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 3o4t_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTPREVTLHF LRTAGHPLTR WALQRQPPDP KQLEEEFLKI PSNFVSPEDL DATA SEQUENCE DIPGHASKDR YKTILPNPQS RVCLGRAQSQ EDGDYINANY IRGYDGKEKV DATA SEQUENCE YIATQGPMPN TVSDFWEMVW QEEVSLIVML TQXXXXXXXC VHYWPTEEET DATA SEQUENCE YGPFQIRIQD MKECPEYTVR QLTIQYQEER RSVKHILFSA WXXXXXPESA DATA SEQUENCE GPLLRLVAEV EESPETAAHP GPIVVHCSAG IGRTGCFIAT RIGCQQLKAR DATA SEQUENCE GEVDILGIVC QLRLDRGGMI QTAEQYQFLH HTLALYAGQL PEE 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.504 175.510 -0.010 0.000 1.280 44 N CA 0.000 53.039 53.050 -0.018 0.000 0.885 44 N CB 0.000 38.471 38.487 -0.027 0.000 1.341 45 T N -1.374 113.178 114.554 -0.002 0.000 2.903 45 T HA 0.218 4.315 4.350 -0.422 0.000 0.314 45 T C -1.390 173.313 174.700 0.005 0.000 1.078 45 T CA -0.762 61.339 62.100 0.002 0.000 1.114 45 T CB 0.616 69.487 68.868 0.006 0.000 0.987 45 T HN 0.518 nan 8.240 nan 0.000 0.548 46 P HA -0.115 nan 4.420 nan 0.000 0.223 46 P C 1.382 178.689 177.300 0.011 0.000 1.144 46 P CA 0.686 63.788 63.100 0.004 0.000 0.783 46 P CB 0.107 31.806 31.700 -0.001 0.000 0.771 47 R N 0.587 121.096 120.500 0.015 0.000 2.119 47 R HA -0.071 4.016 4.340 -0.422 0.000 0.222 47 R C 2.253 178.571 176.300 0.031 0.000 1.088 47 R CA 1.740 57.852 56.100 0.020 0.000 0.984 47 R CB -0.452 29.860 30.300 0.019 0.000 0.884 47 R HN 0.207 nan 8.270 nan 0.000 0.447 48 E N -0.163 120.056 120.200 0.032 0.000 2.299 48 E HA 0.011 4.107 4.350 -0.422 0.000 0.193 48 E C 1.964 178.609 176.600 0.074 0.000 0.998 48 E CA 0.794 57.221 56.400 0.047 0.000 0.851 48 E CB -0.402 29.316 29.700 0.030 0.000 0.795 48 E HN 0.177 nan 8.360 nan 0.000 0.492 49 V N 1.436 121.385 119.914 0.057 0.000 2.427 49 V HA -0.215 3.651 4.120 -0.422 0.000 0.248 49 V C 2.764 178.936 176.094 0.130 0.000 1.051 49 V CA 2.277 64.627 62.300 0.084 0.000 1.048 49 V CB -0.570 31.276 31.823 0.039 0.000 0.666 49 V HN 0.581 nan 8.190 nan 0.000 0.456 50 T N 0.672 115.270 114.554 0.073 0.000 2.708 50 T HA -0.124 3.972 4.350 -0.422 0.000 0.266 50 T C 1.899 176.661 174.700 0.103 0.000 1.037 50 T CA 1.562 63.696 62.100 0.057 0.000 1.146 50 T CB -0.304 68.570 68.868 0.011 0.000 0.865 50 T HN 0.298 nan 8.240 nan 0.000 0.435 51 L N 0.147 121.425 121.223 0.092 0.000 2.093 51 L HA -0.104 3.983 4.340 -0.422 0.000 0.208 51 L C 2.687 179.621 176.870 0.107 0.000 1.085 51 L CA 1.292 56.182 54.840 0.082 0.000 0.755 51 L CB -0.655 41.443 42.059 0.064 0.000 0.904 51 L HN 0.423 nan 8.230 nan 0.000 0.435 52 H N -0.233 118.874 119.070 0.061 0.000 2.357 52 H HA -0.233 4.070 4.556 -0.422 0.000 0.301 52 H C 2.220 177.589 175.328 0.069 0.000 1.082 52 H CA 1.897 57.976 56.048 0.051 0.000 1.342 52 H CB -0.021 29.770 29.762 0.048 0.000 1.389 52 H HN 0.317 nan 8.280 nan 0.000 0.511 53 F N 1.211 121.169 119.950 0.013 0.000 2.146 53 F HA -0.124 4.149 4.527 -0.423 0.000 0.298 53 F C 2.285 178.033 175.800 -0.088 0.000 1.096 53 F CA 0.960 58.935 58.000 -0.041 0.000 1.275 53 F CB -0.204 38.798 39.000 0.005 0.000 1.008 53 F HN 0.052 nan 8.300 nan 0.000 0.480 54 L N -0.253 121.079 121.223 0.182 0.000 2.551 54 L HA -0.029 4.058 4.340 -0.422 0.000 0.228 54 L C 1.898 178.746 176.870 -0.036 0.000 1.153 54 L CA 0.688 55.582 54.840 0.090 0.000 0.851 54 L CB -0.385 41.722 42.059 0.080 0.000 0.959 54 L HN 0.071 nan 8.230 nan 0.000 0.451 55 R N -1.246 119.189 120.500 -0.109 0.000 2.307 55 R HA 0.057 4.143 4.340 -0.422 0.000 0.200 55 R C 1.852 178.032 176.300 -0.199 0.000 0.893 55 R CA 1.038 57.058 56.100 -0.133 0.000 1.042 55 R CB 0.352 30.585 30.300 -0.112 0.000 1.059 55 R HN 0.359 nan 8.270 nan 0.000 0.530 56 T N -3.107 111.260 114.554 -0.311 0.000 2.955 56 T HA 0.330 4.427 4.350 -0.422 0.000 0.251 56 T C 0.832 175.337 174.700 -0.325 0.000 1.002 56 T CA -0.081 61.819 62.100 -0.333 0.000 0.970 56 T CB 0.381 68.956 68.868 -0.489 0.000 1.091 56 T HN 0.067 nan 8.240 nan 0.000 0.495 57 A N 0.794 123.343 122.820 -0.451 0.000 2.477 57 A HA 0.646 4.712 4.320 -0.422 0.000 0.246 57 A C 0.667 178.126 177.584 -0.208 0.000 1.078 57 A CA 0.259 52.016 52.037 -0.467 0.000 0.770 57 A CB -0.465 18.042 19.000 -0.822 0.000 1.011 57 A HN 1.071 nan 8.150 nan 0.000 0.494 58 G N 0.401 109.130 108.800 -0.119 0.000 2.717 58 G HA2 0.472 4.179 3.960 -0.422 0.000 0.300 58 G HA3 0.472 4.179 3.960 -0.422 0.000 0.300 58 G C -1.186 173.755 174.900 0.068 0.000 1.424 58 G CA -0.558 44.535 45.100 -0.011 0.000 1.033 58 G HN 1.005 nan 8.290 nan 0.000 0.577 59 H N 3.199 122.285 119.070 0.027 0.000 2.348 59 H HA 0.414 4.716 4.556 -0.422 0.000 0.232 59 H C -2.251 173.107 175.328 0.049 0.000 1.419 59 H CA -1.997 54.083 56.048 0.053 0.000 1.416 59 H CB 1.368 31.194 29.762 0.107 0.000 1.510 59 H HN 0.341 nan 8.280 nan 0.000 0.507 60 P HA -0.005 nan 4.420 nan 0.000 0.264 60 P C -0.648 176.738 177.300 0.143 0.000 1.193 60 P CA 0.273 63.448 63.100 0.124 0.000 0.763 60 P CB 1.425 33.173 31.700 0.080 0.000 0.810 61 L N 2.962 124.221 121.223 0.061 0.000 2.362 61 L HA 0.392 4.479 4.340 -0.422 0.000 0.275 61 L C 1.084 177.987 176.870 0.054 0.000 0.998 61 L CA -0.713 54.156 54.840 0.048 0.000 0.820 61 L CB 1.976 44.017 42.059 -0.031 0.000 1.270 61 L HN 0.328 nan 8.230 nan 0.000 0.415 62 T N -1.818 112.792 114.554 0.093 0.000 2.860 62 T HA 0.146 4.242 4.350 -0.422 0.000 0.299 62 T C 1.098 175.860 174.700 0.103 0.000 1.045 62 T CA -0.555 61.608 62.100 0.105 0.000 1.071 62 T CB 1.347 70.302 68.868 0.144 0.000 0.985 62 T HN 0.696 nan 8.240 nan 0.000 0.537 63 R N -0.084 120.474 120.500 0.097 0.000 2.117 63 R HA -0.156 3.931 4.340 -0.422 0.000 0.243 63 R C 2.008 178.369 176.300 0.102 0.000 1.143 63 R CA 1.793 57.938 56.100 0.074 0.000 0.968 63 R CB -0.370 29.970 30.300 0.067 0.000 0.863 63 R HN 0.873 nan 8.270 nan 0.000 0.444 64 W N 0.503 121.795 121.300 -0.013 0.000 2.409 64 W HA -0.030 4.376 4.660 -0.423 0.000 0.299 64 W C 2.115 178.630 176.519 -0.007 0.000 1.203 64 W CA 1.792 59.131 57.345 -0.011 0.000 1.298 64 W CB -0.269 29.186 29.460 -0.007 0.000 1.127 64 W HN 0.197 nan 8.180 nan 0.000 0.528 65 A N 0.037 122.996 122.820 0.232 0.000 1.969 65 A HA -0.171 3.896 4.320 -0.422 0.000 0.218 65 A C 1.888 179.419 177.584 -0.089 0.000 1.169 65 A CA 1.664 53.742 52.037 0.067 0.000 0.635 65 A CB -1.010 18.105 19.000 0.191 0.000 0.810 65 A HN 0.428 nan 8.150 nan 0.000 0.445 66 L N -0.675 120.510 121.223 -0.063 0.000 2.109 66 L HA -0.125 3.962 4.340 -0.422 0.000 0.207 66 L C 2.373 179.161 176.870 -0.138 0.000 1.086 66 L CA 2.023 56.815 54.840 -0.079 0.000 0.760 66 L CB -0.348 41.674 42.059 -0.063 0.000 0.910 66 L HN 0.468 nan 8.230 nan 0.000 0.437 67 Q N -1.458 118.221 119.800 -0.201 0.000 2.165 67 Q HA 0.002 4.088 4.340 -0.422 0.000 0.197 67 Q C 2.029 177.829 176.000 -0.334 0.000 0.952 67 Q CA 0.762 56.422 55.803 -0.238 0.000 0.848 67 Q CB 0.178 28.783 28.738 -0.221 0.000 0.931 67 Q HN 0.344 nan 8.270 nan 0.000 0.470 68 R N 0.553 120.705 120.500 -0.580 0.000 2.121 68 R HA 0.057 4.143 4.340 -0.422 0.000 0.206 68 R C 0.611 176.591 176.300 -0.534 0.000 1.094 68 R CA 0.696 56.370 56.100 -0.709 0.000 1.055 68 R CB 0.185 29.648 30.300 -1.395 0.000 0.964 68 R HN 0.336 nan 8.270 nan 0.000 0.473 69 Q N 1.827 121.304 119.800 -0.539 0.000 2.907 69 Q HA 0.426 4.512 4.340 -0.422 0.000 0.262 69 Q C -2.599 173.326 176.000 -0.124 0.000 0.997 69 Q CA -1.903 53.756 55.803 -0.240 0.000 0.797 69 Q CB 1.701 30.366 28.738 -0.123 0.000 1.228 69 Q HN -0.079 nan 8.270 nan 0.000 0.466 70 P HA 0.367 nan 4.420 nan 0.000 0.279 70 P C -2.413 174.862 177.300 -0.041 0.000 1.252 70 P CA -1.580 61.481 63.100 -0.065 0.000 0.811 70 P CB 0.190 31.850 31.700 -0.068 0.000 1.035 71 P HA 0.044 nan 4.420 nan 0.000 0.264 71 P C -0.482 176.792 177.300 -0.044 0.000 1.183 71 P CA 0.341 63.432 63.100 -0.015 0.000 0.763 71 P CB -0.099 31.591 31.700 -0.016 0.000 0.807 72 D N 3.249 123.642 120.400 -0.012 0.000 2.382 72 D HA 0.046 4.433 4.640 -0.422 0.000 0.240 72 D C -1.775 174.514 176.300 -0.019 0.000 1.146 72 D CA -1.390 52.601 54.000 -0.016 0.000 0.897 72 D CB -0.193 40.608 40.800 0.002 0.000 1.197 72 D HN 0.156 nan 8.370 nan 0.000 0.432 73 P HA -0.252 nan 4.420 nan 0.000 0.217 73 P C 1.145 178.454 177.300 0.014 0.000 1.148 73 P CA 1.518 64.610 63.100 -0.013 0.000 0.834 73 P CB 0.083 31.778 31.700 -0.009 0.000 0.783 74 K N -0.298 120.113 120.400 0.019 0.000 2.097 74 K HA -0.178 3.889 4.320 -0.422 0.000 0.206 74 K C 2.090 178.718 176.600 0.047 0.000 1.049 74 K CA 1.338 57.643 56.287 0.031 0.000 0.933 74 K CB -0.129 32.387 32.500 0.026 0.000 0.717 74 K HN 0.161 nan 8.250 nan 0.000 0.442 75 Q N 0.110 119.940 119.800 0.051 0.000 2.137 75 Q HA -0.019 4.068 4.340 -0.422 0.000 0.198 75 Q C 2.128 178.194 176.000 0.109 0.000 0.960 75 Q CA 0.840 56.689 55.803 0.078 0.000 0.847 75 Q CB 0.134 28.922 28.738 0.083 0.000 0.915 75 Q HN 0.307 nan 8.270 nan 0.000 0.448 76 L N 0.496 121.773 121.223 0.090 0.000 2.093 76 L HA -0.166 3.920 4.340 -0.422 0.000 0.208 76 L C 2.408 179.395 176.870 0.196 0.000 1.085 76 L CA 1.088 56.028 54.840 0.167 0.000 0.755 76 L CB -0.322 41.749 42.059 0.021 0.000 0.904 76 L HN 0.304 nan 8.230 nan 0.000 0.435 77 E N 0.560 120.831 120.200 0.118 0.000 2.072 77 E HA -0.226 3.870 4.350 -0.422 0.000 0.191 77 E C 1.964 178.629 176.600 0.109 0.000 0.985 77 E CA 1.141 57.605 56.400 0.106 0.000 0.801 77 E CB 0.136 29.878 29.700 0.069 0.000 0.750 77 E HN 0.490 nan 8.360 nan 0.000 0.452 78 E N 0.329 120.581 120.200 0.088 0.000 2.110 78 E HA -0.207 3.889 4.350 -0.422 0.000 0.193 78 E C 2.012 178.654 176.600 0.070 0.000 0.988 78 E CA 0.927 57.369 56.400 0.070 0.000 0.804 78 E CB -0.013 29.726 