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 3nr0_1_B DATA FIRST_RESID 2 DATA SEQUENCE ATLKASSLRA LKLMHLATXX XXXTDENVIA LCHQAKTPVG NTDAIFIYPR DATA SEQUENCE FIPIARKTLK EQGTPEIRIC TSTNFPHGND DIDIALAETR AAIAYGADSV DATA SEQUENCE AVVFPYRALM AGNEQVGFDL VKACKEACAA ANVLLAVIIE TGELKDEALI DATA SEQUENCE RKASEISIKA GADNIVTSTG KVAVGATPES ARIMMEVIRD MGVEKTVGFI DATA SEQUENCE PVGGVRTAED AQKYLAIADE LFGADWADAR HYAFGASASL LASLLKALGH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.044 52.037 0.011 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 T N 0.190 114.751 114.554 0.012 0.000 2.894 3 T HA 0.015 4.364 4.350 -0.002 0.000 0.258 3 T C 1.817 176.526 174.700 0.014 0.000 1.043 3 T CA 1.635 63.743 62.100 0.013 0.000 1.141 3 T CB -0.237 68.638 68.868 0.013 0.000 0.873 3 T HN 0.326 nan 8.240 nan 0.000 0.449 4 L N 1.611 122.842 121.223 0.013 0.000 2.079 4 L HA 0.003 4.342 4.340 -0.002 0.000 0.210 4 L C 2.101 178.977 176.870 0.009 0.000 1.081 4 L CA 1.835 56.681 54.840 0.011 0.000 0.752 4 L CB -0.454 41.611 42.059 0.009 0.000 0.896 4 L HN 0.095 nan 8.230 nan 0.000 0.433 5 K N -0.897 119.510 120.400 0.013 0.000 2.057 5 K HA -0.039 4.280 4.320 -0.002 0.000 0.206 5 K C 2.055 178.665 176.600 0.016 0.000 1.050 5 K CA 1.165 57.461 56.287 0.016 0.000 0.935 5 K CB -0.305 32.208 32.500 0.022 0.000 0.715 5 K HN 0.436 nan 8.250 nan 0.000 0.439 6 A N 1.485 124.314 122.820 0.016 0.000 1.933 6 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 6 A C 2.214 179.809 177.584 0.018 0.000 1.175 6 A CA 2.146 54.194 52.037 0.017 0.000 0.628 6 A CB -0.521 18.490 19.000 0.018 0.000 0.814 6 A HN 0.393 nan 8.150 nan 0.000 0.444 7 S N -0.829 114.881 115.700 0.017 0.000 2.425 7 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 7 S C 1.986 176.591 174.600 0.009 0.000 1.024 7 S CA 1.361 59.574 58.200 0.022 0.000 0.951 7 S CB -0.531 62.685 63.200 0.028 0.000 0.796 7 S HN 0.408 nan 8.310 nan 0.000 0.498 8 S N 2.066 117.762 115.700 -0.005 0.000 2.382 8 S HA 0.011 4.480 4.470 -0.002 0.000 0.228 8 S C 1.704 176.292 174.600 -0.019 0.000 1.027 8 S CA 1.244 59.428 58.200 -0.027 0.000 0.991 8 S CB -0.667 62.520 63.200 -0.021 0.000 0.823 8 S HN 0.451 nan 8.310 nan 0.000 0.469 9 L N 2.229 123.450 121.223 -0.002 0.000 2.017 9 L HA -0.006 4.332 4.340 -0.002 0.000 0.208 9 L C 2.387 179.265 176.870 0.014 0.000 1.073 9 L CA 1.714 56.554 54.840 0.001 0.000 0.745 9 L CB -0.573 41.488 42.059 0.003 0.000 0.894 9 L HN 0.150 nan 8.230 nan 0.000 0.432 10 R N -0.639 119.877 120.500 0.026 0.000 2.091 10 R HA -0.194 4.145 4.340 -0.002 0.000 0.238 10 R C 2.052 178.401 176.300 0.083 0.000 1.136 10 R CA 1.611 57.739 56.100 0.047 0.000 0.959 10 R CB -0.377 29.951 30.300 0.046 0.000 0.856 10 R HN 0.513 nan 8.270 nan 0.000 0.437 11 A N 0.984 123.848 122.820 0.074 0.000 1.968 11 A HA -0.087 4.231 4.320 -0.002 0.000 0.217 11 A C 2.123 179.750 177.584 0.072 0.000 1.169 11 A CA 0.834 52.941 52.037 0.116 0.000 0.638 11 A CB -0.440 18.485 19.000 -0.124 0.000 0.812 11 A HN 0.465 nan 8.150 nan 0.000 0.446 12 L N -0.517 120.714 121.223 0.014 0.000 2.083 12 L HA -0.140 4.198 4.340 -0.002 0.000 0.209 12 L C 2.037 178.941 176.870 0.055 0.000 1.083 12 L CA 1.774 56.622 54.840 0.012 0.000 0.752 12 L CB -0.215 41.833 42.059 -0.019 0.000 0.899 12 L HN 0.273 nan 8.230 nan 0.000 0.433 13 K N -0.371 120.067 120.400 0.063 0.000 2.486 13 K HA 0.025 4.344 4.320 -0.002 0.000 0.194 13 K C 1.595 178.259 176.600 0.106 0.000 1.033 13 K CA 0.541 56.867 56.287 0.065 0.000 1.004 13 K CB 0.142 32.669 32.500 0.045 0.000 0.798 13 K HN 0.412 nan 8.250 nan 0.000 0.495 14 L N 0.339 121.661 121.223 0.164 0.000 2.585 14 L HA 0.189 4.528 4.340 -0.002 0.000 0.226 14 L C 0.721 177.746 176.870 0.258 0.000 1.113 14 L CA -0.258 54.707 54.840 0.209 0.000 0.876 14 L CB 0.026 42.246 42.059 0.267 0.000 1.072 14 L HN 0.144 nan 8.230 nan 0.000 0.468 15 M N 0.602 120.348 119.600 0.245 0.000 2.269 15 M HA 0.010 4.489 4.480 -0.002 0.000 0.350 15 M C -0.155 176.329 176.300 0.307 0.000 1.429 15 M CA 0.634 56.073 55.300 0.232 0.000 1.063 15 M CB 0.118 32.795 32.600 0.129 0.000 1.841 15 M HN 0.150 nan 8.290 nan 0.000 0.455 16 H N 4.075 123.156 119.070 0.018 0.000 2.787 16 H HA 0.245 4.799 4.556 -0.002 0.000 0.275 16 H C -0.664 174.660 175.328 -0.006 0.000 1.183 16 H CA -0.844 55.196 56.048 -0.013 0.000 1.290 16 H CB 0.608 30.329 29.762 -0.068 0.000 1.438 16 H HN 0.452 nan 8.280 nan 0.000 0.487 17 L N 3.476 124.754 121.223 0.092 0.000 2.360 17 L HA 0.367 4.705 4.340 -0.002 0.000 0.276 17 L C -0.173 176.732 176.870 0.058 0.000 1.121 17 L CA -0.109 54.763 54.840 0.053 0.000 0.845 17 L CB 0.294 42.366 42.059 0.021 0.000 1.143 17 L HN 0.560 nan 8.230 nan 0.000 0.452 18 A N 3.999 126.853 122.820 0.056 0.000 2.324 18 A HA 0.846 5.164 4.320 -0.002 0.000 0.330 18 A C -0.104 177.492 177.584 0.021 0.000 1.165 18 A CA -0.348 51.739 52.037 0.083 0.000 0.813 18 A CB 1.136 20.205 19.000 0.114 0.000 1.197 18 A HN 0.755 nan 8.150 nan 0.000 0.484 26 D N 0.860 121.144 120.400 -0.194 0.000 2.144 26 D HA -0.053 4.586 4.640 -0.002 0.000 0.199 26 D C 1.655 177.858 176.300 -0.163 0.000 0.984 26 D CA 1.657 55.573 54.000 -0.140 0.000 0.834 26 D CB 0.057 40.883 40.800 0.044 0.000 0.955 26 D HN 0.742 nan 8.370 nan 0.000 0.465 27 E N 0.837 120.966 120.200 -0.119 0.000 2.051 27 E HA -0.121 4.228 4.350 -0.002 0.000 0.192 27 E C 1.792 178.317 176.600 -0.126 0.000 0.991 27 E CA 0.729 57.073 56.400 -0.092 0.000 0.799 27 E CB -0.295 29.375 29.700 -0.050 0.000 0.748 27 E HN 0.173 nan 8.360 nan 0.000 0.449 28 N N 0.048 118.651 118.700 -0.161 0.000 2.192 28 N HA -0.132 4.606 4.740 -0.002 0.000 0.188 28 N C 1.655 177.041 175.510 -0.207 0.000 1.013 28 N CA 0.903 53.852 53.050 -0.168 0.000 0.863 28 N CB -0.250 38.132 38.487 -0.174 0.000 0.990 28 N HN 0.047 nan 8.380 nan 0.000 0.430 29 V N 0.941 120.683 119.914 -0.288 0.000 2.446 29 V HA -0.012 4.107 4.120 -0.002 0.000 0.244 29 V C 2.154 178.110 176.094 -0.229 0.000 1.039 29 V CA 0.626 62.756 62.300 -0.282 0.000 1.045 29 V CB -0.202 31.393 31.823 -0.379 0.000 0.681 29 V HN 0.168 nan 8.190 nan 0.000 0.459 30 I N 0.908 121.344 120.570 -0.223 0.000 2.127 30 I HA -0.287 3.882 4.170 -0.002 0.000 0.241 30 I C 2.673 178.554 176.117 -0.394 0.000 1.075 30 I CA 1.874 62.998 61.300 -0.293 0.000 1.334 30 I CB -0.626 37.268 38.000 -0.176 0.000 1.040 30 I HN 0.294 nan 8.210 nan 0.000 0.405 31 A N 0.394 123.097 122.820 -0.196 0.000 1.969 31 A HA -0.181 4.138 4.320 -0.002 0.000 0.218 31 A C 2.253 179.781 177.584 -0.093 0.000 1.169 31 A CA 1.315 53.301 52.037 -0.085 0.000 0.635 31 A CB -0.733 18.254 19.000 -0.022 0.000 0.810 31 A HN 0.396 nan 8.150 nan 0.000 0.445 32 L N -0.313 120.834 121.223 -0.127 0.000 2.046 32 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 32 L C 2.445 179.250 176.870 -0.108 0.000 1.077 32 L CA 2.166 56.945 54.840 -0.102 0.000 0.747 32 L CB -0.684 41.306 42.059 -0.115 0.000 0.896 32 L HN 0.461 nan 8.230 nan 0.000 0.432 33 C N -0.801 118.387 119.300 -0.188 0.000 2.425 33 C HA -0.143 4.316 4.460 -0.002 0.000 0.277 33 C C 2.630 177.563 174.990 -0.095 0.000 1.280 33 C CA 0.575 59.487 59.018 -0.177 0.000 1.744 33 C CB -1.369 26.221 27.740 -0.251 0.000 1.989 33 C HN 0.618 nan 8.230 nan 0.000 0.491 34 H N 0.299 119.350 119.070 -0.033 0.000 2.333 34 H HA -0.089 4.466 4.556 -0.002 0.000 0.302 34 H C 2.284 177.597 175.328 -0.026 0.000 1.075 34 H CA 1.271 57.303 56.048 -0.027 0.000 1.348 34 H CB -0.808 28.940 29.762 -0.024 0.000 1.393 34 H HN 0.600 nan 8.280 nan 0.000 0.509 35 Q N 0.083 119.931 119.800 0.079 0.000 2.197 35 Q HA -0.108 4.231 4.340 -0.002 0.000 0.207 35 Q C 2.242 178.250 176.000 0.013 0.000 0.984 35 Q CA 1.217 57.039 55.803 0.031 0.000 0.869 35 Q CB -0.027 28.715 28.738 0.007 0.000 0.906 35 Q HN 0.427 nan 8.270 nan 0.000 0.426 36 A N 0.858 123.682 122.820 0.005 0.000 2.119 36 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 36 A C 1.091 178.676 177.584 0.001 0.000 1.152 36 A CA 0.416 52.451 52.037 -0.003 0.000 0.708 36 A CB 0.009 18.999 19.000 -0.018 0.000 0.805 36 A HN 0.057 nan 8.150 nan 0.000 0.460 37 K N 1.737 122.147 120.400 0.016 0.000 2.257 37 K HA 0.279 4.598 4.320 -0.002 0.000 0.270 37 K C -0.202 176.396 176.600 -0.004 0.000 1.098 37 K CA 0.081 56.374 56.287 0.010 0.000 0.943 37 K CB 0.256 32.772 32.500 0.028 0.000 1.316 37 K HN 0.358 nan 8.250 nan 0.000 0.447 38 T N 0.478 115.017 114.554 -0.025 0.000 2.937 38 T HA 0.431 4.779 4.350 -0.002 0.000 0.283 38 T C -1.891 172.765 174.700 -0.073 0.000 1.012 38 T CA -1.814 60.258 62.100 -0.048 0.000 0.997 38 T CB 1.349 70.176 68.868 -0.068 0.000 1.136 38 T HN 0.274 nan 8.240 nan 0.000 0.551 39 P HA 0.091 nan 4.420 nan 0.000 0.237 39 P C 1.275 178.469 177.300 -0.176 0.000 1.178 39 P CA 0.291 63.319 63.100 -0.119 0.000 0.766 39 P CB -0.190 31.446 31.700 -0.107 0.000 0.876 40 V N -5.509 114.269 119.914 -0.227 0.000 3.644 40 V HA 0.622 4.740 4.120 -0.002 0.000 0.267 40 V C 0.841 176.883 176.094 -0.087 0.000 1.277 40 V CA 0.546 62.742 62.300 -0.173 0.000 1.096 40 V CB -0.271 31.425 31.823 -0.210 0.000 0.828 40 V HN 0.195 nan 8.190 nan 0.000 0.446 41 G N 0.143 108.900 108.800 -0.073 0.000 2.356 41 G HA2 0.149 4.108 3.960 -0.002 0.000 0.288 41 G HA3 0.149 4.108 3.960 -0.002 0.000 0.288 41 G C -2.038 172.844 174.900 -0.031 0.000 1.302 41 G CA -0.656 44.420 45.100 -0.040 0.000 0.887 41 G HN 0.195 nan 8.290 nan 0.000 0.521 42 N N 1.068 119.758 118.700 -0.016 0.000 2.400 42 N HA 0.591 5.330 4.740 -0.002 0.000 0.288 42 N C 0.678 176.190 175.510 0.003 0.000 1.024 42 N CA 0.168 53.212 53.050 -0.008 0.000 0.894 42 N CB 1.614 40.097 38.487 -0.007 0.000 1.173 42 N HN 0.975 nan 8.380 nan 0.000 0.487 43 T N -1.726 112.833 114.554 0.007 0.000 2.855 43 T HA -0.053 4.296 4.350 -0.002 0.000 0.322 43 T C 0.959 175.674 174.700 0.025 0.000 1.088 43 T CA -0.073 62.045 62.100 0.030 0.000 1.104 43 T CB 0.700 69.587 68.868 0.031 0.000 0.996 43 T HN 0.436 nan 8.240 nan 0.000 0.549 44 D N 1.121 121.557 120.400 0.059 0.000 2.178 44 D HA 0.171 4.810 4.640 -0.002 0.000 0.202 44 D C 0.597 176.845 176.300 -0.086 0.000 0.974 44 D CA 1.379 55.395 54.000 0.027 0.000 0.841 44 D CB -0.056 40.822 40.800 0.129 0.000 0.953 44 D HN 0.987 nan 8.370 nan 0.000 0.478 45 A N -0.902 121.837 122.820 -0.135 0.000 2.599 45 A HA 0.577 4.896 4.320 -0.002 0.000 0.290 45 A C -1.045 176.454 177.584 -0.141 0.000 1.101 45 A CA -0.790 51.089 52.037 -0.264 0.000 0.674 45 A CB 0.627 19.193 19.000 -0.723 0.000 1.277 45 A HN 0.236 nan 8.150 nan 0.000 0.419 46 I N -2.351 118.148 120.570 -0.119 0.000 2.863 46 I HA 0.891 5.060 4.170 -0.002 0.000 0.311 46 I C -1.031 175.085 176.117 -0.002 0.000 1.026 46 I CA -0.913 60.356 61.300 -0.051 0.000 1.077 46 I CB 1.963 39.925 38.000 -0.064 0.000 1.262 46 I HN 0.629 nan 8.210 nan 0.000 0.461 47 F N 6.361 126.227 119.950 -0.140 0.000 2.496 47 F HA 0.740 5.266 4.527 -0.002 0.000 0.341 47 F C -0.820 174.843 175.800 -0.228 0.000 1.134 47 F CA -0.597 57.301 58.000 -0.170 0.000 0.968 47 F CB 1.147 40.066 39.000 -0.135 0.000 1.205 47 F HN 0.563 nan 8.300 nan 0.000 0.436 48 I N 1.348 121.502 120.570 -0.693 0.000 3.102 48 I HA 0.499 4.668 4.170 -0.002 0.000 0.310 48 I C -1.562 174.163 176.117 -0.654 0.000 1.246 48 I CA -1.313 59.651 61.300 -0.559 0.000 0.979 48 I CB 1.704 39.562 38.000 -0.237 0.000 1.267 48 I HN 0.319 nan 8.210 nan 0.000 0.451 49 Y N 2.663 122.837 120.300 -0.211 0.000 2.597 49 Y HA 0.170 4.719 4.550 -0.002 0.000 0.336 49 Y C -1.536 174.204 175.900 -0.268 0.000 1.216 49 Y CA -1.000 56.985 58.100 -0.193 0.000 1.463 49 Y CB -0.153 38.311 38.460 0.006 0.000 1.303 49 Y HN 0.446 nan 8.280 nan 0.000 0.576 50 P HA -0.282 nan 4.420 nan 0.000 0.218 50 P C 1.141 177.903 177.300 -0.897 0.000 1.154 50 P CA 2.340 65.241 63.100 -0.331 0.000 0.872 50 P CB 0.040 31.693 31.700 -0.078 0.000 0.790 51 R N -1.521 118.456 120.500 -0.872 0.000 2.241 51 R HA -0.030 4.309 4.340 -0.002 0.000 0.224 51 R C 1.224 176.968 176.300 -0.927 0.000 1.101 51 R CA 1.215 56.598 56.100 -1.196 0.000 0.995 51 R CB -1.195 28.612 30.300 -0.822 0.000 0.870 51 R HN 0.156 nan 8.270 nan 0.000 0.463 52 F N 0.696 120.418 119.950 -0.380 0.000 2.727 52 F HA 0.333 4.859 4.527 -0.001 0.000 0.302 52 F C 1.649 177.318 175.800 -0.218 0.000 1.097 52 F CA -0.646 57.217 58.000 -0.228 0.000 1.330 52 F CB 0.066 38.976 39.000 -0.149 0.000 1.084 52 F HN -0.118 nan 8.300 nan 0.000 0.578 53 I N 0.900 121.365 120.570 -0.175 0.000 2.179 53 I HA -0.188 3.981 4.170 -0.002 0.000 0.242 53 I C -0.378 175.717 176.117 -0.036 0.000 1.088 53 I CA 1.225 62.462 61.300 -0.105 0.000 1.357 53 I CB -1.536 36.397 38.000 -0.112 0.000 1.051 53 I HN 0.004 nan 8.210 nan 0.000 0.409 54 P HA -0.209 nan 4.420 nan 0.000 0.215 54 P C 1.821 179.131 177.300 0.017 0.000 1.157 54 P CA 1.369 64.486 63.100 0.029 0.000 0.874 54 P CB 0.029 31.766 31.700 0.062 0.000 0.790 55 I N -0.422 120.162 120.570 0.024 0.000 2.353 55 I HA -0.104 4.065 4.170 -0.002 0.000 0.248 55 I C 1.981 178.096 176.117 -0.003 0.000 1.119 55 I CA 0.881 62.196 61.300 0.025 0.000 1.417 55 I CB -1.497 36.539 38.000 0.060 0.000 1.078 55 I HN -0.179 nan 8.210 nan 0.000 0.421 56 A N 0.514 123.328 122.820 -0.010 0.000 1.865 56 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 56 A C 2.488 180.048 177.584 -0.040 0.000 1.191 56 A CA 2.102 54.111 52.037 -0.046 0.000 0.623 56 A CB -0.756 18.210 19.000 -0.056 0.000 0.826 56 A HN 0.393 nan 8.150 nan 0.000 0.444 57 R N 0.261 120.746 120.500 -0.026 0.000 2.117 57 R HA -0.166 4.172 4.340 -0.002 0.000 0.243 57 R C 2.366 178.658 176.300 -0.013 0.000 1.143 57 R CA 2.436 58.524 56.100 -0.020 0.000 0.968 57 R CB -0.570 29.724 30.300 -0.009 0.000 0.863 57 R HN 0.474 nan 8.270 nan 0.000 0.444 58 K N -1.190 119.205 120.400 -0.008 0.000 2.057 58 K HA -0.043 4.276 4.320 -0.002 0.000 0.206 58 K C 2.000 178.599 176.600 -0.002 0.000 1.050 58 K CA 1.908 58.195 56.287 -0.001 0.000 0.935 58 K CB -1.003 31.501 32.500 0.006 0.000 0.715 58 K HN 0.539 nan 8.250 nan 0.000 0.439 59 T N 1.678 116.222 114.554 -0.018 0.000 2.788 59 T HA 0.050 4.398 4.350 -0.002 0.000 0.268 59 T C 1.850 176.548 174.700 -0.003 0.000 1.044 59 T CA 1.736 63.823 62.100 -0.022 0.000 1.139 59 T CB -0.291 68.513 68.868 -0.106 0.000 0.867 59 T HN 0.292 nan 8.240 nan 0.000 0.454 60 L N 0.650 121.861 121.223 -0.020 0.000 2.072 60 L HA 0.022 4.361 4.340 -0.002 0.000 0.205 60 L C 2.707 179.579 176.870 0.005 0.000 1.079 60 L CA 1.119 55.954 54.840 -0.009 0.000 0.752 60 L CB -0.494 41.549 42.059 -0.026 0.000 0.906 60 L HN 0.177 nan 8.230 nan 0.000 0.436 61 K N 0.864 121.264 120.400 0.001 0.000 2.074 61 K HA -0.242 4.077 4.320 -0.002 0.000 0.209 61 K C 1.855 178.463 176.600 0.014 0.000 1.048 61 K CA 1.876 58.166 56.287 0.005 0.000 0.926 61 K CB -0.001 32.500 32.500 0.002 0.000 0.713 61 K HN 0.348 nan 8.250 nan 0.000 0.444 62 E N 0.201 120.415 120.200 0.023 0.000 2.152 62 E HA -0.183 4.166 4.350 -0.002 0.000 0.192 62 E C 1.778 178.401 176.600 0.038 0.000 0.983 62 E CA 1.120 57.538 56.400 0.031 0.000 0.818 62 E CB 0.102 29.826 29.700 0.040 0.000 0.758 62 E HN 0.537 nan 8.360 nan 0.000 0.467 63 Q N 0.007 119.842 119.800 0.058 0.000 2.365 63 Q HA 0.086 4.425 4.340 -0.002 0.000 0.203 63 Q C 0.654 176.671 176.000 0.027 0.000 0.929 63 Q CA 0.532 56.367 55.803 0.052 0.000 0.948 63 Q CB 0.352 29.156 28.738 0.110 0.000 1.043 63 Q HN 0.137 nan 8.270 nan 0.000 0.505 64 G N 1.518 110.330 108.800 0.019 0.000 2.298 64 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.287 64 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.287 64 G C 0.135 175.039 174.900 0.006 0.000 1.075 64 G CA 0.573 45.678 45.100 0.009 0.000 0.960 64 G HN 0.662 nan 8.290 nan 0.000 0.502 65 T N -2.549 112.009 114.554 0.006 0.000 3.658 65 T HA 0.621 4.970 4.350 -0.002 0.000 0.245 65 T C -1.086 173.610 174.700 -0.008 0.000 1.292 65 T CA -0.433 61.667 62.100 -0.000 0.000 1.598 65 T CB 2.086 70.955 68.868 0.002 0.000 0.861 65 T HN 0.100 nan 8.240 nan 0.000 0.663 66 P HA -0.050 nan 4.420 nan 0.000 0.230 66 P C 1.166 178.455 177.300 -0.019 0.000 1.158 66 P CA 0.847 63.940 63.100 -0.013 0.000 0.769 66 P CB 0.341 32.036 31.700 -0.009 0.000 0.807 67 E N 0.242 120.431 120.200 -0.019 0.000 2.447 67 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 67 E C 0.857 177.437 176.600 -0.033 0.000 1.028 67 E CA -0.181 56.205 56.400 -0.023 0.000 0.876 67 E CB -0.723 28.966 29.700 -0.018 0.000 0.885 67 E HN 0.279 nan 8.360 nan 0.000 0.500 68 I N 3.443 123.992 120.570 -0.035 0.000 2.752 68 I HA -0.030 4.139 4.170 -0.002 0.000 0.286 68 I C 0.773 176.847 176.117 -0.072 0.000 1.180 68 I CA 0.204 61.473 61.300 -0.050 0.000 1.404 68 I CB 0.137 38.112 38.000 -0.042 0.000 1.389 68 I HN -0.133 nan 8.210 nan 0.000 0.549 69 R N 6.595 127.032 120.500 -0.104 0.000 2.637 69 R HA 0.568 4.907 4.340 -0.002 0.000 0.269 69 R C -0.514 175.704 176.300 -0.138 0.000 1.089 69 R CA -0.392 55.635 56.100 -0.122 0.000 1.177 69 R CB 0.783 30.996 30.300 -0.146 0.000 1.091 69 R HN 0.524 nan 8.270 nan 0.000 0.540 70 I N 1.228 121.730 120.570 -0.112 0.000 2.410 70 I HA 0.287 4.455 4.170 -0.002 0.000 0.286 70 I C -0.522 175.535 176.117 -0.100 0.000 1.009 70 I CA -0.718 60.517 61.300 -0.107 0.000 1.111 70 I CB 1.578 39.527 38.000 -0.086 0.000 1.262 70 I HN 0.532 nan 8.210 nan 0.000 0.443 71 C N 3.495 122.742 119.300 -0.090 0.000 2.401 71 C HA 0.866 5.325 4.460 -0.002 0.000 0.356 71 C C 0.597 175.500 174.990 -0.145 0.000 1.192 71 C CA -0.287 58.720 59.018 -0.019 0.000 2.028 71 C CB 1.772 29.604 27.740 0.153 0.000 2.344 71 C HN 0.813 nan 8.230 nan 0.000 0.525 72 T N 0.087 114.546 114.554 -0.159 0.000 2.762 72 T HA 0.697 5.046 4.350 -0.002 0.000 0.301 72 T C -1.076 173.461 174.700 -0.271 0.000 1.299 72 T CA -0.235 61.608 62.100 -0.429 0.000 1.005 72 T CB 1.526 70.223 68.868 -0.285 0.000 1.377 72 T HN 0.950 nan 8.240 nan 0.000 0.504 73 S N 0.560 116.017 115.700 -0.405 0.000 2.566 73 S HA 0.908 5.376 4.470 -0.002 0.000 0.298 73 S C -0.450 174.123 174.600 -0.045 0.000 1.083 73 S CA -0.537 57.541 58.200 -0.203 0.000 0.978 73 S CB 1.684 64.484 63.200 -0.667 0.000 1.073 73 S HN 1.134 nan 8.310 nan 0.000 0.491 74 T N -1.638 112.979 114.554 0.105 0.000 2.864 74 T HA 0.594 4.943 4.350 -0.002 0.000 0.299 74 T C -0.125 174.704 174.700 0.214 0.000 1.166 74 T CA -0.649 61.537 62.100 0.143 0.000 1.007 74 T CB 1.048 69.972 68.868 0.092 0.000 1.219 74 T HN 0.771 nan 8.240 nan 0.000 0.506 75 N N -0.670 118.139 118.700 0.182 0.000 2.693 75 N HA -0.176 4.563 4.740 -0.002 0.000 0.249 75 N C -0.931 174.721 175.510 0.236 0.000 1.119 75 N CA 0.684 53.839 53.050 0.175 0.000 0.717 75 N CB -1.518 37.049 38.487 0.133 0.000 1.071 75 N HN 0.693 nan 8.380 nan 0.000 0.555 76 F N 0.378 120.383 119.950 0.092 0.000 2.480 76 F HA 0.609 5.135 4.527 -0.002 0.000 0.329 76 F C -1.368 174.443 175.800 0.018 0.000 1.091 76 F CA -1.717 56.335 58.000 0.087 0.000 0.972 76 F CB 1.512 40.593 39.000 0.135 0.000 1.150 76 F HN -0.101 nan 8.300 nan 0.000 0.467 77 P HA 0.096 nan 4.420 nan 0.000 0.257 77 P C 0.443 177.458 177.300 -0.474 0.000 1.241 77 P CA 0.873 63.353 63.100 -1.033 0.000 0.816 77 P CB 0.031 31.085 31.700 -1.076 0.000 1.150 78 H N 0.292 119.330 119.070 -0.052 0.000 2.462 78 H HA 0.186 4.740 4.556 -0.002 0.000 0.292 78 H C 1.372 176.694 175.328 -0.010 0.000 1.049 78 H CA 0.999 57.043 56.048 -0.006 0.000 1.334 78 H CB -0.540 29.209 29.762 -0.022 0.000 1.404 78 H HN 0.188 nan 8.280 nan 0.000 0.544 79 G N 1.311 110.177 108.800 0.109 0.000 2.295 79 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.287 79 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.287 79 G C -0.466 174.383 174.900 -0.085 0.000 1.055 79 G CA 0.052 45.184 45.100 0.053 0.000 0.922 79 G HN 0.304 nan 8.290 nan 0.000 0.503 80 N N 0.523 119.209 118.700 -0.024 0.000 2.297 80 N HA 0.267 5.006 4.740 -0.002 0.000 0.232 80 N C 1.103 176.568 175.510 -0.076 0.000 1.311 80 N CA 0.437 53.452 53.050 -0.058 0.000 0.897 80 N CB 0.439 38.915 38.487 -0.018 0.000 1.137 80 N HN 0.524 nan 8.380 nan 0.000 0.449 81 D N -1.819 118.531 120.400 -0.083 0.000 2.402 81 D HA -0.027 4.612 4.640 -0.002 0.000 0.216 81 D C -0.406 175.858 176.300 -0.060 0.000 1.128 81 D CA -0.223 53.723 54.000 -0.090 0.000 0.833 81 D CB -0.292 40.450 40.800 -0.096 0.000 0.971 81 D HN 0.245 nan 8.370 nan 0.000 0.503 82 D N 1.217 121.592 120.400 -0.041 0.000 2.348 82 D HA 0.066 4.704 4.640 -0.002 0.000 0.259 82 D C 1.376 177.663 176.300 -0.021 0.000 1.296 82 D CA -0.164 53.821 54.000 -0.026 0.000 0.931 82 D CB 0.512 41.302 40.800 -0.016 0.000 1.067 82 D HN 0.121 nan 8.370 nan 0.000 0.503 83 I N 2.640 123.196 120.570 -0.024 0.000 2.202 83 I HA -0.238 3.931 4.170 -0.002 0.000 0.242 83 I C 1.739 177.850 176.117 -0.010 0.000 1.091 83 I CA 0.596 61.884 61.300 -0.020 0.000 1.368 83 I CB 0.011 37.999 38.000 -0.020 0.000 1.058 83 I HN 0.322 nan 8.210 nan 0.000 0.410 84 D N 1.153 121.548 120.400 -0.008 0.000 2.133 84 D HA -0.194 4.445 4.640 -0.002 0.000 0.195 84 D C 2.232 178.531 176.300 -0.001 0.000 0.997 84 D CA 1.566 55.563 54.000 -0.005 0.000 0.840 84 D CB -0.166 40.630 40.800 -0.006 0.000 0.947 84 D HN 0.379 nan 8.370 nan 0.000 0.452 85 I N 0.972 121.544 120.570 0.002 0.000 2.233 85 I HA -0.184 3.984 4.170 -0.002 0.000 0.243 85 I C 2.561 178.690 176.117 0.020 0.000 1.093 85 I CA 0.750 62.056 61.300 0.010 0.000 1.380 85 I CB -0.246 37.762 38.000 0.013 0.000 1.067 85 I HN -0.093 nan 8.210 nan 0.000 0.413 86 A N 0.844 123.675 122.820 0.019 0.000 1.908 86 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 86 A C 2.250 179.849 177.584 0.025 0.000 1.181 86 A CA 1.657 53.713 52.037 0.030 0.000 0.627 86 A CB -0.749 18.264 19.000 0.022 0.000 0.818 86 A HN 0.395 nan 8.150 nan 0.000 0.445 87 L N -0.633 120.597 121.223 0.010 0.000 2.109 87 L HA 0.093 4.432 4.340 -0.002 0.000 0.207 87 L C 2.623 179.495 176.870 0.003 0.000 1.086 87 L CA 1.902 56.745 54.840 0.004 0.000 0.760 87 L CB -0.723 41.334 42.059 -0.004 0.000 0.910 87 L HN 0.319 nan 8.230 nan 0.000 0.437 88 A N -0.554 122.267 122.820 0.002 0.000 1.902 88 A HA -0.215 4.104 4.320 -0.002 0.000 0.217 88 A C 2.131 179.717 177.584 0.003 0.000 1.181 88 A CA 1.795 53.830 52.037 -0.003 0.000 0.623 88 A CB -0.603 18.394 19.000 -0.005 0.000 0.818 88 A HN 0.598 nan 8.150 nan 0.000 0.443 89 E N -0.771 119.442 120.200 0.021 0.000 2.051 89 E HA -0.145 4.203 4.350 -0.002 0.000 0.192 89 E C 2.087 178.713 176.600 0.042 0.000 0.991 89 E CA 1.651 58.075 56.400 0.040 0.000 0.799 89 E CB -0.426 29.310 29.700 0.060 0.000 0.748 89 E HN 0.596 nan 8.360 nan 0.000 0.449 90 T N 1.037 115.611 114.554 0.034 0.000 2.708 90 T HA -0.136 4.213 4.350 -0.002 0.000 0.266 90 T C 1.829 176.538 174.700 0.014 0.000 1.037 90 T CA 1.104 63.221 62.100 0.029 0.000 1.146 90 T CB -0.158 68.724 68.868 0.024 0.000 0.865 90 T HN 0.127 nan 8.240 nan 0.000 0.435 91 R N 0.926 121.426 120.500 -0.001 0.000 2.096 91 R HA 0.024 4.363 4.340 -0.002 0.000 0.235 91 R C 2.768 179.042 176.300 -0.043 0.000 1.127 91 R CA 1.277 57.364 56.100 -0.021 0.000 0.968 91 R CB -0.414 29.869 30.300 -0.028 0.000 0.861 91 R HN 0.366 nan 8.270 nan 0.000 0.440 92 A N 1.120 123.911 122.820 -0.048 0.000 1.929 92 A HA -0.016 4.303 4.320 -0.002 0.000 0.216 92 A C 2.351 179.913 177.584 -0.037 0.000 1.176 92 A CA 1.363 53.326 52.037 -0.124 0.000 0.628 92 A CB -0.466 18.471 19.000 -0.104 0.000 0.816 92 A HN 0.370 nan 8.150 nan 0.000 0.444 93 A N 0.301 123.177 122.820 0.093 0.000 1.877 93 A HA -0.114 4.205 4.320 -0.002 0.000 0.216 93 A C 2.110 179.756 177.584 0.105 0.000 1.186 93 A CA 1.578 53.715 52.037 0.168 0.000 0.620 93 A CB -0.650 18.399 19.000 0.082 0.000 0.822 93 A HN 0.494 nan 8.150 nan 0.000 0.443 94 I N -0.225 120.367 120.570 0.037 0.000 2.163 94 I HA -0.301 3.868 4.170 -0.002 0.000 0.243 94 I C 2.940 179.058 176.117 0.002 0.000 1.085 94 I CA 1.221 62.530 61.300 0.014 0.000 1.347 94 I CB -0.394 37.604 38.000 -0.005 0.000 1.044 94 I HN 0.360 nan 8.210 nan 0.000 0.408 95 A N -0.109 122.683 122.820 -0.048 0.000 2.019 95 A HA -0.212 4.107 4.320 -0.002 0.000 0.219 95 A C 2.072 179.597 177.584 -0.099 0.000 1.164 95 A CA 1.292 53.268 52.037 -0.101 0.000 0.644 95 A CB -0.878 18.020 19.000 -0.171 0.000 0.805 95 A HN 0.416 nan 8.150 nan 0.000 0.449 96 Y N -0.746 119.530 120.300 -0.040 0.000 2.333 96 Y HA 0.151 4.700 4.550 -0.002 0.000 0.290 96 Y C 2.017 177.893 175.900 -0.040 0.000 1.144 96 Y CA 0.923 58.996 58.100 -0.045 0.000 1.228 96 Y CB -0.167 38.259 38.460 -0.057 0.000 0.985 96 Y HN 0.485 nan 8.280 nan 0.000 0.542 97 G N -1.103 107.764 108.800 0.111 0.000 2.145 97 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.145 97 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.145 97 G C 0.148 175.064 174.900 0.027 0.000 1.017 97 G CA -0.408 44.721 45.100 0.049 0.000 0.682 97 G HN 0.551 nan 8.290 nan 0.000 0.504 98 A N 0.263 123.104 122.820 0.034 0.000 2.565 98 A HA 0.418 4.737 4.320 -0.002 0.000 0.237 98 A C 1.321 178.897 177.584 -0.013 0.000 1.053 98 A CA 1.126 53.162 52.037 -0.002 0.000 0.755 98 A CB 0.278 19.280 19.000 0.002 0.000 0.980 98 A HN 0.279 nan 8.150 nan 0.000 0.506 99 D N 0.189 120.570 120.400 -0.032 0.000 2.234 99 D HA 0.021 4.659 4.640 -0.002 0.000 0.205 99 D C 0.745 177.029 176.300 -0.027 0.000 0.962 99 D CA 1.784 55.764 54.000 -0.034 0.000 0.855 99 D CB 0.109 40.877 40.800 -0.053 0.000 0.951 99 D HN 0.705 nan 8.370 nan 0.000 0.500 100 S N -0.797 114.890 115.700 -0.021 0.000 2.547 100 S HA 0.467 4.936 4.470 -0.002 0.000 0.270 100 S C -1.126 173.481 174.600 0.013 0.000 1.150 100 S CA -0.917 57.282 58.200 -0.001 0.000 0.850 100 S CB 2.179 65.383 63.200 0.007 0.000 1.118 100 S HN -0.185 nan 8.310 nan 0.000 0.461 101 V N 1.746 121.675 119.914 0.025 0.000 2.448 101 V HA 0.807 4.926 4.120 -0.002 0.000 0.295 101 V C 