 121.125 120.400 0.015 0.000 2.057 231 K HA -0.133 4.199 4.320 0.020 0.000 0.207 231 K C 2.257 178.815 176.600 -0.070 0.000 1.049 231 K CA 1.725 57.988 56.287 -0.040 0.000 0.931 231 K CB -0.202 32.331 32.500 0.054 0.000 0.714 231 K HN 0.501 nan 8.250 nan 0.000 0.440 232 Q N -0.730 119.063 119.800 -0.011 0.000 2.123 232 Q HA -0.051 4.301 4.340 0.020 0.000 0.199 232 Q C 1.945 177.938 176.000 -0.011 0.000 0.966 232 Q CA 1.237 57.045 55.803 0.008 0.000 0.845 232 Q CB 0.133 28.897 28.738 0.044 0.000 0.907 232 Q HN 0.081 nan 8.270 nan 0.000 0.439 233 V N 0.226 120.116 119.914 -0.041 0.000 2.343 233 V HA -0.222 3.910 4.120 0.020 0.000 0.247 233 V C 2.228 178.246 176.094 -0.127 0.000 1.051 233 V CA 1.787 64.056 62.300 -0.053 0.000 1.036 233 V CB -0.450 31.326 31.823 -0.078 0.000 0.654 233 V HN 0.428 nan 8.190 nan 0.000 0.451 234 V N -0.622 119.136 119.914 -0.259 0.000 2.548 234 V HA -0.155 3.977 4.120 0.020 0.000 0.249 234 V C 1.869 177.893 176.094 -0.117 0.000 1.055 234 V CA 2.342 64.501 62.300 -0.234 0.000 1.065 234 V CB -0.556 31.078 31.823 -0.315 0.000 0.681 234 V HN 0.516 nan 8.190 nan 0.000 0.462 235 D N 0.040 120.399 120.400 -0.068 0.000 2.347 235 D HA 0.029 4.681 4.640 0.020 0.000 0.213 235 D C 2.332 178.678 176.300 0.077 0.000 0.985 235 D CA 1.158 55.169 54.000 0.019 0.000 0.879 235 D CB 0.186 41.004 40.800 0.030 0.000 0.919 235 D HN 0.483 nan 8.370 nan 0.000 0.526 236 S N 0.071 115.790 115.700 0.031 0.000 2.383 236 S HA -0.182 4.300 4.470 0.020 0.000 0.229 236 S C 1.958 176.579 174.600 0.035 0.000 1.030 236 S CA 1.249 59.472 58.200 0.038 0.000 1.002 236 S CB 0.043 63.261 63.200 0.031 0.000 0.829 236 S HN 0.393 nan 8.310 nan 0.000 0.467 237 A N -0.128 122.718 122.820 0.043 0.000 1.874 237 A HA 0.014 4.347 4.320 0.020 0.000 0.214 237 A C 1.864 179.470 177.584 0.038 0.000 1.189 237 A CA 1.210 53.269 52.037 0.036 0.000 0.615 237 A CB -1.012 18.018 19.000 0.049 0.000 0.830 237 A HN 0.629 nan 8.150 nan 0.000 0.443 238 Y N 1.287 121.575 120.300 -0.021 0.000 2.102 238 Y HA -0.283 4.279 4.550 0.020 0.000 0.280 238 Y C 2.219 178.108 175.900 -0.019 0.000 1.178 238 Y CA 2.433 60.522 58.100 -0.018 0.000 1.146 238 Y CB -0.011 38.436 38.460 -0.022 0.000 0.968 238 Y HN 0.351 nan 8.280 nan 0.000 0.504 239 E N -0.359 119.787 120.200 -0.090 0.000 2.107 239 E HA -0.120 4.242 4.350 0.020 0.000 0.191 239 E C 2.442 178.936 176.600 -0.177 0.000 0.982 239 E CA 1.296 57.596 56.400 -0.166 0.000 0.809 239 E CB -0.537 29.178 29.700 0.024 0.000 0.756 239 E HN 0.480 nan 8.360 nan 0.000 0.459 240 V N 1.704 121.548 119.914 -0.116 0.000 2.323 240 V HA -0.188 3.944 4.120 0.020 0.000 0.244 240 V C 2.457 178.448 176.094 -0.172 0.000 1.041 240 V CA 1.146 63.375 62.300 -0.118 0.000 1.025 240 V CB -0.427 31.350 31.823 -0.077 0.000 0.656 240 V HN 0.146 nan 8.190 nan 0.000 0.451 241 I N 0.202 120.672 120.570 -0.167 0.000 2.151 241 I HA -0.336 3.846 4.170 0.020 0.000 0.243 241 I C 2.599 178.586 176.117 -0.217 0.000 1.080 241 I CA 2.079 63.279 61.300 -0.165 0.000 1.339 241 I CB -0.429 37.506 38.000 -0.108 0.000 1.039 241 I HN 0.295 nan 8.210 nan 0.000 0.409 242 K N 1.098 121.292 120.400 -0.344 0.000 2.160 242 K HA -0.200 4.132 4.320 0.020 0.000 0.206 242 K C 2.031 178.507 176.600 -0.206 0.000 1.047 242 K CA 1.499 57.578 56.287 -0.346 0.000 0.930 242 K CB -0.007 32.148 32.500 -0.576 0.000 0.720 242 K HN 0.310 nan 8.250 nan 0.000 0.450 243 L N 0.156 121.269 121.223 -0.184 0.000 2.168 243 L HA -0.039 4.313 4.340 0.020 0.000 0.203 243 L C 2.179 178.970 176.870 -0.132 0.000 1.078 243 