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 2i99_1_A DATA FIRST_RESID 2 DATA SEQUENCE SRVPAFLSAA EVEEHLRSSS LLIPPLETAL ANFSSGPEGG VMQPVRTVVP DATA SEQUENCE VTKHRGYLGV MPAYSAAEDA LTTKLVTFYE DRGITSVVPS HQATVLLFEP DATA SEQUENCE SNGTLLAVMD GNVITAKRTA AVSAIATKFL KPPSSEVLCI LGAGVQAYSH DATA SEQUENCE YEIFTEQFSF KEVRIWNRTK ENAEKFADTV QGEVRVCSSV QEAVAGADVI DATA SEQUENCE ITVTLATEPI LFGEWVKPGA HINAVGASRP DWRELDDELM KEAVLYVDSQ DATA SEQUENCE EAALKESGDV LLSGAEIFAE LGEVIKGVKP AHCEKTTVFK SLGMAVEDTV DATA SEQUENCE AAKLIYDSWS SG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.622 174.600 0.037 0.000 1.055 2 S CA 0.000 58.220 58.200 0.034 0.000 1.107 2 S CB 0.000 63.220 63.200 0.034 0.000 0.593 3 R N 0.268 120.793 120.500 0.042 0.000 2.428 3 R HA 0.702 5.856 4.340 1.356 0.000 0.294 3 R C -0.851 175.476 176.300 0.045 0.000 1.000 3 R CA -0.745 55.385 56.100 0.049 0.000 0.960 3 R CB 1.381 31.718 30.300 0.061 0.000 1.076 3 R HN 0.504 nan 8.270 nan 0.000 0.475 4 V N 5.309 125.254 119.914 0.051 0.000 2.530 4 V HA 0.166 5.099 4.120 1.356 0.000 0.282 4 V C -1.530 174.596 176.094 0.053 0.000 1.048 4 V CA -1.374 60.954 62.300 0.046 0.000 0.997 4 V CB 0.881 32.734 31.823 0.051 0.000 0.987 4 V HN 0.752 nan 8.190 nan 0.000 0.477 5 P HA 0.242 nan 4.420 nan 0.000 0.268 5 P C -0.500 176.829 177.300 0.048 0.000 1.205 5 P CA -0.147 62.961 63.100 0.012 0.000 0.771 5 P CB 0.925 32.607 31.700 -0.031 0.000 0.858 6 A N 3.234 126.075 122.820 0.035 0.000 2.340 6 A HA 0.455 5.589 4.320 1.356 0.000 0.268 6 A C -0.716 176.847 177.584 -0.035 0.000 1.100 6 A CA -0.380 51.675 52.037 0.029 0.000 0.803 6 A CB -0.080 18.889 19.000 -0.051 0.000 1.043 6 A HN 0.566 nan 8.150 nan 0.000 0.488 7 F N 2.496 122.371 119.950 -0.125 0.000 2.449 7 F HA 0.584 5.925 4.527 1.357 0.000 0.342 7 F C -0.842 174.849 175.800 -0.181 0.000 1.127 7 F CA -0.941 56.979 58.000 -0.135 0.000 0.975 7 F CB 1.155 40.121 39.000 -0.057 0.000 1.146 7 F HN 0.386 nan 8.300 nan 0.000 0.444 8 L N 6.615 127.224 121.223 -1.023 0.000 2.276 8 L HA 0.387 5.541 4.340 1.356 0.000 0.286 8 L C 0.294 176.618 176.870 -0.910 0.000 1.024 8 L CA -0.791 53.573 54.840 -0.793 0.000 0.826 8 L CB 1.337 42.990 42.059 -0.676 0.000 1.211 8 L HN 0.739 nan 8.230 nan 0.000 0.422 9 S N 1.942 117.343 115.700 -0.497 0.000 2.596 9 S HA 0.270 5.554 4.470 1.356 0.000 0.260 9 S C 1.329 175.850 174.600 -0.132 0.000 1.336 9 S CA 0.005 58.081 58.200 -0.207 0.000 0.993 9 S CB 1.556 64.806 63.200 0.083 0.000 0.923 9 S HN 0.674 nan 8.310 nan 0.000 0.567 10 A N 1.533 124.333 122.820 -0.033 0.000 1.940 10 A HA 0.096 5.230 4.320 1.356 0.000 0.219 10 A C 2.393 179.978 177.584 0.001 0.000 1.176 10 A CA 1.896 53.925 52.037 -0.013 0.000 0.631 10 A CB -1.681 17.335 19.000 0.026 0.000 0.814 10 A HN 1.351 nan 8.150 nan 0.000 0.446 11 A N -0.595 122.236 122.820 0.018 0.000 1.930 11 A HA -0.117 5.016 4.320 1.356 0.000 0.217 11 A C 1.952 179.555 177.584 0.031 0.000 1.175 11 A CA 1.792 53.844 52.037 0.025 0.000 0.627 11 A CB -0.424 18.598 19.000 0.036 0.000 0.815 11 A HN 0.610 nan 8.150 nan 0.000 0.443 12 E N -0.405 119.819 120.200 0.041 0.000 2.208 12 E HA -0.076 5.088 4.350 1.356 0.000 0.193 12 E C 1.679 178.356 176.600 0.129 0.000 0.988 12 E CA 1.033 57.497 56.400 0.107 0.000 0.828 12 E CB -0.045 29.727 29.700 0.120 0.000 0.763 12 E HN 0.328 nan 8.360 nan 0.000 0.478 13 V N 0.957 120.892 119.914 0.035 0.000 2.453 13 V HA -0.148 4.786 4.120 1.356 0.000 0.247 13 V C 2.278 178.405 176.094 0.054 0.000 1.048 13 V CA 1.485 63.808 62.300 0.038 0.000 1.049 13 V CB -0.368 31.441 31.823 -0.023 0.000 0.672 13 V HN 0.242 nan 8.190 nan 0.000 0.457 14 E N 0.440 120.657 120.200 0.029 0.000 2.153 14 E HA -0.199 4.965 4.350 1.356 0.000 0.194 14 E C 2.222 178.822 176.600 -0.001 0.000 0.988 14 E CA 1.197 57.607 56.400 0.017 0.000 0.811 14 E CB -0.021 29.684 29.700 0.009 0.000 0.746 14 E HN 0.713 nan 8.360 nan 0.000 0.466 15 E N -0.639 119.548 120.200 -0.022 0.000 2.107 15 E HA -0.126 5.038 4.350 1.356 0.000 0.191 15 E C 1.721 178.195 176.600 -0.210 0.000 0.982 15 E CA 0.650 56.976 56.400 -0.124 0.000 0.809 15 E CB -0.062 29.535 29.700 -0.173 0.000 0.756 15 E HN 0.365 nan 8.360 nan 0.000 0.459 16 H N -0.617 118.482 119.070 0.048 0.000 2.539 16 H HA 0.252 5.621 4.556 1.356 0.000 0.269 16 H C 0.185 175.535 175.328 0.037 0.000 0.980 16 H CA 0.329 56.410 56.048 0.055 0.000 1.152 16 H CB 0.759 30.580 29.762 0.099 0.000 1.407 16 H HN 0.048 nan 8.280 nan 0.000 0.564 17 L N 1.149 122.432 121.223 0.100 0.000 2.518 17 L HA 0.322 5.476 4.340 1.356 0.000 0.262 17 L C -0.430 176.460 176.870 0.034 0.000 0.982 17 L CA -0.204 54.676 54.840 0.066 0.000 0.873 17 L CB 0.841 42.938 42.059 0.064 0.000 1.198 17 L HN -0.082 nan 8.230 nan 0.000 0.427 18 R N 2.273 122.785 120.500 0.021 0.000 2.668 18 R HA 0.228 5.381 4.340 1.356 0.000 0.435 18 R C -0.557 175.745 176.300 0.004 0.000 1.059 18 R CA -0.026 56.079 56.100 0.009 0.000 1.073 18 R CB 1.083 31.381 30.300 -0.002 0.000 1.401 18 R HN 0.513 nan 8.270 nan 0.000 0.590 19 S N -0.832 114.871 115.700 0.004 0.000 2.550 19 S HA 0.022 5.306 4.470 1.356 0.000 0.274 19 S C 0.641 175.239 174.600 -0.003 0.000 1.110 19 S CA -0.588 57.609 58.200 -0.005 0.000 1.013 19 S CB 1.317 64.507 63.200 -0.017 0.000 1.152 19 S HN 0.161 nan 8.310 nan 0.000 0.450 20 S N 3.093 118.794 115.700 0.001 0.000 2.474 20 S HA -0.063 5.220 4.470 1.356 0.000 0.235 20 S C 1.660 176.249 174.600 -0.019 0.000 0.997 20 S CA 1.175 59.376 58.200 0.002 0.000 0.949 20 S CB -0.610 62.597 63.200 0.012 0.000 0.766 20 S HN 0.714 nan 8.310 nan 0.000 0.517 21 S N 2.085 117.762 115.700 -0.037 0.000 2.399 21 S HA 0.141 5.425 4.470 1.356 0.000 0.231 21 S C 1.589 176.159 174.600 -0.050 0.000 1.022 21 S CA 0.984 59.145 58.200 -0.066 0.000 0.983 21 S CB -0.482 62.666 63.200 -0.087 0.000 0.803 21 S HN 0.508 nan 8.310 nan 0.000 0.480 22 L N 0.839 122.044 121.223 -0.030 0.000 2.478 22 L HA 0.092 5.245 4.340 1.356 0.000 0.223 22 L C 1.709 178.574 176.870 -0.009 0.000 1.140 22 L CA 0.514 55.342 54.840 -0.019 0.000 0.842 22 L CB -0.400 41.653 42.059 -0.009 0.000 0.953 22 L HN 0.314 nan 8.230 nan 0.000 0.452 23 L N -0.654 120.565 121.223 -0.006 0.000 2.341 23 L HA -0.100 5.054 4.340 1.356 0.000 0.214 23 L C 2.362 179.232 176.870 0.001 0.000 1.115 23 L CA 0.560 55.402 54.840 0.004 0.000 0.820 23 L CB -0.155 41.910 42.059 0.010 0.000 0.944 23 L HN 0.215 nan 8.230 nan 0.000 0.452 24 I N 0.545 121.108 120.570 -0.011 0.000 2.113 24 I HA -0.272 4.712 4.170 1.356 0.000 0.242 24 I C -0.305 175.815 176.117 0.005 0.000 1.064 24 I CA 1.872 63.166 61.300 -0.009 0.000 1.320 24 I CB -1.458 36.520 38.000 -0.036 0.000 1.028 24 I HN 0.219 nan 8.210 nan 0.000 0.406 25 P HA -0.117 nan 4.420 nan 0.000 0.214 25 P C -1.249 176.059 177.300 0.013 0.000 1.162 25 P CA 1.917 65.021 63.100 0.007 0.000 0.879 25 P CB -1.215 30.485 31.700 -0.001 0.000 0.786 26 P HA -0.123 nan 4.420 nan 0.000 0.218 26 P C 1.580 178.889 177.300 0.014 0.000 1.148 26 P CA 1.401 64.509 63.100 0.012 0.000 0.822 26 P CB -0.395 31.313 31.700 0.013 0.000 0.784 27 L N -0.204 121.028 121.223 0.016 0.000 2.109 27 L HA -0.085 5.069 4.340 1.356 0.000 0.207 27 L C 2.695 179.577 176.870 0.020 0.000 1.086 27 L CA 1.343 56.194 54.840 0.018 0.000 0.760 27 L CB -0.814 41.257 42.059 0.021 0.000 0.910 27 L HN -0.040 nan 8.230 nan 0.000 0.437 28 E N -0.537 119.677 120.200 0.024 0.000 2.153 28 E HA -0.168 4.995 4.350 1.356 0.000 0.194 28 E C 2.047 178.657 176.600 0.017 0.000 0.988 28 E CA 1.631 58.045 56.400 0.023 0.000 0.811 28 E CB -0.113 29.621 29.700 0.056 0.000 0.746 28 E HN 0.462 nan 8.360 nan 0.000 0.466 29 T N 1.164 115.730 114.554 0.020 0.000 2.674 29 T HA -0.154 5.009 4.350 1.356 0.000 0.265 29 T C 2.081 176.796 174.700 0.024 0.000 1.039 29 T CA 1.340 63.451 62.100 0.018 0.000 1.150 29 T CB -0.274 68.602 68.868 0.013 0.000 0.864 29 T HN 0.256 nan 8.240 nan 0.000 0.427 30 A N 1.366 124.202 122.820 0.027 0.000 1.883 30 A HA -0.042 5.092 4.320 1.356 0.000 0.217 30 A C 2.331 179.966 177.584 0.085 0.000 1.186 30 A CA 1.390 53.452 52.037 0.041 0.000 0.624 30 A CB -0.979 18.035 19.000 0.022 0.000 0.822 30 A HN 0.485 nan 8.150 nan 0.000 0.444 31 L N -0.902 120.361 121.223 0.066 0.000 2.046 31 L HA -0.207 4.947 4.340 1.356 0.000 0.208 31 L C 3.079 180.018 176.870 0.115 0.000 1.077 31 L CA 1.137 56.037 54.840 0.100 0.000 0.747 31 L CB -0.599 41.480 42.059 0.034 0.000 0.896 31 L HN 0.447 nan 8.230 nan 0.000 0.432 32 A N 0.304 123.152 122.820 0.046 0.000 1.898 32 A HA -0.202 4.931 4.320 1.356 0.000 0.216 32 A C 2.029 179.629 177.584 0.027 0.000 1.181 32 A CA 1.941 53.987 52.037 0.016 0.000 0.620 32 A CB -0.770 18.226 19.000 -0.007 0.000 0.819 32 A HN 0.505 nan 8.150 nan 0.000 0.442 33 N N -1.371 117.356 118.700 0.045 0.000 2.120 33 N HA -0.155 5.398 4.740 1.356 0.000 0.188 33 N C 1.566 177.105 175.510 0.047 0.000 1.024 33 N CA 1.436 54.506 53.050 0.033 0.000 0.852 33 N CB -0.284 38.223 38.487 0.034 0.000 1.003 33 N HN 0.519 nan 8.380 nan 0.000 0.424 34 F N 1.716 121.655 119.950 -0.018 0.000 2.161 34 F HA -0.079 5.262 4.527 1.356 0.000 0.300 34 F C 1.964 177.759 175.800 -0.008 0.000 1.089 34 F CA 1.137 59.131 58.000 -0.010 0.000 1.282 34 F CB -0.128 38.872 39.000 0.000 0.000 1.010 34 F HN -0.132 nan 8.300 nan 0.000 0.485 35 S N -1.290 114.318 115.700 -0.153 0.000 2.593 35 S HA -0.010 5.273 4.470 1.356 0.000 0.217 35 S C 1.519 176.011 174.600 -0.179 0.000 0.966 35 S CA 0.637 58.699 58.200 -0.231 0.000 0.914 35 S CB -0.159 63.021 63.200 -0.033 0.000 0.776 35 S HN 0.327 nan 8.310 nan 0.000 0.523 36 S N 1.372 116.989 115.700 -0.139 0.000 2.618 36 S HA 0.465 5.749 4.470 1.356 0.000 0.242 36 S C 1.091 175.622 174.600 -0.115 0.000 0.972 36 S CA 0.261 58.401 58.200 -0.100 0.000 1.004 36 S CB -0.989 62.177 63.200 -0.058 0.000 0.778 36 S HN 0.679 nan 8.310 nan 0.000 0.459 37 G N 2.050 110.743 108.800 -0.178 0.000 2.598 37 G HA2 -0.264 4.510 3.960 1.356 0.000 0.269 37 G HA3 -0.264 4.509 3.960 1.356 0.000 0.269 37 G C -1.599 173.234 174.900 -0.111 0.000 1.289 37 G CA -0.110 44.894 45.100 -0.159 0.000 0.926 37 G HN 0.387 nan 8.290 nan 0.000 0.567 38 P HA -0.022 nan 4.420 nan 0.000 0.216 38 P C 1.574 178.859 177.300 -0.024 0.000 1.150 38 P CA 1.948 65.026 63.100 -0.037 0.000 0.843 38 P CB -0.097 31.587 31.700 -0.027 0.000 0.787 39 E N -0.858 119.324 120.200 -0.030 0.000 2.265 39 E HA -0.090 5.073 4.350 1.356 0.000 0.196 39 E C 2.179 178.768 176.600 -0.019 0.000 0.996 39 E CA 1.342 57.730 56.400 -0.020 0.000 0.832 39 E CB -1.435 28.251 29.700 -0.023 0.000 0.756 39 E HN 0.258 nan 8.360 nan 0.000 0.491 40 G N -0.388 108.393 108.800 -0.031 0.000 2.509 40 G HA2 -0.034 4.740 3.960 1.356 0.000 0.218 40 G HA3 -0.034 4.740 3.960 1.356 0.000 0.218 40 G C 1.296 176.188 174.900 -0.012 0.000 1.124 40 G CA 0.637 45.723 45.100 -0.024 0.000 0.776 40 G HN 0.481 nan 8.290 nan 0.000 0.547 41 G N -1.656 107.140 108.800 -0.006 0.000 2.179 41 G HA2 -0.252 4.521 3.960 1.356 0.000 0.260 41 G HA3 -0.252 4.521 3.960 1.356 0.000 0.260 41 G C 0.248 175.137 174.900 -0.018 0.000 0.977 41 G CA 0.322 45.420 45.100 -0.003 0.000 0.641 41 G HN 0.854 nan 8.290 nan 0.000 0.533 42 V N 2.081 122.004 119.914 0.014 0.000 2.364 42 V HA 0.626 5.559 4.120 1.356 0.000 0.272 42 V C 0.479 176.640 176.094 0.111 0.000 1.036 42 V CA -0.498 61.834 62.300 0.053 0.000 0.880 42 V CB 1.602 33.511 31.823 0.144 0.000 0.991 42 V HN 0.317 nan 8.190 nan 0.000 0.460 43 M N 5.840 125.521 119.600 0.134 0.000 2.152 43 M HA 0.366 5.659 4.480 1.356 0.000 0.354 43 M C -0.532 175.861 176.300 0.155 0.000 1.173 43 M CA 0.064 55.454 55.300 0.151 0.000 1.110 43 M CB 0.483 33.191 32.600 0.180 0.000 1.366 43 M HN 0.796 nan 8.290 nan 0.000 0.415 44 Q N 7.002 126.915 119.800 0.188 0.000 2.394 44 Q HA 0.497 5.650 4.340 1.356 0.000 0.261 44 Q C -2.442 173.653 176.000 0.160 0.000 1.023 44 Q CA -1.453 54.452 55.803 0.170 0.000 0.720 44 Q CB 1.864 30.711 28.738 0.182 0.000 1.241 44 Q HN 0.422 nan 8.270 nan 0.000 0.483 45 P HA 0.054 nan 4.420 nan 0.000 0.276 45 P C -0.150 177.189 177.300 0.065 0.000 1.244 45 P CA -0.429 62.717 63.100 0.077 0.000 0.801 45 P CB 1.220 32.949 31.700 0.048 0.000 1.006 46 V N 2.578 122.528 119.914 0.059 0.000 2.763 46 V HA -0.003 4.930 4.120 1.356 0.000 0.306 46 V C 1.126 177.231 176.094 0.020 0.000 1.059 46 V CA -0.165 62.159 62.300 0.039 0.000 1.138 46 V CB -0.095 31.749 31.823 0.036 0.000 0.940 46 V HN 0.563 nan 8.190 nan 0.000 0.489 47 R N 3.270 123.774 120.500 0.006 0.000 2.638 47 R HA 0.095 5.249 4.340 1.356 0.000 0.268 47 R C -0.109 176.197 176.300 0.009 0.000 1.006 47 R CA 0.778 56.882 56.100 0.006 0.000 1.088 47 R CB 0.306 30.604 30.300 -0.003 0.000 0.950 47 R HN 0.978 nan 8.270 nan 0.000 0.419 48 T N -0.041 114.523 114.554 0.018 0.000 2.823 48 T HA 0.518 5.682 4.350 1.356 0.000 0.279 48 T C -0.361 174.353 174.700 0.024 0.000 0.998 48 T CA -0.914 61.194 62.100 0.015 0.000 0.994 48 T CB 1.933 70.809 68.868 0.014 0.000 0.960 48 T HN 0.208 nan 8.240 nan 0.000 0.448 49 V N 2.861 122.785 119.914 0.015 0.000 2.540 49 V HA 0.505 5.438 4.120 1.356 0.000 0.302 49 V C -0.352 175.755 176.094 0.023 0.000 1.035 49 V CA -0.893 61.423 62.300 0.027 0.000 0.873 49 V CB 2.030 33.858 31.823 0.007 0.000 0.992 49 V HN 0.882 nan 8.190 nan 0.000 0.428 50 V N 6.994 126.922 119.914 0.024 0.000 2.311 50 V HA 0.342 5.276 4.120 1.356 0.000 0.275 50 V C -2.404 173.685 176.094 -0.009 0.000 1.022 50 V CA -1.857 60.447 62.300 0.006 0.000 0.830 50 V CB 1.607 33.428 31.823 -0.004 0.000 1.012 50 V HN 0.745 nan 8.190 nan 0.000 0.452 51 P HA 0.097 nan 4.420 nan 0.000 0.276 51 P C -0.275 176.920 177.300 -0.174 0.000 1.253 51 P CA 0.108 63.160 63.100 -0.079 0.000 0.766 51 P CB 1.094 32.801 31.700 0.013 0.000 0.845 52 V N 4.624 124.362 119.914 -0.294 0.000 2.154 52 V HA 0.026 4.960 4.120 1.356 0.000 0.265 52 V C 1.638 177.629 176.094 -0.173 0.000 1.293 52 V CA 0.403 62.609 62.300 -0.156 0.000 1.205 52 V CB -0.629 31.150 31.823 -0.074 0.000 1.306 52 V HN 0.620 nan 8.190 nan 0.000 0.479 53 T N 3.530 117.986 114.554 -0.163 0.000 2.649 53 T HA -0.295 4.869 4.350 1.356 0.000 0.268 53 T C 1.783 176.410 174.700 -0.121 0.000 1.036 53 T CA 2.644 64.660 62.100 -0.139 0.000 1.157 53 T CB -0.096 68.719 68.868 -0.088 0.000 0.861 53 T HN 0.893 nan 8.240 nan 0.000 0.445 54 K N -1.151 119.159 120.400 -0.150 0.000 2.504 54 K HA -0.068 5.066 4.320 1.356 0.000 0.195 54 K C 1.302 177.694 176.600 -0.346 0.000 1.036 54 K CA 1.211 57.354 56.287 -0.241 0.000 0.984 54 K CB -0.067 32.253 32.500 -0.300 0.000 0.788 54 K HN 0.477 nan 8.250 nan 0.000 0.488 55 H N 0.956 120.014 119.070 -0.019 0.000 2.784 55 H HA 0.275 5.645 4.556 1.356 0.000 0.273 55 H C -0.332 175.038 175.328 0.069 0.000 1.112 55 H CA -0.181 55.891 56.048 0.040 0.000 1.162 55 H CB 0.577 30.407 29.762 0.114 0.000 1.586 55 H HN 0.165 nan 8.280 nan 0.000 0.548 56 R N 0.588 121.107 120.500 0.031 0.000 3.333 56 R HA -0.140 5.014 4.340 1.356 0.000 0.256 56 R C 0.345 176.559 176.300 -0.145 0.000 1.010 56 R CA 0.675 56.747 56.100 -0.045 0.000 0.680 56 R CB -1.569 28.770 30.300 0.064 0.000 1.102 56 R HN 0.438 nan 8.270 nan 0.000 0.440 57 G N -0.797 107.728 108.800 -0.459 0.000 3.015 57 G HA2 0.730 5.504 3.960 1.356 0.000 0.281 57 G HA3 0.730 5.504 3.960 1.356 0.000 0.281 57 G C -1.537 172.575 174.900 -1.314 0.000 1.386 57 G CA -0.666 43.861 45.100 -0.956 0.000 0.959 57 G HN 0.111 nan 8.290 nan 0.000 0.522 58 Y N -1.400 118.362 120.300 -0.898 0.000 2.513 58 Y HA 0.549 5.913 4.550 1.357 0.000 0.340 58 Y C -0.710 174.854 175.900 -0.560 0.000 1.055 58 Y CA -0.827 56.818 58.100 -0.758 0.000 1.020 58 Y CB 2.558 40.310 38.460 -1.180 0.000 1.301 58 Y HN 0.514 nan 8.280 nan 0.000 0.453 59 L N 2.596 123.741 121.223 -0.129 0.000 2.305 59 L HA 0.931 6.084 4.340 1.356 0.000 0.284 59 L C -0.220 176.686 176.870 0.060 0.000 1.013 59 L CA -0.144 54.681 54.840 -0.025 0.000 0.819 59 L CB 1.133 43.182 42.059 -0.017 0.000 1.227 59 L HN 0.729 nan 8.230 nan 0.000 0.417 60 G N 4.604 113.487 108.800 0.138 0.000 2.416 60 G HA2 0.605 5.379 3.960 1.356 0.000 0.324 60 G HA3 0.605 5.379 3.960 1.356 0.000 0.324 60 G C -1.539 173.420 174.900 0.099 0.000 1.194 60 G CA -0.477 44.709 45.100 0.144 0.000 0.922 60 G HN 0.487 nan 8.290 nan 0.000 0.467 61 V N 3.314 123.270 119.914 0.070 0.000 2.417 61 V HA 0.483 5.417 4.120 1.356 0.000 0.291 61 V C 0.086 176.209 176.094 0.048 0.000 1.024 61 V CA -0.452 61.884 62.300 0.059 0.000 0.861 61 V CB 1.439 33.291 31.823 0.048 0.000 0.985 61 V HN 0.795 nan 8.190 nan 0.000 0.436 62 M N 7.581 127.211 119.600 0.051 0.000 2.066 62 M HA 0.353 5.647 4.480 1.356 0.000 0.264 62 M C -2.892 173.435 176.300 0.045 0.000 0.886 62 M CA -1.325 53.997 55.300 0.036 0.000 0.810 62 M CB 1.821 34.437 32.600 0.027 0.000 1.451 62 M HN 0.351 nan 8.290 nan 0.000 0.373 63 P HA 0.701 nan 4.420 nan 0.000 0.286 63 P C -1.143 176.188 177.300 0.053 0.000 1.261 63 P CA -0.247 62.883 63.100 0.051 0.000 0.821 63 P CB 2.071 33.787 31.700 0.026 0.000 1.013 64 A N 2.053 124.918 122.820 0.074 0.000 2.605 64 A HA 0.563 5.696 4.320 1.356 0.000 0.294 64 A C -2.253 175.420 177.584 0.149 0.000 1.062 64 A CA -0.489 51.603 52.037 0.092 0.000 0.682 64 A CB 1.233 20.265 19.000 0.054 0.000 1.278 64 A HN 0.504 nan 8.150 nan 0.000 0.410 65 Y N 1.071 121.388 120.300 0.028 0.000 2.391 65 Y HA 0.728 6.092 4.550 1.358 0.000 0.341 65 Y C -0.273 175.651 175.900 0.041 0.000 0.965 65 Y CA -0.753 57.363 58.100 0.026 0.000 1.067 65 Y CB 2.230 40.695 38.460 0.009 0.000 1.199 65 Y HN 0.815 nan 8.280 nan 0.000 0.450 66 S N 4.770 119.987 115.700 -0.805 0.000 2.707 66 S HA 0.643 5.927 4.470 1.356 0.000 0.312 66 S C 0.440 174.531 174.600 -0.849 0.000 1.116 66 S CA 0.062 57.910 58.200 -0.587 0.000 1.078 66 S CB 0.686 63.740 63.200 -0.244 0.000 0.997 66 S HN 1.012 nan 8.310 nan 0.000 0.477 67 A N 4.965 127.379 122.820 -0.678 0.000 1.898 67 A HA 0.173 5.307 4.320 1.356 0.000 0.216 67 A C 2.352 179.848 177.584 -0.145 0.000 1.181 67 A CA 1.797 53.636 52.037 -0.331 0.000 0.620 67 A CB -1.253 17.736 19.000 -0.017 0.000 0.819 67 A HN 1.217 nan 8.150 nan 0.000 0.442 68 A N 0.226 122.977 122.820 -0.115 0.000 1.881 68 A HA -0.257 4.877 4.320 1.356 0.000 0.219 68 A C 1.721 179.279 177.584 -0.044 0.000 1.215 68 A CA 2.245 54.249 52.037 -0.055 0.000 0.648 68 A CB -0.597 18.377 19.000 -0.043 0.000 0.832 68 A HN 0.541 nan 8.150 nan 0.000 0.455 69 E N -0.956 119.204 120.200 -0.066 0.000 2.463 69 E HA 0.234 5.398 4.350 1.356 0.000 0.193 69 E C -0.106 176.480 176.600 -0.024 0.000 1.041 69 E CA 0.407 56.789 56.400 -0.030 0.000 0.879 69 E CB 0.003 29.690 29.700 -0.022 0.000 0.997 69 E HN 0.574 nan 8.360 nan 0.000 0.478 70 D N 0.532 120.892 120.400 -0.066 0.000 2.803 70 D HA -0.226 5.227 4.640 1.356 0.000 0.233 70 D C -1.187 175.155 176.300 0.070 0.000 1.182 70 D CA 0.906 54.915 54.000 0.016 0.000 0.726 70 D CB -0.869 39.993 40.800 0.104 0.000 0.987 70 D HN 0.259 nan 8.370 nan 0.000 0.412 71 A N 1.247 124.049 122.820 -0.029 0.000 2.371 71 A HA 0.717 5.851 4.320 1.356 0.000 0.311 71 A C -1.192 176.487 177.584 0.159 0.000 1.068 71 A CA -0.816 51.261 52.037 0.067 0.000 0.744 71 A CB 1.647 20.658 19.000 0.019 0.000 1.239 71 A HN 0.471 nan 8.150 nan 0.000 0.435 72 L N 2.917 124.293 121.223 0.254 0.000 2.377 72 L HA 0.741 5.895 4.340 1.356 0.000 0.270 72 L C 0.127 177.178 176.870 0.301 0.000 0.991 72 L CA 0.437 55.467 54.840 0.316 0.000 0.851 72 L CB 1.485 43.715 42.059 0.284 0.000 1.218 72 L HN 0.991 nan 8.230 nan 0.000 0.420 73 T N 0.113 114.812 114.554 0.242 0.000 2.804 73 T HA 0.853 6.017 4.350 1.356 0.000 0.290 73 T C -0.516 174.326 174.700 0.237 0.000 1.099 73 T CA -0.675 61.584 62.100 0.264 0.000 1.011 73 T CB 2.068 71.007 68.868 0.118 0.000 1.291 73 T HN 0.425 nan 8.240 nan 0.000 0.523 74 T N 0.945 115.638 114.554 0.232 0.000 3.295 74 T HA 0.525 5.689 4.350 1.356 0.000 0.331 74 T C -1.333 173.438 174.700 0.119 0.000 1.142 74 T CA -0.828 61.375 62.100 0.172 0.000 1.078 74 T CB 1.663 70.665 68.868 0.223 0.000 1.150 74 T HN 0.954 nan 8.240 nan 0.000 0.465 75 K N 3.251 123.700 120.400 0.082 0.000 2.182 75 K HA 0.739 5.872 4.320 1.356 0.000 0.262 75 K C -1.416 175.228 176.600 0.075 0.000 0.957 75 K CA -0.698 55.629 56.287 0.067 0.000 0.842 75 K CB 0.619 33.149 32.500 0.051 0.000 1.099 75 K HN 0.312 nan 8.250 nan 0.000 0.438 76 L N 4.900 126.170 121.223 0.079 0.000 2.333 76 L HA 0.494 5.648 4.340 1.356 0.000 0.280 76 L C -0.854 176.078 176.870 0.103 0.000 1.004 76 L CA -0.816 54.076 54.840 0.087 0.000 0.820 76 L CB 1.707 43.816 42.059 0.082 0.000 1.247 76 L HN 0.540 nan 8.230 nan 0.000 0.416 77 V N -0.532 119.458 119.914 0.127 0.000 2.769 77 V HA 0.998 5.931 4.120 1.356 0.000 0.312 77 V C -0.246 175.974 176.094 0.211 0.000 1.061 77 V CA -0.445 61.960 62.300 0.174 0.000 0.931 77 V CB 1.943 33.878 31.823 0.187 0.000 1.010 77 V HN 0.798 nan 8.190 nan 0.000 0.433 78 T N 1.922 116.605 114.554 0.216 0.000 2.879 78 T HA 0.840 6.004 4.350 1.356 0.000 0.290 78 T C -0.937 173.853 174.700 0.150 0.000 0.993 78 T CA -0.390 61.780 62.100 0.116 0.000 0.975 78 T CB 1.239 70.162 68.868 0.091 0.000 0.981 78 T HN 1.505 nan 8.240 nan 0.000 0.439 79 F N -0.055 119.710 119.950 -0.308 0.000 2.588 79 F HA 0.817 6.160 4.527 1.359 0.000 0.310 79 F C -1.877 173.697 175.800 -0.377 0.000 1.082 79 F CA -2.287 55.478 58.000 -0.391 0.000 0.929 79 F CB 0.983 39.517 39.000 -0.776 0.000 1.254 79 F HN 0.542 nan 8.300 nan 0.000 0.455 80 Y N 0.790 121.145 120.300 0.092 0.000 2.393 80 Y HA 0.427 5.790 4.550 1.356 0.000 0.341 80 Y C 0.200 176.227 175.900 0.211 0.000 0.988 80 Y CA -1.056 57.096 58.100 0.087 0.000 1.078 80 Y CB 1.610 40.093 38.460 0.037 0.000 1.203 80 Y HN 0.648 nan 8.280 nan 0.000 0.453 81 E N 1.094 121.505 120.200 0.351 0.000 2.436 81 E HA -0.063 5.101 4.350 1.356 0.000 0.262 81 E C -0.825 175.866 176.600 0.152 0.000 1.063 81 E CA -0.083 56.483 56.400 0.277 0.000 0.944 81 E CB 0.449 30.312 29.700 0.271 0.000 0.950 81 E HN 0.569 nan 8.360 nan 0.000 0.444 82 D N 0.176 120.596 120.400 0.034 0.000 2.382 82 D HA 0.002 5.456 4.640 1.356 0.000 0.240 82 D C 0.184 176.498 176.300 0.022 0.000 1.146 82 D CA 0.182 54.198 54.000 0.027 0.000 0.897 82 D CB 0.683 41.465 40.800 -0.029 0.000 1.197 82 D HN 0.344 nan 8.370 nan 0.000 0.432 83 R N 1.715 122.232 120.500 0.029 0.000 2.539 83 R HA 0.363 5.516 4.340 1.356 0.000 0.342 83 R C 0.988 177.295 176.300 0.012 0.000 0.941 83 R CA -0.114 56.000 56.100 0.022 0.000 1.146 83 R CB 1.111 31.430 30.300 0.032 0.000 1.541 83 R HN 0.662 nan 8.270 nan 0.000 0.525 84 G N 1.860 110.665 108.800 0.009 0.000 2.826 84 G HA2 -0.262 4.512 3.960 1.356 0.000 0.233 84 G HA3 -0.262 4.512 3.960 1.356 0.000 0.233 84 G C 0.584 175.486 174.900 0.004 0.000 1.296 84 G CA -0.086 45.015 45.100 0.001 0.000 1.001 84 G HN -0.010 nan 8.290 nan 0.000 0.576 85 I N 1.432 122.003 120.570 0.001 0.000 2.500 85 I HA 0.038 5.021 4.170 1.356 0.000 0.252 85 I C 2.741 178.861 176.117 0.005 0.000 1.142 85 I CA 2.364 63.665 61.300 0.002 0.000 1.451 85 I CB -1.947 36.052 38.000 -0.002 0.000 1.093 85 I HN 0.452 nan 8.210 nan 0.000 0.430 86 T N 1.253 115.810 114.554 0.006 0.000 3.007 86 T HA -0.030 5.133 4.350 1.356 0.000 0.270 86 T C 1.125 175.829 174.700 0.008 0.000 1.107 86 T CA 0.357 62.459 62.100 0.005 0.000 1.118 86 T CB -0.273 68.599 68.868 0.007 0.000 0.889 86 T HN 0.232 nan 8.240 nan 0.000 0.506 87 S N 1.582 117.295 115.700 0.021 0.000 2.558 87 S HA 0.182 5.466 4.470 1.356 0.000 0.291 87 S C 0.471 175.085 174.600 0.024 0.000 1.306 87 S CA -0.541 57.683 58.200 0.039 0.000 1.056 87 S CB 0.632 63.867 63.200 0.059 0.000 0.836 87 S HN 0.405 nan 8.310 nan 0.000 0.504 88 V N 3.251 123.172 119.914 0.012 0.000 3.003 88 V HA 0.675 5.608 4.120 1.356 0.000 0.305 88 V C -0.431 175.677 176.094 0.024 0.000 1.078 88 V CA -0.258 62.015 62.300 -0.045 0.000 1.083 88 V CB 1.281 32.969 31.823 -0.224 0.000 1.039 88 V HN 0.530 nan 8.190 nan 0.000 0.481 89 V N 5.627 125.547 119.914 0.010 0.000 2.498 89 V HA 0.467 5.401 4.120 1.356 0.000 0.283 89 V C -2.182 173.940 176.094 0.046 0.000 1.015 89 V CA -0.706 61.623 62.300 0.048 0.000 0.867 89 V CB 0.971 32.815 31.823 0.034 0.000 1.025 89 V HN 1.055 nan 8.190 nan 0.000 0.441 90 P HA 0.407 nan 4.420 nan 0.000 0.282 90 P C 1.019 178.437 177.300 0.197 0.000 1.259 90 P CA -0.415 62.766 63.100 0.134 0.000 0.826 90 P CB 1.417 33.204 31.700 0.144 0.000 1.064 91 S N 0.075 115.938 115.700 0.273 0.000 2.423 91 S HA -0.091 5.193 4.470 1.356 0.000 0.231 91 S C 0.323 175.150 174.600 0.379 0.000 1.014 91 S CA 0.897 59.317 58.200 0.366 0.000 0.965 91 S CB -0.560 62.901 63.200 0.433 0.000 0.785 91 S HN 0.527 nan 8.310 nan 0.000 0.495 92 H N 0.250 119.467 119.070 0.246 0.000 2.529 92 H HA 0.763 6.134 4.556 1.359 0.000 0.348 92 H C -0.884 174.560 175.328 0.194 0.000 1.079 92 H CA -0.501 55.692 56.048 0.242 0.000 1.198 92 H CB 1.545 31.404 29.762 0.161 0.000 1.521 92 H HN 0.191 nan 8.280 nan 0.000 0.514 93 Q N 1.554 121.520 119.800 0.276 0.000 2.323 93 Q HA 0.799 5.953 4.340 1.356 0.000 0.271 93 Q C -1.573 174.534 176.000 0.178 0.000 1.048 93 Q CA -0.786 55.139 55.803 0.204 0.000 0.792 93 Q CB 2.017 30.865 28.738 0.183 0.000 1.280 93 Q HN 0.829 nan 8.270 nan 0.000 0.441 94 A N 2.061 124.967 122.820 0.144 0.000 2.498 94 A HA 0.901 6.035 4.320 1.356 0.000 0.298 94 A C -1.150 176.488 177.584 0.089 0.000 1.075 94 A CA -0.532 51.576 52.037 0.117 0.000 0.714 94 A CB 2.280 21.346 19.000 0.110 0.000 1.299 94 A HN 0.543 nan 8.150 nan 0.000 0.407 95 T N 0.412 115.012 114.554 0.076 0.000 2.952 95 T HA 0.569 5.733 4.350 1.356 0.000 0.305 95 T C -1.557 173.164 174.700 0.034 0.000 1.064 95 T CA -0.252 61.880 62.100 0.054 0.000 1.008 95 T CB 1.079 69.994 68.868 0.078 0.000 1.078 95 T HN 0.863 nan 8.240 nan 0.000 0.459 96 V N 5.936 125.848 119.914 -0.004 0.000 2.513 96 V HA 0.588 5.521 4.120 1.356 0.000 0.299 96 V C -0.285 175.770 176.094 -0.066 0.000 1.035 96 V CA -0.854 61.438 62.300 -0.014 0.000 0.889 96 V CB 1.656 33.465 31.823 -0.023 0.000 0.988 96 V HN 0.747 nan 8.190 nan 0.000 0.440 97 L N 5.291 126.476 121.223 -0.063 0.000 2.322 97 L HA 0.634 5.788 4.340 1.356 0.000 0.281 97 L C -0.672 176.017 176.870 -0.302 0.000 1.014 97 L CA -0.504 54.197 54.840 -0.233 0.000 0.815 97 L CB 1.865 43.779 42.059 -0.241 0.000 1.247 97 L HN 0.504 nan 8.230 nan 0.000 0.421 98 L N 3.147 124.085 121.223 -0.476 0.000 2.333 98 L HA 0.601 5.755 4.340 1.356 0.000 0.280 98 L C -1.254 175.289 176.870 -0.546 0.000 1.004 98 L CA -0.154 54.465 54.840 -0.369 0.000 0.820 98 L CB 1.423 43.264 42.059 -0.364 0.000 1.247 98 L HN 0.314 nan 8.230 nan 0.000 0.416 99 F N 1.865 121.748 119.950 -0.112 0.000 2.507 99 F HA 0.440 5.780 4.527 1.355 0.000 0.327 99 F C 0.107 175.864 175.800 -0.073 0.000 1.068 99 F CA -0.840 57.111 58.000 -0.082 0.000 0.965 99 F CB 1.328 40.305 39.000 -0.038 0.000 1.192 99 F HN 0.394 nan 8.300 nan 0.000 0.476 100 E N 3.294 123.577 120.200 0.139 0.000 2.217 100 E HA 0.212 5.376 4.350 1.356 0.000 0.279 100 E C -2.136 174.525 176.600 0.101 0.000 1.068 100 E CA -2.306 54.145 56.400 0.085 0.000 0.882 100 E CB 1.005 30.745 29.700 0.067 0.000 1.039 100 E HN 0.172 nan 8.360 nan 0.000 0.418 101 P HA -0.176 nan 4.420 nan 0.000 0.218 101 P C 0.768 178.059 177.300 -0.015 0.000 1.148 101 P CA 1.646 64.778 63.100 0.054 0.000 0.822 101 P CB 0.264 32.063 31.700 0.164 0.000 0.784 102 S N -0.726 114.985 115.700 0.018 0.000 2.421 102 S HA -0.067 5.217 4.470 1.356 0.000 0.224 102 S C 1.701 176.301 174.600 0.001 0.000 1.035 102 S CA 0.968 59.169 58.200 0.001 0.000 0.953 102 S CB -1.217 61.995 63.200 0.020 0.000 0.810 102 S HN 0.205 nan 8.310 nan 0.000 0.497 103 N N 0.729 119.442 118.700 0.022 0.000 2.388 103 N HA 0.328 5.881 4.740 1.356 0.000 0.176 103 N C 1.370 176.898 175.510 0.029 0.000 1.062 103 N CA 0.888 53.952 53.050 0.023 0.000 0.895 103 N CB -0.340 38.168 38.487 0.034 0.000 1.018 103 N HN 0.619 nan 8.380 nan 0.000 0.456 104 G N -1.135 107.695 108.800 0.051 0.000 2.175 104 G HA2 -0.268 4.505 3.960 1.356 0.000 0.244 104 G HA3 -0.268 4.505 3.960 1.356 0.000 0.244 104 G C -0.003 175.009 174.900 0.186 0.000 0.982 104 G CA 0.385 45.531 45.100 0.077 0.000 0.641 104 G HN 0.466 nan 8.290 nan 0.000 0.527 105 T N 1.460 116.095 114.554 0.134 0.000 2.928 105 T HA 0.357 5.520 4.350 1.356 0.000 0.305 105 T C 0.437 175.200 174.700 0.104 0.000 1.035 105 T CA 0.205 62.373 62.100 0.114 0.000 1.145 105 T CB 1.454 70.360 68.868 0.063 0.000 0.963 105 T HN 0.682 nan 8.240 nan 0.000 0.545 106 L N 5.216 126.456 121.223 0.029 0.000 2.407 106 L HA 0.211 5.364 4.340 1.356 0.000 0.282 106 L C 0.637 177.390 176.870 -0.196 0.000 1.110 106 L CA 0.019 54.716 54.840 -0.239 0.000 0.863 106 L CB -0.262 41.648 42.059 -0.248 0.000 1.207 106 L HN 0.528 nan 8.230 nan 0.000 0.454 107 L N 4.977 126.043 121.223 -0.261 0.000 2.095 107 L HA 0.347 5.500 4.340 1.356 0.000 0.204 107 L C 0.929 177.684 176.870 -0.191 0.000 1.080 107 L CA 1.380 56.100 54.840 -0.199 0.000 0.759 107 L CB -0.826 41.010 42.059 -0.371 0.000 0.914 107 L HN 0.806 nan 8.230 nan 0.000 0.439 108 A N -1.386 121.238 122.820 -0.326 0.000 2.589 108 A HA 0.638 5.772 4.320 1.356 0.000 0.296 108 A C -1.370 176.048 177.584 -0.277 0.000 1.062 108 A CA -0.343 51.535 52.037 -0.266 0.000 0.686 108 A CB 1.466 20.308 19.000 -0.264 0.000 1.282 108 A HN -0.001 nan 8.150 nan 0.000 0.404 109 V N 0.300 120.098 119.914 -0.193 0.000 2.448 109 V HA 0.915 5.849 4.120 1.356 0.000 0.295 109 V C -0.431 175.520 176.094 -0.238 0.000 1.025 109 V CA -0.574 61.649 62.300 -0.128 0.000 0.859 109 V CB 0.827 32.672 31.823 0.037 0.000 0.988 109 V HN 1.266 nan 8.190 nan 0.000 0.431 110 M N 1.653 121.108 119.600 -0.243 0.000 2.593 110 M HA 0.687 5.981 4.480 1.356 0.000 0.290 110 M C -0.722 175.453 176.300 -0.210 0.000 1.244 110 M CA -0.628 54.454 55.300 -0.362 0.000 0.857 110 M CB 1.872 34.284 32.600 -0.314 0.000 1.738 110 M HN 0.676 nan 8.290 nan 0.000 0.461 111 D N 0.849 121.110 120.400 -0.232 0.000 2.472 111 D HA 0.305 5.759 4.640 1.356 0.000 0.237 111 D C 0.898 177.174 176.300 -0.040 0.000 1.141 111 D CA 1.215 55.170 54.000 -0.075 0.000 0.875 111 D CB 1.071 41.837 40.800 -0.056 0.000 1.192 111 D HN 0.807 nan 8.370 nan 0.000 0.450 112 G N 2.377 111.185 108.800 0.013 0.000 3.062 112 G HA2 -0.057 4.717 3.960 1.356 0.000 0.228 112 G HA3 -0.057 4.717 3.960 1.356 0.000 0.228 112 G C 1.076 176.003 174.900 0.046 0.000 1.094 112 G CA -0.133 44.982 45.100 0.026 0.000 0.782 112 G HN 0.575 nan 8.290 nan 0.000 0.541 113 N N 0.370 119.104 118.700 0.057 0.000 2.043 113 N HA -0.135 5.419 4.740 1.356 0.000 0.193 113 N C 2.119 177.662 175.510 0.057 0.000 1.037 113 N CA 1.318 54.410 53.050 0.070 0.000 0.851 113 N CB -0.009 38.525 38.487 0.078 0.000 1.027 113 N HN 0.098 nan 8.380 nan 0.000 0.422 114 V N 1.629 121.568 119.914 0.042 0.000 2.427 114 V HA -0.186 4.748 4.120 1.356 0.000 0.248 114 V C 2.112 178.230 176.094 0.040 0.000 1.051 114 V CA 1.328 63.652 62.300 0.040 0.000 1.048 114 V CB -0.494 31.346 31.823 0.028 0.000 0.666 114 V HN 0.304 nan 8.190 nan 0.000 0.456 115 I N 0.217 120.806 120.570 0.032 0.000 2.163 115 I HA -0.269 4.714 4.170 1.356 0.000 0.243 115 I C 2.572 178.713 176.117 0.039 0.000 1.085 115 I CA 2.052 63.370 61.300 0.031 0.000 1.347 115 I CB -0.721 37.292 38.000 0.021 0.000 1.044 115 I HN 0.321 nan 8.210 nan 0.000 0.408 116 T N 0.756 115.337 114.554 0.045 0.000 2.720 116 T HA -0.174 4.990 4.350 1.356 0.000 0.268 116 T C 2.018 176.752 174.700 0.057 0.000 1.037 116 T CA 1.439 63.568 62.100 0.049 0.000 1.144 116 T CB -0.353 68.549 68.868 0.056 0.000 0.864 116 T HN 0.490 nan 8.240 nan 0.000 0.444 117 A N 1.825 124.684 122.820 0.065 0.000 1.855 117 A HA -0.102 5.032 4.320 1.356 0.000 0.215 117 A C 2.302 179.936 177.584 0.083 0.000 1.191 117 A CA 1.508 53.597 52.037 0.087 0.000 0.613 117 A CB -0.394 18.661 19.000 0.092 0.000 0.829 117 A HN 0.436 nan 8.150 nan 0.000 0.442 118 K N -0.912 119.525 120.400 0.062 0.000 2.031 118 K HA -0.096 5.037 4.320 1.356 0.000 0.205 118 K C 2.435 179.055 176.600 0.033 0.000 1.049 118 K CA 1.104 57.418 56.287 0.046 0.000 0.939 118 K CB -0.235 32.289 32.500 0.040 0.000 0.717 118 K HN 0.437 nan 8.250 nan 0.000 0.438 119 R N 1.099 121.622 120.500 0.038 0.000 2.096 119 R HA -0.164 4.990 4.340 1.356 0.000 0.240 119 R C 1.839 178.170 176.300 0.051 0.000 1.139 119 R CA 2.242 58.365 56.100 0.039 0.000 0.952 119 R CB -0.557 29.765 30.300 0.037 0.000 0.854 119 R HN 0.142 nan 8.270 nan 0.000 0.436 120 T N 0.848 115.442 114.554 0.066 0.000 2.708 120 T HA -0.082 5.081 4.350 1.356 0.000 0.266 120 T C 1.936 176.665 174.700 0.048 0.000 1.037 120 T CA 1.453 63.619 62.100 0.111 0.000 1.146 