0.379 176.514 176.094 0.069 0.000 1.025 101 V CA -0.362 61.959 62.300 0.035 0.000 0.859 101 V CB 1.311 33.151 31.823 0.030 0.000 0.988 101 V HN 1.262 nan 8.190 nan 0.000 0.431 102 A N 4.787 127.673 122.820 0.110 0.000 2.260 102 A HA 0.652 4.970 4.320 -0.002 0.000 0.312 102 A C -0.381 177.299 177.584 0.160 0.000 1.321 102 A CA -0.320 51.800 52.037 0.138 0.000 0.928 102 A CB 0.937 20.044 19.000 0.178 0.000 1.158 102 A HN 0.768 nan 8.150 nan 0.000 0.542 103 V N 4.699 124.702 119.914 0.148 0.000 2.509 103 V HA 0.322 4.440 4.120 -0.002 0.000 0.284 103 V C 0.098 176.328 176.094 0.227 0.000 1.047 103 V CA -0.306 62.098 62.300 0.173 0.000 0.952 103 V CB 1.565 33.461 31.823 0.121 0.000 0.988 103 V HN 0.628 nan 8.190 nan 0.000 0.469 104 V N 8.136 128.210 119.914 0.267 0.000 2.415 104 V HA 0.142 4.261 4.120 -0.002 0.000 0.267 104 V C 0.263 176.524 176.094 0.278 0.000 1.042 104 V CA -0.253 62.223 62.300 0.293 0.000 1.000 104 V CB 0.036 32.027 31.823 0.281 0.000 1.015 104 V HN 0.737 nan 8.190 nan 0.000 0.478 105 F N 9.016 129.074 119.950 0.181 0.000 2.629 105 F HA 0.202 4.728 4.527 -0.002 0.000 0.369 105 F C -1.505 174.402 175.800 0.179 0.000 1.125 105 F CA -1.664 56.436 58.000 0.166 0.000 1.330 105 F CB 0.673 39.780 39.000 0.178 0.000 1.071 105 F HN 0.371 nan 8.300 nan 0.000 0.595 106 P HA 0.019 nan 4.420 nan 0.000 0.237 106 P C -0.445 176.783 177.300 -0.120 0.000 1.788 106 P CA 0.181 63.110 63.100 -0.285 0.000 1.061 106 P CB -0.874 30.619 31.700 -0.344 0.000 1.967 107 Y N 1.388 121.813 120.300 0.208 0.000 2.314 107 Y HA -0.024 4.525 4.550 -0.002 0.000 0.293 107 Y C 2.054 178.050 175.900 0.160 0.000 1.129 107 Y CA 0.575 58.863 58.100 0.312 0.000 1.201 107 Y CB -1.069 37.568 38.460 0.295 0.000 0.999 107 Y HN -0.105 nan 8.280 nan 0.000 0.541 108 R N 1.609 121.924 120.500 -0.309 0.000 2.083 108 R HA -0.119 4.220 4.340 -0.002 0.000 0.237 108 R C 2.658 178.939 176.300 -0.032 0.000 1.137 108 R CA 1.750 57.781 56.100 -0.116 0.000 0.951 108 R CB -1.392 28.777 30.300 -0.218 0.000 0.851 108 R HN 0.572 nan 8.270 nan 0.000 0.434 109 A N 0.597 123.372 122.820 -0.075 0.000 1.908 109 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 109 A C 2.066 179.673 177.584 0.038 0.000 1.181 109 A CA 1.630 53.649 52.037 -0.031 0.000 0.627 109 A CB -0.671 18.283 19.000 -0.076 0.000 0.818 109 A HN 0.280 nan 8.150 nan 0.000 0.445 110 L N -0.673 120.619 121.223 0.115 0.000 2.093 110 L HA -0.073 4.266 4.340 -0.002 0.000 0.208 110 L C 2.360 179.318 176.870 0.148 0.000 1.085 110 L CA 2.119 57.075 54.840 0.192 0.000 0.755 110 L CB -0.520 41.772 42.059 0.388 0.000 0.904 110 L HN 0.444 nan 8.230 nan 0.000 0.435 111 M N -0.726 118.961 119.600 0.145 0.000 2.296 111 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 111 M C 1.914 178.256 176.300 0.071 0.000 1.064 111 M CA 1.369 56.737 55.300 0.113 0.000 1.109 111 M CB -0.469 32.210 32.600 0.131 0.000 1.396 111 M HN 0.396 nan 8.290 nan 0.000 0.430 112 A N 0.102 122.954 122.820 0.054 0.000 2.259 112 A HA 0.411 4.729 4.320 -0.002 0.000 0.208 112 A C 1.615 179.220 177.584 0.035 0.000 1.201 112 A CA 0.648 52.705 52.037 0.033 0.000 0.824 112 A CB -0.962 18.047 19.000 0.015 0.000 0.838 112 A HN 0.657 nan 8.150 nan 0.000 0.485 113 G N -0.395 108.435 108.800 0.050 0.000 2.136 113 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.242 113 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.242 113 G C 0.007 174.935 174.900 0.047 0.000 0.989 113 G CA 0.211 45.341 45.100 0.049 0.000 0.682 113 G HN 0.635 nan 8.290 nan 0.000 0.522 114 N N 0.787 119.516 118.700 0.047 0.000 2.500 114 N HA 0.364 5.103 4.740 -0.002 0.000 0.236 114 N C 1.127 176.676 175.510 0.065 0.000 1.022 114 N CA -0.223 52.851 53.050 0.039 0.000 0.935 114 N CB 0.577 39.073 38.487 0.015 0.000 1.147 114 N HN 0.506 nan 8.380 nan 0.000 0.512 115 E N 1.568 121.816 120.200 0.080 0.000 2.318 115 E HA -0.119 4.230 4.350 -0.002 0.000 0.193 115 E C 0.827 177.506 176.600 0.131 0.000 0.998 115 E CA 0.364 56.841 56.400 0.129 0.000 0.859 115 E CB 0.409 30.172 29.700 0.105 0.000 0.812 115 E HN 0.560 nan 8.360 nan 0.000 0.492 116 Q N 1.104 120.952 119.800 0.079 0.000 2.049 116 Q HA -0.094 4.245 4.340 -0.002 0.000 0.198 116 Q C 2.110 178.173 176.000 0.106 0.000 0.971 116 Q CA 1.002 56.859 55.803 0.089 0.000 0.833 116 Q CB -0.348 28.415 28.738 0.042 0.000 0.896 116 Q HN 0.131 nan 8.270 nan 0.000 0.434 117 V N 0.136 120.070 119.914 0.033 0.000 2.324 117 V HA -0.222 3.897 4.120 -0.002 0.000 0.250 117 V C 1.954 177.991 176.094 -0.095 0.000 1.060 117 V CA 2.457 64.743 62.300 -0.023 0.000 1.042 117 V CB -1.035 30.752 31.823 -0.060 0.000 0.650 117 V HN 0.615 nan 8.190 nan 0.000 0.450 118 G N -1.490 107.193 108.800 -0.196 0.000 2.440 118 G HA2 -0.330 3.629 3.960 -0.002 0.000 0.218 118 G HA3 -0.330 3.629 3.960 -0.002 0.000 0.218 118 G C 1.523 176.392 174.900 -0.052 0.000 1.154 118 G CA 1.083 45.879 45.100 -0.507 0.000 0.767 118 G HN 0.563 nan 8.290 nan 0.000 0.552 119 F N 1.973 121.938 119.950 0.024 0.000 2.051 119 F HA -0.070 4.456 4.527 -0.002 0.000 0.296 119 F C 2.366 178.187 175.800 0.035 0.000 1.122 119 F CA 2.049 60.096 58.000 0.079 0.000 1.201 119 F CB -0.138 38.908 39.000 0.077 0.000 0.978 119 F HN 0.079 nan 8.300 nan 0.000 0.472 120 D N 0.586 121.078 120.400 0.154 0.000 2.123 120 D HA -0.214 4.425 4.640 -0.002 0.000 0.196 120 D C 2.361 178.626 176.300 -0.058 0.000 0.992 120 D CA 1.494 55.526 54.000 0.053 0.000 0.833 120 D CB -0.767 40.090 40.800 0.095 0.000 0.954 120 D HN 0.385 nan 8.370 nan 0.000 0.455 121 L N 0.453 121.635 121.223 -0.067 0.000 1.976 121 L HA -0.197 4.141 4.340 -0.002 0.000 0.209 121 L C 2.382 179.206 176.870 -0.078 0.000 1.071 121 L CA 1.159 55.952 54.840 -0.078 0.000 0.746 121 L CB -0.232 41.759 42.059 -0.113 0.000 0.890 121 L HN -0.114 nan 8.230 nan 0.000 0.432 122 V N 0.075 119.938 119.914 -0.085 0.000 2.255 122 V HA -0.373 3.746 4.120 -0.002 0.000 0.247 122 V C 2.566 178.588 176.094 -0.121 0.000 1.051 122 V CA 2.331 64.600 62.300 -0.051 0.000 1.018 122 V CB -0.683 31.149 31.823 0.015 0.000 0.641 122 V HN 0.492 nan 8.190 nan 0.000 0.445 123 K N 0.095 120.340 120.400 -0.259 0.000 2.089 123 K HA -0.260 4.058 4.320 -0.002 0.000 0.210 123 K C 2.132 178.661 176.600 -0.118 0.000 1.048 123 K CA 1.889 58.022 56.287 -0.258 0.000 0.926 123 K CB -0.405 31.865 32.500 -0.382 0.000 0.714 123 K HN 0.465 nan 8.250 nan 0.000 0.448 124 A N 0.180 122.949 122.820 -0.086 0.000 1.930 124 A HA -0.147 4.172 4.320 -0.002 0.000 0.217 124 A C 2.364 179.930 177.584 -0.031 0.000 1.175 124 A CA 1.583 53.594 52.037 -0.044 0.000 0.627 124 A CB -0.793 18.190 19.000 -0.029 0.000 0.815 124 A HN 0.563 nan 8.150 nan 0.000 0.443 125 C N -0.852 118.431 119.300 -0.028 0.000 2.457 125 C HA 0.012 4.471 4.460 -0.002 0.000 0.278 125 C C 2.651 177.634 174.990 -0.011 0.000 1.309 125 C CA 1.281 60.294 59.018 -0.010 0.000 1.735 125 C CB -0.694 27.050 27.740 0.007 0.000 1.992 125 C HN 0.688 nan 8.230 nan 0.000 0.493 126 K N 1.858 122.244 120.400 -0.025 0.000 2.032 126 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 126 K C 1.729 178.317 176.600 -0.019 0.000 1.048 126 K CA 1.803 58.076 56.287 -0.023 0.000 0.927 126 K CB -0.484 31.992 32.500 -0.039 0.000 0.712 126 K HN 0.563 nan 8.250 nan 0.000 0.441 127 E N -0.274 119.912 120.200 -0.024 0.000 2.058 127 E HA -0.193 4.156 4.350 -0.002 0.000 0.194 127 E C 1.982 178.576 176.600 -0.011 0.000 0.997 127 E CA 1.229 57.620 56.400 -0.015 0.000 0.801 127 E CB -0.298 29.394 29.700 -0.014 0.000 0.746 127 E HN 0.441 nan 8.360 nan 0.000 0.450 128 A N 1.023 123.836 122.820 -0.011 0.000 1.849 128 A HA -0.275 4.044 4.320 -0.002 0.000 0.217 128 A C 2.515 180.095 177.584 -0.008 0.000 1.202 128 A CA 1.776 53.807 52.037 -0.009 0.000 0.629 128 A CB -1.187 17.808 19.000 -0.008 0.000 0.834 128 A HN 0.426 nan 8.150 nan 0.000 0.447 129 C N -1.099 118.198 119.300 -0.005 0.000 2.413 129 C HA 0.022 4.481 4.460 -0.002 0.000 0.276 129 C C 3.354 178.341 174.990 -0.006 0.000 1.236 129 C CA 0.881 59.897 59.018 -0.004 0.000 1.735 129 C CB -1.541 26.199 27.740 0.000 0.000 2.031 129 C HN 0.712 nan 8.230 nan 0.000 0.474 130 A N 0.554 123.370 122.820 -0.006 0.000 1.933 130 A HA 0.053 4.372 4.320 -0.002 0.000 0.218 130 A C 2.370 179.951 177.584 -0.005 0.000 1.175 130 A CA 2.053 54.087 52.037 -0.005 0.000 0.628 130 A CB -0.903 18.094 19.000 -0.004 0.000 0.814 130 A HN 0.607 nan 8.150 nan 0.000 0.444 131 A N -0.511 122.305 122.820 -0.006 0.000 1.978 131 A HA 0.174 4.492 4.320 -0.002 0.000 0.220 131 A C 2.128 179.707 177.584 -0.007 0.000 1.170 131 A CA 1.920 53.954 