L CA 1.107 55.867 54.840 -0.132 0.000 0.780 243 L CB -0.017 41.976 42.059 -0.110 0.000 0.939 243 L HN 0.182 nan 8.230 nan 0.000 0.451 244 K N -1.264 119.024 120.400 -0.187 0.000 2.402 244 K HA 0.326 4.658 4.320 0.020 0.000 0.204 244 K C 1.091 177.496 176.600 -0.325 0.000 1.056 244 K CA 0.639 56.781 56.287 -0.242 0.000 1.069 244 K CB 1.192 33.517 32.500 -0.291 0.000 0.888 244 K HN 0.080 nan 8.250 nan 0.000 0.546 245 G N 0.709 109.368 108.800 -0.235 0.000 2.194 245 G HA2 -0.266 3.706 3.960 0.020 0.000 0.236 245 G HA3 -0.266 3.706 3.960 0.020 0.000 0.236 245 G C -0.204 174.715 174.900 0.031 0.000 0.987 245 G CA 0.465 45.518 45.100 -0.078 0.000 0.635 245 G HN 0.595 nan 8.290 nan 0.000 0.520 246 Y N -2.473 117.783 120.300 -0.074 0.000 2.932 246 Y HA 0.590 5.151 4.550 0.019 0.000 0.384 246 Y C -0.447 175.398 175.900 -0.091 0.000 1.193 246 Y CA -0.476 57.577 58.100 -0.078 0.000 1.161 246 Y CB 0.189 38.597 38.460 -0.087 0.000 1.500 246 Y HN 0.984 nan 8.280 nan 0.000 0.463 247 T N -1.734 112.881 114.554 0.102 0.000 2.908 247 T HA 0.798 5.160 4.350 0.020 0.000 0.290 247 T C -0.322 174.410 174.700 0.053 0.000 1.034 247 T CA 0.200 62.299 62.100 -0.002 0.000 1.010 247 T CB 2.147 71.013 68.868 -0.003 0.000 1.068 247 T HN 1.305 nan 8.240 nan 0.000 0.481 248 T N -1.314 113.174 114.554 -0.111 0.000 3.631 248 T HA 0.144 4.506 4.350 0.020 0.000 0.264 248 T C 1.259 175.837 174.700 -0.203 0.000 0.974 248 T CA -0.396 61.545 62.100 -0.265 0.000 1.143 248 T CB -0.660 67.804 68.868 -0.673 0.000 1.149 248 T HN 0.677 nan 8.240 nan 0.000 0.410 249 W N 2.598 123.927 121.300 0.049 0.000 2.335 249 W HA 0.211 4.883 4.660 0.021 0.000 0.311 249 W C 2.995 179.517 176.519 0.006 0.000 1.213 249 W CA 0.809 58.166 57.345 0.020 0.000 1.274 249 W CB -0.383 29.076 29.460 -0.001 0.000 1.148 249 W HN 0.459 nan 8.180 nan 0.000 0.498 250 A N 0.022 122.969 122.820 0.212 0.000 1.897 250 A HA -0.126 4.206 4.320 0.020 0.000 0.215 250 A C 1.863 179.498 177.584 0.085 0.000 1.181 250 A CA 1.466 53.575 52.037 0.119 0.000 0.620 250 A CB -0.833 18.207 19.000 0.066 0.000 0.821 250 A HN 0.251 nan 8.150 nan 0.000 0.443 251 I N 0.285 120.895 120.570 0.068 0.000 2.226 251 I HA -0.093 4.090 4.170 0.020 0.000 0.245 251 I C 2.192 178.336 176.117 0.045 0.000 1.100 251 I CA 1.727 63.054 61.300 0.045 0.000 1.374 251 I CB -0.675 37.342 38.000 0.029 0.000 1.057 251 I HN 0.184 nan 8.210 nan 0.000 0.413 252 G N 0.282 109.117 108.800 0.060 0.000 2.394 252 G HA2 -0.153 3.819 3.960 0.020 0.000 0.215 252 G HA3 -0.153 3.819 3.960 0.020 0.000 0.215 252 G C 1.695 176.644 174.900 0.081 0.000 1.165 252 G CA 0.748 45.887 45.100 0.065 0.000 0.784 252 G HN 0.446 nan 8.290 nan 0.000 0.535 253 L N 1.437 122.724 121.223 0.107 0.000 2.081 253 L HA -0.157 4.195 4.340 0.020 0.000 0.212 253 L C 3.275 180.181 176.870 0.060 0.000 1.080 253 L CA 1.674 56.565 54.840 0.084 0.000 0.754 253 L CB -0.293 41.817 42.059 0.084 0.000 0.893 253 L HN 0.460 nan 8.230 nan 0.000 0.433 254 S N -1.114 114.618 115.700 0.053 0.000 2.395 254 S HA -0.094 4.388 4.470 0.020 0.000 0.225 254 S C 1.916 176.525 174.600 0.016 0.000 1.027 254 S CA 0.913 59.137 58.200 0.039 0.000 0.965 254 S CB -0.369 62.854 63.200 0.038 0.000 0.812 254 S HN 0.143 nan 8.310 nan 0.000 0.482 255 V N 2.413 122.335 119.914 0.014 0.000 2.427 255 V HA -0.040 4.092 4.120 0.020 0.000 0.248 255 V C 3.131 179.228 176.094 0.005 0.000 1.051 255 V CA 1.583 63.883 62.300 0.000 0.000 1.048 255 V CB -1.366 30.462 31.823 0.009 0.000 0.666 255 V HN 0.679 nan 8.190 nan 0.000 0.456 256 A N -0.057 122.778 122.820 0.025 0.000 2.019 256 A HA -0.275 4.057 4.320 0.020 0.000 0.219 256 A C 2.002 179.602 177.584 0.026 0.000 1.164 256 A CA 2.047 54.102 52.037 0.030 0.000 0.644 256 A CB -0.536 18.491 19.000 0.045 0.000 0.805 256 A HN 0.629 nan 8.150 nan 0.000 0.449 257 D N -0.314 120.101 120.400 0.024 0.000 2.162 257 D HA -0.053 4.599 4.640 0.020 0.000 0.203 257 D C 1.776 178.062 176.300 -0.023 0.000 0.967 257 D CA 0.875 54.898 54.000 0.039 0.000 0.840 257 D CB -0.177 40.666 40.800 0.072 0.000 0.972 257 D HN 0.412 nan 8.370 nan 0.000 0.482 258 L N 0.057 121.208 121.223 -0.120 0.000 2.093 258 L HA -0.040 4.312 4.340 0.020 0.000 0.208 258 L C 2.598 179.412 176.870 -0.094 0.000 1.085 258 L CA 0.983 55.674 54.840 -0.249 0.000 0.755 258 L CB -0.537 41.395 42.059 -0.212 0.000 0.904 258 L HN 0.074 nan 8.230 nan 0.000 0.435 259 A N 0.009 122.810 122.820 -0.032 0.000 1.877 259 A HA -0.275 4.057 4.320 0.020 0.000 0.216 259 A C 2.275 179.874 177.584 0.024 0.000 1.186 259 A CA 1.929 53.969 52.037 0.006 0.000 0.620 259 A CB -0.568 18.442 19.000 0.017 0.000 0.822 259 A HN 0.463 nan 8.150 nan 0.000 0.443 260 E N -0.069 120.151 120.200 0.033 0.000 2.085 260 E HA -0.177 4.185 4.350 0.020 0.000 0.194 260 E C 2.137 178.779 176.600 0.070 0.000 0.994 260 E CA 1.534 57.966 56.400 0.052 0.000 0.801 260 E CB -0.089 29.650 29.700 0.064 0.000 0.743 260 E HN 0.587 nan 8.360 nan 0.000 0.453 261 S N 0.280 116.035 115.700 0.091 0.000 2.368 261 S HA -0.113 4.370 4.470 0.020 0.000 0.224 261 S C 1.934 176.589 174.600 0.093 0.000 1.029 261 S CA 0.946 59.229 58.200 0.138 0.000 0.988 261 S CB -0.180 63.195 63.200 0.291 0.000 0.838 261 S HN 0.255 nan 8.310 nan 0.000 0.462 262 I N 1.855 122.461 120.570 0.061 0.000 2.090 262 I HA -0.215 3.967 4.170 0.020 0.000 0.236 262 I C 2.469 178.615 176.117 0.047 0.000 1.064 262 I CA 1.131 62.462 61.300 0.052 0.000 1.324 262 I CB -0.385 37.639 38.000 0.041 0.000 1.044 262 I HN 0.251 nan 8.210 nan 0.000 0.399 263 M N 0.150 119.776 119.600 0.042 0.000 2.149 263 M HA -0.211 4.281 4.480 0.020 0.000 0.261 263 M C 1.950 178.273 176.300 0.037 0.000 1.064 263 M CA 1.790 57.113 55.300 0.038 0.000 1.102 263 M CB -1.137 31.484 32.600 0.036 0.000 1.369 263 M HN 0.199 nan 8.290 nan 0.000 0.408 264 K N -0.100 120.326 120.400 0.044 0.000 2.374 264 K HA 0.026 4.358 4.320 0.020 0.000 0.196 264 K C 0.259 176.884 176.600 0.043 0.000 1.023 264 K CA -0.146 56.166 56.287 0.042 0.000 1.103 264 K CB 0.077 32.605 32.500 0.046 0.000 0.848 264 K HN 0.224 nan 8.250 nan 0.000 0.528 265 N N 1.068 119.797 118.700 0.047 0.000 2.735 265 N HA -0.191 4.561 4.740 0.020 0.000 0.248 265 N C 0.191 175.734 175.510 0.055 0.000 1.083 265 N CA 0.311 53.389 53.050 0.048 0.000 0.703 265 N CB -1.401 37.107 38.487 0.034 0.000 1.005 265 N HN 0.223 nan 8.380 nan 0.000 0.550 266 L N -0.261 121.005 121.223 0.072 0.000 2.201 266 L HA 0.008 4.360 4.340 0.020 0.000 0.212 266 L C 1.247 178.155 176.870 0.064 0.000 1.105 266 L CA 1.021 55.903 54.840 0.070 0.000 0.775 266 L CB -0.255 41.856 42.059 0.087 0.000 0.913 266 L HN 0.339 nan 8.230 nan 0.000 0.440 267 R N 0.310 120.857 120.500 0.079 0.000 3.422 267 R HA -0.144 4.209 4.340 0.020 0.000 0.267 267 R C -0.101 176.225 176.300 0.043 0.000 1.074 267 R CA 0.333 56.471 56.100 0.063 0.000 0.718 267 R CB -1.637 28.688 30.300 0.041 0.000 1.157 267 R HN 0.429 nan 8.270 nan 0.000 0.440 268 R N 0.172 120.696 120.500 0.041 0.000 2.560 268 R HA 0.360 4.712 4.340 0.020 0.000 0.270 268 R C 0.321 176.553 176.300 -0.113 0.000 1.074 268 R CA -0.589 55.472 