120 T CB -0.379 68.586 68.868 0.161 0.000 0.865 120 T HN 0.487 nan 8.240 nan 0.000 0.435 121 A N 1.550 124.291 122.820 -0.132 0.000 1.902 121 A HA 0.137 5.270 4.320 1.356 0.000 0.217 121 A C 2.660 180.182 177.584 -0.104 0.000 1.181 121 A CA 1.868 53.610 52.037 -0.492 0.000 0.623 121 A CB -1.136 17.687 19.000 -0.296 0.000 0.818 121 A HN 0.517 nan 8.150 nan 0.000 0.443 122 A N -0.600 122.211 122.820 -0.016 0.000 1.902 122 A HA -0.012 5.122 4.320 1.356 0.000 0.217 122 A C 2.219 179.838 177.584 0.058 0.000 1.181 122 A CA 1.796 53.842 52.037 0.014 0.000 0.623 122 A CB -0.948 18.058 19.000 0.010 0.000 0.818 122 A HN 0.406 nan 8.150 nan 0.000 0.443 123 V N -0.062 119.911 119.914 0.098 0.000 2.407 123 V HA -0.209 4.724 4.120 1.356 0.000 0.248 123 V C 2.749 178.969 176.094 0.210 0.000 1.055 123 V CA 2.285 64.671 62.300 0.143 0.000 1.049 123 V CB -0.704 31.245 31.823 0.210 0.000 0.662 123 V HN 0.557 nan 8.190 nan 0.000 0.455 124 S N 0.104 116.013 115.700 0.350 0.000 2.383 124 S HA -0.104 5.180 4.470 1.356 0.000 0.227 124 S C 2.211 177.092 174.600 0.468 0.000 1.026 124 S CA 1.243 59.776 58.200 0.555 0.000 0.981 124 S CB -0.376 63.263 63.200 0.731 0.000 0.818 124 S HN 0.651 nan 8.310 nan 0.000 0.472 125 A N 1.529 124.524 122.820 0.293 0.000 1.902 125 A HA -0.025 5.108 4.320 1.356 0.000 0.217 125 A C 2.038 179.697 177.584 0.124 0.000 1.181 125 A CA 1.111 53.175 52.037 0.045 0.000 0.623 125 A CB -0.677 18.244 19.000 -0.133 0.000 0.818 125 A HN 0.476 nan 8.150 nan 0.000 0.443 126 I N -0.219 120.404 120.570 0.089 0.000 2.226 126 I HA -0.291 4.692 4.170 1.356 0.000 0.245 126 I C 2.961 179.153 176.117 0.125 0.000 1.100 126 I CA 1.076 62.446 61.300 0.116 0.000 1.374 126 I CB -0.302 37.736 38.000 0.065 0.000 1.057 126 I HN 0.362 nan 8.210 nan 0.000 0.413 127 A N 0.161 122.935 122.820 -0.077 0.000 1.877 127 A HA -0.200 4.934 4.320 1.356 0.000 0.216 127 A C 2.391 179.901 177.584 -0.123 0.000 1.186 127 A CA 2.412 54.288 52.037 -0.268 0.000 0.620 127 A CB -1.101 17.478 19.000 -0.702 0.000 0.822 127 A HN 0.363 nan 8.150 nan 0.000 0.443 128 T N 0.155 114.773 114.554 0.105 0.000 2.788 128 T HA -0.152 5.012 4.350 1.356 0.000 0.268 128 T C 1.906 176.512 174.700 -0.156 0.000 1.044 128 T CA 1.779 63.910 62.100 0.051 0.000 1.139 128 T CB -0.256 68.714 68.868 0.170 0.000 0.867 128 T HN 0.793 nan 8.240 nan 0.000 0.454 129 K N -0.025 120.390 120.400 0.024 0.000 2.362 129 K HA -0.004 5.130 4.320 1.356 0.000 0.200 129 K C 1.437 177.898 176.600 -0.232 0.000 1.046 129 K CA 1.188 57.465 56.287 -0.017 0.000 0.952 129 K CB -0.268 32.301 32.500 0.115 0.000 0.753 129 K HN 0.299 nan 8.250 nan 0.000 0.466 130 F N 0.309 120.141 119.950 -0.196 0.000 2.656 130 F HA 0.256 5.602 4.527 1.366 0.000 0.291 130 F C 1.610 177.231 175.800 -0.299 0.000 1.122 130 F CA 0.208 58.071 58.000 -0.229 0.000 1.427 130 F CB 0.560 39.406 39.000 -0.256 0.000 1.125 130 F HN -0.097 nan 8.300 nan 0.000 0.583 131 L N -0.413 120.655 121.223 -0.258 0.000 2.878 131 L HA 0.143 5.297 4.340 1.356 0.000 0.253 131 L C 0.516 177.207 176.870 -0.298 0.000 1.135 131 L CA -0.099 54.492 54.840 -0.415 0.000 0.943 131 L CB 0.232 41.770 42.059 -0.867 0.000 1.307 131 L HN -0.120 nan 8.230 nan 0.000 0.545 132 K N 1.222 121.488 120.400 -0.223 0.000 2.185 132 K HA 0.375 5.509 4.320 1.356 0.000 0.271 132 K C -2.579 174.001 176.600 -0.033 0.000 1.013 132 K CA -1.675 54.570 56.287 -0.070 0.000 0.943 132 K CB 0.492 32.927 32.500 -0.107 0.000 0.998 132 K HN -0.254 nan 8.250 nan 0.000 0.468 133 P HA 0.018 nan 4.420 nan 0.000 0.270 133 P C -2.104 175.198 177.300 0.003 0.000 1.223 133 P CA -1.276 61.840 63.100 0.028 0.000 0.785 133 P CB 0.118 31.852 31.700 0.057 0.000 0.923 134 P HA -0.018 nan 4.420 nan 0.000 0.245 134 P C 0.222 177.517 177.300 -0.008 0.000 1.212 134 P CA 1.117 64.210 63.100 -0.012 0.000 0.774 134 P CB 0.294 31.992 31.700 -0.004 0.000 0.999 135 S N -0.660 115.045 115.700 0.008 0.000 2.300 135 S HA 0.290 5.574 4.470 1.356 0.000 0.172 135 S C -0.395 174.229 174.600 0.039 0.000 1.484 135 S CA -0.404 57.805 58.200 0.015 0.000 1.265 135 S CB -0.598 62.615 63.200 0.021 0.000 1.313 135 S HN -0.176 nan 8.310 nan 0.000 0.387 136 S N 2.346 118.067 115.700 0.035 0.000 2.400 136 S HA 0.327 5.611 4.470 1.356 0.000 0.295 136 S C 0.661 175.367 174.600 0.178 0.000 1.113 136 S CA -0.549 57.717 58.200 0.109 0.000 1.064 136 S CB 1.089 64.346 63.200 0.095 0.000 0.990 136 S HN 0.746 nan 8.310 nan 0.000 0.502 137 E N 1.342 121.686 120.200 0.241 0.000 2.414 137 E HA 0.110 5.274 4.350 1.356 0.000 0.208 137 E C 0.108 176.926 176.600 0.364 0.000 0.820 137 E CA 0.089 56.640 56.400 0.252 0.000 1.143 137 E CB 0.885 30.666 29.700 0.136 0.000 1.150 137 E HN 0.464 nan 8.360 nan 0.000 0.540 138 V N 2.028 122.095 119.914 0.254 0.000 2.417 138 V HA 0.488 5.421 4.120 1.356 0.000 0.291 138 V C -1.250 174.798 176.094 -0.077 0.000 1.024 138 V CA -0.784 61.587 62.300 0.118 0.000 0.861 138 V CB 1.416 33.278 31.823 0.064 0.000 0.985 138 V HN 0.046 nan 8.190 nan 0.000 0.436 139 L N 7.844 128.872 121.223 -0.324 0.000 2.322 139 L HA 0.808 5.962 4.340 1.356 0.000 0.281 139 L C -0.583 176.135 176.870 -0.254 0.000 1.014 139 L CA 0.099 54.594 54.840 -0.575 0.000 0.815 139 L CB 1.328 42.679 42.059 -1.179 0.000 1.247 139 L HN 0.974 nan 8.230 nan 0.000 0.421 140 C N 6.540 125.720 119.300 -0.200 0.000 2.441 140 C HA 0.688 5.962 4.460 1.356 0.000 0.318 140 C C -0.510 174.394 174.990 -0.144 0.000 1.222 140 C CA -0.801 58.143 59.018 -0.124 0.000 1.474 140 C CB 0.157 27.849 27.740 -0.080 0.000 2.125 140 C HN 0.794 nan 8.230 nan 0.000 0.479 141 I N 6.565 127.053 120.570 -0.137 0.000 2.389 141 I HA 0.365 5.349 4.170 1.356 0.000 0.288 141 I C -0.535 175.503 176.117 -0.131 0.000 0.999 141 I CA -0.375 60.814 61.300 -0.185 0.000 1.129 141 I CB 1.477 39.318 38.000 -0.265 0.000 1.288 141 I HN 0.488 nan 8.210 nan 0.000 0.444 142 L N 6.744 127.918 121.223 -0.081 0.000 2.264 142 L HA 0.770 5.923 4.340 1.356 0.000 0.287 142 L C 0.413 177.271 176.870 -0.021 0.000 1.039 142 L CA -0.322 54.566 54.840 0.080 0.000 0.829 142 L CB 0.816 42.947 42.059 0.119 0.000 1.211 142 L HN 0.905 nan 8.230 nan 0.000 0.427 143 G N 2.617 111.353 108.800 -0.107 0.000 2.357 143 G HA2 0.266 5.039 3.960 1.356 0.000 0.643 143 G HA3 0.266 5.039 3.960 1.356 0.000 0.643 143 G C -0.705 173.962 174.900 -0.389 0.000 1.358 143 G CA -0.191 44.784 45.100 -0.209 0.000 0.986 143 G HN 0.739 nan 8.290 nan 0.000 0.620 144 A N -0.359 122.260 122.820 -0.335 0.000 2.602 144 A HA 0.793 5.926 4.320 1.356 0.000 0.238 144 A C 0.900 178.417 177.584 -0.111 0.000 0.863 144 A CA 1.155 52.943 52.037 -0.415 0.000 1.148 144 A CB -0.097 18.677 19.000 -0.376 0.000 1.227 144 A HN 2.229 nan 8.150 nan 0.000 0.460 145 G N -0.901 107.875 108.800 -0.039 0.000 2.736 145 G HA2 0.438 5.211 3.960 1.356 0.000 0.229 145 G HA3 0.438 5.211 3.960 1.356 0.000 0.229 145 G C 1.111 176.161 174.900 0.250 0.000 1.380 145 G CA 0.382 45.552 45.100 0.117 0.000 1.040 145 G HN 0.271 nan 8.290 nan 0.000 0.568 146 V N 0.341 120.375 119.914 0.200 0.000 2.250 146 V HA -0.226 4.708 4.120 1.356 0.000 0.250 146 V C 3.029 179.259 176.094 0.226 0.000 1.060 146 V CA 2.126 64.553 62.300 0.213 0.000 1.030 146 V CB -0.537 31.347 31.823 0.101 0.000 0.643 146 V HN 0.495 nan 8.190 nan 0.000 0.445 147 Q N -0.510 119.361 119.800 0.119 0.000 2.170 147 Q HA -0.101 5.053 4.340 1.356 0.000 0.203 147 Q C 2.408 178.516 176.000 0.180 0.000 0.976 147 Q CA 1.742 57.638 55.803 0.155 0.000 0.858 147 Q CB -0.688 28.050 28.738 -0.000 0.000 0.907 147 Q HN 0.693 nan 8.270 nan 0.000 0.433 148 A N -0.127 122.730 122.820 0.060 0.000 1.902 148 A HA -0.190 4.944 4.320 1.356 0.000 0.217 148 A C 1.843 179.579 177.584 0.252 0.000 1.181 148 A CA 1.199 53.214 52.037 -0.037 0.000 0.623 148 A CB -0.766 18.023 19.000 -0.351 0.000 0.818 148 A HN 0.313 nan 8.150 nan 0.000 0.443 149 Y N 1.235 121.775 120.300 0.401 0.000 2.133 149 Y HA -0.213 5.150 4.550 1.356 0.000 0.287 149 Y C 3.243 179.349 175.900 0.344 0.000 1.134 149 Y CA 1.854 60.204 58.100 0.416 0.000 1.133 149 Y CB -0.537 38.071 38.460 0.247 0.000 0.987 149 Y HN 0.481 nan 8.280 nan 0.000 0.502 150 S N -0.898 115.065 115.700 0.438 0.000 2.370 150 S HA -0.262 5.022 4.470 1.356 0.000 0.226 150 S C 1.647 176.425 174.600 0.296 0.000 1.033 150 S CA 1.777 60.160 58.200 0.304 0.000 1.011 150 S CB -0.846 62.491 63.200 0.228 0.000 0.852 150 S HN 0.504 nan 8.310 nan 0.000 0.457 151 H N -0.160 119.054 119.070 0.240 0.000 2.326 151 H HA 0.035 5.402 4.556 1.352 0.000 0.301 151 H C 1.920 177.422 175.328 0.290 0.000 1.081 151 H CA 1.840 58.023 56.048 0.225 0.000 1.334 151 H CB -0.717 29.053 29.762 0.014 0.000 1.385 151 H HN 0.551 nan 8.280 nan 0.000 0.504 152 Y N 1.591 122.078 120.300 0.312 0.000 2.128 152 Y HA -0.272 5.110 4.550 1.387 0.000 0.284 152 Y C 2.529 178.610 175.900 0.302 0.000 1.154 152 Y CA 2.087 60.368 58.100 0.302 0.000 1.149 152 Y CB -0.261 38.413 38.460 0.356 0.000 0.976 152 Y HN 0.294 nan 8.280 nan 0.000 0.505 153 E N 0.075 120.418 120.200 0.238 0.000 2.049 153 E HA -0.287 4.877 4.350 1.356 0.000 0.198 153 E C 2.316 178.938 176.600 0.036 0.000 1.007 153 E CA 1.938 58.399 56.400 0.101 0.000 0.809 153 E CB -0.509 29.299 29.700 0.180 0.000 0.749 153 E HN 0.663 nan 8.360 nan 0.000 0.450 154 I N -0.421 120.220 120.570 0.118 0.000 2.617 154 I HA -0.148 4.836 4.170 1.356 0.000 0.256 154 I C 1.629 177.771 176.117 0.041 0.000 1.167 154 I CA 0.523 61.854 61.300 0.052 0.000 1.469 154 I CB 0.034 38.061 38.000 0.044 0.000 1.098 154 I HN 0.149 nan 8.210 nan 0.000 0.436 155 F N 0.955 120.931 119.950 0.044 0.000 2.206 155 F HA -0.207 5.169 4.527 1.414 0.000 0.298 155 F C 2.654 178.573 175.800 0.197 0.000 1.090 155 F CA 1.852 60.002 58.000 0.251 0.000 1.323 155 F CB -0.318 38.927 39.000 0.410 0.000 1.028 155 F HN 0.166 nan 8.300 nan 0.000 0.492 156 T N -2.398 112.230 114.554 0.123 0.000 2.951 156 T HA -0.188 4.976 4.350 1.356 0.000 0.268 156 T C 1.559 176.230 174.700 -0.048 0.000 1.073 156 T CA 1.349 63.449 62.100 0.001 0.000 1.134 156 T CB -0.317 68.378 68.868 -0.289 0.000 0.884 156 T HN 0.424 nan 8.240 nan 0.000 0.479 157 E N 0.225 120.364 120.200 -0.102 0.000 2.276 157 E HA 0.010 5.174 4.350 1.356 0.000 0.193 157 E C 2.283 178.737 176.600 -0.243 0.000 0.983 157 E CA 0.208 56.526 56.400 -0.136 0.000 0.861 157 E CB -0.008 29.626 29.700 -0.111 0.000 0.817 157 E HN 0.315 nan 8.360 nan 0.000 0.485 158 Q N -0.886 118.661 119.800 -0.422 0.000 2.297 158 Q HA 0.115 5.269 4.340 1.356 0.000 0.203 158 Q C 0.500 175.947 176.000 -0.921 0.000 0.931 158 Q CA 1.077 56.403 55.803 -0.795 0.000 0.885 158 Q CB 0.256 28.237 28.738 -1.262 0.000 0.991 158 Q HN 0.362 nan 8.270 nan 0.000 0.498 159 F N -1.063 118.763 119.950 -0.207 0.000 2.728 159 F HA 0.385 4.575 4.527 -0.561 0.000 0.314 159 F C -0.022 175.452 175.800 -0.542 0.000 1.094 159 F CA -0.182 57.604 58.000 -0.357 0.000 1.217 159 F CB 0.352 38.998 39.000 -0.589 0.000 1.056 159 F HN -0.321 nan 8.300 nan 0.000 0.577 160 S N 1.029 116.606 115.700 -0.205 0.000 3.734 160 S HA -0.198 5.085 4.470 1.356 0.000 0.531 160 S C -0.692 173.718 174.600 -0.316 0.000 0.757 160 S CA -0.147 57.930 58.200 -0.205 0.000 1.388 160 S CB -2.248 60.887 63.200 -0.107 0.000 0.878 160 S HN 0.190 nan 8.310 nan 0.000 0.735 161 F N 1.722 121.748 119.950 0.125 0.000 2.443 161 F HA 0.449 6.081 4.527 1.841 0.000 0.335 161 F C 1.569 177.424 175.800 0.091 0.000 1.104 161 F CA -1.212 56.856 58.000 0.113 0.000 1.013 161 F CB 1.061 40.149 39.000 0.148 0.000 1.136 161 F HN 0.121 nan 8.300 nan 0.000 0.470 162 K N 0.728 121.279 120.400 0.252 0.000 2.211 162 K HA -0.068 5.065 4.320 1.356 0.000 0.203 162 K C 0.240 176.942 176.600 0.170 0.000 1.050 162 K CA 1.085 57.470 56.287 0.163 0.000 0.945 162 K CB 0.289 32.861 32.500 0.119 0.000 0.732 162 K HN 0.632 nan 8.250 nan 0.000 0.451 163 E N 0.116 120.439 120.200 0.206 0.000 2.366 163 E HA 0.275 5.439 4.350 1.356 0.000 0.278 163 E C -1.835 174.848 176.600 0.140 0.000 0.923 163 E CA -0.606 55.886 56.400 0.154 0.000 0.761 163 E CB 2.245 32.005 29.700 0.100 0.000 1.231 163 E HN -0.240 nan 8.360 nan 0.000 0.443 164 V N 3.722 123.713 119.914 0.128 0.000 2.588 164 V HA 0.577 5.511 4.120 1.356 0.000 0.304 164 V C -0.449 175.686 176.094 0.069 0.000 1.042 164 V CA -0.665 61.695 62.300 0.100 0.000 0.877 164 V CB 1.753 33.727 31.823 0.253 0.000 0.996 164 V HN 0.640 nan 8.190 nan 0.000 0.425 165 R N 3.840 124.348 120.500 0.013 0.000 2.854 165 R HA 0.796 5.950 4.340 1.356 0.000 0.271 165 R C -1.171 175.109 176.300 -0.034 0.000 0.996 165 R CA -0.794 55.307 56.100 0.001 0.000 0.961 165 R CB 2.901 33.196 30.300 -0.008 0.000 1.182 165 R HN 0.672 nan 8.270 nan 0.000 0.479 166 I N 0.531 121.076 120.570 -0.042 0.000 2.802 166 I HA 0.496 5.480 4.170 1.356 0.000 0.298 166 I C -1.940 174.165 176.117 -0.019 0.000 1.176 166 I CA -0.777 60.449 61.300 -0.122 0.000 1.025 166 I CB 2.210 40.032 38.000 -0.298 0.000 1.243 166 I HN 0.804 nan 8.210 nan 0.000 0.424 167 W N 7.931 129.105 121.300 -0.210 0.000 3.129 167 W HA 0.606 6.077 4.660 1.351 0.000 0.333 167 W C -1.982 174.433 176.519 -0.172 0.000 1.141 167 W CA -0.425 56.824 57.345 -0.160 0.000 1.224 167 W CB 1.491 30.873 29.460 -0.130 0.000 1.393 167 W HN 0.508 nan 8.180 nan 0.000 0.499 168 N N 3.465 121.322 118.700 -1.406 0.000 2.324 168 N HA 0.271 5.824 4.740 1.356 0.000 0.285 168 N C 0.774 175.299 175.510 -1.641 0.000 1.076 168 N CA -0.601 51.643 53.050 -1.343 0.000 0.864 168 N CB 1.877 39.976 38.487 -0.648 0.000 1.632 168 N HN 0.606 nan 8.380 nan 0.000 0.478 169 R N 1.171 120.860 120.500 -1.352 0.000 2.133 169 R HA -0.091 5.062 4.340 1.356 0.000 0.245 169 R C -0.252 175.801 176.300 -0.412 0.000 1.137 169 R CA 1.621 57.336 56.100 -0.642 0.000 0.947 169 R CB -0.523 29.635 30.300 -0.238 0.000 0.865 169 R HN 0.587 nan 8.270 nan 0.000 0.437 170 T N 1.712 116.057 114.554 -0.348 0.000 2.739 170 T HA 0.151 5.315 4.350 1.356 0.000 0.298 170 T C 0.520 175.066 174.700 -0.257 0.000 0.929 170 T CA -0.280 61.685 62.100 -0.224 0.000 1.014 170 T CB 1.423 70.202 68.868 -0.148 0.000 0.914 170 T HN 0.248 nan 8.240 nan 0.000 0.509 171 K N 2.438 122.708 120.400 -0.216 0.000 2.063 171 K HA -0.171 4.963 4.320 1.356 0.000 0.208 171 K C 1.980 178.502 176.600 -0.131 0.000 1.048 171 K CA 1.473 57.646 56.287 -0.190 0.000 0.928 171 K CB 0.096 32.524 32.500 -0.121 0.000 0.713 171 K HN 0.651 nan 8.250 nan 0.000 0.442 172 E N 0.638 120.782 120.200 -0.093 0.000 2.209 172 E HA -0.171 4.993 4.350 1.356 0.000 0.196 172 E C 1.584 178.156 176.600 -0.046 0.000 0.993 172 E CA 0.867 57.233 56.400 -0.057 0.000 0.819 172 E CB -0.114 29.561 29.700 -0.041 0.000 0.745 172 E HN 0.334 nan 8.360 nan 0.000 0.477 173 N N 0.539 119.196 118.700 -0.071 0.000 2.376 173 N HA -0.008 5.545 4.740 1.356 0.000 0.177 173 N C 1.665 177.151 175.510 -0.040 0.000 1.024 173 N CA 0.918 53.946 53.050 -0.038 0.000 0.893 173 N CB 0.001 38.455 38.487 -0.056 0.000 0.980 173 N HN 0.114 nan 8.380 nan 0.000 0.439 174 A N 1.523 124.267 122.820 -0.127 0.000 1.969 174 A HA -0.096 5.038 4.320 1.356 0.000 0.218 174 A C 2.034 179.608 177.584 -0.018 0.000 1.169 174 A CA 1.066 53.014 52.037 -0.147 0.000 0.635 174 A CB -0.239 18.616 19.000 -0.241 0.000 0.810 174 A HN 0.286 nan 8.150 nan 0.000 0.445 175 E N 0.010 120.198 120.200 -0.020 0.000 2.072 175 E HA -0.131 5.032 4.350 1.356 0.000 0.190 175 E C 1.917 178.540 176.600 0.039 0.000 0.982 175 E CA 1.061 57.465 56.400 0.006 0.000 0.803 175 E CB -0.160 29.533 29.700 -0.012 0.000 0.755 175 E HN 0.557 nan 8.360 nan 0.000 0.453 176 K N 0.430 120.861 120.400 0.052 0.000 2.097 176 K HA -0.152 4.982 4.320 1.356 0.000 0.206 176 K C 1.968 178.647 176.600 0.131 0.000 1.049 176 K CA 1.119 57.452 56.287 0.077 0.000 0.933 176 K CB -0.207 32.343 32.500 0.083 0.000 0.717 176 K HN 0.075 nan 8.250 nan 0.000 0.442 177 F N 1.617 121.554 119.950 -0.022 0.000 2.084 177 F HA -0.180 5.155 4.527 1.346 0.000 0.296 177 F C 2.233 177.958 175.800 -0.125 0.000 1.111 177 F CA 1.495 59.440 58.000 -0.093 0.000 1.224 177 F CB -0.299 38.503 39.000 -0.330 0.000 0.991 177 F HN -0.040 nan 8.300 nan 0.000 0.471 178 A N -0.220 122.659 122.820 0.097 0.000 2.024 178 A HA -0.190 4.944 4.320 1.356 0.000 0.220 178 A C 1.856 179.394 177.584 -0.076 0.000 1.164 178 A CA 2.040 54.066 52.037 -0.018 0.000 0.643 178 A CB -0.857 18.169 19.000 0.043 0.000 0.806 178 A HN 0.506 nan 8.150 nan 0.000 0.451 179 D N -1.098 119.278 120.400 -0.039 0.000 2.213 179 D HA -0.033 5.420 4.640 1.356 0.000 0.205 179 D C 1.845 178.117 176.300 -0.047 0.000 0.961 179 D CA 1.619 55.601 54.000 -0.030 0.000 0.853 179 D CB -0.360 40.436 40.800 -0.006 0.000 0.967 179 D HN 0.396 nan 8.370 nan 0.000 0.496 180 T N 0.983 115.501 114.554 -0.059 0.000 2.896 180 T HA -0.006 5.158 4.350 1.356 0.000 0.263 180 T C 1.319 175.966 174.700 -0.088 0.000 1.050 180 T CA 0.354 62.423 62.100 -0.051 0.000 1.140 180 T CB 0.008 68.879 68.868 0.005 0.000 0.877 180 T HN 0.059 nan 8.240 nan 0.000 0.457 181 V N 0.834 120.614 119.914 -0.224 0.000 2.924 181 V HA 0.347 5.281 4.120 1.356 0.000 0.305 181 V C 0.010 176.073 176.094 -0.052 0.000 1.073 181 V CA -1.210 60.955 62.300 -0.225 0.000 1.098 181 V CB 0.794 32.166 31.823 -0.751 0.000 1.000 181 V HN 0.301 nan 8.190 nan 0.000 0.484 182 Q N 2.090 121.952 119.800 0.103 0.000 2.267 182 Q HA 0.574 5.728 4.340 1.356 0.000 0.255 182 Q C 0.076 176.197 176.000 0.202 0.000 0.923 182 Q CA 0.460 56.335 55.803 0.120 0.000 0.925 182 Q CB 0.937 29.741 28.738 0.110 0.000 1.195 182 Q HN 1.865 nan 8.270 nan 0.000 0.417 183 G N 2.865 111.749 108.800 0.140 0.000 2.629 183 G HA2 -0.155 4.618 3.960 1.356 0.000 0.686 183 G HA3 -0.155 4.618 3.960 1.356 0.000 0.686 183 G C -1.340 173.648 174.900 0.146 0.000 1.232 183 G CA -0.767 44.437 45.100 0.173 0.000 0.803 183 G HN 0.681 nan 8.290 nan 0.000 0.638 184 E N -0.931 119.349 120.200 0.133 0.000 2.331 184 E HA 0.570 5.734 4.350 1.356 0.000 0.272 184 E C -0.143 176.529 176.600 0.120 0.000 1.036 184 E CA -0.708 55.751 56.400 0.099 0.000 0.864 184 E CB 2.209 31.959 29.700 0.082 0.000 1.035 184 E HN 0.486 nan 8.360 nan 0.000 0.408 185 V N 2.423 122.382 119.914 0.076 0.000 2.808 185 V HA 0.283 5.216 4.120 1.356 0.000 0.308 185 V C -0.454 175.673 176.094 0.054 0.000 1.099 185 V CA -0.863 61.484 62.300 0.079 0.000 0.920 185 V CB 2.033 33.891 31.823 0.059 0.000 1.014 185 V HN 0.607 nan 8.190 nan 0.000 0.425 186 R N 3.373 123.902 120.500 0.049 0.000 2.196 186 R HA 0.562 5.716 4.340 1.356 0.000 0.340 186 R C -1.112 175.200 176.300 0.020 0.000 1.043 186 R CA -0.345 55.774 56.100 0.032 0.000 0.883 186 R CB 1.216 31.533 30.300 0.030 0.000 1.078 186 R HN 0.558 nan 8.270 nan 0.000 0.462 187 V N 5.779 125.701 119.914 0.013 0.000 2.470 187 V HA 0.090 5.023 4.120 1.356 0.000 0.276 187 V C 0.274 176.374 176.094 0.011 0.000 1.040 187 V CA -0.345 61.954 62.300 -0.002 0.000 1.008 187 V CB 0.571 32.386 31.823 -0.014 0.000 0.990 187 V HN 0.837 nan 8.190 nan 0.000 0.477 188 C N 3.593 122.916 119.300 0.038 0.000 2.397 188 C HA 0.435 5.709 4.460 1.356 0.000 0.343 188 C C 1.576 176.658 174.990 0.154 0.000 1.188 188 C CA -0.278 58.786 59.018 0.077 0.000 1.992 188 C CB 1.571 29.357 27.740 0.076 0.000 2.358 188 C HN 0.940 nan 8.230 nan 0.000 0.518 189 S N -0.030 115.746 115.700 0.126 0.000 2.556 189 S HA 0.207 5.491 4.470 1.356 0.000 0.216 189 S C 0.263 175.012 174.600 0.248 0.000 0.970 189 S CA 0.111 58.402 58.200 0.152 0.000 0.912 189 S CB -0.310 62.922 63.200 0.054 0.000 0.790 189 S HN 1.084 nan 8.310 nan 0.000 0.504 190 S N -0.887 114.919 115.700 0.178 0.000 2.543 190 S HA 0.484 5.767 4.470 1.356 0.000 0.274 190 S C 0.457 174.669 174.600 -0.647 0.000 1.149 190 S CA -0.538 57.549 58.200 -0.188 0.000 0.866 190 S CB 1.060 64.102 63.200 -0.264 0.000 1.111 190 S HN -0.063 nan 8.310 nan 0.000 0.457 191 V N 2.227 121.399 119.914 -1.237 0.000 2.332 191 V HA -0.211 4.723 4.120 1.356 0.000 0.248 191 V C 2.926 178.587 176.094 -0.722 0.000 1.055 191 V CA 2.538 64.203 62.300 -1.059 0.000 1.038 191 V CB -1.005 30.276 31.823 -0.904 0.000 0.651 191 V HN 1.022 nan 8.190 nan 0.000 0.450 192 Q N 0.004 119.132 119.800 -1.120 0.000 2.124 192 Q HA -0.285 4.868 4.340 1.356 0.000 0.202 192 Q C 2.283 177.939 176.000 -0.573 0.000 0.977 192 Q CA 2.223 57.291 55.803 -1.224 0.000 0.850 192 Q CB -0.139 27.483 28.738 -1.860 0.000 0.901 192 Q HN 0.801 nan 8.270 nan 0.000 0.429 193 E N -0.542 119.400 120.200 -0.430 0.000 2.072 193 E HA -0.155 5.009 4.350 1.356 0.000 0.190 193 E C 1.841 178.348 176.600 -0.155 0.000 0.982 193 E CA 0.835 57.096 56.400 -0.231 0.000 0.803 193 E CB -0.159 29.447 29.700 -0.157 0.000 0.755 193 E HN 0.458 nan 8.360 nan 0.000 0.453 194 A N 1.051 123.775 122.820 -0.160 0.000 1.902 194 A HA -0.152 4.981 4.320 1.356 0.000 0.217 194 A C 2.341 179.880 177.584 -0.075 0.000 1.181 194 A CA 1.849 53.838 52.037 -0.080 0.000 0.623 194 A CB -0.794 18.183 19.000 -0.038 0.000 0.818 194 A HN 0.357 nan 8.150 nan 0.000 0.443 195 V N -3.234 116.622 119.914 -0.096 0.000 3.623 195 V HA 0.544 5.478 4.120 1.356 0.000 0.271 195 V C 1.155 177.241 176.094 -0.012 0.000 1.248 195 V CA 0.071 62.351 62.300 -0.033 0.000 1.156 195 V CB -1.457 30.381 31.823 0.025 0.000 0.870 195 V HN 0.654 nan 8.190 nan 0.000 0.453 196 A N 1.422 124.213 122.820 -0.048 0.000 2.513 196 A HA 0.448 5.582 4.320 1.356 0.000 0.274 196 A C 1.674 179.259 177.584 0.000 0.000 1.115 196 A CA 0.802 52.824 52.037 -0.025 0.000 0.792 196 A CB -1.359 17.606 19.000 -0.058 0.000 1.053 196 A HN 2.060 nan 8.150 nan 0.000 0.515 197 G N 1.255 110.068 108.800 0.022 0.000 2.160 197 G HA2 0.118 4.891 3.960 1.356 0.000 0.251 197 G HA3 0.118 4.891 3.960 1.356 0.000 0.251 197 G C 0.482 175.401 174.900 0.032 0.000 1.008 197 G CA 0.453 45.571 45.100 0.029 0.000 