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 3io5_1_A DATA FIRST_RESID 31 DATA SEQUENCE VVRTKIPMMN IALSGEITGG MQSGLLILAG PSKSFKSNFG LTMVSSYMRQ DATA SEQUENCE YPDAVCLFYD SEFGITPAYL RSMGVDPERV IHTPVQSLEQ LRIDMVNQLD DATA SEQUENCE AIERGEKVVV FIDSLGNLAS KXXXXXXXXX XXXXXMTRAK TMKSLFRIVT DATA SEQUENCE PYFSTKNIPC IAINHTXXXX XXXXXXXXXX XTGPMYSADT VFIIGKRXXX DATA SEQUENCE XXXXXXXYQF VLNVEKSRTV KEKSKFFIDV KFDGGIDPYS GLLDMALELG DATA SEQUENCE FVVKPKNGWY AREFLDEETG EMIREEKSWR AKDTNCTTFW GPLFKHQPFR DATA SEQUENCE DAIKRAYQLG 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.068 176.094 -0.043 0.000 1.182 31 V CA 0.000 62.293 62.300 -0.011 0.000 1.235 31 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 32 V N 5.429 125.329 119.914 -0.025 0.000 2.266 32 V HA 0.466 4.586 4.120 -0.000 0.000 0.271 32 V C 0.472 176.537 176.094 -0.049 0.000 1.032 32 V CA -0.575 61.689 62.300 -0.059 0.000 0.806 32 V CB 1.210 33.044 31.823 0.018 0.000 1.052 32 V HN 0.934 nan 8.190 nan 0.000 0.449 33 R N 2.066 122.519 120.500 -0.079 0.000 2.500 33 R HA 0.694 5.033 4.340 -0.000 0.000 0.277 33 R C 0.222 176.475 176.300 -0.079 0.000 1.026 33 R CA -0.294 55.759 56.100 -0.079 0.000 1.058 33 R CB 1.478 31.724 30.300 -0.089 0.000 1.078 33 R HN 0.547 nan 8.270 nan 0.000 0.509 34 T N -1.909 112.596 114.554 -0.082 0.000 2.852 34 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 34 T C 1.359 176.007 174.700 -0.087 0.000 0.993 34 T CA -0.092 61.961 62.100 -0.078 0.000 0.933 34 T CB 1.001 69.824 68.868 -0.076 0.000 1.187 34 T HN 0.713 nan 8.240 nan 0.000 0.559 35 K N -0.263 120.087 120.400 -0.083 0.000 2.418 35 K HA 0.319 4.639 4.320 -0.000 0.000 0.195 35 K C 1.004 177.529 176.600 -0.125 0.000 1.035 35 K CA 0.412 56.644 56.287 -0.091 0.000 1.003 35 K CB -0.506 31.946 32.500 -0.080 0.000 0.793 35 K HN 0.673 nan 8.250 nan 0.000 0.494 36 I N 1.247 121.735 120.570 -0.136 0.000 2.306 36 I HA 0.244 4.414 4.170 -0.000 0.000 0.288 36 I C -2.324 173.677 176.117 -0.193 0.000 1.036 36 I CA -2.990 58.207 61.300 -0.171 0.000 1.221 36 I CB 1.018 38.916 38.000 -0.171 0.000 1.385 36 I HN -0.163 nan 8.210 nan 0.000 0.472 37 P HA -0.149 nan 4.420 nan 0.000 0.216 37 P C 1.880 179.006 177.300 -0.290 0.000 1.150 37 P CA 1.118 64.078 63.100 -0.234 0.000 0.837 37 P CB 0.258 31.834 31.700 -0.208 0.000 0.786 38 M N -1.896 117.538 119.600 -0.277 0.000 2.213 38 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 38 M C 1.876 177.876 176.300 -0.500 0.000 1.062 38 M CA 1.791 56.877 55.300 -0.358 0.000 1.105 38 M CB -0.950 31.507 32.600 -0.237 0.000 1.385 38 M HN -0.151 nan 8.290 nan 0.000 0.417 39 M N -0.271 119.101 119.600 -0.379 0.000 2.132 39 M HA -0.158 4.322 4.480 -0.000 0.000 0.263 39 M C 1.678 177.781 176.300 -0.328 0.000 1.065 39 M CA 1.331 56.413 55.300 -0.364 0.000 1.122 39 M CB -1.381 31.075 32.600 -0.240 0.000 1.365 39 M HN 0.276 nan 8.290 nan 0.000 0.411 40 N N 0.906 119.439 118.700 -0.278 0.000 2.137 40 N HA -0.128 4.611 4.740 -0.000 0.000 0.190 40 N C 1.736 177.063 175.510 -0.305 0.000 1.017 40 N CA 1.359 54.267 53.050 -0.237 0.000 0.859 40 N CB -0.515 37.846 38.487 -0.210 0.000 1.002 40 N HN 0.421 nan 8.380 nan 0.000 0.428 41 I N 0.909 121.208 120.570 -0.452 0.000 2.233 41 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 41 I C 2.329 178.007 176.117 -0.733 0.000 1.093 41 I CA 0.912 61.884 61.300 -0.547 0.000 1.380 41 I CB -0.309 37.318 38.000 -0.621 0.000 1.067 41 I HN 0.042 nan 8.210 nan 0.000 0.413 42 A N 0.861 123.032 122.820 -1.082 0.000 1.933 42 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 42 A C 2.286 179.744 177.584 -0.210 0.000 1.175 42 A CA 1.445 52.862 52.037 -1.034 0.000 0.628 42 A CB -0.746 17.523 19.000 -1.217 0.000 0.814 42 A HN 0.391 nan 8.150 nan 0.000 0.444 43 L N -0.509 120.660 121.223 -0.089 0.000 2.131 43 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 43 L C 2.445 179.310 176.870 -0.008 0.000 1.087 43 L CA 1.591 56.473 54.840 0.069 0.000 0.767 43 L CB -0.092 41.974 42.059 0.011 0.000 0.917 43 L HN 0.581 nan 8.230 nan 0.000 0.441 44 S N -2.719 112.936 115.700 -0.075 0.000 2.728 44 S HA 0.312 4.781 4.470 -0.000 0.000 0.257 44 S C 1.293 175.867 174.600 -0.043 0.000 1.060 44 S CA 0.337 58.506 58.200 -0.051 0.000 1.126 44 S CB 1.263 64.425 63.200 -0.063 0.000 1.099 44 S HN 0.408 nan 8.310 nan 0.000 0.617 45 G N 1.706 110.466 108.800 -0.066 0.000 2.176 45 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.253 45 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.253 45 G C -0.269 174.615 174.900 -0.028 0.000 0.979 45 G CA 0.335 45.434 45.100 -0.000 0.000 0.641 45 G HN 0.975 nan 8.290 nan 0.000 0.530 46 E N -1.103 119.037 120.200 -0.099 0.000 2.356 46 E HA 0.677 5.027 4.350 -0.000 0.000 0.275 46 E C 0.777 177.265 176.600 -0.187 0.000 0.904 46 E CA -1.088 55.238 56.400 -0.123 0.000 0.757 46 E CB 1.327 30.972 29.700 -0.092 0.000 1.232 46 E HN 0.135 nan 8.360 nan 0.000 0.442 47 I N 1.787 122.217 120.570 -0.233 0.000 2.315 47 I HA -0.217 3.953 4.170 -0.000 0.000 0.251 