56.100 -0.064 0.000 1.140 268 R CB 1.091 31.291 30.300 -0.168 0.000 1.073 268 R HN -0.109 nan 8.270 nan 0.000 0.527 269 V N 4.199 124.048 119.914 -0.109 0.000 2.432 269 V HA 0.164 4.297 4.120 0.020 0.000 0.271 269 V C 0.130 176.227 176.094 0.005 0.000 1.046 269 V CA -0.107 62.199 62.300 0.010 0.000 0.945 269 V CB 0.615 32.471 31.823 0.056 0.000 0.992 269 V HN 0.638 nan 8.190 nan 0.000 0.471 270 H N 5.871 125.108 119.070 0.278 0.000 2.622 270 H HA 0.404 4.970 4.556 0.017 0.000 0.363 270 H C -2.567 172.979 175.328 0.362 0.000 1.151 270 H CA -2.303 53.918 56.048 0.287 0.000 1.184 270 H CB 2.502 32.358 29.762 0.157 0.000 1.643 270 H HN 0.346 nan 8.280 nan 0.000 0.531 271 P HA 0.178 nan 4.420 nan 0.000 0.266 271 P C -0.187 177.250 177.300 0.229 0.000 1.586 271 P CA 0.054 63.395 63.100 0.402 0.000 1.088 271 P CB -0.247 31.686 31.700 0.388 0.000 1.584 272 I N -1.471 119.215 120.570 0.192 0.000 3.170 272 I HA 0.629 4.811 4.170 0.020 0.000 0.312 272 I C -0.339 175.848 176.117 0.116 0.000 1.085 272 I CA -1.418 59.958 61.300 0.128 0.000 0.999 272 I CB 2.051 40.120 38.000 0.114 0.000 1.233 272 I HN -0.056 nan 8.210 nan 0.000 0.467 273 S N 0.792 116.565 115.700 0.122 0.000 2.438 273 S HA 0.546 5.028 4.470 0.020 0.000 0.293 273 S C -0.433 174.329 174.600 0.270 0.000 1.141 273 S CA -0.133 58.169 58.200 0.170 0.000 1.080 273 S CB 0.435 63.732 63.200 0.162 0.000 0.978 273 S HN 0.741 nan 8.310 nan 0.000 0.479 274 T N 4.528 119.190 114.554 0.180 0.000 2.903 274 T HA 0.366 4.728 4.350 0.020 0.000 0.299 274 T C -0.722 173.639 174.700 -0.565 0.000 1.093 274 T CA -0.665 61.418 62.100 -0.028 0.000 1.002 274 T CB 1.038 69.873 68.868 -0.055 0.000 1.127 274 T HN 0.569 nan 8.240 nan 0.000 0.488 275 M N 5.086 123.989 119.600 -1.162 0.000 2.350 275 M HA 0.218 4.710 4.480 0.020 0.000 0.338 275 M C -0.405 175.511 176.300 -0.639 0.000 1.559 275 M CA -0.623 53.809 55.300 -1.447 0.000 1.217 275 M CB -0.544 31.134 32.600 -1.536 0.000 1.808 275 M HN 0.514 nan 8.290 nan 0.000 0.458 276 L N 3.989 124.957 121.223 -0.424 0.000 3.209 276 L HA 0.475 4.827 4.340 0.020 0.000 0.279 276 L C 0.020 176.800 176.870 -0.149 0.000 1.301 276 L CA -0.635 54.073 54.840 -0.221 0.000 1.004 276 L CB -1.122 40.858 42.059 -0.132 0.000 1.402 276 L HN 0.541 nan 8.230 nan 0.000 0.577 277 K N 1.140 121.426 120.400 -0.190 0.000 2.472 277 K HA 0.397 4.729 4.320 0.020 0.000 0.280 277 K C 1.318 177.864 176.600 -0.091 0.000 1.028 277 K CA 1.378 57.583 56.287 -0.136 0.000 1.045 277 K CB 0.035 32.447 32.500 -0.147 0.000 0.902 277 K HN 0.636 nan 8.250 nan 0.000 0.478 278 G N 3.034 111.798 108.800 -0.060 0.000 2.254 278 G HA2 -0.193 3.779 3.960 0.020 0.000 0.225 278 G HA3 -0.193 3.779 3.960 0.020 0.000 0.225 278 G C -0.213 174.675 174.900 -0.019 0.000 1.003 278 G CA -0.081 44.994 45.100 -0.041 0.000 0.622 278 G HN 0.435 nan 8.290 nan 0.000 0.507 279 L N -0.603 120.631 121.223 0.018 0.000 2.331 279 L HA 0.568 4.920 4.340 0.020 0.000 0.268 279 L C 1.407 178.386 176.870 0.182 0.000 1.015 279 L CA -0.706 54.182 54.840 0.081 0.000 0.807 279 L CB 0.320 42.498 42.059 0.198 0.000 1.293 279 L HN 0.322 nan 8.230 nan 0.000 0.451 280 Y N 0.680 120.953 120.300 -0.046 0.000 3.305 280 Y HA -0.234 4.328 4.550 0.020 0.000 0.214 280 Y C 1.477 177.358 175.900 -0.032 0.000 1.185 280 Y CA 1.080 59.160 58.100 -0.034 0.000 1.326 280 Y CB -2.104 36.339 38.460 -0.027 0.000 1.367 280 Y HN 0.933 nan 8.280 nan 0.000 0.588 281 G N -1.363 107.470 108.800 0.054 0.000 2.168 281 G HA2 -0.324 3.649 3.960 0.020 0.000 0.257 281 G HA3 -0.324 