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 2paf_1_B DATA FIRST_RESID 62 DATA SEQUENCE LLIGVATSSL ALHAPSQIVA AIKSRADQLG ASVVVSMVER SGVEACKAAV DATA SEQUENCE HNLLAQRVSG LIINYPLDDQ DAIAVEAACT NVPALFLDVS DQTPINSIIF DATA SEQUENCE SHEDGTRLGV EHLVALGHQQ IALLAGPLSS VSARLRLAGW HKYLTRNQIQ DATA SEQUENCE PIAEREGDWS AMSGFQQTMQ MLNEGIVPTA MLVANDQMAL GAMRAITESG DATA SEQUENCE LRVGADISVV GYDDTEDSSC YIPPLTTIKQ DFRLLGQTSV DRLLQLSQGQ DATA SEQUENCE AVKGNQLLPV SLVKRKTTL 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 62 L HA 0.000 nan 4.340 nan 0.000 0.249 62 L C 0.000 176.864 176.870 -0.010 0.000 1.165 62 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 62 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 63 L N 1.648 122.864 121.223 -0.011 0.000 2.325 63 L HA 0.595 4.935 4.340 -0.000 0.000 0.281 63 L C -0.855 176.005 176.870 -0.018 0.000 1.004 63 L CA -0.213 54.619 54.840 -0.013 0.000 0.823 63 L CB 1.489 43.541 42.059 -0.012 0.000 1.236 63 L HN 0.159 nan 8.230 nan 0.000 0.415 64 I N 4.326 124.883 120.570 -0.020 0.000 2.378 64 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 64 I C 0.590 176.688 176.117 -0.032 0.000 0.992 64 I CA -0.553 60.730 61.300 -0.028 0.000 1.154 64 I CB 1.703 39.688 38.000 -0.026 0.000 1.315 64 I HN 0.639 nan 8.210 nan 0.000 0.448 65 G N 5.590 114.364 108.800 -0.043 0.000 2.322 65 G HA2 0.557 4.516 3.960 -0.000 0.000 0.309 65 G HA3 0.557 4.516 3.960 -0.000 0.000 0.309 65 G C -0.661 174.202 174.900 -0.062 0.000 1.121 65 G CA -0.307 44.763 45.100 -0.049 0.000 0.886 65 G HN 0.376 nan 8.290 nan 0.000 0.447 66 V N 1.914 121.796 119.914 -0.053 0.000 2.350 66 V HA 0.623 4.742 4.120 -0.000 0.000 0.285 66 V C 0.485 176.547 176.094 -0.054 0.000 1.014 66 V CA -1.090 61.176 62.300 -0.056 0.000 0.831 66 V CB 1.004 32.805 31.823 -0.036 0.000 1.000 66 V HN 0.997 nan 8.190 nan 0.000 0.433 67 A N 3.384 126.158 122.820 -0.076 0.000 2.276 67 A HA 0.733 5.053 4.320 -0.000 0.000 0.300 67 A C 0.245 177.817 177.584 -0.020 0.000 1.235 67 A CA -0.217 51.775 52.037 -0.074 0.000 0.867 67 A CB 0.772 19.693 19.000 -0.131 0.000 1.137 67 A HN 0.850 nan 8.150 nan 0.000 0.527 68 T N 1.715 116.281 114.554 0.020 0.000 3.011 68 T HA 0.484 4.834 4.350 -0.000 0.000 0.303 68 T C 0.087 174.873 174.700 0.142 0.000 0.997 68 T CA 0.053 62.202 62.100 0.081 0.000 1.007 68 T CB 0.361 69.249 68.868 0.035 0.000 1.017 68 T HN 1.457 nan 8.240 nan 0.000 0.443 69 S N 4.459 120.316 115.700 0.261 0.000 2.643 69 S HA 0.093 4.563 4.470 -0.000 0.000 0.310 69 S C 0.726 175.391 174.600 0.109 0.000 1.253 69 S CA -0.100 58.246 58.200 0.243 0.000 1.047 69 S CB 0.065 63.292 63.200 0.046 0.000 0.767 69 S HN 1.107 nan 8.310 nan 0.000 0.498 70 S N 1.737 117.506 115.700 0.115 0.000 3.116 70 S HA -0.103 4.367 4.470 -0.000 0.000 0.373 70 S C 0.864 175.490 174.600 0.043 0.000 1.193 70 S CA -0.357 57.887 58.200 0.074 0.000 0.972 70 S CB -0.396 62.851 63.200 0.079 0.000 0.671 70 S HN 0.657 nan 8.310 nan 0.000 0.488 71 L N 5.379 126.623 121.223 0.035 0.000 2.627 71 L HA 0.183 4.523 4.340 -0.000 0.000 0.233 71 L C 2.068 178.958 176.870 0.034 0.000 1.144 71 L CA 1.130 55.982 54.840 0.020 0.000 0.892 71 L CB -1.108 40.957 42.059 0.010 0.000 1.039 71 L HN 0.839 nan 8.230 nan 0.000 0.442 72 A N -0.023 122.827 122.820 0.050 0.000 1.849 72 A HA -0.123 4.197 4.320 -0.000 0.000 0.217 72 A C 1.167 178.825 177.584 0.124 0.000 1.202 72 A CA 0.878 52.961 52.037 0.076 0.000 0.629 72 A CB -0.927 18.115 19.000 0.070 0.000 0.834 72 A HN 0.276 nan 8.150 nan 0.000 0.447 73 L N -0.322 120.944 121.223 0.072 0.000 2.543 73 L HA 0.024 4.364 4.340 -0.000 0.000 0.285 73 L C 1.389 178.326 176.870 0.111 0.000 1.236 73 L CA -0.411 54.449 54.840 0.034 0.000 0.871 73 L CB -0.167 41.843 42.059 -0.081 0.000 1.121 73 L HN 0.377 nan 8.230 nan 0.000 0.501 74 H N 2.342 121.363 119.070 -0.081 0.000 2.389 74 H HA -0.081 4.475 4.556 -0.001 0.000 0.299 74 H C 1.971 177.171 175.328 -0.215 0.000 1.081 74 H CA 1.266 57.244 56.048 -0.116 0.000 1.345 74 H CB -0.232 29.478 29.762 -0.087 0.000 1.393 74 H HN 0.825 nan 8.280 nan 0.000 0.520 75 A N 1.273 124.014 122.820 -0.131 0.000 1.851 75 A HA -0.108 4.212 4.320 -0.000 0.000 0.216 75 A C -0.080 177.365 177.584 -0.232 0.000 1.195 75 A CA 1.792 53.644 52.037 -0.308 0.000 0.622 75 A CB -1.346 17.500 19.000 -0.257 0.000 0.831 75 A HN 0.358 nan 8.150 nan 0.000 0.444 76 P HA 0.004 nan 4.420 nan 0.000 0.227 76 P C 1.564 178.826 177.300 -0.062 0.000 1.161 76 P CA 1.305 64.361 63.100 -0.075 0.000 0.788 76 P CB 0.000 31.667 31.700 -0.056 0.000 0.822 77 S N -0.736 114.923 115.700 -0.069 0.000 2.442 77 S HA -0.215 4.255 4.470 -0.000 0.000 0.236 77 S C 2.007 176.552 174.600 -0.092 0.000 1.007 77 S CA 1.244 59.407 58.200 -0.062 0.000 0.965 77 S CB -0.540 62.629 63.200 -0.051 0.000 0.773 77 S HN 0.136 nan 8.310 nan 0.000 0.504 78 Q N -0.409 119.300 119.800 -0.152 0.000 2.204 78 Q HA 0.095 4.434 4.340 -0.000 0.000 0.198 78 Q C 1.859 177.804 176.000 -0.091 0.000 0.946 78 Q CA 0.697 56.388 55.803 -0.186 0.000 0.859 78 Q CB 0.011 28.499 28.738 -0.416 0.000 0.946 78 Q HN 0.466 nan 8.270 nan 0.000 0.474 79 I N 0.318 120.857 120.570 -0.052 0.000 2.208 79 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 79 I C 2.240 178.379 176.117 0.036 0.000 1.097 79 I CA 1.087 62.427 61.300 0.066 0.000 1.363 79 I CB -1.252 36.805 38.000 0.094 0.000 1.051 79 I HN 0.108 nan 8.210 nan 0.000 0.413 80 V N 1.338 121.253 119.914 0.002 0.000 2.307 80 V HA -0.238 3.882 4.120 -0.000 0.000 0.245 80 V C 2.851 178.942 176.094 -0.004 0.000 1.045 80 V CA 1.766 64.064 62.300 -0.003 0.000 1.024 80 V CB -1.048 30.767 31.823 -0.013 0.000 0.651 80 V HN 0.464 nan 8.190 nan 0.000 0.449 81 A N -0.164 122.647 122.820 -0.014 0.000 1.908 81 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 81 A C 2.334 179.921 177.584 0.005 0.000 1.181 81 A CA 2.396 54.425 52.037 -0.014 0.000 0.627 81 A CB -0.665 18.317 19.000 -0.030 0.000 0.818 81 A HN 0.598 nan 8.150 nan 0.000 0.445 82 A N -0.750 122.084 122.820 0.023 0.000 1.975 82 A HA 0.171 4.490 4.320 -0.000 0.000 0.215 82 A C 2.070 179.677 177.584 0.039 0.000 1.170 82 A CA 0.934 52.999 52.037 0.046 0.000 0.656 82 A CB -0.430 18.627 19.000 0.096 0.000 0.821 82 A HN 0.444 nan 8.150 nan 0.000 0.449 83 I N -0.296 120.293 120.570 0.032 0.000 2.208 83 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 83 I C 2.643 178.766 176.117 0.009 0.000 1.097 83 I CA 1.532 62.843 61.300 0.019 0.000 1.363 83 I CB -0.142 37.864 38.000 0.010 0.000 1.051 83 I HN 0.282 nan 8.210 nan 0.000 0.413 84 K N 0.490 120.893 120.400 0.005 0.000 2.009 84 K HA -0.218 4.101 4.320 -0.000 0.000 0.210 84 K C 2.237 178.839 176.600 0.004 0.000 1.049 84 K CA 1.899 58.187 56.287 0.001 0.000 0.929 84 K CB -0.374 32.125 32.500 -0.003 0.000 0.714 84 K HN 0.124 nan 8.250 nan 0.000 0.440 85 S N 0.273 115.978 115.700 0.008 0.000 2.465 85 S HA -0.146 4.323 4.470 -0.000 0.000 0.241 85 S C 1.831 176.436 174.600 0.009 0.000 1.000 85 S CA 1.376 59.581 58.200 0.009 0.000 0.964 85 S CB -0.075 63.133 63.200 0.013 0.000 0.763 85 S HN 0.296 nan 8.310 nan 0.000 0.512 86 R N 0.638 121.144 120.500 0.010 0.000 2.175 86 R HA 0.418 4.758 4.340 -0.000 0.000 0.202 86 R C 2.057 178.359 176.300 0.003 0.000 1.018 86 R CA 1.219 57.324 56.100 0.008 0.000 1.029 86 R CB -0.932 29.374 30.300 0.011 0.000 0.959 86 R HN 0.221 nan 8.270 nan 0.000 0.480 87 A N 0.595 123.416 122.820 0.001 0.000 1.969 87 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 87 A C 1.484 179.066 177.584 -0.002 0.000 1.169 87 A CA 1.708 53.744 52.037 -0.002 0.000 0.635 87 A CB -0.521 18.476 19.000 -0.005 0.000 0.810 87 A HN 0.348 nan 8.150 nan 0.000 0.445 88 D N -0.632 119.767 120.400 -0.001 0.000 2.117 88 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 88 D C 1.924 178.224 176.300 -0.000 0.000 0.987 88 D CA 1.309 55.308 54.000 -0.001 0.000 0.829 88 D CB -0.348 40.451 40.800 -0.000 0.000 0.961 88 D HN 0.605 nan 8.370 nan 0.000 0.460 89 Q N -0.471 119.329 119.800 0.001 0.000 2.561 89 Q HA -0.070 4.269 4.340 -0.000 0.000 0.217 89 Q C 0.237 176.237 176.000 0.000 0.000 0.980 89 Q CA 0.644 56.448 55.803 0.002 0.000 0.927 89 Q CB 0.015 28.755 28.738 0.003 0.000 0.980 89 Q HN 0.325 nan 8.270 nan 0.000 0.525 90 L N -6.510 114.712 121.223 -0.001 0.000 3.293 90 L HA 0.537 4.877 4.340 -0.000 0.000 0.345 90 L C 0.457 177.325 176.870 -0.002 0.000 1.311 90 L CA -0.059 54.780 54.840 -0.001 0.000 0.846 90 L CB 0.286 42.344 42.059 -0.001 0.000 1.293 90 L HN -0.064 nan 8.230 nan 0.000 0.601 91 G N -0.045 108.753 108.800 -0.002 0.000 2.233 91 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.270 91 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.270 91 G C 0.479 175.376 174.900 -0.004 0.000 1.011 91 G CA 0.579 45.677 45.100 -0.003 0.000 0.762 91 G HN 1.125 nan 8.290 nan 0.000 0.511 92 A N -0.819 121.998 122.820 -0.005 0.000 2.257 92 A HA 0.851 5.171 4.320 -0.000 0.000 0.289 92 A C 0.670 178.250 177.584 -0.007 0.000 1.095 92 A CA 0.694 52.727 52.037 -0.006 0.000 0.836 92 A CB 1.216 20.211 19.000 -0.007 0.000 1.111 92 A HN 1.433 nan 8.150 nan 0.000 0.497 93 S N -0.731 114.964 115.700 -0.008 0.000 2.502 93 S HA 0.581 5.051 4.470 -0.000 0.000 0.304 93 S C -0.928 173.665 174.600 -0.011 0.000 1.097 93 S CA -0.512 57.682 58.200 -0.009 0.000 1.045 93 S CB 0.829 64.024 63.200 -0.008 0.000 1.019 93 S HN 0.732 nan 8.310 nan 0.000 0.481 94 V N 4.856 124.763 119.914 -0.011 0.000 2.483 94 V HA 0.625 4.745 4.120 -0.000 0.000 0.295 94 V C -0.552 175.533 176.094 -0.014 0.000 1.035 94 V CA -0.655 61.637 62.300 -0.014 0.000 