0.724 197 G HN 2.166 nan 8.290 nan 0.000 0.514 198 A N -0.270 122.566 122.820 0.026 0.000 2.363 198 A HA 0.609 5.743 4.320 1.356 0.000 0.270 198 A C 1.123 178.731 177.584 0.040 0.000 1.121 198 A CA 0.470 52.519 52.037 0.019 0.000 0.800 198 A CB 0.472 19.466 19.000 -0.009 0.000 1.052 198 A HN 0.187 nan 8.150 nan 0.000 0.493 199 D N 0.880 121.315 120.400 0.059 0.000 2.216 199 D HA 0.069 5.523 4.640 1.356 0.000 0.208 199 D C 0.124 176.489 176.300 0.108 0.000 0.960 199 D CA 1.375 55.432 54.000 0.096 0.000 0.861 199 D CB 0.243 41.127 40.800 0.140 0.000 0.985 199 D HN 0.266 nan 8.370 nan 0.000 0.493 200 V N 1.654 121.611 119.914 0.071 0.000 2.588 200 V HA 0.412 5.346 4.120 1.356 0.000 0.304 200 V C -0.191 175.873 176.094 -0.049 0.000 1.042 200 V CA -0.698 61.646 62.300 0.072 0.000 0.877 200 V CB 2.601 34.531 31.823 0.178 0.000 0.996 200 V HN -0.090 nan 8.190 nan 0.000 0.425 201 I N 5.060 125.591 120.570 -0.065 0.000 2.608 201 I HA 0.569 5.552 4.170 1.356 0.000 0.295 201 I C -0.927 175.104 176.117 -0.144 0.000 1.049 201 I CA -0.568 60.668 61.300 -0.107 0.000 1.063 201 I CB 2.365 40.322 38.000 -0.072 0.000 1.248 201 I HN 0.416 nan 8.210 nan 0.000 0.424 202 I N 4.319 124.781 120.570 -0.180 0.000 2.447 202 I HA 0.272 5.256 4.170 1.356 0.000 0.287 202 I C -0.246 175.754 176.117 -0.194 0.000 1.023 202 I CA -0.454 60.715 61.300 -0.218 0.000 1.083 202 I CB 2.160 39.950 38.000 -0.349 0.000 1.245 202 I HN 0.550 nan 8.210 nan 0.000 0.434 203 T N 3.568 118.023 114.554 -0.165 0.000 2.788 203 T HA 0.537 5.701 4.350 1.356 0.000 0.296 203 T C -0.185 174.421 174.700 -0.157 0.000 1.009 203 T CA -0.629 61.395 62.100 -0.126 0.000 0.949 203 T CB 1.005 69.825 68.868 -0.079 0.000 0.946 203 T HN 0.373 nan 8.240 nan 0.000 0.453 204 V N 1.015 120.828 119.914 -0.168 0.000 2.405 204 V HA 0.616 5.550 4.120 1.356 0.000 0.253 204 V C 0.197 176.229 176.094 -0.104 0.000 0.963 204 V CA -0.304 61.891 62.300 -0.175 0.000 1.003 204 V CB -0.709 30.948 31.823 -0.276 0.000 1.251 204 V HN 1.097 nan 8.190 nan 0.000 0.520 205 T N -0.919 113.605 114.554 -0.050 0.000 2.910 205 T HA 0.702 5.866 4.350 1.356 0.000 0.287 205 T C 0.139 174.840 174.700 0.002 0.000 1.050 205 T CA -0.724 61.365 62.100 -0.018 0.000 1.011 205 T CB 2.306 71.190 68.868 0.026 0.000 1.195 205 T HN 0.216 nan 8.240 nan 0.000 0.540 206 L N 0.840 122.060 121.223 -0.004 0.000 2.872 206 L HA 0.482 5.636 4.340 1.356 0.000 0.245 206 L C 1.263 178.026 176.870 -0.178 0.000 1.211 206 L CA -0.557 54.262 54.840 -0.035 0.000 1.013 206 L CB -0.500 41.572 42.059 0.021 0.000 1.326 206 L HN 0.914 nan 8.230 nan 0.000 0.525 207 A N -0.340 122.418 122.820 -0.104 0.000 2.425 207 A HA 0.275 5.409 4.320 1.356 0.000 0.242 207 A C 1.286 178.732 177.584 -0.229 0.000 1.077 207 A CA 0.576 52.538 52.037 -0.125 0.000 0.781 207 A CB 0.285 19.278 19.000 -0.013 0.000 1.020 207 A HN 0.407 nan 8.150 nan 0.000 0.494 208 T N -1.616 112.776 114.554 -0.270 0.000 2.971 208 T HA 0.219 5.382 4.350 1.356 0.000 0.252 208 T C 0.193 174.862 174.700 -0.052 0.000 1.022 208 T CA 0.084 62.007 62.100 -0.295 0.000 0.980 208 T CB 0.114 68.677 68.868 -0.508 0.000 1.044 208 T HN 0.570 nan 8.240 nan 0.000 0.501 209 E N 2.365 122.542 120.200 -0.039 0.000 2.207 209 E HA 0.473 5.637 4.350 1.356 0.000 0.270 209 E C -2.941 173.652 176.600 -0.012 0.000 0.927 209 E CA -3.148 53.254 56.400 0.002 0.000 0.799 209 E CB 1.236 30.954 29.700 0.030 0.000 1.172 209 E HN 0.108 nan 8.360 nan 0.000 0.404 210 P HA -0.002 nan 4.420 nan 0.000 0.263 210 P C 0.572 177.821 177.300 -0.085 0.000 1.175 210 P CA 0.568 63.552 63.100 -0.194 0.000 0.761 210 P CB 0.284 31.717 31.700 -0.445 0.000 0.794 211 I N 0.012 120.533 120.570 -0.081 0.000 4.456 211 I HA 0.314 5.298 4.170 1.356 0.000 0.329 211 I C -0.085 176.096 176.117 0.107 0.000 1.313 211 I CA 0.099 61.442 61.300 0.072 0.000 1.205 211 I CB 0.344 38.370 38.000 0.044 0.000 1.179 211 I HN 0.063 nan 8.210 nan 0.000 0.419 212 L N 1.859 123.022 121.223 -0.101 0.000 2.319 212 L HA 0.612 5.765 4.340 1.356 0.000 0.281 212 L C -1.556 175.079 176.870 -0.393 0.000 1.005 212 L CA -0.495 54.323 54.840 -0.036 0.000 0.828 212 L CB 1.306 43.338 42.059 -0.045 0.000 1.227 212 L HN -0.026 nan 8.230 nan 0.000 0.415 213 F N 3.686 123.339 119.950 -0.494 0.000 2.415 213 F HA 0.435 5.776 4.527 1.356 0.000 0.348 213 F C 1.605 177.111 175.800 -0.490 0.000 1.119 213 F CA -0.101 57.492 58.000 -0.677 0.000 1.069 213 F CB 1.995 40.249 39.000 -1.243 0.000 1.124 213 F HN 0.671 nan 8.300 nan 0.000 0.472 214 G N 1.490 110.166 108.800 -0.207 0.000 2.507 214 G HA2 -0.309 4.465 3.960 1.356 0.000 0.221 214 G HA3 -0.309 4.465 3.960 1.356 0.000 0.221 214 G C 1.406 176.256 174.900 -0.083 0.000 1.119 214 G CA 0.882 45.916 45.100 -0.111 0.000 0.751 214 G HN 0.756 nan 8.290 nan 0.000 0.574 215 E N -0.653 119.448 120.200 -0.165 0.000 2.331 215 E HA -0.136 5.028 4.350 1.356 0.000 0.199 215 E C 1.407 178.019 176.600 0.019 0.000 1.008 215 E CA 0.867 57.191 56.400 -0.127 0.000 0.843 215 E CB -0.113 29.447 29.700 -0.233 0.000 0.761 215 E HN 0.707 nan 8.360 nan 0.000 0.507 216 W N 0.417 121.734 121.300 0.027 0.000 3.177 216 W HA 0.219 5.691 4.660 1.353 0.000 0.309 216 W C 0.103 176.618 176.519 -0.008 0.000 1.224 216 W CA -0.426 56.918 57.345 -0.002 0.000 1.718 216 W CB -0.178 29.272 29.460 -0.017 0.000 1.078 216 W HN -0.211 nan 8.180 nan 0.000 0.618 217 V N 2.350 122.370 119.914 0.177 0.000 2.488 217 V HA 0.074 5.007 4.120 1.356 0.000 0.277 217 V C 0.683 176.824 176.094 0.078 0.000 1.046 217 V CA -0.983 61.382 62.300 0.107 0.000 0.986 217 V CB 1.004 32.864 31.823 0.062 0.000 0.989 217 V HN -0.124 nan 8.190 nan 0.000 0.475 218 K N 6.728 127.170 120.400 0.070 0.000 2.379 218 K HA 0.188 5.322 4.320 1.356 0.000 0.284 218 K C -2.418 174.213 176.600 0.052 0.000 1.044 218 K CA -1.351 54.971 56.287 0.057 0.000 0.974 218 K CB 0.584 33.116 32.500 0.053 0.000 0.962 218 K HN 0.375 nan 8.250 nan 0.000 0.474 219 P HA -0.052 nan 4.420 nan 0.000 0.258 219 P C 0.246 177.573 177.300 0.046 0.000 1.172 219 P CA 1.056 64.178 63.100 0.038 0.000 0.762 219 P CB 0.526 32.243 31.700 0.029 0.000 0.764 220 G N 2.142 110.975 108.800 0.054 0.000 2.176 220 G HA2 -0.139 4.635 3.960 1.356 0.000 0.232 220 G HA3 -0.139 4.635 3.960 1.356 0.000 0.232 220 G C 0.419 175.375 174.900 0.093 0.000 0.986 220 G CA -0.120 45.020 45.100 0.068 0.000 0.643 220 G HN 0.834 nan 8.290 nan 0.000 0.522 221 A N 0.185 123.060 122.820 0.091 0.000 2.462 221 A HA 0.554 5.688 4.320 1.356 0.000 0.243 221 A C 0.161 177.841 177.584 0.160 0.000 1.076 221 A CA 0.693 52.795 52.037 0.108 0.000 0.773 221 A CB 0.220 19.264 19.000 0.074 0.000 1.010 221 A HN 1.349 nan 8.150 nan 0.000 0.493 222 H N 1.083 120.201 119.070 0.081 0.000 2.488 222 H HA 0.606 5.968 4.556 1.344 0.000 0.322 222 H C -1.218 174.181 175.328 0.118 0.000 1.078 222 H CA -0.799 55.313 56.048 0.107 0.000 1.260 222 H CB 0.513 30.336 29.762 0.101 0.000 1.425 222 H HN 0.403 nan 8.280 nan 0.000 0.471 223 I N 4.781 125.111 120.570 -0.401 0.000 2.406 223 I HA 0.201 5.184 4.170 1.356 0.000 0.290 223 I C -0.377 175.531 176.117 -0.348 0.000 0.999 223 I CA -0.510 60.603 61.300 -0.312 0.000 1.124 223 I CB 1.487 39.426 38.000 -0.101 0.000 1.289 223 I HN 0.599 nan 8.210 nan 0.000 0.441 224 N N 5.789 124.365 118.700 -0.207 0.000 2.500 224 N HA 0.415 5.969 4.740 1.356 0.000 0.236 224 N C -0.458 175.026 175.510 -0.042 0.000 1.022 224 N CA -0.298 52.777 53.050 0.042 0.000 0.935 224 N CB 1.847 40.472 38.487 0.230 0.000 1.147 224 N HN 0.660 nan 8.380 nan 0.000 0.512 225 A N 2.595 125.365 122.820 -0.083 0.000 2.650 225 A HA 0.292 5.426 4.320 1.356 0.000 0.320 225 A C 1.156 178.650 177.584 -0.149 0.000 1.466 225 A CA -0.539 51.430 52.037 -0.113 0.000 1.099 225 A CB -0.079 18.860 19.000 -0.100 0.000 1.136 225 A HN 0.455 nan 8.150 nan 0.000 0.532 226 V N 2.618 122.458 119.914 -0.122 0.000 2.825 226 V HA 0.075 5.008 4.120 1.356 0.000 0.246 226 V C 1.837 177.881 176.094 -0.084 0.000 1.068 226 V CA 1.389 63.624 62.300 -0.109 0.000 1.088 226 V CB -0.858 30.897 31.823 -0.113 0.000 0.733 226 V HN 0.783 nan 8.190 nan 0.000 0.468 227 G N -1.220 107.543 108.800 -0.062 0.000 2.508 227 G HA2 0.457 5.231 3.960 1.356 0.000 0.278 227 G HA3 0.457 5.231 3.960 1.356 0.000 0.278 227 G C 0.481 175.413 174.900 0.053 0.000 1.389 227 G CA 0.076 45.176 45.100 -0.000 0.000 1.050 227 G HN 1.164 nan 8.290 nan 0.000 0.522 228 A N -1.498 121.432 122.820 0.185 0.000 2.578 228 A HA -0.093 5.040 4.320 1.356 0.000 0.298 228 A C 1.340 179.018 177.584 0.156 0.000 1.472 228 A CA 0.925 53.147 52.037 0.308 0.000 0.734 228 A CB -1.726 17.387 19.000 0.188 0.000 1.091 228 A HN 1.181 nan 8.150 nan 0.000 0.426 229 S N -0.113 115.651 115.700 0.106 0.000 2.701 229 S HA 0.106 5.390 4.470 1.356 0.000 0.220 229 S C 0.849 175.311 174.600 -0.230 0.000 0.954 229 S CA 0.171 58.320 58.200 -0.085 0.000 0.936 229 S CB -0.004 63.097 63.200 -0.164 0.000 0.777 229 S HN 0.643 nan 8.310 nan 0.000 0.518 230 R N 1.616 121.885 120.500 -0.385 0.000 2.778 230 R HA 0.340 5.493 4.340 1.356 0.000 0.277 230 R C -2.549 173.511 176.300 -0.400 0.000 0.977 230 R CA -2.399 53.288 56.100 -0.689 0.000 0.950 230 R CB 0.317 29.602 30.300 -1.693 0.000 1.165 230 R HN -0.112 nan 8.270 nan 0.000 0.474 231 P HA 0.045 nan 4.420 nan 0.000 0.255 231 P C -0.320 176.922 177.300 -0.097 0.000 1.301 231 P CA 0.555 63.562 63.100 -0.153 0.000 0.817 231 P CB 0.288 31.911 31.700 -0.127 0.000 1.259 232 D N -3.070 117.260 120.400 -0.117 0.000 2.636 232 D HA 0.047 5.501 4.640 1.356 0.000 0.270 232 D C -0.556 175.929 176.300 0.309 0.000 1.430 232 D CA -0.396 53.638 54.000 0.056 0.000 0.796 232 D CB -0.455 40.386 40.800 0.068 0.000 1.117 232 D HN -0.084 nan 8.370 nan 0.000 0.480 233 W N 1.318 122.610 121.300 -0.013 0.000 2.627 233 W HA 0.622 6.095 4.660 1.354 0.000 0.339 233 W C 0.539 177.042 176.519 -0.026 0.000 1.058 233 W CA -0.958 56.383 57.345 -0.008 0.000 1.223 233 W CB 1.102 30.562 29.460 -0.000 0.000 1.389 233 W HN -0.296 nan 8.180 nan 0.000 0.541 234 R N 0.879 121.486 120.500 0.178 0.000 2.771 234 R HA 0.370 5.524 4.340 1.356 0.000 0.274 234 R C 0.229 176.532 176.300 0.004 0.000 0.987 234 R CA -0.755 55.378 56.100 0.056 0.000 0.908 234 R CB 3.023 33.323 30.300 -0.000 0.000 1.213 234 R HN 0.514 nan 8.270 nan 0.000 0.468 235 E N 0.683 120.860 120.200 -0.039 0.000 2.467 235 E HA 0.228 5.392 4.350 1.356 0.000 0.213 235 E C -0.188 176.326 176.600 -0.143 0.000 0.823 235 E CA 0.186 56.548 56.400 -0.064 0.000 1.233 235 E CB 0.866 30.542 29.700 -0.040 0.000 1.233 235 E HN 0.326 nan 8.360 nan 0.000 0.585 236 L N 2.199 123.324 121.223 -0.164 0.000 2.330 236 L HA 0.356 5.510 4.340 1.356 0.000 0.271 236 L C 0.036 176.707 176.870 -0.332 0.000 1.013 236 L CA -1.135 53.558 54.840 -0.245 0.000 0.816 236 L CB 1.123 43.086 42.059 -0.160 0.000 1.287 236 L HN 0.036 nan 8.230 nan 0.000 0.435 237 D N -0.605 