3.649 3.960 0.020 0.000 0.257 281 G C 0.152 175.061 174.900 0.014 0.000 0.997 281 G CA 0.140 45.252 45.100 0.020 0.000 0.708 281 G HN 0.360 nan 8.290 nan 0.000 0.520 282 I N 0.304 120.886 120.570 0.020 0.000 2.662 282 I HA 0.347 4.529 4.170 0.020 0.000 0.291 282 I C 1.456 177.536 176.117 -0.062 0.000 1.046 282 I CA -0.259 61.029 61.300 -0.019 0.000 1.361 282 I CB 1.476 39.461 38.000 -0.025 0.000 1.429 282 I HN 0.409 nan 8.210 nan 0.000 0.558 283 K N 2.280 122.620 120.400 -0.101 0.000 2.424 283 K HA 0.318 4.651 4.320 0.020 0.000 0.200 283 K C 0.021 176.483 176.600 -0.230 0.000 1.279 283 K CA -0.184 56.022 56.287 -0.134 0.000 0.918 283 K CB 0.670 33.099 32.500 -0.119 0.000 1.287 283 K HN 0.365 nan 8.250 nan 0.000 0.502 284 E N 1.611 121.624 120.200 -0.311 0.000 2.264 284 E HA 0.215 4.577 4.350 0.020 0.000 0.260 284 E C -1.054 175.308 176.600 -0.397 0.000 0.961 284 E CA -0.704 55.353 56.400 -0.571 0.000 0.834 284 E CB 1.023 30.170 29.700 -0.923 0.000 1.230 284 E HN 0.032 nan 8.360 nan 0.000 0.412 285 D N 0.958 121.093 120.400 -0.442 0.000 2.357 285 D HA 0.186 4.838 4.640 0.020 0.000 0.265 285 D C -0.665 175.695 176.300 0.100 0.000 1.334 285 D CA 0.403 54.396 54.000 -0.012 0.000 0.984 285 D CB 0.077 41.129 40.800 0.420 0.000 1.077 285 D HN -0.040 nan 8.370 nan 0.000 0.514 286 V N 2.724 122.633 119.914 -0.008 0.000 3.087 286 V HA 0.414 4.546 4.120 0.020 0.000 0.306 286 V C -0.708 175.400 176.094 0.023 0.000 1.187 286 V CA -0.889 61.470 62.300 0.100 0.000 0.999 286 V CB 2.297 34.146 31.823 0.042 0.000 1.049 286 V HN 0.214 nan 8.190 nan 0.000 0.431 287 F N 4.039 124.004 119.950 0.025 0.000 2.411 287 F HA 0.729 5.267 4.527 0.019 0.000 0.352 287 F C -0.077 175.723 175.800 0.000 0.000 1.123 287 F CA -0.447 57.557 58.000 0.006 0.000 1.044 287 F CB 1.348 40.379 39.000 0.051 0.000 1.135 287 F HN 0.087 nan 8.300 nan 0.000 0.461 288 L N 2.001 123.266 121.223 0.070 0.000 2.371 288 L HA 0.462 4.814 4.340 0.020 0.000 0.262 288 L C -0.323 176.547 176.870 0.000 0.000 1.006 288 L CA -0.934 53.924 54.840 0.031 0.000 0.818 288 L CB 2.380 44.412 42.059 -0.044 0.000 1.354 288 L HN 0.424 nan 8.230 nan 0.000 0.415 289 S N 0.893 116.606 115.700 0.023 0.000 2.549 289 S HA 0.571 5.053 4.470 0.020 0.000 0.279 289 S C -0.346 174.233 174.600 -0.036 0.000 1.321 289 S CA -0.346 57.875 58.200 0.035 0.000 1.054 289 S CB 1.174 64.424 63.200 0.083 0.000 0.899 289 S HN 0.324 nan 8.310 nan 0.000 0.497 290 V N 4.528 124.439 119.914 -0.004 0.000 3.167 290 V HA 0.372 4.504 4.120 0.020 0.000 0.293 290 V C -2.666 173.465 176.094 0.061 0.000 1.379 290 V CA -1.960 60.298 62.300 -0.070 0.000 1.019 290 V CB 2.653 34.340 31.823 -0.226 0.000 1.115 290 V HN 0.567 nan 8.190 nan 0.000 0.442 291 P HA 0.377 nan 4.420 nan 0.000 0.276 291 P C -1.215 176.112 177.300 0.045 0.000 1.235 291 P CA -0.153 62.957 63.100 0.016 0.000 0.772 291 P CB 0.432 31.916 31.700 -0.361 0.000 0.871 292 C N 3.512 122.883 119.300 0.119 0.000 2.482 292 C HA 0.312 4.784 4.460 0.020 0.000 0.317 292 C C -0.064 175.001 174.990 0.125 0.000 1.197 292 C CA -0.533 58.551 59.018 0.110 0.000 1.432 292 C CB 1.635 29.457 27.740 0.136 0.000 2.062 292 C HN 0.311 nan 8.230 nan 0.000 0.471 293 V N 4.963 124.927 119.914 0.084 0.000 2.439 293 V HA 0.225 4.358 4.120 0.020 0.000 0.271 293 V C -0.041 176.122 176.094 0.115 0.000 1.040 293 V CA -0.065 62.287 62.300 0.086 0.000 1.002 293 V CB 0.782 32.633 31.823 0.047 0.000 1.000 293 V HN 0.601 nan 8.190 nan 0.000 0.477 294 L N 6.216 127.541 121.223 0.171 0.000 2.280 294 L HA 0.901 5.253 4.340 