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_B DATA FIRST_RESID 3 DATA SEQUENCE RVPAFLSAAE VEEHLRSSSL LIPPLETALA NFSSGPEGGV MQPVRTVVPV DATA SEQUENCE TKHRGYLGVM PAYSAAEDAL TTKLVTFYED RGITSVVPSH QATVLLFEPS DATA SEQUENCE NGTLLAVMDG NVITAKRTAA VSAIATKFLK PPSSEVLCIL GAGVQAYSHY DATA SEQUENCE EIFTEQFSFK EVRIWNRTKE NAEKFADTVQ GEVRVCSSVQ EAVAGADVII DATA SEQUENCE TVTLATEPIL FGEWVKPGAH INAVGASRPD WRELDDELMK EAVLYVDSQE DATA SEQUENCE AALKESGDVL LSGAEIFAEL GEVIKGVKPA HCEKTTVFKS LGMAVEDTVA DATA SEQUENCE AKLIYDSWSS G 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 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.334 176.300 0.057 0.000 0.893 3 R CA 0.000 56.134 56.100 0.056 0.000 0.921 3 R CB 0.000 30.331 30.300 0.052 0.000 0.687 4 V N 0.520 120.477 119.914 0.071 0.000 2.735 4 V HA 0.772 4.892 4.120 -0.000 0.000 0.310 4 V C -2.474 173.673 176.094 0.090 0.000 1.061 4 V CA -2.250 60.099 62.300 0.081 0.000 0.913 4 V CB 1.913 33.792 31.823 0.093 0.000 1.005 4 V HN 0.467 nan 8.190 nan 0.000 0.428 5 P HA 0.449 nan 4.420 nan 0.000 0.268 5 P C -0.214 177.136 177.300 0.083 0.000 1.205 5 P CA 0.266 63.362 63.100 -0.006 0.000 0.771 5 P CB 0.596 32.221 31.700 -0.125 0.000 0.858 6 A N 2.572 125.377 122.820 -0.025 0.000 2.340 6 A HA 0.531 4.851 4.320 -0.000 0.000 0.268 6 A C -0.750 176.762 177.584 -0.121 0.000 1.100 6 A CA -0.174 51.865 52.037 0.004 0.000 0.803 6 A CB -0.141 18.744 19.000 -0.191 0.000 1.043 6 A HN 0.408 nan 8.150 nan 0.000 0.488 7 F N 1.068 120.929 119.950 -0.149 0.000 2.426 7 F HA 0.495 5.022 4.527 -0.001 0.000 0.348 7 F C -0.431 175.269 175.800 -0.167 0.000 1.124 7 F CA -0.564 57.352 58.000 -0.139 0.000 1.008 7 F CB 1.844 40.807 39.000 -0.062 0.000 1.139 7 F HN 0.225 nan 8.300 nan 0.000 0.452 8 L N 3.680 124.829 121.223 -0.124 0.000 2.276 8 L HA 0.405 4.745 4.340 -0.000 0.000 0.286 8 L C 0.348 177.223 176.870 0.007 0.000 1.024 8 L CA -0.450 54.320 54.840 -0.118 0.000 0.826 8 L CB 1.130 43.030 42.059 -0.266 0.000 1.211 8 L HN 0.644 nan 8.230 nan 0.000 0.422 9 S N 1.883 117.626 115.700 0.073 0.000 2.596 9 S HA 0.388 4.858 4.470 -0.000 0.000 0.260 9 S C 1.458 176.101 174.600 0.071 0.000 1.336 9 S CA -0.046 58.204 58.200 0.083 0.000 0.993 9 S CB 0.946 64.200 63.200 0.091 0.000 0.923 9 S HN 0.682 nan 8.310 nan 0.000 0.567 10 A N 1.516 124.376 122.820 0.066 0.000 1.940 10 A HA 0.106 4.426 4.320 -0.000 0.000 0.219 10 A C 2.386 180.010 177.584 0.067 0.000 1.176 10 A CA 1.850 53.923 52.037 0.061 0.000 0.631 10 A CB -1.667 17.366 19.000 0.055 0.000 0.814 10 A HN 1.333 nan 8.150 nan 0.000 0.446 11 A N -0.366 122.495 122.820 0.068 0.000 1.930 11 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 11 A C 1.920 179.557 177.584 0.089 0.000 1.175 11 A CA 1.508 53.585 52.037 0.066 0.000 0.627 11 A CB -0.456 18.579 19.000 0.058 0.000 0.815 11 A HN 0.622 nan 8.150 nan 0.000 0.443 12 E N -0.309 119.967 120.200 0.127 0.000 2.204 12 E HA -0.089 4.261 4.350 -0.000 0.000 0.194 12 E C 1.937 178.702 176.600 0.275 0.000 0.989 12 E CA 1.118 57.646 56.400 0.215 0.000 0.824 12 E CB -0.142 29.710 29.700 0.254 0.000 0.756 12 E HN 0.467 nan 8.360 nan 0.000 0.477 13 V N 1.479 121.495 119.914 0.170 0.000 2.283 13 V HA -0.182 3.937 4.120 -0.000 0.000 0.243 13 V C 2.088 178.262 176.094 0.133 0.000 1.039 13 V CA 1.363 63.757 62.300 0.157 0.000 1.016 13 V CB -0.403 31.473 31.823 0.087 0.000 0.650 13 V HN 0.162 nan 8.190 nan 0.000 0.449 14 E N 0.145 120.399 120.200 0.089 0.000 2.339 14 E HA -0.289 4.061 4.350 -0.000 0.000 0.201 14 E C 2.123 178.748 176.600 0.040 0.000 1.015 14 E CA 1.633 58.070 56.400 0.061 0.000 0.841 14 E CB -0.001 29.727 29.700 0.046 0.000 0.754 14 E HN 0.831 nan 8.360 nan 0.000 0.508 15 E N -0.662 119.555 120.200 0.029 0.000 2.364 15 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 15 E C 1.314 177.800 176.600 -0.190 0.000 0.990 15 E CA 0.192 56.539 56.400 -0.088 0.000 0.886 15 E CB 0.238 29.855 29.700 -0.139 0.000 0.866 15 E HN 0.275 nan 8.360 nan 0.000 0.493 16 H N -0.462 118.654 119.070 0.077 0.000 2.586 16 H HA 0.156 4.712 4.556 0.000 0.000 0.273 16 H C 1.170 176.536 175.328 0.063 0.000 0.997 16 H CA 0.179 56.274 56.048 0.079 0.000 1.177 16 H CB 1.270 31.105 29.762 0.121 0.000 1.471 16 H HN 0.224 nan 8.280 nan 0.000 0.538 17 L N -0.577 120.726 121.223 0.132 0.000 2.586 17 L HA 0.162 4.502 4.340 -0.000 0.000 0.204 17 L C 1.801 178.706 176.870 0.059 0.000 1.053 17 L CA 0.567 55.464 54.840 0.095 0.000 0.856 17 L CB 0.496 42.609 42.059 0.090 0.000 1.192 17 L HN -0.077 nan 8.230 nan 0.000 0.484 18 R N -0.382 120.145 120.500 0.046 0.000 2.991 18 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 18 R C 0.024 176.340 176.300 0.027 0.000 0.788 18 R CA 1.412 57.527 56.100 0.026 0.000 1.764 18 R CB -1.966 28.343 30.300 0.013 0.000 1.289 18 R HN 0.464 nan 8.270 nan 0.000 0.583 19 S N -1.495 114.223 115.700 0.030 0.000 2.566 19 S HA 0.531 5.001 4.470 -0.000 0.000 0.273 19 S C 0.532 175.148 174.600 0.027 0.000 1.157 19 S CA 0.248 58.463 58.200 0.025 0.000 0.938 19 S CB 1.678 64.885 63.200 0.012 0.000 1.087 19 S HN 0.381 nan 8.310 nan 0.000 0.474 20 S N 2.483 118.200 115.700 0.029 0.000 2.501 20 S HA -0.022 4.448 4.470 -0.000 0.000 0.220 20 S C 1.789 176.394 174.600 0.008 0.000 0.997 20 S CA 0.784 59.001 58.200 0.028 0.000 0.919 20 S CB -0.362 62.862 63.200 0.041 0.000 0.778 20 S HN 0.896 nan 8.310 nan 0.000 0.523 21 S N 2.342 118.038 115.700 -0.008 0.000 2.447 21 S HA 0.131 4.601 4.470 -0.000 0.000 0.233 21 S C 1.638 176.219 174.600 -0.032 0.000 1.006 21 S CA 0.444 58.620 58.200 -0.039 0.000 0.957 21 S CB -0.808 62.355 63.200 -0.062 0.000 0.773 21 S HN 0.496 nan 8.310 nan 0.000 0.507 22 L N 0.437 121.653 121.223 -0.012 0.000 2.395 22 L HA 0.179 4.519 4.340 -0.000 0.000 0.218 22 L C 2.112 178.985 176.870 0.004 0.000 1.130 22 L CA 0.513 55.350 54.840 -0.005 0.000 0.826 22 L CB -0.422 41.641 42.059 0.006 0.000 0.941 22 L HN 0.324 nan 8.230 nan 0.000 0.451 23 L N -0.746 120.483 121.223 0.009 0.000 2.313 23 L HA -0.108 4.232 4.340 -0.000 0.000 0.214 23 L C 2.364 179.241 176.870 0.011 0.000 1.119 23 L CA 0.575 55.425 54.840 0.017 0.000 0.809 23 L CB -0.230 41.843 42.059 0.025 0.000 0.933 23 L HN 0.218 nan 8.230 nan 0.000 0.449 24 I N 0.618 121.187 120.570 -0.001 0.000 2.113 24 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 24 I C -0.245 175.877 176.117 0.008 0.000 1.064 24 I CA 1.987 63.285 61.300 -0.003 0.000 1.320 24 I CB -1.472 36.510 38.000 -0.030 0.000 1.028 24 I HN 0.231 nan 8.210 nan 0.000 0.406 25 P HA -0.116 nan 4.420 nan 0.000 0.213 25 P C -1.262 176.049 177.300 0.018 0.000 1.170 25 P CA 1.929 65.036 63.100 0.012 0.000 0.893 25 P CB -1.247 30.456 31.700 0.005 0.000 0.784 26 P HA -0.121 nan 4.420 nan 0.000 0.219 26 P C 1.622 178.935 177.300 0.021 0.000 1.146 26 P CA 1.375 64.487 63.100 0.020 0.000 0.808 26 P CB -0.380 31.333 31.700 0.022 0.000 0.779 27 L N -0.238 120.998 121.223 0.021 0.000 2.109 27 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 27 L C 2.702 179.585 176.870 0.022 0.000 1.086 27 L CA 1.348 56.201 54.840 0.022 0.000 0.760 27 L CB -0.758 41.316 42.059 0.024 0.000 0.910 27 L HN -0.030 nan 8.230 nan 0.000 0.437 28 E N -0.546 119.668 120.200 0.023 0.000 2.110 28 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 28 E C 2.038 178.650 176.600 0.021 0.000 0.988 28 E CA 1.704 58.116 56.400 0.020 0.000 0.804 28 E CB -0.082 29.647 29.700 0.048 0.000 0.745 28 E HN 0.448 nan 8.360 nan 0.000 0.458 29 T N 0.979 115.548 114.554 0.025 0.000 2.737 29 T HA -0.147 4.203 4.350 -0.000 0.000 0.265 29 T C 2.038 176.758 174.700 0.032 0.000 1.038 29 T CA 1.283 63.398 62.100 0.025 0.000 1.144 29 T CB -0.250 68.631 68.868 0.020 0.000 0.866 29 T HN 0.254 nan 8.240 nan 0.000 0.434 30 A N 1.307 124.147 122.820 0.034 0.000 1.883 30 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 30 A C 2.320 179.960 177.584 0.092 0.000 1.186 30 A CA 1.357 53.424 52.037 0.049 0.000 0.624 30 A CB -0.963 18.056 19.000 0.031 0.000 0.822 30 A HN 0.477 nan 8.150 nan 0.000 0.444 31 L N -0.874 120.395 121.223 0.076 0.000 2.046 31 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 31 L C 3.096 180.049 176.870 0.139 0.000 1.077 31 L CA 1.136 56.046 54.840 0.116 0.000 0.747 31 L CB -0.560 41.531 42.059 0.053 0.000 0.896 31 L HN 0.453 nan 8.230 nan 0.000 0.432 32 A N 0.171 123.030 122.820 0.065 0.000 1.873 32 A HA -0.218 4.102 4.320 -0.000 0.000 0.215 32 A C 2.031 179.641 177.584 0.044 0.000 1.186 32 A CA 2.030 54.090 52.037 0.038 0.000 0.616 32 A CB -0.790 18.219 19.000 0.015 0.000 0.823 32 A HN 0.499 nan 8.150 nan 0.000 0.442 33 N N -1.456 117.277 118.700 0.056 0.000 2.120 33 N HA -0.149 4.591 4.740 -0.000 0.000 0.188 33 N C 1.570 177.113 175.510 0.055 0.000 1.024 33 N CA 1.430 54.504 53.050 0.040 0.000 0.852 33 N CB -0.279 38.230 38.487 0.036 0.000 1.003 33 N HN 0.567 nan 8.380 nan 0.000 0.424 34 F N 1.502 121.445 119.950 -0.011 0.000 2.171 34 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 34 F C 1.900 177.699 175.800 -0.001 0.000 1.090 34 F CA 1.050 59.048 58.000 -0.004 0.000 1.293 34 F CB 0.027 39.031 39.000 0.007 0.000 1.013 34 F HN -0.108 nan 8.300 nan 0.000 0.486 35 S N -1.210 114.407 115.700 -0.137 0.000 2.593 35 S HA -0.026 4.444 4.470 -0.000 0.000 0.217 35 S C 1.472 175.971 174.600 -0.168 0.000 0.966 35 S CA 0.637 58.704 58.200 -0.221 0.000 0.914 35 S CB -0.007 63.188 63.200 -0.008 0.000 0.776 35 S HN 0.338 nan 8.310 nan 0.000 0.523 36 S N 1.386 117.011 115.700 -0.125 0.000 2.618 36 S HA 0.467 4.937 4.470 -0.000 0.000 0.242 36 S C 1.110 175.647 174.600 -0.106 0.000 0.972 36 S CA 0.251 58.398 58.200 -0.088 0.000 1.004 36 S CB -1.048 62.125 63.200 -0.046 0.000 0.778 36 S HN 0.678 nan 8.310 nan 0.000 0.459 37 G N 2.067 110.765 108.800 -0.170 0.000 2.598 37 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.269 37 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.269 37 G C -1.608 173.228 174.900 -0.106 0.000 1.289 37 G CA -0.099 44.909 45.100 -0.153 0.000 0.926 37 G HN 0.390 nan 8.290 nan 0.000 0.567 38 P HA -0.020 nan 4.420 nan 0.000 0.216 38 P C 1.553 178.839 177.300 -0.024 0.000 1.150 38 P CA 2.013 65.091 63.100 -0.037 0.000 0.843 38 P CB -0.145 31.539 31.700 -0.027 0.000 0.787 39 E N -0.820 119.363 120.200 -0.029 0.000 2.265 39 E HA -0.085 4.264 4.350 -0.000 0.000 0.196 39 E C 2.200 178.789 176.600 -0.019 0.000 0.996 39 E CA 1.310 57.699 56.400 -0.019 0.000 0.832 39 E CB -1.486 28.202 29.700 -0.020 0.000 0.756 39 E HN 0.260 nan 8.360 nan 0.000 0.491 40 G N -0.012 108.770 108.800 -0.030 0.000 2.470 40 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.220 40 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.220 40 G C 1.324 176.213 174.900 -0.018 0.000 1.121 40 G CA 0.590 45.676 45.100 -0.023 0.000 0.766 40 G HN 0.501 nan 8.290 nan 0.000 0.553 41 G N -1.596 107.194 108.800 -0.016 0.000 2.179 41 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.260 41 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.260 41 G C 0.467 175.337 