29.700 0.064 0.000 0.745 78 E HN 0.314 nan 8.360 nan 0.000 0.458 79 E N 0.121 120.382 120.200 0.102 0.000 2.072 79 E HA -0.183 3.913 4.350 -0.422 0.000 0.191 79 E C 1.750 178.345 176.600 -0.010 0.000 0.985 79 E CA 0.663 57.130 56.400 0.113 0.000 0.801 79 E CB -0.051 29.784 29.700 0.225 0.000 0.750 79 E HN 0.186 nan 8.360 nan 0.000 0.452 80 F N 0.832 120.592 119.950 -0.317 0.000 2.186 80 F HA -0.078 4.195 4.527 -0.423 0.000 0.299 80 F C 1.784 177.442 175.800 -0.237 0.000 1.090 80 F CA 1.045 58.743 58.000 -0.504 0.000 1.307 80 F CB 0.002 38.621 39.000 -0.634 0.000 1.019 80 F HN -0.014 nan 8.300 nan 0.000 0.489 81 L N 0.006 121.176 121.223 -0.088 0.000 2.362 81 L HA -0.158 3.929 4.340 -0.422 0.000 0.219 81 L C 2.157 178.897 176.870 -0.216 0.000 1.134 81 L CA 1.056 55.814 54.840 -0.135 0.000 0.807 81 L CB -0.467 41.588 42.059 -0.006 0.000 0.927 81 L HN 0.070 nan 8.230 nan 0.000 0.447 82 K N 0.074 120.357 120.400 -0.197 0.000 2.296 82 K HA 0.074 4.141 4.320 -0.422 0.000 0.200 82 K C 0.554 176.791 176.600 -0.605 0.000 1.048 82 K CA 0.329 56.456 56.287 -0.267 0.000 0.966 82 K CB 0.145 32.629 32.500 -0.028 0.000 0.754 82 K HN 0.235 nan 8.250 nan 0.000 0.466 83 I N 3.562 123.844 120.570 -0.480 0.000 2.452 83 I HA 0.061 3.977 4.170 -0.422 0.000 0.287 83 I C -2.227 173.597 176.117 -0.489 0.000 1.079 83 I CA -2.186 58.828 61.300 -0.477 0.000 1.387 83 I CB 0.289 38.098 38.000 -0.318 0.000 1.404 83 I HN -0.153 nan 8.210 nan 0.000 0.522 84 P HA 0.074 nan 4.420 nan 0.000 0.275 84 P C 0.697 177.844 177.300 -0.255 0.000 1.227 84 P CA -0.398 62.519 63.100 -0.305 0.000 0.781 84 P CB 0.966 32.522 31.700 -0.239 0.000 0.906 85 S N 2.023 117.588 115.700 -0.226 0.000 2.399 85 S HA -0.218 3.999 4.470 -0.422 0.000 0.231 85 S C 1.135 175.481 174.600 -0.423 0.000 1.022 85 S CA 1.119 59.126 58.200 -0.321 0.000 0.983 85 S CB -1.180 61.924 63.200 -0.159 0.000 0.803 85 S HN 0.575 nan 8.310 nan 0.000 0.480 86 N N -0.118 118.448 118.700 -0.223 0.000 2.735 86 N HA -0.159 4.327 4.740 -0.422 0.000 0.248 86 N C -1.241 174.181 175.510 -0.146 0.000 1.083 86 N CA 0.418 53.377 53.050 -0.152 0.000 0.703 86 N CB -2.392 36.015 38.487 -0.133 0.000 1.005 86 N HN 0.476 nan 8.380 nan 0.000 0.550 87 F N -0.081 119.858 119.950 -0.018 0.000 2.495 87 F HA 0.191 4.465 4.527 -0.422 0.000 0.365 87 F C 1.223 177.025 175.800 0.002 0.000 1.090 87 F CA -0.427 57.570 58.000 -0.006 0.000 1.235 87 F CB 0.511 39.507 39.000 -0.008 0.000 1.119 87 F HN 0.008 nan 8.300 nan 0.000 0.562 88 V N 1.440 121.492 119.914 0.231 0.000 2.583 88 V HA 0.535 4.401 4.120 -0.422 0.000 0.287 88 V C 0.143 176.312 176.094 0.124 0.000 1.051 88 V CA -0.986 61.396 62.300 0.136 0.000 1.010 88 V CB 0.683 32.562 31.823 0.093 0.000 0.988 88 V HN 0.772 nan 8.190 nan 0.000 0.478 89 S N 3.356 119.105 115.700 0.082 0.000 2.601 89 S HA 0.454 4.671 4.470 -0.422 0.000 0.271 89 S C -1.658 172.977 174.600 0.057 0.000 1.305 89 S CA -1.166 57.070 58.200 0.059 0.000 1.022 89 S CB 1.066 64.291 63.200 0.042 0.000 0.940 89 S HN 0.642 nan 8.310 nan 0.000 0.525 90 P HA -0.111 nan 4.420 nan 0.000 0.219 90 P C 0.771 178.109 177.300 0.064 0.000 1.144 90 P CA 1.178 64.331 63.100 0.088 0.000 0.806 90 P CB 0.007 31.759 31.700 0.087 0.000 0.771 91 E N -0.961 119.265 120.200 0.042 0.000 2.274 91 E HA -0.118 3.978 4.350 -0.422 0.000 0.194 91 E C 1.522 178.136 176.600 0.023 0.000 0.996 91 E CA 0.847 57.265 56.400 0.031 0.000 0.840 91 E CB -0.691 29.023 29.700 0.024 0.000 0.772 91 E HN 0.320 nan 8.360 nan 0.000 0.491 92 D N -0.272 120.142 120.400 0.024 0.000 2.234 92 D HA -0.039 4.348 4.640 -0.422 0.000 0.205 92 D C -0.020 176.282 176.300 0.003 0.000 0.962 92 D CA 0.444 54.455 54.000 0.018 0.000 0.855 92 D CB 0.158 40.974 40.800 0.028 0.000 0.951 92 D HN 0.127 nan 8.370 nan 0.000 0.500 93 L N 1.480 122.692 121.223 -0.018 0.000 2.290 93 L HA 0.156 4.243 4.340 -0.422 0.000 0.284 93 L C 0.338 177.175 176.870 -0.056 0.000 1.078 93 L CA -0.031 54.767 54.840 -0.071 0.000 0.815 93 L CB 1.201 43.134 42.059 -0.210 0.000 1.162 93 L HN -0.279 nan 8.230 nan 0.000 0.435 94 D N 4.720 125.098 120.400 -0.037 0.000 2.736 94 D HA 0.323 4.710 4.640 -0.422 0.000 0.293 94 D C -0.707 175.582 176.300 -0.019 0.000 1.241 94 D CA -0.064 53.928 54.000 -0.014 0.000 0.965 94 D CB -0.012 40.789 40.800 0.003 0.000 0.992 94 D HN 0.307 nan 8.370 nan 0.000 0.510 95 I N 2.682 123.220 120.570 -0.054 0.000 2.537 95 I HA 0.264 4.181 4.170 -0.422 0.000 0.276 95 I C -2.226 173.898 176.117 0.012 0.000 1.063 95 I CA -1.968 59.302 61.300 -0.050 0.000 1.144 95 I CB 1.756 39.683 38.000 -0.121 0.000 1.252 95 I HN -0.071 nan 8.210 nan 0.000 0.480 96 P HA 0.085 nan 4.420 nan 0.000 0.265 96 P C 0.809 178.106 177.300 -0.005 0.000 1.193 96 P CA 0.519 63.633 63.100 0.023 0.000 0.765 96 P CB 0.580 32.288 31.700 0.013 0.000 0.823 97 G N 2.488 111.263 108.800 -0.041 0.000 2.272 97 G HA2 -0.262 3.444 3.960 -0.422 0.000 0.280 97 G HA3 -0.262 3.444 3.960 -0.422 0.000 0.280 97 G C 0.497 175.316 174.900 -0.135 0.000 1.067 97 G CA 0.759 45.809 45.100 -0.083 0.000 0.902 97 G HN 0.903 nan 8.290 nan 0.000 0.500 98 H N -3.326 115.558 119.070 -0.309 0.000 2.639 98 H HA 0.639 4.941 4.556 -0.422 0.000 0.267 98 H C 2.381 177.531 175.328 -0.297 0.000 0.958 98 H CA 1.076 56.766 56.048 -0.596 0.000 1.221 98 H CB -0.053 28.941 29.762 -1.279 0.000 1.446 98 H HN 0.509 nan 8.280 nan 0.000 0.512 99 A N 1.180 123.557 122.820 -0.738 0.000 1.969 99 A HA -0.153 3.914 4.320 -0.422 0.000 0.218 99 A C 2.402 179.872 177.584 -0.191 0.000 1.169 99 A CA 1.489 53.235 52.037 -0.485 0.000 0.635 99 A CB -0.854 17.883 19.000 -0.439 0.000 0.810 99 A HN 0.629 nan 8.150 nan 0.000 0.445 100 S N -0.536 115.079 115.700 -0.143 0.000 2.481 100 S HA -0.041 4.175 4.470 -0.422 0.000 0.231 100 S C 1.519 176.113 174.600 -0.009 0.000 0.996 100 S CA 0.998 59.160 58.200 -0.063 0.000 0.942 100 S CB -0.083 63.089 63.200 -0.046 0.000 0.768 100 S HN 0.464 nan 8.310 nan 0.000 0.520 101 K N 1.319 121.740 120.400 0.036 0.000 2.361 101 K HA 0.214 4.281 4.320 -0.422 0.000 0.196 101 K C -0.373 176.318 176.600 0.152 0.000 1.039 101 K CA 0.302 56.672 56.287 0.139 0.000 1.001 101 K CB -0.116 32.573 32.500 0.314 0.000 0.795 101 K HN 0.493 nan 8.250 nan 0.000 0.495 102 D N 1.028 121.503 120.400 0.125 0.000 2.210 102 D HA 0.097 4.484 4.640 -0.422 0.000 0.249 102 D C 0.967 177.274 176.300 0.011 0.000 1.078 102 D CA -0.120 53.955 54.000 0.125 0.000 0.875 102 D CB 1.982 42.886 40.800 0.173 0.000 1.175 102 D HN -0.103 nan 8.370 nan 0.000 0.440 103 R N 1.852 122.341 120.500 -0.018 0.000 2.090 103 R HA -0.070 4.017 4.340 -0.422 0.000 0.228 103 R C -0.157 175.884 176.300 -0.432 0.000 1.110 103 R CA 1.082 57.049 56.100 -0.222 0.000 0.973 103 R CB 0.248 30.419 30.300 -0.215 0.000 0.869 103 R HN 0.433 nan 8.270 nan 0.000 0.440 104 Y N -0.463 119.850 120.300 0.022 0.000 2.376 104 Y HA 0.252 4.548 4.550 -0.423 0.000 0.340 104 Y C 0.422 176.329 175.900 0.012 0.000 0.965 104 Y CA -0.998 57.106 58.100 0.006 0.000 1.078 104 Y CB 2.037 40.496 38.460 -0.001 0.000 1.193 104 Y HN -0.207 nan 8.280 nan 0.000 0.452 105 K N -0.600 119.872 120.400 0.120 0.000 2.288 105 K HA -0.072 3.995 4.320 -0.422 0.000 0.201 105 K C 1.559 178.198 176.600 0.064 0.000 1.048 105 K CA 1.513 57.841 56.287 0.068 0.000 0.956 105 K CB -0.085 32.426 32.500 0.019 0.000 0.746 105 K HN 0.780 nan 8.250 nan 0.000 0.461 106 T N -1.289 113.286 114.554 0.035 0.000 3.031 106 T HA 0.169 4.266 4.350 -0.422 0.000 0.254 106 T C 0.822 175.446 174.700 -0.126 0.000 1.060 106 T CA 0.012 62.060 62.100 -0.086 0.000 1.135 106 T CB -0.161 68.597 68.868 -0.183 0.000 0.896 106 T HN -0.029 nan 8.240 nan 0.000 0.472 107 I N 2.586 123.151 120.570 -0.007 0.000 2.308 107 I HA 0.389 4.305 4.170 -0.422 0.000 0.293 107 I C -0.606 175.624 176.117 0.189 0.000 1.078 107 I CA -0.433 60.927 61.300 0.101 0.000 1.292 107 I CB 0.552 38.617 38.000 0.107 0.000 1.423 107 I HN 0.154 nan 8.210 nan 0.000 0.493 108 L N 8.344 129.698 121.223 0.219 0.000 2.370 108 L HA 0.594 4.680 4.340 -0.422 0.000 0.266 108 L C -2.406 174.560 176.870 0.160 0.000 1.002 108 L CA -1.996 52.963 54.840 0.198 0.000 0.818 108 L CB 2.584 44.749 42.059 0.177 0.000 1.325 108 L HN 0.321 nan 8.230 nan 0.000 0.418 109 P HA 0.136 nan 4.420 nan 0.000 0.280 109 P C -1.207 176.121 177.300 0.047 0.000 1.244 109 P CA -0.511 62.617 63.100 0.046 0.000 0.784 109 P CB 0.560 32.238 31.700 -0.037 0.000 0.913 110 N N 4.823 123.544 118.700 0.034 0.000 2.447 110 N HA 0.017 4.504 4.740 -0.422 0.000 0.263 110 N C -1.190 174.337 175.510 0.029 0.000 1.226 110 N CA -1.011 52.059 53.050 0.032 0.000 0.906 110 N CB -0.168 38.332 38.487 0.022 0.000 1.060 110 N HN 0.370 nan 8.380 nan 0.000 0.468 111 P HA -0.126 nan 4.420 nan 0.000 0.225 111 P C 0.490 177.814 177.300 0.039 0.000 1.156 111 P CA 0.997 64.118 63.100 0.034 0.000 0.787 111 P CB 0.447 32.165 31.700 0.029 0.000 0.802 112 Q N 0.502 120.324 119.800 0.037 0.000 2.224 112 Q HA -0.047 4.039 4.340 -0.422 0.000 0.203 112 Q C 1.496 177.532 176.000 0.060 0.000 0.970 112 Q CA 1.747 57.573 55.803 0.039 0.000 0.865 112 Q CB -0.457 28.299 28.738 0.030 0.000 0.922 112 Q HN 0.427 nan 8.270 nan 0.000 0.445 113 S N -0.929 114.818 115.700 0.077 0.000 3.082 113 S HA 0.190 4.406 4.470 -0.422 0.000 0.253 113 S C 0.249 174.937 174.600 0.147 0.000 0.961 113 S CA -0.839 57.450 58.200 0.148 0.000 1.129 113 S CB 0.269 63.548 63.200 0.131 0.000 1.083 113 S HN 0.310 nan 8.310 nan 0.000 0.605 114 R N 0.490 121.022 120.500 0.054 0.000 2.707 114 R HA 0.594 4.681 4.340 -0.422 0.000 0.270 114 R C -0.749 175.491 176.300 -0.100 0.000 1.083 114 R CA -0.567 55.494 56.100 -0.066 0.000 