47 I C 1.981 177.944 176.117 -0.256 0.000 1.125 47 I CA 2.031 63.140 61.300 -0.318 0.000 1.392 47 I CB 0.097 37.831 38.000 -0.443 0.000 1.065 47 I HN 0.830 nan 8.210 nan 0.000 0.424 48 T N -0.564 113.882 114.554 -0.180 0.000 3.105 48 T HA 0.363 4.713 4.350 -0.000 0.000 0.253 48 T C 0.749 175.387 174.700 -0.104 0.000 1.047 48 T CA 0.231 62.253 62.100 -0.129 0.000 0.944 48 T CB -0.758 68.054 68.868 -0.093 0.000 1.016 48 T HN 0.359 nan 8.240 nan 0.000 0.544 49 G N -0.685 108.046 108.800 -0.114 0.000 2.568 49 G HA2 0.705 4.665 3.960 -0.000 0.000 0.293 49 G HA3 0.705 4.665 3.960 -0.000 0.000 0.293 49 G C 0.064 174.910 174.900 -0.091 0.000 1.347 49 G CA -0.195 44.852 45.100 -0.088 0.000 1.039 49 G HN 0.549 nan 8.290 nan 0.000 0.523 50 G N -1.603 107.157 108.800 -0.067 0.000 2.570 50 G HA2 0.511 4.471 3.960 -0.000 0.000 0.310 50 G HA3 0.511 4.471 3.960 -0.000 0.000 0.310 50 G C -0.294 174.588 174.900 -0.030 0.000 1.266 50 G CA -0.372 44.694 45.100 -0.055 0.000 0.825 50 G HN 0.971 nan 8.290 nan 0.000 0.483 51 M N 0.233 119.828 119.600 -0.008 0.000 2.241 51 M HA 0.602 5.082 4.480 -0.000 0.000 0.335 51 M C -0.454 175.854 176.300 0.015 0.000 1.122 51 M CA -0.219 55.079 55.300 -0.004 0.000 1.164 51 M CB 0.864 33.471 32.600 0.011 0.000 1.459 51 M HN 0.447 nan 8.290 nan 0.000 0.461 52 Q N 1.430 121.221 119.800 -0.015 0.000 2.359 52 Q HA 0.477 4.817 4.340 -0.000 0.000 0.275 52 Q C -0.406 175.583 176.000 -0.018 0.000 1.082 52 Q CA -0.790 55.013 55.803 -0.001 0.000 0.849 52 Q CB 1.471 30.197 28.738 -0.020 0.000 1.377 52 Q HN 0.954 nan 8.270 nan 0.000 0.452 53 S N -0.424 115.280 115.700 0.007 0.000 2.569 53 S HA 0.502 4.972 4.470 -0.000 0.000 0.274 53 S C 0.569 175.147 174.600 -0.037 0.000 1.353 53 S CA 0.660 58.854 58.200 -0.010 0.000 1.023 53 S CB 0.229 63.453 63.200 0.040 0.000 0.876 53 S HN 1.158 nan 8.310 nan 0.000 0.540 54 G N 0.152 108.920 108.800 -0.055 0.000 2.408 54 G HA2 0.184 4.144 3.960 -0.000 0.000 0.682 54 G HA3 0.184 4.144 3.960 -0.000 0.000 0.682 54 G C -1.318 173.423 174.900 -0.264 0.000 1.303 54 G CA -0.454 44.617 45.100 -0.048 0.000 0.966 54 G HN 1.503 nan 8.290 nan 0.000 0.560 55 L N 0.138 121.255 121.223 -0.177 0.000 2.265 55 L HA 0.835 5.175 4.340 -0.000 0.000 0.288 55 L C -0.108 176.573 176.870 -0.315 0.000 1.058 55 L CA -0.864 53.787 54.840 -0.314 0.000 0.809 55 L CB 1.109 43.044 42.059 -0.206 0.000 1.179 55 L HN 0.968 nan 8.230 nan 0.000 0.429 56 L N 6.668 127.681 121.223 -0.350 0.000 2.296 56 L HA 0.604 4.943 4.340 -0.000 0.000 0.286 56 L C -0.989 175.683 176.870 -0.331 0.000 1.023 56 L CA -0.153 54.465 54.840 -0.370 0.000 0.812 56 L CB 1.146 42.970 42.059 -0.391 0.000 1.223 56 L HN 0.434 nan 8.230 nan 0.000 0.421 57 I N 6.100 126.480 120.570 -0.317 0.000 2.377 57 I HA 0.289 4.459 4.170 -0.000 0.000 0.293 57 I C -0.770 175.254 176.117 -0.154 0.000 0.987 57 I CA -0.653 60.513 61.300 -0.223 0.000 1.185 57 I CB 1.601 39.487 38.000 -0.190 0.000 1.341 57 I HN 0.440 nan 8.210 nan 0.000 0.455 58 L N 5.916 127.093 121.223 -0.076 0.000 2.276 58 L HA 0.632 4.972 4.340 -0.000 0.000 0.286 58 L C 0.256 177.136 176.870 0.018 0.000 1.024 58 L CA -0.365 54.501 54.840 0.043 0.000 0.826 58 L CB 0.974 43.095 42.059 0.102 0.000 1.211 58 L HN 0.730 nan 8.230 nan 0.000 0.422 59 A N 2.199 125.055 122.820 0.061 0.000 2.380 59 A HA 1.030 5.350 4.320 -0.000 0.000 0.315 59 A C -0.028 177.611 177.584 0.091 0.000 1.101 59 A CA 0.092 52.152 52.037 0.039 0.000 0.771 59 A CB 1.806 20.820 19.000 0.023 0.000 1.287 59 A HN 0.902 nan 8.150 nan 0.000 0.436 60 G N 0.009 108.864 108.800 0.093 0.000 2.356 60 G HA2 0.449 4.409 3.960 -0.000 0.000 0.300 60 G HA3 0.449 4.409 3.960 -0.000 0.000 0.300 60 G C -3.611 171.379 174.900 0.150 0.000 1.331 60 G CA -0.653 44.525 45.100 0.131 0.000 0.905 60 G HN 0.606 nan 8.290 nan 0.000 0.587 61 P HA 0.313 nan 4.420 nan 0.000 0.269 61 P C 0.671 178.056 177.300 0.141 0.000 1.215 61 P CA 0.071 63.250 63.100 0.131 0.000 0.780 61 P CB 0.730 32.500 31.700 0.117 0.000 0.898 62 S N 1.198 116.937 115.700 0.066 0.000 2.584 62 S HA 0.185 4.655 4.470 -0.000 0.000 0.270 62 S C 0.067 174.634 174.600 -0.056 0.000 1.346 62 S CA -0.433 57.718 58.200 -0.081 0.000 1.018 62 S CB -0.228 62.736 63.200 -0.394 0.000 0.899 62 S HN 0.460 nan 8.310 nan 0.000 0.542 63 K N -0.218 120.105 120.400 -0.129 0.000 3.192 63 K HA -0.115 4.205 4.320 -0.000 0.000 0.278 63 K C -0.042 176.537 176.600 -0.034 0.000 1.164 63 K CA 0.857 57.056 56.287 -0.146 0.000 0.816 63 K CB -2.548 29.906 32.500 -0.077 0.000 1.256 63 K HN 0.617 nan 8.250 nan 0.000 0.497 64 S N -0.284 115.381 115.700 -0.058 0.000 2.602 64 S HA 0.295 4.765 4.470 -0.000 0.000 0.240 64 S C 0.295 174.567 174.600 -0.546 0.000 0.992 64 S CA -0.352 57.795 58.200 -0.087 0.000 0.971 64 S CB -0.239 63.020 63.200 0.098 0.000 0.855 64 S HN 0.416 nan 8.310 nan 0.000 0.481 65 F N 1.263 120.871 119.950 -0.571 0.000 2.988 65 F HA -0.303 4.224 4.527 -0.000 0.000 0.287 65 F C 1.477 176.518 175.800 -1.265 0.000 0.781 65 F CA 0.431 57.920 58.000 -0.851 0.000 1.221 65 F CB -1.809 36.622 39.000 -0.947 0.000 1.392 65 F HN 0.205 nan 8.300 nan 0.000 0.425 66 K N 0.192 120.269 120.400 -0.539 0.000 2.002 66 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 66 K C 2.013 178.529 176.600 -0.140 0.000 1.048 66 K CA 1.895 58.034 56.287 -0.247 0.000 0.930 66 K CB -0.393 32.102 32.500 -0.009 0.000 0.714 66 K HN 0.497 nan 8.250 nan 0.000 0.438 67 S N 1.372 117.035 115.700 -0.062 0.000 2.423 67 S HA -0.092 4.378 4.470 -0.000 0.000 0.231 67 S C 1.662 176.261 174.600 -0.001 0.000 1.014 67 S CA 0.954 59.209 58.200 0.093 0.000 0.965 67 S CB -0.365 62.940 63.200 0.175 0.000 0.785 67 S HN 0.242 nan 8.310 nan 0.000 0.495 68 N N 1.163 119.800 118.700 -0.104 0.000 2.142 68 N HA -0.014 4.726 4.740 -0.000 0.000 0.186 68 N C 1.256 176.780 175.510 0.024 0.000 1.023 68 N CA 1.337 54.366 53.050 -0.036 0.000 0.852 68 N CB -0.382 38.167 38.487 0.102 0.000 0.998 68 N HN 0.386 nan 8.380 nan 0.000 0.424 69 F N 1.393 121.382 119.950 0.065 0.000 2.134 69 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 69 F C 2.721 178.521 175.800 -0.000 0.000 1.097 69 F CA 0.625 58.641 58.000 0.027 0.000 1.264 69 F CB -1.507 37.525 39.000 0.052 0.000 1.001 69 F HN 0.027 nan 8.300 nan 0.000 0.479 70 G N 0.313 109.238 108.800 0.207 0.000 2.446 70 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 70 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 70 G C 1.865 176.619 174.900 -0.243 0.000 1.168 70 G CA 0.909 46.088 45.100 0.133 0.000 0.771 70 G HN 0.355 nan 8.290 nan 0.000 0.551 71 L N 0.316 121.316 121.223 -0.372 0.000 2.156 71 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 71 L C 3.192 179.900 176.870 -0.270 0.000 1.095 71 L CA 1.300 55.819 54.840 -0.535 0.000 0.770 71 L CB -0.585 41.176 42.059 -0.498 0.000 0.914 71 L HN 0.184 nan 8.230 nan 0.000 0.439 72 T N -0.177 114.311 114.554 -0.111 0.000 2.720 72 T HA -0.254 4.096 4.350 -0.000 0.000 0.268 72 T C 1.908 176.570 174.700 -0.063 0.000 1.037 72 T CA 1.582 63.653 62.100 -0.049 0.000 1.144 72 T CB -0.171 68.717 68.868 0.034 0.000 0.864 72 T HN 0.247 nan 8.240 nan 0.000 0.444 73 M N 0.348 119.912 119.600 -0.060 0.000 2.132 73 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 73 M C 2.501 178.767 176.300 -0.057 0.000 1.065 73 M CA 1.175 56.449 55.300 -0.043 0.000 1.122 73 M CB -0.548 32.038 32.600 -0.024 0.000 1.365 73 M HN 0.082 nan 8.290 nan 0.000 0.411 74 V N -0.382 119.433 119.914 -0.165 0.000 2.332 74 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 74 V C 2.513 178.563 176.094 -0.073 0.000 1.055 74 V CA 2.210 64.407 62.300 -0.171 0.000 1.038 74 V CB -0.747 30.833 31.823 -0.405 0.000 0.651 74 V HN 0.546 nan 8.190 nan 0.000 0.450 75 S N -0.449 115.183 115.700 -0.114 0.000 2.355 75 S HA -0.195 4.275 4.470 -0.000 0.000 0.222 75 S C 2.238 176.819 174.600 -0.032 0.000 1.031 75 S CA 1.997 60.151 58.200 -0.077 0.000 0.993 75 S CB -0.320 62.825 63.200 -0.091 0.000 0.859 75 S HN 0.607 nan 8.310 nan 0.000 0.453 76 S N 0.060 115.742 115.700 -0.029 0.000 2.370 76 S HA -0.131 4.339 4.470 -0.000 0.000 0.226 76 S C 1.523 176.109 174.600 -0.024 0.000 1.033 76 S CA 1.616 59.795 58.200 -0.036 0.000 1.011 76 S CB -0.711 62.468 63.200 -0.035 0.000 0.852 76 S HN 0.731 nan 8.310 nan 0.000 0.457 77 Y N 1.593 121.855 120.300 -0.062 0.000 2.145 77 Y HA -0.074 4.475 4.550 -0.000 0.000 0.286 77 Y C 2.222 178.139 175.900 0.028 0.000 1.145 77 Y CA 1.568 59.670 58.100 0.003 0.000 1.148 77 Y CB -0.241 38.243 38.460 0.041 0.000 0.981 77 Y HN 0.174 nan 8.280 nan 0.000 0.507 78 M N -0.835 118.875 119.600 0.183 0.000 2.476 78 M HA -0.107 4.373 4.480 -0.000 0.000 0.262 78 M C 2.162 178.463 176.300 0.002 0.000 1.079 78 M CA 1.208 56.579 55.300 0.119 0.000 1.104 78 M CB -0.042 32.616 32.600 0.097 0.000 1.409 78 M HN 0.137 nan 8.290 nan 0.000 0.467 79 R N -0.105 120.361 120.500 -0.057 0.000 2.112 79 R HA -0.092 4.247 4.340 -0.000 0.000 0.216 79 R C 2.190 178.385 176.300 -0.175 0.000 1.080 79 R CA 1.006 57.052 56.100 -0.091 0.000 0.996 79 R CB 0.073 30.323 30.300 -0.082 0.000 0.902 79 R HN 0.240 nan 8.270 nan 0.000 0.449 80 Q N -0.513 119.104 119.800 -0.304 0.000 2.084 80 Q HA -0.137 4.202 4.340 -0.000 0.000 0.202 80 Q C -0.451 175.141 176.000 -0.680 0.000 0.978 80 Q CA 1.481 56.941 55.803 -0.571 0.000 0.844 80 Q CB 0.154 28.367 28.738 -0.875 0.000 0.898 80 Q HN 0.360 nan 8.270 nan 0.000 0.426 81 Y N -0.587 119.581 120.300 -0.219 0.000 2.712 81 Y HA 0.308 4.858 4.550 -0.000 0.000 0.328 81 Y C -1.879 173.973 175.900 -0.080 0.000 0.995 81 Y CA -2.671 55.326 58.100 -0.172 0.000 1.283 81 Y CB 1.389 39.686 38.460 -0.271 0.000 1.092 81 Y HN 0.166 nan 8.280 nan 0.000 0.519 82 P HA -0.186 nan 4.420 nan 0.000 0.221 82 P C 1.105 178.443 177.300 0.063 0.000 1.145 82 P CA 1.394 64.518 63.100 0.040 0.000 0.795 82 P CB 0.450 32.162 31.700 0.019 0.000 0.775 83 D N -0.651 119.803 120.400 0.089 0.000 2.219 83 D HA -0.014 4.625 4.640 -0.000 0.000 0.205 83 D C 0.814 177.165 176.300 0.085 0.000 0.970 83 D CA 0.335 54.379 