0.896 94 V CB 1.672 33.487 31.823 -0.013 0.000 0.986 94 V HN 0.695 nan 8.190 nan 0.000 0.447 95 V N 5.031 124.934 119.914 -0.018 0.000 2.443 95 V HA 0.401 4.521 4.120 -0.000 0.000 0.293 95 V C -0.201 175.880 176.094 -0.021 0.000 1.021 95 V CA -0.588 61.702 62.300 -0.017 0.000 0.848 95 V CB 1.892 33.705 31.823 -0.017 0.000 0.998 95 V HN 0.611 nan 8.190 nan 0.000 0.424 96 V N 3.827 123.730 119.914 -0.018 0.000 2.509 96 V HA 0.512 4.631 4.120 -0.000 0.000 0.284 96 V C 0.349 176.431 176.094 -0.020 0.000 1.047 96 V CA 0.147 62.435 62.300 -0.020 0.000 0.952 96 V CB 1.974 33.788 31.823 -0.015 0.000 0.988 96 V HN 0.870 nan 8.190 nan 0.000 0.469 97 S N 6.378 122.063 115.700 -0.026 0.000 2.502 97 S HA 0.715 5.184 4.470 -0.000 0.000 0.304 97 S C -0.472 174.113 174.600 -0.025 0.000 1.097 97 S CA -0.801 57.384 58.200 -0.026 0.000 1.045 97 S CB 0.998 64.177 63.200 -0.036 0.000 1.019 97 S HN 0.746 nan 8.310 nan 0.000 0.481 98 M N 3.966 123.559 119.600 -0.013 0.000 2.598 98 M HA 0.691 5.170 4.480 -0.000 0.000 0.317 98 M C -1.243 175.053 176.300 -0.006 0.000 1.201 98 M CA -0.653 54.648 55.300 0.002 0.000 0.971 98 M CB 1.150 33.763 32.600 0.020 0.000 1.657 98 M HN 0.288 nan 8.290 nan 0.000 0.470 99 V N 2.843 122.765 119.914 0.012 0.000 2.743 99 V HA 0.084 4.203 4.120 -0.000 0.000 0.301 99 V C 1.341 177.466 176.094 0.052 0.000 1.057 99 V CA -0.043 62.244 62.300 -0.021 0.000 1.006 99 V CB 1.158 32.905 31.823 -0.127 0.000 1.024 99 V HN 1.089 nan 8.190 nan 0.000 0.473 100 E N 4.160 124.379 120.200 0.032 0.000 2.019 100 E HA -0.209 4.141 4.350 -0.000 0.000 0.208 100 E C 1.311 177.964 176.600 0.089 0.000 1.030 100 E CA 1.883 58.314 56.400 0.053 0.000 0.856 100 E CB 0.019 29.743 29.700 0.040 0.000 0.781 100 E HN 0.612 nan 8.360 nan 0.000 0.471 101 R N -1.108 119.470 120.500 0.129 0.000 4.004 101 R HA 0.308 4.648 4.340 -0.000 0.000 0.094 101 R C -0.296 176.133 176.300 0.215 0.000 0.751 101 R CA 0.606 56.791 56.100 0.142 0.000 0.578 101 R CB 0.147 30.506 30.300 0.099 0.000 0.697 101 R HN 0.403 nan 8.270 nan 0.000 0.350 102 S N -0.766 115.043 115.700 0.180 0.000 2.588 102 S HA 0.832 5.302 4.470 -0.000 0.000 0.275 102 S C -0.167 174.539 174.600 0.176 0.000 1.130 102 S CA -0.113 58.209 58.200 0.203 0.000 0.855 102 S CB 3.005 66.270 63.200 0.107 0.000 1.116 102 S HN 0.916 nan 8.310 nan 0.000 0.472 103 G N -0.336 108.585 108.800 0.201 0.000 2.428 103 G HA2 0.175 4.135 3.960 -0.000 0.000 0.681 103 G HA3 0.175 4.135 3.960 -0.000 0.000 0.681 103 G C -0.054 174.969 174.900 0.204 0.000 1.340 103 G CA -0.233 44.960 45.100 0.155 0.000 0.915 103 G HN 1.455 nan 8.290 nan 0.000 0.645 104 V N 0.522 120.520 119.914 0.140 0.000 2.446 104 V HA 0.027 4.147 4.120 -0.000 0.000 0.244 104 V C 2.554 178.674 176.094 0.045 0.000 1.039 104 V CA 2.642 65.015 62.300 0.120 0.000 1.045 104 V CB -0.193 31.687 31.823 0.096 0.000 0.681 104 V HN 0.768 nan 8.190 nan 0.000 0.459 105 E N 0.591 120.818 120.200 0.045 0.000 2.114 105 E HA -0.263 4.086 4.350 -0.000 0.000 0.199 105 E C 2.259 178.857 176.600 -0.004 0.000 1.008 105 E CA 1.569 57.986 56.400 0.029 0.000 0.810 105 E CB -0.725 28.998 29.700 0.037 0.000 0.739 105 E HN 0.654 nan 8.360 nan 0.000 0.456 106 A N 1.150 123.966 122.820 -0.006 0.000 1.863 106 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 106 A C 2.662 180.126 177.584 -0.201 0.000 1.233 106 A CA 2.251 54.251 52.037 -0.062 0.000 0.655 106 A CB -1.464 17.535 19.000 -0.001 0.000 0.839 106 A HN 0.500 nan 8.150 nan 0.000 0.454 107 C N -0.324 118.745 119.300 -0.385 0.000 2.422 107 C HA -0.075 4.385 4.460 -0.000 0.000 0.279 107 C C 2.683 177.501 174.990 -0.286 0.000 1.305 107 C CA 1.613 60.294 59.018 -0.561 0.000 1.757 107 C CB -1.420 25.898 27.740 -0.703 0.000 1.962 107 C HN 0.635 nan 8.230 nan 0.000 0.499 108 K N 1.121 121.416 120.400 -0.176 0.000 2.031 108 K HA 0.037 4.357 4.320 -0.000 0.000 0.205 108 K C 2.397 178.914 176.600 -0.140 0.000 1.049 108 K CA 1.472 57.648 56.287 -0.184 0.000 0.939 108 K CB -0.461 31.998 32.500 -0.069 0.000 0.717 108 K HN 0.478 nan 8.250 nan 0.000 0.438 109 A N 1.416 124.236 122.820 -0.000 0.000 1.986 109 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 109 A C 2.291 179.896 177.584 0.035 0.000 1.171 109 A CA 2.165 54.251 52.037 0.082 0.000 0.640 109 A CB -0.672 18.349 19.000 0.033 0.000 0.811 109 A HN 0.369 nan 8.150 nan 0.000 0.451 110 A N -1.392 121.390 122.820 -0.062 0.000 1.956 110 A HA 0.271 4.591 4.320 -0.000 0.000 0.212 110 A C 2.049 179.573 177.584 -0.100 0.000 1.188 110 A CA 0.923 52.918 52.037 -0.071 0.000 0.675 110 A CB -0.588 18.351 19.000 -0.102 0.000 0.845 110 A HN 0.316 nan 8.150 nan 0.000 0.455 111 V N 0.338 120.143 119.914 -0.180 0.000 2.439 111 V HA -0.364 3.755 4.120 -0.000 0.000 0.253 111 V C 2.278 178.256 176.094 -0.193 0.000 1.074 111 V CA 2.607 64.773 62.300 -0.223 0.000 1.076 111 V CB -1.047 30.589 31.823 -0.312 0.000 0.664 111 V HN 0.742 nan 8.190 nan 0.000 0.461 112 H N -0.509 118.534 119.070 -0.045 0.000 2.268 112 H HA -0.126 4.429 4.556 -0.001 0.000 0.304 112 H C 2.353 177.663 175.328 -0.031 0.000 1.064 112 H CA 1.522 57.551 56.048 -0.032 0.000 1.316 112 H CB -0.277 29.469 29.762 -0.026 0.000 1.386 112 H HN 0.435 nan 8.280 nan 0.000 0.496 113 N N 1.039 119.801 118.700 0.104 0.000 2.202 113 N HA -0.224 4.516 4.740 -0.000 0.000 0.197 113 N C 1.533 177.052 175.510 0.015 0.000 0.995 113 N CA 1.504 54.578 53.050 0.039 0.000 0.894 113 N CB -0.429 38.066 38.487 0.014 0.000 1.010 113 N HN 0.361 nan 8.380 nan 0.000 0.453 114 L N -0.678 120.542 121.223 -0.005 0.000 2.162 114 L HA 0.076 4.416 4.340 -0.000 0.000 0.205 114 L C 2.182 179.045 176.870 -0.012 0.000 1.086 114 L CA 0.374 55.201 54.840 -0.022 0.000 0.778 114 L CB -0.172 41.855 42.059 -0.053 0.000 0.928 114 L HN 0.233 nan 8.230 nan 0.000 0.446 115 L N -0.500 120.724 121.223 0.002 0.000 2.291 115 L HA -0.087 4.253 4.340 -0.000 0.000 0.214 115 L C 2.567 179.451 176.870 0.023 0.000 1.120 115 L CA 0.607 55.455 54.840 0.013 0.000 0.799 115 L CB -0.421 41.660 42.059 0.037 0.000 0.925 115 L HN 0.225 nan 8.230 nan 0.000 0.446 116 A N -0.749 122.089 122.820 0.030 0.000 2.172 116 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 116 A C 1.750 179.339 177.584 0.008 0.000 1.154 116 A CA 0.900 52.949 52.037 0.020 0.000 0.701 116 A CB -0.115 18.898 19.000 0.022 0.000 0.789 116 A HN 0.414 nan 8.150 nan 0.000 0.465 117 Q N 0.096 119.897 119.800 0.003 0.000 2.220 117 Q HA 0.050 4.389 4.340 -0.000 0.000 0.205 117 Q C -0.315 175.682 176.000 -0.004 0.000 0.865 117 Q CA -0.031 55.771 55.803 -0.002 0.000 0.960 117 Q CB -0.107 28.628 28.738 -0.006 0.000 1.097 117 Q HN 0.737 nan 8.270 nan 0.000 0.493 118 R N -0.174 120.325 120.500 -0.001 0.000 3.109 118 R HA -0.144 4.196 4.340 -0.000 0.000 0.241 118 R C 0.215 176.511 176.300 -0.007 0.000 0.882 118 R CA 0.660 56.759 56.100 -0.002 0.000 0.604 118 R CB -3.096 27.203 30.300 -0.000 0.000 1.040 118 R HN 0.208 nan 8.270 nan 0.000 0.480 119 V N -0.569 119.338 119.914 -0.012 0.000 2.673 119 V HA 0.122 4.242 4.120 -0.000 0.000 0.303 119 V C 1.670 177.754 176.094 -0.017 0.000 1.046 119 V CA 0.540 62.829 62.300 -0.018 0.000 1.126 119 V CB 1.479 33.286 31.823 -0.027 0.000 0.934 119 V HN 0.524 nan 8.190 nan 0.000 0.487 120 S N 2.497 118.187 115.700 -0.016 0.000 2.607 120 S HA 0.459 4.928 4.470 -0.000 0.000 0.224 120 S C 0.816 175.405 174.600 -0.018 0.000 0.969 120 S CA 0.187 58.379 58.200 -0.014 0.000 0.927 120 S CB -0.638 62.555 63.200 -0.011 0.000 0.772 120 S HN 2.220 nan 8.310 nan 0.000 0.533 121 G N 0.287 109.071 108.800 -0.027 0.000 2.380 121 G HA2 0.414 4.374 3.960 -0.000 0.000 0.305 121 G HA3 0.414 4.374 3.960 -0.000 0.000 0.305 121 G C -1.429 173.438 174.900 -0.055 0.000 1.672 121 G CA -1.086 43.992 45.100 -0.036 0.000 0.904 121 G HN 0.238 nan 8.290 nan 0.000 0.686 122 L N 1.279 122.455 121.223 -0.079 0.000 2.344 122 L HA 0.700 5.040 4.340 -0.000 0.000 0.272 122 L C -0.021 176.759 176.870 -0.149 0.000 1.035 122 L CA -1.009 53.759 54.840 -0.120 0.000 0.807 122 L CB 1.866 43.829 42.059 -0.160 0.000 1.237 122 L HN 0.412 nan 8.230 nan 0.000 0.442 123 I N 3.664 124.141 120.570 -0.156 0.000 2.468 123 I HA 0.272 4.442 4.170 -0.000 0.000 0.285 123 I C -0.740 175.256 176.117 -0.201 0.000 1.039 123 I CA -0.443 60.757 61.300 -0.167 0.000 1.074 123 I CB 1.952 39.896 38.000 -0.093 0.000 1.228 123 I HN 0.325 nan 8.210 nan 0.000 0.436 124 I N 5.425 125.800 120.570 -0.326 0.000 2.313 124 I HA 0.198 4.367 4.170 -0.000 0.000 0.286 124 I C 0.179 176.239 176.117 -0.095 0.000 1.091 124 I CA -0.028 61.085 61.300 -0.312 0.000 1.216 124 I CB 0.245 37.807 38.000 -0.731 0.000 1.434 124 I HN 0.630 nan 8.210 nan 0.000 0.487 125 N N 6.782 125.480 118.700 -0.003 0.000 3.105 125 N HA 0.187 4.927 4.740 -0.000 0.000 0.256 125 N C -1.588 174.011 175.510 0.149 0.000 1.174 125 N CA -0.273 52.814 53.050 0.062 0.000 1.030 125 N CB 0.540 39.050 38.487 0.038 0.000 1.305 125 N HN 0.509 nan 8.380 nan 0.000 0.509 126 Y N 3.208 123.521 120.300 0.022 0.000 2.287 126 Y HA 0.312 4.862 4.550 -0.001 0.000 0.321 126 Y C -2.575 173.367 175.900 0.070 0.000 1.173 126 Y CA -1.647 56.474 58.100 0.035 0.000 1.124 126 Y CB 1.499 39.974 38.460 0.025 0.000 1.201 126 Y HN 0.374 nan 8.280 nan 0.000 0.421 127 P HA 0.002 nan 4.420 nan 0.000 0.259 127 P C -1.000 176.225 177.300 -0.125 0.000 1.155 127 P CA 1.080 64.061 63.100 -0.199 0.000 0.759 127 P CB 0.548 32.107 31.700 -0.235 0.000 0.753 128 L N 2.750 123.988 121.223 0.025 0.000 2.526 128 L HA 0.247 4.586 4.340 -0.000 0.000 0.263 128 L C 0.236 177.122 176.870 0.027 0.000 0.943 128 L CA -1.019 53.871 54.840 0.083 0.000 0.859 128 L CB 2.319 44.487 42.059 0.180 0.000 1.313 128 L HN 0.310 nan 8.230 nan 0.000 0.406 129 D N 0.842 121.253 120.400 0.019 0.000 2.372 129 D HA -0.015 4.624 4.640 -0.000 0.000 0.243 129 D C 0.915 177.201 176.300 -0.024 0.000 1.121 129 D CA -0.310 53.687 54.000 -0.006 0.000 0.898 129 D CB 1.046 41.845 40.800 -0.001 0.000 1.202 129 D HN 0.599 nan 8.370 nan 0.000 0.428 130 D N 1.088 121.462 120.400 -0.043 0.000 3.866 130 D HA -0.413 4.227 4.640 -0.000 0.000 0.210 130 D C 1.374 177.640 176.300 -0.056 0.000 1.279 130 D CA 2.175 56.141 54.000 -0.058 0.000 0.868 130 D CB 0.020 40.794 40.800 -0.043 0.000 0.938 130 D HN 0.769 nan 8.370 nan 0.000 0.571 131 Q N -0.109 119.673 119.800 -0.031 0.000 1.941 131 Q HA -0.147 4.192 4.340 -0.000 0.000 0.201 131 Q C 1.964 177.954 176.000 -0.017 0.000 0.982 131 Q CA 1.878 57.668 55.803 -0.021 0.000 0.839 131 Q CB -0.017 28.717 28.738 -0.007 0.000 0.904 131 Q HN 0.247 nan 8.270 nan 0.000 0.427 132 D N 0.395 120.798 120.400 0.006 0.000 2.160 132 D HA -0.270 4.370 4.640 -0.000 0.000 0.189 132 D C 1.760 178.074 176.300 0.023 0.000 1.003 132 D CA 1.695 55.714 54.000 0.031 0.000 0.846 132 D CB -0.669 40.169 40.800 0.065 0.000 0.949 132 D HN 0.450 nan 8.370 nan 0.000 0.446 133 A N 0.748 123.567 122.820 -0.002 0.000 1.929 133 A HA -0.267 4.053 4.320 -0.000 0.000 0.221 133 A C 2.473 179.942 177.584 -0.191 0.000 1.211 133 A CA 1.804 53.788 52.037 -0.089 0.000 0.657 133 A CB -1.054 17.832 19.000 -0.190 0.000 0.827 133 A HN 0.294 nan 8.150 nan 0.000 0.462 134 I N -0.752 119.729 120.570 -0.149 0.000 2.226 134 I HA -0.284 3.886 4.170 -0.000 0.000 0.245 134 I C 2.902 178.994 176.117 -0.042 0.000 1.100 134 I CA 1.158 62.385 61.300 -0.123 0.000 1.374 134 I CB -0.172 37.776 38.000 -0.087 0.000 1.057 134 I HN 0.390 nan 8.210 nan 0.000 0.413 135 A N -0.187 122.628 122.820 -0.008 0.000 1.898 135 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 135 A C 2.371 179.983 177.584 0.048 0.000 1.181 135 A CA 1.503 53.553 52.037 0.021 0.000 0.620 135 A CB -0.946 18.069 19.000 0.026 0.000 0.819 135 A HN 0.232 nan 8.150 nan 0.000 0.442 136 V N 0.606 120.566 119.914 0.077 0.000 2.324 136 V HA -0.283 3.836 4.120 -0.000 0.000 0.250 136 V C 2.722 178.926 176.094 0.184 0.000 1.060 136 V CA 2.406 64.782 62.300 0.126 0.000 1.042 136 V CB -0.649 31.313 31.823 0.232 0.000 0.650 136 V HN 0.709 nan 8.190 nan 0.000 0.450 137 E N 0.489 120.839 120.200 0.249 0.000 2.072 137 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 137 E C 2.307 178.972 176.600 0.109 0.000 0.985 137 E CA 1.535 58.086 56.400 0.251 0.000 0.801 137 E CB -0.267 29.526 29.700 0.155 0.000 0.750 137 E HN 0.488 nan 8.360 nan 0.000 0.452 138 A N 1.530 124.388 122.820 0.063 0.000 1.903 138 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 138 A C 2.450 180.064 177.584 0.050 0.000 1.191 138 A CA 2.853 54.916 52.037 0.044 0.000 0.638 138 A CB -0.912 18.107 19.000 0.032 0.000 0.823 138 A HN 0.387 nan 8.150 nan 0.000 0.451 139 A N -1.887 120.963 122.820 0.049 0.000 2.066 139 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 139 A C 2.040 179.631 177.584 0.012 0.000 1.157 139 A CA 1.238 53.297 52.037 0.037 0.000 0.670 139 A CB -1.053 17.944 19.000 -0.006 0.000 0.804 139 A HN 0.603 nan 8.150 nan 0.000 0.453 140 C N -0.494 118.820 119.300 0.023 0.000 2.466 140 C HA 0.101 4.561 4.460 -0.000 0.000 0.283 140 C C 0.970 175.968 174.990 0.013 0.000 1.472 140 C CA 1.096 60.116 59.018 0.003 0.000 1.765 140 C CB -1.787 25.973 27.740 0.034 0.000 1.724 140 C HN 0.660 nan 8.230 nan 0.000 0.560 141 T N 2.696 117.269 114.554 0.030 0.000 3.389 141 T HA -0.170 4.180 4.350 -0.000 0.000 0.422 141 T C 0.026 174.739 174.700 0.023 0.000 0.767 141 T CA 0.612 62.730 62.100 0.031 0.000 2.199 141 T CB -1.468 67.423 68.868 0.038 0.000 1.700 141 T HN 0.695 nan 8.240 nan 0.000 0.698 142 N N -1.666 117.049 118.700 0.024 0.000 2.716 142 N HA -0.173 4.567 4.740 -0.000 0.000 0.250 142 N C -0.370 175.148 175.510 0.013 0.000 1.033 142 N CA 1.155 54.216 53.050 0.018 0.000 0.727 142 N CB -0.797 37.700 38.487 0.016 0.000 0.950 142 N HN 0.658 nan 8.380 nan 0.000 0.541 143 V N 0.064 119.984 119.914 0.011 0.000 2.777 143 V HA 0.320 4.440 4.120 -0.000 0.000 0.306 143 V C -2.175 173.918 176.094 -0.001 0.000 1.112 143 V CA -1.403 60.898 62.300 0.001 0.000 0.917 143 V CB 2.594 34.413 31.823 -0.006 0.000 1.018 143 V HN -0.135 nan 8.190 nan 0.000 0.426 144 P HA 0.302 nan 4.420 nan 0.000 0.262 144 P C -0.870 176.416 177.300 -0.023 0.000 1.182 144 P CA 0.368 63.466 63.100 -0.003 0.000 0.761 144 P CB 0.468 32.164 31.700 -0.007 0.000 0.795 145 A N 3.709 126.523 122.820 -0.009 0.000 2.442 145 A HA 0.564 4.884 4.320 -0.000 0.000 0.284 145 A C -1.579 175.984 177.584 -0.034 0.000 1.058 145 A CA -0.430 51.567 52.037 -0.067 0.000 0.738 145 A CB 0.606 19.585 19.000 -0.035 0.000 1.242 145 A HN 0.437 nan 8.150 nan 0.000 0.421 146 L N 2.879 124.014 121.223 -0.146 0.000 2.319 146 L HA 0.725 5.065 4.340 -0.000 0.000 0.281 146 L C -1.318 175.461 176.870 -0.151 0.000 1.005 146 L CA -0.206 54.609 54.840 -0.043 0.000 0.828 146 L CB 0.834 42.871 42.059 -0.037 0.000 1.227 146 L HN 0.594 nan 8.230 nan 0.000 0.415 147 F N 4.794 124.733 119.950 -0.019 0.000 2.394 147 F HA 0.363 4.890 4.527 -0.000 0.000 0.340 147 F C 0.987 176.771 175.800 -0.027 0.000 1.105 147 F CA -0.377 57.616 58.000 -0.012 0.000 1.124 147 F CB 0.966 39.962 39.000 -0.007 0.000 1.145 147 F HN 0.335 nan 8.300 nan 0.000 0.505 148 L N 0.893 122.186 121.223 0.116 0.000 2.749 148 L HA 0.215 4.555 4.340 -0.000 0.000 0.242 148 L C 0.126 177.025 176.870 0.048 0.000 1.103 148 L CA 0.399 55.263 54.840 0.039 0.000 0.906 148 L CB 0.319 42.385 42.059 0.011 0.000 1.228 148 L HN 0.505 nan 8.230 nan 0.000 0.517 149 D N 1.322 121.777 120.400 0.092 0.000 2.739 149 D HA 0.328 4.968 4.640 -0.000 0.000 0.335 149 D C -0.559 175.776 176.300 0.058 0.000 1.216 149 D CA 0.156 54.191 54.000 0.059 0.000 0.808 149 D CB 0.627 41.447 40.800 0.032 0.000 1.121 149 D HN -0.025 nan 8.370 nan 0.000 0.499 150 V N -1.409 118.527 119.914 0.037 0.000 3.119 150 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 150 V C 0.173 176.228 176.094 -0.065 0.000 1.259 150 V CA -0.846 61.448 62.300 -0.010 0.000 1.067 150 V CB 1.204 33.009 31.823 -0.030 0.000 1.123 150 V HN 0.191 nan 8.190 nan 0.000 0.463 151 S N 0.085 115.729 115.700 -0.093 0.000 2.632 151 S HA 0.301 4.771 4.470 -0.000 0.000 0.271 151 S C 0.603 175.145 174.600 -0.098 0.000 1.260 151 S CA 0.218 58.334 58.200 -0.140 0.000 1.010 151 S CB 1.170 64.290 63.200 -0.133 0.000 0.965 151 S HN 1.028 nan 8.310 nan 0.000 0.534 152 D N 0.760 121.109 120.400 -0.086 0.000 2.317 152 D HA -0.115 4.525 4.640 -0.000 0.000 0.211 152 D C 1.297 177.587 176.300 -0.017 0.000 0.966 152 D CA 0.550 54.536 54.000 -0.023 0.000 0.876 152 D CB -0.227 40.599 40.800 0.043 0.000 0.927 152 D HN 0.490 nan 8.370 nan 0.000 0.519 153 Q N 0.567 120.353 119.800 -0.022 0.000 2.297 153 Q HA 0.020 4.359 4.340 -0.000 0.000 0.204 153 Q C 0.441 176.419 176.000 -0.037 0.000 0.962 153 Q CA 0.520 56.314 55.803 -0.015 0.000 0.879 153 Q CB -0.504 28.230 28.738 -0.006 0.000 0.947 153 Q HN 0.273 nan 8.270 nan 0.000 0.462 154 T N 4.307 118.825 114.554 -0.060 0.000 2.853 154 T HA 0.112 4.462 4.350 -0.000 0.000 0.298 154 T C -2.278 172.367 174.700 -0.091 0.000 0.978 154 T CA -0.743 61.305 62.100 -0.087 0.000 1.152 154 T CB 0.908 69.703 68.868 -0.122 0.000 0.914 154 T HN 0.092 nan 8.240 nan 0.000 0.539 155 P HA 0.405 nan 4.420 nan 0.000 0.219 155 P C -0.363 176.884 177.300 -0.087 0.000 1.847 155 P CA -0.287 62.772 63.100 -0.068 0.000 1.110 155 P CB -0.387 31.283 31.700 -0.050 0.000 1.839 156 I N -0.990 119.519 120.570 -0.102 0.000 4.117 156 I HA 0.446 4.616 4.170 -0.000 0.000 0.258 156 I C -0.905 175.189 176.117 -0.038 0.000 1.024 156 I CA -1.338 59.898 61.300 -0.107 0.000 1.482 156 I CB 1.009 38.846 38.000 -0.273 0.000 1.147 156 I HN -0.224 nan 8.210 nan 0.000 0.382 157 N N 1.227 119.941 118.700 0.024 0.000 2.706 157 N HA 0.512 5.252 4.740 -0.000 0.000 0.240 157 N C -1.378 174.240 175.510 0.179 0.000 1.039 157 N CA -0.329 52.787 53.050 0.109 0.000 0.888 157 N CB 1.181 39.756 38.487 0.147 0.000 1.128 157 N HN 0.631 nan 8.380 nan 0.000 0.512 158 S N 1.447 117.197 115.700 0.085 0.000 2.599 158 S HA 0.651 5.121 4.470 -0.000 0.000 0.294 158 S C -0.579 174.030 174.600 0.016 0.000 1.094 158 S CA -0.797 57.452 58.200 0.082 0.000 0.931 158 S CB 1.869 65.091 63.200 0.036 0.000 1.093 158 S HN 0.247 nan 8.310 nan 0.000 0.488 159 I N 2.028 122.586 120.570 -0.020 0.000 2.503 159 I HA 0.461 4.631 4.170 -0.000 0.000 0.282 159 I C -1.305 174.706 176.117 -0.176 0.000 1.059 159 I CA -0.537 60.705 61.300 -0.096 0.000 1.081 159 I CB 1.474 39.404 38.000 -0.117 0.000 1.210 159 I HN 0.713 nan 8.210 nan 0.000 0.450 160 I N 5.023 125.493 120.570 -0.167 0.000 2.689 160 I HA 0.590 4.760 4.170 -0.000 0.000 0.299 160 I C -0.912 175.098 176.117 -0.179 0.000 1.059 160 I CA -0.247 60.943 61.300 -0.183 0.000 1.055 160 I CB 1.631 39.599 38.000 -0.053 0.000 1.243 160 I HN 0.186 nan 8.210 nan 0.000 0.425 161 F N 3.485 123.458 119.950 0.037 0.000 2.444 161 F HA 0.259 4.786 4.527 -0.001 0.000 0.331 161 F C 1.274 177.139 175.800 0.109 0.000 1.167 161 F CA 0.069 58.093 58.000 0.041 0.000 1.262 161 F CB 0.507 39.518 39.000 0.019 0.000 1.196 161 F HN 0.471 nan 8.300 nan 0.000 0.583 162 S N 0.814 116.680 115.700 0.277 0.000 2.498 162 S HA 0.060 4.529 4.470 -0.000 0.000 0.314 162 S C 1.065 175.766 174.600 0.169 0.000 1.141 162 S CA -0.526 57.788 