174.900 -0.050 0.000 0.977 41 G CA 0.712 45.797 45.100 -0.025 0.000 0.641 41 G HN 1.519 nan 8.290 nan 0.000 0.533 42 V N 0.840 120.750 119.914 -0.008 0.000 2.370 42 V HA 0.802 4.922 4.120 -0.000 0.000 0.279 42 V C 0.276 176.424 176.094 0.091 0.000 1.029 42 V CA -1.003 61.312 62.300 0.024 0.000 0.870 42 V CB 1.403 33.285 31.823 0.098 0.000 0.984 42 V HN 0.233 nan 8.190 nan 0.000 0.451 43 M N 6.630 126.299 119.600 0.115 0.000 2.152 43 M HA 0.441 4.921 4.480 -0.000 0.000 0.354 43 M C -0.546 175.843 176.300 0.147 0.000 1.173 43 M CA 0.214 55.600 55.300 0.143 0.000 1.110 43 M CB 0.283 33.000 32.600 0.195 0.000 1.366 43 M HN 0.920 nan 8.290 nan 0.000 0.415 44 Q N 5.811 125.715 119.800 0.173 0.000 2.394 44 Q HA 0.517 4.857 4.340 -0.000 0.000 0.261 44 Q C -2.475 173.616 176.000 0.151 0.000 1.023 44 Q CA -1.508 54.393 55.803 0.164 0.000 0.720 44 Q CB 1.709 30.568 28.738 0.200 0.000 1.241 44 Q HN 0.361 nan 8.270 nan 0.000 0.483 45 P HA 0.117 nan 4.420 nan 0.000 0.276 45 P C -0.685 176.653 177.300 0.063 0.000 1.244 45 P CA -0.536 62.607 63.100 0.071 0.000 0.801 45 P CB 0.827 32.553 31.700 0.042 0.000 1.006 46 V N 2.481 122.428 119.914 0.056 0.000 2.763 46 V HA -0.016 4.104 4.120 -0.000 0.000 0.306 46 V C 1.408 177.513 176.094 0.018 0.000 1.059 46 V CA -0.004 62.318 62.300 0.037 0.000 1.138 46 V CB -0.160 31.681 31.823 0.031 0.000 0.940 46 V HN 0.515 nan 8.190 nan 0.000 0.489 47 R N 2.348 122.852 120.500 0.006 0.000 2.619 47 R HA 0.044 4.384 4.340 -0.000 0.000 0.268 47 R C 0.048 176.352 176.300 0.008 0.000 0.990 47 R CA 0.443 56.547 56.100 0.006 0.000 1.092 47 R CB 0.368 30.667 30.300 -0.003 0.000 0.935 47 R HN 0.955 nan 8.270 nan 0.000 0.415 48 T N -0.029 114.534 114.554 0.014 0.000 2.823 48 T HA 0.510 4.859 4.350 -0.000 0.000 0.279 48 T C -0.303 174.409 174.700 0.020 0.000 0.998 48 T CA -0.910 61.197 62.100 0.011 0.000 0.994 48 T CB 1.949 70.822 68.868 0.008 0.000 0.960 48 T HN 0.206 nan 8.240 nan 0.000 0.448 49 V N 2.974 122.898 119.914 0.016 0.000 2.540 49 V HA 0.502 4.622 4.120 -0.000 0.000 0.302 49 V C -0.362 175.740 176.094 0.012 0.000 1.035 49 V CA -0.875 61.443 62.300 0.030 0.000 0.873 49 V CB 2.030 33.879 31.823 0.044 0.000 0.992 49 V HN 0.885 nan 8.190 nan 0.000 0.428 50 V N 7.028 126.940 119.914 -0.004 0.000 2.311 50 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 50 V C -2.434 173.601 176.094 -0.097 0.000 1.022 50 V CA -1.865 60.412 62.300 -0.039 0.000 0.830 50 V CB 1.575 33.375 31.823 -0.038 0.000 1.012 50 V HN 0.741 nan 8.190 nan 0.000 0.452 51 P HA 0.120 nan 4.420 nan 0.000 0.276 51 P C -0.282 176.828 177.300 -0.317 0.000 1.253 51 P CA 0.064 62.972 63.100 -0.319 0.000 0.766 51 P CB 1.162 32.721 31.700 -0.234 0.000 0.845 52 V N 4.950 124.618 119.914 -0.411 0.000 2.154 52 V HA 0.015 4.135 4.120 -0.000 0.000 0.265 52 V C 1.236 177.169 176.094 -0.267 0.000 1.293 52 V CA 0.413 62.573 62.300 -0.233 0.000 1.205 52 V CB -0.972 30.794 31.823 -0.094 0.000 1.306 52 V HN 0.579 nan 8.190 nan 0.000 0.479 53 T N 2.597 116.990 114.554 -0.268 0.000 2.714 53 T HA -0.267 4.083 4.350 -0.000 0.000 0.268 53 T C 1.773 176.351 174.700 -0.203 0.000 1.036 53 T CA 2.207 64.171 62.100 -0.227 0.000 1.148 53 T CB -0.095 68.676 68.868 -0.163 0.000 0.856 53 T HN 0.645 nan 8.240 nan 0.000 0.462 54 K N -0.176 120.047 120.400 -0.296 0.000 2.439 54 K HA -0.085 4.235 4.320 -0.000 0.000 0.197 54 K C 1.023 177.353 176.600 -0.450 0.000 1.041 54 K CA 0.848 56.898 56.287 -0.394 0.000 0.970 54 K CB 0.108 32.295 32.500 -0.520 0.000 0.773 54 K HN 0.480 nan 8.250 nan 0.000 0.479 55 H N -0.228 118.852 119.070 0.018 0.000 2.923 55 H HA 0.224 4.780 4.556 -0.000 0.000 0.268 55 H C -0.360 175.068 175.328 0.167 0.000 1.148 55 H CA -0.143 55.965 56.048 0.099 0.000 1.146 55 H CB 0.571 30.446 29.762 0.189 0.000 1.607 55 H HN 0.081 nan 8.280 nan 0.000 0.566 56 R N 0.689 121.236 120.500 0.079 0.000 3.333 56 R HA -0.133 4.207 4.340 -0.000 0.000 0.256 56 R C 0.383 176.681 176.300 -0.003 0.000 1.010 56 R CA 0.736 56.853 56.100 0.027 0.000 0.680 56 R CB -1.637 28.740 30.300 0.128 0.000 1.102 56 R HN 0.462 nan 8.270 nan 0.000 0.440 57 G N -0.725 107.845 108.800 -0.383 0.000 3.015 57 G HA2 0.736 4.696 3.960 -0.000 0.000 0.281 57 G HA3 0.736 4.696 3.960 -0.000 0.000 0.281 57 G C -1.536 172.638 174.900 -1.210 0.000 1.386 57 G CA -0.679 43.842 45.100 -0.964 0.000 0.959 57 G HN 0.113 nan 8.290 nan 0.000 0.522 58 Y N -1.353 118.334 120.300 -1.022 0.000 2.513 58 Y HA 0.545 5.095 4.550 0.000 0.000 0.340 58 Y C -0.749 174.804 175.900 -0.577 0.000 1.055 58 Y CA -0.942 56.684 58.100 -0.789 0.000 1.020 58 Y CB 2.429 40.223 38.460 -1.111 0.000 1.301 58 Y HN 0.510 nan 8.280 nan 0.000 0.453 59 L N 2.658 123.785 121.223 -0.160 0.000 2.305 59 L HA 0.942 5.282 4.340 -0.000 0.000 0.284 59 L C -0.238 176.646 176.870 0.024 0.000 1.013 59 L CA -0.302 54.506 54.840 -0.054 0.000 0.819 59 L CB 1.041 43.077 42.059 -0.039 0.000 1.227 59 L HN 0.722 nan 8.230 nan 0.000 0.417 60 G N 4.644 113.496 108.800 0.086 0.000 2.416 60 G HA2 0.611 4.571 3.960 -0.000 0.000 0.324 60 G HA3 0.611 4.571 3.960 -0.000 0.000 0.324 60 G C -1.546 173.398 174.900 0.073 0.000 1.194 60 G CA -0.468 44.693 45.100 0.100 0.000 0.922 60 G HN 0.505 nan 8.290 nan 0.000 0.467 61 V N 3.185 123.129 119.914 0.052 0.000 2.448 61 V HA 0.499 4.619 4.120 -0.000 0.000 0.295 61 V C 0.013 176.129 176.094 0.038 0.000 1.025 61 V CA -0.476 61.851 62.300 0.045 0.000 0.859 61 V CB 1.549 33.393 31.823 0.035 0.000 0.988 61 V HN 0.800 nan 8.190 nan 0.000 0.431 62 M N 7.684 127.308 119.600 0.041 0.000 2.066 62 M HA 0.360 4.840 4.480 -0.000 0.000 0.264 62 M C -2.875 173.448 176.300 0.038 0.000 0.886 62 M CA -1.331 53.987 55.300 0.031 0.000 0.810 62 M CB 1.865 34.479 32.600 0.025 0.000 1.451 62 M HN 0.357 nan 8.290 nan 0.000 0.373 63 P HA 0.698 nan 4.420 nan 0.000 0.286 63 P C -1.166 176.164 177.300 0.050 0.000 1.261 63 P CA -0.280 62.845 63.100 0.042 0.000 0.821 63 P CB 2.019 33.728 31.700 0.015 0.000 1.013 64 A N 2.324 125.187 122.820 0.072 0.000 2.594 64 A HA 0.562 4.882 4.320 -0.000 0.000 0.296 64 A C -2.254 175.424 177.584 0.157 0.000 1.061 64 A CA -0.569 51.525 52.037 0.095 0.000 0.689 64 A CB 1.174 20.210 19.000 0.060 0.000 1.280 64 A HN 0.581 nan 8.150 nan 0.000 0.406 65 Y N 1.222 121.538 120.300 0.027 0.000 2.391 65 Y HA 0.682 5.233 4.550 0.001 0.000 0.341 65 Y C -0.176 175.748 175.900 0.040 0.000 0.965 65 Y CA -0.335 57.780 58.100 0.025 0.000 1.067 65 Y CB 1.980 40.445 38.460 0.007 0.000 1.199 65 Y HN 0.783 nan 8.280 nan 0.000 0.450 66 S N 4.659 119.920 115.700 -0.732 0.000 2.707 66 S HA 0.577 5.047 4.470 -0.000 0.000 0.312 66 S C 0.412 174.519 174.600 -0.822 0.000 1.116 66 S CA 0.063 57.920 58.200 -0.572 0.000 1.078 66 S CB 0.945 64.009 63.200 -0.226 0.000 0.997 66 S HN 1.000 nan 8.310 nan 0.000 0.477 67 A N 5.048 127.434 122.820 -0.724 0.000 1.902 67 A HA 0.160 4.479 4.320 -0.000 0.000 0.217 67 A C 2.362 179.852 177.584 -0.157 0.000 1.181 67 A CA 1.851 53.662 52.037 -0.376 0.000 0.623 67 A CB -1.311 17.629 19.000 -0.101 0.000 0.818 67 A HN 1.238 nan 8.150 nan 0.000 0.443 68 A N 0.826 123.573 122.820 -0.122 0.000 1.881 68 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 68 A C 1.751 179.311 177.584 -0.039 0.000 1.215 68 A CA 2.115 54.119 52.037 -0.056 0.000 0.648 68 A CB -0.559 18.416 19.000 -0.041 0.000 0.832 68 A HN 0.658 nan 8.150 nan 0.000 0.455 69 E N -0.482 119.685 120.200 -0.055 0.000 2.465 69 E HA 0.121 4.471 4.350 -0.000 0.000 0.195 69 E C -0.379 176.218 176.600 -0.006 0.000 1.028 69 E CA 0.380 56.770 56.400 -0.017 0.000 0.899 69 E CB -0.611 29.087 29.700 -0.004 0.000 1.032 69 E HN 0.471 nan 8.360 nan 0.000 0.468 70 D N 1.123 121.498 120.400 -0.041 0.000 2.890 70 D HA -0.195 4.445 4.640 -0.000 0.000 0.226 70 D C -1.130 175.232 176.300 0.104 0.000 1.207 70 D CA 0.988 55.014 54.000 0.043 0.000 0.764 70 D CB -0.994 39.876 40.800 0.116 0.000 0.948 70 D HN 0.446 nan 8.370 nan 0.000 0.404 71 A N 2.318 125.158 122.820 0.035 0.000 2.371 71 A HA 0.729 5.049 4.320 -0.000 0.000 0.311 71 A C -0.820 176.891 177.584 0.212 0.000 1.068 71 A CA -0.728 51.372 52.037 0.105 0.000 0.744 71 A CB 1.649 20.676 19.000 0.045 0.000 1.239 71 A HN 0.383 nan 8.150 nan 0.000 0.435 72 L N 3.422 124.799 121.223 0.258 0.000 2.377 72 L HA 0.636 4.976 4.340 -0.000 0.000 0.270 72 L C -0.124 176.916 176.870 0.283 0.000 0.991 72 L CA -0.090 54.929 54.840 0.299 0.000 0.851 72 L CB 1.623 43.823 42.059 0.235 0.000 1.218 72 L HN 1.057 nan 8.230 nan 0.000 0.420 73 T N -0.480 114.211 114.554 0.229 0.000 2.804 73 T HA 0.721 5.071 4.350 -0.000 0.000 0.290 73 T C -0.517 174.313 174.700 0.217 0.000 1.099 73 T CA -0.702 61.543 62.100 0.242 0.000 1.011 73 T CB 2.408 71.337 68.868 0.102 0.000 1.291 73 T HN 0.340 nan 8.240 nan 0.000 0.523 74 T N 0.842 115.518 114.554 0.203 0.000 3.295 74 T HA 0.477 4.827 4.350 -0.000 0.000 0.331 74 T C -1.340 173.416 174.700 0.093 0.000 1.142 74 T CA -0.814 61.373 62.100 0.146 0.000 1.078 74 T CB 1.714 70.693 68.868 0.185 0.000 1.150 74 T HN 0.868 nan 8.240 nan 0.000 0.465 75 K N 3.061 123.500 120.400 0.064 0.000 2.182 75 K HA 0.720 5.040 4.320 -0.000 0.000 0.262 75 K C -1.357 175.277 176.600 0.057 0.000 0.957 75 K CA -0.831 55.486 56.287 0.049 0.000 0.842 75 K CB 0.665 33.191 32.500 0.044 0.000 1.099 75 K HN 0.330 nan 8.250 nan 0.000 0.438 76 L N 4.776 126.033 121.223 0.057 0.000 2.325 76 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 76 L C -0.681 176.238 176.870 0.083 0.000 1.004 76 L CA -0.821 54.058 54.840 0.065 0.000 0.823 76 L CB 1.561 43.654 42.059 0.058 0.000 1.236 76 L HN 0.411 nan 8.230 nan 0.000 0.415 77 V N -0.604 119.373 119.914 0.104 0.000 2.769 77 V HA 1.006 5.126 4.120 -0.000 0.000 0.312 77 V C -0.231 175.960 176.094 0.161 0.000 1.061 77 V CA -0.471 61.916 62.300 0.145 0.000 0.931 77 V CB 1.966 33.893 31.823 0.174 0.000 1.010 77 V HN 0.793 nan 8.190 nan 0.000 0.433 78 T N 1.702 116.359 114.554 0.171 0.000 2.879 78 T HA 0.830 5.180 4.350 -0.000 0.000 0.290 78 T C -0.940 173.844 174.700 0.140 0.000 0.993 78 T CA -0.368 61.790 62.100 0.097 0.000 0.975 78 T CB 1.238 70.175 68.868 0.116 0.000 0.981 78 T HN 1.525 nan 8.240 nan 0.000 0.439 79 F N 0.153 119.977 119.950 -0.209 0.000 2.578 79 F HA 0.833 5.360 4.527 0.000 0.000 0.311 79 F C -1.969 173.754 175.800 -0.128 0.000 1.094 79 F CA -2.043 55.794 58.000 -0.271 0.000 0.923 79 F CB 1.112 39.673 39.000 -0.732 0.000 1.230 79 F HN 0.524 nan 8.300 nan 0.000 0.450 80 Y N 0.916 121.310 120.300 0.155 0.000 2.409 80 Y HA 0.398 4.948 4.550 -0.000 0.000 0.343 80 Y C 0.163 176.213 175.900 0.250 0.000 0.973 80 Y CA -0.991 57.201 58.100 0.153 0.000 1.064 80 Y CB 1.779 40.293 38.460 0.089 0.000 1.207 80 Y HN 0.675 nan 8.280 nan 0.000 0.452 81 E N 1.353 121.801 120.200 0.413 0.000 2.442 81 E HA -0.074 4.276 4.350 -0.000 0.000 0.262 81 E C -0.902 175.814 176.600 0.195 0.000 1.004 81 E CA -0.015 56.581 56.400 0.328 0.000 0.928 81 E CB 0.450 30.345 29.700 0.326 0.000 0.937 81 E HN 0.514 nan 8.360 nan 0.000 0.446 82 D N 