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 2qj3_1_A DATA FIRST_RESID -17 DATA SEQUENCE SSHHHHHHSS XXXXXXSHMI ALLAPGQGSQ TEGMLSPWLQ LPGAADQIAA DATA SEQUENCE WSKAADLDLA RLGTTASTEE ITDTAVAQPL IVAATLLAHQ ELARRCVLAG DATA SEQUENCE KDVIVAGHSV GEIAAYAIAG VIAADDAVAL AATRGAEMAK ACATEPTGMS DATA SEQUENCE AVLGGDETEV LSRLEQLDLV PANRNAAGQI VAAGRLTALE KLAEDPPAKA DATA SEQUENCE RVRALGVAGA FHTEFMAPAL DGFAAAAANI ATADPTATLL SNRDGKPVTS DATA SEQUENCE AAAAMDTLVS QLTQPVRWDL CTATLREHTV TAIVEFPPAG TLSGIAKREL DATA SEQUENCE RGVPARAVKS PADLDELANL 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 -17 S HA 0.000 nan 4.470 nan 0.000 0.327 -17 S C 0.000 174.678 174.600 0.131 0.000 1.055 -17 S CA 0.000 58.250 58.200 0.084 0.000 1.107 -17 S CB 0.000 63.237 63.200 0.061 0.000 0.593 -16 S N 2.037 117.840 115.700 0.171 0.000 2.562 -16 S HA 0.712 5.182 4.470 0.000 0.000 0.274 -16 S C -1.221 173.535 174.600 0.261 0.000 1.160 -16 S CA -0.461 57.870 58.200 0.218 0.000 0.933 -16 S CB 1.043 64.315 63.200 0.120 0.000 1.100 -16 S HN 1.091 nan 8.310 nan 0.000 0.468 -15 H N 1.769 120.900 119.070 0.102 0.000 2.990 -15 H HA 0.484 5.040 4.556 0.000 0.000 0.343 -15 H C -1.729 173.723 175.328 0.206 0.000 1.270 -15 H CA -0.720 55.403 56.048 0.124 0.000 1.118 -15 H CB 1.130 30.936 29.762 0.074 0.000 1.861 -15 H HN 0.716 nan 8.280 nan 0.000 0.544 -14 H N 1.398 120.523 119.070 0.091 0.000 2.505 -14 H HA 0.208 4.765 4.556 0.000 0.000 0.338 -14 H C -0.772 174.660 175.328 0.173 0.000 1.057 -14 H CA -0.508 55.591 56.048 0.085 0.000 1.202 -14 H CB 0.868 30.687 29.762 0.095 0.000 1.466 -14 H HN 0.653 nan 8.280 nan 0.000 0.499 -13 H N 6.048 124.813 119.070 -0.508 0.000 3.082 -13 H HA -0.017 4.540 4.556 0.000 0.000 0.275 -13 H C 0.586 175.507 175.328 -0.679 0.000 1.032 -13 H CA -0.170 55.601 56.048 -0.462 0.000 1.477 -13 H CB 0.273 29.818 29.762 -0.362 0.000 1.520 -13 H HN 0.627 nan 8.280 nan 0.000 0.521 -12 H N 3.060 122.015 119.070 -0.190 0.000 2.948 -12 H HA 0.028 4.584 4.556 0.000 0.000 0.351 -12 H C -0.403 174.798 175.328 -0.210 0.000 1.079 -12 H CA -0.035 55.961 56.048 -0.086 0.000 1.407 -12 H CB 0.560 30.318 29.762 -0.007 0.000 1.373 -12 H HN 0.638 nan 8.280 nan 0.000 0.605 -11 H N 2.616 121.637 119.070 -0.082 0.000 2.548 -11 H HA 0.129 4.685 4.556 0.000 0.000 0.331 -11 H C 0.074 175.277 175.328 -0.209 0.000 1.093 -11 H CA -0.603 55.333 56.048 -0.186 0.000 1.367 -11 H CB 0.818 30.574 29.762 -0.011 0.000 1.455 -11 H HN 0.641 nan 8.280 nan 0.000 0.519 -10 H N 1.562 120.722 119.070 0.150 0.000 2.519 -10 H HA 0.095 4.651 4.556 0.000 0.000 0.316 -10 H C 0.405 175.781 175.328 0.080 0.000 1.065 -10 H CA -0.650 55.445 56.048 0.078 0.000 1.264 -10 H CB 1.046 30.840 29.762 0.054 0.000 1.413 -10 H HN 0.584 nan 8.280 nan 0.000 0.465 -9 S N 2.612 118.403 115.700 0.151 0.000 2.585 -9 S HA 0.267 4.737 4.470 0.000 0.000 0.273 -9 S C 0.679 175.337 174.600 0.096 0.000 1.339 -9 S CA -0.726 57.538 58.200 0.108 0.000 1.028 -9 S CB 1.036 64.278 63.200 0.071 0.000 0.906 -9 S HN 0.708 nan 8.310 nan 0.000 0.528 0 H N 1.968 121.051 119.070 0.021 0.000 2.439 0 H HA 0.639 5.196 4.556 0.001 0.000 0.230 0 H C -0.930 174.417 175.328 0.031 0.000 1.420 0 H CA -0.531 55.529 56.048 0.020 0.000 1.305 0 H CB -0.084 29.687 29.762 0.015 0.000 1.667 0 H HN 0.621 nan 8.280 nan 0.000 0.515 1 M N 2.278 121.850 119.600 -0.047 0.000 2.321 1 M HA 0.557 5.037 4.480 0.000 0.000 0.315 1 M C -2.008 174.287 176.300 -0.009 0.000 1.052 1 M CA -0.556 54.710 55.300 -0.057 0.000 0.936 1 M CB 1.565 34.126 32.600 -0.064 0.000 1.639 1 M HN 0.384 nan 8.290 nan 0.000 0.433 2 I N 4.001 124.569 120.570 -0.002 0.000 2.466 2 I HA 0.668 4.838 4.170 0.000 0.000 0.289 2 I C -0.472 175.640 176.117 -0.009 0.000 1.026 2 I CA -0.912 60.390 61.300 0.003 0.000 1.078 2 I CB 2.143 40.156 38.000 0.022 0.000 1.249 2 I HN 0.899 nan 8.210 nan 0.000 0.429 3 A N 7.738 130.547 122.820 -0.019 0.000 2.366 3 A HA 0.720 5.040 4.320 0.000 0.000 0.272 3 A C -0.640 176.939 177.584 -0.009 0.000 1.135 3 A CA -0.218 51.805 52.037 -0.023 0.000 0.804 3 A CB 0.271 19.253 19.000 -0.030 0.000 1.064 3 A HN 0.677 nan 8.150 nan 0.000 0.499 4 L N 3.267 124.505 121.223 0.025 0.000 2.313 4 L HA 0.502 4.842 4.340 0.000 0.000 0.283 4 L C -0.742 176.193 176.870 0.109 0.000 1.013 4 L CA -0.257 54.611 54.840 0.047 0.000 0.816 4 L CB 1.348 43.526 42.059 0.200 0.000 1.236 4 L HN 0.571 nan 8.230 nan 0.000 0.419 5 L N 3.180 124.445 121.223 0.070 0.000 2.341 5 L HA 0.739 5.079 4.340 0.000 0.000 0.278 5 L C -0.067 176.939 176.870 0.226 0.000 1.005 5 L CA -0.606 54.354 54.840 0.199 0.000 0.818 5 L CB 2.012 44.199 42.059 0.213 0.000 1.259 5 L HN 0.663 nan 8.230 nan 0.000 0.418 6 A N 5.185 128.152 122.820 0.246 0.000 2.271 6 A HA 0.787 5.107 4.320 0.000 0.000 0.317 6 A C -2.482 175.144 177.584 0.070 0.000 1.245 6 A CA -1.580 50.573 52.037 0.194 0.000 0.857 6 A CB 0.551 19.642 19.000 0.150 0.000 1.175 6 A HN 0.368 nan 8.150 nan 0.000 0.512 7 P HA 0.269 nan 4.420 nan 0.000 0.274 7 P C 0.569 177.843 177.300 -0.044 0.000 1.237 7 P CA 0.216 63.282 63.100 -0.056 0.000 0.793 7 P CB 1.232 32.914 31.700 -0.029 0.000 0.977 8 G N 1.219 109.973 108.800 -0.076 0.000 2.829 8 G HA2 0.208 4.168 3.960 0.000 0.000 0.173 8 G HA3 0.208 4.168 3.960 0.000 0.000 0.173 8 G C -0.292 174.605 174.900 -0.006 0.000 1.476 8 G CA -0.308 44.807 45.100 0.024 0.000 1.072 8 G HN 0.524 nan 8.290 nan 0.000 0.577 9 Q N -1.503 118.315 119.800 0.030 0.000 2.169 9 Q HA 0.470 4.810 4.340 0.000 0.000 0.234 9 Q C 0.556 176.561 176.000 0.009 0.000 0.980 9 Q CA 0.045 55.865 55.803 0.028 0.000 0.941 9 Q CB 1.478 30.264 28.738 0.081 0.000 1.199 9 Q HN 1.074 nan 8.270 nan 0.000 0.496 10 G N 0.326 109.137 108.800 0.018 0.000 2.171 10 G HA2 -0.246 3.714 3.960 0.000 0.000 0.238 10 G HA3 -0.246 3.714 3.960 0.000 0.000 0.238 10 G C 0.168 175.056 174.900 -0.020 0.000 1.039 10 G CA 0.488 45.590 45.100 0.003 0.000 0.759 10 G HN 0.658 nan 8.290 nan 0.000 0.501 11 S N -1.469 114.221 115.700 -0.015 0.000 3.051 11 S HA 0.283 4.753 4.470 0.000 0.000 0.250 11 S C 0.309 174.912 174.600 0.004 0.000 0.906 11 S CA 0.514 58.705 58.200 -0.015 0.000 1.234 11 S CB 0.215 63.395 63.200 -0.034 0.000 1.175 11 S HN 1.158 nan 8.310 nan 0.000 0.635 12 Q N 1.967 121.774 119.800 0.011 0.000 2.304 12 Q HA 0.449 4.789 4.340 0.000 0.000 0.260 12 Q C -0.823 175.193 176.000 0.025 0.000 0.965 12 Q CA 0.250 56.066 55.803 0.022 0.000 0.898 12 Q CB 0.298 29.049 28.738 0.021 0.000 1.196 12 Q HN 0.247 nan 8.270 nan 0.000 0.402 13 T N 1.717 116.292 114.554 0.035 0.000 2.918 13 T HA 0.212 4.562 4.350 0.000 0.000 0.286 13 T C 0.980 175.701 174.700 0.036 0.000 1.026 13 T CA -0.807 61.313 62.100 0.033 0.000 1.031 13 T CB 1.656 70.547 68.868 0.038 0.000 1.046 13 T HN 0.578 nan 8.240 nan 0.000 0.479 14 E N 1.699 121.916 120.200 0.028 0.000 2.172 14 E HA -0.216 4.134 4.350 0.000 0.000 0.213 14 E C 1.532 178.152 176.600 0.034 0.000 1.051 14 E CA 1.745 58.161 56.400 0.027 0.000 0.860 14 E CB -0.204 29.508 29.700 0.020 0.000 0.755 14 E HN 0.837 nan 8.360 nan 0.000 0.462 15 G N 0.474 109.297 108.800 0.038 0.000 4.098 15 G HA2 0.210 4.170 3.960 0.000 0.000 0.300 15 G HA3 0.210 4.170 3.960 0.000 0.000 0.300 15 G C 0.958 175.899 174.900 0.068 0.000 1.187 15 G CA -0.162 44.965 45.100 0.044 0.000 0.964 15 G HN 0.174 nan 8.290 nan 0.000 0.559 16 M N -1.558 118.091 119.600 0.082 0.000 2.557 16 M HA 0.323 4.803 4.480 0.000 0.000 0.259 16 M C 1.104 177.520 176.300 0.193 0.000 1.086 16 M CA 1.398 56.771 55.300 0.123 0.000 1.096 16 M CB -0.078 32.584 32.600 0.104 0.000 1.424 16 M HN 0.127 nan 8.290 nan 0.000 0.488 17 L N -0.425 120.899 121.223 0.168 0.000 2.664 17 L HA 0.199 4.539 4.340 0.000 0.000 0.233 17 L C 2.079 179.069 176.870 0.199 0.000 1.113 17 L CA -0.186 54.790 54.840 0.226 0.000 0.896 17 L CB 0.042 42.194 42.059 0.154 0.000 1.163 17 L HN 0.285 nan 8.230 nan 0.000 0.497 18 S N 1.294 117.063 115.700 0.114 0.000 2.365 18 S HA -0.114 4.356 4.470 0.000 0.000 0.225 18 S C -0.564 174.035 174.600 -0.002 0.000 1.039 18 S CA 1.556 59.786 58.200 0.050 0.000 1.033 18 S CB -0.999 62.215 63.200 0.022 0.000 0.887 18 S HN 0.322 nan 8.310 nan 0.000 0.447 19 P HA -0.022 nan 4.420 nan 0.000 0.225 19 P C 0.367 177.403 177.300 -0.439 0.000 1.148 19 P CA 0.823 63.738 63.100 -0.308 0.000 0.779 19 P CB -0.095 31.328 31.700 -0.461 0.000 0.780 20 W N -2.191 119.121 121.300 0.020 0.000 2.735 20 W HA 0.191 4.851 4.660 0.000 0.000 0.264 20 W C 1.794 178.312 176.519 -0.002 0.000 1.233 20 W CA -0.365 56.990 57.345 0.017 0.000 1.408 20 W CB -0.806 28.672 29.460 0.031 0.000 1.038 20 W HN -0.181 nan 8.180 nan 0.000 0.603 21 L N 0.797 122.134 121.223 0.189 0.000 2.056 21 L HA -0.135 4.205 4.340 0.000 0.000 0.207 21 L C 2.075 178.975 176.870 0.049 0.000 1.078 21 L CA 1.961 56.861 54.840 0.100 0.000 0.749 21 L CB -0.987 41.115 42.059 0.072 0.000 0.901 21 L HN 0.058 nan 8.230 nan 0.000 0.433 22 Q N -0.799 119.017 119.800 0.027 0.000 2.515 22 Q HA 0.005 4.346 4.340 0.000 0.000 0.212 22 Q C 0.210 176.213 176.000 0.005 0.000 0.970 22 Q CA -0.064 55.741 55.803 0.004 0.000 0.941 22 Q CB 0.036 28.765 28.738 -0.014 0.000 0.998 22 Q HN 0.403 nan 8.270 nan 0.000 0.518 23 L N 2.774 124.014 121.223 0.028 0.000 2.417 23 L HA 0.179 4.519 4.340 0.000 0.000 0.268 23 L C -1.863 175.024 176.870 0.027 0.000 1.158 23 L CA -1.970 52.892 54.840 0.037 0.000 0.819 23 L CB 0.142 42.257 42.059 0.092 0.000 1.112 23 L HN -0.044 nan 8.230 nan 0.000 0.458 24 P HA 0.001 nan 4.420 nan 0.000 0.263 24 P C 0.676 177.974 177.300 -0.004 0.000 1.195 24 P CA 0.699 63.801 63.100 0.003 0.000 0.762 24 P CB 0.827 32.530 31.700 0.005 0.000 0.799 25 G N 2.820 111.605 108.800 -0.025 0.000 2.217 25 G HA2 -0.324 3.636 3.960 0.000 0.000 0.246 25 G HA3 -0.324 3.636 3.960 0.000 0.000 0.246 25 G C 1.056 175.899 174.900 -0.095 0.000 0.990 25 G CA 0.513 45.582 45.100 -0.051 0.000 0.627 25 G HN 0.707 nan 8.290 nan 0.000 0.522 26 A N 0.676 123.453 122.820 -0.072 0.000 1.872 26 A HA 0.533 4.854 4.320 0.000 0.000 0.214 26 A C 2.856 180.347 177.584 -0.154 0.000 1.187 26 A CA 2.741 54.714 52.037 -0.108 0.000 0.614 26 A CB -0.982 18.016 19.000 -0.004 0.000 0.826 26 A HN 1.778 nan 8.150 nan 0.000 0.442 27 A N 0.533 123.297 122.820 -0.093 0.000 1.892 27 A HA -0.265 4.055 4.320 0.000 0.000 0.218 27 A C 1.795 179.301 177.584 -0.131 0.000 1.188 27 A CA 1.949 53.933 52.037 -0.088 0.000 0.631 27 A CB -0.816 18.154 19.000 -0.050 0.000 0.822 27 A HN 0.567 nan 8.150 nan 0.000 0.447 28 D N -0.458 119.862 120.400 -0.133 0.000 2.106 28 D HA -0.193 4.447 4.640 0.000 0.000 0.191 28 D C 2.131 178.285 176.300 -0.243 0.000 0.997 28 D CA 1.643 55.557 54.000 -0.144 0.000 0.834 28 D CB -0.400 40.333 40.800 -0.112 0.000 0.956 28 D HN 0.577 nan 8.370 nan 0.000 0.448 29 Q N 0.204 119.776 119.800 -0.379 0.000 2.084 29 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 29 Q C 2.582 