58.200 0.190 0.000 1.087 162 S CB -0.854 62.389 63.200 0.072 0.000 1.178 162 S HN 0.711 nan 8.310 nan 0.000 0.533 163 H N 2.561 121.687 119.070 0.093 0.000 2.421 163 H HA 0.069 4.625 4.556 -0.000 0.000 0.298 163 H C 1.611 176.968 175.328 0.048 0.000 1.087 163 H CA 1.240 57.326 56.048 0.064 0.000 1.330 163 H CB 0.039 29.814 29.762 0.023 0.000 1.388 163 H HN 0.471 nan 8.280 nan 0.000 0.526 164 E N 0.925 120.815 120.200 -0.517 0.000 2.106 164 E HA -0.130 4.219 4.350 -0.000 0.000 0.192 164 E C 1.526 178.016 176.600 -0.183 0.000 0.984 164 E CA 1.030 57.282 56.400 -0.247 0.000 0.806 164 E CB -0.093 29.480 29.700 -0.213 0.000 0.750 164 E HN 0.651 nan 8.360 nan 0.000 0.458 165 D N -0.261 120.053 120.400 -0.142 0.000 2.120 165 D HA -0.041 4.599 4.640 -0.000 0.000 0.202 165 D C 1.989 178.204 176.300 -0.142 0.000 0.972 165 D CA 1.263 55.183 54.000 -0.134 0.000 0.837 165 D CB -0.581 40.177 40.800 -0.069 0.000 0.989 165 D HN 0.247 nan 8.370 nan 0.000 0.469 166 G N 0.605 109.368 108.800 -0.061 0.000 2.469 166 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.220 166 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.220 166 G C 1.709 176.612 174.900 0.006 0.000 1.136 166 G CA 2.145 47.215 45.100 -0.049 0.000 0.759 166 G HN 0.424 nan 8.290 nan 0.000 0.562 167 T N -1.487 113.039 114.554 -0.046 0.000 2.894 167 T HA 0.067 4.416 4.350 -0.000 0.000 0.258 167 T C 2.178 176.761 174.700 -0.195 0.000 1.043 167 T CA 0.943 63.025 62.100 -0.029 0.000 1.141 167 T CB -0.142 68.684 68.868 -0.070 0.000 0.873 167 T HN 0.308 nan 8.240 nan 0.000 0.449 168 R N 1.132 121.180 120.500 -0.754 0.000 2.103 168 R HA -0.060 4.280 4.340 -0.000 0.000 0.234 168 R C 2.503 178.654 176.300 -0.248 0.000 1.132 168 R CA 1.799 57.375 56.100 -0.873 0.000 0.925 168 R CB -0.801 28.956 30.300 -0.904 0.000 0.842 168 R HN 0.421 nan 8.270 nan 0.000 0.430 169 L N 0.017 121.136 121.223 -0.173 0.000 2.089 169 L HA -0.210 4.130 4.340 -0.000 0.000 0.213 169 L C 2.600 179.478 176.870 0.013 0.000 1.079 169 L CA 1.621 56.418 54.840 -0.071 0.000 0.758 169 L CB -0.935 41.061 42.059 -0.106 0.000 0.891 169 L HN 0.579 nan 8.230 nan 0.000 0.433 170 G N -0.400 108.433 108.800 0.055 0.000 2.453 170 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.215 170 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.215 170 G C 1.558 176.525 174.900 0.111 0.000 1.201 170 G CA 1.003 46.182 45.100 0.131 0.000 0.784 170 G HN 0.197 nan 8.290 nan 0.000 0.545 171 V N 0.782 120.765 119.914 0.114 0.000 2.261 171 V HA -0.171 3.949 4.120 -0.000 0.000 0.246 171 V C 2.768 178.915 176.094 0.087 0.000 1.047 171 V CA 2.079 64.437 62.300 0.096 0.000 1.015 171 V CB -0.540 31.385 31.823 0.170 0.000 0.642 171 V HN 0.311 nan 8.190 nan 0.000 0.446 172 E N 0.043 120.294 120.200 0.085 0.000 2.068 172 E HA -0.338 4.011 4.350 -0.000 0.000 0.207 172 E C 2.194 178.853 176.600 0.100 0.000 1.032 172 E CA 2.478 58.928 56.400 0.083 0.000 0.839 172 E CB -0.528 29.203 29.700 0.050 0.000 0.758 172 E HN 0.820 nan 8.360 nan 0.000 0.457 173 H N 0.369 119.444 119.070 0.009 0.000 2.321 173 H HA -0.010 4.545 4.556 -0.000 0.000 0.300 173 H C 2.284 177.630 175.328 0.030 0.000 1.087 173 H CA 1.607 57.661 56.048 0.010 0.000 1.319 173 H CB -0.389 29.369 29.762 -0.007 0.000 1.379 173 H HN 0.042 nan 8.280 nan 0.000 0.501 174 L N -0.760 120.437 121.223 -0.043 0.000 2.056 174 L HA -0.132 4.208 4.340 -0.000 0.000 0.207 174 L C 2.554 179.428 176.870 0.006 0.000 1.078 174 L CA 0.924 55.713 54.840 -0.084 0.000 0.749 174 L CB -0.287 41.724 42.059 -0.079 0.000 0.901 174 L HN 0.204 nan 8.230 nan 0.000 0.433 175 V N 0.240 120.167 119.914 0.023 0.000 2.282 175 V HA -0.339 3.781 4.120 -0.000 0.000 0.249 175 V C 2.560 178.662 176.094 0.012 0.000 1.057 175 V CA 1.992 64.313 62.300 0.035 0.000 1.032 175 V CB -0.856 30.996 31.823 0.048 0.000 0.645 175 V HN 0.521 nan 8.190 nan 0.000 0.447 176 A N -1.333 121.484 122.820 -0.005 0.000 2.209 176 A HA 0.043 4.363 4.320 -0.000 0.000 0.212 176 A C 2.070 179.622 177.584 -0.053 0.000 1.158 176 A CA 0.903 52.929 52.037 -0.018 0.000 0.742 176 A CB -0.374 18.626 19.000 -0.000 0.000 0.790 176 A HN 0.534 nan 8.150 nan 0.000 0.472 177 L N -2.029 119.149 121.223 -0.074 0.000 2.446 177 L HA 0.203 4.542 4.340 -0.000 0.000 0.219 177 L C 1.645 178.462 176.870 -0.088 0.000 1.116 177 L CA 0.835 55.627 54.840 -0.080 0.000 0.844 177 L CB 0.259 42.273 42.059 -0.074 0.000 0.970 177 L HN 0.560 nan 8.230 nan 0.000 0.457 178 G N -1.636 107.121 108.800 -0.073 0.000 2.175 178 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.182 178 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.182 178 G C 0.150 174.954 174.900 -0.159 0.000 1.003 178 G CA -0.642 44.385 45.100 -0.122 0.000 0.666 178 G HN 0.273 nan 8.290 nan 0.000 0.506 179 H N -0.307 118.730 119.070 -0.054 0.000 2.551 179 H HA 0.517 5.073 4.556 -0.000 0.000 0.358 179 H C 1.041 176.347 175.328 -0.036 0.000 1.151 179 H CA 0.741 56.760 56.048 -0.048 0.000 1.374 179 H CB 1.972 31.698 29.762 -0.061 0.000 1.473 179 H HN 0.291 nan 8.280 nan 0.000 0.574 180 Q N 0.037 119.897 119.800 0.099 0.000 2.459 180 Q HA 0.056 4.396 4.340 -0.000 0.000 0.260 180 Q C -0.431 175.593 176.000 0.040 0.000 0.828 180 Q CA 0.186 56.018 55.803 0.048 0.000 0.987 180 Q CB 1.008 29.757 28.738 0.017 0.000 1.216 180 Q HN 0.498 nan 8.270 nan 0.000 0.558 181 Q N 1.189 121.021 119.800 0.052 0.000 2.509 181 Q HA 0.303 4.643 4.340 -0.000 0.000 0.230 181 Q C -0.848 175.151 176.000 -0.003 0.000 1.089 181 Q CA -0.076 55.739 55.803 0.020 0.000 0.901 181 Q CB 1.082 29.832 28.738 0.020 0.000 1.208 181 Q HN 0.249 nan 8.270 nan 0.000 0.529 182 I N 1.849 122.394 120.570 -0.041 0.000 2.390 182 I HA 0.405 4.575 4.170 -0.000 0.000 0.283 182 I C 0.262 176.297 176.117 -0.137 0.000 1.016 182 I CA -0.984 60.250 61.300 -0.109 0.000 1.151 182 I CB 0.787 38.714 38.000 -0.121 0.000 1.293 182 I HN 0.336 nan 8.210 nan 0.000 0.458 183 A N 7.656 130.386 122.820 -0.150 0.000 2.340 183 A HA 0.756 5.076 4.320 -0.000 0.000 0.268 183 A C -0.292 177.144 177.584 -0.246 0.000 1.100 183 A CA -0.353 51.594 52.037 -0.150 0.000 0.803 183 A CB 0.676 19.606 19.000 -0.116 0.000 1.043 183 A HN 0.698 nan 8.150 nan 0.000 0.488 184 L N 1.950 123.030 121.223 -0.239 0.000 2.333 184 L HA 0.506 4.845 4.340 -0.000 0.000 0.280 184 L C -0.937 175.809 176.870 -0.207 0.000 1.004 184 L CA -0.683 53.938 54.840 -0.364 0.000 0.820 184 L CB 1.663 43.514 42.059 -0.347 0.000 1.247 184 L HN 0.642 nan 8.230 nan 0.000 0.416 185 L N 3.650 124.750 121.223 -0.206 0.000 2.343 185 L HA 0.815 5.155 4.340 -0.000 0.000 0.278 185 L C -0.231 176.701 176.870 0.104 0.000 0.996 185 L CA -0.018 54.795 54.840 -0.045 0.000 0.831 185 L CB 1.437 43.473 42.059 -0.038 0.000 1.232 185 L HN 0.662 nan 8.230 nan 0.000 0.413 186 A N 3.274 126.150 122.820 0.094 0.000 2.288 186 A HA 0.880 5.200 4.320 -0.000 0.000 0.328 186 A C 0.388 177.864 177.584 -0.180 0.000 1.123 186 A CA -0.093 52.005 52.037 0.101 0.000 0.861 186 A CB 0.629 19.681 19.000 0.087 0.000 1.272 186 A HN 0.866 nan 8.150 nan 0.000 0.490 187 G N -0.695 107.855 108.800 -0.415 0.000 2.570 187 G HA2 0.506 4.465 3.960 -0.000 0.000 0.276 187 G HA3 0.506 4.465 3.960 -0.000 0.000 0.276 187 G C -2.784 171.681 174.900 -0.725 0.000 1.346 187 G CA -1.071 43.348 45.100 -1.135 0.000 1.034 187 G HN 0.539 nan 8.290 nan 0.000 0.512 188 P HA 0.273 nan 4.420 nan 0.000 0.290 188 P C 0.282 177.455 177.300 -0.212 0.000 1.276 188 P CA -0.707 62.173 63.100 -0.367 0.000 0.808 188 P CB 1.451 32.972 31.700 -0.298 0.000 0.966 189 L N 1.733 122.882 121.223 -0.123 0.000 2.622 189 L HA -0.091 4.249 4.340 -0.000 0.000 0.233 189 L C 2.184 179.032 176.870 -0.036 0.000 1.156 189 L CA 1.389 56.190 54.840 -0.065 0.000 0.866 189 L CB -1.893 40.143 42.059 -0.038 0.000 0.980 189 L HN 0.401 nan 8.230 nan 0.000 0.448 190 S N -1.931 113.748 115.700 -0.036 0.000 2.348 190 S HA -0.120 4.350 4.470 -0.000 0.000 0.221 190 S C 1.370 175.968 174.600 -0.002 0.000 1.033 190 S CA 0.754 58.947 58.200 -0.012 0.000 1.010 190 S CB -0.737 62.461 63.200 -0.004 0.000 0.891 190 S HN 0.420 nan 8.310 nan 0.000 0.442 191 S N 1.270 116.982 115.700 0.021 0.000 2.546 191 S HA 0.114 4.584 4.470 -0.000 0.000 0.290 191 S C 1.088 175.708 174.600 0.034 0.000 1.262 191 S CA 0.077 58.315 58.200 0.063 0.000 1.083 191 S CB 0.740 64.096 63.200 0.259 0.000 0.859 191 S HN 0.506 nan 8.310 nan 0.000 0.495 192 V N 5.578 125.495 119.914 0.007 0.000 2.231 192 V HA -0.151 3.969 4.120 -0.000 0.000 0.248 192 V C 2.394 178.480 176.094 -0.013 0.000 1.054 192 V CA 2.842 65.134 62.300 -0.012 0.000 1.015 192 V CB -1.143 30.663 31.823 -0.028 0.000 0.638 192 V HN 1.040 nan 8.190 nan 0.000 0.444 193 S N -0.287 115.418 115.700 0.009 0.000 2.407 193 S HA -0.230 4.239 4.470 -0.000 0.000 0.235 193 S C 2.044 176.653 174.600 0.014 0.000 1.036 193 S CA 1.651 59.852 58.200 0.002 0.000 1.013 193 S CB -0.617 62.595 63.200 0.020 0.000 0.820 193 S HN 0.890 nan 8.310 nan 0.000 0.476 194 A N 1.574 124.452 122.820 0.095 0.000 1.873 194 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 194 A C 2.137 179.671 177.584 -0.085 0.000 1.186 194 A CA 1.119 53.167 52.037 0.019 0.000 0.616 194 A CB -0.437 18.527 19.000 -0.059 0.000 0.823 194 A HN 0.433 nan 8.150 nan 0.000 0.442 195 R N -0.639 119.834 120.500 -0.046 0.000 2.081 195 R HA -0.103 4.237 4.340 -0.000 0.000 0.235 195 R C 2.043 178.323 176.300 -0.032 0.000 1.131 195 R CA 1.516 57.598 56.100 -0.030 0.000 0.960 195 R CB -0.640 29.652 30.300 -0.014 0.000 0.856 195 R HN 0.472 nan 8.270 nan 0.000 0.436 196 L N 0.253 121.442 121.223 -0.056 