52.037 -0.006 0.000 0.636 131 A CB -0.608 18.388 19.000 -0.007 0.000 0.810 131 A HN 1.163 nan 8.150 nan 0.000 0.448 132 A N -1.223 121.592 122.820 -0.008 0.000 2.387 132 A HA 0.301 4.620 4.320 -0.002 0.000 0.234 132 A C 0.608 178.186 177.584 -0.009 0.000 1.253 132 A CA 0.309 52.340 52.037 -0.009 0.000 0.894 132 A CB -0.290 18.704 19.000 -0.010 0.000 0.963 132 A HN 0.492 nan 8.150 nan 0.000 0.508 133 N N -0.767 117.927 118.700 -0.009 0.000 2.725 133 N HA -0.130 4.608 4.740 -0.002 0.000 0.249 133 N C -0.461 175.041 175.510 -0.013 0.000 1.103 133 N CA 1.065 54.108 53.050 -0.011 0.000 0.707 133 N CB -1.587 36.894 38.487 -0.011 0.000 1.043 133 N HN 0.277 nan 8.380 nan 0.000 0.553 134 V N 1.347 121.254 119.914 -0.011 0.000 2.435 134 V HA 0.357 4.476 4.120 -0.002 0.000 0.290 134 V C 1.013 177.101 176.094 -0.010 0.000 1.030 134 V CA -0.757 61.536 62.300 -0.010 0.000 0.881 134 V CB 2.024 33.844 31.823 -0.005 0.000 0.983 134 V HN 0.112 nan 8.190 nan 0.000 0.445 135 L N 4.961 126.176 121.223 -0.014 0.000 2.455 135 L HA 0.226 4.565 4.340 -0.002 0.000 0.272 135 L C -0.203 176.667 176.870 0.001 0.000 1.174 135 L CA -0.082 54.750 54.840 -0.013 0.000 0.869 135 L CB 0.548 42.593 42.059 -0.024 0.000 1.130 135 L HN 0.476 nan 8.230 nan 0.000 0.474 136 L N 4.377 125.603 121.223 0.004 0.000 2.262 136 L HA 0.572 4.911 4.340 -0.002 0.000 0.288 136 L C 0.147 177.031 176.870 0.022 0.000 1.035 136 L CA 0.130 54.981 54.840 0.018 0.000 0.820 136 L CB 1.039 43.108 42.059 0.016 0.000 1.204 136 L HN 0.656 nan 8.230 nan 0.000 0.424 137 A N 4.737 127.577 122.820 0.033 0.000 2.303 137 A HA 0.777 5.096 4.320 -0.002 0.000 0.317 137 A C -0.985 176.637 177.584 0.063 0.000 1.149 137 A CA -0.551 51.504 52.037 0.029 0.000 0.822 137 A CB 1.275 20.283 19.000 0.014 0.000 1.131 137 A HN 0.492 nan 8.150 nan 0.000 0.493 138 V N 3.331 123.284 119.914 0.065 0.000 2.376 138 V HA 0.263 4.381 4.120 -0.002 0.000 0.287 138 V C -0.366 175.787 176.094 0.098 0.000 1.015 138 V CA -0.106 62.264 62.300 0.116 0.000 0.834 138 V CB 1.133 33.044 31.823 0.146 0.000 1.001 138 V HN 0.727 nan 8.190 nan 0.000 0.428 139 I N 6.182 126.835 120.570 0.139 0.000 2.363 139 I HA 0.213 4.382 4.170 -0.002 0.000 0.292 139 I C 1.413 177.622 176.117 0.153 0.000 1.075 139 I CA 0.104 61.475 61.300 0.117 0.000 1.333 139 I CB 0.945 39.045 38.000 0.166 0.000 1.415 139 I HN 0.732 nan 8.210 nan 0.000 0.502 140 I N 2.066 122.664 120.570 0.047 0.000 3.603 140 I HA 0.213 4.382 4.170 -0.002 0.000 0.297 140 I C 0.490 176.542 176.117 -0.109 0.000 1.269 140 I CA 0.124 61.424 61.300 0.001 0.000 1.361 140 I CB -0.024 37.878 38.000 -0.164 0.000 1.063 140 I HN 0.627 nan 8.210 nan 0.000 0.448 141 E N 2.329 122.439 120.200 -0.150 0.000 2.260 141 E HA -0.189 4.160 4.350 -0.002 0.000 0.204 141 E C 0.984 177.402 176.600 -0.303 0.000 1.319 141 E CA 0.774 56.982 56.400 -0.319 0.000 0.679 141 E CB -1.497 27.769 29.700 -0.722 0.000 1.158 141 E HN 0.781 nan 8.360 nan 0.000 0.376 142 T N -2.688 111.779 114.554 -0.145 0.000 2.881 142 T HA -0.083 4.266 4.350 -0.002 0.000 0.270 142 T C 1.847 176.499 174.700 -0.079 0.000 1.068 142 T CA 1.021 63.068 62.100 -0.088 0.000 1.131 142 T CB -0.091 68.766 68.868 -0.019 0.000 0.871 142 T HN 0.435 nan 8.240 nan 0.000 0.479 143 G N 0.583 109.331 108.800 -0.086 0.000 2.679 143 G HA2 -0.001 3.957 3.960 -0.002 0.000 0.212 143 G HA3 -0.001 3.957 3.960 -0.002 0.000 0.212 143 G C 1.541 176.399 174.900 -0.070 0.000 1.137 143 G CA 0.163 45.229 45.100 -0.057 0.000 0.787 143 G HN 0.463 nan 8.290 nan 0.000 0.534 144 E N -0.137 119.977 120.200 -0.142 0.000 2.256 144 E HA 0.163 4.512 4.350 -0.002 0.000 0.198 144 E C 2.626 179.203 176.600 -0.039 0.000 0.908 144 E CA -0.224 56.117 56.400 -0.098 0.000 0.915 144 E CB -0.213 29.369 29.700 -0.197 0.000 0.890 144 E HN 0.348 nan 8.360 nan 0.000 0.484 145 L N 0.961 122.132 121.223 -0.087 0.000 2.013 145 L HA -0.256 4.083 4.340 -0.002 0.000 0.212 145 L C 1.631 178.507 176.870 0.010 0.000 1.073 145 L CA 1.711 56.552 54.840 0.001 0.000 0.753 145 L CB -0.359 41.688 42.059 -0.019 0.000 0.890 145 L HN 0.168 nan 8.230 nan 0.000 0.432 146 K N -1.417 118.977 120.400 -0.010 0.000 11.019 146 K HA -0.286 4.033 4.320 -0.002 0.000 0.526 146 K C 0.485 177.087 176.600 0.003 0.000 0.390 146 K CA 1.880 58.167 56.287 0.001 0.000 1.933 146 K CB -1.265 31.242 32.500 0.012 0.000 0.774 146 K HN 0.308 nan 8.250 nan 0.000 1.230 147 D N 1.659 122.065 120.400 0.010 0.000 2.772 147 D HA -0.109 4.530 4.640 -0.002 0.000 0.227 147 D C 1.128 177.429 176.300 0.001 0.000 1.114 147 D CA 1.252 55.257 54.000 0.009 0.000 0.832 147 D CB 0.758 41.569 40.800 0.018 0.000 1.154 147 D HN 0.363 nan 8.370 nan 0.000 0.514 148 E N 3.582 123.779 120.200 -0.005 0.000 2.070 148 E HA -0.280 4.068 4.350 -0.002 0.000 0.197 148 E C 1.748 178.342 176.600 -0.011 0.000 1.004 148 E CA 1.646 58.038 56.400 -0.012 0.000 0.805 148 E CB 0.013 29.703 29.700 -0.017 0.000 0.744 148 E HN 0.572 nan 8.360 nan 0.000 0.451 149 A N 0.870 123.688 122.820 -0.003 0.000 1.908 149 A HA -0.166 4.153 4.320 -0.002 0.000 0.218 149 A C 2.262 179.850 177.584 0.006 0.000 1.181 149 A CA 1.512 53.550 52.037 0.001 0.000 0.627 149 A CB -0.703 18.302 19.000 0.007 0.000 0.818 149 A HN 0.360 nan 8.150 nan 0.000 0.445 150 L N -0.719 120.511 121.223 0.013 0.000 2.056 150 L HA -0.140 4.199 4.340 -0.002 0.000 0.207 150 L C 2.491 179.357 176.870 -0.006 0.000 1.078 150 L CA 1.103 55.957 54.840 0.023 0.000 0.749 150 L CB -0.478 41.608 42.059 0.044 0.000 0.901 150 L HN 0.376 nan 8.230 nan 0.000 0.433 151 I N -0.454 120.106 120.570 -0.017 0.000 2.151 151 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 151 I C 2.797 178.885 176.117 -0.049 0.000 1.080 151 I CA 1.472 62.748 61.300 -0.039 0.000 1.339 151 I CB -0.355 37.628 38.000 -0.027 0.000 1.039 151 I HN 0.212 nan 8.210 nan 0.000 0.409 152 R N 0.357 120.837 120.500 -0.034 0.000 2.081 152 R HA -0.203 4.136 4.340 -0.002 0.000 0.235 152 R C 2.362 178.645 176.300 -0.029 0.000 1.131 152 R CA 1.245 57.327 56.100 -0.031 0.000 0.960 152 R CB -0.259 30.029 30.300 -0.021 0.000 0.856 152 R HN 0.102 nan 8.270 nan 0.000 0.436 153 K N 1.004 121.391 120.400 -0.020 0.000 2.009 153 K HA -0.081 4.238 4.320 -0.002 0.000 0.210 153 K C 1.845 178.416 176.600 -0.049 0.000 1.049 153 K CA 1.968 58.253 56.287 -0.003 0.000 0.929 153 K CB -0.664 31.852 32.500 0.026 0.000 0.714 153 K HN 0.145 nan 8.250 nan 0.000 0.440 154 A N 0.018 122.750 122.820 -0.146 0.000 1.908 154 A HA -0.158 4.160 4.320 -0.002 0.000 0.218 154 A C 2.311 179.640 177.584 -0.425 0.000 1.181 154 A CA 2.363 54.103 52.037 -0.494 0.000 0.627 154 A CB -0.851 17.812 19.000 -0.562 0.000 0.818 154 A HN 0.392 nan 8.150 nan 0.000 0.445 155 S N -0.550 115.029 115.700 -0.201 0.000 2.356 155 S HA -0.186 4.282 4.470 -0.002 0.000 0.223 155 S C 2.035 176.616 174.600 -0.032 0.000 1.032 155 S CA 1.379 59.521 58.200 -0.097 0.000 1.005 155 S CB -0.330 62.846 63.200 -0.039 0.000 0.867 155 S HN 0.801 nan 8.310 nan 0.000 0.449 156 E N 1.316 121.511 120.200 -0.009 0.000 2.047 156 E HA -0.146 4.203 4.350 -0.002 0.000 0.191 156 E C 2.061 178.719 176.600 0.098 0.000 0.987 156 E CA 1.069 57.494 56.400 0.042 0.000 0.799 156 E CB -0.331 29.391 29.700 0.037 0.000 0.752 156 E HN 0.493 nan 8.360 nan 0.000 0.449 157 I N 1.465 122.108 120.570 0.121 0.000 2.118 157 I HA -0.307 3.861 4.170 -0.002 0.000 0.241 157 I C 2.717 179.001 176.117 0.279 0.000 1.070 157 I CA 1.497 62.964 61.300 0.277 0.000 1.327 157 I CB -0.327 37.897 38.000 0.374 0.000 1.034 157 I HN 0.090 nan 8.210 nan 0.000 0.405 158 S N 0.871 116.666 115.700 0.158 0.000 2.353 158 S HA -0.179 4.290 4.470 -0.002 0.000 0.222 158 S C 2.016 176.674 174.600 0.096 0.000 1.035 158 S CA 1.532 59.814 58.200 0.137 0.000 1.025 158 S CB -0.482 62.740 63.200 0.037 0.000 0.902 158 S HN 0.322 nan 8.310 nan 0.000 0.440 159 I N 1.404 122.025 120.570 0.084 0.000 2.127 159 I HA -0.267 3.902 4.170 -0.002 0.000 0.241 159 I C 2.486 178.668 176.117 0.108 0.000 1.075 159 I CA 1.406 62.757 61.300 0.086 0.000 1.334 159 I CB -0.309 37.739 38.000 0.079 0.000 1.040 159 I HN 0.221 nan 8.210 nan 0.000 0.405 160 K N 0.728 121.227 120.400 0.165 0.000 2.063 160 K HA -0.136 4.183 4.320 -0.002 0.000 0.208 160 K C 2.074 178.824 176.600 0.250 0.000 1.048 160 K CA 1.525 57.962 56.287 0.249 0.000 0.928 160 K CB -0.297 32.403 32.500 0.333 0.000 0.713 160 K HN 0.327 nan 8.250 nan 0.000 0.442 161 A N 0.166 123.031 122.820 0.076 0.000 2.216 161 A HA 0.057 4.375 4.320 -0.002 0.000 0.214 161 A C 1.324 178.794 177.584 -0.190 0.000 1.160 161 A CA 1.235 53.003 52.037 -0.447 