178.008 176.000 -0.956 0.000 0.978 29 Q CA 0.698 56.046 55.803 -0.758 0.000 0.844 29 Q CB 0.001 28.163 28.738 -0.960 0.000 0.898 29 Q HN 0.426 nan 8.270 nan 0.000 0.426 30 I N 0.530 120.752 120.570 -0.581 0.000 2.202 30 I HA -0.238 3.933 4.170 0.000 0.000 0.242 30 I C 2.472 178.519 176.117 -0.117 0.000 1.091 30 I CA 1.056 62.179 61.300 -0.296 0.000 1.368 30 I CB -0.855 37.065 38.000 -0.134 0.000 1.058 30 I HN 0.103 nan 8.210 nan 0.000 0.410 31 A N 1.210 123.963 122.820 -0.111 0.000 1.873 31 A HA -0.239 4.081 4.320 0.000 0.000 0.218 31 A C 2.612 180.185 177.584 -0.018 0.000 1.193 31 A CA 2.334 54.344 52.037 -0.045 0.000 0.629 31 A CB -0.955 18.017 19.000 -0.046 0.000 0.826 31 A HN 0.452 nan 8.150 nan 0.000 0.447 32 A N -1.092 121.688 122.820 -0.067 0.000 1.869 32 A HA -0.226 4.094 4.320 0.000 0.000 0.218 32 A C 2.002 179.682 177.584 0.161 0.000 1.203 32 A CA 1.882 53.922 52.037 0.005 0.000 0.638 32 A CB -1.029 17.937 19.000 -0.056 0.000 0.831 32 A HN 0.768 nan 8.150 nan 0.000 0.450 33 W N -0.313 120.986 121.300 -0.001 0.000 2.388 33 W HA -0.002 4.658 4.660 0.000 0.000 0.294 33 W C 2.925 179.443 176.519 -0.003 0.000 1.212 33 W CA 0.635 57.978 57.345 -0.004 0.000 1.271 33 W CB -1.566 27.888 29.460 -0.009 0.000 1.126 33 W HN 0.393 nan 8.180 nan 0.000 0.535 34 S N 0.088 115.917 115.700 0.214 0.000 2.383 34 S HA -0.179 4.292 4.470 0.000 0.000 0.227 34 S C 2.008 176.662 174.600 0.089 0.000 1.026 34 S CA 1.763 60.039 58.200 0.126 0.000 0.981 34 S CB -0.204 63.043 63.200 0.079 0.000 0.818 34 S HN 0.302 nan 8.310 nan 0.000 0.472 35 K N 0.650 121.100 120.400 0.082 0.000 2.062 35 K HA 0.047 4.367 4.320 0.000 0.000 0.205 35 K C 2.184 178.825 176.600 0.067 0.000 1.051 35 K CA 1.149 57.473 56.287 0.061 0.000 0.941 35 K CB -0.551 31.979 32.500 0.049 0.000 0.719 35 K HN 0.307 nan 8.250 nan 0.000 0.440 36 A N 1.232 124.111 122.820 0.097 0.000 1.908 36 A HA -0.110 4.211 4.320 0.000 0.000 0.218 36 A C 2.281 179.899 177.584 0.056 0.000 1.181 36 A CA 2.030 54.118 52.037 0.085 0.000 0.627 36 A CB -0.729 18.345 19.000 0.124 0.000 0.818 36 A HN 0.521 nan 8.150 nan 0.000 0.445 37 A N -2.503 120.356 122.820 0.064 0.000 2.178 37 A HA 0.229 4.549 4.320 0.000 0.000 0.211 37 A C 0.959 178.562 177.584 0.032 0.000 1.157 37 A CA 1.169 53.227 52.037 0.036 0.000 0.780 37 A CB -0.152 18.870 19.000 0.037 0.000 0.828 37 A HN 0.465 nan 8.150 nan 0.000 0.476 38 D N -1.644 118.779 120.400 0.039 0.000 3.041 38 D HA -0.132 4.508 4.640 0.000 0.000 0.220 38 D C -0.461 175.855 176.300 0.027 0.000 1.157 38 D CA 1.064 55.082 54.000 0.030 0.000 0.876 38 D CB -1.384 39.429 40.800 0.022 0.000 1.107 38 D HN 0.472 nan 8.370 nan 0.000 0.422 39 L N -0.282 120.960 121.223 0.032 0.000 2.371 39 L HA 0.460 4.800 4.340 0.000 0.000 0.262 39 L C 0.156 177.049 176.870 0.037 0.000 1.006 39 L CA -1.049 53.808 54.840 0.029 0.000 0.818 39 L CB 1.746 43.819 42.059 0.023 0.000 1.354 39 L HN -0.290 nan 8.230 nan 0.000 0.415 40 D N 0.906 121.325 120.400 0.032 0.000 2.374 40 D HA 0.287 4.927 4.640 0.000 0.000 0.240 40 D C 0.472 176.796 176.300 0.039 0.000 1.229 40 D CA -0.130 53.890 54.000 0.034 0.000 0.895 40 D CB 1.076 41.891 40.800 0.025 0.000 1.046 40 D HN 0.310 nan 8.370 nan 0.000 0.498 41 L N 3.414 124.668 121.223 0.052 0.000 2.168 41 L HA 0.182 4.522 4.340 0.000 0.000 0.203 41 L C 2.245 179.147 176.870 0.054 0.000 1.078 41 L CA 0.941 55.819 54.840 0.063 0.000 0.780 41 L CB -0.585 41.533 42.059 0.098 0.000 0.939 41 L HN 0.524 nan 8.230 nan 0.000 0.451 42 A N -0.460 122.384 122.820 0.041 0.000 1.883 42 A HA -0.253 4.068 4.320 0.000 0.000 0.217 42 A C 2.503 180.106 177.584 0.032 0.000 1.186 42 A CA 1.930 53.986 52.037 0.032 0.000 0.624 42 A CB -0.538 18.471 19.000 0.016 0.000 0.822 42 A HN 0.326 nan 8.150 nan 0.000 0.444 43 R N -0.597 119.920 120.500 0.028 0.000 2.070 43 R HA -0.021 4.319 4.340 0.000 0.000 0.232 43 R C 1.874 178.191 176.300 0.030 0.000 1.138 43 R CA 1.572 57.687 56.100 0.025 0.000 0.936 43 R CB -0.502 29.810 30.300 0.021 0.000 0.839 43 R HN 0.491 nan 8.270 nan 0.000 0.429 44 L N 0.162 121.404 121.223 0.032 0.000 2.651 44 L HA -0.085 4.256 4.340 0.000 0.000 0.236 44 L C 1.888 178.783 176.870 0.041 0.000 1.173 44 L CA 0.821 55.681 54.840 0.033 0.000 0.843 44 L CB -0.091 41.987 42.059 0.032 0.000 0.964 44 L HN 0.469 nan 8.230 nan 0.000 0.454 45 G N -2.126 106.703 108.800 0.048 0.000 2.762 45 G HA2 -0.013 3.947 3.960 0.000 0.000 0.209 45 G HA3 -0.013 3.947 3.960 0.000 0.000 0.209 45 G C 1.245 176.180 174.900 0.058 0.000 1.134 45 G CA 0.552 45.688 45.100 0.061 0.000 0.781 45 G HN 0.238 nan 8.290 nan 0.000 0.528 46 T N 0.604 115.185 114.554 0.045 0.000 3.523 46 T HA 0.091 4.441 4.350 0.000 0.000 0.216 46 T C 1.222 175.940 174.700 0.029 0.000 0.922 46 T CA 0.887 63.010 62.100 0.037 0.000 1.558 46 T CB -0.371 68.515 68.868 0.030 0.000 1.424 46 T HN 0.050 nan 8.240 nan 0.000 0.452 47 T N 2.425 116.993 114.554 0.023 0.000 3.540 47 T HA 0.710 5.060 4.350 0.000 0.000 0.269 47 T C -0.339 174.373 174.700 0.019 0.000 1.481 47 T CA -0.496 61.616 62.100 0.019 0.000 1.224 47 T CB -0.309 68.568 68.868 0.014 0.000 1.192 47 T HN 0.487 nan 8.240 nan 0.000 0.756 48 A N 1.796 124.629 122.820 0.022 0.000 2.355 48 A HA 0.760 5.080 4.320 0.000 0.000 0.317 48 A C 0.410 178.005 177.584 0.019 0.000 1.094 48 A CA -0.937 51.113 52.037 0.021 0.000 0.764 48 A CB 1.037 20.052 19.000 0.024 0.000 1.230 48 A HN 0.538 nan 8.150 nan 0.000 0.448 49 S N 1.395 117.104 115.700 0.016 0.000 2.565 49 S HA 0.268 4.739 4.470 0.000 0.000 0.276 49 S C 1.108 175.718 174.600 0.015 0.000 1.326 49 S CA 0.263 58.471 58.200 0.014 0.000 1.045 49 S CB 0.680 63.887 63.200 0.011 0.000 0.918 49 S HN 0.740 nan 8.310 nan 0.000 0.505 50 T N 1.243 115.806 114.554 0.015 0.000 2.822 50 T HA -0.181 4.170 4.350 0.000 0.000 0.270 50 T C 1.457 176.166 174.700 0.014 0.000 1.064 50 T CA 1.840 63.949 62.100 0.015 0.000 1.131 50 T CB -0.412 68.464 68.868 0.012 0.000 0.858 50 T HN 0.795 nan 8.240 nan 0.000 0.483 51 E N 1.197 121.404 120.200 0.011 0.000 2.047 51 E HA -0.151 4.199 4.350 0.000 0.000 0.191 51 E C 2.275 178.882 176.600 0.012 0.000 0.987 51 E CA 1.212 57.618 56.400 0.010 0.000 0.799 51 E CB -0.014 29.690 29.700 0.007 0.000 0.752 51 E HN 0.807 nan 8.360 nan 0.000 0.449 52 E N -0.023 120.185 120.200 0.013 0.000 2.478 52 E HA -0.113 4.237 4.350 0.000 0.000 0.198 52 E C 1.662 178.272 176.600 0.016 0.000 1.046 52 E CA 0.564 56.972 56.400 0.014 0.000 0.870 52 E CB -0.007 29.701 29.700 0.013 0.000 0.818 52 E HN 0.357 nan 8.360 nan 0.000 0.527 53 I N 1.007 121.588 120.570 0.018 0.000 2.731 53 I HA -0.048 4.122 4.170 0.000 0.000 0.260 53 I C 0.702 176.831 176.117 0.020 0.000 1.138 53 I CA 0.392 61.704 61.300 0.019 0.000 1.461 53 I CB 0.247 38.261 38.000 0.022 0.000 1.128 53 I HN -0.059 nan 8.210 nan 0.000 0.438 54 T N 2.437 117.004 114.554 0.021 0.000 3.842 54 T HA 0.121 4.472 4.350 0.000 0.000 0.267 54 T C -0.491 174.228 174.700 0.031 0.000 1.173 54 T CA 0.296 62.413 62.100 0.028 0.000 1.142 54 T CB -0.625 68.257 68.868 0.023 0.000 1.191 54 T HN 0.180 nan 8.240 nan 0.000 0.895 55 D N 0.984 121.403 120.400 0.033 0.000 2.333 55 D HA 0.128 4.768 4.640 0.000 0.000 0.225 55 D C 1.156 177.469 176.300 0.022 0.000 1.345 55 D CA -0.521 53.497 54.000 0.030 0.000 0.971 55 D CB 0.671 41.482 40.800 0.019 0.000 1.451 55 D HN 0.100 nan 8.370 nan 0.000 0.561 56 T N 1.462 116.037 114.554 0.035 0.000 2.721 56 T HA -0.176 4.175 4.350 0.000 0.000 0.268 56 T C 1.955 176.621 174.700 -0.056 0.000 1.038 56 T CA 1.624 63.714 62.100 -0.017 0.000 1.145 56 T CB -0.164 68.677 68.868 -0.045 0.000 0.858 56 T HN 0.527 nan 8.240 nan 0.000 0.459 57 A N 0.431 123.231 122.820 -0.034 0.000 2.019 57 A HA 0.043 4.363 4.320 0.000 0.000 0.219 57 A C 2.517 180.085 177.584 -0.026 0.000 1.164 57 A CA 1.182 53.197 52.037 -0.036 0.000 0.644 57 A CB -0.618 18.370 19.000 -0.019 0.000 0.805 57 A HN 0.412 nan 8.150 nan 0.000 0.449 58 V N -1.200 118.706 119.914 -0.013 0.000 2.581 58 V HA 0.017 4.138 4.120 0.000 0.000 0.240 58 V C 2.926 179.016 176.094 -0.008 0.000 1.054 58 V CA 1.166 63.464 62.300 -0.004 0.000 1.076 58 V CB -0.721 31.107 31.823 0.008 0.000 0.748 58 V HN 0.550 nan 8.190 nan 0.000 0.474 59 A N -0.293 122.521 122.820 -0.010 0.000 1.884 59 A HA -0.335 3.985 4.320 0.000 0.000 0.219 59 A C 2.113 179.679 177.584 -0.029 0.000 1.197 59 A CA 2.396 54.426 52.037 -0.010 0.000 0.637 59 A CB -0.561 18.437 19.000 -0.002 0.000 0.827 59 A HN 0.629 nan 8.150 nan 0.000 0.450 60 Q N -0.806 118.958 119.800 -0.059 0.000 1.967 60 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 60 Q C -0.302 175.655 176.000 -0.070 0.000 0.985 60 Q CA 1.761 57.513 55.803 -0.086 0.000 0.839 60 Q CB -1.189 27.466 28.738 -0.138 0.000 0.906 60 Q HN 0.555 nan 8.270 nan 0.000 0.423 61 P HA -0.174 nan 4.420 nan 0.000 0.216 61 P C 1.517 178.800 177.300 -0.029 0.000 1.150 61 P CA 1.050 64.119 63.100 -0.052 0.000 0.837 61 P CB -0.068 31.614 31.700 -0.030 0.000 0.786 62 L N -0.613 120.606 121.223 -0.007 0.000 2.046 62 L HA -0.100 4.241 4.340 0.000 0.000 0.208 62 L C 2.568 179.443 176.870 0.009 0.000 1.077 62 L CA 1.512 56.363 54.840 0.018 0.000 0.747 62 L CB -1.217 40.857 42.059 0.024 0.000 0.896 62 L HN -0.195 nan 8.230 nan 0.000 0.432 63 I N -1.775 118.789 120.570 -0.010 0.000 2.127 63 I HA -0.319 3.851 4.170 0.000 0.000 0.241 63 I C 2.294 178.389 176.117 -0.037 0.000 1.075 63 I CA 1.383 62.674 61.300 -0.015 0.000 1.334 63 I CB -0.343 37.644 38.000 -0.021 0.000 1.040 63 I HN 0.042 nan 8.210 nan 0.000 0.405 64 V N 0.909 120.785 119.914 -0.063 0.000 2.343 64 V HA -0.317 3.803 4.120 0.000 0.000 0.247 64 V C 2.677 178.700 176.094 -0.118 0.000 1.051 64 V CA 1.903 64.139 62.300 -0.107 0.000 1.036 64 V CB -1.184 30.555 31.823 -0.139 0.000 0.654 64 V HN 0.514 nan 8.190 nan 0.000 0.451 65 A N 0.331 123.118 122.820 -0.056 0.000 1.873 65 A HA -0.221 4.099 4.320 0.000 0.000 0.218 65 A C 2.463 180.083 177.584 0.059 0.000 1.193 65 A CA 2.565 54.643 52.037 0.069 0.000 0.629 65 A CB -1.021 18.076 19.000 0.162 0.000 0.826 65 A HN 0.602 nan 8.150 nan 0.000 0.447 66 A N -1.382 121.429 122.820 -0.015 0.000 1.902 66 A HA -0.089 4.231 4.320 0.000 0.000 0.217 66 A C 2.310 179.743 177.584 -0.251 0.000 1.181 66 A CA 2.371 54.334 52.037 -0.122 0.000 0.623 66 A CB -1.307 17.669 19.000 -0.041 0.000 0.818 66 A HN 0.463 nan 8.150 nan 0.000 0.443 67 T N 0.460 114.913 114.554 -0.168 0.000 2.708 67 T HA -0.087 4.263 4.350 0.000 0.000 0.266 67 T C 1.813 176.265 174.700 -0.413 0.000 1.037 67 T CA 1.566 63.527 62.100 -0.231 0.000 1.146 67 T CB -0.363 68.430 68.868 -0.125 0.000 0.865 67 T HN 0.384 nan 8.240 nan 0.000 0.435 68 L N 0.329 121.397 121.223 -0.258 0.000 2.072 68 L HA 0.044 4.384 4.340 0.000 0.000 0.205 68 L C 2.486 179.298 176.870 -0.097 0.000 1.079 68 L CA 0.883 55.620 54.840 -0.172 0.000 0.752 68 L CB -0.630 41.350 42.059 -0.131 