54.000 0.075 0.000 0.851 83 D CB -0.412 40.431 40.800 0.072 0.000 0.943 83 D HN 0.021 nan 8.370 nan 0.000 0.488 84 A N 0.036 122.937 122.820 0.134 0.000 2.332 84 A HA 0.478 4.797 4.320 -0.000 0.000 0.258 84 A C 0.181 177.847 177.584 0.137 0.000 1.087 84 A CA -0.243 51.904 52.037 0.183 0.000 0.802 84 A CB 0.746 19.960 19.000 0.356 0.000 1.042 84 A HN 0.127 nan 8.150 nan 0.000 0.489 85 V N -1.265 118.722 119.914 0.121 0.000 3.046 85 V HA 0.753 4.873 4.120 -0.000 0.000 0.316 85 V C -0.264 175.870 176.094 0.066 0.000 1.104 85 V CA -0.908 61.440 62.300 0.080 0.000 1.006 85 V CB 1.093 32.950 31.823 0.056 0.000 1.058 85 V HN 1.353 nan 8.190 nan 0.000 0.440 86 C N 4.134 123.463 119.300 0.048 0.000 2.369 86 C HA 0.713 5.173 4.460 -0.000 0.000 0.322 86 C C -0.294 174.734 174.990 0.063 0.000 1.258 86 C CA -0.609 58.430 59.018 0.036 0.000 1.487 86 C CB -0.340 27.407 27.740 0.011 0.000 2.165 86 C HN 0.970 nan 8.230 nan 0.000 0.483 87 L N 6.407 127.667 121.223 0.062 0.000 2.260 87 L HA 0.421 4.761 4.340 -0.000 0.000 0.289 87 L C -0.389 176.510 176.870 0.048 0.000 1.057 87 L CA -0.208 54.632 54.840 0.001 0.000 0.811 87 L CB 0.556 42.640 42.059 0.041 0.000 1.184 87 L HN 0.613 nan 8.230 nan 0.000 0.429 88 F N 4.854 124.669 119.950 -0.225 0.000 2.347 88 F HA 0.443 4.969 4.527 -0.000 0.000 0.366 88 F C -1.013 174.612 175.800 -0.293 0.000 1.107 88 F CA -1.231 56.728 58.000 -0.070 0.000 1.058 88 F CB 0.486 39.555 39.000 0.115 0.000 1.236 88 F HN 0.173 nan 8.300 nan 0.000 0.456 89 Y N 4.273 124.539 120.300 -0.057 0.000 2.326 89 Y HA 0.392 4.942 4.550 -0.000 0.000 0.337 89 Y C -0.116 175.518 175.900 -0.443 0.000 1.023 89 Y CA -0.492 57.440 58.100 -0.280 0.000 1.143 89 Y CB 1.017 39.393 38.460 -0.140 0.000 1.183 89 Y HN 0.496 nan 8.280 nan 0.000 0.485 90 D N 0.817 120.907 120.400 -0.517 0.000 2.629 90 D HA 0.290 4.929 4.640 -0.000 0.000 0.250 90 D C -0.008 175.927 176.300 -0.607 0.000 1.126 90 D CA -0.478 53.142 54.000 -0.634 0.000 0.852 90 D CB 1.560 41.846 40.800 -0.856 0.000 1.335 90 D HN 0.428 nan 8.370 nan 0.000 0.518 91 S N 2.418 117.763 115.700 -0.591 0.000 2.733 91 S HA 0.156 4.626 4.470 -0.000 0.000 0.247 91 S C 0.701 174.798 174.600 -0.837 0.000 1.043 91 S CA -0.379 57.434 58.200 -0.644 0.000 1.066 91 S CB 0.292 63.342 63.200 -0.249 0.000 1.045 91 S HN 0.386 nan 8.310 nan 0.000 0.586 92 E N 1.026 120.770 120.200 -0.760 0.000 2.290 92 E HA 0.261 4.611 4.350 -0.000 0.000 0.197 92 E C -0.303 176.133 176.600 -0.273 0.000 0.948 92 E CA 0.183 56.361 56.400 -0.369 0.000 0.895 92 E CB -0.286 29.365 29.700 -0.082 0.000 0.865 92 E HN 0.604 nan 8.360 nan 0.000 0.486 93 F N -0.085 119.943 119.950 0.130 0.000 3.080 93 F HA -0.209 4.318 4.527 -0.000 0.000 0.292 93 F C 1.266 177.155 175.800 0.148 0.000 0.891 93 F CA 0.347 58.429 58.000 0.137 0.000 1.086 93 F CB -1.931 37.122 39.000 0.088 0.000 1.095 93 F HN 0.182 nan 8.300 nan 0.000 0.633 94 G N -0.294 108.650 108.800 0.240 0.000 2.921 94 G HA2 0.403 4.363 3.960 -0.000 0.000 0.213 94 G HA3 0.403 4.363 3.960 -0.000 0.000 0.213 94 G C 0.425 175.528 174.900 0.339 0.000 1.143 94 G CA 0.042 45.291 45.100 0.249 0.000 0.764 94 G HN 0.363 nan 8.290 nan 0.000 0.542 95 I N 2.753 123.510 120.570 0.312 0.000 2.330 95 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 95 I C 0.275 176.529 176.117 0.228 0.000 1.001 95 I CA -0.515 60.908 61.300 0.206 0.000 1.193 95 I CB 1.671 39.637 38.000 -0.056 0.000 1.345 95 I HN 0.008 nan 8.210 nan 0.000 0.461 96 T N 2.385 117.065 114.554 0.209 0.000 2.938 96 T HA 0.454 4.803 4.350 -0.000 0.000 0.285 96 T C -2.088 172.663 174.700 0.085 0.000 1.028 96 T CA -2.049 60.131 62.100 0.133 0.000 1.005 96 T CB 1.825 70.771 68.868 0.130 0.000 1.157 96 T HN 0.149 nan 8.240 nan 0.000 0.550 97 P HA -0.162 nan 4.420 nan 0.000 0.216 97 P C 1.705 179.035 177.300 0.050 0.000 1.157 97 P CA 2.048 65.167 63.100 0.032 0.000 0.880 97 P CB -0.378 31.335 31.700 0.021 0.000 0.791 98 A N -1.680 121.180 122.820 0.068 0.000 1.908 98 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 98 A C 2.367 180.029 177.584 0.129 0.000 1.181 98 A CA 1.583 53.664 52.037 0.073 0.000 0.627 98 A CB -1.914 17.119 19.000 0.054 0.000 0.818 98 A HN 0.256 nan 8.150 nan 0.000 0.445 99 Y N 0.207 120.502 120.300 -0.008 0.000 2.145 99 Y HA -0.199 4.350 4.550 -0.000 0.000 0.286 99 Y C 2.143 178.017 175.900 -0.043 0.000 1.145 99 Y CA 1.314 59.405 58.100 -0.016 0.000 1.148 99 Y CB -0.172 38.284 38.460 -0.007 0.000 0.981 99 Y HN 0.232 nan 8.280 nan 0.000 0.507 100 L N 0.237 121.493 121.223 0.055 0.000 2.043 100 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 100 L C 2.624 179.482 176.870 -0.021 0.000 1.075 100 L CA 1.601 56.388 54.840 -0.088 0.000 0.752 100 L CB -0.565 41.425 42.059 -0.115 0.000 0.891 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 R N -0.259 120.254 120.500 0.022 0.000 2.096 101 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 101 R C 2.546 178.865 176.300 0.032 0.000 1.127 101 R CA 1.621 57.731 56.100 0.017 0.000 0.968 101 R CB -0.407 29.907 30.300 0.022 0.000 0.861 101 R HN 0.491 nan 8.270 nan 0.000 0.440 102 S N 0.002 115.745 115.700 0.072 0.000 2.481 102 S HA -0.028 4.442 4.470 -0.000 0.000 0.231 102 S C 1.701 176.346 174.600 0.074 0.000 0.996 102 S CA 0.736 58.980 58.200 0.073 0.000 0.942 102 S CB 0.131 63.379 63.200 0.080 0.000 0.768 102 S HN 0.102 nan 8.310 nan 0.000 0.520 103 M N 1.057 120.698 119.600 0.068 0.000 2.494 103 M HA 0.296 4.776 4.480 -0.000 0.000 0.232 103 M C 1.519 177.801 176.300 -0.030 0.000 1.137 103 M CA 0.435 55.745 55.300 0.016 0.000 1.012 103 M CB -1.037 31.535 32.600 -0.047 0.000 1.567 103 M HN 0.612 nan 8.290 nan 0.000 0.486 104 G N 1.233 110.022 108.800 -0.019 0.000 2.176 104 G HA2 -0.188 3.771 3.960 -0.000 0.000 0.252 104 G HA3 -0.188 3.771 3.960 -0.000 0.000 0.252 104 G C -0.044 174.828 174.900 -0.047 0.000 1.024 104 G CA 0.067 45.151 45.100 -0.027 0.000 0.755 104 G HN 0.355 nan 8.290 nan 0.000 0.507 105 V N 0.798 120.671 119.914 -0.068 0.000 2.370 105 V HA 0.400 4.520 4.120 -0.000 0.000 0.279 105 V C 0.330 176.393 176.094 -0.052 0.000 1.029 105 V CA -0.707 61.542 62.300 -0.083 0.000 0.870 105 V CB 1.778 33.506 31.823 -0.158 0.000 0.984 105 V HN 0.384 nan 8.190 nan 0.000 0.451 106 D N 7.537 127.919 120.400 -0.030 0.000 2.342 106 D HA 0.169 4.809 4.640 -0.000 0.000 0.260 106 D C -1.531 174.763 176.300 -0.010 0.000 1.278 106 D CA -1.886 52.106 54.000 -0.013 0.000 0.910 106 D CB 1.763 42.563 40.800 -0.001 0.000 1.079 106 D HN 0.227 nan 8.370 nan 0.000 0.496 107 P HA -0.102 nan 4.420 nan 0.000 0.222 107 P C 0.907 178.219 177.300 0.021 0.000 1.147 107 P CA 0.658 63.761 63.100 0.006 0.000 0.790 107 P CB 0.372 32.076 31.700 0.008 0.000 0.780 108 E N -0.319 119.892 120.200 0.018 0.000 2.268 108 E HA -0.078 4.272 4.350 -0.000 0.000 0.195 108 E C 1.375 177.992 176.600 0.029 0.000 0.995 108 E CA 0.780 57.194 56.400 0.023 0.000 0.836 108 E CB -0.258 29.453 29.700 0.019 0.000 0.763 108 E HN 0.129 nan 8.360 nan 0.000 0.491 109 R N -0.430 120.087 120.500 0.028 0.000 2.515 109 R HA 0.219 4.559 4.340 -0.000 0.000 0.294 109 R C -0.747 175.579 176.300 0.042 0.000 1.021 109 R CA -0.107 56.015 56.100 0.036 0.000 1.081 109 R CB 1.098 31.420 30.300 0.038 0.000 1.263 109 R HN -0.079 nan 8.270 nan 0.000 0.557 110 V N 2.666 122.610 119.914 0.050 0.000 2.384 110 V HA 0.292 4.412 4.120 -0.000 0.000 0.287 110 V C 0.032 176.189 176.094 0.104 0.000 1.020 110 V CA -0.725 61.624 62.300 0.081 0.000 0.850 110 V CB 2.096 33.974 31.823 0.092 0.000 0.987 110 V HN 0.129 nan 8.190 nan 0.000 0.436 111 I N 4.598 125.220 120.570 0.086 0.000 2.297 111 I HA 0.291 4.461 4.170 -0.000 0.000 0.291 111 I C -0.071 176.069 176.117 0.038 0.000 1.033 111 I CA -0.172 61.154 61.300 0.044 0.000 1.253 111 I CB 0.582 38.574 38.000 -0.014 0.000 1.396 111 I HN 0.691 nan 8.210 nan 0.000 0.476 112 H N 5.488 124.525 119.070 -0.054 0.000 2.519 112 H HA 0.472 5.028 4.556 -0.000 0.000 0.316 112 H C -0.850 174.351 175.328 -0.211 0.000 1.065 112 H CA -0.111 55.860 56.048 -0.128 0.000 1.264 112 H CB 0.986 30.733 29.762 -0.026 0.000 1.413 112 H HN 0.505 nan 8.280 nan 0.000 0.465 113 T N 8.757 122.866 114.554 -0.742 0.000 2.892 113 T HA 0.268 4.617 4.350 -0.000 0.000 0.311 113 T C -2.756 171.582 174.700 -0.604 0.000 1.033 113 T CA -1.410 60.350 62.100 -0.567 0.000 0.991 113 T CB 1.159 69.780 68.868 -0.413 0.000 0.981 113 T HN 0.512 nan 8.240 nan 0.000 0.457 114 P HA 0.270 nan 4.420 nan 0.000 0.268 114 P C -0.656 176.612 177.300 -0.055 0.000 1.205 114 P CA -0.431 62.566 63.100 -0.172 0.000 0.771 114 P CB 0.541 32.293 31.700 0.087 0.000 0.858 115 V N 0.768 120.667 119.914 -0.025 0.000 2.789 115 V HA 0.427 4.547 4.120 -0.000 0.000 0.311 115 V C 0.258 176.370 176.094 0.030 0.000 1.073 115 V CA -0.504 61.799 62.300 0.005 0.000 0.921 115 V CB 2.060 33.882 31.823 -0.003 0.000 1.009 115 V HN 0.405 nan 8.190 nan 0.000 0.426 116 Q N 1.990 121.810 119.800 0.034 0.000 2.217 116 Q HA 0.382 4.722 4.340 -0.000 0.000 0.217 116 Q C 0.456 176.461 176.000 0.009 0.000 0.844 116 Q CA 0.526 56.354 55.803 0.042 0.000 0.957 116 Q CB 1.306 30.074 28.738 0.049 0.000 1.127 116 Q HN 1.036 nan 8.270 nan 0.000 0.503 117 S N -1.819 113.874 115.700 -0.012 0.000 2.588 117 S HA 0.350 4.820 4.470 -0.000 0.000 0.269 117 S C 0.248 174.819 174.600 -0.047 0.000 1.157 117 S CA -0.767 57.416 58.200 -0.027 0.000 0.824 117 S CB 0.575 63.761 63.200 -0.023 0.000 1.126 117 S HN 0.102 nan 8.310 nan 0.000 0.464 118 L N 1.117 122.304 121.223 -0.060 0.000 2.083 118 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 118 L C 2.869 179.690 176.870 -0.080 0.000 1.083 118 L CA 2.017 56.807 54.840 -0.083 0.000 0.752 118 L CB -0.532 41.467 42.059 -0.100 0.000 0.899 118 L HN 1.010 nan 8.230 nan 0.000 0.433 119 E N 0.257 120.419 120.200 -0.063 0.000 2.058 119 E HA -0.321 4.029 4.350 -0.000 0.000 0.194 119 E C 2.220 178.787 176.600 -0.055 0.000 0.997 119 E CA 1.555 57.921 56.400 -0.056 0.000 0.801 119 E CB -0.147 29.527 29.700 -0.042 0.000 0.746 119 E HN 0.465 nan 8.360 nan 