1.182 114 R CB 0.289 30.549 30.300 -0.068 0.000 1.084 114 R HN 0.061 nan 8.270 nan 0.000 0.528 115 V N 2.050 121.778 119.914 -0.310 0.000 2.406 115 V HA 0.136 4.003 4.120 -0.422 0.000 0.272 115 V C -0.144 175.869 176.094 -0.135 0.000 1.043 115 V CA -0.720 61.369 62.300 -0.352 0.000 0.915 115 V CB 0.972 32.458 31.823 -0.561 0.000 0.988 115 V HN 0.792 nan 8.190 nan 0.000 0.466 116 C N 6.920 126.225 119.300 0.007 0.000 2.265 116 C HA 0.497 4.704 4.460 -0.422 0.000 0.332 116 C C 0.529 175.537 174.990 0.030 0.000 1.248 116 C CA -0.983 58.051 59.018 0.026 0.000 1.727 116 C CB -0.568 27.211 27.740 0.065 0.000 2.348 116 C HN 0.717 nan 8.230 nan 0.000 0.519 117 L N 2.995 124.229 121.223 0.019 0.000 2.452 117 L HA 0.406 4.493 4.340 -0.422 0.000 0.267 117 L C 1.314 178.222 176.870 0.065 0.000 1.188 117 L CA 0.246 55.109 54.840 0.037 0.000 0.821 117 L CB 0.282 42.365 42.059 0.040 0.000 1.102 117 L HN 0.904 nan 8.230 nan 0.000 0.470 118 G N 0.910 109.757 108.800 0.079 0.000 2.666 118 G HA2 0.242 3.948 3.960 -0.422 0.000 0.207 118 G HA3 0.242 3.948 3.960 -0.422 0.000 0.207 118 G C 0.485 175.437 174.900 0.087 0.000 1.481 118 G CA -0.383 44.767 45.100 0.084 0.000 1.071 118 G HN 0.585 nan 8.290 nan 0.000 0.572 119 R N -0.129 120.424 120.500 0.088 0.000 2.629 119 R HA 0.288 4.375 4.340 -0.422 0.000 0.386 119 R C 1.745 178.097 176.300 0.087 0.000 1.071 119 R CA 0.300 56.449 56.100 0.083 0.000 1.104 119 R CB 0.569 30.912 30.300 0.072 0.000 1.370 119 R HN 0.412 nan 8.270 nan 0.000 0.574 120 A N 0.886 123.761 122.820 0.092 0.000 2.019 120 A HA -0.123 3.943 4.320 -0.422 0.000 0.219 120 A C 0.998 178.626 177.584 0.073 0.000 1.164 120 A CA 1.036 53.117 52.037 0.073 0.000 0.644 120 A CB 0.019 19.005 19.000 -0.023 0.000 0.805 120 A HN 0.285 nan 8.150 nan 0.000 0.449 121 Q N -0.609 119.247 119.800 0.094 0.000 2.256 121 Q HA 0.369 4.455 4.340 -0.422 0.000 0.254 121 Q C 0.892 176.931 176.000 0.065 0.000 0.916 121 Q CA 0.176 56.031 55.803 0.087 0.000 0.932 121 Q CB 1.468 30.280 28.738 0.123 0.000 1.207 121 Q HN 0.420 nan 8.270 nan 0.000 0.426 122 S N 2.263 117.991 115.700 0.047 0.000 2.510 122 S HA -0.072 4.144 4.470 -0.422 0.000 0.230 122 S C 1.546 176.169 174.600 0.038 0.000 1.066 122 S CA 0.876 59.097 58.200 0.036 0.000 0.941 122 S CB 0.098 63.309 63.200 0.018 0.000 0.829 122 S HN 0.708 nan 8.310 nan 0.000 0.530 123 Q N 0.503 120.327 119.800 0.039 0.000 2.283 123 Q HA 0.497 4.584 4.340 -0.422 0.000 0.223 123 Q C 0.223 176.253 176.000 0.050 0.000 0.918 123 Q CA 0.843 56.669 55.803 0.039 0.000 0.952 123 Q CB -1.483 27.276 28.738 0.036 0.000 1.030 123 Q HN 0.991 nan 8.270 nan 0.000 0.452 124 E N 0.631 120.864 120.200 0.055 0.000 2.683 124 E HA 0.474 4.571 4.350 -0.422 0.000 0.339 124 E C -1.384 175.257 176.600 0.068 0.000 0.921 124 E CA -0.264 56.176 56.400 0.066 0.000 0.786 124 E CB -0.315 29.436 29.700 0.085 0.000 1.363 124 E HN 0.654 nan 8.360 nan 0.000 0.401 125 D N 0.470 120.907 120.400 0.061 0.000 2.332 125 D HA 0.801 5.187 4.640 -0.422 0.000 0.252 125 D C 0.815 177.160 176.300 0.075 0.000 1.050 125 D CA 0.025 54.062 54.000 0.062 0.000 0.970 125 D CB 1.878 42.708 40.800 0.049 0.000 1.141 125 D HN 1.501 nan 8.370 nan 0.000 0.485 126 G N 0.470 109.318 108.800 0.080 0.000 2.770 126 G HA2 0.126 3.833 3.960 -0.422 0.000 0.686 126 G HA3 0.126 3.833 3.960 -0.422 0.000 0.686 126 G C -0.372 174.597 174.900 0.115 0.000 1.180 126 G CA -0.234 44.927 45.100 0.101 0.000 0.767 126 G HN 0.832 nan 8.290 nan 0.000 0.646 127 D N -0.229 120.246 120.400 0.125 0.000 2.388 127 D HA 0.124 4.510 4.640 -0.422 0.000 0.221 127 D C 0.312 176.684 176.300 0.119 0.000 1.133 127 D CA -0.355 53.709 54.000 0.107 0.000 0.831 127 D CB 0.145 40.996 40.800 0.085 0.000 0.962 127 D HN 0.466 nan 8.370 nan 0.000 0.502 128 Y N 1.196 121.517 120.300 0.035 0.000 2.336 128 Y HA 0.465 4.762 4.550 -0.421 0.000 0.335 128 Y C -0.680 175.234 175.900 0.023 0.000 1.046 128 Y CA -0.673 57.445 58.100 0.030 0.000 1.198 128 Y CB 0.646 39.139 38.460 0.055 0.000 1.182 128 Y HN -0.031 nan 8.280 nan 0.000 0.502 129 I N 6.222 126.421 120.570 -0.618 0.000 2.686 129 I HA 0.271 4.188 4.170 -0.422 0.000 0.295 129 I C -1.094 174.586 176.117 -0.728 0.000 1.114 129 I CA -0.871 60.124 61.300 -0.509 0.000 1.038 129 I CB 1.520 39.370 38.000 -0.249 0.000 1.238 129 I HN 0.618 nan 8.210 nan 0.000 0.420 130 N N 6.422 124.855 118.700 -0.445 0.000 2.671 130 N HA 0.468 4.955 4.740 -0.422 0.000 0.274 130 N C -1.221 174.180 175.510 -0.181 0.000 1.188 130 N CA 0.270 53.167 53.050 -0.256 0.000 1.065 130 N CB 0.130 38.606 38.487 -0.018 0.000 1.415 130 N HN 0.667 nan 8.380 nan 0.000 0.511 131 A N 2.752 125.433 122.820 -0.233 0.000 2.594 131 A HA 0.577 4.644 4.320 -0.422 0.000 0.296 131 A C -1.252 176.188 177.584 -0.241 0.000 1.061 131 A CA -0.907 51.005 52.037 -0.208 0.000 0.689 131 A CB 1.017 19.865 19.000 -0.254 0.000 1.280 131 A HN 0.564 nan 8.150 nan 0.000 0.406 132 N N -0.217 118.365 118.700 -0.196 0.000 2.265 132 N HA 0.619 5.106 4.740 -0.422 0.000 0.300 132 N C -1.589 173.811 175.510 -0.184 0.000 1.148 132 N CA -0.439 52.501 53.050 -0.183 0.000 0.772 132 N CB 1.004 39.460 38.487 -0.053 0.000 1.434 132 N HN 0.553 nan 8.380 nan 0.000 0.481 133 Y N 1.002 121.297 120.300 -0.009 0.000 2.377 133 Y HA 0.266 4.562 4.550 -0.423 0.000 0.330 133 Y C 0.168 176.087 175.900 0.030 0.000 1.108 133 Y CA -0.168 57.935 58.100 0.005 0.000 1.308 133 Y CB 0.394 38.847 38.460 -0.012 0.000 1.216 133 Y HN 0.204 nan 8.280 nan 0.000 0.518 134 I N 4.322 125.029 120.570 0.229 0.000 2.378 134 I HA 0.359 4.275 4.170 -0.422 0.000 0.291 134 I C 0.099 176.344 176.117 0.212 0.000 0.992 134 I CA -1.221 60.201 61.300 0.203 0.000 1.154 134 I CB 1.489 39.625 38.000 0.226 0.000 1.315 134 I HN 0.542 nan 8.210 nan 0.000 0.448 135 R N 2.603 123.191 120.500 0.146 0.000 2.594 135 R HA 0.484 4.570 4.340 -0.422 0.000 0.272 135 R C 0.791 177.205 176.300 0.191 0.000 1.074 135 R CA 0.134 56.300 56.100 0.110 0.000 1.105 135 R CB 0.799 31.129 30.300 0.051 0.000 1.008 135 R HN 0.877 nan 8.270 nan 0.000 0.472 136 G N 0.599 109.498 108.800 0.165 0.000 2.940 136 G HA2 0.058 3.765 3.960 -0.422 0.000 0.164 136 G HA3 0.058 3.765 3.960 -0.422 0.000 0.164 136 G C -1.174 173.830 174.900 0.174 0.000 1.326 136 G CA -0.443 44.822 45.100 0.275 0.000 1.020 136 G HN 0.568 nan 8.290 nan 0.000 0.586 137 Y N 1.121 121.457 120.300 0.060 0.000 2.721 137 Y HA 0.168 4.464 4.550 -0.424 0.000 0.329 137 Y C 0.586 176.486 175.900 0.000 0.000 1.211 137 Y CA 0.982 59.092 58.100 0.016 0.000 1.512 137 Y CB 0.197 38.657 38.460 0.001 0.000 1.249 137 Y HN 0.591 nan 8.280 nan 0.000 0.549 138 D N 3.809 123.857 120.400 -0.587 0.000 2.945 138 D HA -0.183 4.203 4.640 -0.422 0.000 0.225 138 D C 0.956 177.148 176.300 -0.179 0.000 1.158 138 D CA 1.692 55.435 54.000 -0.428 0.000 0.805 138 D CB -1.477 39.068 40.800 -0.425 0.000 1.098 138 D HN 1.228 nan 8.370 nan 0.000 0.426 139 G N 0.445 109.179 108.800 -0.110 0.000 2.225 139 G HA2 -0.410 3.296 3.960 -0.422 0.000 0.267 139 G HA3 -0.410 3.296 3.960 -0.422 0.000 0.267 139 G C 0.300 175.179 174.900 -0.036 0.000 1.024 139 G CA 0.823 45.891 45.100 -0.052 0.000 0.784 139 G HN 0.632 nan 8.290 nan 0.000 0.507 140 K N 0.519 120.905 120.400 -0.024 0.000 2.451 140 K HA 0.202 4.269 4.320 -0.422 0.000 0.280 140 K C 0.379 176.963 176.600 -0.026 0.000 1.020 140 K CA -0.232 56.042 56.287 -0.021 0.000 1.008 140 K CB 0.329 32.828 32.500 -0.001 0.000 0.917 140 K HN 0.207 nan 8.250 nan 0.000 0.478 141 E N 3.917 124.090 120.200 -0.045 0.000 2.338 141 E HA 0.009 4.106 4.350 -0.422 0.000 0.272 141 E C -0.596 175.958 176.600 -0.077 0.000 1.029 141 E CA 0.072 56.436 56.400 -0.061 0.000 0.872 141 E CB 0.833 30.479 29.700 -0.090 0.000 1.015 141 E HN 0.511 nan 8.360 nan 0.000 0.417 142 K N 0.873 121.240 120.400 -0.055 0.000 4.387 142 K HA -0.149 3.917 4.320 -0.422 0.000 0.290 142 K C 0.318 176.878 176.600 -0.068 0.000 0.936 142 K CA -0.029 56.244 56.287 -0.024 0.000 0.890 142 K CB -1.447 30.977 32.500 -0.127 0.000 1.617 142 K HN 0.260 nan 8.250 nan 0.000 0.437 143 V N -0.212 119.625 119.914 -0.128 0.000 3.212 143 V HA 0.070 3.937 4.120 -0.422 0.000 0.244 143 V C 0.272 175.974 176.094 -0.653 0.000 1.151 143 V CA 0.833 62.881 62.300 -0.421 0.000 1.119 143 V CB -0.019 31.476 31.823 -0.545 0.000 0.838 143 V HN 0.415 nan 8.190 nan 0.000 0.470 144 Y N -1.114 119.223 120.300 0.062 0.000 2.570 144 Y HA 0.717 5.018 4.550 -0.416 0.000 0.345 144 Y C -0.403 175.529 175.900 0.053 0.000 1.014 144 Y CA -1.212 56.923 58.100 0.058 0.000 1.063 144 Y CB 1.723 40.218 38.460 0.059 0.000 1.272 144 Y HN -0.144 nan 8.280 nan 0.000 0.477 145 I N 2.135 122.809 120.570 0.174 0.000 2.411 145 I HA 0.558 4.475 4.170 -0.422 0.000 0.284 145 I C -0.537 175.607 176.117 0.045 0.000 1.012 145 I CA -0.921 60.401 61.300 0.037 0.000 1.119 145 I CB 1.462 39.408 38.000 -0.089 0.000 1.261 145 I HN 0.729 nan 8.210 nan 0.000 0.448 146 A N 4.597 127.433 122.820 0.026 0.000 2.302 146 A HA 0.648 4.714 4.320 -0.422 0.000 0.295 146 A C -0.037 177.540 177.584 -0.012 0.000 1.235 146 A CA -0.101 51.947 52.037 0.018 0.000 0.876 146 A CB 0.647 19.654 19.000 0.011 0.000 1.133 146 A HN 0.640 nan 8.150 nan 0.000 0.533 147 T N 1.565 116.130 114.554 0.018 0.000 2.906 147 T HA 0.497 4.594 4.350 -0.422 0.000 0.295 147 T C -0.063 174.655 174.700 0.030 0.000 1.075 147 T CA -0.593 61.506 62.100 -0.001 0.000 1.005 147 T CB 1.045 69.900 68.868 -0.021 0.000 1.136 147 T HN 0.874 nan 8.240 nan 0.000 0.498 148 Q N 1.657 121.462 119.800 0.009 0.000 2.535 148 Q HA 0.492 4.579 4.340 -0.422 0.000 0.228 148 Q C 0.592 176.559 176.000 -0.055 0.000 1.062 148 Q