119.502 120.400 -0.488 0.000 2.423 237 D HA 0.045 5.499 4.640 1.356 0.000 0.255 237 D C -0.009 176.139 176.300 -0.254 0.000 1.174 237 D CA -0.406 53.299 54.000 -0.492 0.000 1.008 237 D CB 1.267 41.551 40.800 -0.859 0.000 1.101 237 D HN 0.411 nan 8.370 nan 0.000 0.516 238 D N -0.383 119.911 120.400 -0.176 0.000 2.178 238 D HA -0.148 5.306 4.640 1.356 0.000 0.202 238 D C 1.548 177.795 176.300 -0.089 0.000 0.974 238 D CA 0.968 54.907 54.000 -0.103 0.000 0.841 238 D CB -0.018 40.744 40.800 -0.064 0.000 0.953 238 D HN 0.654 nan 8.370 nan 0.000 0.478 239 E N -0.155 119.987 120.200 -0.096 0.000 2.072 239 E HA -0.148 5.016 4.350 1.356 0.000 0.191 239 E C 2.022 178.574 176.600 -0.079 0.000 0.985 239 E CA 0.355 56.711 56.400 -0.074 0.000 0.801 239 E CB 0.022 29.682 29.700 -0.068 0.000 0.750 239 E HN 0.059 nan 8.360 nan 0.000 0.452 240 L N 0.595 121.750 121.223 -0.113 0.000 2.056 240 L HA -0.142 5.012 4.340 1.356 0.000 0.207 240 L C 2.175 179.006 176.870 -0.065 0.000 1.078 240 L CA 1.596 56.381 54.840 -0.091 0.000 0.749 240 L CB -0.326 41.658 42.059 -0.125 0.000 0.901 240 L HN 0.221 nan 8.230 nan 0.000 0.433 241 M N -0.921 118.632 119.600 -0.078 0.000 2.296 241 M HA -0.170 5.124 4.480 1.356 0.000 0.265 241 M C 2.155 178.433 176.300 -0.038 0.000 1.064 241 M CA 1.465 56.734 55.300 -0.053 0.000 1.109 241 M CB -0.795 31.768 32.600 -0.062 0.000 1.396 241 M HN 0.283 nan 8.290 nan 0.000 0.430 242 K N -0.145 120.229 120.400 -0.044 0.000 2.067 242 K HA -0.081 5.052 4.320 1.356 0.000 0.203 242 K C 1.873 178.453 176.600 -0.033 0.000 1.048 242 K CA 0.937 57.203 56.287 -0.035 0.000 0.954 242 K CB 0.076 32.555 32.500 -0.035 0.000 0.737 242 K HN 0.274 nan 8.250 nan 0.000 0.444 243 E N 0.655 120.834 120.200 -0.034 0.000 2.216 243 E HA 0.014 5.178 4.350 1.356 0.000 0.192 243 E C 0.129 176.712 176.600 -0.029 0.000 0.988 243 E CA 0.153 56.533 56.400 -0.032 0.000 0.834 243 E CB 0.266 29.949 29.700 -0.028 0.000 0.772 243 E HN 0.236 nan 8.360 nan 0.000 0.479 244 A N 0.688 123.498 122.820 -0.016 0.000 2.351 244 A HA 0.282 5.415 4.320 1.356 0.000 0.257 244 A C -0.034 177.544 177.584 -0.010 0.000 1.087 244 A CA -0.465 51.576 52.037 0.007 0.000 0.798 244 A CB 0.698 19.720 19.000 0.037 0.000 1.033 244 A HN 0.007 nan 8.150 nan 0.000 0.488 245 V N 3.066 122.977 119.914 -0.005 0.000 2.427 245 V HA 0.142 5.076 4.120 1.356 0.000 0.268 245 V C 0.058 176.129 176.094 -0.038 0.000 1.046 245 V CA -0.238 62.003 62.300 -0.099 0.000 0.970 245 V CB 0.507 32.229 31.823 -0.169 0.000 1.001 245 V HN 0.699 nan 8.190 nan 0.000 0.476 246 L N 7.691 128.872 121.223 -0.070 0.000 2.281 246 L HA 0.471 5.625 4.340 1.356 0.000 0.285 246 L C -0.842 175.982 176.870 -0.077 0.000 1.074 246 L CA 0.172 55.017 54.840 0.009 0.000 0.817 246 L CB 0.156 42.235 42.059 0.034 0.000 1.168 246 L HN 0.512 nan 8.230 nan 0.000 0.434 247 Y N 4.243 124.715 120.300 0.286 0.000 2.446 247 Y HA 0.692 6.060 4.550 1.365 0.000 0.345 247 Y C 0.162 176.277 175.900 0.359 0.000 0.984 247 Y CA -0.638 57.663 58.100 0.336 0.000 1.058 247 Y CB 2.030 40.710 38.460 0.367 0.000 1.220 247 Y HN 0.548 nan 8.280 nan 0.000 0.455 248 V N -1.827 118.364 119.914 0.461 0.000 3.158 248 V HA 0.570 5.503 4.120 1.356 0.000 0.311 248 V C -0.277 176.074 176.094 0.428 0.000 1.181 248 V CA -0.762 61.733 62.300 0.325 0.000 1.054 248 V CB 2.052 33.969 31.823 0.157 0.000 1.085 248 V HN 0.725 nan 8.190 nan 0.000 0.446 249 D N 0.775 121.362 120.400 0.312 0.000 2.201 249 D HA 0.152 5.606 4.640 1.356 0.000 0.209 249 D C 0.962 177.396 176.300 0.223 0.000 0.961 249 D CA 1.311 55.494 54.000 0.305 0.000 0.861 249 D CB 0.082 41.005 40.800 0.206 0.000 0.997 249 D HN 0.776 nan 8.370 nan 0.000 0.486 250 S N -0.205 115.596 115.700 0.169 0.000 2.677 250 S HA 0.149 5.432 4.470 1.356 0.000 0.283 250 S C 0.445 175.141 174.600 0.161 0.000 1.159 250 S CA -0.758 57.586 58.200 0.241 0.000 1.001 250 S CB 1.686 64.964 63.200 0.129 0.000 1.032 250 S HN 0.128 nan 8.310 nan 0.000 0.487 251 Q N 3.544 123.440 119.800 0.159 0.000 2.050 251 Q HA -0.145 5.009 4.340 1.356 0.000 0.202 251 Q C 1.291 177.331 176.000 0.067 0.000 0.980 251 Q CA 1.942 57.798 55.803 0.088 0.000 0.840 251 Q CB -0.400 28.372 28.738 0.057 0.000 0.898 251 Q HN 0.936 nan 8.270 nan 0.000 0.424 252 E N -0.253 119.999 120.200 0.087 0.000 2.118 252 E HA -0.181 4.982 4.350 1.356 0.000 0.195 252 E C 1.866 178.494 176.600 0.046 0.000 0.992 252 E CA 1.106 57.544 56.400 0.064 0.000 0.804 252 E CB -0.036 29.715 29.700 0.086 0.000 0.741 252 E HN 0.502 nan 8.360 nan 0.000 0.458 253 A N 0.981 123.834 122.820 0.055 0.000 1.897 253 A HA -0.035 5.098 4.320 1.356 0.000 0.215 253 A C 2.336 179.917 177.584 -0.004 0.000 1.181 253 A CA 1.543 53.589 52.037 0.016 0.000 0.620 253 A CB -0.566 18.434 19.000 0.000 0.000 0.821 253 A HN 0.350 nan 8.150 nan 0.000 0.443 254 A N -0.045 122.780 122.820 0.007 0.000 1.877 254 A HA -0.047 5.087 4.320 1.356 0.000 0.216 254 A C 2.027 179.605 177.584 -0.011 0.000 1.186 254 A CA 1.463 53.495 52.037 -0.008 0.000 0.620 254 A CB -0.692 18.312 19.000 0.008 0.000 0.822 254 A HN 0.464 nan 8.150 nan 0.000 0.443 255 L N -1.046 120.178 121.223 0.001 0.000 2.549 255 L HA -0.105 5.049 4.340 1.356 0.000 0.230 255 L C 2.381 179.243 176.870 -0.014 0.000 1.162 255 L CA 1.566 56.403 54.840 -0.005 0.000 0.834 255 L CB -0.234 41.827 42.059 0.003 0.000 0.947 255 L HN 0.530 nan 8.230 nan 0.000 0.452 256 K N -0.213 120.175 120.400 -0.019 0.000 2.387 256 K HA 0.039 5.173 4.320 1.356 0.000 0.197 256 K C 1.385 177.952 176.600 -0.055 0.000 1.127 256 K CA 0.302 56.571 56.287 -0.030 0.000 0.950 256 K CB 0.558 33.046 32.500 -0.021 0.000 1.017 256 K HN 0.226 nan 8.250 nan 0.000 0.519 257 E N -0.201 119.962 120.200 -0.062 0.000 2.453 257 E HA 0.067 5.230 4.350 1.356 0.000 0.211 257 E C -0.325 176.216 176.600 -0.099 0.000 0.897 257 E CA -0.146 56.196 56.400 -0.097 0.000 1.063 257 E CB 1.231 30.872 29.700 -0.098 0.000 1.080 257 E HN -0.050 nan 8.360 nan 0.000 0.512 258 S N 0.708 116.368 115.700 -0.065 0.000 2.405 258 S HA 0.226 5.510 4.470 1.356 0.000 0.291 258 S C 1.147 175.726 174.600 -0.036 0.000 1.137 258 S CA -0.135 58.035 58.200 -0.051 0.000 1.061 258 S CB 0.743 63.917 63.200 -0.044 0.000 1.001 258 S HN 0.322 nan 8.310 nan 0.000 0.507 259 G N 3.622 112.408 108.800 -0.022 0.000 2.422 259 G HA2 -0.180 4.594 3.960 1.356 0.000 0.218 259 G HA3 -0.180 4.594 3.960 1.356 0.000 0.218 259 G C 1.150 176.049 174.900 -0.001 0.000 1.146 259 G CA 0.611 45.712 45.100 0.001 0.000 0.769 259 G HN 0.719 nan 8.290 nan 0.000 0.547 260 D N 0.190 120.586 120.400 -0.006 0.000 2.123 260 D HA -0.110 5.344 4.640 1.356 0.000 0.196 260 D C 2.702 178.985 176.300 -0.028 0.000 0.992 260 D CA 1.088 55.073 54.000 -0.026 0.000 0.833 260 D CB -0.045 40.733 40.800 -0.036 0.000 0.954 260 D HN 0.239 nan 8.370 nan 0.000 0.455 261 V N 0.960 120.860 119.914 -0.023 0.000 2.346 261 V HA -0.149 4.785 4.120 1.356 0.000 0.244 261 V C 2.623 178.707 176.094 -0.016 0.000 1.037 261 V CA 0.837 63.127 62.300 -0.018 0.000 1.029 261 V CB -0.311 31.505 31.823 -0.013 0.000 0.663 261 V HN 0.123 nan 8.190 nan 0.000 0.454 262 L N -0.746 120.466 121.223 -0.017 0.000 1.973 262 L HA -0.154 5.000 4.340 1.356 0.000 0.208 262 L C 2.385 179.247 176.870 -0.012 0.000 1.073 262 L CA 1.167 55.998 54.840 -0.015 0.000 0.746 262 L CB -0.727 41.321 42.059 -0.019 0.000 0.891 262 L HN 0.250 nan 8.230 nan 0.000 0.433 263 L N 0.037 121.254 121.223 -0.011 0.000 2.261 263 L HA -0.179 4.974 4.340 1.356 0.000 0.216 263 L C 2.673 179.534 176.870 -0.016 0.000 1.114 263 L CA 1.980 56.815 54.840 -0.008 0.000 0.777 263 L CB -1.309 40.749 42.059 -0.001 0.000 0.910 263 L HN 0.444 nan 8.230 nan 0.000 0.440 264 S N -1.812 113.875 115.700 -0.022 0.000 2.503 264 S HA 0.222 5.506 4.470 1.356 0.000 0.215 264 S C 1.585 176.172 174.600 -0.021 0.000 1.003 264 S CA 0.343 58.526 58.200 -0.028 0.000 0.910 264 S CB 0.051 63.227 63.200 -0.040 0.000 0.790 264 S HN 0.453 nan 8.310 nan 0.000 0.514 265 G N 1.514 110.305 108.800 -0.016 0.000 2.225 265 G HA2 -0.117 4.656 3.960 1.356 0.000 0.267 265 G HA3 -0.117 4.656 3.960 1.356 0.000 0.267 265 G C 0.305 175.199 174.900 -0.010 0.000 1.024 265 G CA 0.152 45.245 45.100 -0.011 0.000 0.784 265 G HN 1.273 nan 8.290 nan 0.000 0.507 266 A N -0.583 122.230 122.820 -0.012 0.000 2.425 266 A HA 0.599 5.733 4.320 1.356 0.000 0.242 266 A C 0.531 178.115 177.584 0.000 0.000 1.077 266 A CA 0.579 52.611 52.037 -0.008 0.000 0.781 266 A CB 0.429 19.423 19.000 -0.010 0.000 1.020 266 A HN 0.726 nan 8.150 nan 0.000 0.494 267 E N 1.517 121.721 120.200 0.007 0.000 2.134 267 E HA 0.425 5.588 4.350 1.356 0.000 0.278 267 E C -0.809 175.808 176.600 0.029 0.000 0.959 267 E CA -0.440 55.970 56.400 0.016 0.000 0.783 267 E CB 0.512 30.224 29.700 0.020 0.000 1.095 267 E HN 0.557 nan 8.360 nan 0.000 0.399 268 I N 5.985 126.569 120.570 0.023 0.000 2.587 268 I HA -0.068 4.915 4.170 1.356 0.000 0.284 268 I C 0.808 176.943 176.117 0.031 0.000 1.134 268 I CA 0.083 61.400 61.300 0.029 0.000 1.410 268 I CB 0.288 38.301 38.000 0.022 0.000 1.392 268 I HN 0.755 nan 8.210 nan 0.000 0.545 269 F N 7.019 126.884 119.950 -0.142 0.000 2.219 269 F HA 0.328 5.667 4.527 1.355 0.000 0.294 269 F C 0.969 176.695 175.800 -0.124 0.000 1.086 269 F CA 0.794 58.692 58.000 -0.171 0.000 1.330 269 F CB 0.286 39.094 39.000 -0.319 0.000 1.047 269 F HN 0.504 nan 8.300 nan 0.000 0.495 270 A N -0.454 122.249 122.820 -0.195 0.000 2.566 270 A HA 0.442 5.575 4.320 1.356 0.000 0.290 270 A C -1.236 176.429 177.584 0.135 0.000 1.071 270 A CA -0.887 51.071 52.037 -0.133 0.000 0.658 270 A CB 0.399 19.284 19.000 -0.191 0.000 1.285 270 A HN 0.148 nan 8.150 nan 0.000 0.427 271 E N 0.075 120.348 120.200 0.121 0.000 2.231 271 E HA 0.325 5.488 4.350 1.356 0.000 0.277 271 E C 0.561 177.270 176.600 0.182 0.000 0.999 271 E CA -0.798 55.716 56.400 0.189 0.000 0.827 271 E CB 1.708 31.499 29.700 0.152 0.000 1.101 271 E HN 0.589 nan 8.360 nan 0.000 0.393 272 L N 3.362 124.697 121.223 0.187 0.000 2.079 272 L HA -0.116 5.037 4.340 1.356 0.000 0.210 272 L C 1.907 178.713 176.870 -0.107 0.000 1.081 272 L CA 2.365 57.193 54.840 -0.020 0.000 0.752 272 L CB -0.788 41.205 42.059 -0.110 0.000 0.896 272 L HN 0.785 nan 8.230 nan 0.000 0.433 273 G N -1.281 107.524 108.800 0.009 0.000 2.422 273 G HA2 -0.242 4.531 3.960 1.356 0.000 0.218 273 G HA3 -0.242 4.531 3.960 1.356 0.000 0.218 273 G C 1.417 176.281 174.900 -0.059 0.000 1.146 273 G CA 0.793 45.887 45.100 -0.010 0.000 0.769 273 G HN 0.556 nan 8.290 nan 0.000 0.547 274 E N 0.039 120.218 120.200 -0.034 0.000 2.072 274 E HA -0.110 5.054 4.350 1.356 0.000 0.191 274 E C 2.843 179.397 176.600 -0.077 0.000 0.985 274 E CA 1.372 57.743 56.400 -0.049 0.000 0.801 274 E CB -0.270 29.408 29.700 -0.036 0.000 0.750 274 E HN 0.430 nan 8.360 nan 0.000 0.452 275 V N 0.072 119.921 119.914 -0.108 0.000 2.358 275 V HA -0.212 