1.413 121.870 120.400 0.094 0.000 2.450 82 D HA -0.062 4.578 4.640 -0.000 0.000 0.247 82 D C 0.094 176.414 176.300 0.032 0.000 1.162 82 D CA 0.522 54.551 54.000 0.049 0.000 0.879 82 D CB 0.564 41.362 40.800 -0.004 0.000 1.163 82 D HN 0.273 nan 8.370 nan 0.000 0.472 83 R N 2.529 123.055 120.500 0.044 0.000 2.552 83 R HA 0.406 4.746 4.340 -0.000 0.000 0.314 83 R C 0.665 176.977 176.300 0.019 0.000 1.041 83 R CA -0.118 56.003 56.100 0.035 0.000 1.076 83 R CB 0.426 30.753 30.300 0.046 0.000 1.290 83 R HN 0.602 nan 8.270 nan 0.000 0.563 84 G N 0.704 109.511 108.800 0.010 0.000 2.479 84 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 84 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 84 G C 0.176 175.080 174.900 0.007 0.000 1.295 84 G CA -0.489 44.615 45.100 0.006 0.000 0.922 84 G HN 0.139 nan 8.290 nan 0.000 0.582 85 I N 0.083 120.655 120.570 0.003 0.000 2.252 85 I HA -0.062 4.107 4.170 -0.000 0.000 0.245 85 I C 2.840 178.955 176.117 -0.004 0.000 1.102 85 I CA 2.716 64.014 61.300 -0.004 0.000 1.385 85 I CB 0.011 38.007 38.000 -0.006 0.000 1.064 85 I HN 0.871 nan 8.210 nan 0.000 0.414 86 T N -2.003 112.551 114.554 0.000 0.000 3.067 86 T HA 0.099 4.449 4.350 -0.000 0.000 0.261 86 T C 0.949 175.653 174.700 0.006 0.000 1.110 86 T CA 0.535 62.636 62.100 0.001 0.000 1.113 86 T CB -0.410 68.459 68.868 0.001 0.000 0.917 86 T HN 0.571 nan 8.240 nan 0.000 0.499 87 S N -0.121 115.586 115.700 0.011 0.000 3.722 87 S HA -0.104 4.366 4.470 -0.000 0.000 0.687 87 S C -0.656 173.953 174.600 0.016 0.000 1.930 87 S CA 0.186 58.397 58.200 0.018 0.000 2.028 87 S CB -1.051 62.163 63.200 0.025 0.000 0.336 87 S HN 1.314 nan 8.310 nan 0.000 1.368 88 V N 1.671 121.597 119.914 0.020 0.000 2.716 88 V HA 0.521 4.641 4.120 -0.000 0.000 0.284 88 V C -0.255 175.852 176.094 0.020 0.000 1.129 88 V CA -0.532 61.779 62.300 0.018 0.000 0.926 88 V CB 1.094 32.921 31.823 0.008 0.000 1.051 88 V HN 0.926 nan 8.190 nan 0.000 0.458 89 V N 4.656 124.594 119.914 0.041 0.000 2.732 89 V HA 0.652 4.772 4.120 -0.000 0.000 0.310 89 V C -2.038 174.088 176.094 0.052 0.000 1.053 89 V CA -1.710 60.624 62.300 0.057 0.000 0.957 89 V CB 2.149 34.042 31.823 0.116 0.000 1.018 89 V HN 0.751 nan 8.190 nan 0.000 0.452 90 P HA 0.420 nan 4.420 nan 0.000 0.284 90 P C -0.359 177.041 177.300 0.166 0.000 1.253 90 P CA -0.086 63.031 63.100 0.029 0.000 0.800 90 P CB 0.900 32.514 31.700 -0.143 0.000 0.961 91 S N 0.500 116.303 115.700 0.172 0.000 2.634 91 S HA 0.161 4.631 4.470 -0.000 0.000 0.261 91 S C -0.077 174.718 174.600 0.325 0.000 1.271 91 S CA -0.365 57.985 58.200 0.251 0.000 0.985 91 S CB -0.076 63.240 63.200 0.192 0.000 0.968 91 S HN 0.425 nan 8.310 nan 0.000 0.568 92 H N 1.239 120.436 119.070 0.212 0.000 2.928 92 H HA 0.270 4.826 4.556 0.000 0.000 0.338 92 H C 0.078 175.513 175.328 0.179 0.000 1.047 92 H CA 0.690 56.873 56.048 0.224 0.000 1.435 92 H CB 0.232 30.088 29.762 0.156 0.000 1.428 92 H HN 0.271 nan 8.280 nan 0.000 0.590 93 Q N 1.178 121.133 119.800 0.259 0.000 2.323 93 Q HA 0.712 5.052 4.340 -0.000 0.000 0.271 93 Q C -1.510 174.588 176.000 0.163 0.000 1.048 93 Q CA -0.725 55.192 55.803 0.189 0.000 0.792 93 Q CB 1.977 30.813 28.738 0.164 0.000 1.280 93 Q HN 0.809 nan 8.270 nan 0.000 0.441 94 A N 1.840 124.739 122.820 0.132 0.000 2.498 94 A HA 0.911 5.231 4.320 -0.000 0.000 0.298 94 A C -1.169 176.457 177.584 0.071 0.000 1.075 94 A CA -0.517 51.583 52.037 0.105 0.000 0.714 94 A CB 2.211 21.276 19.000 0.108 0.000 1.299 94 A HN 0.535 nan 8.150 nan 0.000 0.407 95 T N 0.162 114.745 114.554 0.049 0.000 2.993 95 T HA 0.569 4.919 4.350 -0.000 0.000 0.312 95 T C -1.562 173.132 174.700 -0.009 0.000 1.115 95 T CA -0.318 61.789 62.100 0.012 0.000 1.027 95 T CB 1.039 69.912 68.868 0.009 0.000 1.116 95 T HN 0.940 nan 8.240 nan 0.000 0.464 96 V N 5.860 125.746 119.914 -0.046 0.000 2.513 96 V HA 0.585 4.705 4.120 -0.000 0.000 0.299 96 V C -0.216 175.793 176.094 -0.142 0.000 1.035 96 V CA -0.858 61.408 62.300 -0.057 0.000 0.889 96 V CB 1.607 33.405 31.823 -0.041 0.000 0.988 96 V HN 0.794 nan 8.190 nan 0.000 0.440 97 L N 5.236 126.376 121.223 -0.139 0.000 2.322 97 L HA 0.632 4.972 4.340 -0.000 0.000 0.281 97 L C -0.683 175.961 176.870 -0.376 0.000 1.014 97 L CA -0.523 54.115 54.840 -0.336 0.000 0.815 97 L CB 1.919 43.765 42.059 -0.356 0.000 1.247 97 L HN 0.491 nan 8.230 nan 0.000 0.421 98 L N 2.995 123.877 121.223 -0.568 0.000 2.333 98 L HA 0.603 4.942 4.340 -0.000 0.000 0.280 98 L C -1.235 175.272 176.870 -0.605 0.000 1.004 98 L CA -0.225 54.359 54.840 -0.427 0.000 0.820 98 L CB 1.418 43.228 42.059 -0.415 0.000 1.247 98 L HN 0.304 nan 8.230 nan 0.000 0.416 99 F N 1.954 121.815 119.950 -0.149 0.000 2.523 99 F HA 0.468 4.995 4.527 -0.000 0.000 0.329 99 F C 0.309 176.050 175.800 -0.098 0.000 1.061 99 F CA -0.871 57.057 58.000 -0.119 0.000 0.967 99 F CB 0.971 39.927 39.000 -0.075 0.000 1.218 99 F HN 0.319 nan 8.300 nan 0.000 0.480 100 E N 2.988 123.258 120.200 0.118 0.000 2.166 100 E HA 0.174 4.524 4.350 -0.000 0.000 0.279 100 E C -1.882 174.766 176.600 0.080 0.000 1.095 100 E CA -2.155 54.286 56.400 0.068 0.000 0.888 100 E CB 1.109 30.840 29.700 0.053 0.000 1.041 100 E HN 0.241 nan 8.360 nan 0.000 0.414 101 P HA -0.190 nan 4.420 nan 0.000 0.217 101 P C 1.202 178.483 177.300 -0.032 0.000 1.148 101 P CA 1.599 64.716 63.100 0.027 0.000 0.828 101 P CB 0.340 32.115 31.700 0.125 0.000 0.783 102 S N -2.521 113.182 115.700 0.006 0.000 2.421 102 S HA 0.030 4.500 4.470 -0.000 0.000 0.224 102 S C 1.927 176.522 174.600 -0.007 0.000 1.035 102 S CA 0.494 58.690 58.200 -0.006 0.000 0.953 102 S CB -0.911 62.299 63.200 0.016 0.000 0.810 102 S HN 0.006 nan 8.310 nan 0.000 0.497 103 N N 1.368 120.075 118.700 0.012 0.000 2.278 103 N HA 0.147 4.887 4.740 -0.000 0.000 0.181 103 N C 1.499 177.019 175.510 0.017 0.000 1.023 103 N CA 1.357 54.418 53.050 0.018 0.000 0.862 103 N CB -0.060 38.448 38.487 0.035 0.000 1.003 103 N HN 0.681 nan 8.380 nan 0.000 0.431 104 G N 0.209 109.030 108.800 0.035 0.000 2.176 104 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.232 104 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.232 104 G C 0.353 175.347 174.900 0.156 0.000 0.986 104 G CA 0.654 45.784 45.100 0.049 0.000 0.643 104 G HN 0.560 nan 8.290 nan 0.000 0.522 105 T N 0.667 115.289 114.554 0.114 0.000 2.928 105 T HA 0.395 4.745 4.350 -0.000 0.000 0.305 105 T C 0.769 175.520 174.700 0.085 0.000 1.035 105 T CA -0.204 61.954 62.100 0.098 0.000 1.145 105 T CB 0.623 69.521 68.868 0.050 0.000 0.963 105 T HN 0.719 nan 8.240 nan 0.000 0.545 106 L N 6.515 127.744 121.223 0.010 0.000 2.433 106 L HA 0.131 4.471 4.340 -0.000 0.000 0.284 106 L C 0.596 177.306 176.870 -0.266 0.000 1.120 106 L CA -0.636 54.035 54.840 -0.281 0.000 0.879 106 L CB 0.201 42.101 42.059 -0.265 0.000 1.232 106 L HN 0.782 nan 8.230 nan 0.000 0.454 107 L N 5.168 126.185 121.223 -0.343 0.000 2.095 107 L HA 0.210 4.550 4.340 -0.000 0.000 0.204 107 L C 0.852 177.517 176.870 -0.341 0.000 1.080 107 L CA 1.152 55.813 54.840 -0.299 0.000 0.759 107 L CB -0.618 41.171 42.059 -0.451 0.000 0.914 107 L HN 0.719 nan 8.230 nan 0.000 0.439 108 A N -1.751 120.769 122.820 -0.499 0.000 2.589 108 A HA 0.600 4.920 4.320 -0.000 0.000 0.296 108 A C -1.592 175.660 177.584 -0.554 0.000 1.062 108 A CA -0.409 51.337 52.037 -0.485 0.000 0.686 108 A CB 1.499 20.242 19.000 -0.427 0.000 1.282 108 A HN -0.185 nan 8.150 nan 0.000 0.404 109 V N 3.961 123.478 119.914 -0.662 0.000 2.409 109 V HA 0.863 4.983 4.120 -0.000 0.000 0.291 109 V C -0.469 175.313 176.094 -0.520 0.000 1.020 109 V CA -0.398 61.511 62.300 -0.651 0.000 0.848 109 V CB 1.115 32.362 31.823 -0.958 0.000 0.990 109 V HN 1.264 nan 8.190 nan 0.000 0.430 110 M N 3.518 122.934 119.600 -0.307 0.000 2.593 110 M HA 0.661 5.141 4.480 -0.000 0.000 0.290 110 M C -0.758 175.490 176.300 -0.087 0.000 1.244 110 M CA -0.709 54.478 55.300 -0.187 0.000 0.857 110 M CB 1.800 34.297 32.600 -0.171 0.000 1.738 110 M HN 0.613 nan 8.290 nan 0.000 0.461 111 D N 0.872 121.255 120.400 -0.029 0.000 2.472 111 D HA 0.305 4.945 4.640 -0.000 0.000 0.237 111 D C 0.908 177.216 176.300 0.015 0.000 1.141 111 D CA 1.312 55.320 54.000 0.014 0.000 0.875 111 D CB 1.047 41.870 40.800 0.038 0.000 1.192 111 D HN 0.812 nan 8.370 nan 0.000 0.450 112 G N 2.450 111.270 108.800 0.034 0.000 3.079 112 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.233 112 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.233 112 G C 1.074 176.012 174.900 0.064 0.000 1.062 112 G CA -0.146 44.979 45.100 0.042 0.000 0.809 112 G HN 0.570 nan 8.290 nan 0.000 0.535 113 N N 0.560 119.303 118.700 0.072 0.000 2.043 113 N HA -0.160 4.580 4.740 -0.000 0.000 0.193 113 N C 2.524 178.079 175.510 0.075 0.000 1.037 113 N CA 1.781 54.881 53.050 0.084 0.000 0.851 113 N CB -0.070 38.468 38.487 0.084 0.000 1.027 113 N HN 0.235 nan 8.380 nan 0.000 0.422 114 V N 0.100 120.053 119.914 0.066 0.000 2.427 114 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 114 V C 1.866 178.000 176.094 0.066 0.000 1.051 114 V CA 1.273 63.612 62.300 0.066 0.000 1.048 114 V CB -0.637 31.223 31.823 0.062 0.000 0.666 114 V HN 0.244 nan 8.190 nan 0.000 0.456 115 I N 1.137 121.743 120.570 0.060 0.000 2.163 115 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 115 I C 2.758 178.910 176.117 0.060 0.000 1.085 115 I CA 2.275 63.609 61.300 0.056 0.000 1.347 115 I CB -0.760 37.267 38.000 0.046 0.000 1.044 115 I HN 0.364 nan 8.210 nan 0.000 0.408 116 T N 0.821 115.414 114.554 0.065 0.000 2.708 116 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 116 T C 2.079 176.825 174.700 0.076 0.000 1.037 116 T CA 1.343 63.485 62.100 0.070 0.000 1.146 116 T CB -0.454 68.463 68.868 0.081 0.000 0.865 116 T HN 0.472 nan 8.240 nan 0.000 0.435 117 A N 1.828 124.697 122.820 0.081 0.000 1.859 117 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 117 A C 2.285 179.921 177.584 0.088 0.000 1.209 117 A CA 2.299 54.394 52.037 0.097 0.000 0.639 117 A CB -0.644 18.417 19.000 0.101 0.000 0.835 117 A HN 0.425 nan 8.150 nan 0.000 0.450 118 K N -1.069 119.375 120.400 0.074 0.000 2.103 118 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 118 K C 2.387 179.015 176.600 0.046 0.000 1.052 118 K CA 1.212 57.536 56.287 0.062 0.000 0.945 118 K CB -0.114 32.422 32.500 0.061 0.000 0.722 118 K HN 0.524 nan 8.250 nan 0.000 0.443 119 R N 0.278 120.809 120.500 0.052 0.000 2.115 119 R HA -0.061 4.279 4.340 -0.000 0.000 0.226 119 R C 1.172 177.508 176.300 0.059 0.000 1.100 119 R CA 1.766 57.895 56.100 0.050 0.000 0.980 119 R CB -0.384 29.945 30.300 0.049 0.000 0.875 119 R HN 0.076 nan 8.270 nan 0.000 0.445 120 T N 0.965 115.561 114.554 0.070 0.000 2.857 120 T HA 0.057 4.406 4.350 -0.000 0.000 0.266 120 T C 2.021 176.743 174.700 0.037 0.000 1.048 120 T CA 1.197 63.364 62.100 0.112 0.000 1.139 120 T CB -0.192 68.773 68.868 0.163 0.000 0.874 120 T HN 0.411 nan 8.240 nan 0.000 0.455 121 A N 1.655 124.388 122.820 -0.145 0.000 1.898 121 A HA 0.236 4.556 4.320 -0.000 0.000 0.216 121 