CA -0.653 55.168 55.803 0.031 0.000 0.967 148 Q CB -0.008 28.768 28.738 0.064 0.000 1.273 148 Q HN 0.734 nan 8.270 nan 0.000 0.554 149 G N 1.539 110.340 108.800 0.002 0.000 2.343 149 G HA2 0.305 4.012 3.960 -0.422 0.000 0.254 149 G HA3 0.305 4.012 3.960 -0.422 0.000 0.254 149 G C -2.392 172.367 174.900 -0.234 0.000 1.277 149 G CA -1.125 43.924 45.100 -0.085 0.000 0.909 149 G HN 0.476 nan 8.290 nan 0.000 0.502 150 P HA 0.015 nan 4.420 nan 0.000 0.262 150 P C 0.325 177.508 177.300 -0.196 0.000 1.199 150 P CA 0.526 63.358 63.100 -0.448 0.000 0.763 150 P CB 0.464 31.647 31.700 -0.861 0.000 0.790 151 M N 6.333 125.863 119.600 -0.118 0.000 2.247 151 M HA 0.204 4.430 4.480 -0.422 0.000 0.326 151 M C -1.237 175.049 176.300 -0.024 0.000 1.134 151 M CA -1.942 53.325 55.300 -0.055 0.000 1.136 151 M CB 0.458 33.032 32.600 -0.043 0.000 1.454 151 M HN 0.182 nan 8.290 nan 0.000 0.467 152 P HA -0.194 nan 4.420 nan 0.000 0.216 152 P C 0.627 177.963 177.300 0.060 0.000 1.150 152 P CA 1.396 64.522 63.100 0.044 0.000 0.843 152 P CB -0.234 31.492 31.700 0.043 0.000 0.787 153 N N -1.371 117.354 118.700 0.041 0.000 2.494 153 N HA -0.048 4.438 4.740 -0.422 0.000 0.182 153 N C 0.891 176.439 175.510 0.063 0.000 1.076 153 N CA 1.490 54.573 53.050 0.056 0.000 0.908 153 N CB -1.135 37.376 38.487 0.040 0.000 0.967 153 N HN 0.213 nan 8.380 nan 0.000 0.449 154 T N -3.736 110.840 114.554 0.036 0.000 3.085 154 T HA 0.275 4.371 4.350 -0.422 0.000 0.264 154 T C 1.587 176.292 174.700 0.009 0.000 1.019 154 T CA -0.254 61.863 62.100 0.028 0.000 0.910 154 T CB -0.149 68.717 68.868 -0.002 0.000 1.059 154 T HN -0.121 nan 8.240 nan 0.000 0.542 155 V N 2.114 122.042 119.914 0.023 0.000 2.287 155 V HA -0.183 3.684 4.120 -0.422 0.000 0.248 155 V C 2.906 179.106 176.094 0.177 0.000 1.053 155 V CA 2.350 64.662 62.300 0.019 0.000 1.027 155 V CB -0.942 30.922 31.823 0.068 0.000 0.646 155 V HN 0.555 nan 8.190 nan 0.000 0.447 156 S N -0.224 115.634 115.700 0.264 0.000 2.383 156 S HA -0.192 4.024 4.470 -0.422 0.000 0.227 156 S C 1.706 176.466 174.600 0.266 0.000 1.026 156 S CA 1.396 59.817 58.200 0.368 0.000 0.981 156 S CB -0.403 63.003 63.200 0.342 0.000 0.818 156 S HN 0.628 nan 8.310 nan 0.000 0.472 157 D N 0.706 121.201 120.400 0.160 0.000 2.144 157 D HA -0.061 4.326 4.640 -0.422 0.000 0.199 157 D C 1.547 177.846 176.300 -0.003 0.000 0.984 157 D CA 0.751 54.803 54.000 0.087 0.000 0.834 157 D CB -0.279 40.558 40.800 0.061 0.000 0.955 157 D HN 0.405 nan 8.370 nan 0.000 0.465 158 F N -0.123 119.693 119.950 -0.224 0.000 2.128 158 F HA -0.103 4.174 4.527 -0.417 0.000 0.295 158 F C 1.974 177.496 175.800 -0.462 0.000 1.100 158 F CA 1.240 58.973 58.000 -0.446 0.000 1.260 158 F CB -0.433 38.130 39.000 -0.730 0.000 1.009 158 F HN -0.078 nan 8.300 nan 0.000 0.476 159 W N 0.882 122.111 121.300 -0.118 0.000 2.425 159 W HA -0.095 4.309 4.660 -0.428 0.000 0.277 159 W C 2.512 178.596 176.519 -0.724 0.000 1.231 159 W CA 1.078 58.201 57.345 -0.369 0.000 1.248 159 W CB -0.418 28.881 29.460 -0.267 0.000 1.117 159 W HN 0.107 nan 8.180 nan 0.000 0.568 160 E N 0.566 120.590 120.200 -0.292 0.000 2.077 160 E HA -0.276 3.820 4.350 -0.422 0.000 0.193 160 E C 2.155 178.705 176.600 -0.084 0.000 0.989 160 E CA 1.445 57.762 56.400 -0.139 0.000 0.800 160 E CB -0.301 29.496 29.700 0.161 0.000 0.746 160 E HN 0.270 nan 8.360 nan 0.000 0.452 161 M N 0.152 119.640 119.600 -0.187 0.000 2.117 161 M HA -0.159 4.068 4.480 -0.422 0.000 0.262 161 M C 2.094 178.263 176.300 -0.219 0.000 1.065 161 M CA 1.220 56.389 55.300 -0.218 0.000 1.114 161 M CB 0.090 32.478 32.600 -0.352 0.000 1.361 161 M HN 0.050 nan 8.290 nan 0.000 0.408 162 V N -0.227 119.494 119.914 -0.322 0.000 2.392 162 V HA -0.318 3.549 4.120 -0.422 0.000 0.249 162 V C 2.039 178.128 176.094 -0.008 0.000 1.059 162 V CA 2.003 64.186 62.300 -0.195 0.000 1.051 162 V CB -0.953 30.777 31.823 -0.154 0.000 0.658 162 V HN 0.745 nan 8.190 nan 0.000 0.455 163 W N 1.219 122.417 121.300 -0.169 0.000 2.441 163 W HA -0.159 4.268 4.660 -0.390 0.000 0.302 163 W C 2.594 179.088 176.519 -0.040 0.000 1.191 163 W CA 1.774 59.067 57.345 -0.086 0.000 1.327 163 W CB -0.133 29.259 29.460 -0.113 0.000 1.128 163 W HN 0.510 nan 8.180 nan 0.000 0.522 164 Q N -0.337 119.550 119.800 0.145 0.000 2.172 164 Q HA -0.155 3.932 4.340 -0.422 0.000 0.200 164 Q C 1.223 177.219 176.000 -0.006 0.000 0.964 164 Q CA 1.309 57.158 55.803 0.077 0.000 0.855 164 Q CB -0.553 28.251 28.738 0.110 0.000 0.918 164 Q HN 0.064 nan 8.270 nan 0.000 0.444 165 E N 1.046 121.233 120.200 -0.022 0.000 2.479 165 E HA 0.011 4.108 4.350 -0.422 0.000 0.193 165 E C -0.483 176.089 176.600 -0.047 0.000 1.049 165 E CA 0.201 56.595 56.400 -0.011 0.000 0.870 165 E CB 0.277 29.986 29.700 0.015 0.000 0.944 165 E HN 0.467 nan 8.360 nan 0.000 0.492 166 E N 0.146 120.284 120.200 -0.104 0.000 2.340 166 E HA -0.153 3.944 4.350 -0.422 0.000 0.240 166 E C -0.652 175.900 176.600 -0.080 0.000 1.154 166 E CA 0.102 56.422 56.400 -0.133 0.000 0.717 166 E CB -1.711 27.931 29.700 -0.096 0.000 1.250 166 E HN -0.042 nan 8.360 nan 0.000 0.386 167 V N 1.660 121.535 119.914 -0.065 0.000 2.508 167 V HA 0.039 3.905 4.120 -0.422 0.000 0.281 167 V C 1.511 177.606 176.094 0.000 0.000 1.041 167 V CA 1.031 63.310 62.300 -0.036 0.000 1.016 167 V CB 1.526 33.313 31.823 -0.061 0.000 0.984 167 V HN 0.487 nan 8.190 nan 0.000 0.478 168 S N 4.182 119.886 115.700 0.007 0.000 2.511 168 S HA 0.325 4.542 4.470 -0.422 0.000 0.214 168 S C -0.109 174.525 174.600 0.057 0.000 0.997 168 S CA -0.113 58.106 58.200 0.031 0.000 0.908 168 S CB 0.204 63.410 63.200 0.011 0.000 0.803 168 S HN 0.454 nan 8.310 nan 0.000 0.504 169 L N 1.100 122.353 121.223 0.050 0.000 2.470 169 L HA 0.664 4.750 4.340 -0.422 0.000 0.268 169 L C -1.841 175.061 176.870 0.053 0.000 0.964 169 L CA -0.734 54.137 54.840 0.052 0.000 0.839 169 L CB 1.917 43.995 42.059 0.032 0.000 1.276 169 L HN 0.215 nan 8.230 nan 0.000 0.403 170 I N 5.313 125.915 120.570 0.054 0.000 2.436 170 I HA 0.529 4.446 4.170 -0.422 0.000 0.289 170 I C -0.919 175.100 176.117 -0.163 0.000 1.010 170 I CA -0.917 60.411 61.300 0.048 0.000 1.098 170 I CB 2.090 40.249 38.000 0.265 0.000 1.266 170 I HN 0.216 nan 8.210 nan 0.000 0.434 171 V N 6.840 126.640 119.914 -0.190 0.000 2.384 171 V HA 0.436 4.303 4.120 -0.422 0.000 0.287 171 V C -0.127 175.694 176.094 -0.454 0.000 1.020 171 V CA -0.503 61.561 62.300 -0.394 0.000 0.850 171 V CB 1.659 33.158 31.823 -0.540 0.000 0.987 171 V HN 0.710 nan 8.190 nan 0.000 0.436 172 M N 6.458 125.741 119.600 -0.528 0.000 2.227 172 M HA 0.631 4.858 4.480 -0.422 0.000 0.335 172 M C -1.781 174.297 176.300 -0.371 0.000 1.053 172 M CA -0.557 54.377 55.300 -0.609 0.000 0.973 172 M CB 1.324 33.656 32.600 -0.446 0.000 1.623 172 M HN 0.538 nan 8.290 nan 0.000 0.434 173 L N 4.617 125.616 121.223 -0.373 0.000 2.298 173 L HA 0.658 4.745 4.340 -0.422 0.000 0.284 173 L C -0.189 176.621 176.870 -0.100 0.000 1.013 173 L CA -0.283 54.457 54.840 -0.166 0.000 0.824 173 L CB 1.771 43.631 42.059 -0.331 0.000 1.221 173 L HN 0.749 nan 8.230 nan 0.000 0.418 174 T N 0.831 115.415 114.554 0.050 0.000 2.787 174 T HA 0.495 4.592 4.350 -0.422 0.000 0.297 174 T C -1.067 173.695 174.700 0.105 0.000 1.221 174 T CA -0.582 61.547 62.100 0.050 0.000 1.006 174 T CB 1.774 70.668 68.868 0.042 0.000 1.328 174 T HN 0.628 nan 8.240 nan 0.000 0.509 184 V N 6.512 126.453 119.914 0.045 0.000 2.775 184 V HA 0.352 4.219 4.120 -0.422 0.000 0.299 184 V C 0.633 176.728 176.094 0.003 0.000 1.062 184 V CA 0.106 62.437 62.300 0.052 0.000 1.063 184 V CB 0.971 32.819 31.823 0.042 0.000 0.994 184 V HN 0.878 nan 8.190 nan 0.000 0.483 185 H N 7.301 126.224 119.070 -0.246 0.000 3.145 185 H HA 0.031 4.334 4.556 -0.422 0.000 0.263 185 H C 0.077 175.120 175.328 -0.475 0.000 1.057 185 H CA 0.767 56.379 56.048 -0.726 0.000 1.477 185 H CB 0.187 29.372 29.762 -0.961 0.000 1.529 185 H HN 0.862 nan 8.280 nan 0.000 0.508 186 Y N 1.704 121.881 120.300 -0.206 0.000 2.482 186 Y HA 0.097 4.392 4.550 -0.424 0.000 0.270 186 Y C 0.187 176.189 175.900 0.170 0.000 1.152 186 Y CA -1.300 56.756 58.100 -0.075 0.000 1.292 186 Y CB -0.168 38.158 38.460 -0.223 0.000 1.070 186 Y HN 0.420 nan 8.280 nan 0.000 0.528 187 W N 2.071 123.228 121.300 -0.240 0.000 2.570 187 W HA 0.801 5.208 4.660 -0.422 0.000 0.337 187 W C -2.927 173.674 176.519 0.136 0.000 1.067 187 W CA -3.070 54.277 57.345 0.002 0.000 1.229 187 W CB 0.490 29.798 29.460 -0.254 0.000 1.355 187 W HN -0.278 nan 8.180 nan 0.000 0.555 188 P HA 0.214 nan 4.420 nan 0.000 0.279 188 P C 0.373 177.732 177.300 0.097 0.000 1.252 188 P CA -0.182 62.995 63.100 0.129 0.000 0.811 188 P CB 1.811 33.591 31.700 0.132 0.000 1.035 189 T N -0.856 113.710 114.554 0.019 0.000 2.942 189 T HA -0.030 4.066 4.350 -0.422 0.000 0.265 189 T C 1.318 176.056 174.700 0.064 0.000 1.062 189 T CA 1.066 63.192 62.100 0.043 0.000 1.139 189 T CB 0.044 68.904 68.868 -0.014 0.000 0.883 189 T HN 0.416 nan 8.240 nan 0.000 0.468 190 E N -0.717 119.507 120.200 0.040 0.000 3.155 190 E HA 0.250 4.347 4.350 -0.422 0.000 0.208 190 E C -0.017 176.601 176.600 0.029 0.000 1.060 190 E CA -0.248 56.174 56.400 0.036 0.000 1.522 190 E CB 0.901 30.610 29.700 0.016 0.000 1.433 190 E HN 0.338 nan 8.360 nan 0.000 0.709 191 E N 0.715 120.916 120.200 0.002 0.000 2.415 191 E HA 0.248 4.345 4.350 -0.422 0.000 0.302 191 E C -1.813 174.741 176.600 -0.077 0.000 0.907 191 E CA 0.001 56.387 56.400 -0.022 0.000 0.798 191 E CB 1.501 31.188 29.700 -0.023 0.000 1.315 191 E HN 0.082 nan 8.360 nan 0.000 0.396 192 E N 1.695 121.816 120.200 -0.131 0.000 2.340 192 E HA 0.449 4.546 4.350 -0.422 0.000 