0.000 0.906 68 L HN 0.222 nan 8.230 nan 0.000 0.436 69 L N -0.114 121.067 121.223 -0.071 0.000 2.129 69 L HA -0.253 4.088 4.340 0.000 0.000 0.212 69 L C 2.786 179.382 176.870 -0.458 0.000 1.087 69 L CA 1.249 55.987 54.840 -0.170 0.000 0.757 69 L CB -0.658 41.288 42.059 -0.189 0.000 0.896 69 L HN 0.290 nan 8.230 nan 0.000 0.434 70 A N -0.765 121.602 122.820 -0.755 0.000 1.874 70 A HA -0.232 4.088 4.320 0.000 0.000 0.214 70 A C 2.107 179.478 177.584 -0.355 0.000 1.189 70 A CA 1.414 52.909 52.037 -0.903 0.000 0.615 70 A CB -0.702 17.849 19.000 -0.749 0.000 0.830 70 A HN 0.515 nan 8.150 nan 0.000 0.443 71 H N -0.392 118.273 119.070 -0.675 0.000 2.353 71 H HA -0.145 4.411 4.556 0.000 0.000 0.300 71 H C 2.101 177.328 175.328 -0.168 0.000 1.090 71 H CA 2.193 57.932 56.048 -0.514 0.000 1.327 71 H CB -0.266 29.046 29.762 -0.749 0.000 1.383 71 H HN 0.536 nan 8.280 nan 0.000 0.508 72 Q N -0.446 119.200 119.800 -0.257 0.000 2.112 72 Q HA -0.238 4.102 4.340 0.000 0.000 0.206 72 Q C 2.172 178.090 176.000 -0.137 0.000 0.987 72 Q CA 2.061 57.758 55.803 -0.176 0.000 0.858 72 Q CB -0.025 28.700 28.738 -0.023 0.000 0.905 72 Q HN 0.516 nan 8.270 nan 0.000 0.420 73 E N -0.172 119.993 120.200 -0.058 0.000 2.107 73 E HA -0.151 4.199 4.350 0.000 0.000 0.191 73 E C 1.661 178.285 176.600 0.041 0.000 0.982 73 E CA 0.576 57.008 56.400 0.055 0.000 0.809 73 E CB -0.266 29.576 29.700 0.236 0.000 0.756 73 E HN 0.326 nan 8.360 nan 0.000 0.459 74 L N 0.382 121.616 121.223 0.020 0.000 2.017 74 L HA -0.001 4.339 4.340 0.000 0.000 0.208 74 L C 2.149 178.998 176.870 -0.035 0.000 1.073 74 L CA 2.254 57.125 54.840 0.051 0.000 0.745 74 L CB -1.220 40.938 42.059 0.166 0.000 0.894 74 L HN 0.168 nan 8.230 nan 0.000 0.432 75 A N -0.361 122.340 122.820 -0.198 0.000 1.851 75 A HA -0.265 4.055 4.320 0.000 0.000 0.216 75 A C 2.521 180.070 177.584 -0.058 0.000 1.195 75 A CA 1.892 53.833 52.037 -0.161 0.000 0.622 75 A CB -0.831 17.996 19.000 -0.289 0.000 0.831 75 A HN 0.466 nan 8.150 nan 0.000 0.444 76 R N -0.459 120.008 120.500 -0.054 0.000 2.153 76 R HA -0.180 4.160 4.340 0.000 0.000 0.252 76 R C 2.210 178.518 176.300 0.012 0.000 1.158 76 R CA 1.927 58.022 56.100 -0.009 0.000 0.975 76 R CB -0.271 30.030 30.300 0.001 0.000 0.871 76 R HN 0.529 nan 8.270 nan 0.000 0.450 77 R N -1.236 119.277 120.500 0.021 0.000 2.276 77 R HA -0.017 4.324 4.340 0.000 0.000 0.203 77 R C 1.153 177.472 176.300 0.032 0.000 1.017 77 R CA 0.584 56.704 56.100 0.034 0.000 1.010 77 R CB -0.177 30.154 30.300 0.051 0.000 0.900 77 R HN 0.354 nan 8.270 nan 0.000 0.469 78 C N -0.628 118.689 119.300 0.028 0.000 4.392 78 C HA -0.143 4.318 4.460 0.000 0.000 0.280 78 C C 1.965 176.978 174.990 0.038 0.000 1.381 78 C CA 0.213 59.251 59.018 0.033 0.000 1.871 78 C CB -2.259 25.501 27.740 0.033 0.000 1.323 78 C HN 0.373 nan 8.230 nan 0.000 0.772 79 V N -0.114 119.826 119.914 0.043 0.000 2.407 79 V HA -0.192 3.928 4.120 0.000 0.000 0.248 79 V C 1.905 178.026 176.094 0.046 0.000 1.055 79 V CA 2.474 64.801 62.300 0.046 0.000 1.049 79 V CB -0.230 31.628 31.823 0.057 0.000 0.662 79 V HN 0.718 nan 8.190 nan 0.000 0.455 80 L N 0.565 121.821 121.223 0.056 0.000 2.660 80 L HA 0.277 4.618 4.340 0.000 0.000 0.238 80 L C 1.073 177.969 176.870 0.043 0.000 1.161 80 L CA -0.291 54.584 54.840 0.058 0.000 0.937 80 L CB -0.553 41.558 42.059 0.086 0.000 1.122 80 L HN 0.244 nan 8.230 nan 0.000 0.435 81 A N 0.251 123.091 122.820 0.033 0.000 2.491 81 A HA 0.429 4.749 4.320 0.000 0.000 0.261 81 A C 1.414 178.975 177.584 -0.038 0.000 1.101 81 A CA 0.620 52.674 52.037 0.028 0.000 0.772 81 A CB -0.178 18.844 19.000 0.038 0.000 1.043 81 A HN 0.588 nan 8.150 nan 0.000 0.501 82 G N 1.904 110.635 108.800 -0.115 0.000 2.136 82 G HA2 -0.190 3.771 3.960 0.000 0.000 0.242 82 G HA3 -0.190 3.771 3.960 0.000 0.000 0.242 82 G C 0.082 174.659 174.900 -0.538 0.000 0.989 82 G CA 0.441 45.246 45.100 -0.490 0.000 0.682 82 G HN 0.705 nan 8.290 nan 0.000 0.522 83 K N 0.901 121.188 120.400 -0.187 0.000 2.164 83 K HA 0.445 4.766 4.320 0.000 0.000 0.258 83 K C -0.546 176.150 176.600 0.159 0.000 0.951 83 K CA -0.828 55.486 56.287 0.044 0.000 0.844 83 K CB 1.341 33.872 32.500 0.053 0.000 1.099 83 K HN 0.105 nan 8.250 nan 0.000 0.435 84 D N 1.324 121.831 120.400 0.177 0.000 2.351 84 D HA 0.152 4.792 4.640 0.000 0.000 0.251 84 D C -0.350 175.981 176.300 0.052 0.000 1.137 84 D CA -0.094 53.980 54.000 0.123 0.000 0.879 84 D CB 1.008 41.771 40.800 -0.062 0.000 1.181 84 D HN -0.022 nan 8.370 nan 0.000 0.448 85 V N 3.673 123.616 119.914 0.048 0.000 2.487 85 V HA 0.427 4.547 4.120 0.000 0.000 0.298 85 V C 0.011 176.091 176.094 -0.022 0.000 1.028 85 V CA -0.851 61.462 62.300 0.022 0.000 0.860 85 V CB 1.943 33.793 31.823 0.046 0.000 0.991 85 V HN 0.429 nan 8.190 nan 0.000 0.427 86 I N 5.274 125.814 120.570 -0.050 0.000 2.509 86 I HA 0.731 4.901 4.170 0.000 0.000 0.293 86 I C -1.239 174.846 176.117 -0.052 0.000 1.020 86 I CA -0.517 60.720 61.300 -0.104 0.000 1.088 86 I CB 1.877 39.731 38.000 -0.244 0.000 1.267 86 I HN 0.397 nan 8.210 nan 0.000 0.430 87 V N 6.626 126.517 119.914 -0.038 0.000 2.588 87 V HA 0.892 5.012 4.120 0.000 0.000 0.304 87 V C -0.340 175.781 176.094 0.046 0.000 1.042 87 V CA -0.495 61.820 62.300 0.025 0.000 0.877 87 V CB 1.369 33.208 31.823 0.027 0.000 0.996 87 V HN 0.840 nan 8.190 nan 0.000 0.425 88 A N 2.900 125.791 122.820 0.119 0.000 2.459 88 A HA 0.907 5.227 4.320 0.000 0.000 0.296 88 A C -0.195 177.618 177.584 0.383 0.000 1.039 88 A CA -0.079 52.074 52.037 0.193 0.000 0.698 88 A CB 1.828 20.844 19.000 0.027 0.000 1.261 88 A HN 1.200 nan 8.150 nan 0.000 0.405 89 G N 0.095 109.112 108.800 0.362 0.000 2.420 89 G HA2 0.542 4.502 3.960 0.000 0.000 0.331 89 G HA3 0.542 4.502 3.960 0.000 0.000 0.331 89 G C -0.949 174.116 174.900 0.275 0.000 1.168 89 G CA -0.494 44.772 45.100 0.277 0.000 0.936 89 G HN 0.953 nan 8.290 nan 0.000 0.479 90 H N 1.223 120.243 119.070 -0.083 0.000 2.562 90 H HA 0.469 5.026 4.556 0.000 0.000 0.314 90 H C 1.201 176.452 175.328 -0.128 0.000 1.079 90 H CA 1.199 57.100 56.048 -0.246 0.000 1.349 90 H CB 1.243 30.606 29.762 -0.666 0.000 1.432 90 H HN 0.828 nan 8.280 nan 0.000 0.479 91 S N 2.314 117.750 115.700 -0.441 0.000 4.157 91 S HA -0.356 4.114 4.470 0.000 0.000 0.539 91 S C 1.632 176.203 174.600 -0.049 0.000 1.854 91 S CA 2.340 60.417 58.200 -0.205 0.000 4.235 91 S CB -1.501 61.672 63.200 -0.044 0.000 0.383 91 S HN 0.493 nan 8.310 nan 0.000 0.457 92 V N 2.789 122.682 119.914 -0.036 0.000 2.358 92 V HA 0.033 4.153 4.120 0.000 0.000 0.246 92 V C 2.898 178.944 176.094 -0.080 0.000 1.047 92 V CA 2.466 64.711 62.300 -0.091 0.000 1.035 92 V CB -1.782 29.981 31.823 -0.100 0.000 0.658 92 V HN 0.986 nan 8.190 nan 0.000 0.452 93 G N -0.477 108.300 108.800 -0.038 0.000 2.549 93 G HA2 -0.278 3.682 3.960 0.000 0.000 0.222 93 G HA3 -0.278 3.682 3.960 0.000 0.000 0.222 93 G C 1.400 176.291 174.900 -0.014 0.000 1.100 93 G CA 0.939 46.029 45.100 -0.015 0.000 0.739 93 G HN 0.596 nan 8.290 nan 0.000 0.577 94 E N -0.259 119.908 120.200 -0.054 0.000 2.118 94 E HA -0.095 4.255 4.350 0.000 0.000 0.195 94 E C 2.431 178.875 176.600 -0.260 0.000 0.992 94 E CA 0.546 56.875 56.400 -0.118 0.000 0.804 94 E CB -0.127 29.454 29.700 -0.200 0.000 0.741 94 E HN 0.549 nan 8.360 nan 0.000 0.458 95 I N 0.776 121.208 120.570 -0.230 0.000 2.226 95 I HA -0.261 3.909 4.170 0.000 0.000 0.245 95 I C 2.468 178.524 176.117 -0.101 0.000 1.100 95 I CA 0.969 62.151 61.300 -0.197 0.000 1.374 95 I CB -0.221 37.700 38.000 -0.132 0.000 1.057 95 I HN 0.080 nan 8.210 nan 0.000 0.413 96 A N 0.441 123.207 122.820 -0.090 0.000 1.968 96 A HA -0.005 4.315 4.320 0.000 0.000 0.217 96 A C 2.497 180.047 177.584 -0.056 0.000 1.169 96 A CA 1.418 53.398 52.037 -0.096 0.000 0.638 96 A CB -0.570 18.369 19.000 -0.101 0.000 0.812 96 A HN 0.410 nan 8.150 nan 0.000 0.446 97 A N -1.156 121.682 122.820 0.030 0.000 1.898 97 A HA -0.028 4.292 4.320 0.000 0.000 0.216 97 A C 2.039 179.713 177.584 0.149 0.000 1.181 97 A CA 1.408 53.502 52.037 0.095 0.000 0.620 97 A CB -0.789 18.317 19.000 0.176 0.000 0.819 97 A HN 0.488 nan 8.150 nan 0.000 0.442 98 Y N 0.116 120.385 120.300 -0.051 0.000 2.165 98 Y HA -0.171 4.379 4.550 0.000 0.000 0.286 98 Y C 2.933 178.783 175.900 -0.084 0.000 1.155 98 Y CA 0.504 58.572 58.100 -0.054 0.000 1.164 98 Y CB -0.966 37.471 38.460 -0.037 0.000 0.978 98 Y HN 0.344 nan 8.280 nan 0.000 0.513 99 A N -0.143 122.709 122.820 0.054 0.000 1.898 99 A HA -0.123 4.198 4.320 0.000 0.000 0.216 99 A C 2.314 179.827 177.584 -0.118 0.000 1.181 99 A CA 1.538 53.545 52.037 -0.049 0.000 0.620 99 A CB -1.022 17.917 19.000 -0.103 0.000 0.819 99 A HN 0.427 nan 8.150 nan 0.000 0.442 100 I N -0.148 120.293 120.570 -0.214 0.000 2.286 100 I HA -0.238 3.932 4.170 0.000 0.000 0.248 100 I C 2.500 178.490 176.117 -0.212 0.000 1.115 100 I CA 1.126 62.169 61.300 -0.428 0.000 1.392 100 I CB -0.160 37.521 38.000 -0.532 0.000 1.065 100 I HN 0.325 nan 8.210 nan 0.000 0.418 101 A N 0.518 123.268 122.820 -0.117 0.000 2.259 101 A HA 0.336 4.656 4.320 0.000 0.000 0.208 101 A C 1.745 179.273 177.584 -0.094 0.000 1.201 101 A CA 0.585 52.565 52.037 -0.095 0.000 0.824 101 A CB -0.873 18.071 19.000 -0.093 0.000 0.838 101 A HN 0.562 nan 8.150 nan 0.000 0.485 102 G N -1.296 107.459 108.800 -0.075 0.000 2.249 102 G HA2 -0.258 3.702 3.960 0.000 0.000 0.273 102 G HA3 -0.258 3.702 3.960 0.000 0.000 0.273 102 G C 0.767 175.636 174.900 -0.051 0.000 1.036 102 G CA 0.518 45.588 45.100 -0.050 0.000 0.824 102 G HN 0.622 nan 8.290 nan 0.000 0.504 103 V N 0.132 120.005 119.914 -0.069 0.000 2.500 103 V HA 0.245 4.365 4.120 0.000 0.000 0.243 103 V C 1.641 177.721 176.094 -0.022 0.000 1.039 103 V CA 1.896 64.150 62.300 -0.078 0.000 1.053 103 V CB -0.247 31.459 31.823 -0.195 0.000 0.695 103 V HN 0.765 nan 8.190 nan 0.000 0.463 104 I N -2.148 118.425 120.570 0.006 0.000 2.957 104 I HA 0.867 5.038 4.170 0.000 0.000 0.310 104 I C -0.199 175.907 176.117 -0.018 0.000 1.063 104 I CA -1.181 60.121 61.300 0.003 0.000 1.033 104 I CB 1.943 39.955 38.000 0.020 0.000 1.230 104 I HN -0.036 nan 8.210 nan 0.000 0.447 105 A N 2.643 125.447 122.820 -0.025 0.000 2.371 105 A HA 0.644 4.965 4.320 0.000 0.000 0.257 105 A C 1.293 178.827 177.584 -0.083 0.000 1.089 105 A CA 0.178 52.200 52.037 -0.025 0.000 0.794 105 A CB 0.820 19.818 19.000 -0.003 0.000 1.029 105 A HN 1.173 nan 8.150 nan 0.000 0.488 106 A N 1.781 124.556 122.820 -0.074 0.000 1.884 106 A HA -0.267 4.053 4.320 0.000 0.000 0.219 106 A C 1.739 179.002 177.584 -0.535 0.000 1.197 106 A CA 2.478 54.380 52.037 -0.226 0.000 0.637 106 A CB -0.886 18.119 19.000 0.007 0.000 0.827 106 A HN 0.973 nan 8.150 nan 0.000 0.450 107 D N -0.077 120.122 120.400 -0.335 0.000 2.104 107 D HA -0.195 4.445 4.640 0.000 0.000 0.194 107 D C 1.085 177.204 176.300 -0.302 0.000 0.994 107 D CA 1.679 55.427 54.000 -0.419 