A C 2.670 180.213 177.584 -0.068 0.000 1.181 121 A CA 1.672 53.433 52.037 -0.460 0.000 0.620 121 A CB -1.142 17.707 19.000 -0.252 0.000 0.819 121 A HN 0.496 nan 8.150 nan 0.000 0.442 122 A N -0.532 122.290 122.820 0.002 0.000 1.877 122 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 122 A C 2.216 179.832 177.584 0.053 0.000 1.186 122 A CA 1.844 53.898 52.037 0.028 0.000 0.620 122 A CB -0.975 18.039 19.000 0.023 0.000 0.822 122 A HN 0.402 nan 8.150 nan 0.000 0.443 123 V N -0.463 119.501 119.914 0.083 0.000 2.407 123 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 123 V C 2.765 178.938 176.094 0.131 0.000 1.055 123 V CA 2.234 64.596 62.300 0.104 0.000 1.049 123 V CB -0.636 31.291 31.823 0.173 0.000 0.662 123 V HN 0.557 nan 8.190 nan 0.000 0.455 124 S N -0.313 115.555 115.700 0.281 0.000 2.383 124 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 124 S C 2.206 177.027 174.600 0.369 0.000 1.026 124 S CA 1.306 59.785 58.200 0.465 0.000 0.981 124 S CB -0.322 63.325 63.200 0.746 0.000 0.818 124 S HN 0.649 nan 8.310 nan 0.000 0.472 125 A N 1.378 124.325 122.820 0.212 0.000 1.902 125 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 125 A C 2.006 179.623 177.584 0.056 0.000 1.181 125 A CA 1.203 53.209 52.037 -0.053 0.000 0.623 125 A CB -0.679 18.244 19.000 -0.128 0.000 0.818 125 A HN 0.518 nan 8.150 nan 0.000 0.443 126 I N -0.253 120.340 120.570 0.039 0.000 2.226 126 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 126 I C 2.965 179.117 176.117 0.057 0.000 1.100 126 I CA 1.082 62.422 61.300 0.066 0.000 1.374 126 I CB -0.363 37.644 38.000 0.011 0.000 1.057 126 I HN 0.361 nan 8.210 nan 0.000 0.413 127 A N 0.304 123.038 122.820 -0.144 0.000 1.902 127 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 127 A C 2.389 179.852 177.584 -0.201 0.000 1.181 127 A CA 2.393 54.243 52.037 -0.312 0.000 0.623 127 A CB -1.080 17.489 19.000 -0.717 0.000 0.818 127 A HN 0.369 nan 8.150 nan 0.000 0.443 128 T N -0.120 114.419 114.554 -0.026 0.000 2.788 128 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 128 T C 1.884 176.484 174.700 -0.167 0.000 1.044 128 T CA 1.700 63.724 62.100 -0.128 0.000 1.139 128 T CB -0.212 68.636 68.868 -0.034 0.000 0.867 128 T HN 0.737 nan 8.240 nan 0.000 0.454 129 K N -0.187 120.265 120.400 0.086 0.000 2.439 129 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 129 K C 1.318 177.853 176.600 -0.109 0.000 1.041 129 K CA 1.037 57.399 56.287 0.125 0.000 0.970 129 K CB -0.160 32.432 32.500 0.152 0.000 0.773 129 K HN 0.315 nan 8.250 nan 0.000 0.479 130 F N 0.117 119.962 119.950 -0.175 0.000 2.602 130 F HA 0.227 4.754 4.527 0.000 0.000 0.284 130 F C 1.476 177.111 175.800 -0.275 0.000 1.111 130 F CA 0.041 57.924 58.000 -0.195 0.000 1.405 130 F CB 0.550 39.433 39.000 -0.196 0.000 1.121 130 F HN -0.133 nan 8.300 nan 0.000 0.603 131 L N 0.021 121.079 121.223 -0.275 0.000 2.693 131 L HA 0.131 4.471 4.340 -0.000 0.000 0.235 131 L C 0.753 177.429 176.870 -0.324 0.000 1.127 131 L CA -0.060 54.539 54.840 -0.400 0.000 0.914 131 L CB -0.258 41.389 42.059 -0.687 0.000 1.193 131 L HN -0.091 nan 8.230 nan 0.000 0.502 132 K N 3.327 123.550 120.400 -0.295 0.000 2.448 132 K HA 0.175 4.495 4.320 -0.000 0.000 0.278 132 K C -2.408 174.150 176.600 -0.070 0.000 1.009 132 K CA -1.139 55.064 56.287 -0.140 0.000 0.995 132 K CB 0.810 33.195 32.500 -0.191 0.000 0.917 132 K HN -0.143 nan 8.250 nan 0.000 0.481 133 P HA 0.200 nan 4.420 nan 0.000 0.278 133 P C -2.267 175.029 177.300 -0.007 0.000 1.266 133 P CA -1.612 61.490 63.100 0.004 0.000 0.807 133 P CB 0.365 32.088 31.700 0.038 0.000 1.094 134 P HA -0.177 nan 4.420 nan 0.000 0.210 134 P C 0.559 177.850 177.300 -0.014 0.000 1.151 134 P CA 1.894 64.985 63.100 -0.014 0.000 0.949 134 P CB -0.418 31.279 31.700 -0.005 0.000 0.786 135 S N -1.688 114.012 115.700 -0.000 0.000 2.437 135 S HA 0.540 5.010 4.470 -0.000 0.000 0.305 135 S C -0.252 174.362 174.600 0.023 0.000 1.109 135 S CA -0.432 57.770 58.200 0.003 0.000 1.099 135 S CB 0.915 64.119 63.200 0.007 0.000 1.004 135 S HN -0.079 nan 8.310 nan 0.000 0.475 136 S N 2.892 118.605 115.700 0.022 0.000 2.279 136 S HA 0.317 4.787 4.470 -0.000 0.000 0.176 136 S C 0.244 174.928 174.600 0.140 0.000 1.554 136 S CA -0.578 57.664 58.200 0.070 0.000 1.242 136 S CB 0.894 64.109 63.200 0.025 0.000 1.163 136 S HN 0.881 nan 8.310 nan 0.000 0.449 137 E N 1.160 121.469 120.200 0.181 0.000 2.132 137 E HA 0.162 4.512 4.350 -0.000 0.000 0.193 137 E C 0.413 177.226 176.600 0.356 0.000 0.951 137 E CA 0.305 56.829 56.400 0.206 0.000 0.843 137 E CB 0.543 30.316 29.700 0.122 0.000 0.807 137 E HN 0.389 nan 8.360 nan 0.000 0.467 138 V N 2.133 122.200 119.914 0.255 0.000 2.398 138 V HA 0.322 4.442 4.120 -0.000 0.000 0.286 138 V C -1.090 175.003 176.094 -0.002 0.000 1.026 138 V CA -0.641 61.746 62.300 0.147 0.000 0.868 138 V CB 1.370 33.240 31.823 0.077 0.000 0.982 138 V HN 0.073 nan 8.190 nan 0.000 0.443 139 L N 8.024 129.100 121.223 -0.245 0.000 2.322 139 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 139 L C -0.745 175.984 176.870 -0.235 0.000 1.014 139 L CA -0.163 54.366 54.840 -0.519 0.000 0.815 139 L CB 1.163 42.454 42.059 -1.279 0.000 1.247 139 L HN 0.933 nan 8.230 nan 0.000 0.421 140 C N 6.761 125.954 119.300 -0.178 0.000 2.408 140 C HA 0.655 5.115 4.460 -0.000 0.000 0.321 140 C C -0.292 174.620 174.990 -0.130 0.000 1.245 140 C CA -0.693 58.260 59.018 -0.107 0.000 1.523 140 C CB 0.624 28.327 27.740 -0.062 0.000 2.178 140 C HN 0.754 nan 8.230 nan 0.000 0.488 141 I N 6.457 126.954 120.570 -0.121 0.000 2.389 141 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 141 I C -0.556 175.491 176.117 -0.117 0.000 0.999 141 I CA -0.401 60.795 61.300 -0.173 0.000 1.129 141 I CB 1.549 39.400 38.000 -0.248 0.000 1.288 141 I HN 0.490 nan 8.210 nan 0.000 0.444 142 L N 6.638 127.815 121.223 -0.077 0.000 2.264 142 L HA 0.747 5.087 4.340 -0.000 0.000 0.287 142 L C 0.405 177.270 176.870 -0.008 0.000 1.039 142 L CA -0.262 54.627 54.840 0.082 0.000 0.829 142 L CB 0.817 42.927 42.059 0.086 0.000 1.211 142 L HN 0.913 nan 8.230 nan 0.000 0.427 143 G N 2.663 111.419 108.800 -0.074 0.000 2.357 143 G HA2 0.262 4.222 3.960 -0.000 0.000 0.643 143 G HA3 0.262 4.222 3.960 -0.000 0.000 0.643 143 G C -0.715 173.944 174.900 -0.401 0.000 1.358 143 G CA -0.191 44.794 45.100 -0.192 0.000 0.986 143 G HN 0.728 nan 8.290 nan 0.000 0.620 144 A N -0.376 122.224 122.820 -0.367 0.000 2.602 144 A HA 0.789 5.109 4.320 -0.000 0.000 0.238 144 A C 0.901 178.380 177.584 -0.175 0.000 0.863 144 A CA 1.151 52.892 52.037 -0.494 0.000 1.148 144 A CB -0.110 18.622 19.000 -0.446 0.000 1.227 144 A HN 2.232 nan 8.150 nan 0.000 0.460 145 G N -0.882 107.870 108.800 -0.080 0.000 2.641 145 G HA2 0.433 4.393 3.960 -0.000 0.000 0.239 145 G HA3 0.433 4.393 3.960 -0.000 0.000 0.239 145 G C 1.107 176.147 174.900 0.235 0.000 1.402 145 G CA 0.392 45.547 45.100 0.092 0.000 1.046 145 G HN 0.263 nan 8.290 nan 0.000 0.565 146 V N 0.292 120.318 119.914 0.187 0.000 2.282 146 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 146 V C 3.036 179.265 176.094 0.225 0.000 1.057 146 V CA 2.059 64.485 62.300 0.211 0.000 1.032 146 V CB -0.493 31.386 31.823 0.092 0.000 0.645 146 V HN 0.494 nan 8.190 nan 0.000 0.447 147 Q N -0.608 119.262 119.800 0.117 0.000 2.226 147 Q HA -0.105 4.234 4.340 -0.000 0.000 0.204 147 Q C 2.402 178.517 176.000 0.191 0.000 0.975 147 Q CA 1.682 57.587 55.803 0.170 0.000 0.866 147 Q CB -0.629 28.131 28.738 0.037 0.000 0.915 147 Q HN 0.690 nan 8.270 nan 0.000 0.440 148 A N -0.079 122.765 122.820 0.041 0.000 1.877 148 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 148 A C 1.862 179.553 177.584 0.178 0.000 1.186 148 A CA 1.282 53.258 52.037 -0.102 0.000 0.620 148 A CB -0.854 17.870 19.000 -0.460 0.000 0.822 148 A HN 0.346 nan 8.150 nan 0.000 0.443 149 Y N 1.181 121.703 120.300 0.371 0.000 2.163 149 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 149 Y C 3.238 179.348 175.900 0.350 0.000 1.136 149 Y CA 1.847 60.209 58.100 0.436 0.000 1.147 149 Y CB -0.485 38.140 38.460 0.276 0.000 0.987 149 Y HN 0.483 nan 8.280 nan 0.000 0.509 150 S N -0.751 115.208 115.700 0.432 0.000 2.370 150 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 150 S C 1.615 176.386 174.600 0.285 0.000 1.033 150 S CA 1.815 60.195 58.200 0.300 0.000 1.011 150 S CB -0.861 62.472 63.200 0.221 0.000 0.852 150 S HN 0.510 nan 8.310 nan 0.000 0.457 151 H N -0.189 119.015 119.070 0.224 0.000 2.326 151 H HA 0.027 4.583 4.556 -0.000 0.000 0.301 151 H C 1.918 177.386 175.328 0.233 0.000 1.081 151 H CA 1.953 58.105 56.048 0.173 0.000 1.334 151 H CB -0.697 29.014 29.762 -0.086 0.000 1.385 151 H HN 0.590 nan 8.280 nan 0.000 0.504 152 Y N 1.475 121.932 120.300 0.260 0.000 2.128 152 Y HA -0.285 4.265 4.550 -0.000 0.000 0.284 152 Y C 2.598 178.679 175.900 0.302 0.000 1.154 152 Y CA 2.053 60.315 58.100 0.268 0.000 1.149 152 Y CB -0.109 38.555 38.460 0.340 0.000 0.976 152 Y HN 0.309 nan 8.280 nan 0.000 0.505 153 E N 0.232 120.616 120.200 0.307 0.000 2.070 153 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 153 E C 2.245 178.908 176.600 0.106 0.000 1.004 153 E CA 1.961 58.464 56.400 0.172 0.000 0.805 153 E CB -0.483 29.354 29.700 0.228 0.000 0.744 153 E HN 0.686 nan 8.360 nan 0.000 0.451 154 I N -0.391 120.297 120.570 0.197 0.000 2.617 154 I HA -0.151 4.018 4.170 -0.000 0.000 0.256 154 I C 1.448 177.681 176.117 0.194 0.000 1.167 154 I CA 0.415 61.807 61.300 0.154 0.000 1.469 154 I CB 0.046 38.132 38.000 0.143 0.000 1.098 154 I HN 0.119 nan 8.210 nan 0.000 0.436 155 F N 0.989 121.023 119.950 0.139 0.000 2.206 155 F HA -0.177 4.350 4.527 -0.000 0.000 0.298 155 F C 2.811 178.799 175.800 0.314 0.000 1.090 155 F CA 1.807 60.028 58.000 0.369 0.000 1.323 155 F CB -1.071 38.164 39.000 0.392 0.000 1.028 155 F HN 0.177 nan 8.300 nan 0.000 0.492 156 T N -2.814 111.855 114.554 0.192 0.000 3.035 156 T HA -0.129 4.221 4.350 -0.000 0.000 0.268 156 T C 1.702 176.410 174.700 0.013 0.000 1.109 156 T CA 1.232 63.368 62.100 0.061 0.000 1.119 156 T CB -0.289 68.430 68.868 -0.248 0.000 0.900 156 T HN 0.446 nan 8.240 nan 0.000 0.503 157 E N 0.269 120.456 120.200 -0.021 0.000 2.140 157 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 157 E C 2.314 178.809 176.600 -0.174 0.000 0.973 157 E CA 0.342 56.697 56.400 -0.074 0.000 0.829 157 E CB 0.008 29.673 29.700 -0.058 0.000 0.781 157 E HN 0.387 nan 8.360 nan 0.000 0.466 158 Q N -0.704 118.919 119.800 -0.295 0.000 2.250 158 Q HA 0.145 4.485 4.340 -0.000 0.000 0.200 158 Q C -0.481 174.955 176.000 -0.940 0.000 0.941 158 Q CA 0.833 56.227 55.803 -0.681 0.000 0.872 158 Q CB 0.333 28.476 28.738 -0.990 0.000 0.965 158 Q HN 0.120 nan 8.270 nan 0.000 0.480 159 F N -1.787 118.059 119.950 -0.172 0.000 2.679 159 F HA 0.589 5.116 4.527 -0.000 0.000 0.341 159 F C -0.173 175.425 175.800 -0.336 0.000 1.095 159 F CA -1.265 56.538 58.000 -0.327 0.000 1.004 159 F CB 1.780 40.443 39.000 -0.561 0.000 1.388 159 F HN -0.483 nan 8.300 nan 0.000 