0.273 192 E C -1.058 175.278 176.600 -0.441 0.000 0.891 192 E CA -0.716 55.486 56.400 -0.330 0.000 0.757 192 E CB 2.186 31.590 29.700 -0.493 0.000 1.231 192 E HN 0.348 nan 8.360 nan 0.000 0.439 193 T N 1.936 116.215 114.554 -0.458 0.000 2.758 193 T HA 0.458 4.555 4.350 -0.422 0.000 0.285 193 T C -0.704 173.760 174.700 -0.393 0.000 0.981 193 T CA -0.400 61.513 62.100 -0.313 0.000 0.965 193 T CB 0.053 68.826 68.868 -0.158 0.000 0.927 193 T HN 0.205 nan 8.240 nan 0.000 0.448 194 Y N 2.338 122.691 120.300 0.089 0.000 2.712 194 Y HA 0.521 4.817 4.550 -0.423 0.000 0.328 194 Y C 1.220 177.261 175.900 0.236 0.000 0.995 194 Y CA -0.320 57.888 58.100 0.180 0.000 1.283 194 Y CB 0.796 39.419 38.460 0.271 0.000 1.092 194 Y HN 1.063 nan 8.280 nan 0.000 0.519 195 G N 3.519 112.469 108.800 0.249 0.000 2.561 195 G HA2 -0.296 3.410 3.960 -0.422 0.000 0.289 195 G HA3 -0.296 3.410 3.960 -0.422 0.000 0.289 195 G C -1.548 173.375 174.900 0.037 0.000 1.169 195 G CA -0.015 45.185 45.100 0.167 0.000 0.980 195 G HN 0.495 nan 8.290 nan 0.000 0.550 196 P HA 0.317 nan 4.420 nan 0.000 0.253 196 P C -0.208 176.827 177.300 -0.441 0.000 1.260 196 P CA 0.487 63.397 63.100 -0.316 0.000 0.800 196 P CB -0.100 31.383 31.700 -0.362 0.000 1.162 197 F N 0.217 120.214 119.950 0.078 0.000 2.458 197 F HA 0.462 4.733 4.527 -0.426 0.000 0.336 197 F C 0.760 176.546 175.800 -0.023 0.000 1.114 197 F CA -0.896 57.121 58.000 0.030 0.000 0.987 197 F CB 1.817 40.852 39.000 0.058 0.000 1.130 197 F HN -0.269 nan 8.300 nan 0.000 0.458 198 Q N 4.227 124.094 119.800 0.111 0.000 2.325 198 Q HA 0.519 4.606 4.340 -0.422 0.000 0.262 198 Q C -1.321 174.678 176.000 -0.001 0.000 0.968 198 Q CA -0.610 55.202 55.803 0.016 0.000 0.877 198 Q CB 1.029 29.756 28.738 -0.018 0.000 1.253 198 Q HN 0.497 nan 8.270 nan 0.000 0.448 199 I N 3.449 123.990 120.570 -0.048 0.000 2.412 199 I HA 0.533 4.449 4.170 -0.422 0.000 0.296 199 I C -0.222 175.885 176.117 -0.016 0.000 0.987 199 I CA -0.514 60.733 61.300 -0.088 0.000 1.180 199 I CB 1.462 39.327 38.000 -0.225 0.000 1.340 199 I HN 0.669 nan 8.210 nan 0.000 0.455 200 R N 5.344 125.850 120.500 0.010 0.000 2.621 200 R HA 0.546 4.632 4.340 -0.422 0.000 0.284 200 R C -1.063 175.272 176.300 0.060 0.000 0.998 200 R CA -0.763 55.358 56.100 0.034 0.000 0.895 200 R CB 2.145 32.462 30.300 0.028 0.000 1.195 200 R HN 0.464 nan 8.270 nan 0.000 0.450 201 I N 3.599 124.214 120.570 0.074 0.000 2.452 201 I HA -0.017 3.900 4.170 -0.422 0.000 0.287 201 I C 1.158 177.317 176.117 0.070 0.000 1.079 201 I CA 0.477 61.830 61.300 0.088 0.000 1.387 201 I CB 1.509 39.572 38.000 0.104 0.000 1.404 201 I HN 0.704 nan 8.210 nan 0.000 0.522 202 Q N 3.206 123.049 119.800 0.072 0.000 2.304 202 Q HA 0.090 4.177 4.340 -0.422 0.000 0.204 202 Q C 0.189 176.225 176.000 0.060 0.000 0.936 202 Q CA 0.510 56.350 55.803 0.062 0.000 0.878 202 Q CB 0.765 29.541 28.738 0.063 0.000 0.983 202 Q HN 0.791 nan 8.270 nan 0.000 0.516 203 D N -1.814 118.626 120.400 0.068 0.000 2.663 203 D HA 0.479 4.866 4.640 -0.422 0.000 0.233 203 D C -1.578 174.766 176.300 0.073 0.000 1.240 203 D CA -0.413 53.626 54.000 0.065 0.000 0.774 203 D CB 1.848 42.683 40.800 0.059 0.000 1.443 203 D HN 0.194 nan 8.370 nan 0.000 0.441 204 M N 2.590 122.232 119.600 0.070 0.000 2.255 204 M HA 0.343 4.569 4.480 -0.422 0.000 0.275 204 M C -2.005 174.335 176.300 0.067 0.000 1.050 204 M CA -0.569 54.777 55.300 0.076 0.000 0.978 204 M CB 1.640 34.290 32.600 0.084 0.000 1.761 204 M HN 0.316 nan 8.290 nan 0.000 0.479 205 K N 2.959 123.402 120.400 0.071 0.000 2.316 205 K HA 0.593 4.660 4.320 -0.422 0.000 0.251 205 K C -1.244 175.386 176.600 0.050 0.000 0.934 205 K CA -0.877 55.445 56.287 0.057 0.000 0.802 205 K CB 2.092 34.627 32.500 0.058 0.000 1.171 205 K HN 0.449 nan 8.250 nan 0.000 0.426 206 E N 2.418 122.631 120.200 0.021 0.000 2.109 206 E HA 0.225 4.322 4.350 -0.422 0.000 0.278 206 E C -0.736 175.827 176.600 -0.063 0.000 0.954 206 E CA -0.550 55.846 56.400 -0.008 0.000 0.779 206 E CB 1.353 31.052 29.700 -0.003 0.000 1.093 206 E HN 0.581 nan 8.360 nan 0.000 0.401 207 C N 3.873 123.084 119.300 -0.148 0.000 2.365 207 C HA 0.317 4.523 4.460 -0.422 0.000 0.349 207 C C -0.653 174.173 174.990 -0.275 0.000 1.191 207 C CA -1.354 57.493 59.018 -0.286 0.000 2.114 207 C CB 0.985 28.343 27.740 -0.637 0.000 2.367 207 C HN 0.605 nan 8.230 nan 0.000 0.530 208 P HA -0.146 nan 4.420 nan 0.000 0.221 208 P C 0.536 177.731 177.300 -0.175 0.000 1.141 208 P CA 1.688 64.694 63.100 -0.157 0.000 0.794 208 P CB 0.389 32.021 31.700 -0.113 0.000 0.764 209 E N -2.702 117.333 120.200 -0.275 0.000 2.467 209 E HA 0.103 4.200 4.350 -0.422 0.000 0.213 209 E C -0.073 176.447 176.600 -0.132 0.000 0.823 209 E CA -0.119 56.161 56.400 -0.200 0.000 1.233 209 E CB 0.500 30.176 29.700 -0.041 0.000 1.233 209 E HN 0.333 nan 8.360 nan 0.000 0.585 210 Y N -1.783 118.513 120.300 -0.007 0.000 2.597 210 Y HA 0.644 4.941 4.550 -0.421 0.000 0.340 210 Y C -0.734 175.179 175.900 0.023 0.000 1.097 210 Y CA -1.480 56.635 58.100 0.025 0.000 1.037 210 Y CB 0.991 39.540 38.460 0.148 0.000 1.305 210 Y HN -0.373 nan 8.280 nan 0.000 0.463 211 T N 2.422 117.105 114.554 0.216 0.000 2.794 211 T HA 0.574 4.671 4.350 -0.422 0.000 0.280 211 T C -0.794 174.018 174.700 0.188 0.000 0.987 211 T CA -0.679 61.512 62.100 0.151 0.000 0.993 211 T CB 1.338 70.264 68.868 0.096 0.000 0.939 211 T HN 0.568 nan 8.240 nan 0.000 0.449 212 V N 4.748 124.771 119.914 0.182 0.000 2.370 212 V HA 0.473 4.340 4.120 -0.422 0.000 0.283 212 V C 0.231 176.394 176.094 0.116 0.000 1.023 212 V CA -0.785 61.608 62.300 0.155 0.000 0.857 212 V CB 1.087 33.016 31.823 0.178 0.000 0.985 212 V HN 0.716 nan 8.190 nan 0.000 0.443 213 R N 3.503 124.072 120.500 0.115 0.000 2.494 213 R HA 0.509 4.596 4.340 -0.422 0.000 0.305 213 R C -0.897 175.474 176.300 0.118 0.000 0.959 213 R CA -0.804 55.354 56.100 0.098 0.000 0.864 213 R CB 1.904 32.223 30.300 0.032 0.000 1.159 213 R HN 0.551 nan 8.270 nan 0.000 0.446 214 Q N 3.707 123.570 119.800 0.104 0.000 2.398 214 Q HA 0.326 4.413 4.340 -0.422 0.000 0.251 214 Q C -0.674 175.391 176.000 0.109 0.000 0.999 214 Q CA -0.241 55.626 55.803 0.105 0.000 0.874 214 Q CB 1.431 30.221 28.738 0.086 0.000 1.215 214 Q HN 0.453 nan 8.270 nan 0.000 0.470 215 L N 1.774 123.077 121.223 0.132 0.000 2.331 215 L HA 0.570 4.656 4.340 -0.422 0.000 0.275 215 L C 0.417 177.356 176.870 0.116 0.000 1.022 215 L CA -0.739 54.177 54.840 0.126 0.000 0.812 215 L CB 1.759 43.919 42.059 0.168 0.000 1.257 215 L HN 0.468 nan 8.230 nan 0.000 0.435 216 T N 0.171 114.778 114.554 0.089 0.000 2.809 216 T HA 0.555 4.652 4.350 -0.422 0.000 0.284 216 T C -0.550 174.207 174.700 0.094 0.000 0.992 216 T CA -0.459 61.703 62.100 0.104 0.000 0.957 216 T CB 1.452 70.377 68.868 0.094 0.000 0.942 216 T HN 0.472 nan 8.240 nan 0.000 0.439 217 I N 2.738 123.408 120.570 0.167 0.000 2.315 217 I HA 0.401 4.317 4.170 -0.422 0.000 0.291 217 I C -0.255 176.057 176.117 0.326 0.000 1.006 217 I CA -0.567 60.854 61.300 0.201 0.000 1.265 217 I CB 1.150 39.322 38.000 0.285 0.000 1.387 217 I HN 0.731 nan 8.210 nan 0.000 0.475 218 Q N 6.413 126.331 119.800 0.196 0.000 2.316 218 Q HA 0.300 4.386 4.340 -0.422 0.000 0.264 218 Q C -2.024 174.001 176.000 0.041 0.000 0.987 218 Q CA -0.796 55.096 55.803 0.149 0.000 0.852 218 Q CB 1.976 30.760 28.738 0.078 0.000 1.287 218 Q HN 0.716 nan 8.270 nan 0.000 0.448 219 Y N 5.056 125.202 120.300 -0.257 0.000 2.373 219 Y HA 0.136 4.432 4.550 -0.423 0.000 0.327 219 Y C -0.121 175.644 175.900 -0.226 0.000 1.036 219 Y CA -0.113 57.696 58.100 -0.485 0.000 1.265 219 Y CB 0.482 38.238 38.460 -1.173 0.000 1.108 219 Y HN 0.944 nan 8.280 nan 0.000 0.471 220 Q N 1.390 120.878 119.800 -0.520 0.000 2.095 220 Q HA -0.406 3.680 4.340 -0.422 0.000 0.396 220 Q C 0.989 176.924 176.000 -0.108 0.000 0.650 220 Q CA 1.877 57.481 55.803 -0.331 0.000 0.949 220 Q CB -1.054 27.457 28.738 -0.377 0.000 2.635 220 Q HN 0.736 nan 8.270 nan 0.000 0.845 221 E N 1.731 121.915 120.200 -0.026 0.000 2.479 221 E HA 0.154 4.251 4.350 -0.422 0.000 0.193 221 E C 0.346 177.011 176.600 0.109 0.000 1.049 221 E CA 0.837 57.257 56.400 0.034 0.000 0.870 221 E CB 0.310 30.031 29.700 0.034 0.000 0.944 221 E HN 0.351 nan 8.360 nan 0.000 0.492 222 E N 0.001 120.318 120.200 0.195 0.000 2.175 222 E HA 0.497 4.593 4.350 -0.422 0.000 0.278 222 E C -0.722 176.123 176.600 0.407 0.000 0.969 222 E CA -0.631 55.973 56.400 0.340 0.000 0.796 222 E CB 0.991 31.028 29.700 0.562 0.000 1.104 222 E HN 0.254 nan 8.360 nan 0.000 0.395 223 R N 3.015 123.706 120.500 0.319 0.000 2.599 223 R HA 0.536 4.623 4.340 -0.422 0.000 0.295 223 R C -0.510 175.939 176.300 0.247 0.000 0.963 223 R CA -0.728 55.549 56.100 0.296 0.000 0.883 223 R CB 2.035 32.439 30.300 0.173 0.000 1.171 223 R HN 0.382 nan 8.270 nan 0.000 0.450 224 R N 0.410 121.074 120.500 0.275 0.000 2.744 224 R HA 0.362 4.449 4.340 -0.422 0.000 0.279 224 R C -0.925 175.460 176.300 0.142 0.000 0.977 224 R CA -0.727 55.455 56.100 0.136 0.000 0.906 224 R CB 2.519 32.831 30.300 0.020 0.000 1.197 224 R HN 0.410 nan 8.270 nan 0.000 0.463 225 S N 1.238 116.992 115.700 0.090 0.000 2.480 225 S HA 0.500 4.716 4.470 -0.422 0.000 0.286 225 S C -0.716 173.949 174.600 0.107 0.000 1.180 225 S CA -0.529 57.730 58.200 0.098 0.000 1.075 225 S CB 0.880 64.123 63.200 0.073 0.000 0.996 225 S HN 0.289 nan 8.310 nan 0.000 0.487 226 V N 5.828 125.831 119.914 0.148 0.000 2.531 226 V HA 0.480 4.347 4.120 -0.422 0.000 0.301 226 V C -0.074 176.130 176.094 0.183 0.000 1.034 226 V CA -0.953 61.455 62.300 0.179 0.000 0.865 226 V CB 1.789 33.782 31.823 0.283 0.000 0.995 226 V