0.000 0.725 161 A CB -0.411 18.203 19.000 -0.645 0.000 0.784 161 A HN 0.485 nan 8.150 nan 0.000 0.472 162 G N -2.646 106.132 108.800 -0.036 0.000 2.143 162 G HA2 0.206 4.165 3.960 -0.002 0.000 0.175 162 G HA3 0.206 4.165 3.960 -0.002 0.000 0.175 162 G C 0.279 175.182 174.900 0.006 0.000 1.004 162 G CA 0.028 45.121 45.100 -0.012 0.000 0.671 162 G HN 1.503 nan 8.290 nan 0.000 0.512 163 A N 0.206 123.041 122.820 0.025 0.000 2.511 163 A HA 0.511 4.829 4.320 -0.002 0.000 0.242 163 A C 1.176 178.780 177.584 0.033 0.000 1.069 163 A CA 0.899 52.958 52.037 0.036 0.000 0.763 163 A CB 0.307 19.340 19.000 0.055 0.000 1.001 163 A HN 0.224 nan 8.150 nan 0.000 0.498 164 D N 0.738 121.150 120.400 0.019 0.000 2.305 164 D HA 0.029 4.668 4.640 -0.002 0.000 0.206 164 D C -0.096 176.205 176.300 0.001 0.000 0.974 164 D CA 0.984 54.988 54.000 0.006 0.000 0.871 164 D CB 0.226 41.016 40.800 -0.016 0.000 0.947 164 D HN 0.550 nan 8.370 nan 0.000 0.516 165 N N 0.116 118.819 118.700 0.006 0.000 2.396 165 N HA 0.329 5.068 4.740 -0.002 0.000 0.275 165 N C -0.864 174.656 175.510 0.016 0.000 1.218 165 N CA -0.513 52.534 53.050 -0.005 0.000 0.812 165 N CB 2.991 41.437 38.487 -0.067 0.000 1.592 165 N HN -0.058 nan 8.380 nan 0.000 0.480 166 I N -1.495 119.099 120.570 0.040 0.000 2.474 166 I HA 0.751 4.920 4.170 -0.002 0.000 0.294 166 I C -0.808 175.294 176.117 -0.025 0.000 1.005 166 I CA -0.847 60.481 61.300 0.047 0.000 1.113 166 I CB 1.842 39.905 38.000 0.104 0.000 1.289 166 I HN -0.006 nan 8.210 nan 0.000 0.436 167 V N 4.011 123.888 119.914 -0.061 0.000 2.588 167 V HA 0.280 4.399 4.120 -0.002 0.000 0.304 167 V C 1.171 177.209 176.094 -0.092 0.000 1.042 167 V CA 0.022 62.212 62.300 -0.184 0.000 0.877 167 V CB 1.689 33.419 31.823 -0.154 0.000 0.996 167 V HN 1.000 nan 8.190 nan 0.000 0.425 168 T N 1.154 115.634 114.554 -0.123 0.000 2.652 168 T HA -0.041 4.307 4.350 -0.002 0.000 0.267 168 T C 0.720 175.390 174.700 -0.049 0.000 1.039 168 T CA 1.491 63.580 62.100 -0.019 0.000 1.153 168 T CB -0.004 68.885 68.868 0.035 0.000 0.863 168 T HN 0.620 nan 8.240 nan 0.000 0.428 169 S N -0.303 115.356 115.700 -0.068 0.000 2.671 169 S HA 0.516 4.985 4.470 -0.002 0.000 0.277 169 S C 0.930 175.523 174.600 -0.012 0.000 1.165 169 S CA -0.259 57.907 58.200 -0.056 0.000 0.822 169 S CB 1.781 64.949 63.200 -0.053 0.000 1.150 169 S HN 0.575 nan 8.310 nan 0.000 0.479 170 T N -1.980 112.570 114.554 -0.006 0.000 3.051 170 T HA 0.382 4.731 4.350 -0.002 0.000 0.255 170 T C 1.483 176.263 174.700 0.134 0.000 1.085 170 T CA 0.953 63.101 62.100 0.079 0.000 1.109 170 T CB -0.262 68.425 68.868 -0.302 0.000 0.921 170 T HN 1.748 nan 8.240 nan 0.000 0.488 171 G N 1.571 110.391 108.800 0.033 0.000 2.176 171 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.253 171 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.253 171 G C 0.714 175.640 174.900 0.044 0.000 0.979 171 G CA 0.280 45.411 45.100 0.051 0.000 0.641 171 G HN 0.487 nan 8.290 nan 0.000 0.530 172 K N 0.125 120.514 120.400 -0.019 0.000 2.414 172 K HA 0.523 4.841 4.320 -0.002 0.000 0.204 172 K C 0.965 177.541 176.600 -0.039 0.000 1.026 172 K CA 0.753 57.017 56.287 -0.040 0.000 1.108 172 K CB 0.492 32.898 32.500 -0.158 0.000 0.855 172 K HN 1.007 nan 8.250 nan 0.000 0.517 173 V N -4.441 115.456 119.914 -0.029 0.000 3.139 173 V HA 0.730 4.849 4.120 -0.002 0.000 0.310 173 V C 1.073 177.167 176.094 -0.000 0.000 1.260 173 V CA -0.491 61.803 62.300 -0.010 0.000 1.064 173 V CB 1.172 32.985 31.823 -0.017 0.000 1.160 173 V HN -0.176 nan 8.190 nan 0.000 0.470 174 A N -0.587 122.237 122.820 0.006 0.000 1.935 174 A HA 0.453 4.772 4.320 -0.002 0.000 0.214 174 A C 0.891 178.481 177.584 0.010 0.000 1.178 174 A CA 1.042 53.087 52.037 0.013 0.000 0.640 174 A CB -0.222 18.789 19.000 0.018 0.000 0.825 174 A HN 0.911 nan 8.150 nan 0.000 0.447 175 V N 0.243 120.158 119.914 0.002 0.000 2.378 175 V HA 0.559 4.678 4.120 -0.002 0.000 0.288 175 V C 0.960 177.052 176.094 -0.004 0.000 1.016 175 V CA -0.378 61.925 62.300 0.006 0.000 0.840 175 V CB 0.810 32.637 31.823 0.007 0.000 0.994 175 V HN 0.455 nan 8.190 nan 0.000 0.431 176 G N 3.256 112.061 108.800 0.008 0.000 2.546 176 G HA2 0.556 4.515 3.960 -0.002 0.000 0.239 176 G HA3 0.556 4.515 3.960 -0.002 0.000 0.239 176 G C 0.389 175.314 174.900 0.041 0.000 1.476 176 G CA 0.002 45.107 45.100 0.007 0.000 1.064 176 G HN 1.046 nan 8.290 nan 0.000 0.561 177 A N -0.759 122.099 122.820 0.063 0.000 2.520 177 A HA 0.526 4.845 4.320 -0.002 0.000 0.235 177 A C 0.799 178.525 177.584 0.236 0.000 1.065 177 A CA 0.982 53.117 52.037 0.163 0.000 0.764 177 A CB -0.347 18.761 19.000 0.180 0.000 1.002 177 A HN 1.522 nan 8.150 nan 0.000 0.502 178 T N -0.788 113.925 114.554 0.266 0.000 2.906 178 T HA 0.634 4.983 4.350 -0.002 0.000 0.295 178 T C -2.385 172.405 174.700 0.149 0.000 1.075 178 T CA -1.606 60.631 62.100 0.227 0.000 1.005 178 T CB 1.695 70.623 68.868 0.099 0.000 1.136 178 T HN 0.218 nan 8.240 nan 0.000 0.498 179 P HA -0.109 nan 4.420 nan 0.000 0.216 179 P C 1.362 178.557 177.300 -0.175 0.000 1.150 179 P CA 1.072 63.955 63.100 -0.361 0.000 0.843 179 P CB 0.186 31.703 31.700 -0.306 0.000 0.787 180 E N -0.112 120.039 120.200 -0.081 0.000 2.047 180 E HA -0.138 4.211 4.350 -0.002 0.000 0.191 180 E C 1.984 178.559 176.600 -0.041 0.000 0.987 180 E CA 1.890 58.254 56.400 -0.061 0.000 0.799 180 E CB -0.805 28.873 29.700 -0.036 0.000 0.752 180 E HN 0.209 nan 8.360 nan 0.000 0.449 181 S N 0.114 115.819 115.700 0.008 0.000 2.406 181 S HA -0.014 4.455 4.470 -0.002 0.000 0.228 181 S C 2.205 176.817 174.600 0.019 0.000 1.020 181 S CA 0.776 58.989 58.200 0.022 0.000 0.965 181 S CB -0.376 62.860 63.200 0.060 0.000 0.798 181 S HN 0.365 nan 8.310 nan 0.000 0.488 182 A N 2.813 125.670 122.820 0.061 0.000 1.902 182 A HA -0.105 4.213 4.320 -0.002 0.000 0.217 182 A C 2.299 179.686 177.584 -0.328 0.000 1.181 182 A CA 1.640 53.654 52.037 -0.038 0.000 0.623 182 A CB -0.709 18.420 19.000 0.216 0.000 0.818 182 A HN 0.580 nan 8.150 nan 0.000 0.443 183 R N -0.290 120.087 120.500 -0.205 0.000 2.075 183 R HA -0.037 4.302 4.340 -0.002 0.000 0.232 183 R C 1.927 178.110 176.300 -0.196 0.000 1.126 183 R CA 1.656 57.629 56.100 -0.212 0.000 0.963 183 R CB -0.443 29.757 30.300 -0.167 0.000 0.858 183 R HN 0.482 nan 8.270 nan 0.000 0.435 184 I N 0.852 121.337 120.570 -0.142 0.000 2.163 184 I HA -0.327 3.842 4.170 -0.002 0.000 0.243 184 I C 2.497 178.544 176.117 -0.118 0.000 1.085 184 I CA 1.636 62.870 61.300 -0.110 0.000 1.347 184 I CB -0.155 37.804 38.000 -0.068 0.000 1.044 184 I HN 0.290 nan 8.210 nan 0.000 0.408 185 M N -0.724 118.793 119.600 -0.139 0.000 2.117 185 M HA -0.249 4.229 4.480 -0.002 0.000 0.262 185 M C 2.404 178.604 176.300 -0.167 0.000 1.065 185 M CA 1.883 57.109 55.300 -0.122 0.000 1.114 185 M CB -0.315 32.265 32.600 -0.034 0.000 1.361 185 M HN 0.247 nan 8.290 nan 0.000 0.408 186 M N -0.491 118.913 119.600 -0.326 0.000 2.254 186 M HA -0.158 4.321 4.480 -0.002 0.000 0.265 186 M C 1.737 177.983 176.300 -0.090 0.000 1.066 186 M CA 1.450 56.640 55.300 -0.183 0.000 1.123 186 M CB -0.305 32.135 32.600 -0.267 0.000 1.388 186 M HN 0.254 nan 8.290 nan 0.000 0.425 187 E N -0.410 119.693 120.200 -0.162 0.000 2.204 187 E HA -0.143 4.206 4.350 -0.002 0.000 0.194 187 E C 1.969 178.527 176.600 -0.069 0.000 0.989 187 E CA 1.012 57.325 56.400 -0.145 0.000 0.824 187 E CB 0.015 29.628 29.700 -0.145 0.000 0.756 187 E HN 0.317 nan 8.360 nan 0.000 0.477 188 V N 1.501 121.390 119.914 -0.042 0.000 2.307 188 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 188 V C 2.245 178.358 176.094 0.030 0.000 1.045 188 V CA 1.401 63.696 62.300 -0.009 0.000 1.024 188 V CB -0.359 31.460 31.823 -0.007 0.000 0.651 188 V HN 0.276 nan 8.190 nan 0.000 0.449 189 I N -0.130 120.478 120.570 0.064 0.000 2.194 189 I HA -0.309 3.860 4.170 -0.002 0.000 0.246 189 I C 2.766 178.959 176.117 0.126 0.000 1.093 189 I CA 1.981 63.341 61.300 0.099 0.000 1.355 189 I CB -0.508 37.557 38.000 0.108 0.000 1.046 189 I HN 0.280 nan 8.210 nan 0.000 0.413 190 R N 1.059 121.677 120.500 0.196 0.000 2.070 190 R HA -0.200 4.138 4.340 -0.002 0.000 0.233 190 R C 1.857 178.180 176.300 0.037 0.000 1.137 190 R CA 2.144 58.334 56.100 0.149 0.000 0.945 190 R CB -0.206 30.036 30.300 -0.096 0.000 0.845 190 R HN 0.251 nan 8.270 nan 0.000 0.430 191 D N 0.160 120.560 120.400 0.001 0.000 2.178 191 D HA -0.139 4.500 4.640 -0.002 0.000 0.201 191 D C 1.688 177.993 176.300 0.009 0.000 0.980 191 D CA 1.289 55.282 54.000 -0.011 0.000 0.842 191 D CB 0.016 40.803 40.800 -0.022 0.000 0.948 191 D HN 0.345 nan 