0.505 160 S N 0.907 116.443 115.700 -0.273 0.000 2.733 160 S HA 0.560 5.030 4.470 -0.000 0.000 0.307 160 S C -1.334 173.070 174.600 -0.327 0.000 1.127 160 S CA -0.463 57.618 58.200 -0.199 0.000 1.097 160 S CB 0.050 63.187 63.200 -0.106 0.000 1.003 160 S HN 0.338 nan 8.310 nan 0.000 0.477 161 F N 1.989 122.006 119.950 0.113 0.000 2.443 161 F HA 0.438 4.965 4.527 -0.000 0.000 0.335 161 F C 1.470 177.319 175.800 0.080 0.000 1.104 161 F CA -0.835 57.224 58.000 0.097 0.000 1.013 161 F CB 1.263 40.335 39.000 0.120 0.000 1.136 161 F HN 0.381 nan 8.300 nan 0.000 0.470 162 K N 0.846 121.385 120.400 0.232 0.000 2.211 162 K HA -0.099 4.221 4.320 -0.000 0.000 0.203 162 K C 0.243 176.940 176.600 0.162 0.000 1.050 162 K CA 1.173 57.551 56.287 0.153 0.000 0.945 162 K CB 0.227 32.793 32.500 0.110 0.000 0.732 162 K HN 0.657 nan 8.250 nan 0.000 0.451 163 E N 0.033 120.353 120.200 0.199 0.000 2.343 163 E HA 0.267 4.617 4.350 -0.000 0.000 0.278 163 E C -1.804 174.877 176.600 0.134 0.000 0.910 163 E CA -0.645 55.844 56.400 0.148 0.000 0.757 163 E CB 2.111 31.870 29.700 0.100 0.000 1.218 163 E HN -0.237 nan 8.360 nan 0.000 0.435 164 V N 3.665 123.652 119.914 0.121 0.000 2.588 164 V HA 0.595 4.715 4.120 -0.000 0.000 0.304 164 V C -0.436 175.701 176.094 0.072 0.000 1.042 164 V CA -0.710 61.641 62.300 0.086 0.000 0.877 164 V CB 1.747 33.699 31.823 0.216 0.000 0.996 164 V HN 0.672 nan 8.190 nan 0.000 0.425 165 R N 3.617 124.131 120.500 0.024 0.000 2.854 165 R HA 0.813 5.153 4.340 -0.000 0.000 0.271 165 R C -1.144 175.153 176.300 -0.004 0.000 0.996 165 R CA -0.753 55.358 56.100 0.019 0.000 0.961 165 R CB 2.793 33.098 30.300 0.008 0.000 1.182 165 R HN 0.691 nan 8.270 nan 0.000 0.479 166 I N 0.569 121.135 120.570 -0.007 0.000 2.752 166 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 166 I C -1.976 174.143 176.117 0.003 0.000 1.219 166 I CA -0.716 60.540 61.300 -0.073 0.000 1.030 166 I CB 1.978 39.858 38.000 -0.201 0.000 1.259 166 I HN 0.826 nan 8.210 nan 0.000 0.423 167 W N 8.213 129.405 121.300 -0.181 0.000 3.022 167 W HA 0.625 5.285 4.660 -0.000 0.000 0.335 167 W C -1.957 174.466 176.519 -0.160 0.000 1.133 167 W CA -0.425 56.835 57.345 -0.142 0.000 1.219 167 W CB 1.528 30.918 29.460 -0.116 0.000 1.409 167 W HN 0.517 nan 8.180 nan 0.000 0.507 168 N N 2.703 120.475 118.700 -1.547 0.000 2.324 168 N HA 0.236 4.976 4.740 -0.000 0.000 0.285 168 N C 0.744 175.130 175.510 -1.875 0.000 1.076 168 N CA -0.473 51.684 53.050 -1.488 0.000 0.864 168 N CB 1.684 39.756 38.487 -0.692 0.000 1.632 168 N HN 0.579 nan 8.380 nan 0.000 0.478 169 R N 0.775 120.405 120.500 -1.450 0.000 2.113 169 R HA -0.062 4.277 4.340 -0.000 0.000 0.244 169 R C -0.070 175.991 176.300 -0.398 0.000 1.142 169 R CA 1.668 57.422 56.100 -0.577 0.000 0.953 169 R CB -1.243 29.002 30.300 -0.093 0.000 0.860 169 R HN 0.427 nan 8.270 nan 0.000 0.438 170 T N 1.471 115.813 114.554 -0.352 0.000 2.739 170 T HA 0.198 4.548 4.350 -0.000 0.000 0.298 170 T C 0.285 174.817 174.700 -0.280 0.000 0.929 170 T CA -0.493 61.468 62.100 -0.230 0.000 1.014 170 T CB 1.401 70.177 68.868 -0.152 0.000 0.914 170 T HN 0.275 nan 8.240 nan 0.000 0.509 171 K N 1.956 122.213 120.400 -0.238 0.000 2.063 171 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 171 K C 2.103 178.613 176.600 -0.149 0.000 1.048 171 K CA 1.095 57.251 56.287 -0.217 0.000 0.928 171 K CB 0.050 32.465 32.500 -0.142 0.000 0.713 171 K HN 0.394 nan 8.250 nan 0.000 0.442 172 E N 1.281 121.417 120.200 -0.106 0.000 2.209 172 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 172 E C 1.400 177.967 176.600 -0.055 0.000 0.993 172 E CA 1.260 57.620 56.400 -0.066 0.000 0.819 172 E CB -0.072 29.600 29.700 -0.046 0.000 0.745 172 E HN 0.222 nan 8.360 nan 0.000 0.477 173 N N -0.522 118.129 118.700 -0.082 0.000 2.376 173 N HA 0.004 4.744 4.740 -0.000 0.000 0.177 173 N C 1.414 176.892 175.510 -0.053 0.000 1.024 173 N CA 1.009 54.031 53.050 -0.048 0.000 0.893 173 N CB -0.090 38.355 38.487 -0.069 0.000 0.980 173 N HN 0.240 nan 8.380 nan 0.000 0.439 174 A N 0.920 123.655 122.820 -0.141 0.000 1.969 174 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 174 A C 2.146 179.719 177.584 -0.020 0.000 1.169 174 A CA 1.180 53.126 52.037 -0.152 0.000 0.635 174 A CB -0.283 18.563 19.000 -0.258 0.000 0.810 174 A HN 0.210 nan 8.150 nan 0.000 0.445 175 E N -0.313 119.870 120.200 -0.029 0.000 2.072 175 E HA -0.124 4.226 4.350 -0.000 0.000 0.190 175 E C 2.044 178.660 176.600 0.026 0.000 0.982 175 E CA 1.242 57.639 56.400 -0.004 0.000 0.803 175 E CB -0.074 29.613 29.700 -0.021 0.000 0.755 175 E HN 0.602 nan 8.360 nan 0.000 0.453 176 K N -0.268 120.157 120.400 0.042 0.000 2.103 176 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 176 K C 1.942 178.615 176.600 0.120 0.000 1.048 176 K CA 1.258 57.587 56.287 0.069 0.000 0.930 176 K CB -0.215 32.335 32.500 0.083 0.000 0.716 176 K HN 0.129 nan 8.250 nan 0.000 0.444 177 F N 1.133 121.060 119.950 -0.039 0.000 2.084 177 F HA -0.107 4.420 4.527 -0.000 0.000 0.296 177 F C 2.052 177.764 175.800 -0.146 0.000 1.111 177 F CA 1.659 59.589 58.000 -0.117 0.000 1.224 177 F CB -0.520 38.282 39.000 -0.329 0.000 0.991 177 F HN 0.071 nan 8.300 nan 0.000 0.471 178 A N -0.245 122.584 122.820 0.016 0.000 2.019 178 A HA -0.174 4.146 4.320 -0.000 0.000 0.219 178 A C 1.828 179.336 177.584 -0.126 0.000 1.164 178 A CA 1.988 53.967 52.037 -0.097 0.000 0.644 178 A CB -0.852 18.152 19.000 0.006 0.000 0.805 178 A HN 0.491 nan 8.150 nan 0.000 0.449 179 D N -0.809 119.547 120.400 -0.073 0.000 2.183 179 D HA -0.074 4.566 4.640 -0.000 0.000 0.205 179 D C 2.298 178.557 176.300 -0.067 0.000 0.962 179 D CA 1.968 55.936 54.000 -0.052 0.000 0.849 179 D CB -0.527 40.261 40.800 -0.019 0.000 0.978 179 D HN 0.612 nan 8.370 nan 0.000 0.488 180 T N -1.548 112.960 114.554 -0.077 0.000 3.014 180 T HA 0.058 4.408 4.350 -0.000 0.000 0.263 180 T C 1.190 175.827 174.700 -0.105 0.000 1.078 180 T CA -0.053 62.011 62.100 -0.059 0.000 1.135 180 T CB -0.232 68.636 68.868 -0.000 0.000 0.895 180 T HN -0.150 nan 8.240 nan 0.000 0.480 181 V N 2.136 121.890 119.914 -0.267 0.000 2.924 181 V HA 0.332 4.452 4.120 -0.000 0.000 0.305 181 V C 0.199 176.227 176.094 -0.111 0.000 1.073 181 V CA -0.535 61.578 62.300 -0.312 0.000 1.098 181 V CB 1.332 32.571 31.823 -0.974 0.000 1.000 181 V HN 0.480 nan 8.190 nan 0.000 0.484 182 Q N 2.566 122.402 119.800 0.060 0.000 2.267 182 Q HA 0.591 4.931 4.340 -0.000 0.000 0.255 182 Q C -0.100 176.013 176.000 0.189 0.000 0.923 182 Q CA 0.883 56.749 55.803 0.104 0.000 0.925 182 Q CB 1.008 29.813 28.738 0.113 0.000 1.195 182 Q HN 1.238 nan 8.270 nan 0.000 0.417 183 G N 2.878 111.755 108.800 0.128 0.000 2.629 183 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.686 183 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.686 183 G C -1.219 173.757 174.900 0.127 0.000 1.232 183 G CA -0.836 44.361 45.100 0.163 0.000 0.803 183 G HN 0.588 nan 8.290 nan 0.000 0.638 184 E N -0.918 119.353 120.200 0.118 0.000 2.331 184 E HA 0.538 4.888 4.350 -0.000 0.000 0.272 184 E C -0.134 176.529 176.600 0.105 0.000 1.036 184 E CA -0.520 55.931 56.400 0.084 0.000 0.864 184 E CB 2.080 31.823 29.700 0.071 0.000 1.035 184 E HN 0.497 nan 8.360 nan 0.000 0.408 185 V N 2.623 122.573 119.914 0.060 0.000 2.808 185 V HA 0.299 4.419 4.120 -0.000 0.000 0.308 185 V C -0.395 175.729 176.094 0.049 0.000 1.099 185 V CA -0.887 61.456 62.300 0.070 0.000 0.920 185 V CB 2.025 33.874 31.823 0.042 0.000 1.014 185 V HN 0.586 nan 8.190 nan 0.000 0.425 186 R N 2.977 123.507 120.500 0.051 0.000 2.207 186 R HA 0.597 4.937 4.340 -0.000 0.000 0.334 186 R C -1.004 175.311 176.300 0.025 0.000 1.013 186 R CA -0.334 55.785 56.100 0.033 0.000 0.858 186 R CB 1.231 31.550 30.300 0.031 0.000 1.094 186 R HN 0.579 nan 8.270 nan 0.000 0.457 187 V N 5.827 125.749 119.914 0.014 0.000 2.470 187 V HA 0.087 4.207 4.120 -0.000 0.000 0.276 187 V C 0.161 176.261 176.094 0.010 0.000 1.040 187 V CA -0.370 61.930 62.300 -0.001 0.000 1.008 187 V CB 0.546 32.358 31.823 -0.018 0.000 0.990 187 V HN 0.856 nan 8.190 nan 0.000 0.477 188 C N 3.690 123.012 119.300 0.038 0.000 2.365 188 C HA 0.439 4.899 4.460 -0.000 0.000 0.349 188 C C 1.500 176.578 174.990 0.147 0.000 1.191 188 C CA -0.293 58.773 59.018 0.079 0.000 2.114 188 C CB 1.526 29.323 27.740 0.095 0.000 2.367 188 C HN 0.941 nan 8.230 nan 0.000 0.530 189 S N -0.046 115.732 115.700 0.130 0.000 2.577 189 S HA 0.237 4.707 4.470 -0.000 0.000 0.219 189 S C 0.175 174.939 174.600 0.273 0.000 0.962 189 S CA -0.064 58.233 58.200 0.161 0.000 0.921 189 S CB -0.365 62.869 63.200 0.056 0.000 0.789 189 S HN 1.027 nan 8.310 nan 0.000 0.497 190 S N -0.237 115.607 115.700 0.240 0.000 2.537 190 S HA 0.432 4.902 4.470 -0.000 0.000 0.271 190 S C 0.558 174.841 174.600 -0.528 0.000 1.148 190 S CA -0.285 57.833 58.200 -0.138 0.000 0.868 190 S CB 1.176 64.237 63.200 -0.232 0.000 1.115 190 S HN 0.699 nan 8.310 nan 0.000 0.461 191 V N 0.666 119.935 119.914 -1.075 0.000 2.515 191 V HA -0.169 3.951 4.120 -0.000 0.000 0.250 191 V C 2.345 178.082 176.094 -0.595 0.000 1.058 191 V CA 2.208 63.980 62.300 -0.881 0.000 1.064 191 V CB -1.308 29.989 31.823 -0.876 0.000 0.675 191 V HN 1.051 nan 8.190 nan 0.000 0.461 192 Q N 0.184 119.411 119.800 -0.954 0.000 2.224 192 Q HA -0.236 4.104 4.340 -0.000 0.000 0.203 192 Q C 2.250 177.926 176.000 -0.540 0.000 0.970 192 Q CA 2.081 57.224 55.803 -1.100 0.000 0.865 192 Q CB -0.485 27.010 28.738 -2.071 0.000 0.922 192 Q HN 0.825 nan 8.270 nan 0.000 0.445 193 E N 0.303 120.263 120.200 -0.399 0.000 2.072 193 E HA -0.136 4.214 4.350 -0.000 0.000 0.190 193 E C 1.939 178.457 176.600 -0.136 0.000 0.982 193 E CA 0.882 57.154 56.400 -0.214 0.000 0.803 193 E CB -0.127 29.487 29.700 -0.143 0.000 0.755 193 E HN 0.512 nan 8.360 nan 0.000 0.453 194 A N 0.974 123.718 122.820 -0.127 0.000 1.902 194 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 194 A C 2.307 179.857 177.584 -0.055 0.000 1.181 194 A CA 1.849 53.855 52.037 -0.052 0.000 0.623 194 A CB -0.715 18.287 19.000 0.003 0.000 0.818 194 A HN 0.304 nan 8.150 nan 0.000 0.443 195 V N -3.199 116.668 119.914 -0.078 0.000 3.541 195 V HA 0.515 4.635 4.120 -0.000 0.000 0.267 195 V C 1.220 177.309 176.094 -0.007 0.000 1.213 195 V CA 0.034 62.321 62.300 -0.022 0.000 1.149 195 V CB -1.560 30.282 31.823 0.033 0.000 0.822 195 V HN 0.646 nan 8.190 nan 0.000 0.462 196 A N 1.551 124.344 122.820 -0.045 0.000 2.524 196 A HA 0.429 4.749 4.320 -0.000 0.000 0.271 196 A C 1.687 179.271 177.584 0.001 0.000 1.097 196 A CA 0.835 52.855 52.037 -0.029 0.000 0.791 196 A CB -1.426 17.537 19.000 -0.062 0.000 1.028 196 A HN 2.053 nan 8.150 nan 0.000 0.518 197 G N 1.261 110.074 108.800 0.023 0.000 2.179 197 G HA2 0.117 4.077 3.960 -0.000 0.000 0.257 197 G HA3 0.117 4.077 3.960 -0.000 0.000 0.257 197 G C 0.482 175.404 174.900 0.036 0.000 1.010 197 G CA 0.458 45.576 45.100 0.031 0.000 0.736 197 G HN 2.175 nan 8.290 nan 0.000 0.513 198 A N -0.306 122.534 122.820 0.032 0.000 2.401 198 