HN 0.837 nan 8.190 nan 0.000 0.424 227 K N 3.573 124.062 120.400 0.148 0.000 2.201 227 K HA 0.398 4.465 4.320 -0.422 0.000 0.278 227 K C -0.862 175.838 176.600 0.166 0.000 1.027 227 K CA -0.528 55.840 56.287 0.135 0.000 0.909 227 K CB 0.647 33.195 32.500 0.080 0.000 1.062 227 K HN 0.882 nan 8.250 nan 0.000 0.465 228 H N 5.639 124.739 119.070 0.051 0.000 2.589 228 H HA 0.343 4.644 4.556 -0.424 0.000 0.335 228 H C -1.180 174.118 175.328 -0.051 0.000 1.019 228 H CA -0.635 55.417 56.048 0.006 0.000 1.213 228 H CB 0.713 30.462 29.762 -0.023 0.000 1.472 228 H HN 0.542 nan 8.280 nan 0.000 0.508 229 I N 6.279 126.610 120.570 -0.398 0.000 2.378 229 I HA 0.226 4.143 4.170 -0.422 0.000 0.291 229 I C -0.428 175.455 176.117 -0.390 0.000 0.992 229 I CA -0.727 60.409 61.300 -0.273 0.000 1.154 229 I CB 2.348 40.190 38.000 -0.264 0.000 1.315 229 I HN 0.330 nan 8.210 nan 0.000 0.448 230 L N 6.633 127.771 121.223 -0.141 0.000 2.295 230 L HA 0.472 4.559 4.340 -0.422 0.000 0.281 230 L C -0.933 176.001 176.870 0.108 0.000 1.018 230 L CA -0.579 54.213 54.840 -0.079 0.000 0.841 230 L CB 0.859 42.892 42.059 -0.044 0.000 1.218 230 L HN 0.433 nan 8.230 nan 0.000 0.424 231 F N 3.039 122.958 119.950 -0.052 0.000 2.443 231 F HA 0.225 4.498 4.527 -0.422 0.000 0.353 231 F C 1.127 176.976 175.800 0.081 0.000 1.101 231 F CA 0.330 58.368 58.000 0.063 0.000 1.226 231 F CB 1.547 40.575 39.000 0.045 0.000 1.140 231 F HN 0.509 nan 8.300 nan 0.000 0.557 232 S N 3.292 118.747 115.700 -0.408 0.000 2.499 232 S HA 0.205 4.422 4.470 -0.422 0.000 0.225 232 S C 0.987 175.443 174.600 -0.241 0.000 1.050 232 S CA 0.418 58.481 58.200 -0.228 0.000 0.928 232 S CB 0.244 63.343 63.200 -0.169 0.000 0.803 232 S HN 0.672 nan 8.310 nan 0.000 0.506 233 A N 1.273 123.761 122.820 -0.554 0.000 3.260 233 A HA 0.500 4.567 4.320 -0.422 0.000 0.268 233 A C -0.619 177.024 177.584 0.100 0.000 1.491 233 A CA -0.413 51.475 52.037 -0.249 0.000 1.181 233 A CB -0.378 18.442 19.000 -0.299 0.000 1.137 233 A HN 0.450 nan 8.150 nan 0.000 0.642 241 E N 0.029 120.120 120.200 -0.182 0.000 2.077 241 E HA 0.055 4.152 4.350 -0.422 0.000 0.193 241 E C 0.633 177.248 176.600 0.025 0.000 0.989 241 E CA 1.391 57.742 56.400 -0.082 0.000 0.800 241 E CB 0.030 29.707 29.700 -0.038 0.000 0.746 241 E HN 0.505 nan 8.360 nan 0.000 0.452 242 S N -1.833 113.931 115.700 0.107 0.000 2.588 242 S HA 0.651 4.868 4.470 -0.422 0.000 0.275 242 S C 0.059 174.872 174.600 0.354 0.000 1.130 242 S CA -0.460 57.883 58.200 0.239 0.000 0.855 242 S CB 1.908 65.192 63.200 0.139 0.000 1.116 242 S HN 0.039 nan 8.310 nan 0.000 0.472 243 A N 1.108 124.112 122.820 0.306 0.000 2.275 243 A HA 0.500 4.567 4.320 -0.422 0.000 0.212 243 A C 1.783 179.417 177.584 0.082 0.000 1.201 243 A CA 0.673 52.794 52.037 0.141 0.000 0.843 243 A CB -1.221 17.663 19.000 -0.193 0.000 0.873 243 A HN 1.229 nan 8.150 nan 0.000 0.492 244 G N 1.577 110.442 108.800 0.108 0.000 2.587 244 G HA2 -0.206 3.500 3.960 -0.422 0.000 0.217 244 G HA3 -0.206 3.500 3.960 -0.422 0.000 0.217 244 G C -0.269 174.718 174.900 0.144 0.000 1.240 244 G CA 1.432 46.590 45.100 0.097 0.000 0.794 244 G HN 0.458 nan 8.290 nan 0.000 0.580 245 P HA -0.082 nan 4.420 nan 0.000 0.217 245 P C 1.944 179.473 177.300 0.380 0.000 1.148 245 P CA 0.576 63.892 63.100 0.360 0.000 0.828 245 P CB -0.084 31.872 31.700 0.426 0.000 0.783 246 L N -1.263 120.075 121.223 0.191 0.000 2.109 246 L HA -0.074 4.013 4.340 -0.422 0.000 0.207 246 L C 2.056 178.931 176.870 0.008 0.000 1.086 246 L CA 1.701 56.520 54.840 -0.035 0.000 0.760 246 L CB -1.123 40.889 42.059 -0.079 0.000 0.910 246 L HN -0.111 nan 8.230 nan 0.000 0.437 247 L N -1.241 120.007 121.223 0.042 0.000 2.179 247 L HA -0.081 4.006 4.340 -0.422 0.000 0.208 247 L C 2.664 179.588 176.870 0.089 0.000 1.096 247 L CA 0.679 55.545 54.840 0.043 0.000 0.779 247 L CB -0.388 41.715 42.059 0.073 0.000 0.922 247 L HN 0.190 nan 8.230 nan 0.000 0.443 248 R N -0.229 120.355 120.500 0.141 0.000 2.092 248 R HA -0.167 3.919 4.340 -0.422 0.000 0.231 248 R C 2.203 178.608 176.300 0.176 0.000 1.119 248 R CA 1.133 57.353 56.100 0.200 0.000 0.970 248 R CB -0.304 30.172 30.300 0.293 0.000 0.864 248 R HN 0.149 nan 8.270 nan 0.000 0.440 249 L N 0.451 121.751 121.223 0.128 0.000 2.017 249 L HA -0.145 3.941 4.340 -0.422 0.000 0.208 249 L C 1.977 178.854 176.870 0.011 0.000 1.073 249 L CA 1.589 56.392 54.840 -0.062 0.000 0.745 249 L CB -0.321 41.650 42.059 -0.146 0.000 0.894 249 L HN -0.075 nan 8.230 nan 0.000 0.432 250 V N 0.051 120.008 119.914 0.073 0.000 2.343 250 V HA -0.298 3.569 4.120 -0.422 0.000 0.247 250 V C 2.773 178.874 176.094 0.012 0.000 1.051 250 V CA 1.625 63.939 62.300 0.023 0.000 1.036 250 V CB -1.398 30.348 31.823 -0.127 0.000 0.654 250 V HN 0.607 nan 8.190 nan 0.000 0.451 251 A N -0.154 122.686 122.820 0.034 0.000 1.969 251 A HA -0.226 3.841 4.320 -0.422 0.000 0.218 251 A C 2.189 179.794 177.584 0.035 0.000 1.169 251 A CA 1.879 53.946 52.037 0.049 0.000 0.635 251 A CB -0.434 18.615 19.000 0.081 0.000 0.810 251 A HN 0.552 nan 8.150 nan 0.000 0.445 252 E N -0.013 120.191 120.200 0.006 0.000 2.072 252 E HA -0.110 3.987 4.350 -0.422 0.000 0.191 252 E C 1.801 178.384 176.600 -0.028 0.000 0.985 252 E CA 1.521 57.899 56.400 -0.037 0.000 0.801 252 E CB -0.363 29.193 29.700 -0.240 0.000 0.750 252 E HN 0.246 nan 8.360 nan 0.000 0.452 253 V N 1.338 121.247 119.914 -0.008 0.000 2.295 253 V HA -0.211 3.656 4.120 -0.422 0.000 0.246 253 V C 2.278 178.390 176.094 0.031 0.000 1.049 253 V CA 2.030 64.354 62.300 0.039 0.000 1.024 253 V CB -0.533 31.380 31.823 0.151 0.000 0.648 253 V HN 0.280 nan 8.190 nan 0.000 0.447 254 E N 0.127 120.339 120.200 0.021 0.000 2.085 254 E HA -0.245 3.851 4.350 -0.422 0.000 0.194 254 E C 2.143 178.749 176.600 0.011 0.000 0.994 254 E CA 1.315 57.720 56.400 0.009 0.000 0.801 254 E CB -0.177 29.526 29.700 0.005 0.000 0.743 254 E HN 0.615 nan 8.360 nan 0.000 0.453 255 E N 0.478 120.689 120.200 0.018 0.000 2.482 255 E HA 0.023 4.120 4.350 -0.422 0.000 0.196 255 E C -0.071 176.541 176.600 0.020 0.000 1.047 255 E CA -0.003 56.409 56.400 0.021 0.000 0.869 255 E CB 0.213 29.933 29.700 0.033 0.000 0.836 255 E HN -0.080 nan 8.360 nan 0.000 0.520 256 S N 2.969 118.679 115.700 0.016 0.000 2.488 256 S HA 0.145 4.362 4.470 -0.422 0.000 0.278 256 S C -2.047 172.560 174.600 0.012 0.000 1.259 256 S CA -1.134 57.076 58.200 0.017 0.000 1.061 256 S CB 0.443 63.652 63.200 0.015 0.000 0.910 256 S HN 0.138 nan 8.310 nan 0.000 0.491 257 P HA 0.187 nan 4.420 nan 0.000 0.274 257 P C -0.442 176.859 177.300 0.003 0.000 1.231 257 P CA -0.356 62.748 63.100 0.007 0.000 0.790 257 P CB 0.506 32.212 31.700 0.010 0.000 0.951 258 E N 0.082 120.278 120.200 -0.007 0.000 2.316 258 E HA 0.225 4.321 4.350 -0.422 0.000 0.275 258 E C 1.068 177.659 176.600 -0.015 0.000 1.029 258 E CA 0.095 56.486 56.400 -0.013 0.000 0.871 258 E CB 0.433 30.119 29.700 -0.023 0.000 1.022 258 E HN 0.664 nan 8.360 nan 0.000 0.418 259 T N -1.452 113.093 114.554 -0.015 0.000 3.084 259 T HA 0.516 4.613 4.350 -0.422 0.000 0.270 259 T C 0.520 175.196 174.700 -0.040 0.000 1.008 259 T CA 0.174 62.264 62.100 -0.015 0.000 0.900 259 T CB 0.655 69.528 68.868 0.008 0.000 1.084 259 T HN 0.472 nan 8.240 nan 0.000 0.538 260 A N 0.610 123.394 122.820 -0.059 0.000 2.269 260 A HA 0.939 5.005 4.320 -0.422 0.000 0.327 260 A C 1.714 179.219 177.584 -0.133 0.000 1.112 260 A CA -0.259 51.720 52.037 -0.098 0.000 0.865 260 A CB 0.550 19.495 19.000 -0.090 0.000 1.227 260 A HN 0.394 nan 8.150 nan 0.000 0.498 261 A N -0.314 122.383 122.820 -0.204 0.000 1.930 261 A HA 0.103 4.170 4.320 -0.422 0.000 0.217 261 A C 0.737 178.004 177.584 -0.528 0.000 1.175 261 A CA 1.531 53.346 52.037 -0.369 0.000 0.627 261 A CB -0.587 18.141 19.000 -0.454 0.000 0.815 261 A HN 0.865 nan 8.150 nan 0.000 0.443 262 H N -1.160 117.870 119.070 -0.067 0.000 2.600 262 H HA 0.431 4.972 4.556 -0.025 0.000 0.357 262 H C -2.716 172.574 175.328 -0.063 0.000 1.106 262 H CA -2.198 53.814 56.048 -0.060 0.000 1.193 262 H CB 1.129 30.854 29.762 -0.061 0.000 1.594 262 H HN 0.069 nan 8.280 nan 0.000 0.526 263 P HA 0.055 nan 4.420 nan 0.000 0.262 263 P C 0.189 177.483 177.300 -0.010 0.000 1.199 263 P CA 0.157 63.257 63.100 0.000 0.000 0.763 263 P CB 0.611 32.303 31.700 -0.012 0.000 0.790 264 G N 4.317 113.103 108.800 -0.024 0.000 2.552 264 G HA2 0.642 4.349 3.960 -0.422 0.000 0.324 264 G HA3 0.642 4.349 3.960 -0.422 0.000 0.324 264 G C -2.776 172.098 174.900 -0.043 0.000 1.217 264 G CA -1.573 43.510 45.100 -0.028 0.000 0.989 264 G HN 0.275 nan 8.290 nan 0.000 0.490 265 P HA 0.365 nan 4.420 nan 0.000 0.276 265 P C -0.447 176.835 177.300 -0.029 0.000 1.244 265 P CA -0.469 62.603 63.100 -0.045 0.000 0.801 265 P CB 1.157 32.877 31.700 0.033 0.000 1.006 266 I N 1.023 121.580 120.570 -0.022 0.000 2.312 266 I HA 0.136 4.052 4.170 -0.422 0.000 0.291 266 I C 0.016 176.207 176.117 0.124 0.000 1.031 266 I CA -0.870 60.470 61.300 0.067 0.000 1.293 266 I CB 0.976 39.063 38.000 0.146 0.000 1.403 266 I HN -0.034 nan 8.210 nan 0.000 0.484 267 V N 8.039 127.990 119.914 0.061 0.000 2.470 267 V HA 0.141 4.007 4.120 -0.422 0.000 0.276 267 V C 0.233 176.388 176.094 0.102 0.000 1.040 267 V CA -0.205 62.129 62.300 0.057 0.000 1.008 267 V CB 1.172 32.975 31.823 -0.034 0.000 0.990 267 V HN 0.395 nan 8.190 nan 0.000 0.477 268 V N 6.072 126.049 119.914 0.105 0.000 2.495 268 V HA 0.632 4.499 4.120 -0.422 0.000 0.298 268 V C -0.443 175.690 176.094 0.065 0.000 1.031 268 V CA -0.640 61.671 62.300 0.019 0.000 0.871 268 V CB 1.668 33.508 31.823 0.028 0.000 0.988 268 V HN 1.164 nan 8.190 nan 0.000 0.432 269 H N 1.505 