0.020 0.000 0.287 294 L C 0.334 177.287 176.870 0.139 0.000 1.023 294 L CA 0.684 55.633 54.840 0.182 0.000 0.819 294 L CB 0.905 43.145 42.059 0.302 0.000 1.212 294 L HN 0.676 nan 8.230 nan 0.000 0.420 295 G N 3.096 111.953 108.800 0.095 0.000 3.085 295 G HA2 0.204 4.176 3.960 0.020 0.000 0.264 295 G HA3 0.204 4.176 3.960 0.020 0.000 0.264 295 G C -0.087 174.847 174.900 0.057 0.000 1.206 295 G CA 0.295 45.439 45.100 0.074 0.000 0.809 295 G HN 0.619 nan 8.290 nan 0.000 0.592 296 Q N -0.842 118.984 119.800 0.043 0.000 2.364 296 Q HA 0.014 4.366 4.340 0.020 0.000 0.207 296 Q C 0.741 176.757 176.000 0.027 0.000 0.970 296 Q CA 1.722 57.544 55.803 0.032 0.000 0.888 296 Q CB -0.198 28.554 28.738 0.022 0.000 0.951 296 Q HN 0.519 nan 8.270 nan 0.000 0.469 297 N N 0.053 118.770 118.700 0.028 0.000 2.238 297 N HA 0.282 5.034 4.740 0.020 0.000 0.222 297 N C 0.044 175.578 175.510 0.040 0.000 1.133 297 N CA 0.118 53.182 53.050 0.023 0.000 0.854 297 N CB 1.413 39.908 38.487 0.014 0.000 1.041 297 N HN 0.455 nan 8.380 nan 0.000 0.510 298 G N 1.366 110.198 108.800 0.054 0.000 2.481 298 G HA2 -0.254 3.718 3.960 0.020 0.000 0.230 298 G HA3 -0.254 3.718 3.960 0.020 0.000 0.230 298 G C -0.582 174.362 174.900 0.072 0.000 1.210 298 G CA -0.754 44.389 45.100 0.071 0.000 0.936 298 G HN 0.107 nan 8.290 nan 0.000 0.583 299 I N 2.327 122.941 120.570 0.074 0.000 2.312 299 I HA 0.364 4.547 4.170 0.020 0.000 0.291 299 I C 1.437 177.581 176.117 0.045 0.000 1.031 299 I CA 0.413 61.753 61.300 0.067 0.000 1.293 299 I CB 1.621 39.660 38.000 0.064 0.000 1.403 299 I HN 0.662 nan 8.210 nan 0.000 0.484 300 S N 2.944 118.669 115.700 0.041 0.000 2.502 300 S HA 0.283 4.765 4.470 0.020 0.000 0.215 300 S C 0.297 174.908 174.600 0.018 0.000 1.009 300 S CA -0.296 57.920 58.200 0.027 0.000 0.908 300 S CB 0.363 63.579 63.200 0.026 0.000 0.801 300 S HN 0.563 nan 8.310 nan 0.000 0.505 301 D N -0.050 120.363 120.400 0.022 0.000 2.609 301 D HA 0.567 5.219 4.640 0.020 0.000 0.239 301 D C -1.691 174.621 176.300 0.020 0.000 1.229 301 D CA -0.344 53.664 54.000 0.014 0.000 0.808 301 D CB 2.641 43.447 40.800 0.010 0.000 1.448 301 D HN 0.009 nan 8.370 nan 0.000 0.433 302 V N 0.990 120.913 119.914 0.014 0.000 2.888 302 V HA 0.247 4.379 4.120 0.020 0.000 0.309 302 V C -0.342 175.760 176.094 0.014 0.000 1.114 302 V CA -0.786 61.532 62.300 0.030 0.000 0.940 302 V CB 2.412 34.270 31.823 0.059 0.000 1.021 302 V HN 0.359 nan 8.190 nan 0.000 0.426 303 V N 5.021 124.937 119.914 0.004 0.000 2.488 303 V HA 0.293 4.425 4.120 0.020 0.000 0.277 303 V C 0.361 176.455 176.094 -0.001 0.000 1.046 303 V CA -0.758 61.518 62.300 -0.040 0.000 0.986 303 V CB 1.177 32.927 31.823 -0.123 0.000 0.989 303 V HN 0.763 nan 8.190 nan 0.000 0.475 304 K N 4.818 125.168 120.400 -0.083 0.000 2.219 304 K HA 0.355 4.687 4.320 0.020 0.000 0.280 304 K C -0.522 175.989 176.600 -0.149 0.000 1.104 304 K CA -0.356 55.813 56.287 -0.197 0.000 0.925 304 K CB 0.872 33.219 32.500 -0.254 0.000 1.261 304 K HN 0.396 nan 8.250 nan 0.000 0.445 305 V N 2.678 122.561 119.914 -0.051 0.000 2.715 305 V HA -0.010 4.122 4.120 0.020 0.000 0.299 305 V C 0.654 176.715 176.094 -0.054 0.000 1.054 305 V CA -0.043 62.238 62.300 -0.032 0.000 1.077 305 V CB 1.035 32.889 31.823 0.052 0.000 0.972 305 V HN 0.649 nan 8.190 nan 0.000 0.484 306 T N 7.158 121.685 114.554 -0.046 0.000 2.776 306 T HA 0.417 4.779 4.350 0.020 0.000 0.292 306 T C -0.117 174.591 174.700 0.013 0.000 0.921 306 T CA -0.003 62.077 62.100 -0.033 0.000 1.038 306 T CB -0.410 68.439 68.868 -0.031 0.000 