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 198 A C 1.115 178.729 177.584 0.049 0.000 1.103 198 A CA 0.467 52.521 52.037 0.029 0.000 0.789 198 A CB 0.447 19.450 19.000 0.005 0.000 1.035 198 A HN 0.247 nan 8.150 nan 0.000 0.491 199 D N 0.833 121.275 120.400 0.070 0.000 2.216 199 D HA 0.075 4.715 4.640 -0.000 0.000 0.208 199 D C -0.006 176.362 176.300 0.113 0.000 0.960 199 D CA 1.320 55.379 54.000 0.099 0.000 0.861 199 D CB 0.352 41.230 40.800 0.130 0.000 0.985 199 D HN 0.282 nan 8.370 nan 0.000 0.493 200 V N 1.946 121.915 119.914 0.092 0.000 2.588 200 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 200 V C -0.211 175.876 176.094 -0.010 0.000 1.042 200 V CA -0.699 61.660 62.300 0.099 0.000 0.877 200 V CB 2.530 34.463 31.823 0.184 0.000 0.996 200 V HN -0.067 nan 8.190 nan 0.000 0.425 201 I N 4.939 125.495 120.570 -0.022 0.000 2.608 201 I HA 0.590 4.760 4.170 -0.000 0.000 0.295 201 I C -0.962 175.091 176.117 -0.108 0.000 1.049 201 I CA -0.658 60.597 61.300 -0.075 0.000 1.063 201 I CB 2.455 40.423 38.000 -0.053 0.000 1.248 201 I HN 0.404 nan 8.210 nan 0.000 0.424 202 I N 3.473 123.947 120.570 -0.160 0.000 2.447 202 I HA 0.244 4.414 4.170 -0.000 0.000 0.287 202 I C -0.225 175.774 176.117 -0.197 0.000 1.023 202 I CA -0.369 60.804 61.300 -0.213 0.000 1.083 202 I CB 2.184 39.964 38.000 -0.367 0.000 1.245 202 I HN 0.499 nan 8.210 nan 0.000 0.434 203 T N 6.674 121.128 114.554 -0.168 0.000 2.801 203 T HA 0.487 4.837 4.350 -0.000 0.000 0.306 203 T C -0.267 174.336 174.700 -0.162 0.000 1.020 203 T CA -0.452 61.570 62.100 -0.130 0.000 0.948 203 T CB 0.329 69.146 68.868 -0.086 0.000 0.962 203 T HN 0.410 nan 8.240 nan 0.000 0.465 204 V N 3.074 122.884 119.914 -0.172 0.000 2.468 204 V HA 0.563 4.683 4.120 -0.000 0.000 0.256 204 V C 0.206 176.234 176.094 -0.110 0.000 0.998 204 V CA -0.474 61.719 62.300 -0.178 0.000 1.114 204 V CB -0.497 31.161 31.823 -0.275 0.000 1.378 204 V HN 0.899 nan 8.190 nan 0.000 0.573 205 T N -1.179 113.340 114.554 -0.057 0.000 2.927 205 T HA 0.706 5.056 4.350 -0.000 0.000 0.286 205 T C 0.167 174.863 174.700 -0.008 0.000 1.040 205 T CA -0.732 61.356 62.100 -0.021 0.000 1.010 205 T CB 2.340 71.228 68.868 0.034 0.000 1.177 205 T HN 0.210 nan 8.240 nan 0.000 0.546 206 L N 0.772 121.992 121.223 -0.004 0.000 2.872 206 L HA 0.471 4.811 4.340 -0.000 0.000 0.245 206 L C 1.229 178.018 176.870 -0.134 0.000 1.211 206 L CA -0.563 54.267 54.840 -0.017 0.000 1.013 206 L CB -0.513 41.565 42.059 0.032 0.000 1.326 206 L HN 0.918 nan 8.230 nan 0.000 0.525 207 A N -0.344 122.426 122.820 -0.084 0.000 2.445 207 A HA 0.282 4.602 4.320 -0.000 0.000 0.242 207 A C 1.288 178.747 177.584 -0.209 0.000 1.075 207 A CA 0.537 52.506 52.037 -0.114 0.000 0.777 207 A CB 0.305 19.294 19.000 -0.020 0.000 1.013 207 A HN 0.408 nan 8.150 nan 0.000 0.493 208 T N -0.984 113.401 114.554 -0.281 0.000 2.971 208 T HA 0.267 4.617 4.350 -0.000 0.000 0.252 208 T C 0.366 175.011 174.700 -0.091 0.000 1.022 208 T CA 0.443 62.345 62.100 -0.329 0.000 0.980 208 T CB -0.021 68.476 68.868 -0.619 0.000 1.044 208 T HN 0.651 nan 8.240 nan 0.000 0.501 209 E N 1.925 122.080 120.200 -0.074 0.000 2.207 209 E HA 0.468 4.818 4.350 -0.000 0.000 0.270 209 E C -2.892 173.673 176.600 -0.057 0.000 0.927 209 E CA -2.918 53.459 56.400 -0.040 0.000 0.799 209 E CB 1.768 31.460 29.700 -0.013 0.000 1.172 209 E HN 0.065 nan 8.360 nan 0.000 0.404 210 P HA -0.099 nan 4.420 nan 0.000 0.261 210 P C -0.019 177.190 177.300 -0.152 0.000 1.173 210 P CA 0.819 63.766 63.100 -0.255 0.000 0.760 210 P CB 0.218 31.607 31.700 -0.518 0.000 0.783 211 I N 0.668 121.183 120.570 -0.092 0.000 4.403 211 I HA 0.327 4.497 4.170 -0.000 0.000 0.331 211 I C -0.000 176.226 176.117 0.182 0.000 1.327 211 I CA 0.216 61.572 61.300 0.093 0.000 1.175 211 I CB 0.392 38.397 38.000 0.008 0.000 1.165 211 I HN 0.128 nan 8.210 nan 0.000 0.413 212 L N 2.334 123.552 121.223 -0.009 0.000 2.325 212 L HA 0.571 4.910 4.340 -0.000 0.000 0.281 212 L C -1.624 175.146 176.870 -0.167 0.000 1.004 212 L CA -0.633 54.262 54.840 0.092 0.000 0.823 212 L CB 1.858 43.921 42.059 0.008 0.000 1.236 212 L HN -0.097 nan 8.230 nan 0.000 0.415 213 F N 2.923 122.622 119.950 -0.418 0.000 2.427 213 F HA 0.393 4.920 4.527 0.000 0.000 0.346 213 F C 1.429 176.950 175.800 -0.465 0.000 1.120 213 F CA -0.683 56.931 58.000 -0.644 0.000 1.033 213 F CB 1.742 39.985 39.000 -1.262 0.000 1.126 213 F HN 0.559 nan 8.300 nan 0.000 0.462 214 G N 1.661 110.358 108.800 -0.172 0.000 2.507 214 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.221 214 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.221 214 G C 1.406 176.262 174.900 -0.073 0.000 1.119 214 G CA 1.040 46.084 45.100 -0.093 0.000 0.751 214 G HN 0.783 nan 8.290 nan 0.000 0.574 215 E N -0.734 119.366 120.200 -0.168 0.000 2.331 215 E HA -0.149 4.201 4.350 -0.000 0.000 0.199 215 E C 1.415 178.043 176.600 0.047 0.000 1.008 215 E CA 0.846 57.176 56.400 -0.116 0.000 0.843 215 E CB -0.221 29.361 29.700 -0.197 0.000 0.761 215 E HN 0.649 nan 8.360 nan 0.000 0.507 216 W N 0.960 122.273 121.300 0.022 0.000 3.177 216 W HA 0.264 4.924 4.660 -0.000 0.000 0.309 216 W C 0.154 176.669 176.519 -0.007 0.000 1.224 216 W CA -0.593 56.748 57.345 -0.007 0.000 1.718 216 W CB -0.079 29.367 29.460 -0.025 0.000 1.078 216 W HN -0.183 nan 8.180 nan 0.000 0.618 217 V N 2.238 122.268 119.914 0.193 0.000 2.498 217 V HA 0.083 4.203 4.120 -0.000 0.000 0.279 217 V C 0.636 176.781 176.094 0.084 0.000 1.048 217 V CA -1.054 61.316 62.300 0.117 0.000 0.967 217 V CB 1.076 32.942 31.823 0.072 0.000 0.988 217 V HN -0.139 nan 8.190 nan 0.000 0.473 218 K N 6.731 127.175 120.400 0.073 0.000 2.416 218 K HA 0.188 4.508 4.320 -0.000 0.000 0.283 218 K C -2.428 174.205 176.600 0.054 0.000 1.037 218 K CA -1.293 55.030 56.287 0.060 0.000 0.995 218 K CB 0.558 33.090 32.500 0.054 0.000 0.938 218 K HN 0.362 nan 8.250 nan 0.000 0.475 219 P HA -0.061 nan 4.420 nan 0.000 0.258 219 P C 0.214 177.544 177.300 0.049 0.000 1.172 219 P CA 1.218 64.344 63.100 0.044 0.000 0.762 219 P CB 0.562 32.284 31.700 0.036 0.000 0.764 220 G N 2.190 111.024 108.800 0.056 0.000 2.176 220 G HA2 -0.143 3.816 3.960 -0.000 0.000 0.232 220 G HA3 -0.143 3.816 3.960 -0.000 0.000 0.232 220 G C 0.419 175.369 174.900 0.084 0.000 0.986 220 G CA -0.115 45.025 45.100 0.066 0.000 0.643 220 G HN 0.829 nan 8.290 nan 0.000 0.522 221 A N 0.066 122.935 122.820 0.082 0.000 2.407 221 A HA 0.587 4.907 4.320 -0.000 0.000 0.248 221 A C 0.107 177.771 177.584 0.134 0.000 1.082 221 A CA 0.609 52.704 52.037 0.097 0.000 0.785 221 A CB 0.272 19.314 19.000 0.070 0.000 1.020 221 A HN 1.325 nan 8.150 nan 0.000 0.489 222 H N 0.956 120.061 119.070 0.058 0.000 2.488 222 H HA 0.595 5.151 4.556 -0.000 0.000 0.322 222 H C -1.248 174.132 175.328 0.088 0.000 1.078 222 H CA -0.649 55.442 56.048 0.072 0.000 1.260 222 H CB 0.525 30.323 29.762 0.060 0.000 1.425 222 H HN 0.397 nan 8.280 nan 0.000 0.471 223 I N 4.721 125.008 120.570 -0.472 0.000 2.406 223 I HA 0.199 4.369 4.170 -0.000 0.000 0.290 223 I C -0.436 175.458 176.117 -0.371 0.000 0.999 223 I CA -0.553 60.551 61.300 -0.325 0.000 1.124 223 I CB 1.564 39.485 38.000 -0.131 0.000 1.289 223 I HN 0.621 nan 8.210 nan 0.000 0.441 224 N N 5.652 124.246 118.700 -0.178 0.000 2.462 224 N HA 0.435 5.175 4.740 -0.000 0.000 0.242 224 N C -0.460 175.039 175.510 -0.018 0.000 1.010 224 N CA -0.308 52.777 53.050 0.058 0.000 0.939 224 N CB 1.843 40.482 38.487 0.252 0.000 1.127 224 N HN 0.675 nan 8.380 nan 0.000 0.509 225 A N 2.599 125.388 122.820 -0.052 0.000 2.650 225 A HA 0.303 4.623 4.320 -0.000 0.000 0.320 225 A C 1.156 178.676 177.584 -0.107 0.000 1.466 225 A CA -0.572 51.410 52.037 -0.092 0.000 1.099 225 A CB -0.082 18.859 19.000 -0.099 0.000 1.136 225 A HN 0.461 nan 8.150 nan 0.000 0.532 226 V N 2.637 122.497 119.914 -0.090 0.000 2.825 226 V HA 0.078 4.197 4.120 -0.000 0.000 0.246 226 V C 1.816 177.865 176.094 -0.075 0.000 1.068 226 V CA 1.306 63.561 62.300 -0.075 0.000 1.088 226 V CB -0.994 30.780 31.823 -0.083 0.000 0.733 226 V HN 0.772 nan 8.190 nan 0.000 0.468 227 G N -1.142 107.617 108.800 -0.069 0.000 2.508 227 G HA2 0.456 4.416 3.960 -0.000 0.000 0.278 227 G HA3 0.456 4.416 3.960 -0.000 0.000 0.278 227 G C 0.489 175.394 174.900 0.009 0.000 1.389 227 G CA 0.071 45.153 45.100 -0.029 0.000 1.050 227 G HN 1.200 nan 8.290 nan 0.000 0.522 228 A N -1.507 121.378 122.820 0.108 0.000 2.578 228 A HA -0.087 4.233 4.320 -0.000 0.000 0.298 228 A C 1.239 178.867 177.584 0.073 0.000 1.472 228 A CA 0.892 53.055 52.037 0.209 0.000 0.734 228 A CB -1.714 17.366 19.000 0.132 0.000 1.091 228 A HN 1.172 nan 8.150 nan 0.000 0.426 229 S N 0.012 115.710 115.700 -0.004 0.000 2.710 229 S HA 0.141 4.611 4.470 -0.000 0.000 0.224 229 S C 0.789 175.235 174.600 -0.257 0.000 0.948 229 S CA -0.027 58.084 58.200 -0.147 0.000 0.949 229 S CB -0.019 63.048 63.200 -0.222 0.000 0.778 229 S HN 0.639 nan 8.310 nan 0.000 0.498 230 R N 1.677 121.949 120.500 -0.380 0.000 2.732 230 R HA 0.352 4.692 4.340 -0.000 0.000 0.278 230 R C -2.464 173.619 176.300 -0.361 0.000 0.976 230 R CA -2.430 53.297 56.100 -0.621 0.000 0.963 230 R CB 0.064 29.433 30.300 -1.552 0.000 1.150 230 R HN -0.111 nan 8.270 nan 0.000 0.478 231 P HA 0.023 nan 4.420 nan 0.000 0.253 231 P C -0.226 177.021 177.300 -0.089 0.000 1.260 231 P CA 0.635 63.650 63.100 -0.141 0.000 0.800 231 P CB 0.338 31.971 31.700 -0.113 0.000 1.162 232 D N -2.985 117.345 120.400 -0.117 0.000 2.540 232 D HA 0.042 4.682 4.640 -0.000 0.000 0.229 232 D C -0.460 176.044 176.300 0.340 0.000 1.250 232 D CA -0.325 53.714 54.000 0.065 0.000 0.817 232 D CB -0.312 40.537 40.800 0.083 0.000 1.060 232 D HN -0.044 nan 8.370 nan 0.000 0.508 233 W N 1.362 122.648 121.300 -0.023 0.000 2.666 233 W HA 0.597 5.258 4.660 0.000 0.000 0.334 233 W C 0.455 176.946 176.519 -0.047 0.000 1.051 233 W CA -1.028 56.301 57.345 -0.026 0.000 1.224 233 W CB 1.157 30.602 29.460 -0.025 0.000 1.405 233 W HN -0.318 nan 8.180 nan 0.000 0.513 234 R N 0.958 121.549 120.500 0.152 0.000 2.771 234 R HA 0.391 4.731 4.340 -0.000 0.000 0.274 234 R C 0.254 176.543 176.300 -0.018 0.000 0.987 234 R CA -0.748 55.372 56.100 0.032 0.000 0.908 234 R CB 3.034 33.318 30.300 -0.026 0.000 1.213 234 R HN 0.514 nan 8.270 nan 0.000 0.468 235 E N 0.733 120.900 120.200 -0.056 0.000 2.467 235 E HA 0.223 4.573 4.350 -0.000 0.000 0.213 235 E C -0.118 176.397 176.600 -0.142 0.000 0.823 235 E CA 0.167 56.522 56.400 -0.075 0.000 1.233 235 E CB 0.865 30.535 29.700 -0.050 0.000 1.233 235 E HN 0.320 nan 8.360 nan 0.000 0.585 236 L N 1.290 122.419 121.223 -0.157 0.000 2.334 236 L HA 0.445 4.785 4.340 -0.000 0.000 0.272 236 L C -0.135 176.557 176.870 -0.298 0.000 1.020 236 L CA -0.970 53.741 54.840 -0.215 0.000 0.812 236 L CB 1.135 43.108 42.059 -0.144 0.000 1.264 236 L HN -0.128 nan 8.230 nan 0.000 0.439 237 D N -0.011 120.145 120.400 -0.407 0.000 2.383 237 D HA 0.053 4.693 4.640 -0.000 0.000 0.248 237 D C 0.667 176.817 176.300 -0.249 0.000 1.170 237 D CA -0.168 