0.000 0.450 120 Q N 0.192 119.964 119.800 -0.046 0.000 2.079 120 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 120 Q C 2.416 178.382 176.000 -0.057 0.000 0.974 120 Q CA 1.269 57.050 55.803 -0.037 0.000 0.840 120 Q CB -0.119 28.607 28.738 -0.020 0.000 0.898 120 Q HN 0.406 nan 8.270 nan 0.000 0.430 121 L N 1.449 122.620 121.223 -0.085 0.000 2.012 121 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 121 L C 2.585 179.328 176.870 -0.212 0.000 1.073 121 L CA 2.114 56.853 54.840 -0.169 0.000 0.748 121 L CB -0.709 41.249 42.059 -0.168 0.000 0.891 121 L HN 0.179 nan 8.230 nan 0.000 0.431 122 R N -0.413 120.001 120.500 -0.143 0.000 2.073 122 R HA -0.169 4.171 4.340 -0.000 0.000 0.234 122 R C 2.373 178.601 176.300 -0.120 0.000 1.134 122 R CA 2.219 58.241 56.100 -0.130 0.000 0.952 122 R CB -0.443 29.802 30.300 -0.090 0.000 0.850 122 R HN 0.493 nan 8.270 nan 0.000 0.433 123 I N 1.182 121.701 120.570 -0.086 0.000 2.179 123 I HA -0.290 3.880 4.170 -0.000 0.000 0.242 123 I C 1.768 177.849 176.117 -0.061 0.000 1.088 123 I CA 1.458 62.719 61.300 -0.064 0.000 1.357 123 I CB -0.338 37.637 38.000 -0.041 0.000 1.051 123 I HN 0.236 nan 8.210 nan 0.000 0.409 124 D N 0.459 120.834 120.400 -0.042 0.000 2.117 124 D HA -0.151 4.488 4.640 -0.000 0.000 0.198 124 D C 2.321 178.628 176.300 0.011 0.000 0.982 124 D CA 1.343 55.359 54.000 0.026 0.000 0.828 124 D CB -0.169 40.718 40.800 0.144 0.000 0.967 124 D HN 0.329 nan 8.370 nan 0.000 0.464 125 M N 0.319 119.826 119.600 -0.155 0.000 2.086 125 M HA -0.143 4.337 4.480 -0.000 0.000 0.261 125 M C 2.417 178.591 176.300 -0.209 0.000 1.067 125 M CA 0.975 56.153 55.300 -0.203 0.000 1.116 125 M CB -0.189 32.199 32.600 -0.354 0.000 1.348 125 M HN -0.119 nan 8.290 nan 0.000 0.407 126 V N 0.978 120.741 119.914 -0.252 0.000 2.287 126 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 126 V C 1.707 177.636 176.094 -0.275 0.000 1.053 126 V CA 2.286 64.369 62.300 -0.362 0.000 1.027 126 V CB -1.067 30.625 31.823 -0.217 0.000 0.646 126 V HN 0.530 nan 8.190 nan 0.000 0.447 127 N N -0.287 118.331 118.700 -0.136 0.000 2.069 127 N HA -0.231 4.508 4.740 -0.000 0.000 0.191 127 N C 1.907 177.373 175.510 -0.072 0.000 1.031 127 N CA 1.480 54.481 53.050 -0.081 0.000 0.852 127 N CB -0.174 38.291 38.487 -0.036 0.000 1.018 127 N HN 0.509 nan 8.380 nan 0.000 0.423 128 Q N 0.621 120.395 119.800 -0.044 0.000 2.119 128 Q HA -0.059 4.281 4.340 -0.000 0.000 0.201 128 Q C 2.261 178.231 176.000 -0.049 0.000 0.972 128 Q CA 0.863 56.661 55.803 -0.009 0.000 0.847 128 Q CB -0.309 28.472 28.738 0.071 0.000 0.903 128 Q HN 0.505 nan 8.270 nan 0.000 0.433 129 L N 0.968 122.097 121.223 -0.157 0.000 2.141 129 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 129 L C 2.281 179.048 176.870 -0.171 0.000 1.094 129 L CA 1.032 55.745 54.840 -0.213 0.000 0.763 129 L CB -0.364 41.384 42.059 -0.519 0.000 0.908 129 L HN 0.216 nan 8.230 nan 0.000 0.437 130 D N 0.374 120.639 120.400 -0.225 0.000 2.178 130 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 130 D C 1.914 178.220 176.300 0.011 0.000 0.974 130 D CA 1.122 55.099 54.000 -0.039 0.000 0.841 130 D CB 0.441 41.218 40.800 -0.039 0.000 0.953 130 D HN 0.305 nan 8.370 nan 0.000 0.478 131 A N 0.166 122.981 122.820 -0.009 0.000 2.235 131 A HA 0.131 4.451 4.320 -0.000 0.000 0.208 131 A C 1.160 178.757 177.584 0.021 0.000 1.172 131 A CA -0.041 52.002 52.037 0.009 0.000 0.786 131 A CB -0.037 18.966 19.000 0.004 0.000 0.804 131 A HN 0.173 nan 8.150 nan 0.000 0.479 132 I N 0.877 121.465 120.570 0.030 0.000 2.428 132 I HA 0.237 4.407 4.170 -0.000 0.000 0.296 132 I C -0.361 175.785 176.117 0.049 0.000 0.985 132 I CA -0.591 60.734 61.300 0.041 0.000 1.260 132 I CB 1.364 39.395 38.000 0.053 0.000 1.389 132 I HN 0.170 nan 8.210 nan 0.000 0.484 133 E N 5.154 125.377 120.200 0.039 0.000 2.202 133 E HA 0.353 4.702 4.350 -0.000 0.000 0.272 133 E C -0.450 176.169 176.600 0.033 0.000 0.951 133 E CA -1.081 55.340 56.400 0.035 0.000 0.813 133 E CB 1.406 31.120 29.700 0.024 0.000 1.151 133 E HN 0.298 nan 8.360 nan 0.000 0.398 134 R N 0.422 120.942 120.500 0.032 0.000 2.504 134 R HA 0.043 4.383 4.340 -0.000 0.000 0.291 134 R C 1.033 177.339 176.300 0.009 0.000 0.974 134 R CA 1.501 57.616 56.100 0.025 0.000 1.077 134 R CB -0.264 30.049 30.300 0.020 0.000 0.926 134 R HN 0.945 nan 8.270 nan 0.000 0.407 135 G N 3.260 112.058 108.800 -0.003 0.000 2.313 135 G HA2 -0.243 3.716 3.960 -0.000 0.000 0.215 135 G HA3 -0.243 3.716 3.960 -0.000 0.000 0.215 135 G C -0.115 174.755 174.900 -0.048 0.000 1.023 135 G CA 0.018 45.102 45.100 -0.027 0.000 0.626 135 G HN 0.595 nan 8.290 nan 0.000 0.503 136 E N 1.563 121.750 120.200 -0.022 0.000 2.392 136 E HA 0.383 4.733 4.350 -0.000 0.000 0.264 136 E C -0.115 176.468 176.600 -0.029 0.000 1.024 136 E CA 0.018 56.406 56.400 -0.020 0.000 0.903 136 E CB 0.519 30.225 29.700 0.010 0.000 0.963 136 E HN 0.061 nan 8.360 nan 0.000 0.432 137 K N 2.224 122.600 120.400 -0.039 0.000 2.234 137 K HA 0.415 4.735 4.320 -0.000 0.000 