0.000 0.830 107 D CB -0.960 39.886 40.800 0.076 0.000 0.959 107 D HN 0.396 nan 8.370 nan 0.000 0.452 108 D N 0.837 121.136 120.400 -0.169 0.000 2.144 108 D HA -0.054 4.586 4.640 0.000 0.000 0.199 108 D C 2.175 178.389 176.300 -0.145 0.000 0.984 108 D CA 1.855 55.785 54.000 -0.117 0.000 0.834 108 D CB -0.502 40.257 40.800 -0.069 0.000 0.955 108 D HN 0.383 nan 8.370 nan 0.000 0.465 109 A N 0.503 123.205 122.820 -0.197 0.000 1.877 109 A HA -0.152 4.168 4.320 0.000 0.000 0.216 109 A C 2.527 179.987 177.584 -0.208 0.000 1.186 109 A CA 1.413 53.340 52.037 -0.184 0.000 0.620 109 A CB -0.810 18.064 19.000 -0.210 0.000 0.822 109 A HN 0.148 nan 8.150 nan 0.000 0.443 110 V N -0.027 119.687 119.914 -0.333 0.000 2.332 110 V HA -0.274 3.846 4.120 0.000 0.000 0.248 110 V C 3.051 179.056 176.094 -0.148 0.000 1.055 110 V CA 2.022 64.151 62.300 -0.285 0.000 1.038 110 V CB -1.355 30.204 31.823 -0.439 0.000 0.651 110 V HN 0.623 nan 8.190 nan 0.000 0.450 111 A N -0.348 122.392 122.820 -0.132 0.000 1.933 111 A HA -0.194 4.126 4.320 0.000 0.000 0.218 111 A C 2.155 179.720 177.584 -0.032 0.000 1.175 111 A CA 2.081 54.082 52.037 -0.060 0.000 0.628 111 A CB -0.522 18.450 19.000 -0.048 0.000 0.814 111 A HN 0.464 nan 8.150 nan 0.000 0.444 112 L N -0.812 120.391 121.223 -0.033 0.000 2.217 112 L HA 0.116 4.457 4.340 0.000 0.000 0.211 112 L C 2.539 179.451 176.870 0.069 0.000 1.107 112 L CA 1.652 56.516 54.840 0.038 0.000 0.783 112 L CB -0.446 41.631 42.059 0.030 0.000 0.919 112 L HN 0.315 nan 8.230 nan 0.000 0.442 113 A N -0.795 122.012 122.820 -0.021 0.000 1.968 113 A HA 0.070 4.390 4.320 0.000 0.000 0.217 113 A C 2.401 179.946 177.584 -0.065 0.000 1.169 113 A CA 1.183 53.182 52.037 -0.063 0.000 0.638 113 A CB -0.776 18.167 19.000 -0.096 0.000 0.812 113 A HN 0.476 nan 8.150 nan 0.000 0.446 114 A N -0.785 122.010 122.820 -0.041 0.000 1.898 114 A HA -0.041 4.279 4.320 0.000 0.000 0.216 114 A C 2.277 179.848 177.584 -0.022 0.000 1.181 114 A CA 2.158 54.176 52.037 -0.031 0.000 0.620 114 A CB -1.097 17.894 19.000 -0.015 0.000 0.819 114 A HN 0.396 nan 8.150 nan 0.000 0.442 115 T N -0.739 113.820 114.554 0.010 0.000 2.777 115 T HA -0.124 4.226 4.350 0.000 0.000 0.266 115 T C 2.056 176.762 174.700 0.010 0.000 1.040 115 T CA 1.422 63.545 62.100 0.040 0.000 1.141 115 T CB -0.224 68.704 68.868 0.099 0.000 0.868 115 T HN 0.541 nan 8.240 nan 0.000 0.444 116 R N 0.569 121.047 120.500 -0.037 0.000 2.094 116 R HA -0.125 4.215 4.340 0.000 0.000 0.239 116 R C 2.708 178.849 176.300 -0.265 0.000 1.137 116 R CA 1.933 57.857 56.100 -0.294 0.000 0.943 116 R CB -0.818 29.201 30.300 -0.470 0.000 0.850 116 R HN 0.445 nan 8.270 nan 0.000 0.433 117 G N -0.437 108.243 108.800 -0.200 0.000 2.421 117 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 117 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 117 G C 1.513 176.345 174.900 -0.113 0.000 1.171 117 G CA 0.801 45.795 45.100 -0.177 0.000 0.775 117 G HN 0.513 nan 8.290 nan 0.000 0.543 118 A N 0.556 123.333 122.820 -0.071 0.000 1.883 118 A HA -0.045 4.275 4.320 0.000 0.000 0.217 118 A C 2.267 179.830 177.584 -0.035 0.000 1.186 118 A CA 2.021 54.036 52.037 -0.037 0.000 0.624 118 A CB -0.360 18.629 19.000 -0.018 0.000 0.822 118 A HN 0.282 nan 8.150 nan 0.000 0.444 119 E N -0.458 119.716 120.200 -0.043 0.000 2.072 119 E HA -0.141 4.209 4.350 0.000 0.000 0.191 119 E C 2.105 178.673 176.600 -0.052 0.000 0.985 119 E CA 1.213 57.594 56.400 -0.031 0.000 0.801 119 E CB -0.404 29.291 29.700 -0.008 0.000 0.750 119 E HN 0.709 nan 8.360 nan 0.000 0.452 120 M N 0.090 119.621 119.600 -0.114 0.000 2.159 120 M HA -0.153 4.327 4.480 0.000 0.000 0.263 120 M C 2.298 178.586 176.300 -0.019 0.000 1.063 120 M CA 1.478 56.708 55.300 -0.117 0.000 1.110 120 M CB -0.225 32.200 32.600 -0.292 0.000 1.374 120 M HN 0.051 nan 8.290 nan 0.000 0.411 121 A N 0.577 123.385 122.820 -0.020 0.000 1.873 121 A HA -0.176 4.145 4.320 0.000 0.000 0.215 121 A C 2.073 179.673 177.584 0.027 0.000 1.186 121 A CA 1.675 53.725 52.037 0.022 0.000 0.616 121 A CB -0.497 18.507 19.000 0.007 0.000 0.823 121 A HN 0.409 nan 8.150 nan 0.000 0.442 122 K N -0.225 120.183 120.400 0.014 0.000 2.044 122 K HA -0.168 4.152 4.320 0.000 0.000 0.210 122 K C 2.261 178.879 176.600 0.030 0.000 1.049 122 K CA 1.360 57.658 56.287 0.018 0.000 0.927 122 K CB -0.407 32.101 32.500 0.013 0.000 0.713 122 K HN 0.448 nan 8.250 nan 0.000 0.443 123 A N 0.942 123.784 122.820 0.036 0.000 1.978 123 A HA -0.198 4.122 4.320 0.000 0.000 0.220 123 A C 2.347 179.975 177.584 0.073 0.000 1.170 123 A CA 1.579 53.651 52.037 0.058 0.000 0.636 123 A CB -0.938 18.099 19.000 0.062 0.000 0.810 123 A HN 0.458 nan 8.150 nan 0.000 0.448 124 C N -1.098 118.244 119.300 0.070 0.000 2.435 124 C HA 0.156 4.617 4.460 0.000 0.000 0.279 124 C C 3.001 178.004 174.990 0.021 0.000 1.321 124 C CA 0.504 59.553 59.018 0.052 0.000 1.752 124 C CB -1.283 26.500 27.740 0.071 0.000 1.959 124 C HN 0.699 nan 8.230 nan 0.000 0.500 125 A N 0.380 123.216 122.820 0.026 0.000 2.235 125 A HA 0.005 4.325 4.320 0.000 0.000 0.208 125 A C 1.951 179.547 177.584 0.020 0.000 1.172 125 A CA 1.570 53.617 52.037 0.016 0.000 0.786 125 A CB -0.547 18.462 19.000 0.016 0.000 0.804 125 A HN 0.599 nan 8.150 nan 0.000 0.479 126 T N -0.525 114.049 114.554 0.034 0.000 2.668 126 T HA 0.034 4.384 4.350 0.000 0.000 0.258 126 T C 0.564 175.289 174.700 0.040 0.000 1.051 126 T CA 1.265 63.393 62.100 0.046 0.000 1.155 126 T CB -0.019 68.897 68.868 0.078 0.000 0.864 126 T HN 0.502 nan 8.240 nan 0.000 0.413 127 E N 1.015 121.235 120.200 0.034 0.000 2.292 127 E HA 0.337 4.687 4.350 0.000 0.000 0.272 127 E C -2.831 173.724 176.600 -0.075 0.000 0.881 127 E CA -2.507 53.895 56.400 0.004 0.000 0.754 127 E CB 1.828 31.568 29.700 0.066 0.000 1.201 127 E HN -0.012 nan 8.360 nan 0.000 0.425 128 P HA 0.015 nan 4.420 nan 0.000 0.263 128 P C -0.794 176.388 177.300 -0.197 0.000 1.276 128 P CA 0.103 63.136 63.100 -0.112 0.000 0.986 128 P CB -0.206 31.448 31.700 -0.077 0.000 1.105 129 T N 0.586 114.987 114.554 -0.256 0.000 2.907 129 T HA 0.871 5.221 4.350 0.000 0.000 0.290 129 T C 0.027 174.554 174.700 -0.287 0.000 1.066 129 T CA -0.799 61.077 62.100 -0.373 0.000 1.012 129 T CB 2.497 70.969 68.868 -0.660 0.000 1.184 129 T HN 0.375 nan 8.240 nan 0.000 0.522 130 G N -0.079 108.548 108.800 -0.289 0.000 2.634 130 G HA2 0.616 4.576 3.960 0.000 0.000 0.309 130 G HA3 0.616 4.576 3.960 0.000 0.000 0.309 130 G C -1.811 172.943 174.900 -0.244 0.000 1.299 130 G CA -1.161 43.778 45.100 -0.269 0.000 0.798 130 G HN 0.846 nan 8.290 nan 0.000 0.490 131 M N 0.269 119.736 119.600 -0.222 0.000 2.518 131 M HA 0.621 5.101 4.480 0.000 0.000 0.300 131 M C -1.118 175.121 176.300 -0.102 0.000 1.175 131 M CA -0.741 54.470 55.300 -0.148 0.000 0.890 131 M CB 2.654 35.163 32.600 -0.151 0.000 1.710 131 M HN 0.364 nan 8.290 nan 0.000 0.453 132 S N 1.364 117.025 115.700 -0.064 0.000 2.672 132 S HA 0.678 5.148 4.470 0.000 0.000 0.291 132 S C -0.533 174.050 174.600 -0.028 0.000 1.145 132 S CA -0.862 57.310 58.200 -0.047 0.000 1.013 132 S CB 1.864 65.038 63.200 -0.044 0.000 1.017 132 S HN 0.784 nan 8.310 nan 0.000 0.487 133 A N 2.465 125.270 122.820 -0.025 0.000 2.462 133 A HA 0.567 4.887 4.320 0.000 0.000 0.243 133 A C -0.202 177.376 177.584 -0.010 0.000 1.076 133 A CA -0.276 51.752 52.037 -0.015 0.000 0.773 133 A CB 0.129 19.118 19.000 -0.019 0.000 1.010 133 A HN 0.722 nan 8.150 nan 0.000 0.493 134 V N 4.416 124.329 119.914 -0.002 0.000 2.327 134 V HA 0.175 4.295 4.120 0.000 0.000 0.272 134 V C -0.699 175.398 176.094 0.004 0.000 1.019 134 V CA -0.268 62.033 62.300 0.001 0.000 0.814 134 V CB 0.525 32.350 31.823 0.004 0.000 1.040 134 V HN 0.695 nan 8.190 nan 0.000 0.440 135 L N 4.485 125.708 121.223 0.001 0.000 2.456 135 L HA 0.573 4.913 4.340 0.000 0.000 0.277 135 L C 1.087 177.960 176.870 0.005 0.000 1.124 135 L CA 1.078 55.920 54.840 0.003 0.000 0.880 135 L CB 0.378 42.436 42.059 -0.001 0.000 1.192 135 L HN 0.636 nan 8.230 nan 0.000 0.463 136 G N 1.311 110.116 108.800 0.008 0.000 2.552 136 G HA2 0.647 4.607 3.960 0.000 0.000 0.324 136 G HA3 0.647 4.607 3.960 0.000 0.000 0.324 136 G C 0.219 175.124 174.900 0.008 0.000 1.217 136 G CA -0.038 45.067 45.100 0.009 0.000 0.989 136 G HN 0.682 nan 8.290 nan 0.000 0.490 137 G N -1.115 107.690 108.800 0.008 0.000 2.930 137 G HA2 0.331 4.291 3.960 0.000 0.000 0.209 137 G HA3 0.331 4.291 3.960 0.000 0.000 0.209 137 G C -0.674 174.231 174.900 0.008 0.000 2.018 137 G CA 0.089 45.194 45.100 0.007 0.000 0.751 137 G HN 0.579 nan 8.290 nan 0.000 0.770 138 D N 0.180 120.585 120.400 0.008 0.000 2.316 138 D HA 0.162 4.802 4.640 0.000 0.000 0.245 138 D C 1.227 177.533 176.300 0.010 0.000 1.171 138 D CA -0.228 53.777 54.000 0.008 0.000 0.856 138 D CB 1.510 42.314 40.800 0.007 0.000 1.090 138 D HN 0.438 nan 8.370 nan 0.000 0.476 139 E N 1.976 122.183 120.200 0.012 0.000 2.086 139 E HA -0.245 4.105 4.350 0.000 0.000 0.200 139 E C 1.021 177.629 176.600 0.013 0.000 1.012 139 E CA 1.608 58.016 56.400 0.014 0.000 0.812 139 E CB 0.314 30.023 29.700 0.015 0.000 0.743 139 E HN 0.530 nan 8.360 nan 0.000 0.453 140 T N 0.697 115.258 114.554 0.011 0.000 2.708 140 T HA -0.167 4.183 4.350 0.000 0.000 0.266 140 T C 1.572 176.278 174.700 0.010 0.000 1.037 140 T CA 1.608 63.714 62.100 0.010 0.000 1.146 140 T CB -0.254 68.619 68.868 0.009 0.000 0.865 140 T HN 0.305 nan 8.240 nan 0.000 0.435 141 E N 0.324 120.530 120.200 0.009 0.000 2.110 141 E HA -0.094 4.256 4.350 0.000 0.000 0.193 141 E C 2.299 178.905 176.600 0.010 0.000 0.988 141 E CA 0.956 57.361 56.400 0.009 0.000 0.804 141 E CB -0.160 29.545 29.700 0.007 0.000 0.745 141 E HN 0.279 nan 8.360 nan 0.000 0.458 142 V N 1.219 121.139 119.914 0.011 0.000 2.453 142 V HA -0.195 3.925 4.120 0.000 0.000 0.247 142 V C 2.198 178.300 176.094 0.015 0.000 1.048 142 V CA 1.183 63.490 62.300 0.012 0.000 1.049 142 V CB -0.348 31.482 31.823 0.013 0.000 0.672 142 V HN 0.256 nan 8.190 nan 0.000 0.457 143 L N -0.160 121.073 121.223 0.016 0.000 2.093 143 L HA -0.107 4.234 4.340 0.000 0.000 0.208 143 L C 2.615 179.495 176.870 0.016 0.000 1.085 143 L CA 1.431 56.282 54.840 0.018 0.000 0.755 143 L CB -0.633 41.437 42.059 0.018 0.000 0.904 143 L HN 0.301 nan 8.230 nan 0.000 0.435 144 S N -0.370 115.338 115.700 0.013 0.000 2.399 144 S HA -0.194 4.276 4.470 0.000 0.000 0.231 144 S C 2.055 176.663 174.600 0.012 0.000 1.022 144 S CA 1.179 59.386 58.200 0.012 0.000 0.983 144 S CB -0.211 62.995 63.200 0.010 0.000 0.803 144 S HN 0.256 nan 8.310 nan 0.000 0.480 145 R N 1.505 122.012 120.500 0.012 0.000 2.093 145 R HA 0.203 4.543 4.340 0.000 0.000 0.224 145 R C 1.941 178.250 176.300 0.014 0.000 1.101 145 R CA 1.019 57.126 56.100 0.011 0.000 0.979 145 R CB -0.707 29.598 30.300 0.009 0.000 0.877 145 R HN 0.393 nan 8.270 nan 0.000 0.441 146 L N 0.285 121.518 121.223 0.017 0.000 