53.562 54.000 -0.451 0.000 0.977 237 D CB 0.987 41.446 40.800 -0.568 0.000 1.120 237 D HN 0.427 nan 8.370 nan 0.000 0.481 238 D N 0.143 120.423 120.400 -0.201 0.000 2.144 238 D HA -0.140 4.500 4.640 -0.000 0.000 0.200 238 D C 1.503 177.740 176.300 -0.105 0.000 0.978 238 D CA 0.884 54.809 54.000 -0.124 0.000 0.833 238 D CB 0.147 40.891 40.800 -0.093 0.000 0.961 238 D HN 0.516 nan 8.370 nan 0.000 0.470 239 E N 0.528 120.660 120.200 -0.114 0.000 2.107 239 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 239 E C 2.234 178.785 176.600 -0.082 0.000 0.982 239 E CA 0.261 56.609 56.400 -0.086 0.000 0.809 239 E CB -0.064 29.589 29.700 -0.079 0.000 0.756 239 E HN 0.144 nan 8.360 nan 0.000 0.459 240 L N -0.012 121.145 121.223 -0.110 0.000 2.027 240 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 240 L C 2.109 178.941 176.870 -0.065 0.000 1.074 240 L CA 1.013 55.802 54.840 -0.085 0.000 0.745 240 L CB -0.141 41.852 42.059 -0.110 0.000 0.898 240 L HN 0.347 nan 8.230 nan 0.000 0.433 241 M N -0.332 119.221 119.600 -0.080 0.000 2.229 241 M HA -0.224 4.256 4.480 -0.000 0.000 0.264 241 M C 2.091 178.365 176.300 -0.043 0.000 1.063 241 M CA 1.453 56.717 55.300 -0.059 0.000 1.114 241 M CB -0.960 31.598 32.600 -0.070 0.000 1.387 241 M HN 0.246 nan 8.290 nan 0.000 0.420 242 K N 0.456 120.827 120.400 -0.049 0.000 1.980 242 K HA -0.147 4.173 4.320 -0.000 0.000 0.208 242 K C 1.893 178.474 176.600 -0.032 0.000 1.043 242 K CA 1.380 57.643 56.287 -0.039 0.000 0.938 242 K CB -0.038 32.437 32.500 -0.043 0.000 0.724 242 K HN 0.251 nan 8.250 nan 0.000 0.438 243 E N 0.294 120.475 120.200 -0.031 0.000 2.077 243 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 243 E C 0.272 176.861 176.600 -0.019 0.000 0.989 243 E CA 0.699 57.085 56.400 -0.023 0.000 0.800 243 E CB -0.037 29.652 29.700 -0.019 0.000 0.746 243 E HN 0.396 nan 8.360 nan 0.000 0.452 244 A N 0.792 123.605 122.820 -0.012 0.000 2.351 244 A HA 0.253 4.573 4.320 -0.000 0.000 0.257 244 A C -0.071 177.511 177.584 -0.004 0.000 1.087 244 A CA -0.364 51.678 52.037 0.008 0.000 0.798 244 A CB 0.816 19.834 19.000 0.031 0.000 1.033 244 A HN 0.021 nan 8.150 nan 0.000 0.488 245 V N 2.884 122.800 119.914 0.003 0.000 2.427 245 V HA 0.133 4.253 4.120 -0.000 0.000 0.268 245 V C 0.058 176.202 176.094 0.083 0.000 1.046 245 V CA -0.184 62.069 62.300 -0.079 0.000 0.970 245 V CB 0.482 32.194 31.823 -0.184 0.000 1.001 245 V HN 0.687 nan 8.190 nan 0.000 0.476 246 L N 7.646 128.876 121.223 0.011 0.000 2.281 246 L HA 0.477 4.817 4.340 -0.000 0.000 0.285 246 L C -0.834 176.064 176.870 0.046 0.000 1.074 246 L CA 0.216 55.111 54.840 0.091 0.000 0.817 246 L CB 0.235 42.318 42.059 0.040 0.000 1.168 246 L HN 0.508 nan 8.230 nan 0.000 0.434 247 Y N 4.156 124.595 120.300 0.232 0.000 2.446 247 Y HA 0.695 5.245 4.550 -0.000 0.000 0.345 247 Y C 0.140 176.205 175.900 0.274 0.000 0.984 247 Y CA -0.711 57.577 58.100 0.314 0.000 1.058 247 Y CB 2.016 40.725 38.460 0.415 0.000 1.220 247 Y HN 0.526 nan 8.280 nan 0.000 0.455 248 V N -1.822 118.317 119.914 0.376 0.000 3.158 248 V HA 0.587 4.707 4.120 -0.000 0.000 0.311 248 V C -0.255 176.038 176.094 0.332 0.000 1.181 248 V CA -0.776 61.618 62.300 0.157 0.000 1.054 248 V CB 2.052 33.909 31.823 0.056 0.000 1.085 248 V HN 0.700 nan 8.190 nan 0.000 0.446 249 D N 0.866 121.372 120.400 0.176 0.000 2.201 249 D HA 0.139 4.779 4.640 -0.000 0.000 0.209 249 D C 1.007 177.423 176.300 0.194 0.000 0.961 249 D CA 1.374 55.529 54.000 0.258 0.000 0.861 249 D CB 0.003 40.892 40.800 0.148 0.000 0.997 249 D HN 0.788 nan 8.370 nan 0.000 0.486 250 S N -0.844 114.931 115.700 0.126 0.000 2.672 250 S HA 0.237 4.707 4.470 -0.000 0.000 0.291 250 S C 0.362 175.048 174.600 0.143 0.000 1.145 250 S CA -0.708 57.627 58.200 0.224 0.000 1.013 250 S CB 1.914 65.174 63.200 0.100 0.000 1.017 250 S HN 0.080 nan 8.310 nan 0.000 0.487 251 Q N 2.893 122.783 119.800 0.149 0.000 2.050 251 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 251 Q C 1.691 177.722 176.000 0.052 0.000 0.980 251 Q CA 2.096 57.941 55.803 0.069 0.000 0.840 251 Q CB -0.219 28.543 28.738 0.039 0.000 0.898 251 Q HN 0.917 nan 8.270 nan 0.000 0.424 252 E N -0.691 119.556 120.200 0.077 0.000 2.110 252 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 252 E C 1.705 178.327 176.600 0.037 0.000 0.988 252 E CA 0.984 57.417 56.400 0.054 0.000 0.804 252 E CB -0.120 29.624 29.700 0.074 0.000 0.745 252 E HN 0.491 nan 8.360 nan 0.000 0.458 253 A N 1.105 123.952 122.820 0.045 0.000 1.872 253 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 253 A C 2.387 179.960 177.584 -0.018 0.000 1.187 253 A CA 1.527 53.567 52.037 0.005 0.000 0.614 253 A CB -0.716 18.276 19.000 -0.013 0.000 0.826 253 A HN 0.391 nan 8.150 nan 0.000 0.442 254 A N 0.019 122.831 122.820 -0.014 0.000 1.883 254 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 254 A C 2.043 179.609 177.584 -0.029 0.000 1.186 254 A CA 1.542 53.560 52.037 -0.032 0.000 0.624 254 A CB -0.747 18.239 19.000 -0.024 0.000 0.822 254 A HN 0.472 nan 8.150 nan 0.000 0.444 255 L N -1.142 120.071 121.223 -0.016 0.000 2.549 255 L HA -0.106 4.234 4.340 -0.000 0.000 0.230 255 L C 2.402 179.258 176.870 -0.023 0.000 1.162 255 L CA 1.533 56.362 54.840 -0.018 0.000 0.834 255 L CB -0.248 41.805 42.059 -0.010 0.000 0.947 255 L HN 0.499 nan 8.230 nan 0.000 0.452 256 K N -0.276 120.108 120.400 -0.026 0.000 2.399 256 K HA 0.043 4.362 4.320 -0.000 0.000 0.196 256 K C 1.327 177.895 176.600 -0.054 0.000 1.117 256 K CA 0.287 56.555 56.287 -0.033 0.000 0.965 256 K CB 0.606 33.092 32.500 -0.023 0.000 0.983 256 K HN 0.238 nan 8.250 nan 0.000 0.531 257 E N -0.261 119.902 120.200 -0.063 0.000 2.453 257 E HA 0.059 4.408 4.350 -0.000 0.000 0.211 257 E C -0.279 176.259 176.600 -0.102 0.000 0.897 257 E CA -0.148 56.195 56.400 -0.095 0.000 1.063 257 E CB 1.219 30.862 29.700 -0.096 0.000 1.080 257 E HN -0.062 nan 8.360 nan 0.000 0.512 258 S N 0.649 116.304 115.700 -0.076 0.000 2.405 258 S HA 0.225 4.695 4.470 -0.000 0.000 0.291 258 S C 1.164 175.734 174.600 -0.050 0.000 1.137 258 S CA -0.125 58.035 58.200 -0.067 0.000 1.061 258 S CB 0.781 63.941 63.200 -0.065 0.000 1.001 258 S HN 0.314 nan 8.310 nan 0.000 0.507 259 G N 3.660 112.438 108.800 -0.036 0.000 2.422 259 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.218 259 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.218 259 G C 1.122 176.012 174.900 -0.016 0.000 1.146 259 G CA 0.639 45.733 45.100 -0.011 0.000 0.769 259 G HN 0.731 nan 8.290 nan 0.000 0.547 260 D N 0.223 120.610 120.400 -0.023 0.000 2.149 260 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 260 D C 2.695 178.968 176.300 -0.046 0.000 0.990 260 D CA 0.958 54.932 54.000 -0.043 0.000 0.839 260 D CB -0.056 40.712 40.800 -0.054 0.000 0.948 260 D HN 0.249 nan 8.370 nan 0.000 0.460 261 V N 1.042 120.931 119.914 -0.042 0.000 2.346 261 V HA -0.142 3.978 4.120 -0.000 0.000 0.244 261 V C 2.632 178.707 176.094 -0.032 0.000 1.037 261 V CA 0.828 63.106 62.300 -0.037 0.000 1.029 261 V CB -0.302 31.499 31.823 -0.036 0.000 0.663 261 V HN 0.136 nan 8.190 nan 0.000 0.454 262 L N -0.705 120.499 121.223 -0.031 0.000 1.973 262 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 262 L C 2.384 179.239 176.870 -0.024 0.000 1.073 262 L CA 1.346 56.170 54.840 -0.027 0.000 0.746 262 L CB -0.710 41.332 42.059 -0.028 0.000 0.891 262 L HN 0.265 nan 8.230 nan 0.000 0.433 263 L N 0.048 121.258 121.223 -0.022 0.000 2.349 263 L HA -0.173 4.167 4.340 -0.000 0.000 0.220 263 L C 2.621 179.473 176.870 -0.030 0.000 1.130 263 L CA 1.791 56.618 54.840 -0.021 0.000 0.791 263 L CB -0.850 41.201 42.059 -0.014 0.000 0.918 263 L HN 0.393 nan 8.230 nan 0.000 0.444 264 S N -1.664 114.014 115.700 -0.037 0.000 2.503 264 S HA 0.245 4.715 4.470 -0.000 0.000 0.215 264 S C 1.613 176.192 174.600 -0.034 0.000 1.003 264 S CA 0.272 58.446 58.200 -0.043 0.000 0.910 264 S CB 0.045 63.212 63.200 -0.055 0.000 0.790 264 S HN 0.426 nan 8.310 nan 0.000 0.514 265 G N 1.519 110.302 108.800 -0.029 0.000 2.225 265 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.267 265 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.267 265 G C 0.311 175.198 174.900 -0.023 0.000 1.024 265 G CA 0.172 45.258 45.100 -0.024 0.000 0.784 265 G HN 1.280 nan 8.290 nan 0.000 0.507 266 A N -0.158 122.647 122.820 -0.026 0.000 2.425 266 A HA 0.586 4.906 4.320 -0.000 0.000 0.242 266 A C 0.699 178.273 177.584 -0.017 0.000 1.077 266 A CA 0.489 52.513 52.037 -0.022 0.000 0.781 266 A CB 0.290 19.276 19.000 -0.024 0.000 1.020 266 A HN 1.171 nan 8.150 nan 0.000 0.494 267 E N 1.984 122.177 120.200 -0.011 0.000 2.156 267 E HA 0.491 4.841 4.350 -0.000 0.000 0.279 267 E C -1.058 175.541 176.600 -0.002 0.000 0.965 267 E CA -0.554 55.841 56.400 -0.008 0.000 0.789 267 E CB 0.786 30.484 29.700 -0.004 0.000 1.098 267 E HN 0.491 nan 8.360 nan 0.000 0.397 268 I N 4.657 125.220 120.570 -0.012 0.000 2.587 268 I HA -0.078 4.092 4.170 -0.000 0.000 0.284 268 I C 0.588 176.683 176.117 -0.036 0.000 1.134 268 I CA -0.067 61.223 61.300 -0.016 0.000 1.410 268 I CB 0.155 38.142 38.000 -0.022 0.000 1.392 268 I HN 0.728 nan 8.210 nan 0.000 0.545 269 F N 7.118 126.938 119.950 -0.216 0.000 2.179 269 F HA 0.300 4.827 4.527 0.000 0.000 0.292 269 F C 1.008 176.649 175.800 -0.264 0.000 1.089 269 F CA 0.897 58.722 58.000 -0.291 0.000 1.295 269 F CB 0.272 38.974 39.000 -0.497 0.000 1.041 269 F HN 0.494 nan 8.300 nan 0.000 0.487 270 A N -0.451 122.170 122.820 -0.331 0.000 2.566 270 A HA 0.451 4.771 4.320 -0.000 0.000 0.290 270 A C -1.239 176.377 177.584 0.054 0.000 1.071 270 A CA -0.813 51.087 52.037 -0.228 0.000 0.658 270 A CB 0.378 19.227 19.000 -0.251 0.000 1.285 270 A HN 0.140 nan 8.150 nan 0.000 0.427 271 E N -0.167 120.095 120.200 0.103 0.000 2.231 271 E HA 0.360 4.710 4.350 -0.000 0.000 0.277 271 E C 0.769 177.516 176.600 0.245 0.000 0.999 271 E CA -0.710 55.813 56.400 0.205 0.000 0.827 271 E CB 1.511 31.312 29.700 0.168 0.000 1.101 271 E HN 0.625 nan 8.360 nan 0.000 0.393 272 L N 3.913 125.312 121.223 0.293 0.000 2.081 272 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 272 L C 1.783 178.643 176.870 -0.017 0.000 1.080 272 L CA 2.502 57.408 54.840 0.110 0.000 0.754 272 L CB -0.709 41.361 42.059 0.018 0.000 0.893 272 L HN 0.756 nan 8.230 nan 0.000 0.433 273 G N -1.169 107.676 108.800 0.075 0.000 2.422 273 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.218 273 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.218 273 G C 1.397 176.295 174.900 -0.004 0.000 1.146 273 G CA 0.802 45.927 45.100 0.041 0.000 0.769 273 G HN 0.576 nan 8.290 nan 0.000 0.547 274 E N 0.102 120.316 120.200 0.024 0.000 2.051 274 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 274 E C 2.752 179.355 176.600 0.004 0.000 0.991 274 E CA 1.104 57.510 56.400 0.010 0.000 0.799 274 E CB -0.216 29.491 29.700 0.012 0.000 0.748 274 E HN 0.324 nan 8.360 nan 0.000 0.449 275 V N 1.985 121.902 119.914 0.006 0.000 2.255 275 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 