120.519 119.070 -0.094 0.000 3.016 269 H HA 0.753 5.055 4.556 -0.423 0.000 0.362 269 H C 0.111 175.367 175.328 -0.119 0.000 1.233 269 H CA -0.152 55.843 56.048 -0.089 0.000 1.124 269 H CB 1.577 31.292 29.762 -0.078 0.000 1.850 269 H HN 0.625 nan 8.280 nan 0.000 0.549 270 C N -0.323 118.939 119.300 -0.064 0.000 3.120 270 C HA 0.609 4.816 4.460 -0.422 0.000 0.222 270 C C 1.560 176.579 174.990 0.048 0.000 2.428 270 C CA 0.850 59.798 59.018 -0.116 0.000 1.422 270 C CB 0.837 28.456 27.740 -0.202 0.000 1.236 270 C HN 0.785 nan 8.230 nan 0.000 0.746 271 S N -0.442 115.296 115.700 0.064 0.000 3.718 271 S HA 0.432 4.648 4.470 -0.422 0.000 0.238 271 S C 1.572 176.291 174.600 0.197 0.000 1.136 271 S CA 1.154 59.432 58.200 0.131 0.000 0.950 271 S CB -0.543 62.735 63.200 0.130 0.000 1.096 271 S HN 0.954 nan 8.310 nan 0.000 0.467 272 A N 0.357 123.257 122.820 0.133 0.000 2.063 272 A HA 0.598 4.665 4.320 -0.422 0.000 0.211 272 A C 1.603 179.227 177.584 0.067 0.000 1.177 272 A CA 1.138 53.242 52.037 0.112 0.000 0.759 272 A CB -0.598 18.317 19.000 -0.142 0.000 0.857 272 A HN 1.622 nan 8.150 nan 0.000 0.468 273 G N -0.394 108.420 108.800 0.023 0.000 2.132 273 G HA2 -0.251 3.456 3.960 -0.422 0.000 0.228 273 G HA3 -0.251 3.456 3.960 -0.422 0.000 0.228 273 G C 0.636 175.534 174.900 -0.004 0.000 1.000 273 G CA 0.738 45.845 45.100 0.012 0.000 0.693 273 G HN 1.268 nan 8.290 nan 0.000 0.515 274 I N -4.385 116.175 120.570 -0.017 0.000 4.398 274 I HA 0.501 4.418 4.170 -0.422 0.000 0.310 274 I C 1.952 178.059 176.117 -0.017 0.000 1.232 274 I CA 0.828 62.124 61.300 -0.006 0.000 1.312 274 I CB -0.300 37.721 38.000 0.036 0.000 1.347 274 I HN 0.064 nan 8.210 nan 0.000 0.454 275 G N 1.749 110.521 108.800 -0.046 0.000 2.624 275 G HA2 0.011 3.718 3.960 -0.422 0.000 0.216 275 G HA3 0.011 3.718 3.960 -0.422 0.000 0.216 275 G C 1.630 176.446 174.900 -0.140 0.000 1.274 275 G CA 0.368 45.438 45.100 -0.050 0.000 0.856 275 G HN 0.170 nan 8.290 nan 0.000 0.555 276 R N -0.132 120.159 120.500 -0.348 0.000 2.115 276 R HA 0.008 4.094 4.340 -0.422 0.000 0.230 276 R C 2.817 178.797 176.300 -0.533 0.000 1.111 276 R CA 1.524 57.145 56.100 -0.798 0.000 0.976 276 R CB -0.520 29.047 30.300 -1.221 0.000 0.870 276 R HN 0.295 nan 8.270 nan 0.000 0.445 277 T N -0.129 114.252 114.554 -0.288 0.000 2.746 277 T HA -0.112 3.984 4.350 -0.422 0.000 0.267 277 T C 1.904 176.575 174.700 -0.049 0.000 1.039 277 T CA 1.524 63.541 62.100 -0.138 0.000 1.142 277 T CB -0.412 68.404 68.868 -0.086 0.000 0.866 277 T HN 0.532 nan 8.240 nan 0.000 0.444 278 G N 0.067 108.841 108.800 -0.042 0.000 2.422 278 G HA2 -0.190 3.516 3.960 -0.422 0.000 0.218 278 G HA3 -0.190 3.516 3.960 -0.422 0.000 0.218 278 G C 1.840 176.763 174.900 0.039 0.000 1.140 278 G CA 0.931 46.031 45.100 0.000 0.000 0.775 278 G HN 0.539 nan 8.290 nan 0.000 0.545 279 C N -0.284 119.075 119.300 0.098 0.000 2.466 279 C HA 0.106 4.313 4.460 -0.422 0.000 0.278 279 C C 2.379 177.491 174.990 0.203 0.000 1.288 279 C CA 0.494 59.649 59.018 0.229 0.000 1.722 279 C CB -1.157 26.894 27.740 0.519 0.000 2.017 279 C HN 0.469 nan 8.230 nan 0.000 0.488 280 F N 1.937 121.924 119.950 0.061 0.000 2.102 280 F HA -0.085 4.188 4.527 -0.425 0.000 0.298 280 F C 2.080 177.791 175.800 -0.149 0.000 1.105 280 F CA 1.602 59.600 58.000 -0.003 0.000 1.239 280 F CB -0.446 38.508 39.000 -0.077 0.000 0.991 280 F HN 0.142 nan 8.300 nan 0.000 0.474 281 I N 0.249 120.643 120.570 -0.294 0.000 2.315 281 I HA -0.264 3.652 4.170 -0.422 0.000 0.248 281 I C 2.633 178.486 176.117 -0.440 0.000 1.117 281 I CA 1.149 62.102 61.300 -0.579 0.000 1.404 281 I CB -0.902 36.788 38.000 -0.517 0.000 1.071 281 I HN 0.256 nan 8.210 nan 0.000 0.419 282 A N 0.322 122.997 122.820 -0.242 0.000 1.929 282 A HA -0.143 3.924 4.320 -0.422 0.000 0.216 282 A C 2.366 179.820 177.584 -0.216 0.000 1.176 282 A CA 2.029 53.967 52.037 -0.165 0.000 0.628 282 A CB -0.915 18.048 19.000 -0.061 0.000 0.816 282 A HN 0.357 nan 8.150 nan 0.000 0.444 283 T N -0.510 113.888 114.554 -0.259 0.000 2.708 283 T HA -0.141 3.955 4.350 -0.422 0.000 0.266 283 T C 2.170 176.623 174.700 -0.412 0.000 1.037 283 T CA 1.321 63.231 62.100 -0.315 0.000 1.146 283 T CB -0.241 68.452 68.868 -0.293 0.000 0.865 283 T HN 0.325 nan 8.240 nan 0.000 0.435 284 R N 0.907 121.094 120.500 -0.521 0.000 2.070 284 R HA 0.032 4.119 4.340 -0.422 0.000 0.233 284 R C 2.431 178.568 176.300 -0.271 0.000 1.137 284 R CA 1.354 57.176 56.100 -0.464 0.000 0.945 284 R CB -0.868 29.105 30.300 -0.546 0.000 0.845 284 R HN 0.451 nan 8.270 nan 0.000 0.430 285 I N -0.331 120.127 120.570 -0.186 0.000 2.226 285 I HA -0.193 3.724 4.170 -0.422 0.000 0.245 285 I C 2.447 178.533 176.117 -0.052 0.000 1.100 285 I CA 1.485 62.768 61.300 -0.029 0.000 1.374 285 I CB -0.659 37.351 38.000 0.016 0.000 1.057 285 I HN 0.292 nan 8.210 nan 0.000 0.413 286 G N 0.011 108.721 108.800 -0.149 0.000 2.418 286 G HA2 -0.228 3.479 3.960 -0.422 0.000 0.217 286 G HA3 -0.228 3.479 3.960 -0.422 0.000 0.217 286 G C 1.698 176.475 174.900 -0.205 0.000 1.158 286 G CA 0.926 45.930 45.100 -0.159 0.000 0.771 286 G HN 0.413 nan 8.290 nan 0.000 0.545 287 C N 0.169 119.239 119.300 -0.383 0.000 2.425 287 C HA -0.046 4.161 4.460 -0.422 0.000 0.277 287 C C 2.955 177.770 174.990 -0.292 0.000 1.280 287 C CA 1.029 59.664 59.018 -0.639 0.000 1.744 287 C CB -0.918 26.134 27.740 -1.145 0.000 1.989 287 C HN 0.529 nan 8.230 nan 0.000 0.491 288 Q N 0.030 119.686 119.800 -0.240 0.000 2.119 288 Q HA -0.193 3.894 4.340 -0.422 0.000 0.201 288 Q C 2.334 178.201 176.000 -0.221 0.000 0.972 288 Q CA 1.254 56.884 55.803 -0.289 0.000 0.847 288 Q CB -0.179 28.311 28.738 -0.413 0.000 0.903 288 Q HN 0.728 nan 8.270 nan 0.000 0.433 289 Q N 0.280 120.109 119.800 0.048 0.000 2.084 289 Q HA -0.130 3.957 4.340 -0.422 0.000 0.202 289 Q C 2.129 178.183 176.000 0.091 0.000 0.978 289 Q CA 1.013 56.934 55.803 0.197 0.000 0.844 289 Q CB -0.042 28.793 28.738 0.161 0.000 0.898 289 Q HN 0.382 nan 8.270 nan 0.000 0.426 290 L N 0.526 121.785 121.223 0.060 0.000 2.093 290 L HA -0.171 3.916 4.340 -0.422 0.000 0.208 290 L C 2.522 179.447 176.870 0.091 0.000 1.085 290 L CA 1.091 55.985 54.840 0.089 0.000 0.755 290 L CB -0.289 41.861 42.059 0.150 0.000 0.904 290 L HN 0.138 nan 8.230 nan 0.000 0.435 291 K N 0.135 120.596 120.400 0.102 0.000 2.062 291 K HA -0.123 3.944 4.320 -0.422 0.000 0.205 291 K C 2.106 178.709 176.600 0.005 0.000 1.051 291 K CA 1.244 57.566 56.287 0.058 0.000 0.941 291 K CB -0.003 32.538 32.500 0.069 0.000 0.719 291 K HN 0.254 nan 8.250 nan 0.000 0.440 292 A N 0.958 123.766 122.820 -0.020 0.000 1.903 292 A HA -0.026 4.041 4.320 -0.422 0.000 0.213 292 A C 1.922 179.537 177.584 0.051 0.000 1.185 292 A CA 0.938 52.973 52.037 -0.004 0.000 0.628 292 A CB -0.125 18.849 19.000 -0.044 0.000 0.830 292 A HN 0.264 nan 8.150 nan 0.000 0.446 293 R N -2.521 118.025 120.500 0.078 0.000 2.167 293 R HA 0.325 4.412 4.340 -0.422 0.000 0.201 293 R C 1.328 177.659 176.300 0.052 0.000 1.024 293 R CA 0.671 56.815 56.100 0.074 0.000 1.053 293 R CB 0.149 30.505 30.300 0.094 0.000 0.987 293 R HN 0.674 nan 8.270 nan 0.000 0.493 294 G N 1.659 110.490 108.800 0.051 0.000 2.176 294 G HA2 -0.251 3.456 3.960 -0.422 0.000 0.232 294 G HA3 -0.251 3.456 3.960 -0.422 0.000 0.232 294 G C -0.226 174.704 174.900 0.050 0.000 0.986 294 G CA 0.275 45.401 45.100 0.045 0.000 0.643 294 G HN 0.466 nan 8.290 nan 0.000 0.522 295 E N -1.374 118.856 120.200 0.051 0.000 2.393 295 E HA 0.775 4.872 4.350 -0.422 0.000 0.273 295 E C -1.380 175.242 176.600 0.036 0.000 0.918 295 E CA -1.184 55.243 56.400 0.045 0.000 0.773 295 E CB 2.954 32.683 29.700 0.047 0.000 1.275 295 E HN 0.724 nan 8.360 nan 0.000 0.451 296 V N 1.041 120.962 119.914 0.012 0.000 2.760 296 V HA 0.327 4.194 4.120 -0.422 0.000 0.309 296 V C -1.746 174.334 176.094 -0.024 0.000 1.077 296 V CA -0.588 61.704 62.300 -0.014 0.000 0.910 296 V CB 1.980 33.767 31.823 -0.059 0.000 1.008 296 V HN 0.840 nan 8.190 nan 0.000 0.424 297 D N 5.430 125.821 120.400 -0.016 0.000 2.485 297 D HA 0.357 4.744 4.640 -0.422 0.000 0.256 297 D C 1.040 177.333 176.300 -0.013 0.000 1.141 297 D CA -0.197 53.805 54.000 0.004 0.000 0.942 297 D CB 0.795 41.605 40.800 0.017 0.000 1.003 297 D HN 0.523 nan 8.370 nan 0.000 0.507 298 I N 1.854 122.388 120.570 -0.060 0.000 2.252 298 I HA -0.223 3.694 4.170 -0.422 0.000 0.245 298 I C 2.161 178.324 176.117 0.077 0.000 1.102 298 I CA 0.471 61.709 61.300 -0.103 0.000 1.385 298 I CB -0.068 37.695 38.000 -0.396 0.000 1.064 298 I HN 0.340 nan 8.210 nan 0.000 0.414 299 L N 1.388 122.722 121.223 0.185 0.000 2.042 299 L HA -0.117 3.969 4.340 -0.422 0.000 0.210 299 L C 2.337 179.297 176.870 0.149 0.000 1.076 299 L CA 2.251 57.256 54.840 0.274 0.000 0.749 299 L CB -1.198 41.041 42.059 0.299 0.000 0.893 299 L HN 0.197 nan 8.230 nan 0.000 0.432 300 G N -0.651 108.198 108.800 0.081 0.000 2.432 300 G HA2 -0.213 3.493 3.960 -0.422 0.000 0.219 300 G HA3 -0.213 3.493 3.960 -0.422 0.000 0.219 300 G C 1.611 176.525 174.900 0.024 0.000 1.135 300 G CA 1.070 46.186 45.100 0.027 0.000 0.767 300 G HN 0.483 nan 8.290 nan 0.000 0.550 301 I N 0.226 120.815 120.570 0.031 0.000 2.193 301 I HA -0.127 3.789 4.170 -0.422 0.000 0.240 301 I C 2.764 178.908 176.117 0.046 0.000 1.084 301 I CA 0.474 61.785 61.300 0.019 0.000 1.365 301 I CB -0.297 37.698 38.000 -0.009 0.000 1.064 301 I HN 0.005 nan 8.210 nan 0.000 0.410 302 V N 0.269 120.245 119.914 0.104 0.000 2.332 302 V HA -0.351 3.515 4.120 -0.422 0.000 0.248 302 V C 2.577 178.721 176.094 0.083 0.000 1.055 302 V CA 1.888 64.272 62.300 0.139 0.000 1.038 302 V CB -0.739 31.260 31.823 0.292 