2.201 146 L HA -0.059 4.281 4.340 0.000 0.000 0.212 146 L C 2.081 178.966 176.870 0.025 0.000 1.105 146 L CA 1.084 55.937 54.840 0.022 0.000 0.775 146 L CB -0.536 41.538 42.059 0.025 0.000 0.913 146 L HN 0.250 nan 8.230 nan 0.000 0.440 147 E N 0.556 120.769 120.200 0.022 0.000 2.023 147 E HA -0.262 4.088 4.350 0.000 0.000 0.196 147 E C 2.177 178.789 176.600 0.020 0.000 1.003 147 E CA 1.471 57.883 56.400 0.021 0.000 0.809 147 E CB -0.172 29.538 29.700 0.017 0.000 0.755 147 E HN 0.592 nan 8.360 nan 0.000 0.449 148 Q N 0.105 119.915 119.800 0.017 0.000 2.112 148 Q HA -0.178 4.162 4.340 0.000 0.000 0.206 148 Q C 1.915 177.925 176.000 0.017 0.000 0.987 148 Q CA 1.200 57.011 55.803 0.015 0.000 0.858 148 Q CB -0.095 28.650 28.738 0.012 0.000 0.905 148 Q HN 0.126 nan 8.270 nan 0.000 0.420 149 L N 0.557 121.791 121.223 0.019 0.000 2.591 149 L HA 0.036 4.376 4.340 0.000 0.000 0.228 149 L C -0.497 176.392 176.870 0.033 0.000 1.133 149 L CA 0.463 55.315 54.840 0.021 0.000 0.880 149 L CB 0.116 42.184 42.059 0.015 0.000 1.033 149 L HN 0.089 nan 8.230 nan 0.000 0.450 150 D N 0.868 121.290 120.400 0.038 0.000 2.812 150 D HA -0.198 4.442 4.640 0.000 0.000 0.237 150 D C -0.591 175.756 176.300 0.078 0.000 1.162 150 D CA 0.919 54.951 54.000 0.053 0.000 0.740 150 D CB -0.812 40.022 40.800 0.057 0.000 1.000 150 D HN 0.148 nan 8.370 nan 0.000 0.416 151 L N -0.638 120.624 121.223 0.065 0.000 2.388 151 L HA 0.585 4.926 4.340 0.000 0.000 0.264 151 L C 0.311 177.223 176.870 0.070 0.000 0.998 151 L CA -1.185 53.700 54.840 0.075 0.000 0.817 151 L CB 2.222 44.307 42.059 0.044 0.000 1.338 151 L HN -0.235 nan 8.230 nan 0.000 0.414 152 V N 2.085 122.052 119.914 0.088 0.000 2.509 152 V HA 0.287 4.407 4.120 0.000 0.000 0.284 152 V C -2.145 173.988 176.094 0.065 0.000 1.047 152 V CA -1.658 60.689 62.300 0.077 0.000 0.952 152 V CB 1.417 33.299 31.823 0.099 0.000 0.988 152 V HN 0.591 nan 8.190 nan 0.000 0.469 153 P HA 0.171 nan 4.420 nan 0.000 0.259 153 P C 0.476 177.811 177.300 0.058 0.000 1.635 153 P CA 0.099 63.228 63.100 0.050 0.000 1.199 153 P CB 0.491 32.217 31.700 0.043 0.000 1.850 154 A N 3.268 126.129 122.820 0.068 0.000 1.929 154 A HA -0.065 4.255 4.320 0.000 0.000 0.216 154 A C 0.884 178.487 177.584 0.032 0.000 1.176 154 A CA 1.215 53.303 52.037 0.087 0.000 0.628 154 A CB -0.340 18.738 19.000 0.129 0.000 0.816 154 A HN 0.346 nan 8.150 nan 0.000 0.444 155 N N -0.117 118.608 118.700 0.042 0.000 2.342 155 N HA 0.458 5.198 4.740 0.000 0.000 0.293 155 N C -1.010 174.546 175.510 0.077 0.000 1.026 155 N CA -0.263 52.819 53.050 0.054 0.000 0.857 155 N CB 1.397 39.950 38.487 0.110 0.000 1.256 155 N HN 0.202 nan 8.380 nan 0.000 0.484 156 R N 1.799 122.357 120.500 0.097 0.000 2.312 156 R HA 0.356 4.696 4.340 0.000 0.000 0.310 156 R C 0.170 176.575 176.300 0.175 0.000 1.064 156 R CA -0.467 55.697 56.100 0.106 0.000 0.983 156 R CB 0.519 30.865 30.300 0.077 0.000 1.139 156 R HN 0.450 nan 8.270 nan 0.000 0.536 157 N N 0.924 119.734 118.700 0.184 0.000 2.349 157 N HA 0.076 4.817 4.740 0.000 0.000 0.180 157 N C 0.258 175.925 175.510 0.263 0.000 1.024 157 N CA 0.693 53.915 53.050 0.286 0.000 0.869 157 N CB 0.437 39.015 38.487 0.150 0.000 1.022 157 N HN 0.485 nan 8.380 nan 0.000 0.433 158 A N -0.280 122.628 122.820 0.145 0.000 2.524 158 A HA 0.806 5.127 4.320 0.000 0.000 0.289 158 A C -1.259 176.365 177.584 0.066 0.000 1.248 158 A CA -0.457 51.642 52.037 0.104 0.000 0.712 158 A CB 0.425 19.477 19.000 0.088 0.000 1.312 158 A HN 0.108 nan 8.150 nan 0.000 0.441 159 A N -0.695 122.154 122.820 0.048 0.000 2.451 159 A HA 0.506 4.827 4.320 0.000 0.000 0.266 159 A C 1.385 178.988 177.584 0.031 0.000 1.119 159 A CA 0.836 52.893 52.037 0.034 0.000 0.786 159 A CB -1.117 17.898 19.000 0.025 0.000 1.061 159 A HN 2.761 nan 8.150 nan 0.000 0.503 160 G N 1.604 110.421 108.800 0.028 0.000 2.179 160 G HA2 -0.219 3.741 3.960 0.000 0.000 0.260 160 G HA3 -0.219 3.741 3.960 0.000 0.000 0.260 160 G C 0.128 175.042 174.900 0.025 0.000 0.977 160 G CA 0.550 45.663 45.100 0.023 0.000 0.641 160 G HN 0.865 nan 8.290 nan 0.000 0.533 161 Q N 0.332 120.153 119.800 0.034 0.000 2.413 161 Q HA 0.570 4.910 4.340 0.000 0.000 0.258 161 Q C -0.456 175.569 176.000 0.043 0.000 1.037 161 Q CA -0.513 55.310 55.803 0.034 0.000 0.764 161 Q CB 1.325 30.085 28.738 0.038 0.000 1.217 161 Q HN 0.345 nan 8.270 nan 0.000 0.490 162 I N 2.306 122.895 120.570 0.032 0.000 2.509 162 I HA 0.425 4.595 4.170 0.000 0.000 0.293 162 I C -0.079 176.054 176.117 0.027 0.000 1.020 162 I CA -0.982 60.339 61.300 0.035 0.000 1.088 162 I CB 1.901 39.919 38.000 0.029 0.000 1.267 162 I HN 0.193 nan 8.210 nan 0.000 0.430 163 V N 4.635 124.569 119.914 0.033 0.000 2.394 163 V HA 0.671 4.791 4.120 0.000 0.000 0.282 163 V C 0.524 176.633 176.094 0.025 0.000 1.031 163 V CA -0.613 61.702 62.300 0.024 0.000 0.881 163 V CB 1.544 33.386 31.823 0.032 0.000 0.982 163 V HN 0.900 nan 8.190 nan 0.000 0.451 164 A N 4.113 126.940 122.820 0.011 0.000 2.303 164 A HA 0.955 5.276 4.320 0.000 0.000 0.317 164 A C 0.010 177.594 177.584 -0.001 0.000 1.149 164 A CA -0.109 51.935 52.037 0.012 0.000 0.822 164 A CB 1.199 20.202 19.000 0.005 0.000 1.131 164 A HN 1.423 nan 8.150 nan 0.000 0.493 165 A N 0.687 123.517 122.820 0.017 0.000 2.515 165 A HA 0.963 5.284 4.320 0.000 0.000 0.298 165 A C 0.054 177.654 177.584 0.028 0.000 1.059 165 A CA 0.135 52.171 52.037 -0.001 0.000 0.698 165 A CB 1.361 20.380 19.000 0.031 0.000 1.289 165 A HN 2.670 nan 8.150 nan 0.000 0.404 166 G N 0.425 109.184 108.800 -0.069 0.000 2.398 166 G HA2 0.353 4.313 3.960 0.000 0.000 0.251 166 G HA3 0.353 4.313 3.960 0.000 0.000 0.251 166 G C -1.142 173.546 174.900 -0.354 0.000 1.277 166 G CA -0.995 44.037 45.100 -0.114 0.000 0.927 166 G HN 0.800 nan 8.290 nan 0.000 0.477 167 R N 0.296 120.623 120.500 -0.288 0.000 2.537 167 R HA 0.354 4.694 4.340 0.000 0.000 0.280 167 R C 1.630 177.832 176.300 -0.163 0.000 1.058 167 R CA -0.345 55.596 56.100 -0.264 0.000 1.057 167 R CB 0.689 30.919 30.300 -0.117 0.000 0.973 167 R HN 0.407 nan 8.270 nan 0.000 0.438 168 L N 1.757 122.883 121.223 -0.161 0.000 2.079 168 L HA -0.256 4.085 4.340 0.000 0.000 0.210 168 L C 2.450 179.275 176.870 -0.075 0.000 1.081 168 L CA 1.999 56.770 54.840 -0.115 0.000 0.752 168 L CB -0.725 41.271 42.059 -0.106 0.000 0.896 168 L HN 0.873 nan 8.230 nan 0.000 0.433 169 T N -2.592 111.925 114.554 -0.062 0.000 2.746 169 T HA -0.171 4.179 4.350 0.000 0.000 0.267 169 T C 1.910 176.592 174.700 -0.029 0.000 1.039 169 T CA 1.043 63.120 62.100 -0.038 0.000 1.142 169 T CB -0.440 68.412 68.868 -0.026 0.000 0.866 169 T HN 0.346 nan 8.240 nan 0.000 0.444 170 A N 1.363 124.165 122.820 -0.030 0.000 1.968 170 A HA 0.262 4.583 4.320 0.000 0.000 0.217 170 A C 2.399 179.970 177.584 -0.022 0.000 1.169 170 A CA 0.964 52.991 52.037 -0.016 0.000 0.638 170 A CB -0.787 18.213 19.000 -0.001 0.000 0.812 170 A HN 0.528 nan 8.150 nan 0.000 0.446 171 L N -0.924 120.275 121.223 -0.040 0.000 2.156 171 L HA -0.109 4.231 4.340 0.000 0.000 0.208 171 L C 2.576 179.425 176.870 -0.034 0.000 1.095 171 L CA 1.163 55.979 54.840 -0.041 0.000 0.770 171 L CB -0.378 41.644 42.059 -0.062 0.000 0.914 171 L HN 0.439 nan 8.230 nan 0.000 0.439 172 E N 0.613 120.792 120.200 -0.035 0.000 2.110 172 E HA -0.224 4.126 4.350 0.000 0.000 0.193 172 E C 2.059 178.647 176.600 -0.020 0.000 0.988 172 E CA 1.115 57.498 56.400 -0.028 0.000 0.804 172 E CB 0.168 29.851 29.700 -0.028 0.000 0.745 172 E HN 0.427 nan 8.360 nan 0.000 0.458 173 K N 0.364 120.754 120.400 -0.017 0.000 2.148 173 K HA -0.066 4.255 4.320 0.000 0.000 0.204 173 K C 2.257 178.852 176.600 -0.009 0.000 1.050 173 K CA 0.413 56.694 56.287 -0.011 0.000 0.942 173 K CB -0.001 32.495 32.500 -0.007 0.000 0.724 173 K HN 0.147 nan 8.250 nan 0.000 0.446 174 L N 0.413 121.629 121.223 -0.011 0.000 2.005 174 L HA -0.193 4.148 4.340 0.000 0.000 0.207 174 L C 2.408 179.272 176.870 -0.010 0.000 1.072 174 L CA 1.268 56.102 54.840 -0.009 0.000 0.744 174 L CB -0.401 41.652 42.059 -0.010 0.000 0.895 174 L HN 0.189 nan 8.230 nan 0.000 0.433 175 A N -0.297 122.514 122.820 -0.014 0.000 1.883 175 A HA -0.287 4.033 4.320 0.000 0.000 0.217 175 A C 2.000 179.577 177.584 -0.011 0.000 1.186 175 A CA 1.993 54.022 52.037 -0.014 0.000 0.624 175 A CB -0.672 18.317 19.000 -0.019 0.000 0.822 175 A HN 0.544 nan 8.150 nan 0.000 0.444 176 E N -0.889 119.305 120.200 -0.011 0.000 2.219 176 E HA -0.157 4.193 4.350 0.000 0.000 0.198 176 E C -0.184 176.412 176.600 -0.006 0.000 0.998 176 E CA 1.198 57.593 56.400 -0.009 0.000 0.818 176 E CB -0.017 29.678 29.700 -0.009 0.000 0.741 176 E HN 0.687 nan 8.360 nan 0.000 0.477 177 D N -0.507 119.890 120.400 -0.005 0.000 2.354 177 D HA 0.136 4.776 4.640 0.000 0.000 0.230 177 D C -2.834 173.464 176.300 -0.003 0.000 1.361 177 D CA -1.577 52.421 54.000 -0.004 0.000 0.992 177 D CB 1.132 41.931 40.800 -0.002 0.000 1.409 177 D HN -0.230 nan 8.370 nan 0.000 0.573 178 P HA 0.400 nan 4.420 nan 0.000 0.282 178 P C -2.618 174.682 177.300 0.000 0.000 1.259 178 P CA -1.716 61.383 63.100 -0.001 0.000 0.826 178 P CB 0.253 31.952 31.700 -0.002 0.000 1.064 179 P HA 0.168 nan 4.420 nan 0.000 0.276 179 P C -0.303 176.998 177.300 0.003 0.000 1.243 179 P CA -0.142 62.960 63.100 0.003 0.000 0.768 179 P CB 0.246 31.949 31.700 0.005 0.000 0.856 180 A N 4.202 127.024 122.820 0.003 0.000 2.609 180 A HA -0.062 4.258 4.320 0.000 0.000 0.232 180 A C 0.763 178.348 177.584 0.002 0.000 1.041 180 A CA 0.401 52.440 52.037 0.002 0.000 0.753 180 A CB -0.654 18.347 19.000 0.002 0.000 0.966 180 A HN 0.664 nan 8.150 nan 0.000 0.510 181 K N -1.552 118.849 120.400 0.002 0.000 3.393 181 K HA -0.082 4.238 4.320 0.000 0.000 0.272 181 K C -0.147 176.455 176.600 0.002 0.000 1.004 181 K CA 0.753 57.041 56.287 0.002 0.000 0.764 181 K CB -1.875 30.627 32.500 0.003 0.000 1.373 181 K HN 1.927 nan 8.250 nan 0.000 0.458 182 A N 0.701 123.522 122.820 0.002 0.000 2.608 182 A HA 0.746 5.066 4.320 0.000 0.000 0.292 182 A C -1.045 176.539 177.584 -0.000 0.000 1.066 182 A CA -0.981 51.057 52.037 0.002 0.000 0.676 182 A CB 1.330 20.332 19.000 0.003 0.000 1.277 182 A HN 0.268 nan 8.150 nan 0.000 0.413 183 R N -0.483 120.016 120.500 -0.001 0.000 2.892 183 R HA 0.802 5.143 4.340 0.000 0.000 0.265 183 R C -1.470 174.827 176.300 -0.006 0.000 1.025 183 R CA -0.866 55.232 56.100 -0.004 0.000 0.982 183 R CB 2.380 32.677 30.300 -0.005 0.000 1.185 183 R HN 0.442 nan 8.270 nan 0.000 0.484 184 V N 1.686 121.595 119.914 -0.009 0.000 2.569 184 V HA 0.476 4.596 4.120 0.000 0.000 0.301 184 V C -0.655 175.430 176.094 -0.016 0.000 1.044 184 V CA -0.764 61.529 62.300 -0.012 0.000 0.874 184 V CB 1.887 33.702 31.823 -0.013 0.000 1.002 184 V HN 0.630 nan 8.190 nan 0.000 0.424 185 R N 2.919 123.407 120.500 -0.019 0.000 2.473 185 R HA 0.641 4.981 4.340 0.000 0.000 0.303 185 R C -0.093 176.188 176.300 -0.031 0.000 1.002 185 R CA -0.545 55.541 56.100 -0.023 0.000 0.884 185 R CB 1.968 32.255 30.300 -0.021 0.000 1.173 185 R HN 0.869 nan 8.270 nan 0.000 0.464 186 A N 5.692 128.491 122.820 -0.036 0.000 2.639 186 A HA 0.117 4.437 4.320 0.000 0.000 0.295 186 A C 0.401 177.954 177.584 -0.052 0.000 1.443 186 A CA -0.098 51.910 52.037 -0.048 0.000 1.117 186 A CB -0.500 18.471 19.000 -0.049 0.000 1.098 186 A HN 0.689 nan 8.150 nan 0.000 0.552 187 L N 2.106 123.295 121.223 -0.056 0.000 2.540 187 L HA 0.088 4.429 4.340 0.000 0.000 0.276 187 L C 1.419 178.248 176.870 -0.068 0.000 1.212 187 L CA 0.141 54.948 54.840 -0.055 0.000 0.893 187 L CB 0.339 42.366 42.059 -0.054 0.000 1.138 187 L HN 0.692 nan 8.230 nan 0.000 0.491 188 G N 4.327 113.099 108.800 -0.048 0.000 2.852 188 G HA2 0.379 4.340 3.960 0.000 0.000 0.280 188 G HA3 0.379 4.340 3.960 0.000 0.000 0.280 188 G C -0.059 174.814 174.900 -0.046 0.000 0.731 188 G CA -0.174 44.899 45.100 -0.046 0.000 2.037 188 G HN 0.473 nan 8.290 nan 0.000 0.560 189 V N -0.986 118.867 119.914 -0.102 0.000 2.823 189 V HA 0.805 4.926 4.120 0.000 0.000 0.312 189 V C 0.761 176.738 176.094 -0.195 0.000 1.072 189 V CA -0.506 61.711 62.300 -0.138 0.000 0.937 189 V CB 1.601 33.246 31.823 -0.296 0.000 1.013 189 V HN 0.397 nan 8.190 nan 0.000 0.430 190 A N 2.252 125.020 122.820 -0.087 0.000 2.239 190 A HA 0.687 5.007 4.320 0.000 0.000 0.209 190 A C 1.136 178.653 177.584 -0.112 0.000 1.171 190 A CA 1.086 53.096 52.037 -0.044 0.000 0.768 190 A CB -0.831 18.211 19.000 0.070 0.000 0.790 190 A HN 1.966 nan 8.150 nan 0.000 0.478 191 G N -2.939 105.652 108.800 -0.348 0.000 2.548 191 G HA2 0.524 4.485 3.960 0.000 0.000 0.301 191 G HA3 0.524 4.485 3.960 0.000 0.000 0.301 191 G C -0.923 173.622 174.900 -0.591 0.000 1.349 191 G CA -0.037 44.865 45.100 -0.329 0.000 0.792 191 G HN 0.821 nan 8.290 nan 0.000 0.481 192 A N 0.379 123.009 122.820 -0.318 0.000 2.910 192 A HA 0.682 5.002 4.320 0.000 0.000 0.316 192 A C -0.097 177.511 177.584 0.041 0.000 1.493 192 A CA -0.576 51.333 52.037 -0.212 0.000 1.150 192 A CB -0.984 17.907 19.000 -0.181 0.000 1.159 192 A HN 0.438 nan 8.150 nan 0.000 0.526 193 F N 1.182 121.153 119.950 0.035 0.000 2.496 193 F HA 0.154 4.682 4.527 0.000 0.000 0.344 193 F C 1.389 177.256 175.800 0.112 0.000 1.155 193 F CA 0.072 58.084 58.000 0.020 0.000 1.302 193 F CB 0.276 39.310 39.000 0.057 0.000 1.159 193 F HN 0.668 nan 8.300 nan 0.000 0.595 194 H N -0.825 118.368 119.070 0.206 0.000 2.862 194 H HA -0.161 4.396 4.556 0.000 0.000 0.290 194 H C 0.175 175.568 175.328 0.109 0.000 1.211 194 H CA 0.760 56.873 56.048 0.109 0.000 1.140 194 H CB -1.978 27.833 29.762 0.081 0.000 1.341 194 H HN 0.758 nan 8.280 nan 0.000 0.392 195 T N -4.050 110.618 114.554 0.190 0.000 2.858 195 T HA 0.417 4.767 4.350 0.000 0.000 0.285 195 T C 1.114 175.874 174.700 0.101 0.000 1.052 195 T CA -0.673 61.533 62.100 0.177 0.000 1.009 195 T CB 2.581 71.638 68.868 0.315 0.000 1.241 195 T HN -0.026 nan 8.240 nan 0.000 0.542 196 E N -0.237 119.952 120.200 -0.018 0.000 2.338 196 E HA 0.108 4.458 4.350 0.000 0.000 0.197 196 E C 0.974 177.474 176.600 -0.166 0.000 1.007 196 E CA 0.648 56.964 56.400 -0.140 0.000 0.849 196 E CB -0.823 28.730 29.700 -0.244 0.000 0.774 196 E HN 0.687 nan 8.360 nan 0.000 0.506 197 F N -0.538 119.422 119.950 0.017 0.000 2.724 197 F HA -0.088 4.439 4.527 0.000 0.000 0.297 197 F C 1.411 177.221 175.800 0.018 0.000 1.200 197 F CA 0.409 58.418 58.000 0.016 0.000 1.468 197 F CB 0.035 39.044 39.000 0.015 0.000 1.116 197 F HN 0.069 nan 8.300 nan 0.000 0.599 198 M N -0.931 118.747 119.600 0.130 0.000 2.356 198 M HA 0.299 4.779 4.480 0.000 0.000 0.262 198 M C 2.090 178.404 176.300 0.024 0.000 1.097 198 M CA -0.065 55.276 55.300 0.067 0.000 0.991 198 M CB -1.152 31.456 32.600 0.013 0.000 1.450 198 M HN 0.130 nan 8.290 nan 0.000 0.495 199 A N 2.033 124.863 122.820 0.017 0.000 1.884 199 A HA -0.137 4.183 4.320 0.000 0.000 0.219 199 A C -0.393 177.201 177.584 0.017 0.000 1.197 199 A CA 1.923 53.964 52.037 0.006 0.000 0.637 199 A CB -2.025 16.967 19.000 -0.013 0.000 0.827 199 A HN 0.311 nan 8.150 nan 0.000 0.450 200 P HA -0.086 nan 4.420 nan 0.000 0.219 200 P C 1.380 178.694 177.300 0.023 0.000 1.146 200 P CA 1.658 64.772 63.100 0.024 0.000 0.808 200 P CB -0.110 31.609 31.700 0.031 0.000 0.779 201 A N -1.343 121.488 122.820 0.017 0.000 2.119 201 A HA -0.073 4.248 4.320 0.000 0.000 0.216 201 A C 1.977 179.593 177.584 0.053 0.000 1.152 201 A CA 0.654 52.696 52.037 0.009 0.000 0.708 201 A CB -1.332 17.640 19.000 -0.048 0.000 0.805 201 A HN 0.113 nan 8.150 nan 0.000 0.460 202 L N 0.445 121.702 121.223 0.055 0.000 1.994 202 L HA -0.157 4.183 4.340 0.000 0.000 0.208 202 L C 1.697 178.623 176.870 0.093 0.000 1.071 202 L CA 2.590 57.485 54.840 0.091 0.000 0.745 202 L CB -0.583 41.508 42.059 0.055 0.000 0.892 202 L HN 0.417 nan 8.230 nan 0.000 0.431 203 D N -0.843 119.588 120.400 0.052 0.000 2.117 203 D HA -0.126 4.514 4.640 0.000 0.000 0.197 203 D C 2.136 178.458 176.300 0.036 0.000 0.987 203 D CA 1.327 55.345 54.000 0.031 0.000 0.829 203 D CB -0.775 40.036 40.800 0.018 0.000 0.961 203 D HN 0.446 nan 8.370 nan 0.000 0.460 204 G N -0.159 108.674 108.800 0.056 0.000 2.418 204 G HA2 -0.274 3.687 3.960 0.000 0.000 0.217 204 G HA3 -0.274 3.687 3.960 0.000 0.000 0.217 204 G C 1.372 176.335 174.900 0.104 0.000 1.158 204 G CA 0.333 45.469 45.100 0.061 0.000 0.771 204 G HN 0.209 nan 8.290 nan 0.000 0.545 205 F N 2.427 122.352 119.950 -0.042 0.000 2.128 205 F HA 0.205 4.732 4.527 0.000 0.000 0.295 205 F C 2.744 178.519 175.800 -0.043 0.000 1.100 205 F CA 0.870 58.838 58.000 -0.052 0.000 1.260 205 F CB -0.543 38.416 39.000 -0.069 0.000 1.009 205 F HN 0.220 nan 8.300 nan 0.000 0.476 206 A N 0.525 123.257 122.820 -0.146 0.000 1.940 206 A HA -0.087 4.234 4.320 0.000 0.000 0.219 206 A C 2.454 179.931 177.584 -0.177 0.000 1.176 206 A CA 1.955 53.860 52.037 -0.220 0.000 0.631 206 A CB -1.576 17.371 19.000 -0.088 0.000 0.814 206 A HN 0.499 nan 8.150 nan 0.000 0.446 207 A N -0.209 122.552 122.820 -0.099 0.000 1.883 207 A HA 0.123 4.443 4.320 0.000 0.000 0.217 207 A C 2.506 180.037 177.584 -0.088 0.000 1.186 207 A CA 2.275 54.270 52.037 -0.071 0.000 0.624 207 A CB -0.986 17.994 19.000 -0.033 0.000 0.822 207 A HN 1.072 nan 8.150 nan 0.000 0.444 208 A N -0.416 122.343 122.820 -0.102 0.000 1.897 208 A HA 0.283 4.603 4.320 0.000 0.000 0.215 208 A C 2.493 179.983 177.584 -0.157 0.000 1.181 208 A CA 1.731 53.709 52.037 -0.097 0.000 0.620 208 A CB -1.000 17.968 19.000 -0.053 0.000 0.821 208 A HN 1.072 nan 8.150 nan 0.000 0.443 209 A N 0.069 122.713 122.820 -0.292 0.000 1.948 209 A HA 0.062 4.383 4.320 0.000 0.000 0.220 209 A C 2.452 179.926 177.584 -0.184 0.000 1.177 209 A CA 2.301 54.138 52.037 -0.332 0.000 0.636 209 A CB -0.906 17.749 19.000 -0.575 0.000 0.815 209 A HN 1.034 nan 8.150 nan 0.000 0.449 210 A N -0.309 122.421 122.820 -0.150 0.000 1.897 210 A HA -0.080 4.240 4.320 0.000 0.000 0.215 210 A C 1.623 179.167 177.584 -0.067 0.000 1.181 210 A CA 1.088 53.069 52.037 -0.093 0.000 0.620 210 A CB -0.471 18.482 19.000 -0.078 0.000 0.821 210 A HN 0.559 nan 8.150 nan 0.000 0.443 211 N N 0.102 118.762 118.700 -0.066 0.000 2.471 211 N HA 0.136 4.876 4.740 0.000 0.000 0.205 211 N C -0.604 174.882 175.510 -0.040 0.000 1.251 211 N CA 0.453 53.476 53.050 -0.045 0.000 0.843 211 N CB 0.054 38.519 38.487 -0.038 0.000 1.044 211 N HN 0.440 nan 8.380 nan 0.000 0.461 212 I N 0.492 121.034 120.570 -0.046 0.000 2.509 212 I HA 0.289 4.459 4.170 0.000 0.000 0.293 212 I C 0.164 176.265 176.117 -0.027 0.000 1.020 212 I CA -0.833 60.444 61.300 -0.038 0.000 1.088 212 I CB 1.963 39.933 38.000 -0.050 0.000 1.267 212 I HN -0.078 nan 8.210 nan 0.000 0.430 213 A N 4.216 127.026 122.820 -0.018 0.000 2.448 213 A HA 0.540 4.860 4.320 0.000 0.000 0.239 213 A C 0.015 177.592 177.584 -0.011 0.000 1.080 213 A CA 0.353 52.383 52.037 -0.011 0.000 0.779 213 A CB 0.551 19.549 19.000 -0.004 0.000 1.026 213 A HN 0.688 nan 8.150 nan 0.000 0.499 214 T N -0.867 113.681 114.554 -0.009 0.000 2.894 214 T HA 0.669 5.019 4.350 0.000 0.000 0.309 214 T C -0.904 173.789 174.700 -0.012 0.000 1.208 214 T CA 0.398 62.491 62.100 -0.012 0.000 1.016 214 T CB 1.509 70.367 68.868 -0.016 0.000 1.192 214 T HN 1.857 nan 8.240 nan 0.000 0.491 215 A N 2.020 124.829 122.820 -0.019 0.000 2.587 215 A HA 0.703 5.023 4.320 0.000 0.000 0.293 215 A C -1.456 176.109 177.584 -0.031 0.000 1.087 215 A CA -0.778 51.251 52.037 -0.013 0.000 0.692 215 A CB 1.283 20.284 19.000 0.002 0.000 1.291 215 A HN 0.734 nan 8.150 nan 0.000 0.407 216 D N 2.751 123.140 120.400 -0.018 0.000 2.350 216 D HA 0.369 5.009 4.640 0.000 0.000 0.249 216 D C -2.051 174.232 176.300 -0.029 0.000 1.119 216 D CA -0.333 53.650 54.000 -0.029 0.000 0.886 216 D CB 0.843 41.638 40.800 -0.009 0.000 1.195 216 D HN 0.312 nan 8.370 nan 0.000 0.437 217 P HA -0.000 nan 4.420 nan 0.000 0.267 217 P C 0.249 177.519 177.300 -0.049 0.000 1.201 217 P CA -0.053 63.000 63.100 -0.077 0.000 0.775 217 P CB 0.600 32.235 31.700 -0.108 0.000 0.854 218 T N -0.735 113.765 114.554 -0.090 0.000 3.092 218 T HA 0.462 4.812 4.350 0.000 0.000 0.258 218 T C 0.486 175.099 174.700 -0.145 0.000 1.031 218 T CA 0.066 62.070 62.100 -0.161 0.000 0.925 218 T CB 0.238 68.927 68.868 -0.299 0.000 1.036 218 T HN 0.668 nan 8.240 nan 0.000 0.544 219 A N 0.732 123.498 122.820 -0.089 0.000 2.566 219 A HA 0.653 4.973 4.320 0.000 0.000 0.292 219 A C -0.277 177.275 177.584 -0.053 0.000 1.112 219 A CA -0.820 51.179 52.037 -0.062 0.000 0.707 219 A CB 0.635 19.604 19.000 -0.051 0.000 1.302 219 A HN 0.080 nan 8.150 nan 0.000 0.409 220 T N 1.680 116.208 114.554 -0.044 0.000 2.765 220 T HA 0.340 4.690 4.350 0.000 0.000 0.284 220 T C -0.250 174.405 174.700 -0.074 0.000 0.946 220 T CA 0.615 62.683 62.100 -0.054 0.000 1.185 220 T CB -0.564 68.261 68.868 -0.071 0.000 0.887 220 T HN 0.699 nan 8.240 nan 0.000 0.532 221 L N 5.979 127.159 121.223 -0.071 0.000 2.305 221 L HA 0.551 4.891 4.340 0.000 0.000 0.284 221 L C -0.778 176.067 176.870 -0.041 0.000 1.013 221 L CA -0.538 54.263 54.840 -0.064 0.000 0.819 221 L CB 0.697 42.683 42.059 -0.123 0.000 1.227 221 L HN 0.544 nan 8.230 nan 0.000 0.417 222 L N 3.434 124.648 121.223 -0.013 0.000 2.379 222 L HA 0.571 4.911 4.340 0.000 0.000 0.269 222 L C 0.299 177.212 176.870 0.072 0.000 1.084 222 L CA -0.488 54.348 54.840 -0.008 0.000 0.802 222 L CB 1.690 43.705 42.059 -0.074 0.000 1.175 222 L HN 0.747 nan 8.230 nan 0.000 0.448 223 S N 0.622 116.358 115.700 0.060 0.000 2.473 223 S HA 0.268 4.738 4.470 0.000 0.000 0.307 223 S C 0.608 175.250 174.600 0.070 0.000 1.094 223 S CA -0.783 57.481 58.200 0.107 0.000 1.070 223 S CB 1.076 64.338 63.200 0.103 0.000 1.019 223 S HN 0.591 nan 8.310 nan 0.000 0.480 224 N N 3.217 121.969 118.700 0.087 0.000 2.513 224 N HA -0.085 4.655 4.740 0.000 