8.370 nan 0.000 0.472 192 M N -1.194 118.421 119.600 0.025 0.000 2.556 192 M HA 0.152 4.631 4.480 -0.002 0.000 0.245 192 M C 0.983 177.307 176.300 0.039 0.000 1.128 192 M CA 0.448 55.768 55.300 0.033 0.000 1.069 192 M CB 0.703 33.329 32.600 0.043 0.000 1.469 192 M HN 0.054 nan 8.290 nan 0.000 0.494 193 G N 1.523 110.347 108.800 0.042 0.000 2.198 193 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.257 193 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.257 193 G C 0.280 175.210 174.900 0.049 0.000 1.042 193 G CA 0.313 45.438 45.100 0.042 0.000 0.791 193 G HN 0.581 nan 8.290 nan 0.000 0.502 194 V N -2.243 117.704 119.914 0.056 0.000 2.988 194 V HA 0.505 4.623 4.120 -0.002 0.000 0.356 194 V C 1.516 177.662 176.094 0.088 0.000 1.380 194 V CA 0.769 63.112 62.300 0.072 0.000 1.184 194 V CB 0.723 32.594 31.823 0.080 0.000 1.204 194 V HN 0.417 nan 8.190 nan 0.000 0.530 195 E N 1.349 121.571 120.200 0.037 0.000 2.358 195 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 195 E C 1.426 178.159 176.600 0.223 0.000 1.010 195 E CA 0.890 57.291 56.400 0.002 0.000 0.856 195 E CB -0.103 29.265 29.700 -0.554 0.000 0.795 195 E HN 0.675 nan 8.360 nan 0.000 0.504 196 K N 0.683 121.158 120.400 0.125 0.000 2.097 196 K HA -0.045 4.274 4.320 -0.002 0.000 0.205 196 K C 1.769 178.542 176.600 0.289 0.000 1.050 196 K CA 1.848 58.212 56.287 0.129 0.000 0.938 196 K CB -0.019 32.536 32.500 0.093 0.000 0.718 196 K HN 0.315 nan 8.250 nan 0.000 0.442 197 T N -2.255 112.426 114.554 0.211 0.000 3.054 197 T HA 0.229 4.577 4.350 -0.002 0.000 0.255 197 T C 0.187 174.977 174.700 0.149 0.000 1.035 197 T CA -0.446 61.754 62.100 0.167 0.000 0.941 197 T CB 0.428 69.357 68.868 0.101 0.000 1.026 197 T HN -0.212 nan 8.240 nan 0.000 0.533 198 V N 1.206 121.257 119.914 0.228 0.000 2.612 198 V HA 0.740 4.859 4.120 -0.002 0.000 0.301 198 V C 0.539 176.822 176.094 0.315 0.000 1.059 198 V CA -1.004 61.409 62.300 0.188 0.000 0.886 198 V CB 1.477 33.394 31.823 0.156 0.000 1.007 198 V HN 0.496 nan 8.190 nan 0.000 0.426 199 G N 2.456 111.352 108.800 0.160 0.000 2.522 199 G HA2 0.672 4.631 3.960 -0.002 0.000 0.304 199 G HA3 0.672 4.631 3.960 -0.002 0.000 0.304 199 G C -1.456 173.560 174.900 0.192 0.000 1.210 199 G CA -0.369 44.815 45.100 0.141 0.000 0.960 199 G HN 0.523 nan 8.290 nan 0.000 0.497 200 F N -0.149 119.786 119.950 -0.025 0.000 2.540 200 F HA 0.709 5.235 4.527 -0.002 0.000 0.317 200 F C -0.712 174.804 175.800 -0.473 0.000 1.104 200 F CA -1.541 56.373 58.000 -0.142 0.000 0.913 200 F CB 1.774 40.774 39.000 0.000 0.000 1.170 200 F HN 0.252 nan 8.300 nan 0.000 0.450 201 I N 7.382 127.119 120.570 -1.388 0.000 2.476 201 I HA 0.316 4.485 4.170 -0.002 0.000 0.281 201 I C -2.630 172.671 176.117 -1.360 0.000 1.040 201 I CA -1.979 58.566 61.300 -1.258 0.000 1.094 201 I CB 1.951 39.520 38.000 -0.719 0.000 1.219 201 I HN 0.340 nan 8.210 nan 0.000 0.450 202 P HA 0.180 nan 4.420 nan 0.000 0.282 202 P C -0.526 176.575 177.300 -0.331 0.000 1.274 202 P CA -0.156 62.648 63.100 -0.494 0.000 0.770 202 P CB 1.590 33.194 31.700 -0.161 0.000 0.867 203 V N 4.034 123.810 119.914 -0.231 0.000 2.398 203 V HA 0.665 4.784 4.120 -0.002 0.000 0.286 203 V C 0.925 176.963 176.094 -0.092 0.000 1.026 203 V CA 0.599 62.795 62.300 -0.173 0.000 0.868 203 V CB 0.529 32.244 31.823 -0.181 0.000 0.982 203 V HN 1.065 nan 8.190 nan 0.000 0.443 204 G N 3.873 112.627 108.800 -0.075 0.000 2.796 204 G HA2 0.289 4.247 3.960 -0.002 0.000 0.226 204 G HA3 0.289 4.247 3.960 -0.002 0.000 0.226 204 G C 0.916 175.788 174.900 -0.047 0.000 1.381 204 G CA -0.109 44.965 45.100 -0.042 0.000 0.867 204 G HN 2.170 nan 8.290 nan 0.000 0.552 205 G N -2.919 105.877 108.800 -0.008 0.000 2.322 205 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.264 205 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.264 205 G C 0.655 175.522 174.900 -0.056 0.000 0.992 205 G CA 1.464 46.580 45.100 0.028 0.000 0.624 205 G HN 2.062 nan 8.290 nan 0.000 0.543 206 V N 0.447 120.265 119.914 -0.160 0.000 2.293 206 V HA 0.602 4.720 4.120 -0.002 0.000 0.275 206 V C 1.016 177.034 176.094 -0.127 0.000 1.021 206 V CA -0.000 62.173 62.300 -0.212 0.000 0.815 206 V CB 1.176 32.822 31.823 -0.295 0.000 1.025 206 V HN 0.314 nan 8.190 nan 0.000 0.448 207 R N 1.774 122.231 120.500 -0.072 0.000 2.287 207 R HA 0.193 4.532 4.340 -0.002 0.000 0.197 207 R C 0.885 177.149 176.300 -0.059 0.000 0.900 207 R CA 0.717 56.785 56.100 -0.052 0.000 1.052 207 R CB 0.847 31.137 30.300 -0.017 0.000 1.117 207 R HN 0.809 nan 8.270 nan 0.000 0.568 208 T N -4.307 110.212 114.554 -0.058 0.000 2.916 208 T HA 0.593 4.942 4.350 -0.002 0.000 0.292 208 T C 1.030 175.683 174.700 -0.078 0.000 1.064 208 T CA -0.405 61.665 62.100 -0.050 0.000 1.011 208 T CB 1.901 70.760 68.868 -0.015 0.000 1.152 208 T HN -0.040 nan 8.240 nan 0.000 0.510 209 A N 0.760 123.540 122.820 -0.067 0.000 1.917 209 A HA -0.102 4.217 4.320 -0.002 0.000 0.219 209 A C 2.026 179.585 177.584 -0.042 0.000 1.182 209 A CA 2.038 54.031 52.037 -0.073 0.000 0.633 209 A CB -1.146 17.827 19.000 -0.044 0.000 0.819 209 A HN 0.905 nan 8.150 nan 0.000 0.448 210 E N 0.609 120.804 120.200 -0.008 0.000 2.110 210 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 210 E C 1.609 178.246 176.600 0.063 0.000 0.988 210 E CA 1.267 57.681 56.400 0.023 0.000 0.804 210 E CB -0.328 29.388 29.700 0.026 0.000 0.745 210 E HN 0.593 nan 8.360 nan 0.000 0.458 211 D N 0.404 120.845 120.400 0.068 0.000 2.106 211 D HA -0.190 4.448 4.640 -0.002 0.000 0.191 211 D C 1.872 178.308 176.300 0.228 0.000 0.997 211 D CA 1.765 55.866 54.000 0.168 0.000 0.834 211 D CB -0.466 40.395 40.800 0.102 0.000 0.956 211 D HN 0.230 nan 8.370 nan 0.000 0.448 212 A N 0.796 123.620 122.820 0.005 0.000 1.908 212 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 212 A C 2.158 179.835 177.584 0.154 0.000 1.181 212 A CA 2.009 53.993 52.037 -0.089 0.000 0.627 212 A CB -0.770 17.905 19.000 -0.543 0.000 0.818 212 A HN 0.305 nan 8.150 nan 0.000 0.445 213 Q N -0.308 119.544 119.800 0.087 0.000 2.061 213 Q HA -0.244 4.095 4.340 -0.002 0.000 0.204 213 Q C 2.218 178.303 176.000 0.142 0.000 0.984 213 Q CA 1.968 57.830 55.803 0.098 0.000 0.846 213 Q CB -0.164 28.606 28.738 0.053 0.000 0.902 213 Q HN 0.574 nan 8.270 nan 0.000 0.421 214 K N -0.110 120.392 120.400 0.170 0.000 2.097 214 K HA -0.168 4.151 4.320 -0.002 0.000 0.205 214 K C 1.713 178.426 176.600 0.189 0.000 1.050 214 K CA 1.403 57.776 56.287 0.144 0.000 0.938 214 K CB -0.419 32.149 32.500 0.114 0.000 0.718 214 K HN 0.379 nan 8.250 nan 0.000 0.442 215 Y N 1.174 121.597 120.300 0.205 0.000 2.242 215 Y HA -0.101 4.448 4.550 -0.002 0.000 0.291 215 Y C 2.363 178.393 175.900 0.217 0.000 1.137 215 Y CA 0.857 59.133 58.100 0.294 0.000 1.181 215 Y CB -0.070 38.691 38.460 0.503 0.000 0.989 215 Y HN -0.058 nan 8.280 nan 0.000 0.527 216 L N -0.879 120.536 121.223 0.320 0.000 2.083 216 L HA -0.250 4.089 4.340 -0.002 0.000 0.209 216 L C 2.619 179.519 176.870 0.050 0.000 1.083 216 L CA 1.075 55.936 54.840 0.036 0.000 0.752 216 L CB -0.634 41.456 42.059 0.052 0.000 0.899 216 L HN 0.235 nan 8.230 nan 0.000 0.433 217 A N -0.045 122.820 122.820 0.076 0.000 2.015 217 A HA -0.121 4.198 4.320 -0.002 0.000 0.219 217 A C 2.175 179.770 177.584 0.017 0.000 1.163 217 A CA 1.029 53.090 52.037 0.040 0.000 0.646 217 A CB -0.519 18.499 19.000 0.030 0.000 0.806 217 A HN 0.349 nan 8.150 nan 0.000 0.448 218 I N -0.129 120.454 120.570 0.020 0.000 2.127 218 I HA -0.324 3.845 4.170 -0.002 0.000 0.241 218 I C 3.021 179.130 176.117 -0.013 0.000 1.075 218 I CA 1.190 62.475 61.300 -0.026 0.000 1.334 218 I CB -0.475 37.495 38.000 -0.050 0.000 1.040 218 I HN 0.361 nan 8.210 nan 0.000 0.405 219 A N 0.741 123.636 122.820 0.126 0.000 1.892 219 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 219 A C 1.929 179.620 177.584 0.179 0.000 1.188 219 A CA 2.420 54.617 52.037 0.266 0.000 0.631 219 A CB -0.727 18.570 19.000 0.495 0.000 0.822 219 A HN 0.396 nan 8.150 nan 0.000 0.447 220 D N -0.834 119.636 120.400 0.116 0.000 2.144 220 D HA -0.144 4.494 4.640 -0.002 0.000 0.200 220 D C 1.938 178.243 176.300 0.008 0.000 0.978 220 D CA 1.418 55.472 54.000 0.090 0.000 0.833 220 D CB -0.397 40.442 40.800 0.064 0.000 0.961 220 D HN 0.799 nan 8.370 nan 0.000 0.470 221 E N 0.498 120.672 120.200 -0.044 0.000 2.106 221 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 221 E C 2.098 178.582 176.600 -0.193 0.000 0.984 221 E CA 0.540 56.882 56.400 -0.098 0.000 0.806 221 E CB -0.102 29.538 29.700 -0.101 0.000 0.750 221 E HN 0.238 nan 8.360 nan 0.000 