0.000 0.651 302 V HN 0.583 nan 8.190 nan 0.000 0.450 303 C N -0.833 118.516 119.300 0.082 0.000 2.425 303 C HA -0.188 4.018 4.460 -0.422 0.000 0.277 303 C C 2.822 177.827 174.990 0.024 0.000 1.280 303 C CA 1.439 60.492 59.018 0.058 0.000 1.744 303 C CB -0.955 26.820 27.740 0.059 0.000 1.989 303 C HN 0.645 nan 8.230 nan 0.000 0.491 304 Q N 0.078 119.887 119.800 0.016 0.000 2.172 304 Q HA -0.075 4.012 4.340 -0.422 0.000 0.200 304 Q C 2.106 178.111 176.000 0.008 0.000 0.964 304 Q CA 1.091 56.896 55.803 0.004 0.000 0.855 304 Q CB -0.043 28.694 28.738 -0.002 0.000 0.918 304 Q HN 0.669 nan 8.270 nan 0.000 0.444 305 L N 0.086 121.315 121.223 0.010 0.000 2.056 305 L HA -0.163 3.923 4.340 -0.422 0.000 0.207 305 L C 2.557 179.416 176.870 -0.018 0.000 1.078 305 L CA 0.873 55.714 54.840 0.002 0.000 0.749 305 L CB -0.409 41.653 42.059 0.004 0.000 0.901 305 L HN 0.143 nan 8.230 nan 0.000 0.433 306 R N 0.242 120.723 120.500 -0.032 0.000 2.152 306 R HA -0.105 3.982 4.340 -0.422 0.000 0.232 306 R C 2.176 178.439 176.300 -0.062 0.000 1.117 306 R CA 1.137 57.190 56.100 -0.078 0.000 0.981 306 R CB -0.618 29.626 30.300 -0.093 0.000 0.870 306 R HN 0.406 nan 8.270 nan 0.000 0.451 307 L N 0.529 121.737 121.223 -0.026 0.000 2.109 307 L HA -0.151 3.936 4.340 -0.422 0.000 0.207 307 L C 1.767 178.635 176.870 -0.003 0.000 1.086 307 L CA 1.154 55.987 54.840 -0.012 0.000 0.760 307 L CB -0.278 41.780 42.059 -0.001 0.000 0.910 307 L HN 0.054 nan 8.230 nan 0.000 0.437 308 D N -0.405 119.998 120.400 0.004 0.000 2.137 308 D HA -0.027 4.359 4.640 -0.422 0.000 0.202 308 D C 0.957 177.261 176.300 0.007 0.000 0.970 308 D CA 0.849 54.862 54.000 0.022 0.000 0.837 308 D CB 0.307 41.135 40.800 0.046 0.000 0.981 308 D HN 0.117 nan 8.370 nan 0.000 0.475 309 R N 0.099 120.587 120.500 -0.019 0.000 2.533 309 R HA 0.466 4.553 4.340 -0.422 0.000 0.288 309 R C -0.477 175.762 176.300 -0.103 0.000 1.039 309 R CA -0.468 55.611 56.100 -0.036 0.000 0.909 309 R CB 1.824 32.112 30.300 -0.021 0.000 1.195 309 R HN -0.048 nan 8.270 nan 0.000 0.438 310 G N 0.903 109.619 108.800 -0.142 0.000 2.365 310 G HA2 0.392 4.099 3.960 -0.422 0.000 0.249 310 G HA3 0.392 4.099 3.960 -0.422 0.000 0.249 310 G C 0.805 175.304 174.900 -0.669 0.000 1.288 310 G CA 0.448 45.315 45.100 -0.389 0.000 0.887 310 G HN 1.029 nan 8.290 nan 0.000 0.524 311 G N 1.668 109.985 108.800 -0.804 0.000 2.132 311 G HA2 -0.227 3.480 3.960 -0.422 0.000 0.228 311 G HA3 -0.227 3.480 3.960 -0.422 0.000 0.228 311 G C 0.475 175.253 174.900 -0.203 0.000 1.000 311 G CA -0.008 44.665 45.100 -0.712 0.000 0.693 311 G HN 0.617 nan 8.290 nan 0.000 0.515 312 M N 0.267 119.784 119.600 -0.138 0.000 2.217 312 M HA 0.425 4.652 4.480 -0.422 0.000 0.352 312 M C 1.224 177.572 176.300 0.081 0.000 1.376 312 M CA 0.223 55.511 55.300 -0.019 0.000 1.107 312 M CB -0.301 32.288 32.600 -0.017 0.000 1.723 312 M HN 0.559 nan 8.290 nan 0.000 0.461 313 I N 2.737 123.384 120.570 0.128 0.000 8.155 313 I HA -0.320 3.596 4.170 -0.422 0.000 0.126 313 I C 0.968 177.292 176.117 0.345 0.000 1.850 313 I CA 0.224 61.670 61.300 0.243 0.000 2.041 313 I CB -0.503 37.719 38.000 0.370 0.000 3.776 313 I HN 0.767 nan 8.210 nan 0.000 0.170 314 Q N 2.496 122.443 119.800 0.244 0.000 2.089 314 Q HA 0.015 4.101 4.340 -0.422 0.000 0.195 314 Q C 1.000 177.197 176.000 0.329 0.000 0.963 314 Q CA 1.727 57.684 55.803 0.256 0.000 0.834 314 Q CB 0.273 29.092 28.738 0.136 0.000 0.906 314 Q HN 0.853 nan 8.270 nan 0.000 0.452 315 T N -3.306 111.311 114.554 0.105 0.000 2.940 315 T HA 0.616 4.713 4.350 -0.422 0.000 0.288 315 T C 0.716 175.076 174.700 -0.566 0.000 1.033 315 T CA -0.318 61.746 62.100 -0.060 0.000 1.033 315 T CB 1.803 70.660 68.868 -0.018 0.000 1.079 315 T HN 0.087 nan 8.240 nan 0.000 0.496 316 A N 0.228 122.733 122.820 -0.526 0.000 2.015 316 A HA -0.013 4.054 4.320 -0.422 0.000 0.219 316 A C 2.167 179.618 177.584 -0.222 0.000 1.163 316 A CA 1.204 52.895 52.037 -0.577 0.000 0.646 316 A CB -0.872 18.027 19.000 -0.168 0.000 0.806 316 A HN 0.980 nan 8.150 nan 0.000 0.448 317 E N -0.248 119.880 120.200 -0.120 0.000 2.077 317 E HA -0.233 3.863 4.350 -0.422 0.000 0.193 317 E C 2.135 178.751 176.600 0.027 0.000 0.989 317 E CA 1.364 57.746 56.400 -0.029 0.000 0.800 317 E CB -0.116 29.569 29.700 -0.025 0.000 0.746 317 E HN 0.770 nan 8.360 nan 0.000 0.452 318 Q N -0.807 118.994 119.800 0.003 0.000 2.170 318 Q HA -0.194 3.892 4.340 -0.422 0.000 0.203 318 Q C 1.865 177.959 176.000 0.158 0.000 0.976 318 Q CA 1.313 57.186 55.803 0.116 0.000 0.858 318 Q CB -0.152 28.655 28.738 0.115 0.000 0.907 318 Q HN 0.343 nan 8.270 nan 0.000 0.433 319 Y N 1.367 121.579 120.300 -0.147 0.000 2.220 319 Y HA -0.269 4.028 4.550 -0.423 0.000 0.291 319 Y C 2.463 178.451 175.900 0.146 0.000 1.129 319 Y CA 1.956 60.028 58.100 -0.046 0.000 1.161 319 Y CB -0.001 38.285 38.460 -0.290 0.000 0.997 319 Y HN 0.121 nan 8.280 nan 0.000 0.522 320 Q N -0.743 119.128 119.800 0.118 0.000 2.172 320 Q HA -0.176 3.911 4.340 -0.422 0.000 0.200 320 Q C 1.919 177.995 176.000 0.126 0.000 0.964 320 Q CA 1.788 57.621 55.803 0.051 0.000 0.855 320 Q CB -1.096 27.653 28.738 0.018 0.000 0.918 320 Q HN 0.455 nan 8.270 nan 0.000 0.444 321 F N 0.187 120.145 119.950 0.013 0.000 2.216 321 F HA -0.077 4.196 4.527 -0.423 0.000 0.300 321 F C 1.601 177.430 175.800 0.047 0.000 1.085 321 F CA 0.953 58.969 58.000 0.025 0.000 1.326 321 F CB -0.184 38.808 39.000 -0.013 0.000 1.027 321 F HN 0.289 nan 8.300 nan 0.000 0.497 322 L N 0.111 121.372 121.223 0.063 0.000 2.046 322 L HA -0.224 3.863 4.340 -0.422 0.000 0.208 322 L C 2.240 178.966 176.870 -0.239 0.000 1.077 322 L CA 2.048 56.825 54.840 -0.104 0.000 0.747 322 L CB -1.067 40.930 42.059 -0.103 0.000 0.896 322 L HN 0.125 nan 8.230 nan 0.000 0.432 323 H N -2.488 116.434 119.070 -0.247 0.000 2.387 323 H HA -0.178 4.125 4.556 -0.422 0.000 0.299 323 H C 2.130 177.341 175.328 -0.195 0.000 1.090 323 H CA 1.829 57.744 56.048 -0.222 0.000 1.332 323 H CB -0.289 29.351 29.762 -0.204 0.000 1.386 323 H HN 0.567 nan 8.280 nan 0.000 0.516 324 H N -0.161 118.801 119.070 -0.180 0.000 2.357 324 H HA -0.089 4.214 4.556 -0.422 0.000 0.301 324 H C 1.841 176.964 175.328 -0.342 0.000 1.082 324 H CA 2.062 57.952 56.048 -0.263 0.000 1.342 324 H CB -0.078 29.492 29.762 -0.319 0.000 1.389 324 H HN 0.218 nan 8.280 nan 0.000 0.511 325 T N 0.830 115.064 114.554 -0.533 0.000 2.777 325 T HA -0.076 4.021 4.350 -0.422 0.000 0.266 325 T C 2.148 176.657 174.700 -0.319 0.000 1.040 325 T CA 1.387 63.185 62.100 -0.503 0.000 1.141 325 T CB -0.217 68.369 68.868 -0.470 0.000 0.868 325 T HN 0.255 nan 8.240 nan 0.000 0.444 326 L N 0.666 121.726 121.223 -0.271 0.000 2.217 326 L HA 0.057 4.144 4.340 -0.422 0.000 0.211 326 L C 2.992 179.792 176.870 -0.117 0.000 1.107 326 L CA 0.748 55.485 54.840 -0.172 0.000 0.783 326 L CB -0.626 41.305 42.059 -0.213 0.000 0.919 326 L HN 0.242 nan 8.230 nan 0.000 0.442 327 A N 0.168 122.871 122.820 -0.195 0.000 1.930 327 A HA -0.191 3.876 4.320 -0.422 0.000 0.217 327 A C 2.197 179.658 177.584 -0.204 0.000 1.175 327 A CA 1.315 53.240 52.037 -0.186 0.000 0.627 327 A CB -0.516 18.362 19.000 -0.203 0.000 0.815 327 A HN 0.304 nan 8.150 nan 0.000 0.443 328 L N -1.683 119.365 121.223 -0.291 0.000 2.056 328 L HA -0.118 3.969 4.340 -0.422 0.000 0.207 328 L C 2.278 179.078 176.870 -0.118 0.000 1.078 328 L CA 2.178 56.875 54.840 -0.238 0.000 0.749 328 L CB -0.841 41.029 42.059 -0.314 0.000 0.901 328 L HN 0.525 nan 8.230 nan 0.000 0.433 329 Y N 0.021 120.203 120.300 -0.197 0.000 2.242 329 Y HA -0.157 4.140 4.550 -0.422 0.000 0.291 329 Y C 2.325 178.155 175.900 -0.118 0.000 1.137 329 Y CA 1.480 59.493 58.100 -0.145 0.000 1.181 329 Y CB -0.424 37.946 38.460 -0.150 0.000 0.989 329 Y HN 0.244 nan 8.280 nan 0.000 0.527 330 A N -0.153 122.606 122.820 -0.101 0.000 1.933 330 A HA -0.068 3.999 4.320 -0.422 0.000 0.218 330 A C 2.396 179.871 177.584 -0.181 0.000 1.175 330 A CA 1.541 53.496 52.037 -0.138 0.000 0.628 330 A CB -1.527 17.434 19.000 -0.066 0.000 0.814 330 A HN 0.553 nan 8.150 nan 0.000 0.444 331 G N -1.478 107.223 108.800 -0.164 0.000 2.572 331 G HA2 -0.041 3.666 3.960 -0.422 0.000 0.216 331 G HA3 -0.041 3.666 3.960 -0.422 0.000 0.216 331 G C 1.430 176.233 174.900 -0.162 0.000 1.133 331 G CA 0.691 45.707 45.100 -0.140 0.000 0.791 331 G HN 0.613 nan 8.290 nan 0.000 0.538 332 Q N -0.654 119.004 119.800 -0.236 0.000 2.384 332 Q HA 0.301 4.387 4.340 -0.422 0.000 0.207 332 Q C 0.586 176.412 176.000 -0.291 0.000 0.904 332 Q CA -0.440 55.220 55.803 -0.237 0.000 0.933 332 Q CB 0.291 28.892 28.738 -0.228 0.000 1.077 332 Q HN 0.354 nan 8.270 nan 0.000 0.522 333 L N 2.335 123.337 121.223 -0.368 0.000 2.499 333 L HA 0.050 4.137 4.340 -0.422 0.000 0.281 333 L C -1.874 174.893 176.870 -0.173 0.000 1.234 333 L CA -1.480 53.170 54.840 -0.317 0.000 0.839 333 L CB -0.173 41.714 42.059 -0.288 0.000 1.104 333 L HN -0.032 nan 8.230 nan 0.000 0.500 334 P HA -0.030 nan 4.420 nan 0.000 0.267 334 P C 0.244 177.505 177.300 -0.066 0.000 1.200 334 P CA -0.020 63.032 63.100 -0.081 0.000 0.772 334 P CB 0.575 32.238 31.700 -0.062 0.000 0.855 335 E N 1.177 121.347 120.200 -0.051 0.000 2.107 335 E HA -0.103 3.994 4.350 -0.422 0.000 0.191 335 E C 0.156 176.739 176.600 -0.028 0.000 0.982 335 E CA 0.915 57.292 56.400 -0.038 0.000 0.809 335 E CB 0.399 30.080 29.700 -0.032 0.000 0.756 335 E HN 0.560 nan 8.360 nan 0.000 0.459 336 E N 0.000 120.185 120.200 -0.026 0.000 2.725 336 E HA 0.000 4.097 4.350 -0.422 0.000 0.291 336 E CA 0.000 56.382 56.400 -0.029 0.000 0.976 336 E CB 0.000 29.684 29.700 -0.026 0.000 0.812 336 E HN 0.000 nan 8.360 nan 0.000 0.440