0.000 0.187 224 N C 1.637 177.169 175.510 0.038 0.000 1.056 224 N CA 0.629 53.715 53.050 0.060 0.000 0.907 224 N CB -0.393 38.103 38.487 0.016 0.000 0.954 224 N HN 0.751 nan 8.380 nan 0.000 0.445 225 R N 0.852 121.381 120.500 0.049 0.000 2.066 225 R HA -0.109 4.231 4.340 0.000 0.000 0.232 225 R C 0.182 176.500 176.300 0.029 0.000 1.131 225 R CA 2.065 58.192 56.100 0.044 0.000 0.955 225 R CB 0.185 30.517 30.300 0.054 0.000 0.851 225 R HN 0.237 nan 8.270 nan 0.000 0.432 226 D N -3.636 116.777 120.400 0.021 0.000 2.497 226 D HA 0.134 4.774 4.640 0.000 0.000 0.256 226 D C 0.791 177.085 176.300 -0.009 0.000 1.273 226 D CA 0.457 54.462 54.000 0.008 0.000 0.812 226 D CB 0.276 41.082 40.800 0.011 0.000 1.190 226 D HN 0.327 nan 8.370 nan 0.000 0.524 227 G N 0.743 109.533 108.800 -0.017 0.000 2.155 227 G HA2 -0.294 3.666 3.960 0.000 0.000 0.257 227 G HA3 -0.294 3.666 3.960 0.000 0.000 0.257 227 G C 0.148 175.025 174.900 -0.038 0.000 0.983 227 G CA 0.293 45.361 45.100 -0.053 0.000 0.676 227 G HN 0.320 nan 8.290 nan 0.000 0.528 228 K N 0.984 121.377 120.400 -0.012 0.000 2.154 228 K HA 0.402 4.722 4.320 0.000 0.000 0.264 228 K C -1.967 174.631 176.600 -0.002 0.000 1.008 228 K CA -1.752 54.534 56.287 -0.001 0.000 0.937 228 K CB 0.942 33.445 32.500 0.005 0.000 1.002 228 K HN 0.180 nan 8.250 nan 0.000 0.469 229 P HA 0.066 nan 4.420 nan 0.000 0.272 229 P C -0.398 176.895 177.300 -0.011 0.000 1.230 229 P CA -0.308 62.788 63.100 -0.008 0.000 0.788 229 P CB 0.558 32.264 31.700 0.010 0.000 0.949 230 V N 2.148 122.043 119.914 -0.032 0.000 2.398 230 V HA 0.158 4.278 4.120 0.000 0.000 0.286 230 V C 1.597 177.660 176.094 -0.053 0.000 1.026 230 V CA -0.030 62.244 62.300 -0.044 0.000 0.868 230 V CB 0.908 32.683 31.823 -0.081 0.000 0.982 230 V HN 0.694 nan 8.190 nan 0.000 0.443 231 T N 0.966 115.498 114.554 -0.036 0.000 2.837 231 T HA 0.023 4.373 4.350 0.000 0.000 0.248 231 T C 0.985 175.661 174.700 -0.041 0.000 1.033 231 T CA 0.767 62.849 62.100 -0.030 0.000 1.150 231 T CB -0.036 68.823 68.868 -0.015 0.000 0.865 231 T HN 0.700 nan 8.240 nan 0.000 0.425 232 S N 0.657 116.333 115.700 -0.040 0.000 2.617 232 S HA 0.737 5.207 4.470 0.000 0.000 0.283 232 S C 1.541 176.102 174.600 -0.064 0.000 1.189 232 S CA -0.378 57.797 58.200 -0.042 0.000 1.036 232 S CB 1.540 64.724 63.200 -0.026 0.000 1.014 232 S HN 0.431 nan 8.310 nan 0.000 0.522 233 A N 2.847 125.629 122.820 -0.063 0.000 1.883 233 A HA 0.121 4.441 4.320 0.000 0.000 0.217 233 A C 2.425 179.982 177.584 -0.046 0.000 1.186 233 A CA 2.010 54.002 52.037 -0.074 0.000 0.624 233 A CB -1.762 17.206 19.000 -0.054 0.000 0.822 233 A HN 1.470 nan 8.150 nan 0.000 0.444 234 A N -0.065 122.738 122.820 -0.029 0.000 1.873 234 A HA 0.052 4.373 4.320 0.000 0.000 0.218 234 A C 2.567 180.147 177.584 -0.006 0.000 1.193 234 A CA 2.665 54.693 52.037 -0.016 0.000 0.629 234 A CB -1.280 17.712 19.000 -0.014 0.000 0.826 234 A HN 1.222 nan 8.150 nan 0.000 0.447 235 A N -0.147 122.667 122.820 -0.010 0.000 1.884 235 A HA 0.009 4.329 4.320 0.000 0.000 0.219 235 A C 2.587 180.184 177.584 0.022 0.000 1.197 235 A CA 2.938 54.976 52.037 0.001 0.000 0.637 235 A CB -1.336 17.659 19.000 -0.009 0.000 0.827 235 A HN 1.283 nan 8.150 nan 0.000 0.450 236 A N -1.055 121.760 122.820 -0.009 0.000 1.873 236 A HA -0.205 4.115 4.320 0.000 0.000 0.218 236 A C 2.199 179.914 177.584 0.219 0.000 1.193 236 A CA 2.413 54.462 52.037 0.020 0.000 0.629 236 A CB -0.550 18.266 19.000 -0.307 0.000 0.826 236 A HN 0.463 nan 8.150 nan 0.000 0.447 237 M N 0.023 119.709 119.600 0.144 0.000 2.159 237 M HA -0.116 4.364 4.480 0.000 0.000 0.263 237 M C 1.547 177.884 176.300 0.062 0.000 1.063 237 M CA 1.284 56.662 55.300 0.130 0.000 1.110 237 M CB -1.657 30.966 32.600 0.038 0.000 1.374 237 M HN 0.396 nan 8.290 nan 0.000 0.411 238 D N 0.213 120.640 120.400 0.045 0.000 2.092 238 D HA -0.130 4.510 4.640 0.000 0.000 0.193 238 D C 1.931 178.268 176.300 0.061 0.000 0.994 238 D CA 1.963 55.982 54.000 0.032 0.000 0.828 238 D CB -0.406 40.409 40.800 0.025 0.000 0.963 238 D HN 0.319 nan 8.370 nan 0.000 0.450 239 T N 1.759 116.367 114.554 0.090 0.000 2.684 239 T HA -0.167 4.183 4.350 0.000 0.000 0.267 239 T C 2.071 176.847 174.700 0.126 0.000 1.036 239 T CA 0.753 62.917 62.100 0.107 0.000 1.148 239 T CB -0.527 68.417 68.868 0.126 0.000 0.863 239 T HN 0.039 nan 8.240 nan 0.000 0.436 240 L N 1.356 122.671 121.223 0.155 0.000 2.013 240 L HA -0.128 4.212 4.340 0.000 0.000 0.212 240 L C 2.423 179.422 176.870 0.215 0.000 1.073 240 L CA 1.637 56.543 54.840 0.109 0.000 0.753 240 L CB -0.704 41.362 42.059 0.012 0.000 0.890 240 L HN 0.090 nan 8.230 nan 0.000 0.432 241 V N -0.272 119.741 119.914 0.165 0.000 2.237 241 V HA -0.273 3.847 4.120 0.000 0.000 0.245 241 V C 2.619 178.832 176.094 0.199 0.000 1.046 241 V CA 1.940 64.373 62.300 0.221 0.000 1.007 241 V CB -1.055 30.760 31.823 -0.013 0.000 0.638 241 V HN 0.750 nan 8.190 nan 0.000 0.445 242 S N -0.495 115.272 115.700 0.112 0.000 2.507 242 S HA -0.221 4.249 4.470 0.000 0.000 0.235 242 S C 1.761 176.413 174.600 0.087 0.000 0.988 242 S CA 1.154 59.404 58.200 0.083 0.000 0.944 242 S CB -0.390 62.845 63.200 0.059 0.000 0.762 242 S HN 0.495 nan 8.310 nan 0.000 0.526 243 Q N 0.951 120.816 119.800 0.108 0.000 2.436 243 Q HA 0.243 4.583 4.340 0.000 0.000 0.209 243 Q C 1.702 177.756 176.000 0.091 0.000 0.965 243 Q CA 0.515 56.392 55.803 0.124 0.000 0.910 243 Q CB -0.712 28.102 28.738 0.128 0.000 0.980 243 Q HN 0.625 nan 8.270 nan 0.000 0.491 244 L N -0.161 121.056 121.223 -0.010 0.000 2.083 244 L HA -0.116 4.224 4.340 0.000 0.000 0.209 244 L C 1.680 178.436 176.870 -0.189 0.000 1.083 244 L CA 2.067 56.780 54.840 -0.213 0.000 0.752 244 L CB -0.271 41.693 42.059 -0.158 0.000 0.899 244 L HN 0.380 nan 8.230 nan 0.000 0.433 245 T N -3.488 111.047 114.554 -0.031 0.000 3.174 245 T HA 0.225 4.575 4.350 0.000 0.000 0.269 245 T C 0.511 175.255 174.700 0.073 0.000 1.017 245 T CA -0.555 61.552 62.100 0.012 0.000 0.899 245 T CB 0.076 68.949 68.868 0.009 0.000 1.077 245 T HN 0.144 nan 8.240 nan 0.000 0.552 246 Q N 1.581 121.458 119.800 0.128 0.000 2.348 246 Q HA 0.472 4.813 4.340 0.000 0.000 0.271 246 Q C -2.969 173.144 176.000 0.189 0.000 1.067 246 Q CA -2.570 53.315 55.803 0.136 0.000 0.839 246 Q CB 1.914 30.712 28.738 0.101 0.000 1.354 246 Q HN 0.131 nan 8.270 nan 0.000 0.447 247 P HA -0.013 nan 4.420 nan 0.000 0.266 247 P C -0.479 176.811 177.300 -0.017 0.000 1.195 247 P CA 0.011 63.145 63.100 0.057 0.000 0.768 247 P CB 0.416 32.145 31.700 0.049 0.000 0.838 248 V N 5.745 125.572 119.914 -0.145 0.000 2.338 248 V HA 0.114 4.234 4.120 0.000 0.000 0.255 248 V C 1.286 177.369 176.094 -0.019 0.000 1.082 248 V CA 0.161 62.340 62.300 -0.202 0.000 0.951 248 V CB -0.712 30.815 31.823 -0.493 0.000 1.102 248 V HN 0.418 nan 8.190 nan 0.000 0.489 249 R N 4.542 125.058 120.500 0.026 0.000 4.496 249 R HA 0.031 4.371 4.340 0.000 0.000 0.211 249 R C 1.232 177.595 176.300 0.105 0.000 1.738 249 R CA -0.244 55.895 56.100 0.063 0.000 1.528 249 R CB 0.082 30.401 30.300 0.032 0.000 1.414 249 R HN 0.884 nan 8.270 nan 0.000 0.812 250 W N 2.636 123.929 121.300 -0.012 0.000 2.392 250 W HA -0.192 4.468 4.660 0.000 0.000 0.279 250 W C 0.781 177.322 176.519 0.035 0.000 1.225 250 W CA 1.889 59.253 57.345 0.032 0.000 1.233 250 W CB 0.173 29.718 29.460 0.141 0.000 1.122 250 W HN 0.417 nan 8.180 nan 0.000 0.561 251 D N 0.899 121.359 120.400 0.099 0.000 2.133 251 D HA -0.282 4.358 4.640 0.000 0.000 0.195 251 D C 2.093 178.335 176.300 -0.097 0.000 0.997 251 D CA 1.642 55.643 54.000 0.002 0.000 0.840 251 D CB -1.171 39.660 40.800 0.052 0.000 0.947 251 D HN 0.283 nan 8.370 nan 0.000 0.452 252 L N -0.174 121.001 121.223 -0.081 0.000 2.313 252 L HA -0.019 4.322 4.340 0.000 0.000 0.214 252 L C 2.479 179.254 176.870 -0.158 0.000 1.119 252 L CA 0.289 55.076 54.840 -0.088 0.000 0.809 252 L CB -0.107 41.926 42.059 -0.043 0.000 0.933 252 L HN 0.166 nan 8.230 nan 0.000 0.449 253 C N -0.557 118.575 119.300 -0.280 0.000 2.446 253 C HA -0.127 4.333 4.460 0.000 0.000 0.277 253 C C 2.880 177.592 174.990 -0.464 0.000 1.275 253 C CA 1.343 60.102 59.018 -0.433 0.000 1.727 253 C CB -0.809 26.479 27.740 -0.753 0.000 2.010 253 C HN 0.525 nan 8.230 nan 0.000 0.486 254 T N 1.429 115.675 114.554 -0.514 0.000 2.833 254 T HA -0.109 4.241 4.350 0.000 0.000 0.269 254 T C 2.074 176.672 174.700 -0.171 0.000 1.054 254 T CA 1.516 63.418 62.100 -0.330 0.000 1.135 254 T CB -0.400 68.331 68.868 -0.228 0.000 0.869 254 T HN 0.633 nan 8.240 nan 0.000 0.466 255 A N 1.813 124.552 122.820 -0.136 0.000 1.877 255 A HA -0.108 4.213 4.320 0.000 0.000 0.216 255 A C 2.585 180.140 177.584 -0.047 0.000 1.186 255 A CA 1.947 53.941 52.037 -0.072 0.000 0.620 255 A CB -1.294 17.673 19.000 -0.055 0.000 0.822 255 A HN 0.480 nan 8.150 nan 0.000 0.443 256 T N 0.615 115.132 114.554 -0.060 0.000 2.833 256 T HA -0.054 4.296 4.350 0.000 0.000 0.269 256 T C 1.772 176.507 174.700 0.058 0.000 1.054 256 T CA 1.247 63.354 62.100 0.012 0.000 1.135 256 T CB -0.345 68.510 68.868 -0.022 0.000 0.869 256 T HN 0.346 nan 8.240 nan 0.000 0.466 257 L N 0.301 121.483 121.223 -0.069 0.000 2.046 257 L HA -0.085 4.256 4.340 0.000 0.000 0.208 257 L C 2.988 179.866 176.870 0.013 0.000 1.077 257 L CA 1.361 56.158 54.840 -0.071 0.000 0.747 257 L CB -0.479 41.505 42.059 -0.126 0.000 0.896 257 L HN 0.179 nan 8.230 nan 0.000 0.432 258 R N 0.708 121.207 120.500 -0.001 0.000 2.073 258 R HA -0.184 4.157 4.340 0.000 0.000 0.234 258 R C 1.828 178.143 176.300 0.026 0.000 1.134 258 R CA 1.757 57.861 56.100 0.007 0.000 0.952 258 R CB -0.135 30.159 30.300 -0.010 0.000 0.850 258 R HN 0.524 nan 8.270 nan 0.000 0.433 259 E N -1.116 119.104 120.200 0.034 0.000 2.461 259 E HA -0.144 4.206 4.350 0.000 0.000 0.196 259 E C 0.262 176.826 176.600 -0.059 0.000 1.129 259 E CA 0.857 57.251 56.400 -0.010 0.000 0.902 259 E CB -0.003 29.678 29.700 -0.032 0.000 0.963 259 E HN 0.504 nan 8.360 nan 0.000 0.503 260 H N 0.065 119.106 119.070 -0.048 0.000 2.827 260 H HA 0.122 4.678 4.556 0.000 0.000 0.269 260 H C -0.323 174.973 175.328 -0.052 0.000 1.031 260 H CA 0.723 56.739 56.048 -0.052 0.000 1.202 260 H CB 1.035 30.763 29.762 -0.056 0.000 1.511 260 H HN 0.121 nan 8.280 nan 0.000 0.517 261 T N 0.247 114.832 114.554 0.052 0.000 3.782 261 T HA -0.193 4.157 4.350 0.000 0.000 0.383 261 T C 0.114 174.827 174.700 0.021 0.000 0.762 261 T CA 0.494 62.606 62.100 0.019 0.000 2.005 261 T CB -2.035 66.831 68.868 -0.003 0.000 1.765 261 T HN 0.275 nan 8.240 nan 0.000 0.774 262 V N 2.269 122.198 119.914 0.025 0.000 2.529 262 V HA 0.332 4.453 4.120 0.000 0.000 0.292 262 V C 1.688 177.785 176.094 0.005 0.000 1.028 262 V CA 1.298 63.602 62.300 0.007 0.000 1.074 262 V CB 1.170 32.988 31.823 -0.009 0.000 0.958 262 V HN 0.891 nan 8.190 nan 0.000 0.481 263 T N 3.946 118.504 114.554 0.006 0.000 3.035 263 T HA 0.503 