0.000 1.970 196 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 196 L C 2.507 179.332 176.870 -0.076 0.000 1.071 196 L CA 1.648 56.468 54.840 -0.034 0.000 0.751 196 L CB -0.435 41.550 42.059 -0.124 0.000 0.889 196 L HN 0.038 nan 8.230 nan 0.000 0.432 197 R N -0.703 119.662 120.500 -0.224 0.000 2.211 197 R HA -0.195 4.145 4.340 -0.000 0.000 0.240 197 R C 1.924 177.784 176.300 -0.734 0.000 1.144 197 R CA 1.021 56.794 56.100 -0.544 0.000 0.992 197 R CB -0.300 29.542 30.300 -0.763 0.000 0.869 197 R HN 0.207 nan 8.270 nan 0.000 0.462 198 L N -0.252 120.781 121.223 -0.316 0.000 2.051 198 L HA 0.111 4.450 4.340 -0.000 0.000 0.202 198 L C 2.149 179.094 176.870 0.125 0.000 1.097 198 L CA 1.918 56.724 54.840 -0.056 0.000 0.762 198 L CB -1.204 40.901 42.059 0.077 0.000 0.913 198 L HN 0.073 nan 8.230 nan 0.000 0.447 199 A N -0.020 122.921 122.820 0.201 0.000 1.957 199 A HA -0.349 3.970 4.320 -0.000 0.000 0.224 199 A C 2.306 180.030 177.584 0.233 0.000 1.287 199 A CA 2.684 54.873 52.037 0.253 0.000 0.682 199 A CB -1.967 17.122 19.000 0.149 0.000 0.833 199 A HN 0.669 nan 8.150 nan 0.000 0.482 200 G N -1.801 107.079 108.800 0.135 0.000 2.586 200 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 200 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 200 G C 1.361 176.460 174.900 0.333 0.000 1.216 200 G CA 1.129 46.334 45.100 0.176 0.000 0.786 200 G HN 0.612 nan 8.290 nan 0.000 0.583 201 W N 0.885 122.276 121.300 0.152 0.000 2.338 201 W HA -0.043 4.617 4.660 -0.001 0.000 0.304 201 W C 2.485 179.070 176.519 0.111 0.000 1.212 201 W CA 1.140 58.542 57.345 0.095 0.000 1.264 201 W CB -1.349 28.076 29.460 -0.057 0.000 1.142 201 W HN 0.490 nan 8.180 nan 0.000 0.512 202 H N -0.162 119.128 119.070 0.367 0.000 2.251 202 H HA -0.233 4.323 4.556 -0.000 0.000 0.294 202 H C 2.284 177.698 175.328 0.143 0.000 1.078 202 H CA 2.749 58.922 56.048 0.209 0.000 1.246 202 H CB -0.456 29.392 29.762 0.143 0.000 1.358 202 H HN -0.092 nan 8.280 nan 0.000 0.488 203 K N 0.257 120.795 120.400 0.230 0.000 2.066 203 K HA -0.312 4.008 4.320 -0.000 0.000 0.221 203 K C 1.607 178.132 176.600 -0.125 0.000 1.056 203 K CA 2.367 58.632 56.287 -0.037 0.000 0.950 203 K CB -0.378 31.997 32.500 -0.208 0.000 0.726 203 K HN 0.390 nan 8.250 nan 0.000 0.456 204 Y N -0.126 120.254 120.300 0.133 0.000 2.544 204 Y HA 0.050 4.600 4.550 -0.000 0.000 0.286 204 Y C 1.828 177.788 175.900 0.099 0.000 1.141 204 Y CA 0.276 58.441 58.100 0.108 0.000 1.299 204 Y CB 0.228 38.758 38.460 0.117 0.000 1.030 204 Y HN 0.041 nan 8.280 nan 0.000 0.543 205 L N -1.355 120.002 121.223 0.224 0.000 2.307 205 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 205 L C 2.006 178.942 176.870 0.110 0.000 1.099 205 L CA 0.893 55.824 54.840 0.151 0.000 0.816 205 L CB -0.154 41.988 42.059 0.139 0.000 0.952 205 L HN 0.131 nan 8.230 nan 0.000 0.455 206 T N -1.248 113.366 114.554 0.101 0.000 2.814 206 T HA -0.042 4.308 4.350 -0.000 0.000 0.254 206 T C 1.955 176.670 174.700 0.024 0.000 1.037 206 T CA 0.423 62.557 62.100 0.057 0.000 1.143 206 T CB -0.020 68.876 68.868 0.048 0.000 0.866 206 T HN 0.132 nan 8.240 nan 0.000 0.431 207 R N 1.851 122.346 120.500 -0.008 0.000 2.153 207 R HA -0.088 4.252 4.340 -0.000 0.000 0.252 207 R C 1.819 178.135 176.300 0.027 0.000 1.158 207 R CA 1.108 57.196 56.100 -0.020 0.000 0.975 207 R CB -0.585 29.665 30.300 -0.084 0.000 0.871 207 R HN 0.394 nan 8.270 nan 0.000 0.450 208 N N 0.490 119.225 118.700 0.058 0.000 2.336 208 N HA -0.061 4.678 4.740 -0.000 0.000 0.189 208 N C -0.196 175.341 175.510 0.046 0.000 1.113 208 N CA 0.056 53.143 53.050 0.061 0.000 0.858 208 N CB 0.411 38.949 38.487 0.085 0.000 0.970 208 N HN 0.185 nan 8.380 nan 0.000 0.471 209 Q N 0.408 120.233 119.800 0.042 0.000 2.464 209 Q HA -0.114 4.226 4.340 -0.000 0.000 0.286 209 Q C -1.426 174.595 176.000 0.035 0.000 1.343 209 Q CA 0.445 56.267 55.803 0.032 0.000 0.772 209 Q CB -1.250 27.502 28.738 0.023 0.000 1.160 209 Q HN 0.363 nan 8.270 nan 0.000 0.422 210 I N 0.057 120.655 120.570 0.046 0.000 2.647 210 I HA 0.421 4.590 4.170 -0.000 0.000 0.295 210 I C 0.153 176.302 176.117 0.054 0.000 1.078 210 I CA -1.180 60.146 61.300 0.044 0.000 1.048 210 I CB 1.955 39.981 38.000 0.044 0.000 1.239 210 I HN -0.009 nan 8.210 nan 0.000 0.421 211 Q N 4.465 124.290 119.800 0.043 0.000 2.241 211 Q HA 0.430 4.769 4.340 -0.000 0.000 0.254 211 Q C -2.439 173.585 176.000 0.040 0.000 0.917 211 Q CA -1.720 54.114 55.803 0.051 0.000 0.919 211 Q CB 1.803 30.562 28.738 0.036 0.000 1.237 211 Q HN 0.311 nan 8.270 nan 0.000 0.434 212 P HA 0.080 nan 4.420 nan 0.000 0.276 212 P C 0.730 178.034 177.300 0.006 0.000 1.235 212 P CA -0.078 63.027 63.100 0.009 0.000 0.772 212 P CB 0.366 32.067 31.700 0.002 0.000 0.871 213 I N 0.518 121.080 120.570 -0.013 0.000 2.361 213 I HA 0.084 4.254 4.170 -0.000 0.000 0.251 213 I C 0.729 176.839 176.117 -0.012 0.000 1.133 213 I CA 0.957 62.251 61.300 -0.011 0.000 1.413 213 I CB -0.360 37.631 38.000 -0.016 0.000 1.073 213 I HN 0.206 nan 8.210 nan 0.000 0.424 214 A N 1.408 124.214 122.820 -0.024 0.000 2.513 214 A HA 0.558 4.878 4.320 -0.000 0.000 0.296 214 A C -0.718 176.848 177.584 -0.030 0.000 1.052 214 A CA -0.788 51.237 52.037 -0.020 0.000 0.714 214 A CB 0.818 19.801 19.000 -0.028 0.000 1.279 214 A HN 0.395 nan 8.150 nan 0.000 0.397 215 E N 1.759 121.959 120.200 -0.000 0.000 2.222 215 E HA 0.857 5.207 4.350 -0.000 0.000 0.272 215 E C -0.445 176.155 176.600 0.000 0.000 0.982 215 E CA -0.859 55.541 56.400 0.001 0.000 0.842 215 E CB 1.878 31.614 29.700 0.061 0.000 1.144 215 E HN 0.572 nan 8.360 nan 0.000 0.397 216 R N 0.126 120.622 120.500 -0.006 0.000 2.692 216 R HA 0.267 4.607 4.340 -0.000 0.000 0.269 216 R C -1.551 174.737 176.300 -0.020 0.000 1.030 216 R CA -0.674 55.416 56.100 -0.016 0.000 0.882 216 R CB 2.431 32.711 30.300 -0.033 0.000 1.250 216 R HN 0.718 nan 8.270 nan 0.000 0.465 217 E N 0.109 120.286 120.200 -0.038 0.000 2.222 217 E HA 0.581 4.931 4.350 -0.000 0.000 0.267 217 E C -0.903 175.643 176.600 -0.090 0.000 0.884 217 E CA -0.649 55.707 56.400 -0.073 0.000 0.764 217 E CB 1.940 31.598 29.700 -0.071 0.000 1.169 217 E HN 0.700 nan 8.360 nan 0.000 0.413 218 G N 1.674 110.385 108.800 -0.147 0.000 3.264 218 G HA2 0.264 4.224 3.960 -0.000 0.000 0.168 218 G HA3 0.264 4.224 3.960 -0.000 0.000 0.168 218 G C -0.533 174.237 174.900 -0.216 0.000 1.145 218 G CA -0.027 44.991 45.100 -0.137 0.000 0.855 218 G HN 0.653 nan 8.290 nan 0.000 0.629 219 D N -2.565 117.710 120.400 -0.208 0.000 2.740 219 D HA 0.043 4.683 4.640 -0.000 0.000 0.305 219 D C 0.330 176.565 176.300 -0.108 0.000 1.583 219 D CA -0.481 53.386 54.000 -0.222 0.000 0.790 219 D CB -0.838 39.927 40.800 -0.058 0.000 1.187 219 D HN 0.650 nan 8.370 nan 0.000 0.447 220 W N 0.319 121.622 121.300 0.006 0.000 1.453 220 W HA -0.327 4.332 4.660 -0.001 0.000 0.232 220 W C 0.908 177.418 176.519 -0.014 0.000 0.953 220 W CA 0.720 58.064 57.345 -0.002 0.000 0.399 220 W CB -2.009 27.443 29.460 -0.014 0.000 1.953 220 W HN 0.280 nan 8.180 nan 0.000 1.387 221 S N 1.574 117.376 115.700 0.169 0.000 2.552 221 S HA 0.503 4.972 4.470 -0.000 0.000 0.289 221 S C 1.253 175.895 174.600 0.070 0.000 1.304 221 S CA 0.218 58.472 58.200 0.090 0.000 1.063 221 S CB 1.758 64.996 63.200 0.064 0.000 0.848 221 S HN 0.751 nan 8.310 nan 0.000 0.499 222 A N 4.489 127.333 122.820 0.041 0.000 1.908 222 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 222 A C 2.106 179.729 177.584 0.066 0.000 1.181 222 A CA 1.975 54.038 52.037 0.044 0.000 0.627 222 A CB -0.913 18.087 19.000 -0.001 0.000 0.818 222 A HN 1.086 nan 8.150 nan 0.000 0.445 223 M N 1.156 120.783 119.600 0.046 0.000 2.149 223 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 223 M C 2.222 178.595 176.300 0.121 0.000 1.064 223 M CA 2.439 57.780 55.300 0.068 0.000 1.102 223 M CB -0.559 32.054 32.600 0.023 0.000 1.369 223 M HN 0.568 nan 8.290 nan 0.000 0.408 224 S N -0.566 115.181 115.700 0.078 0.000 2.359 224 S HA -0.106 4.363 4.470 -0.000 0.000 0.224 224 S C 2.220 176.863 174.600 0.072 0.000 1.035 224 S CA 1.406 59.642 58.200 0.059 0.000 1.018 224 S CB -2.006 61.204 63.200 0.017 0.000 0.876 224 S HN 0.622 nan 8.310 nan 0.000 0.448 225 G N -0.002 108.849 108.800 0.084 0.000 2.479 225 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.220 225 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.220 225 G C 0.968 175.930 174.900 0.103 0.000 1.115 225 G CA 0.815 45.964 45.100 0.081 0.000 0.757 225 G HN 0.521 nan 8.290 nan 0.000 0.560 226 F N 0.432 120.378 119.950 -0.007 0.000 2.103 226 F HA 0.087 4.614 4.527 0.001 0.000 0.278 226 F C 2.800 178.593 175.800 -0.011 0.000 1.176 226 F CA 1.128 59.122 58.000 -0.011 0.000 1.116 226 F CB -0.408 38.584 39.000 -0.013 0.000 1.030 226 F HN -0.024 nan 8.300 nan 0.000 0.498 227 Q N 0.591 120.555 119.800 0.273 0.000 2.129 227 Q HA -0.337 4.003 4.340 -0.000 0.000 0.218 227 Q C 2.015 177.996 176.000 -0.032 0.000 1.040 227 Q CA 2.421 58.291 55.803 0.111 0.000 0.913 227 Q CB -1.105 27.710 28.738 0.129 0.000 1.030 227 Q HN 0.584 nan 8.270 nan 0.000 0.419 228 Q N -1.012 118.775 119.800 -0.021 0.000 2.083 228 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 228 Q C 2.043 177.996 176.000 -0.079 0.000 0.969 228 Q CA 1.434 57.211 55.803 -0.043 0.000 0.838 228 Q CB -0.339 28.382 28.738 -0.028 0.000 0.900 228 Q HN 0.419 nan 8.270 nan 0.000 0.436 229 T N 0.364 114.858 114.554 -0.099 0.000 3.023 229 T HA -0.010 4.339 4.350 -0.000 0.000 0.266 229 T C 1.295 175.885 174.700 -0.183 0.000 1.093 229 T CA 0.442 62.471 62.100 -0.119 0.000 1.129 229 T