275 V C 2.368 178.334 176.094 -0.212 0.000 1.051 275 V CA 1.658 63.935 62.300 -0.037 0.000 1.018 275 V CB -0.566 31.202 31.823 -0.091 0.000 0.641 275 V HN 0.260 nan 8.190 nan 0.000 0.445 276 I N 0.540 120.848 120.570 -0.437 0.000 2.145 276 I HA -0.352 3.818 4.170 -0.000 0.000 0.244 276 I C 2.569 178.648 176.117 -0.064 0.000 1.075 276 I CA 2.528 63.560 61.300 -0.447 0.000 1.332 276 I CB -0.473 37.339 38.000 -0.314 0.000 1.033 276 I HN 0.385 nan 8.210 nan 0.000 0.410 277 K N 0.955 121.333 120.400 -0.036 0.000 2.366 277 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 277 K C 1.349 177.973 176.600 0.040 0.000 1.044 277 K CA 1.280 57.576 56.287 0.015 0.000 0.973 277 K CB 0.269 32.771 32.500 0.004 0.000 0.767 277 K HN 0.387 nan 8.250 nan 0.000 0.475 278 G N -0.221 108.608 108.800 0.049 0.000 2.179 278 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 278 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 278 G C 0.693 175.630 174.900 0.061 0.000 0.990 278 G CA 0.147 45.291 45.100 0.073 0.000 0.646 278 G HN 0.135 nan 8.290 nan 0.000 0.517 279 V N 0.036 119.973 119.914 0.040 0.000 3.041 279 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 279 V C 1.228 177.344 176.094 0.038 0.000 1.105 279 V CA 1.450 63.766 62.300 0.026 0.000 1.125 279 V CB -0.063 31.760 31.823 -0.001 0.000 0.730 279 V HN 0.277 nan 8.190 nan 0.000 0.479 280 K N 0.903 121.348 120.400 0.074 0.000 2.316 280 K HA 0.478 4.798 4.320 -0.000 0.000 0.251 280 K C -2.807 173.958 176.600 0.274 0.000 0.934 280 K CA -2.210 54.154 56.287 0.129 0.000 0.802 280 K CB 2.353 34.901 32.500 0.081 0.000 1.171 280 K HN 0.008 nan 8.250 nan 0.000 0.426 281 P HA 0.240 nan 4.420 nan 0.000 0.277 281 P C -1.105 176.521 177.300 0.544 0.000 1.240 281 P CA -0.566 62.769 63.100 0.391 0.000 0.798 281 P CB 0.977 32.873 31.700 0.327 0.000 0.979 282 A N 2.378 125.385 122.820 0.312 0.000 2.582 282 A HA 0.279 4.599 4.320 -0.000 0.000 0.336 282 A C -0.274 177.409 177.584 0.166 0.000 1.445 282 A CA -0.495 51.691 52.037 0.249 0.000 0.997 282 A CB -0.876 18.216 19.000 0.154 0.000 1.148 282 A HN 0.521 nan 8.150 nan 0.000 0.514 283 H N 1.941 121.082 119.070 0.119 0.000 3.220 283 H HA 0.087 4.643 4.556 -0.000 0.000 0.225 283 H C 1.485 176.826 175.328 0.021 0.000 1.869 283 H CA 0.162 56.232 56.048 0.038 0.000 1.428 283 H CB -0.492 29.250 29.762 -0.032 0.000 1.792 283 H HN 0.781 nan 8.280 nan 0.000 0.595 284 C N -1.049 118.290 119.300 0.066 0.000 2.491 284 C HA 0.001 4.461 4.460 -0.000 0.000 0.277 284 C C 1.842 176.855 174.990 0.039 0.000 1.455 284 C CA -0.180 58.852 59.018 0.024 0.000 1.758 284 C CB -0.373 27.349 27.740 -0.031 0.000 1.745 284 C HN 0.659 nan 8.230 nan 0.000 0.558 285 E N 0.800 121.027 120.200 0.045 0.000 2.442 285 E HA 0.074 4.424 4.350 -0.000 0.000 0.195 285 E C 0.575 177.211 176.600 0.060 0.000 1.030 285 E CA 0.375 56.799 56.400 0.039 0.000 0.869 285 E CB 0.288 30.001 29.700 0.022 0.000 0.857 285 E HN 0.699 nan 8.360 nan 0.000 0.505 286 K N 0.587 121.040 120.400 0.089 0.000 2.139 286 K HA 0.278 4.598 4.320 -0.000 0.000 0.243 286 K C -0.362 176.292 176.600 0.089 0.000 0.983 286 K CA -0.492 55.845 56.287 0.083 0.000 0.890 286 K CB 1.565 34.119 32.500 0.090 0.000 1.090 286 K HN -0.183 nan 8.250 nan 0.000 0.445 287 T N 2.379 116.975 114.554 0.071 0.000 2.829 287 T HA 0.056 4.406 4.350 -0.000 0.000 0.293 287 T C 0.139 174.903 174.700 0.108 0.000 0.970 287 T CA 0.049 62.196 62.100 0.079 0.000 1.168 287 T CB -0.023 68.875 68.868 0.051 0.000 0.911 287 T HN 0.645 nan 8.240 nan 0.000 0.535 288 T N 0.112 114.764 114.554 0.163 0.000 2.932 288 T HA 0.752 5.102 4.350 -0.000 0.000 0.289 288 T C -0.623 174.203 174.700 0.210 0.000 1.039 288 T CA -0.857 61.393 62.100 0.250 0.000 1.024 288 T CB 1.581 70.651 68.868 0.338 0.000 1.090 288 T HN 0.280 nan 8.240 nan 0.000 0.496 289 V N 2.353 122.423 119.914 0.259 0.000 2.623 289 V HA 0.527 4.647 4.120 -0.000 0.000 0.304 289 V C -1.411 174.870 176.094 0.312 0.000 1.054 289 V CA -0.932 61.461 62.300 0.153 0.000 0.882 289 V CB 1.631 33.497 31.823 0.071 0.000 1.002 289 V HN 0.940 nan 8.190 nan 0.000 0.424 290 F N 5.922 125.933 119.950 0.102 0.000 2.361 290 F HA 0.692 5.219 4.527 -0.000 0.000 0.364 290 F C 0.006 175.872 175.800 0.109 0.000 1.117 290 F CA -1.233 56.886 58.000 0.199 0.000 1.071 290 F CB 1.161 40.328 39.000 0.278 0.000 1.188 290 F HN 0.435 nan 8.300 nan 0.000 0.464 291 K N 4.720 124.866 120.400 -0.423 0.000 2.284 291 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 291 K C -0.826 175.307 176.600 -0.779 0.000 1.081 291 K CA -0.072 55.950 56.287 -0.441 0.000 0.910 291 K CB 0.756 33.135 32.500 -0.202 0.000 1.088 291 K HN 0.511 nan 8.250 nan 0.000 0.478 292 S N 4.744 120.028 115.700 -0.694 0.000 2.462 292 S HA 0.447 4.917 4.470 -0.000 0.000 0.294 292 S C 0.370 174.840 174.600 -0.218 0.000 1.144 292 S CA -0.741 57.150 58.200 -0.516 0.000 1.088 292 S CB 0.401 63.468 63.200 -0.221 0.000 1.009 292 S HN 0.733 nan 8.310 nan 0.000 0.484 293 L N 4.074 125.206 121.223 -0.152 0.000 2.717 293 L HA 0.458 4.798 4.340 -0.000 0.000 0.239 293 L C 0.969 177.796 176.870 -0.071 0.000 1.086 293 L CA 0.329 55.105 54.840 -0.107 0.000 0.897 293 L CB 0.183 42.180 42.059 -0.102 0.000 1.214 293 L HN 0.954 nan 8.230 nan 0.000 0.508 294 G N 1.211 109.983 108.800 -0.047 0.000 2.907 294 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 294 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 294 G C -0.985 173.876 174.900 -0.065 0.000 1.115 294 G CA -0.732 44.352 45.100 -0.026 0.000 0.760 294 G HN -0.053 nan 8.290 nan 0.000 0.620 295 M N 1.710 121.262 119.600 -0.080 0.000 2.518 295 M HA 0.604 5.083 4.480 -0.000 0.000 0.300 295 M C 1.346 177.590 176.300 -0.092 0.000 1.175 295 M CA -0.377 54.835 55.300 -0.146 0.000 0.890 295 M CB 2.075 34.489 32.600 -0.310 0.000 1.710 295 M HN 1.239 nan 8.290 nan 0.000 0.453 296 A N 1.390 124.164 122.820 -0.077 0.000 1.892 296 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 296 A C 1.943 179.514 177.584 -0.021 0.000 1.188 296 A CA 2.432 54.453 52.037 -0.026 0.000 0.631 296 A CB -0.765 18.233 19.000 -0.003 0.000 0.822 296 A HN 0.725 nan 8.150 nan 0.000 0.447 297 V N 0.494 120.380 119.914 -0.047 0.000 2.546 297 V HA -0.287 3.833 4.120 -0.000 0.000 0.254 297 V C 2.221 178.304 176.094 -0.018 0.000 1.076 297 V CA 2.735 65.020 62.300 -0.025 0.000 1.087 297 V CB -0.704 31.105 31.823 -0.023 0.000 0.674 297 V HN 0.741 nan 8.190 nan 0.000 0.470 298 E N -0.649 119.532 120.200 -0.031 0.000 2.150 298 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 298 E C 1.760 178.367 176.600 0.012 0.000 0.985 298 E CA 1.394 57.791 56.400 -0.005 0.000 0.814 298 E CB -0.163 29.537 29.700 -0.001 0.000 0.752 298 E HN 0.691 nan 8.360 nan 0.000 0.466 299 D N 0.214 120.621 120.400 0.012 0.000 2.249 299 D HA -0.046 4.594 4.640 -0.000 0.000 0.205 299 D C 1.831 178.145 176.300 0.024 0.000 0.962 299 D CA 0.869 54.882 54.000 0.022 0.000 0.860 299 D CB -0.059 40.756 40.800 0.024 0.000 0.955 299 D HN 0.079 nan 8.370 nan 0.000 0.505 300 T N 1.586 116.154 114.554 0.022 0.000 2.674 300 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 300 T C 2.417 177.133 174.700 0.026 0.000 1.039 300 T CA 1.874 63.990 62.100 0.027 0.000 1.150 300 T CB -0.472 68.410 68.868 0.023 0.000 0.864 300 T HN 0.139 nan 8.240 nan 0.000 0.427 301 V N 1.195 121.121 119.914 0.021 0.000 2.392 301 V HA -0.080 4.040 4.120 -0.000 0.000 0.249 301 V C 2.663 178.779 176.094 0.037 0.000 1.059 301 V CA 1.546 63.861 62.300 0.026 0.000 1.051 301 V CB -1.647 30.189 31.823 0.021 0.000 0.658 301 V HN 0.460 nan 8.190 nan 0.000 0.455 302 A N 0.858 123.700 122.820 0.037 0.000 1.854 302 A HA 0.153 4.473 4.320 -0.000 0.000 0.214 302 A C 2.555 180.170 177.584 0.052 0.000 1.192 302 A CA 2.302 54.367 52.037 0.046 0.000 0.611 302 A CB -1.240 17.786 19.000 0.043 0.000 0.832 302 A HN 0.945 nan 8.150 nan 0.000 0.442 303 A N 0.051 122.894 122.820 0.040 0.000 1.892 303 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 303 A C 2.083 179.708 177.584 0.067 0.000 1.188 303 A CA 2.694 54.750 52.037 0.032 0.000 0.631 303 A CB -0.494 18.507 19.000 0.001 0.000 0.822 303 A HN 0.474 nan 8.150 nan 0.000 0.447 304 K N 0.074 120.516 120.400 0.070 0.000 1.985 304 K HA -0.057 4.263 4.320 -0.000 0.000 0.210 304 K C 1.802 178.479 176.600 0.128 0.000 1.047 304 K CA 1.757 58.107 56.287 0.106 0.000 0.932 304 K CB -0.787 31.758 32.500 0.076 0.000 0.716 304 K HN 0.451 nan 8.250 nan 0.000 0.439 305 L N 0.377 121.656 121.223 0.093 0.000 1.997 305 L HA -0.252 4.088 4.340 -0.000 0.000 0.216 305 L C 2.469 179.402 176.870 0.104 0.000 1.074 305 L CA 1.839 56.732 54.840 0.088 0.000 0.763 305 L CB -0.547 41.556 42.059 0.073 0.000 0.890 305 L HN 0.230 nan 8.230 nan 0.000 0.434 306 I N -1.688 118.948 120.570 0.109 0.000 2.179 306 I HA -0.351 3.819 4.170 -0.000 0.000 0.242 306 I C 2.566 178.728 176.117 0.075 0.000 1.088 306 I CA 1.524 62.890 61.300 0.109 0.000 1.357 306 I CB -0.495 37.561 38.000 0.094 0.000 1.051 306 I HN 0.185 nan 8.210 nan 0.000 0.409 307 Y N 2.058 122.355 120.300 -0.005 0.000 2.224 307 Y HA -0.281 4.269 4.550 0.000 0.000 0.289 307 Y C 2.147 178.111 175.900 0.107 0.000 1.146 307 Y CA 1.676 59.785 58.100 0.016 0.000 1.182 307 Y CB -0.302 38.145 38.460 -0.022 0.000 0.983 307 Y HN 0.209 nan 8.280 nan 0.000 0.524 308 D N -1.038 119.397 120.400 0.058 0.000 2.097 308 D HA -0.187 4.453 4.640 -0.000 0.000 0.197 308 D C 2.445 178.716 176.300 -0.048 0.000 0.984 308 D CA 1.572 55.568 54.000 -0.007 0.000 0.826 308 D CB -0.688 40.151 40.800 0.064 0.000 0.973 308 D HN 0.336 nan 8.370 nan 0.000 0.460 309 S N -0.439 115.268 115.700 0.012 0.000 2.359 309 S HA -0.200 4.270 4.470 -0.000 0.000 0.224 309 S C 1.850 176.432 174.600 -0.031 0.000 1.035 309 S CA 1.513 59.754 58.200 0.069 0.000 1.018 309 S CB -0.484 62.847 63.200 0.219 0.000 0.876 309 S HN 0.466 nan 8.310 nan 0.000 0.448 310 W N 1.418 122.398 121.300 -0.533 0.000 2.358 310 W HA -0.002 4.658 4.660 0.000 0.000 0.303 310 W C 2.709 179.000 176.519 -0.380 0.000 1.208 310 W CA 1.413 58.327 57.345 -0.719 0.000 1.274 310 W CB -0.918 28.093 29.460 -0.748 0.000 1.138 310 W HN 0.279 nan 8.180 nan 0.000 0.515 311 S N -0.031 115.499 115.700 -0.283 0.000 2.399 311 S HA -0.229 4.241 4.470 -0.000 0.000 0.231 311 S C 2.107 176.517 174.600 -0.317 0.000 1.022 311 S CA 1.789 59.758 58.200 -0.386 0.000 0.983 311 S CB -0.890 62.078 63.200 -0.387 0.000 0.803 311 S HN 0.450 nan 8.310 nan 0.000 0.480 312 S N 0.240 115.811 115.700 -0.215 0.000 2.462 312 S HA 0.064 4.534 4.470 -0.000 0.000 0.243 312 S C 0.996 175.495 174.600 -0.169 0.000 1.003 312 S CA 0.849 58.965 58.200 -0.141 0.000 0.970 312 S CB -0.658 62.501 63.200 -0.069 0.000 0.762 312 S HN 0.515 nan 8.310 nan 0.000 0.510 313 G N 0.000 108.638 108.800 -0.271 0.000 5.446 313 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 313 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 313 G CA 0.000 44.948 45.100 -0.254 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925