4.853 4.350 0.000 0.000 0.259 263 T C 0.566 175.272 174.700 0.010 0.000 1.078 263 T CA 0.544 62.651 62.100 0.012 0.000 1.132 263 T CB 0.144 69.026 68.868 0.023 0.000 0.900 263 T HN 1.488 nan 8.240 nan 0.000 0.480 264 A N 0.099 122.922 122.820 0.006 0.000 2.609 264 A HA 0.767 5.087 4.320 0.000 0.000 0.291 264 A C -1.727 175.853 177.584 -0.007 0.000 1.096 264 A CA -1.046 50.992 52.037 0.002 0.000 0.684 264 A CB 1.209 20.212 19.000 0.006 0.000 1.282 264 A HN 0.360 nan 8.150 nan 0.000 0.412 265 I N 0.600 121.161 120.570 -0.014 0.000 2.533 265 I HA 0.509 4.680 4.170 0.000 0.000 0.290 265 I C -1.069 175.012 176.117 -0.061 0.000 1.056 265 I CA -0.916 60.368 61.300 -0.026 0.000 1.057 265 I CB 2.298 40.295 38.000 -0.005 0.000 1.240 265 I HN 0.327 nan 8.210 nan 0.000 0.423 266 V N 5.304 125.146 119.914 -0.120 0.000 2.409 266 V HA 0.348 4.468 4.120 0.000 0.000 0.291 266 V C -0.176 175.698 176.094 -0.368 0.000 1.020 266 V CA -0.608 61.544 62.300 -0.247 0.000 0.848 266 V CB 1.692 33.314 31.823 -0.335 0.000 0.990 266 V HN 0.711 nan 8.190 nan 0.000 0.430 267 E N 3.569 123.598 120.200 -0.286 0.000 2.231 267 E HA 0.567 4.917 4.350 0.000 0.000 0.277 267 E C -1.334 175.079 176.600 -0.312 0.000 0.999 267 E CA -0.515 55.747 56.400 -0.230 0.000 0.827 267 E CB 1.212 30.872 29.700 -0.067 0.000 1.101 267 E HN 0.512 nan 8.360 nan 0.000 0.393 268 F N 3.488 123.464 119.950 0.044 0.000 2.408 268 F HA 0.390 4.917 4.527 0.000 0.000 0.325 268 F C -1.707 174.107 175.800 0.023 0.000 1.082 268 F CA -2.178 55.840 58.000 0.029 0.000 1.032 268 F CB 1.190 40.187 39.000 -0.005 0.000 1.259 268 F HN 0.357 nan 8.300 nan 0.000 0.503 269 P HA 0.065 nan 4.420 nan 0.000 0.271 269 P C -2.651 174.707 177.300 0.097 0.000 1.216 269 P CA -1.551 61.653 63.100 0.173 0.000 0.776 269 P CB 0.074 31.913 31.700 0.232 0.000 0.881 270 P HA 0.157 nan 4.420 nan 0.000 0.273 270 P C -0.236 177.097 177.300 0.056 0.000 1.428 270 P CA 0.049 63.196 63.100 0.078 0.000 0.995 270 P CB -0.082 31.648 31.700 0.050 0.000 1.286 271 A N 3.035 125.902 122.820 0.078 0.000 2.351 271 A HA 0.683 5.003 4.320 0.000 0.000 0.257 271 A C 1.184 178.780 177.584 0.019 0.000 1.087 271 A CA 0.623 52.687 52.037 0.044 0.000 0.798 271 A CB 0.029 19.064 19.000 0.058 0.000 1.033 271 A HN 0.618 nan 8.150 nan 0.000 0.488 272 G N -0.598 108.197 108.800 -0.008 0.000 4.259 272 G HA2 -0.062 3.898 3.960 0.000 0.000 0.131 272 G HA3 -0.062 3.898 3.960 0.000 0.000 0.131 272 G C 1.112 175.989 174.900 -0.038 0.000 2.033 272 G CA 0.908 45.998 45.100 -0.016 0.000 0.934 272 G HN 1.014 nan 8.290 nan 0.000 0.285 273 T N 2.304 116.815 114.554 -0.071 0.000 2.652 273 T HA -0.026 4.324 4.350 0.000 0.000 0.267 273 T C 2.475 177.110 174.700 -0.110 0.000 1.039 273 T CA 1.605 63.642 62.100 -0.105 0.000 1.153 273 T CB -0.467 68.299 68.868 -0.170 0.000 0.863 273 T HN 0.215 nan 8.240 nan 0.000 0.428 274 L N 1.777 122.915 121.223 -0.142 0.000 2.083 274 L HA -0.108 4.232 4.340 0.000 0.000 0.209 274 L C 3.049 179.946 176.870 0.044 0.000 1.083 274 L CA 1.545 56.334 54.840 -0.085 0.000 0.752 274 L CB -0.962 41.026 42.059 -0.119 0.000 0.899 274 L HN 0.434 nan 8.230 nan 0.000 0.433 275 S N -0.195 115.513 115.700 0.014 0.000 2.406 275 S HA -0.063 4.408 4.470 0.000 0.000 0.228 275 S C 2.118 176.733 174.600 0.025 0.000 1.020 275 S CA 0.702 58.917 58.200 0.025 0.000 0.965 275 S CB -0.944 62.259 63.200 0.005 0.000 0.798 275 S HN 0.441 nan 8.310 nan 0.000 0.488 276 G N 2.731 111.536 108.800 0.008 0.000 2.514 276 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 276 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 276 G C 1.369 176.285 174.900 0.027 0.000 1.198 276 G CA 1.152 46.257 45.100 0.008 0.000 0.780 276 G HN 0.546 nan 8.290 nan 0.000 0.565 277 I N 1.540 122.135 120.570 0.041 0.000 2.194 277 I HA -0.238 3.933 4.170 0.000 0.000 0.246 277 I C 3.242 179.419 176.117 0.100 0.000 1.093 277 I CA 1.170 62.521 61.300 0.085 0.000 1.355 277 I CB -0.212 37.875 38.000 0.146 0.000 1.046 277 I HN 0.260 nan 8.210 nan 0.000 0.413 278 A N 0.440 123.323 122.820 0.105 0.000 1.968 278 A HA -0.160 4.160 4.320 0.000 0.000 0.217 278 A C 2.310 179.922 177.584 0.046 0.000 1.169 278 A CA 1.233 53.319 52.037 0.082 0.000 0.638 278 A CB -0.352 18.699 19.000 0.085 0.000 0.812 278 A HN 0.299 nan 8.150 nan 0.000 0.446 279 K N -0.583 119.839 120.400 0.037 0.000 2.103 279 K HA -0.117 4.203 4.320 0.000 0.000 0.207 279 K C 2.296 178.910 176.600 0.023 0.000 1.048 279 K CA 1.457 57.759 56.287 0.024 0.000 0.930 279 K CB -0.140 32.371 32.500 0.018 0.000 0.716 279 K HN 0.371 nan 8.250 nan 0.000 0.444 280 R N 0.294 120.811 120.500 0.029 0.000 2.080 280 R HA -0.008 4.333 4.340 0.000 0.000 0.222 280 R C 1.750 178.066 176.300 0.027 0.000 1.107 280 R CA 0.790 56.906 56.100 0.026 0.000 0.980 280 R CB 0.211 30.527 30.300 0.027 0.000 0.879 280 R HN 0.164 nan 8.270 nan 0.000 0.439 281 E N 0.099 120.320 120.200 0.035 0.000 2.452 281 E HA 0.075 4.426 4.350 0.000 0.000 0.197 281 E C -0.013 176.597 176.600 0.017 0.000 1.022 281 E CA 0.339 56.757 56.400 0.029 0.000 0.890 281 E CB 0.624 30.349 29.700 0.042 0.000 0.918 281 E HN 0.181 nan 8.360 nan 0.000 0.496 282 L N 2.248 123.482 121.223 0.018 0.000 2.457 282 L HA 0.254 4.594 4.340 0.000 0.000 0.252 282 L C -0.030 176.846 176.870 0.010 0.000 1.132 282 L CA -0.429 54.417 54.840 0.009 0.000 0.938 282 L CB 1.051 43.114 42.059 0.007 0.000 1.246 282 L HN -0.266 nan 8.230 nan 0.000 0.476 283 R N 1.556 122.060 120.500 0.008 0.000 2.537 283 R HA 0.070 4.410 4.340 0.000 0.000 0.281 283 R C 1.234 177.538 176.300 0.007 0.000 0.988 283 R CA 1.035 57.139 56.100 0.008 0.000 1.077 283 R CB 0.336 30.640 30.300 0.006 0.000 0.932 283 R HN 0.847 nan 8.270 nan 0.000 0.409 284 G N 1.506 110.310 108.800 0.007 0.000 2.166 284 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 284 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 284 G C 0.082 174.986 174.900 0.007 0.000 0.986 284 G CA 0.325 45.429 45.100 0.007 0.000 0.683 284 G HN 0.435 nan 8.290 nan 0.000 0.527 285 V N 2.813 122.732 119.914 0.008 0.000 2.350 285 V HA 0.430 4.550 4.120 0.000 0.000 0.276 285 V C -1.163 174.935 176.094 0.007 0.000 1.028 285 V CA -1.613 60.691 62.300 0.007 0.000 0.860 285 V CB 1.360 33.187 31.823 0.006 0.000 0.990 285 V HN 0.236 nan 8.190 nan 0.000 0.453 286 P HA 0.334 nan 4.420 nan 0.000 0.266 286 P C -0.645 176.657 177.300 0.002 0.000 1.195 286 P CA 0.080 63.184 63.100 0.005 0.000 0.768 286 P CB 0.949 32.653 31.700 0.006 0.000 0.838 287 A N 2.595 125.416 122.820 0.001 0.000 2.427 287 A HA 0.653 4.973 4.320 0.000 0.000 0.298 287 A C -0.576 177.003 177.584 -0.008 0.000 1.036 287 A CA -0.723 51.311 52.037 -0.004 0.000 0.701 287 A CB 1.466 20.470 19.000 0.005 0.000 1.250 287 A HN 0.488 nan 8.150 nan 0.000 0.412 288 R N 1.539 122.026 120.500 -0.022 0.000 2.562 288 R HA 0.723 5.063 4.340 0.000 0.000 0.298 288 R C -0.525 175.759 176.300 -0.027 0.000 0.961 288 R CA 0.109 56.199 56.100 -0.017 0.000 0.881 288 R CB 1.730 32.022 30.300 -0.014 0.000 1.159 288 R HN 1.081 nan 8.270 nan 0.000 0.450 289 A N 4.483 127.301 122.820 -0.002 0.000 2.444 289 A HA 0.362 4.683 4.320 0.000 0.000 0.332 289 A C -0.648 176.966 177.584 0.049 0.000 1.430 289 A CA -0.663 51.380 52.037 0.010 0.000 0.975 289 A CB 0.508 19.517 19.000 0.015 0.000 1.147 289 A HN 0.534 nan 8.150 nan 0.000 0.524 290 V N 3.880 123.838 119.914 0.073 0.000 2.485 290 V HA 0.032 4.152 4.120 0.000 0.000 0.287 290 V C 0.893 177.134 176.094 0.244 0.000 1.022 290 V CA 0.856 63.267 62.300 0.185 0.000 1.067 290 V CB 0.416 32.409 31.823 0.284 0.000 0.967 290 V HN 1.026 nan 8.190 nan 0.000 0.479 291 K N 2.385 122.912 120.400 0.213 0.000 2.380 291 K HA 0.198 4.519 4.320 0.000 0.000 0.200 291 K C 0.608 177.307 176.600 0.164 0.000 1.201 291 K CA 0.409 56.816 56.287 0.199 0.000 0.916 291 K CB 0.771 33.327 32.500 0.094 0.000 1.187 291 K HN 0.745 nan 8.250 nan 0.000 0.498 292 S N -0.185 115.515 115.700 0.001 0.000 2.667 292 S HA 0.368 4.839 4.470 0.000 0.000 0.292 292 S C -2.561 171.785 174.600 -0.423 0.000 1.126 292 S CA -1.419 56.579 58.200 -0.337 0.000 0.881 292 S CB 1.881 64.939 63.200 -0.237 0.000 1.132 292 S HN -0.270 nan 8.310 nan 0.000 0.492 293 P HA 0.081 nan 4.420 nan 0.000 0.220 293 P C 1.411 178.627 177.300 -0.140 0.000 1.148 293 P CA 1.443 64.257 63.100 -0.476 0.000 0.803 293 P CB -0.248 31.163 31.700 -0.482 0.000 0.782 294 A N 0.087 122.822 122.820 -0.141 0.000 2.076 294 A HA -0.210 4.110 4.320 0.000 0.000 0.220 294 A C 1.843 179.419 177.584 -0.014 0.000 1.160 294 A CA 1.750 53.749 52.037 -0.063 0.000 0.653 294 A CB -1.122 17.838 19.000 -0.067 0.000 0.801 294 A HN 0.141 nan 8.150 nan 0.000 0.455 295 D N -0.108 120.296 120.400 0.007 0.000 2.234 295 D HA -0.016 4.625 4.640 0.000 0.000 0.205 295 D C 1.548 177.890 176.300 0.070 0.000 0.962 295 D CA 0.588 54.614 54.000 0.043 0.000 0.855 295 D CB -0.171 40.669 40.800 0.066 0.000 0.951 295 D HN 0.462 nan 8.370 nan 0.000 0.500 296 L N 1.020 122.307 121.223 0.107 0.000 2.622 296 L HA -0.070 4.270 4.340 0.000 0.000 0.233 296 L C 1.598 178.516 176.870 0.080 0.000 1.156 296 L CA 0.387 55.303 54.840 0.127 0.000 0.866 296 L CB -0.049 42.130 42.059 0.201 0.000 0.980 296 L HN -0.129 nan 8.230 nan 0.000 0.448 297 D N 0.121 120.552 120.400 0.052 0.000 2.214 297 D HA -0.125 4.515 4.640 0.000 0.000 0.217 297 D C 1.287 177.605 176.300 0.030 0.000 0.973 297 D CA 0.774 54.795 54.000 0.035 0.000 0.880 297 D CB 0.176 40.987 40.800 0.019 0.000 1.031 297 D HN 0.246 nan 8.370 nan 0.000 0.468 298 E N 0.805 121.021 120.200 0.025 0.000 2.705 298 E HA 0.045 4.395 4.350 0.000 0.000 0.272 298 E C 0.699 177.313 176.600 0.024 0.000 1.528 298 E CA -0.066 56.347 56.400 0.021 0.000 1.750 298 E CB -0.385 29.324 29.700 0.016 0.000 1.439 298 E HN 0.250 nan 8.360 nan 0.000 0.449 299 L N -0.901 120.341 121.223 0.031 0.000 2.993 299 L HA 0.231 4.571 4.340 0.000 0.000 0.264 299 L C 2.102 178.992 176.870 0.033 0.000 1.154 299 L CA 0.267 55.127 54.840 0.033 0.000 0.972 299 L CB 0.077 42.162 42.059 0.044 0.000 1.373 299 L HN 0.188 nan 8.230 nan 0.000 0.564 300 A N 1.867 124.705 122.820 0.031 0.000 1.909 300 A HA -0.227 4.093 4.320 0.000 0.000 0.221 300 A C 0.972 178.570 177.584 0.023 0.000 1.223 300 A CA 2.398 54.451 52.037 0.027 0.000 0.658 300 A CB -0.802 18.212 19.000 0.023 0.000 0.831 300 A HN 0.626 nan 8.150 nan 0.000 0.462 301 N N -1.670 117.042 118.700 0.020 0.000 2.272 301 N HA 0.651 5.391 4.740 0.000 0.000 0.305 301 N C -1.060 174.462 175.510 0.020 0.000 1.103 301 N CA -0.671 52.390 53.050 0.019 0.000 0.791 301 N CB 1.602 40.098 38.487 0.015 0.000 1.356 301 N HN 0.242 nan 8.380 nan 0.000 0.486 302 L N 0.000 121.236 121.223 0.022 0.000 2.949 302 L HA 0.000 4.340 4.340 0.000 0.000 0.249 302 L CA 0.000 54.853 54.840 0.022 0.000 0.813 302 L CB 0.000 42.074 42.059 0.025 0.000 0.961 302 L HN 0.000 nan 8.230 nan 0.000 0.502