CB 0.046 68.857 68.868 -0.095 0.000 0.899 229 T HN -0.006 nan 8.240 nan 0.000 0.491 230 M N 0.969 120.396 119.600 -0.288 0.000 2.505 230 M HA 0.275 4.755 4.480 -0.000 0.000 0.230 230 M C 1.477 177.640 176.300 -0.228 0.000 1.153 230 M CA 0.520 55.587 55.300 -0.389 0.000 0.997 230 M CB -0.195 31.910 32.600 -0.824 0.000 1.606 230 M HN 0.379 nan 8.290 nan 0.000 0.481 231 Q N -1.021 118.689 119.800 -0.149 0.000 2.586 231 Q HA 0.055 4.395 4.340 -0.000 0.000 0.243 231 Q C 1.891 177.848 176.000 -0.072 0.000 0.846 231 Q CA 0.050 55.798 55.803 -0.092 0.000 0.959 231 Q CB 0.240 28.938 28.738 -0.066 0.000 1.227 231 Q HN 0.424 nan 8.270 nan 0.000 0.611 232 M N 0.846 120.403 119.600 -0.072 0.000 2.116 232 M HA -0.252 4.227 4.480 -0.000 0.000 0.255 232 M C 1.364 177.628 176.300 -0.060 0.000 1.075 232 M CA 1.673 56.937 55.300 -0.060 0.000 1.087 232 M CB -0.090 32.472 32.600 -0.064 0.000 1.340 232 M HN 0.341 nan 8.290 nan 0.000 0.402 233 L N -0.015 121.162 121.223 -0.076 0.000 2.240 233 L HA -0.122 4.218 4.340 -0.000 0.000 0.211 233 L C 1.015 177.851 176.870 -0.056 0.000 1.106 233 L CA 0.482 55.281 54.840 -0.067 0.000 0.793 233 L CB -0.756 41.253 42.059 -0.083 0.000 0.927 233 L HN 0.338 nan 8.230 nan 0.000 0.446 234 N N 0.809 119.472 118.700 -0.060 0.000 2.466 234 N HA -0.037 4.703 4.740 -0.000 0.000 0.211 234 N C 0.368 175.859 175.510 -0.033 0.000 1.256 234 N CA 0.487 53.510 53.050 -0.045 0.000 0.840 234 N CB 0.133 38.592 38.487 -0.046 0.000 1.079 234 N HN 0.473 nan 8.380 nan 0.000 0.466 235 E N -2.039 118.142 120.200 -0.032 0.000 2.703 235 E HA 0.176 4.526 4.350 -0.000 0.000 0.214 235 E C 0.680 177.266 176.600 -0.022 0.000 0.944 235 E CA 0.098 56.483 56.400 -0.025 0.000 1.299 235 E CB 0.828 30.513 29.700 -0.026 0.000 1.189 235 E HN 0.175 nan 8.360 nan 0.000 0.597 236 G N 1.806 110.591 108.800 -0.024 0.000 2.179 236 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 236 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 236 G C 0.290 175.178 174.900 -0.020 0.000 0.977 236 G CA 0.024 45.112 45.100 -0.020 0.000 0.641 236 G HN 0.224 nan 8.290 nan 0.000 0.533 237 I N 2.165 122.720 120.570 -0.025 0.000 2.389 237 I HA 0.311 4.481 4.170 -0.000 0.000 0.295 237 I C 0.846 176.945 176.117 -0.030 0.000 1.117 237 I CA -0.191 61.094 61.300 -0.026 0.000 1.317 237 I CB 0.277 38.260 38.000 -0.029 0.000 1.431 237 I HN 0.261 nan 8.210 nan 0.000 0.521 238 V N 6.730 126.630 119.914 -0.024 0.000 2.289 238 V HA 0.467 4.587 4.120 -0.000 0.000 0.272 238 V C -2.073 174.012 176.094 -0.016 0.000 1.026 238 V CA -1.466 60.821 62.300 -0.023 0.000 0.807 238 V CB 0.777 32.589 31.823 -0.018 0.000 1.044 238 V HN 0.427 nan 8.190 nan 0.000 0.443 239 P HA 0.307 nan 4.420 nan 0.000 0.282 239 P C 0.638 177.946 177.300 0.013 0.000 1.286 239 P CA 0.347 63.438 63.100 -0.016 0.000 0.777 239 P CB 0.828 32.500 31.700 -0.046 0.000 1.184 240 T N -4.621 109.963 114.554 0.051 0.000 2.959 240 T HA 0.568 4.918 4.350 -0.000 0.000 0.254 240 T C 0.532 175.261 174.700 0.049 0.000 1.003 240 T CA 0.062 62.247 62.100 0.141 0.000 0.950 240 T CB 0.076 69.118 68.868 0.290 0.000 1.090 240 T HN 0.671 nan 8.240 nan 0.000 0.503 241 A N 1.269 124.011 122.820 -0.130 0.000 2.587 241 A HA 0.848 5.168 4.320 -0.000 0.000 0.293 241 A C -1.419 176.040 177.584 -0.208 0.000 1.087 241 A CA -1.126 50.724 52.037 -0.311 0.000 0.692 241 A CB 1.436 20.021 19.000 -0.691 0.000 1.291 241 A HN 0.321 nan 8.150 nan 0.000 0.407 242 M N 1.305 120.787 119.600 -0.196 0.000 2.457 242 M HA 0.479 4.958 4.480 -0.000 0.000 0.300 242 M C -1.410 174.747 176.300 -0.238 0.000 1.141 242 M CA -0.291 54.886 55.300 -0.205 0.000 0.901 242 M CB 2.039 34.553 32.600 -0.144 0.000 1.687 242 M HN 0.465 nan 8.290 nan 0.000 0.449 243 L N 3.160 124.147 121.223 -0.394 0.000 2.259 243 L HA 0.454 4.794 4.340 -0.000 0.000 0.288 243 L C -0.762 175.878 176.870 -0.383 0.000 1.051 243 L CA -0.735 53.816 54.840 -0.482 0.000 0.824 243 L CB 0.993 42.456 42.059 -0.993 0.000 1.206 243 L HN 0.441 nan 8.230 nan 0.000 0.429 244 V N 3.116 123.028 119.914 -0.005 0.000 2.383 244 V HA 0.210 4.330 4.120 -0.000 0.000 0.275 244 V C 1.250 177.594 176.094 0.418 0.000 1.036 244 V CA -0.049 62.340 62.300 0.148 0.000 0.889 244 V CB 1.351 33.246 31.823 0.120 0.000 0.985 244 V HN 0.925 nan 8.190 nan 0.000 0.459 245 A N 4.685 127.809 122.820 0.507 0.000 2.084 245 A HA -0.106 4.213 4.320 -0.000 0.000 0.221 245 A C 0.989 178.816 177.584 0.405 0.000 1.161 245 A CA 2.026 54.342 52.037 0.465 0.000 0.653 245 A CB -0.547 18.612 19.000 0.265 0.000 0.802 245 A HN 0.985 nan 8.150 nan 0.000 0.457 246 N N -2.999 115.951 118.700 0.416 0.000 3.204 246 N HA 0.215 4.955 4.740 -0.000 0.000 0.285 246 N C -0.799 174.889 175.510 0.295 0.000 1.536 246 N CA -0.258 53.024 53.050 0.388 0.000 0.832 246 N CB 0.029 38.779 38.487 0.437 0.000 1.645 246 N HN -0.147 nan 8.380 nan 0.000 0.586 247 D N -0.441 120.092 120.400 0.223 0.000 2.305 247 D HA 0.024 4.663 4.640 -0.000 0.000 0.206 247 D C 1.277 177.740 176.300 0.272 0.000 0.974 247 D CA 0.855 54.968 54.000 0.188 0.000 0.871 247 D CB 0.308 41.143 40.800 0.058 0.000 0.947 247 D HN 0.487 nan 8.370 nan 0.000 0.516 248 Q N 0.154 120.077 119.800 0.205 0.000 2.016 248 Q HA -0.027 4.313 4.340 -0.000 0.000 0.200 248 Q C 2.306 178.396 176.000 0.150 0.000 0.978 248 Q CA 0.887 56.780 55.803 0.150 0.000 0.833 248 Q CB -0.113 28.630 28.738 0.008 0.000 0.895 248 Q HN 0.323 nan 8.270 nan 0.000 0.427 249 M N 0.286 119.984 119.600 0.165 0.000 2.149 249 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 249 M C 2.389 178.775 176.300 0.143 0.000 1.064 249 M CA 1.406 56.790 55.300 0.139 0.000 1.102 249 M CB -0.563 32.117 32.600 0.133 0.000 1.369 249 M HN 0.198 nan 8.290 nan 0.000 0.408 250 A N 0.861 123.792 122.820 0.185 0.000 1.908 250 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 250 A C 2.129 179.826 177.584 0.189 0.000 1.181 250 A CA 1.660 53.807 52.037 0.183 0.000 0.627 250 A CB -0.900 18.226 19.000 0.209 0.000 0.818 250 A HN 0.447 nan 8.150 nan 0.000 0.445 251 L N 0.257 121.617 121.223 0.228 0.000 1.978 251 L HA -0.144 4.196 4.340 -0.000 0.000 0.218 251 L C 2.458 179.341 176.870 0.021 0.000 1.075 251 L CA 2.766 57.607 54.840 0.001 0.000 0.767 251 L CB -1.377 40.509 42.059 -0.288 0.000 0.890 251 L HN 0.343 nan 8.230 nan 0.000 0.434 252 G N -1.117 107.724 108.800 0.067 0.000 2.556 252 G HA2 -0.394 3.565 3.960 -0.000 0.000 0.220 252 G HA3 -0.394 3.565 3.960 -0.000 0.000 0.220 252 G C 1.586 176.569 174.900 0.140 0.000 1.156 252 G CA 1.664 46.851 45.100 0.145 0.000 0.766 252 G HN 0.784 nan 8.290 nan 0.000 0.583 253 A N 1.233 124.107 122.820 0.089 0.000 1.858 253 A HA -0.047 4.273 4.320 -0.000 0.000 0.216 253 A C 2.506 180.114 177.584 0.040 0.000 1.190 253 A CA 2.560 54.623 52.037 0.043 0.000 0.617 253 A CB -0.463 18.560 19.000 0.038 0.000 0.827 253 A HN 0.544 nan 8.150 nan 0.000 0.443 254 M N -1.030 118.610 119.600 0.066 0.000 2.229 254 M HA -0.041 4.439 4.480 -0.000 0.000 0.264 254 M C 2.059 178.397 176.300 0.064 0.000 1.063 254 M CA 2.124 57.460 55.300 0.060 0.000 1.114 254 M CB -0.642 32.007 32.600 0.082 0.000 1.387 254 M HN 0.348 nan 8.290 nan 0.000 0.420 255 R N 1.755 122.309 120.500 0.091 0.000 2.092 255 R HA 0.007 4.347 4.340 -0.000 0.000 0.231 255 R C 2.141 178.567 176.300 0.209 0.000 1.119 255 R CA 1.943 58.130 56.100 0.145 0.000 0.970 255 R CB -0.754 29.650 30.300 0.172 0.000 0.864 255 R HN 0.410 nan 8.270 nan 0.000 0.440 256 A N 0.818 123.717 122.820 0.133 0.000 1.855 256 A HA -0.022 4.298 4.320 -0.000 0.000 0.215 256 A C 2.273 179.806 177.584 -0.085 0.000 1.191 256 A CA 1.517 53.468 52.037 -0.142 0.000 0.613 256 A CB -0.593 18.158 19.000 -0.416 0.000 0.829 256 A HN 0.360 nan 8.150 nan 0.000 0.442 257 I N -0.141 120.402 120.570 -0.046 0.000 2.151 257 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 257 I C 2.662 178.778 176.117 -0.002 0.000 1.080 257 I CA 1.922 63.205 61.300 -0.028 0.000 1.339 257 I CB -0.771 37.222 38.000 -0.011 0.000 1.039 257 I HN 0.279 nan 8.210 nan 0.000 0.409 258 T N 0.114 114.682 114.554 0.023 0.000 2.595 258 T HA -0.209 4.141 4.350 -0.000 0.000 0.264 258 T C 1.775 176.495 174.700 0.035 0.000 1.058 258 T CA 1.610 63.729 62.100 0.032 0.000 1.166 258 T CB -0.372 68.522 68.868 0.043 0.000 0.863 258 T HN 0.411 nan 8.240 nan 0.000 0.415 259 E N 1.361 121.597 120.200 0.060 0.000 2.118 259 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 259 E C 2.180 178.802 176.600 0.036 0.000 0.992 259 E CA 1.418 57.861 56.400 0.071 0.000 0.804 259 E CB -0.184 29.607 29.700 0.151 0.000 0.741 259 E HN 0.553 nan 8.360 nan 0.000 0.458 260 S N -0.417 115.286 115.700 0.004 0.000 2.720 260 S HA 0.200 4.670 4.470 -0.000 0.000 0.222 260 S C 1.202 175.797 174.600 -0.009 0.000 0.958 260 S CA 0.192 58.381 58.200 -0.018 0.000 0.943 260 S CB 0.276 63.441 63.200 -0.058 0.000 0.779 260 S HN 0.356 nan 8.310 nan 0.000 0.526 261 G N 0.529 109.331 108.800 0.004 0.000 2.248 261 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.263 261 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.263 261 G C -0.439 174.463 174.900 0.003 0.000 1.082 261 G CA 0.024 45.127 45.100 0.005 0.000 0.863 261 G HN 0.555 nan 8.290 nan 0.000 0.495 262 L N -1.013 120.212 121.223 0.004 0.000 2.431 262 L HA 0.540 4.879 4.340 -0.000 0.000 0.266 262 L C 0.773 177.650 176.870 0.012 0.000 0.978 262 L CA -1.105 53.738 54.840 0.005 0.000 0.822 262 L CB 1.988 44.046 42.059 -0.000 0.000 1.310 262 L HN 0.195 nan 8.230 nan 0.000 0.409 263 R N 1.905 122.413 120.500 0.014 0.000 2.399 263 R HA 0.249 4.589 4.340 -0.000 0.000 0.324 