4.722 4.120 1.356 0.000 0.246 275 V C 2.103 177.996 176.094 -0.334 0.000 1.047 275 V CA 1.326 63.523 62.300 -0.172 0.000 1.035 275 V CB -0.570 31.130 31.823 -0.205 0.000 0.658 275 V HN 0.190 nan 8.190 nan 0.000 0.452 276 I N 0.444 120.700 120.570 -0.523 0.000 2.151 276 I HA -0.285 4.698 4.170 1.356 0.000 0.243 276 I C 2.808 178.838 176.117 -0.144 0.000 1.080 276 I CA 2.606 63.584 61.300 -0.536 0.000 1.339 276 I CB -0.490 37.280 38.000 -0.384 0.000 1.039 276 I HN 0.365 nan 8.210 nan 0.000 0.409 277 K N 0.524 120.863 120.400 -0.102 0.000 2.288 277 K HA -0.065 5.069 4.320 1.356 0.000 0.201 277 K C 1.341 177.931 176.600 -0.016 0.000 1.048 277 K CA 1.117 57.382 56.287 -0.037 0.000 0.956 277 K CB 0.171 32.648 32.500 -0.038 0.000 0.746 277 K HN 0.485 nan 8.250 nan 0.000 0.461 278 G N -0.357 108.430 108.800 -0.023 0.000 2.179 278 G HA2 -0.210 4.563 3.960 1.356 0.000 0.220 278 G HA3 -0.210 4.563 3.960 1.356 0.000 0.220 278 G C 0.675 175.575 174.900 -0.001 0.000 0.990 278 G CA 0.234 45.337 45.100 0.004 0.000 0.646 278 G HN 0.142 nan 8.290 nan 0.000 0.517 279 V N -0.315 119.588 119.914 -0.017 0.000 2.667 279 V HA 0.211 5.145 4.120 1.356 0.000 0.252 279 V C 1.363 177.445 176.094 -0.020 0.000 1.065 279 V CA 2.156 64.443 62.300 -0.022 0.000 1.083 279 V CB 0.016 31.816 31.823 -0.039 0.000 0.692 279 V HN 0.329 nan 8.190 nan 0.000 0.468 280 K N 0.242 120.638 120.400 -0.008 0.000 2.316 280 K HA 0.473 5.607 4.320 1.356 0.000 0.251 280 K C -2.749 173.919 176.600 0.113 0.000 0.934 280 K CA -2.313 53.987 56.287 0.022 0.000 0.802 280 K CB 2.099 34.578 32.500 -0.036 0.000 1.171 280 K HN -0.043 nan 8.250 nan 0.000 0.426 281 P HA 0.217 nan 4.420 nan 0.000 0.277 281 P C -1.319 176.017 177.300 0.061 0.000 1.240 281 P CA -0.615 62.521 63.100 0.060 0.000 0.798 281 P CB 1.353 33.012 31.700 -0.068 0.000 0.979 282 A N 2.720 125.502 122.820 -0.063 0.000 2.444 282 A HA 0.247 5.381 4.320 1.356 0.000 0.332 282 A C 0.232 177.753 177.584 -0.104 0.000 1.430 282 A CA -0.562 51.436 52.037 -0.065 0.000 0.975 282 A CB -0.616 18.360 19.000 -0.039 0.000 1.147 282 A HN 0.516 nan 8.150 nan 0.000 0.524 283 H N 2.639 121.789 119.070 0.134 0.000 3.220 283 H HA 0.008 5.377 4.556 1.356 0.000 0.225 283 H C 1.569 176.923 175.328 0.044 0.000 1.869 283 H CA 0.495 56.572 56.048 0.048 0.000 1.428 283 H CB -0.201 29.539 29.762 -0.037 0.000 1.792 283 H HN 0.914 nan 8.280 nan 0.000 0.595 284 C N -0.795 118.549 119.300 0.074 0.000 2.491 284 C HA 0.046 5.320 4.460 1.356 0.000 0.277 284 C C 1.646 176.669 174.990 0.056 0.000 1.455 284 C CA -0.182 58.857 59.018 0.034 0.000 1.758 284 C CB -0.427 27.296 27.740 -0.028 0.000 1.745 284 C HN 0.566 nan 8.230 nan 0.000 0.558 285 E N 0.619 120.862 120.200 0.071 0.000 2.474 285 E HA 0.094 5.258 4.350 1.356 0.000 0.194 285 E C 0.392 177.027 176.600 0.058 0.000 1.041 285 E CA 0.242 56.676 56.400 0.056 0.000 0.874 285 E CB 0.283 30.012 29.700 0.048 0.000 0.914 285 E HN 0.614 nan 8.360 nan 0.000 0.498 286 K N 0.974 121.420 120.400 0.076 0.000 2.123 286 K HA 0.262 5.395 4.320 1.356 0.000 0.248 286 K C -0.167 176.482 176.600 0.082 0.000 0.969 286 K CA -0.376 55.942 56.287 0.052 0.000 0.882 286 K CB 1.413 33.920 32.500 0.013 0.000 1.080 286 K HN -0.174 nan 8.250 nan 0.000 0.441 287 T N 2.379 116.971 114.554 0.063 0.000 2.817 287 T HA 0.103 5.266 4.350 1.356 0.000 0.295 287 T C 0.363 175.141 174.700 0.131 0.000 0.958 287 T CA 0.130 62.283 62.100 0.088 0.000 1.157 287 T CB -0.045 68.855 68.868 0.054 0.000 0.898 287 T HN 0.599 nan 8.240 nan 0.000 0.536 288 T N 0.059 114.743 114.554 0.217 0.000 2.932 288 T HA 0.751 5.914 4.350 1.356 0.000 0.289 288 T C -0.618 174.292 174.700 0.351 0.000 1.039 288 T CA -0.851 61.451 62.100 0.337 0.000 1.024 288 T CB 1.539 70.680 68.868 0.455 0.000 1.090 288 T HN 0.273 nan 8.240 nan 0.000 0.496 289 V N 2.445 122.588 119.914 0.382 0.000 2.623 289 V HA 0.547 5.480 4.120 1.356 0.000 0.304 289 V C -1.360 175.010 176.094 0.460 0.000 1.054 289 V CA -0.932 61.539 62.300 0.286 0.000 0.882 289 V CB 1.562 33.469 31.823 0.140 0.000 1.002 289 V HN 0.933 nan 8.190 nan 0.000 0.424 290 F N 5.660 125.771 119.950 0.269 0.000 2.332 290 F HA 0.689 6.031 4.527 1.358 0.000 0.368 290 F C -0.052 175.850 175.800 0.170 0.000 1.110 290 F CA -1.432 56.750 58.000 0.304 0.000 1.087 290 F CB 1.150 40.383 39.000 0.388 0.000 1.235 290 F HN 0.407 nan 8.300 nan 0.000 0.470 291 K N 4.407 124.674 120.400 -0.222 0.000 2.284 291 K HA 0.288 5.421 4.320 1.356 0.000 0.287 291 K C -0.617 175.577 176.600 -0.677 0.000 1.081 291 K CA -0.015 56.064 56.287 -0.348 0.000 0.910 291 K CB 0.575 33.002 32.500 -0.122 0.000 1.088 291 K HN 0.535 nan 8.250 nan 0.000 0.478 292 S N 4.532 119.776 115.700 -0.759 0.000 2.442 292 S HA 0.425 5.709 4.470 1.356 0.000 0.297 292 S C 0.396 174.848 174.600 -0.246 0.000 1.131 292 S CA -0.687 57.150 58.200 -0.605 0.000 1.092 292 S CB 0.416 63.324 63.200 -0.486 0.000 0.998 292 S HN 0.701 nan 8.310 nan 0.000 0.478 293 L N 4.269 125.400 121.223 -0.153 0.000 2.717 293 L HA 0.478 5.632 4.340 1.356 0.000 0.239 293 L C 0.983 177.804 176.870 -0.082 0.000 1.086 293 L CA 0.424 55.200 54.840 -0.108 0.000 0.897 293 L CB 0.154 42.159 42.059 -0.090 0.000 1.214 293 L HN 0.958 nan 8.230 nan 0.000 0.508 294 G N 1.027 109.793 108.800 -0.057 0.000 2.895 294 G HA2 -0.118 4.655 3.960 1.356 0.000 0.686 294 G HA3 -0.118 4.655 3.960 1.356 0.000 0.686 294 G C -0.969 173.889 174.900 -0.070 0.000 1.108 294 G CA -0.728 44.348 45.100 -0.039 0.000 0.761 294 G HN -0.064 nan 8.290 nan 0.000 0.611 295 M N 1.686 121.235 119.600 -0.084 0.000 2.518 295 M HA 0.596 5.890 4.480 1.356 0.000 0.300 295 M C 1.347 177.586 176.300 -0.102 0.000 1.175 295 M CA -0.349 54.861 55.300 -0.150 0.000 0.890 295 M CB 2.142 34.559 32.600 -0.306 0.000 1.710 295 M HN 1.217 nan 8.290 nan 0.000 0.453 296 A N 1.409 124.177 122.820 -0.086 0.000 1.892 296 A HA -0.100 5.033 4.320 1.356 0.000 0.218 296 A C 1.925 179.490 177.584 -0.032 0.000 1.188 296 A CA 2.314 54.331 52.037 -0.034 0.000 0.631 296 A CB -0.706 18.290 19.000 -0.007 0.000 0.822 296 A HN 0.723 nan 8.150 nan 0.000 0.447 297 V N 0.431 120.307 119.914 -0.064 0.000 2.469 297 V HA -0.287 4.647 4.120 1.356 0.000 0.251 297 V C 2.174 178.248 176.094 -0.032 0.000 1.064 297 V CA 2.754 65.029 62.300 -0.042 0.000 1.066 297 V CB -0.678 31.117 31.823 -0.046 0.000 0.667 297 V HN 0.744 nan 8.190 nan 0.000 0.461 298 E N -0.625 119.549 120.200 -0.044 0.000 2.204 298 E HA -0.176 4.988 4.350 1.356 0.000 0.194 298 E C 1.769 178.370 176.600 0.001 0.000 0.989 298 E CA 1.388 57.779 56.400 -0.016 0.000 0.824 298 E CB -0.128 29.566 29.700 -0.010 0.000 0.756 298 E HN 0.706 nan 8.360 nan 0.000 0.477 299 D N 0.122 120.522 120.400 0.001 0.000 2.249 299 D HA -0.042 5.411 4.640 1.356 0.000 0.205 299 D C 1.776 178.085 176.300 0.016 0.000 0.962 299 D CA 0.839 54.846 54.000 0.013 0.000 0.860 299 D CB 0.036 40.846 40.800 0.017 0.000 0.955 299 D HN 0.084 nan 8.370 nan 0.000 0.505 300 T N 1.718 116.280 114.554 0.013 0.000 2.643 300 T HA -0.142 5.021 4.350 1.356 0.000 0.264 300 T C 2.418 177.127 174.700 0.015 0.000 1.045 300 T CA 1.922 64.032 62.100 0.017 0.000 1.155 300 T CB -0.503 68.370 68.868 0.008 0.000 0.863 300 T HN 0.144 nan 8.240 nan 0.000 0.420 301 V N 1.092 121.011 119.914 0.009 0.000 2.392 301 V HA -0.066 4.868 4.120 1.356 0.000 0.249 301 V C 2.608 178.717 176.094 0.025 0.000 1.059 301 V CA 1.553 63.862 62.300 0.014 0.000 1.051 301 V CB -1.586 30.243 31.823 0.010 0.000 0.658 301 V HN 0.460 nan 8.190 nan 0.000 0.455 302 A N 0.906 123.740 122.820 0.024 0.000 1.855 302 A HA 0.146 5.280 4.320 1.356 0.000 0.215 302 A C 2.577 180.182 177.584 0.036 0.000 1.191 302 A CA 2.374 54.429 52.037 0.030 0.000 0.613 302 A CB -1.305 17.710 19.000 0.025 0.000 0.829 302 A HN 0.987 nan 8.150 nan 0.000 0.442 303 A N -0.113 122.723 122.820 0.026 0.000 1.892 303 A HA -0.257 4.876 4.320 1.356 0.000 0.218 303 A C 2.090 179.709 177.584 0.059 0.000 1.188 303 A CA 2.685 54.735 52.037 0.022 0.000 0.631 303 A CB -0.496 18.503 19.000 -0.001 0.000 0.822 303 A HN 0.466 nan 8.150 nan 0.000 0.447 304 K N -0.709 119.728 120.400 0.061 0.000 2.002 304 K HA -0.088 5.045 4.320 1.356 0.000 0.209 304 K C 1.722 178.395 176.600 0.121 0.000 1.048 304 K CA 1.322 57.669 56.287 0.098 0.000 0.930 304 K CB -0.658 31.882 32.500 0.067 0.000 0.714 304 K HN 0.250 nan 8.250 nan 0.000 0.438 305 L N 1.149 122.421 121.223 0.082 0.000 2.013 305 L HA -0.168 4.985 4.340 1.356 0.000 0.212 305 L C 2.317 179.241 176.870 0.091 0.000 1.073 305 L CA 1.980 56.866 54.840 0.076 0.000 0.753 305 L CB -1.021 41.073 42.059 0.058 0.000 0.890 305 L HN 0.519 nan 8.230 nan 0.000 0.432 306 I N -3.484 117.141 120.570 0.093 0.000 2.315 306 I HA -0.290 4.694 4.170 1.356 0.000 0.248 306 I C 2.516 178.678 176.117 0.075 0.000 1.117 306 I CA 1.440 62.798 61.300 0.097 0.000 1.404 306 I CB -0.762 37.285 38.000 0.079 0.000 1.071 306 I HN 0.201 nan 8.210 nan 0.000 0.419 307 Y N 2.226 122.521 120.300 -0.008 0.000 2.224 307 Y HA -0.226 5.137 4.550 1.355 0.000 0.289 307 Y C 2.043 178.002 175.900 0.097 0.000 1.146 307 Y CA 1.936 60.047 58.100 0.018 0.000 1.182 307 Y CB -0.380 38.074 38.460 -0.010 0.000 0.983 307 Y HN 0.271 nan 8.280 nan 0.000 0.524 308 D N -1.040 119.400 120.400 0.067 0.000 2.097 308 D HA -0.179 5.275 4.640 1.356 0.000 0.197 308 D C 2.398 178.656 176.300 -0.069 0.000 0.984 308 D CA 1.543 55.539 54.000 -0.006 0.000 0.826 308 D CB -0.595 40.245 40.800 0.066 0.000 0.973 308 D HN 0.322 nan 8.370 nan 0.000 0.460 309 S N -0.412 115.277 115.700 -0.018 0.000 2.370 309 S HA -0.180 5.104 4.470 1.356 0.000 0.226 309 S C 1.755 176.240 174.600 -0.193 0.000 1.033 309 S CA 1.269 59.482 58.200 0.022 0.000 1.011 309 S CB -0.369 62.954 63.200 0.205 0.000 0.852 309 S HN 0.431 nan 8.310 nan 0.000 0.457 310 W N 2.385 123.225 121.300 -0.767 0.000 2.354 310 W HA -0.115 5.358 4.660 1.355 0.000 0.315 310 W C 2.513 178.717 176.519 -0.525 0.000 1.206 310 W CA 2.076 58.783 57.345 -1.064 0.000 1.290 310 W CB -0.849 28.114 29.460 -0.829 0.000 1.152 310 W HN 0.401 nan 8.180 nan 0.000 0.489 311 S N -0.538 114.886 115.700 -0.461 0.000 2.603 311 S HA 0.005 5.289 4.470 1.356 0.000 0.229 311 S C 1.320 175.686 174.600 -0.391 0.000 0.972 311 S CA 1.014 58.865 58.200 -0.581 0.000 0.935 311 S CB -0.254 62.684 63.200 -0.436 0.000 0.769 311 S HN 0.189 nan 8.310 nan 0.000 0.536 312 S N 0.668 116.188 115.700 -0.299 0.000 2.696 312 S HA 0.738 6.022 4.470 1.356 0.000 0.172 312 S C 0.935 175.435 174.600 -0.166 0.000 0.767 312 S CA 0.162 58.258 58.200 -0.173 0.000 0.856 312 S CB 0.040 63.188 63.200 -0.087 0.000 0.782 312 S HN 0.986 nan 8.310 nan 0.000 0.582 313 G N 0.000 108.750 108.800 -0.084 0.000 5.446 313 G HA2 0.000 4.774 3.960 1.356 0.000 0.244 313 G HA3 0.000 4.774 3.960 1.356 0.000 0.244 313 G CA 0.000 45.076 45.100 -0.040 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925