0.277 137 K C -0.888 175.806 176.600 0.156 0.000 1.038 137 K CA -0.530 55.764 56.287 0.013 0.000 0.888 137 K CB 1.372 33.763 32.500 -0.182 0.000 1.091 137 K HN 0.203 nan 8.250 nan 0.000 0.467 138 V N 2.509 122.513 119.914 0.150 0.000 2.789 138 V HA 0.227 4.347 4.120 -0.000 0.000 0.300 138 V C -1.101 174.835 176.094 -0.263 0.000 1.184 138 V CA -1.073 61.234 62.300 0.012 0.000 0.930 138 V CB 2.385 34.223 31.823 0.026 0.000 1.041 138 V HN 0.475 nan 8.190 nan 0.000 0.430 139 V N 6.197 125.895 119.914 -0.360 0.000 2.555 139 V HA 0.773 4.893 4.120 -0.000 0.000 0.302 139 V C -0.700 175.293 176.094 -0.168 0.000 1.038 139 V CA -0.250 61.755 62.300 -0.491 0.000 0.887 139 V CB 2.177 33.583 31.823 -0.694 0.000 0.991 139 V HN 0.657 nan 8.190 nan 0.000 0.434 140 V N 7.295 127.130 119.914 -0.131 0.000 2.483 140 V HA 0.549 4.669 4.120 -0.000 0.000 0.295 140 V C -0.534 175.631 176.094 0.118 0.000 1.035 140 V CA -0.460 61.866 62.300 0.043 0.000 0.896 140 V CB 1.423 33.270 31.823 0.040 0.000 0.986 140 V HN 0.801 nan 8.190 nan 0.000 0.447 141 F N 5.544 125.533 119.950 0.064 0.000 2.539 141 F HA 0.720 5.247 4.527 -0.000 0.000 0.318 141 F C -0.778 175.155 175.800 0.222 0.000 1.135 141 F CA -0.659 57.368 58.000 0.046 0.000 0.915 141 F CB 1.348 40.315 39.000 -0.054 0.000 1.176 141 F HN 0.345 nan 8.300 nan 0.000 0.440 142 I N 5.221 125.561 120.570 -0.383 0.000 2.382 142 I HA 0.269 4.439 4.170 -0.000 0.000 0.286 142 I C -1.276 174.529 176.117 -0.520 0.000 1.002 142 I CA -0.465 60.685 61.300 -0.249 0.000 1.135 142 I CB 1.743 39.673 38.000 -0.116 0.000 1.288 142 I HN 0.497 nan 8.210 nan 0.000 0.448 143 D N 5.316 125.518 120.400 -0.331 0.000 2.607 143 D HA 0.389 5.029 4.640 -0.000 0.000 0.318 143 D C -0.775 175.432 176.300 -0.155 0.000 1.212 143 D CA -0.082 53.751 54.000 -0.279 0.000 0.861 143 D CB 0.687 41.379 40.800 -0.179 0.000 1.064 143 D HN 0.563 nan 8.370 nan 0.000 0.500 144 S N 0.421 116.023 115.700 -0.163 0.000 2.597 144 S HA 0.228 4.698 4.470 -0.000 0.000 0.274 144 S C 0.109 174.637 174.600 -0.120 0.000 1.132 144 S CA -0.816 57.282 58.200 -0.170 0.000 0.835 144 S CB 0.393 63.501 63.200 -0.154 0.000 1.092 144 S HN 0.070 nan 8.310 nan 0.000 0.457 145 L N 1.691 122.849 121.223 -0.109 0.000 2.162 145 L HA 0.305 4.645 4.340 -0.000 0.000 0.205 145 L C 2.603 179.446 176.870 -0.045 0.000 1.086 145 L CA 1.234 56.041 54.840 -0.055 0.000 0.778 145 L CB -0.636 41.425 42.059 0.003 0.000 0.928 145 L HN 0.956 nan 8.230 nan 0.000 0.446 146 G N 0.276 109.055 108.800 -0.036 0.000 2.679 146 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.212 146 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.212 146 G C 0.953 175.858 174.900 0.008 0.000 1.137 146 G CA 0.641 45.738 45.100 -0.006 0.000 0.787 146 G HN 0.685 nan 8.290 nan 0.000 0.534 147 N N -0.922 117.783 118.700 0.007 0.000 2.205 147 N HA 0.236 4.976 4.740 -0.000 0.000 0.201 147 N C 0.215 175.724 175.510 -0.002 0.000 1.128 147 N CA -0.392 52.666 53.050 0.014 0.000 0.867 147 N CB 0.156 38.661 38.487 0.029 0.000 0.996 147 N HN 0.093 nan 8.380 nan 0.000 0.503 148 L N 1.826 123.037 121.223 -0.021 0.000 2.290 148 L HA 0.457 4.796 4.340 -0.000 0.000 0.284 148 L C 0.576 177.429 176.870 -0.028 0.000 1.078 148 L CA -0.848 53.976 54.840 -0.027 0.000 0.815 148 L CB 1.086 43.117 42.059 -0.047 0.000 1.162 148 L HN 0.130 nan 8.230 nan 0.000 0.435 149 A N 2.851 125.659 122.820 -0.019 0.000 2.425 149 A HA 0.173 4.493 4.320 -0.000 0.000 0.242 149 A C 1.370 178.934 177.584 -0.034 0.000 1.077 149 A CA -0.093 51.931 52.037 -0.022 0.000 0.781 149 A CB 0.486 19.479 19.000 -0.012 0.000 1.020 149 A HN 0.832 nan 8.150 nan 0.000 0.494 150 S N 0.768 116.445 115.700 -0.038 0.000 2.374 150 S HA 0.046 4.516 4.470 -0.000 0.000 0.227 150 S C 1.180 175.756 174.600 -0.040 0.000 1.037 150 S CA 2.179 60.352 58.200 -0.046 0.000 1.024 150 S CB -0.404 62.770 63.200 -0.042 0.000 0.861 150 S HN 1.294 nan 8.310 nan 0.000 0.456 167 T N -0.206 114.334 114.554 -0.024 0.000 3.361 167 T HA 0.217 4.567 4.350 -0.000 0.000 0.251 167 T C 1.343 176.017 174.700 -0.043 0.000 1.131 167 T CA 0.595 62.677 62.100 -0.030 0.000 1.001 167 T CB -0.447 68.403 68.868 -0.030 0.000 1.003 167 T HN 0.448 nan 8.240 nan 0.000 0.558 168 R N 0.159 120.633 120.500 -0.043 0.000 2.075 168 R HA 0.101 4.441 4.340 -0.000 0.000 0.232 168 R C 2.798 179.049 176.300 -0.081 0.000 1.126 168 R CA 1.315 57.379 56.100 -0.059 0.000 0.963 168 R CB -0.589 29.683 30.300 -0.047 0.000 0.858 168 R HN 0.560 nan 8.270 nan 0.000 0.435 169 A N 1.233 124.016 122.820 -0.063 0.000 1.902 169 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 169 A C 2.034 179.564 177.584 -0.091 0.000 1.181 169 A CA 1.497 53.492 52.037 -0.070 0.000 0.623 169 A CB -0.388 18.592 19.000 -0.033 0.000 0.818 169 A HN 0.225 nan 8.150 nan 0.000 0.443 170 K N -0.979 119.380 120.400 -0.069 0.000 2.002 170 K HA -0.143 4.177 4.320 -0.000 0.000 0.209 170 K C 2.043 178.584 176.600 -0.097 0.000 1.048 170 K CA 1.919 58.165 56.287 -0.068 0.000 0.930 170 K CB -0.369 