0.910 306 T HN 0.318 nan 8.240 nan 0.000 0.536 307 L N 2.367 123.609 121.223 0.032 0.000 2.343 307 L HA 0.388 4.740 4.340 0.020 0.000 0.275 307 L C 1.250 178.155 176.870 0.058 0.000 1.056 307 L CA -0.927 53.954 54.840 0.068 0.000 0.804 307 L CB 0.945 43.073 42.059 0.115 0.000 1.203 307 L HN 0.426 nan 8.230 nan 0.000 0.440 308 T N 0.458 115.057 114.554 0.076 0.000 2.937 308 T HA -0.087 4.275 4.350 0.020 0.000 0.316 308 T C 1.325 176.071 174.700 0.076 0.000 1.079 308 T CA 0.602 62.748 62.100 0.076 0.000 1.131 308 T CB 1.021 69.950 68.868 0.103 0.000 1.000 308 T HN 0.865 nan 8.240 nan 0.000 0.549 309 S N 2.438 118.172 115.700 0.057 0.000 2.372 309 S HA -0.215 4.268 4.470 0.020 0.000 0.227 309 S C 1.744 176.383 174.600 0.064 0.000 1.044 309 S CA 2.190 60.418 58.200 0.047 0.000 1.050 309 S CB -0.388 62.830 63.200 0.030 0.000 0.901 309 S HN 0.746 nan 8.310 nan 0.000 0.447 310 E N 1.006 121.258 120.200 0.087 0.000 2.085 310 E HA -0.086 4.276 4.350 0.020 0.000 0.194 310 E C 2.215 178.963 176.600 0.246 0.000 0.994 310 E CA 1.668 58.136 56.400 0.113 0.000 0.801 310 E CB -0.296 29.502 29.700 0.163 0.000 0.743 310 E HN 0.738 nan 8.360 nan 0.000 0.453 311 E N 0.440 120.795 120.200 0.259 0.000 2.051 311 E HA -0.188 4.174 4.350 0.020 0.000 0.192 311 E C 1.989 178.717 176.600 0.213 0.000 0.991 311 E CA 1.134 57.697 56.400 0.272 0.000 0.799 311 E CB -0.076 29.706 29.700 0.137 0.000 0.748 311 E HN 0.360 nan 8.360 nan 0.000 0.449 312 E N 0.912 121.199 120.200 0.146 0.000 2.058 312 E HA -0.247 4.115 4.350 0.020 0.000 0.194 312 E C 2.209 178.862 176.600 0.089 0.000 0.997 312 E CA 0.927 57.397 56.400 0.117 0.000 0.801 312 E CB -0.274 29.477 29.700 0.084 0.000 0.746 312 E HN 0.227 nan 8.360 nan 0.000 0.450 313 A N 2.415 125.266 122.820 0.051 0.000 1.896 313 A HA -0.294 4.038 4.320 0.020 0.000 0.220 313 A C 1.987 179.548 177.584 -0.039 0.000 1.206 313 A CA 2.045 54.064 52.037 -0.031 0.000 0.647 313 A CB -1.149 17.780 19.000 -0.119 0.000 0.828 313 A HN 0.361 nan 8.150 nan 0.000 0.455 314 H N -1.349 117.739 119.070 0.030 0.000 2.321 314 H HA -0.106 4.462 4.556 0.021 0.000 0.300 314 H C 2.142 177.484 175.328 0.023 0.000 1.087 314 H CA 1.723 57.787 56.048 0.026 0.000 1.319 314 H CB -0.394 29.381 29.762 0.021 0.000 1.379 314 H HN 0.379 nan 8.280 nan 0.000 0.501 315 L N 1.239 122.550 121.223 0.146 0.000 2.083 315 L HA -0.159 4.193 4.340 0.020 0.000 0.209 315 L C 2.610 179.513 176.870 0.055 0.000 1.083 315 L CA 1.505 56.391 54.840 0.077 0.000 0.752 315 L CB -0.378 41.715 42.059 0.057 0.000 0.899 315 L HN 0.175 nan 8.230 nan 0.000 0.433 316 K N -0.391 120.040 120.400 0.052 0.000 2.217 316 K HA -0.200 4.132 4.320 0.020 0.000 0.202 316 K C 2.215 178.834 176.600 0.031 0.000 1.051 316 K CA 1.117 57.424 56.287 0.033 0.000 0.952 316 K CB 0.048 32.563 32.500 0.024 0.000 0.736 316 K HN 0.194 nan 8.250 nan 0.000 0.453 317 K N 0.365 120.785 120.400 0.033 0.000 2.007 317 K HA -0.066 4.266 4.320 0.020 0.000 0.206 317 K C 2.031 178.661 176.600 0.050 0.000 1.047 317 K CA 1.580 57.886 56.287 0.033 0.000 0.937 317 K CB -0.078 32.433 32.500 0.018 0.000 0.718 317 K HN 0.044 nan 8.250 nan 0.000 0.438 318 S N 0.996 116.732 115.700 0.059 0.000 2.372 318 S HA -0.243 4.239 4.470 0.020 0.000 0.227 318 S C 2.054 176.695 174.600 0.067 0.000 1.044 318 S CA 1.518 59.756 58.200 0.064 0.000 1.050 318 S CB -0.481 62.758 63.200 0.065 0.000 0.901 318 S HN 0.550 nan 8.310 nan 0.000 0.447 319 A N 1.579 124.434 122.820 0.058 0.000 2.032 319 A HA -0.197 4.136 4.320 0.020 0.000 0.221 319 A C 1.779 179.422 