263 R C -0.774 175.541 176.300 0.024 0.000 1.030 263 R CA -0.281 55.831 56.100 0.020 0.000 0.984 263 R CB 0.454 30.765 30.300 0.018 0.000 0.961 263 R HN 0.368 nan 8.270 nan 0.000 0.433 264 V N 5.042 124.972 119.914 0.028 0.000 2.637 264 V HA 0.219 4.339 4.120 -0.000 0.000 0.296 264 V C 1.462 177.579 176.094 0.038 0.000 1.046 264 V CA 1.348 63.667 62.300 0.033 0.000 1.066 264 V CB 0.972 32.819 31.823 0.040 0.000 0.968 264 V HN 1.161 nan 8.190 nan 0.000 0.483 265 G N 4.509 113.334 108.800 0.041 0.000 4.391 265 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.210 265 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.210 265 G C 1.125 176.060 174.900 0.059 0.000 1.547 265 G CA 0.377 45.507 45.100 0.050 0.000 1.103 265 G HN 1.318 nan 8.290 nan 0.000 0.637 266 A N -0.197 122.650 122.820 0.045 0.000 2.015 266 A HA 0.241 4.561 4.320 -0.000 0.000 0.219 266 A C 1.881 179.490 177.584 0.042 0.000 1.163 266 A CA 2.570 54.630 52.037 0.038 0.000 0.646 266 A CB -0.284 18.730 19.000 0.023 0.000 0.806 266 A HN 0.493 nan 8.150 nan 0.000 0.448 267 D N -1.276 119.150 120.400 0.042 0.000 2.725 267 D HA 0.271 4.910 4.640 -0.000 0.000 0.269 267 D C 0.180 176.510 176.300 0.050 0.000 1.018 267 D CA 0.721 54.743 54.000 0.036 0.000 0.956 267 D CB 0.388 41.200 40.800 0.020 0.000 1.141 267 D HN 0.329 nan 8.370 nan 0.000 0.478 268 I N 1.170 121.763 120.570 0.039 0.000 2.497 268 I HA 0.148 4.317 4.170 -0.000 0.000 0.284 268 I C -0.794 175.325 176.117 0.002 0.000 1.060 268 I CA -0.381 60.933 61.300 0.023 0.000 1.071 268 I CB 2.151 40.147 38.000 -0.006 0.000 1.216 268 I HN -0.273 nan 8.210 nan 0.000 0.442 269 S N 5.084 120.767 115.700 -0.028 0.000 2.537 269 S HA 0.569 5.039 4.470 -0.000 0.000 0.275 269 S C -0.075 174.468 174.600 -0.094 0.000 1.272 269 S CA -0.715 57.453 58.200 -0.054 0.000 1.050 269 S CB 1.849 65.009 63.200 -0.067 0.000 0.961 269 S HN 0.316 nan 8.310 nan 0.000 0.496 270 V N 2.973 122.867 119.914 -0.034 0.000 2.459 270 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 270 V C -0.369 175.724 176.094 -0.002 0.000 1.029 270 V CA -0.765 61.520 62.300 -0.024 0.000 0.874 270 V CB 1.506 33.340 31.823 0.018 0.000 0.985 270 V HN 0.693 nan 8.190 nan 0.000 0.438 271 V N 4.090 123.999 119.914 -0.009 0.000 2.350 271 V HA 0.671 4.791 4.120 -0.000 0.000 0.285 271 V C 0.846 176.997 176.094 0.095 0.000 1.014 271 V CA -0.156 62.166 62.300 0.036 0.000 0.831 271 V CB 1.253 33.103 31.823 0.045 0.000 1.000 271 V HN 0.991 nan 8.190 nan 0.000 0.433 272 G N 2.628 111.488 108.800 0.100 0.000 2.563 272 G HA2 0.445 4.405 3.960 -0.000 0.000 0.283 272 G HA3 0.445 4.405 3.960 -0.000 0.000 0.283 272 G C -1.558 173.470 174.900 0.214 0.000 1.309 272 G CA -0.237 44.962 45.100 0.166 0.000 1.022 272 G HN 0.562 nan 8.290 nan 0.000 0.501 273 Y N -0.149 120.225 120.300 0.124 0.000 2.307 273 Y HA 0.412 4.961 4.550 -0.001 0.000 0.323 273 Y C -0.080 175.863 175.900 0.071 0.000 1.100 273 Y CA -0.735 57.428 58.100 0.105 0.000 1.140 273 Y CB 1.694 40.258 38.460 0.174 0.000 1.159 273 Y HN 0.656 nan 8.280 nan 0.000 0.436 274 D N 1.923 122.390 120.400 0.110 0.000 4.144 274 D HA -0.153 4.486 4.640 -0.000 0.000 0.171 274 D C -0.254 176.116 176.300 0.117 0.000 0.408 274 D CA 1.020 55.130 54.000 0.183 0.000 0.649 274 D CB -0.775 40.199 40.800 0.291 0.000 1.612 274 D HN 0.642 nan 8.370 nan 0.000 0.293 275 D N 1.643 122.060 120.400 0.029 0.000 2.829 275 D HA -0.168 4.472 4.640 -0.000 0.000 0.219 275 D C -0.353 176.041 176.300 0.157 0.000 1.239 275 D CA 1.260 55.272 54.000 0.021 0.000 0.685 275 D CB -0.532 40.247 40.800 -0.035 0.000 0.950 275 D HN 0.133 nan 8.370 nan 0.000 0.398 276 T N 0.589 115.206 114.554 0.106 0.000 2.785 276 T HA -0.089 4.260 4.350 -0.000 0.000 0.341 276 T C 1.353 176.046 174.700 -0.011 0.000 1.093 276 T CA 0.337 62.436 62.100 -0.001 0.000 1.103 276 T CB 0.896 69.760 68.868 -0.008 0.000 1.011 276 T HN 0.429 nan 8.240 nan 0.000 0.549 277 E N 1.055 121.230 120.200 -0.042 0.000 2.038 277 E HA -0.147 4.203 4.350 -0.000 0.000 0.195 277 E C 1.739 178.332 176.600 -0.011 0.000 1.000 277 E CA 1.746 58.133 56.400 -0.021 0.000 0.803 277 E CB -0.368 29.305 29.700 -0.045 0.000 0.750 277 E HN 0.597 nan 8.360 nan 0.000 0.448 278 D N -0.582 119.833 120.400 0.025 0.000 2.170 278 D HA -0.192 4.448 4.640 -0.000 0.000 0.193 278 D C 1.921 178.210 176.300 -0.019 0.000 1.004 278 D CA 1.917 55.971 54.000 0.089 0.000 0.860 278 D CB -0.550 40.421 40.800 0.285 0.000 0.931 278 D HN 0.326 nan 8.370 nan 0.000 0.448 279 S N -0.861 114.678 115.700 -0.268 0.000 2.515 279 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 279 S C 1.768 176.139 174.600 -0.381 0.000 0.987 279 S CA 0.591 58.315 58.200 -0.793 0.000 0.936 279 S CB -0.106 62.574 63.200 -0.866 0.000 0.766 279 S HN 0.045 nan 8.310 nan 0.000 0.528 280 S N 0.346 115.957 115.700 -0.149 0.000 2.500 280 S HA -0.007 4.463 4.470 -0.000 0.000 0.239 280 S C 1.241 175.844 174.600 0.004 0.000 0.989 280 S CA 0.839 59.003 58.200 -0.059 0.000 0.951 280 S CB -0.576 62.608 63.200 -0.028 0.000 0.759 280 S HN 0.752 nan 8.310 nan 0.000 0.523 281 C N 0.174 119.510 119.300 0.060 0.000 3.336 281 C HA 0.395 4.855 4.460 -0.000 0.000 0.291 281 C C 0.384 175.537 174.990 0.272 0.000 1.363 281 C CA -1.138 57.966 59.018 0.144 0.000 1.737 281 C CB -0.973 26.846 27.740 0.133 0.000 2.274 281 C HN 0.406 nan 8.230 nan 0.000 0.663 282 Y N 1.622 121.941 120.300 0.030 0.000 2.546 282 Y HA 0.238 4.788 4.550 -0.000 0.000 0.351 282 Y C 0.575 176.492 175.900 0.028 0.000 1.266 282 Y CA -0.206 57.914 58.100 0.033 0.000 1.487 282 Y CB 0.014 38.496 38.460 0.038 0.000 1.365 282 Y HN 0.117 nan 8.280 nan 0.000 0.642 283 I N 3.886 124.557 120.570 0.168 0.000 2.420 283 I HA 0.304 4.474 4.170 -0.000 0.000 0.282 283 I C -2.314 173.854 176.117 0.086 0.000 1.019 283 I CA -1.960 59.399 61.300 0.099 0.000 1.130 283 I CB 1.212 39.245 38.000 0.056 0.000 1.262 283 I HN 0.356 nan 8.210 nan 0.000 0.454 284 P HA 0.425 nan 4.420 nan 0.000 0.277 284 P C -2.660 174.705 177.300 0.109 0.000 1.271 284 P CA -1.760 61.389 63.100 0.081 0.000 0.795 284 P CB -0.112 31.624 31.700 0.060 0.000 1.101 285 P HA 0.176 nan 4.420 nan 0.000 0.274 285 P C -0.883 176.435 177.300 0.031 0.000 1.231 285 P CA -0.233 62.908 63.100 0.068 0.000 0.790 285 P CB 0.327 32.047 31.700 0.033 0.000 0.951 286 L N 2.861 124.071 121.223 -0.022 0.000 2.265 286 L HA 0.296 4.636 4.340 -0.000 0.000 0.288 286 L C -0.225 176.620 176.870 -0.041 0.000 1.058 286 L CA 0.262 55.088 54.840 -0.023 0.000 0.809 286 L CB 0.127 42.142 42.059 -0.073 0.000 1.179 286 L HN 0.283 nan 8.230 nan 0.000 0.429 287 T N 3.888 118.433 114.554 -0.014 0.000 2.817 287 T HA 0.371 4.721 4.350 -0.000 0.000 0.295 287 T C 0.208 174.881 174.700 -0.045 0.000 0.958 287 T CA 0.297 62.375 62.100 -0.037 0.000 1.157 287 T CB 0.193 69.059 68.868 -0.002 0.000 0.898 287 T HN 0.816 nan 8.240 nan 0.000 0.536 288 T N 1.939 116.440 114.554 -0.089 0.000 2.711 288 T HA 0.559 4.909 4.350 -0.000 0.000 0.302 288 T C -1.456 173.134 174.700 -0.183 0.000 1.373 288 T CA -0.771 61.271 62.100 -0.096 0.000 1.000 288 T CB 0.812 69.637 68.868 -0.072 0.000 1.483 288 T HN 0.403 nan 8.240 nan 0.000 0.499 289 I N 2.796 123.197 120.570 -0.281 0.000 2.361 289 I HA 0.366 4.535 4.170 -0.000 0.000 0.282 289 I C 0.193 176.057 176.117 -0.421 0.000 1.075 289 I CA -0.562 60.462 61.300 -0.460 0.000 1.205 289 I CB 0.914 38.397 38.000 -0.860 0.000 1.406 289 I HN 0.490 nan 8.210 nan 0.000 0.481 290 K N 5.976 126.195 120.400 -0.302 0.000 2.466 290 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 290 K C -0.394 175.915 176.600 -0.485 0.000 1.048 290 K CA 0.444 56.550 56.287 -0.303 0.000 1.088 290 K CB 0.409 32.776 32.500 -0.221 0.000 0.884 290 K HN 0.485 nan 8.250 nan 0.000 0.478 291 Q N 3.143 122.482 119.800 -0.768 0.000 2.290 291 Q HA 0.088 4.428 4.340 -0.000 0.000 0.259 291 Q C -1.106 174.055 176.000 -1.397 0.000 0.941 291 Q CA -0.749 54.270 55.803 -1.307 0.000 0.912 291 Q CB 1.490 29.048 28.738 -1.968 0.000 1.244 291 Q HN 0.557 nan 8.270 nan 0.000 0.441 292 D N 2.914 122.903 120.400 -0.684 0.000 2.435 292 D HA 0.040 4.679 4.640 -0.000 0.000 0.230 292 D C -0.012 176.189 176.300 -0.165 0.000 1.215 292 D CA 0.014 53.805 54.000 -0.349 0.000 0.947 292 D CB 0.117 40.864 40.800 -0.089 0.000 1.048 292 D HN 0.438 nan 8.370 nan 0.000 0.512 293 F N 1.927 121.930 119.950 0.088 0.000 2.234 293 F HA -0.061 4.467 4.527 0.001 0.000 0.299 293 F C 1.893 177.755 175.800 0.104 0.000 1.087 293 F CA 0.317 58.409 58.000 0.152 0.000 1.340 293 F CB -0.388 38.656 39.000 0.073 0.000 1.031 293 F HN 0.240 nan 8.300 nan 0.000 0.500 294 R N 1.129 121.771 120.500 0.237 0.000 3.701 294 R HA 0.372 4.711 4.340 -0.000 0.000 0.210 294 R C -0.305 176.050 176.300 0.092 0.000 1.598 294 R CA 0.204 56.386 56.100 0.136 0.000 1.427 294 R CB 0.131 30.490 30.300 0.099 0.000 1.339 294 R HN 0.425 nan 8.270 nan 0.000 0.720 295 L N 1.343 122.625 121.223 0.099 0.000 1.465 295 L HA 0.041 4.381 4.340 -0.000 0.000 0.144 295 L C 1.066 177.963 176.870 0.046 0.000 1.333 295 L CA 0.326 55.203 54.840 0.061 0.000 1.203 295 L CB -0.545 41.551 42.059 0.061 0.000 2.504 295 L HN 0.342 nan 8.230 nan 0.000 0.485 296 L N 0.887 122.156 121.223 0.078 0.000 2.127 296 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 296 L C 1.981 178.879 176.870 0.047 0.000 1.089 296 L CA 2.432 57.276 54.840 0.007 0.000 0.757 296 L CB -0.853 41.239 42.059 0.055 0.000 0.899 296 L HN 0.443 nan 8.230 nan 0.000 0.434 297 G N -0.852 108.007 108.800 0.099 0.000 2.666 297 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.215 