0.458 222 L N -0.707 120.322 121.223 -0.324 0.000 2.131 222 L HA -0.040 4.299 4.340 -0.002 0.000 0.206 222 L C 1.463 177.878 176.870 -0.757 0.000 1.087 222 L CA 0.779 55.220 54.840 -0.664 0.000 0.767 222 L CB 0.025 41.429 42.059 -1.093 0.000 0.917 222 L HN 0.162 nan 8.230 nan 0.000 0.441 223 F N -0.847 118.972 119.950 -0.219 0.000 2.746 223 F HA 0.433 4.959 4.527 -0.002 0.000 0.320 223 F C 1.107 176.855 175.800 -0.085 0.000 1.097 223 F CA -0.018 57.812 58.000 -0.283 0.000 1.195 223 F CB 0.201 38.808 39.000 -0.654 0.000 1.056 223 F HN 0.003 nan 8.300 nan 0.000 0.562 224 G N 0.732 109.584 108.800 0.087 0.000 2.733 224 G HA2 0.066 4.025 3.960 -0.002 0.000 0.686 224 G HA3 0.066 4.025 3.960 -0.002 0.000 0.686 224 G C 0.808 175.804 174.900 0.159 0.000 1.373 224 G CA -0.469 44.689 45.100 0.097 0.000 0.838 224 G HN 0.500 nan 8.290 nan 0.000 0.588 225 A N -0.216 122.671 122.820 0.112 0.000 2.076 225 A HA 0.043 4.361 4.320 -0.002 0.000 0.220 225 A C 1.840 179.503 177.584 0.132 0.000 1.160 225 A CA 2.380 54.484 52.037 0.111 0.000 0.653 225 A CB -0.177 18.865 19.000 0.069 0.000 0.801 225 A HN 0.714 nan 8.150 nan 0.000 0.455 226 D N -2.531 117.956 120.400 0.145 0.000 2.350 226 D HA -0.037 4.602 4.640 -0.002 0.000 0.213 226 D C 1.346 177.734 176.300 0.146 0.000 1.031 226 D CA 0.133 54.204 54.000 0.118 0.000 0.861 226 D CB -0.207 40.645 40.800 0.086 0.000 0.926 226 D HN 0.778 nan 8.370 nan 0.000 0.520 227 W N 2.499 123.809 121.300 0.016 0.000 2.388 227 W HA 0.023 4.682 4.660 -0.002 0.000 0.294 227 W C 1.150 177.667 176.519 -0.003 0.000 1.212 227 W CA 0.950 58.266 57.345 -0.048 0.000 1.271 227 W CB 0.054 29.494 29.460 -0.034 0.000 1.126 227 W HN -0.148 nan 8.180 nan 0.000 0.535 228 A N 2.384 125.301 122.820 0.162 0.000 3.048 228 A HA 0.188 4.506 4.320 -0.002 0.000 0.264 228 A C -0.625 176.920 177.584 -0.066 0.000 1.796 228 A CA 0.406 52.435 52.037 -0.015 0.000 1.445 228 A CB -1.709 17.369 19.000 0.131 0.000 1.074 228 A HN 0.351 nan 8.150 nan 0.000 0.621 229 D N -0.596 119.729 120.400 -0.125 0.000 2.506 229 D HA 0.555 5.194 4.640 -0.002 0.000 0.254 229 D C 1.081 177.351 176.300 -0.050 0.000 1.089 229 D CA -0.190 53.780 54.000 -0.050 0.000 1.050 229 D CB 0.790 41.571 40.800 -0.033 0.000 1.221 229 D HN 0.053 nan 8.370 nan 0.000 0.589 230 A N -0.104 122.702 122.820 -0.024 0.000 1.986 230 A HA -0.255 4.064 4.320 -0.002 0.000 0.220 230 A C 2.051 179.585 177.584 -0.083 0.000 1.171 230 A CA 2.269 54.298 52.037 -0.014 0.000 0.640 230 A CB -0.753 18.252 19.000 0.009 0.000 0.811 230 A HN 0.473 nan 8.150 nan 0.000 0.451 231 R N -0.840 119.558 120.500 -0.169 0.000 2.189 231 R HA -0.078 4.260 4.340 -0.002 0.000 0.223 231 R C 1.157 177.099 176.300 -0.597 0.000 1.092 231 R CA 1.996 57.877 56.100 -0.365 0.000 0.989 231 R CB -0.641 29.386 30.300 -0.455 0.000 0.876 231 R HN 0.707 nan 8.270 nan 0.000 0.457 232 H N -3.293 115.559 119.070 -0.363 0.000 3.058 232 H HA 0.279 4.834 4.556 -0.002 0.000 0.258 232 H C -0.946 174.084 175.328 -0.498 0.000 1.015 232 H CA 0.157 55.826 56.048 -0.631 0.000 1.210 232 H CB 0.626 29.546 29.762 -1.403 0.000 1.481 232 H HN 0.052 nan 8.280 nan 0.000 0.492 233 Y N 0.566 120.665 120.300 -0.334 0.000 2.504 233 Y HA 0.645 5.194 4.550 -0.002 0.000 0.344 233 Y C -1.474 174.225 175.900 -0.335 0.000 1.023 233 Y CA -1.091 56.857 58.100 -0.255 0.000 1.020 233 Y CB 1.589 39.954 38.460 -0.157 0.000 1.282 233 Y HN 0.028 nan 8.280 nan 0.000 0.454 234 A N 4.433 126.904 122.820 -0.580 0.000 2.520 234 A HA 0.680 4.999 4.320 -0.002 0.000 0.298 234 A C -2.221 174.967 177.584 -0.660 0.000 1.051 234 A CA -0.587 51.096 52.037 -0.589 0.000 0.690 234 A CB 0.701 19.003 19.000 -1.163 0.000 1.281 234 A HN 0.608 nan 8.150 nan 0.000 0.402 235 F N 1.616 121.459 119.950 -0.179 0.000 2.350 235 F HA 0.471 4.997 4.527 -0.002 0.000 0.365 235 F C 1.293 176.966 175.800 -0.212 0.000 1.122 235 F CA 0.040 57.941 58.000 -0.164 0.000 1.139 235 F CB 1.832 40.801 39.000 -0.052 0.000 1.220 235 F HN 0.684 nan 8.300 nan 0.000 0.499 236 G N 2.927 111.636 108.800 -0.151 0.000 2.639 236 G HA2 0.577 4.536 3.960 -0.002 0.000 0.312 236 G HA3 0.577 4.536 3.960 -0.002 0.000 0.312 236 G C -0.454 174.374 174.900 -0.119 0.000 0.911 236 G CA -0.080 44.899 45.100 -0.202 0.000 1.410 236 G HN 0.824 nan 8.290 nan 0.000 0.469 237 A N 2.005 124.799 122.820 -0.044 0.000 2.552 237 A HA 0.920 5.239 4.320 -0.002 0.000 0.288 237 A C -0.045 177.531 177.584 -0.013 0.000 1.193 237 A CA -0.526 51.494 52.037 -0.029 0.000 0.713 237 A CB 1.387 20.374 19.000 -0.021 0.000 1.305 237 A HN 0.600 nan 8.150 nan 0.000 0.424 238 S N -1.704 113.987 115.700 -0.016 0.000 2.748 238 S HA 0.607 5.075 4.470 -0.002 0.000 0.299 238 S C 1.464 176.055 174.600 -0.016 0.000 1.119 238 S CA 0.174 58.368 58.200 -0.009 0.000 0.997 238 S CB 1.342 64.539 63.200 -0.005 0.000 1.223 238 S HN 1.530 nan 8.310 nan 0.000 0.541 239 A N 0.643 123.456 122.820 -0.012 0.000 2.119 239 A HA -0.014 4.305 4.320 -0.002 0.000 0.217 239 A C 2.008 179.582 177.584 -0.017 0.000 1.153 239 A CA 1.662 53.691 52.037 -0.013 0.000 0.692 239 A CB -0.902 18.092 19.000 -0.009 0.000 0.799 239 A HN 0.700 nan 8.150 nan 0.000 0.458 240 S N -0.049 115.639 115.700 -0.019 0.000 2.387 240 S HA -0.112 4.357 4.470 -0.002 0.000 0.226 240 S C 1.784 176.362 174.600 -0.037 0.000 1.026 240 S CA 1.240 59.426 58.200 -0.023 0.000 0.972 240 S CB -0.534 62.656 63.200 -0.018 0.000 0.814 240 S HN 0.503 nan 8.310 nan 0.000 0.477 241 L N 1.259 122.450 121.223 -0.053 0.000 2.072 241 L HA 0.234 4.573 4.340 -0.002 0.000 0.205 241 L C 2.154 178.975 176.870 -0.082 0.000 1.079 241 L CA 1.195 55.983 54.840 -0.087 0.000 0.752 241 L CB -0.952 41.031 42.059 -0.127 0.000 0.906 241 L HN 0.301 nan 8.230 nan 0.000 0.436 242 L N 0.582 121.769 121.223 -0.059 0.000 1.990 242 L HA -0.181 4.158 4.340 -0.002 0.000 0.213 242 L C 2.507 179.356 176.870 -0.035 0.000 1.072 242 L CA 2.367 57.180 54.840 -0.046 0.000 0.755 242 L CB -1.228 40.815 42.059 -0.027 0.000 0.889 242 L HN 0.323 nan 8.230 nan 0.000 0.432 243 A N -1.927 120.878 122.820 -0.025 0.000 1.969 243 A HA -0.186 4.132 4.320 -0.002 0.000 0.218 243 A C 2.508 180.084 177.584 -0.013 0.000 1.169 243 A CA 1.746 53.776 52.037 -0.012 0.000 0.635 243 A CB -0.974 18.022 19.000 -0.006 0.000 0.810 243 A HN 0.563 nan 8.150 nan 0.000 0.445 244 S N -0.469 115.215 115.700 -0.028 0.000 2.368 244 S HA -0.068 4.401 4.470 -0.002 0.000 0.224 244 S C 1.909 176.489 174.600 -0.032 0.000 1.029 244 S CA 1.303 59.485 58.200 -0.030 0.000 0.988 244 S CB -0.448 62.726 63.200 -0.043 0.000 0.838 244 S HN 0.505 nan 8.310 nan 0.000 0.462 245 L N 0.808 122.000 121.223 -0.050 0.000 2.083 245 L HA -0.040 4.298 4.340 -0.002 0.000 0.209 245 L C 2.362 179.223 176.870 -0.014 0.000 1.083 245 L CA 0.990 55.800 54.840 -0.049 0.000 0.752 245 L CB -0.392 41.621 42.059 -0.076 0.000 0.899 245 L HN 0.342 nan 8.230 nan 0.000 0.433 246 L N -0.772 120.448 121.223 -0.005 0.000 2.131 246 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 246 L C 2.729 179.648 176.870 0.083 0.000 1.087 246 L CA 0.642 55.499 54.840 0.029 0.000 0.767 246 L CB -0.461 41.607 42.059 0.015 0.000 0.917 246 L HN 0.182 nan 8.230 nan 0.000 0.441 247 K N 1.067 121.493 120.400 0.045 0.000 2.032 247 K HA -0.187 4.132 4.320 -0.002 0.000 0.209 247 K C 2.031 178.650 176.600 0.032 0.000 1.048 247 K CA 1.787 58.095 56.287 0.036 0.000 0.927 247 K CB -0.250 32.258 32.500 0.013 0.000 0.712 247 K HN 0.252 nan 8.250 nan 0.000 0.441 248 A N 0.839 123.671 122.820 0.021 0.000 2.032 248 A HA -0.131 4.188 4.320 -0.002 0.000 0.221 248 A C 2.126 179.732 177.584 0.037 0.000 1.165 248 A CA 1.367 53.414 52.037 0.017 0.000 0.645 248 A CB -0.379 18.623 19.000 0.003 0.000 0.807 248 A HN 0.345 nan 8.150 nan 0.000 0.453 249 L N -1.619 119.650 121.223 0.076 0.000 2.607 249 L HA 0.304 4.643 4.340 -0.002 0.000 0.228 249 L C 1.276 178.243 176.870 0.161 0.000 1.123 249 L CA 0.466 55.385 54.840 0.133 0.000 0.890 249 L CB 0.089 42.240 42.059 0.154 0.000 1.103 249 L HN 0.516 nan 8.230 nan 0.000 0.468 250 G N 0.024 108.866 108.800 0.071 0.000 2.325 250 G HA2 -0.223 3.735 3.960 -0.002 0.000 0.248 250 G HA3 -0.223 3.735 3.960 -0.002 0.000 0.248 250 G C -0.305 174.462 174.900 -0.221 0.000 1.108 250 G CA -0.270 44.787 45.100 -0.073 0.000 0.881 250 G HN 0.479 nan 8.290 nan 0.000 0.494 251 H N 0.000 119.065 119.070 -0.008 0.000 2.539 251 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 251 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 251 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 251 H HN 0.000 nan 8.280 nan 0.000 0.496