177.584 0.098 0.000 1.165 319 A CA 1.854 53.927 52.037 0.060 0.000 0.645 319 A CB -0.521 18.493 19.000 0.023 0.000 0.807 319 A HN 0.406 nan 8.150 nan 0.000 0.453 320 D N -0.895 119.559 120.400 0.089 0.000 2.162 320 D HA -0.044 4.608 4.640 0.020 0.000 0.205 320 D C 2.119 178.499 176.300 0.134 0.000 0.964 320 D CA 1.732 55.803 54.000 0.119 0.000 0.847 320 D CB -0.698 40.148 40.800 0.078 0.000 0.988 320 D HN 0.422 nan 8.370 nan 0.000 0.480 321 T N 2.017 116.625 114.554 0.089 0.000 2.614 321 T HA -0.134 4.229 4.350 0.020 0.000 0.263 321 T C 1.962 176.706 174.700 0.074 0.000 1.055 321 T CA 0.509 62.649 62.100 0.066 0.000 1.162 321 T CB -0.504 68.394 68.868 0.049 0.000 0.863 321 T HN -0.033 nan 8.240 nan 0.000 0.414 322 L N 0.375 121.649 121.223 0.085 0.000 2.082 322 L HA -0.180 4.172 4.340 0.020 0.000 0.223 322 L C 2.100 179.028 176.870 0.096 0.000 1.086 322 L CA 1.700 56.590 54.840 0.083 0.000 0.793 322 L CB -1.375 40.747 42.059 0.106 0.000 0.896 322 L HN 0.562 nan 8.230 nan 0.000 0.441 323 W N -0.038 121.229 121.300 -0.056 0.000 2.418 323 W HA -0.096 4.575 4.660 0.020 0.000 0.292 323 W C 2.073 178.572 176.519 -0.035 0.000 1.213 323 W CA 1.086 58.390 57.345 -0.068 0.000 1.283 323 W CB -0.202 29.232 29.460 -0.042 0.000 1.119 323 W HN 0.290 nan 8.180 nan 0.000 0.542 324 G N 1.314 110.098 108.800 -0.027 0.000 2.440 324 G HA2 -0.282 3.690 3.960 0.020 0.000 0.218 324 G HA3 -0.282 3.690 3.960 0.020 0.000 0.218 324 G C 1.452 176.253 174.900 -0.165 0.000 1.154 324 G CA 1.339 46.371 45.100 -0.113 0.000 0.767 324 G HN 0.281 nan 8.290 nan 0.000 0.552 325 I N 0.075 120.574 120.570 -0.117 0.000 2.233 325 I HA -0.155 4.027 4.170 0.020 0.000 0.243 325 I C 3.008 179.027 176.117 -0.162 0.000 1.093 325 I CA 1.045 62.279 61.300 -0.110 0.000 1.380 325 I CB -0.308 37.654 38.000 -0.062 0.000 1.067 325 I HN 0.189 nan 8.210 nan 0.000 0.413 326 Q N 1.184 120.848 119.800 -0.227 0.000 2.084 326 Q HA -0.249 4.103 4.340 0.020 0.000 0.202 326 Q C 2.095 177.867 176.000 -0.380 0.000 0.978 326 Q CA 1.800 57.442 55.803 -0.268 0.000 0.844 326 Q CB -0.266 28.213 28.738 -0.433 0.000 0.898 326 Q HN 0.545 nan 8.270 nan 0.000 0.426 327 K N 0.634 120.611 120.400 -0.706 0.000 2.442 327 K HA -0.136 4.196 4.320 0.020 0.000 0.198 327 K C 0.744 177.186 176.600 -0.264 0.000 1.042 327 K CA 1.365 57.248 56.287 -0.673 0.000 0.958 327 K CB 0.147 32.117 32.500 -0.884 0.000 0.766 327 K HN 0.217 nan 8.250 nan 0.000 0.474 328 E N 0.527 120.616 120.200 -0.186 0.000 2.501 328 E HA 0.096 4.458 4.350 0.020 0.000 0.201 328 E C -0.418 176.149 176.600 -0.055 0.000 1.016 328 E CA -0.519 55.825 56.400 -0.094 0.000 0.920 328 E CB 0.311 29.955 29.700 -0.092 0.000 1.023 328 E HN 0.069 nan 8.360 nan 0.000 0.474 329 L N 1.535 122.744 121.223 -0.024 0.000 2.472 329 L HA 0.124 4.476 4.340 0.020 0.000 0.260 329 L C 0.261 177.089 176.870 -0.071 0.000 1.209 329 L CA 0.410 55.197 54.840 -0.088 0.000 0.817 329 L CB 0.627 42.607 42.059 -0.133 0.000 1.106 329 L HN 0.039 nan 8.230 nan 0.000 0.479 330 Q N 0.889 120.570 119.800 -0.198 0.000 2.322 330 Q HA 0.388 4.740 4.340 0.020 0.000 0.265 330 Q C -1.422 174.415 176.000 -0.270 0.000 0.985 330 Q CA -0.436 55.298 55.803 -0.114 0.000 0.849 330 Q CB 1.010 29.704 28.738 -0.074 0.000 1.274 330 Q HN 0.419 nan 8.270 nan 0.000 0.449 331 F N 0.000 119.946 119.950 -0.007 0.000 2.286 331 F HA 0.000 4.539 4.527 0.020 0.000 0.279 331 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 331 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 331 F HN 0.000 nan 8.300 nan 0.000 0.574