297 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.215 297 G C 1.221 176.141 174.900 0.034 0.000 1.294 297 G CA 0.978 46.120 45.100 0.069 0.000 0.811 297 G HN 0.600 nan 8.290 nan 0.000 0.594 298 Q N 0.223 120.043 119.800 0.032 0.000 1.900 298 Q HA -0.191 4.149 4.340 -0.000 0.000 0.219 298 Q C 2.473 178.475 176.000 0.002 0.000 1.012 298 Q CA 3.805 59.617 55.803 0.015 0.000 0.876 298 Q CB -1.433 27.314 28.738 0.015 0.000 0.952 298 Q HN 0.436 nan 8.270 nan 0.000 0.419 299 T N -0.635 113.917 114.554 -0.005 0.000 2.721 299 T HA -0.296 4.054 4.350 -0.000 0.000 0.268 299 T C 2.149 176.835 174.700 -0.022 0.000 1.038 299 T CA 2.149 64.239 62.100 -0.017 0.000 1.145 299 T CB -1.115 67.735 68.868 -0.030 0.000 0.858 299 T HN 0.589 nan 8.240 nan 0.000 0.459 300 S N 1.313 116.997 115.700 -0.027 0.000 2.368 300 S HA -0.073 4.397 4.470 -0.000 0.000 0.224 300 S C 2.090 176.679 174.600 -0.020 0.000 1.029 300 S CA 0.982 59.165 58.200 -0.028 0.000 0.988 300 S CB -1.002 62.177 63.200 -0.034 0.000 0.838 300 S HN 0.395 nan 8.310 nan 0.000 0.462 301 V N 4.327 124.233 119.914 -0.012 0.000 2.233 301 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 301 V C 2.643 178.731 176.094 -0.010 0.000 1.050 301 V CA 2.245 64.539 62.300 -0.011 0.000 1.010 301 V CB -0.926 30.895 31.823 -0.004 0.000 0.637 301 V HN 0.767 nan 8.190 nan 0.000 0.444 302 D N -0.437 119.958 120.400 -0.008 0.000 2.363 302 D HA -0.149 4.490 4.640 -0.000 0.000 0.220 302 D C 2.045 178.340 176.300 -0.008 0.000 0.994 302 D CA 0.516 54.512 54.000 -0.007 0.000 0.890 302 D CB -0.304 40.494 40.800 -0.004 0.000 0.906 302 D HN 0.358 nan 8.370 nan 0.000 0.530 303 R N 0.100 120.593 120.500 -0.011 0.000 2.062 303 R HA -0.019 4.320 4.340 -0.000 0.000 0.229 303 R C 2.181 178.476 176.300 -0.008 0.000 1.128 303 R CA 0.371 56.465 56.100 -0.009 0.000 0.960 303 R CB -0.411 29.882 30.300 -0.012 0.000 0.855 303 R HN 0.139 nan 8.270 nan 0.000 0.432 304 L N 1.424 122.640 121.223 -0.012 0.000 2.447 304 L HA -0.163 4.177 4.340 -0.000 0.000 0.225 304 L C 1.903 178.767 176.870 -0.010 0.000 1.148 304 L CA 1.167 55.999 54.840 -0.013 0.000 0.808 304 L CB -0.252 41.794 42.059 -0.022 0.000 0.928 304 L HN 0.243 nan 8.230 nan 0.000 0.448 305 L N -0.957 120.261 121.223 -0.008 0.000 2.062 305 L HA -0.145 4.195 4.340 -0.000 0.000 0.202 305 L C 2.434 179.301 176.870 -0.005 0.000 1.079 305 L CA 1.702 56.538 54.840 -0.007 0.000 0.755 305 L CB -0.973 41.083 42.059 -0.006 0.000 0.913 305 L HN 0.425 nan 8.230 nan 0.000 0.445 306 Q N -0.389 119.408 119.800 -0.004 0.000 2.291 306 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 306 Q C 1.942 177.941 176.000 -0.001 0.000 0.976 306 Q CA 1.338 57.139 55.803 -0.002 0.000 0.875 306 Q CB -0.534 28.203 28.738 -0.002 0.000 0.927 306 Q HN 0.394 nan 8.270 nan 0.000 0.450 307 L N -0.270 120.953 121.223 -0.001 0.000 2.240 307 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 307 L C 2.258 179.129 176.870 0.001 0.000 1.106 307 L CA 0.768 55.609 54.840 0.002 0.000 0.793 307 L CB -0.128 41.933 42.059 0.003 0.000 0.927 307 L HN 0.264 nan 8.230 nan 0.000 0.446 308 S N -0.705 114.994 115.700 -0.002 0.000 2.357 308 S HA -0.191 4.278 4.470 -0.000 0.000 0.221 308 S C 1.827 176.427 174.600 -0.001 0.000 1.031 308 S CA 1.198 59.397 58.200 -0.002 0.000 0.982 308 S CB -0.011 63.186 63.200 -0.005 0.000 0.853 308 S HN 0.528 nan 8.310 nan 0.000 0.458 309 Q N -0.282 119.518 119.800 -0.001 0.000 2.291 309 Q HA 0.135 4.474 4.340 -0.000 0.000 0.205 309 Q C 1.072 177.073 176.000 0.001 0.000 0.970 309 Q CA 0.646 56.449 55.803 -0.000 0.000 0.876 309 Q CB -0.056 28.682 28.738 -0.001 0.000 0.935 309 Q HN 0.629 nan 8.270 nan 0.000 0.455 310 G N 1.256 110.057 108.800 0.002 0.000 2.392 310 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 310 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 310 G C -0.129 174.772 174.900 0.003 0.000 1.097 310 G CA 0.014 45.116 45.100 0.003 0.000 0.840 310 G HN 0.299 nan 8.290 nan 0.000 0.492 311 Q N -0.712 119.089 119.800 0.002 0.000 2.088 311 Q HA 0.583 4.923 4.340 -0.000 0.000 0.270 311 Q C 0.921 176.922 176.000 0.002 0.000 0.854 311 Q CA 0.732 56.536 55.803 0.002 0.000 1.104 311 Q CB 0.324 29.063 28.738 0.001 0.000 1.251 311 Q HN 2.223 nan 8.270 nan 0.000 0.436 312 A N -0.916 121.905 122.820 0.003 0.000 6.641 312 A HA -0.221 4.098 4.320 -0.000 0.000 0.244 312 A C -0.592 176.994 177.584 0.002 0.000 2.164 312 A CA 0.465 52.504 52.037 0.003 0.000 0.704 312 A CB -1.106 17.895 19.000 0.002 0.000 0.982 312 A HN 0.434 nan 8.150 nan 0.000 0.376 313 V N 0.814 120.729 119.914 0.002 0.000 2.509 313 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 313 V C 1.106 177.203 176.094 0.005 0.000 1.047 313 V CA 0.177 62.478 62.300 0.003 0.000 0.952 313 V CB 1.338 33.161 31.823 0.000 0.000 0.988 313 V HN 0.745 nan 8.190 nan 0.000 0.469 314 K N 4.712 125.115 120.400 0.005 0.000 3.100 314 K HA 0.353 4.673 4.320 -0.000 0.000 0.256 314 K C 0.478 177.082 176.600 0.007 0.000 1.146 314 K CA 0.493 56.784 56.287 0.008 0.000 1.233 314 K CB 0.036 32.540 32.500 0.006 0.000 1.226 314 K HN 0.934 nan 8.250 nan 0.000 0.442 315 G N 0.610 109.414 108.800 0.007 0.000 3.206 315 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.146 315 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.146 315 G C -1.431 173.472 174.900 0.005 0.000 1.214 315 G CA -0.437 44.665 45.100 0.003 0.000 1.297 315 G HN 0.323 nan 8.290 nan 0.000 0.659 316 N N 0.431 119.131 118.700 -0.000 0.000 2.352 316 N HA 0.465 5.205 4.740 -0.000 0.000 0.291 316 N C -1.199 174.308 175.510 -0.005 0.000 1.040 316 N CA -0.427 52.621 53.050 -0.003 0.000 0.864 316 N CB 1.959 40.443 38.487 -0.006 0.000 1.440 316 N HN 0.402 nan 8.380 nan 0.000 0.483 317 Q N 2.633 122.424 119.800 -0.015 0.000 2.333 317 Q HA 0.398 4.738 4.340 -0.000 0.000 0.265 317 Q C -0.662 175.318 176.000 -0.033 0.000 0.989 317 Q CA -0.760 55.030 55.803 -0.022 0.000 0.842 317 Q CB 2.186 30.906 28.738 -0.031 0.000 1.262 317 Q HN 0.529 nan 8.270 nan 0.000 0.451 318 L N 3.153 124.369 121.223 -0.011 0.000 2.349 318 L HA 0.332 4.671 4.340 -0.000 0.000 0.275 318 L C -0.433 176.427 176.870 -0.016 0.000 1.115 318 L CA -0.138 54.703 54.840 0.001 0.000 0.820 318 L CB 0.572 42.657 42.059 0.042 0.000 1.135 318 L HN 0.403 nan 8.230 nan 0.000 0.445 319 L N 5.284 126.491 121.223 -0.028 0.000 2.325 319 L HA 0.565 4.904 4.340 -0.000 0.000 0.278 319 L C -2.065 174.868 176.870 0.105 0.000 1.023 319 L CA -1.828 53.015 54.840 0.005 0.000 0.811 319 L CB 1.968 43.968 42.059 -0.098 0.000 1.249 319 L HN 0.413 nan 8.230 nan 0.000 0.431 320 P HA 0.284 nan 4.420 nan 0.000 0.278 320 P C -0.930 176.397 177.300 0.045 0.000 1.266 320 P CA -0.253 62.877 63.100 0.049 0.000 0.807 320 P CB 1.910 33.618 31.700 0.014 0.000 1.094 321 V N -2.574 117.329 119.914 -0.020 0.000 3.145 321 V HA 0.916 5.035 4.120 -0.000 0.000 0.311 321 V C -0.480 175.544 176.094 -0.116 0.000 1.238 321 V CA -0.958 61.283 62.300 -0.098 0.000 1.066 321 V CB 1.255 32.981 31.823 -0.161 0.000 1.144 321 V HN 0.811 nan 8.190 nan 0.000 0.465 322 S N 0.308 115.909 115.700 -0.165 0.000 2.579 322 S HA 0.744 5.213 4.470 -0.000 0.000 0.272 322 S C -1.240 173.247 174.600 -0.188 0.000 1.141 322 S CA -0.630 57.481 58.200 -0.148 0.000 0.843 322 S CB 1.610 64.736 63.200 -0.124 0.000 1.122 322 S HN 1.548 nan 8.310 nan 0.000 0.468 323 L N 2.079 123.197 121.223 -0.175 0.000 2.264 323 L HA 0.672 5.011 4.340 -0.000 0.000 0.289 323 L C -1.126 175.634 176.870 -0.183 0.000 1.044 323 L CA -0.368 54.350 54.840 -0.204 0.000 0.807 323 L CB 1.052 42.971 42.059 -0.235 0.000 1.192 323 L HN 0.614 nan 8.230 nan 0.000 0.425 324 V N 6.058 125.869 119.914 -0.171 0.000 2.334 324 V HA 0.274 4.393 4.120 -0.000 0.000 0.267 324 V C 0.074 176.087 176.094 -0.135 0.000 1.040 324 V CA -0.714 61.505 62.300 -0.134 0.000 0.866 324 V CB 0.419 32.174 31.823 -0.112 0.000 1.019 324 V HN 0.760 nan 8.190 nan 0.000 0.468 325 K N 5.567 125.886 120.400 -0.134 0.000 2.276 325 K HA 0.608 4.928 4.320 -0.000 0.000 0.285 325 K C -0.173 176.392 176.600 -0.060 0.000 1.062 325 K CA -0.599 55.610 56.287 -0.130 0.000 0.918 325 K CB 1.835 34.249 32.500 -0.143 0.000 1.055 325 K HN 0.488 nan 8.250 nan 0.000 0.477 326 R N 1.964 122.444 120.500 -0.033 0.000 2.520 326 R HA 0.266 4.605 4.340 -0.000 0.000 0.108 326 R C 0.322 176.632 176.300 0.017 0.000 1.329 326 R CA -0.543 55.551 56.100 -0.010 0.000 1.130 326 R CB 0.494 30.784 30.300 -0.018 0.000 0.965 326 R HN 0.440 nan 8.270 nan 0.000 0.405 327 K N 0.707 121.123 120.400 0.026 0.000 2.619 327 K HA 0.165 4.485 4.320 -0.000 0.000 0.201 327 K C -0.518 176.110 176.600 0.047 0.000 1.090 327 K CA 0.180 56.489 56.287 0.037 0.000 1.063 327 K CB 1.699 34.219 32.500 0.033 0.000 0.810 327 K HN 0.468 nan 8.250 nan 0.000 0.506 328 T N -1.828 112.757 114.554 0.051 0.000 3.288 328 T HA 0.094 4.443 4.350 -0.000 0.000 0.293 328 T C 0.112 174.847 174.700 0.057 0.000 1.008 328 T CA -0.429 61.703 62.100 0.053 0.000 0.929 328 T CB 0.242 69.143 68.868 0.055 0.000 1.152 328 T HN 0.014 nan 8.240 nan 0.000 0.517 329 T N 0.498 115.100 114.554 0.081 0.000 2.991 329 T HA 0.815 5.164 4.350 -0.000 0.000 0.303 329 T C -0.839 173.925 174.700 0.106 0.000 1.015 329 T CA -0.722 61.443 62.100 0.108 0.000 1.007 329 T CB 2.179 71.177 68.868 0.216 0.000 1.034 329 T HN 0.225 nan 8.240 nan 0.000 0.446 330 L N 0.000 121.288 121.223 0.109 0.000 2.949 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 330 L CA 0.000 54.886 54.840 0.076 0.000 0.813 330 L CB 0.000 42.094 42.059 0.058 0.000 0.961 330 L HN 0.000 nan 8.230 nan 0.000 0.502