32.103 32.500 -0.047 0.000 0.714 170 K HN 0.465 nan 8.250 nan 0.000 0.438 171 T N 1.337 115.830 114.554 -0.102 0.000 2.833 171 T HA -0.188 4.161 4.350 -0.000 0.000 0.269 171 T C 1.644 176.226 174.700 -0.197 0.000 1.054 171 T CA 1.646 63.674 62.100 -0.121 0.000 1.135 171 T CB -0.142 68.665 68.868 -0.101 0.000 0.869 171 T HN 0.306 nan 8.240 nan 0.000 0.466 172 M N 1.270 120.715 119.600 -0.258 0.000 2.099 172 M HA 0.042 4.522 4.480 -0.000 0.000 0.262 172 M C 2.133 178.031 176.300 -0.671 0.000 1.067 172 M CA 1.713 56.723 55.300 -0.483 0.000 1.124 172 M CB -0.200 32.146 32.600 -0.423 0.000 1.353 172 M HN -0.053 nan 8.290 nan 0.000 0.410 173 K N -0.298 119.873 120.400 -0.382 0.000 2.044 173 K HA -0.188 4.132 4.320 -0.000 0.000 0.210 173 K C 1.958 178.474 176.600 -0.140 0.000 1.049 173 K CA 2.053 58.206 56.287 -0.225 0.000 0.927 173 K CB -0.319 32.135 32.500 -0.077 0.000 0.713 173 K HN 0.619 nan 8.250 nan 0.000 0.443 174 S N 0.740 116.366 115.700 -0.123 0.000 2.489 174 S HA -0.079 4.391 4.470 -0.000 0.000 0.228 174 S C 1.965 176.529 174.600 -0.060 0.000 0.995 174 S CA 0.421 58.583 58.200 -0.065 0.000 0.934 174 S CB -0.265 62.904 63.200 -0.053 0.000 0.771 174 S HN 0.405 nan 8.310 nan 0.000 0.522 175 L N -0.264 120.881 121.223 -0.130 0.000 2.056 175 L HA -0.015 4.324 4.340 -0.000 0.000 0.207 175 L C 2.046 178.977 176.870 0.101 0.000 1.078 175 L CA 1.668 56.465 54.840 -0.071 0.000 0.749 175 L CB -0.453 41.514 42.059 -0.152 0.000 0.901 175 L HN 0.242 nan 8.230 nan 0.000 0.433 176 F N 0.576 120.514 119.950 -0.020 0.000 2.171 176 F HA -0.128 4.398 4.527 -0.001 0.000 0.300 176 F C 2.788 178.580 175.800 -0.014 0.000 1.090 176 F CA 1.016 59.015 58.000 -0.001 0.000 1.293 176 F CB -0.890 38.118 39.000 0.014 0.000 1.013 176 F HN 0.092 nan 8.300 nan 0.000 0.486 177 R N -0.164 120.438 120.500 0.169 0.000 2.115 177 R HA -0.029 4.311 4.340 -0.000 0.000 0.226 177 R C 2.254 178.575 176.300 0.035 0.000 1.100 177 R CA 0.933 57.083 56.100 0.082 0.000 0.980 177 R CB -0.417 29.914 30.300 0.051 0.000 0.875 177 R HN 0.284 nan 8.270 nan 0.000 0.445 178 I N 0.533 121.126 120.570 0.039 0.000 2.315 178 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 178 I C 2.282 178.434 176.117 0.059 0.000 1.117 178 I CA 1.115 62.438 61.300 0.039 0.000 1.404 178 I CB -0.016 38.003 38.000 0.031 0.000 1.071 178 I HN 0.027 nan 8.210 nan 0.000 0.419 179 V N -2.758 117.149 119.914 -0.012 0.000 2.825 179 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 179 V C 2.452 178.213 176.094 -0.556 0.000 1.068 179 V CA 1.195 63.370 62.300 -0.209 0.000 1.088 179 V CB -1.303 30.347 31.823 -0.288 0.000 0.733 179 V HN 0.476 nan 8.190 nan 0.000 0.468 180 T N -0.843 113.532 114.554 -0.299 0.000 2.737 180 T HA -0.086 4.264 4.350 -0.000 0.000 0.269 180 T C 0.058 174.647 174.700 -0.185 0.000 1.040 180 T CA 1.908 63.887 62.100 -0.201 0.000 1.142 180 T CB -2.002 66.889 68.868 0.037 0.000 0.861 180 T HN 0.488 nan 8.240 nan 0.000 0.456 181 P HA -0.029 nan 4.420 nan 0.000 0.218 181 P C 0.838 177.984 177.300 -0.257 0.000 1.149 181 P CA 0.902 63.872 63.100 -0.217 0.000 0.817 181 P CB -0.259 31.256 31.700 -0.307 0.000 0.785 182 Y N -1.781 118.353 120.300 -0.277 0.000 2.181 182 Y HA -0.171 4.379 4.550 -0.000 0.000 0.288 182 Y C 2.166 178.008 175.900 -0.096 0.000 1.146 182 Y CA 1.185 59.153 58.100 -0.219 0.000 1.164 182 Y CB -1.370 36.908 38.460 -0.303 0.000 0.982 182 Y HN -0.122 nan 8.280 nan 0.000 0.515 183 F N -0.799 119.231 119.950 0.133 0.000 2.161 183 F HA -0.260 4.267 4.527 -0.000 0.000 0.300 183 F C 2.737 178.549 175.800 0.020 0.000 1.089 183 F CA 1.364 59.393 58.000 0.048 0.000 1.282 183 F CB -1.438 37.565 39.000 0.003 0.000 1.010 183 F HN 0.060 nan 8.300 nan 0.000 0.485 184 S N -0.831 114.972 115.700 0.171 0.000 2.371 184 S HA -0.115 4.355 4.470 -0.000 0.000 0.221 184 S C 2.104 176.732 174.600 0.047 0.000 1.036 184 S CA 1.567 59.818 58.200 0.086 0.000 0.965 184 S CB -0.660 62.564 63.200 0.041 0.000 0.845 184 S HN 0.327 nan 8.310 nan 0.000 0.475 185 T N 2.665 117.225 114.554 0.010 0.000 2.652 185 T HA -0.033 4.316 4.350 -0.000 0.000 0.267 185 T C 1.638 176.362 174.700 0.039 0.000 1.039 185 T CA 1.331 63.429 62.100 -0.003 0.000 1.153 185 T CB -0.240 68.593 68.868 -0.058 0.000 0.863 185 T HN 0.350 nan 8.240 nan 0.000 0.428 186 K N 1.287 121.737 120.400 0.082 0.000 2.487 186 K HA 0.103 4.423 4.320 -0.000 0.000 0.192 186 K C 0.618 177.270 176.600 0.087 0.000 1.027 186 K CA -0.048 56.295 56.287 0.094 0.000 1.054 186 K CB -0.414 32.169 32.500 0.138 0.000 0.824 186 K HN 0.497 nan 8.250 nan 0.000 0.510 187 N N 1.285 120.040 118.700 0.092 0.000 2.727 187 N HA -0.177 4.562 4.740 -0.000 0.000 0.251 187 N C -0.815 174.743 175.510 0.080 0.000 1.040 187 N CA 0.217 53.313 53.050 0.077 0.000 0.712 187 N CB -1.158 37.358 38.487 0.049 0.000 0.912 187 N HN 0.348 nan 8.380 nan 0.000 0.545 188 I N -2.797 117.830 120.570 0.095 0.000 2.785 188 I HA 0.757 4.926 4.170 -0.000 0.000 0.302 188 I C -2.758 173.296 176.117 -0.105 0.000 1.069 188 I CA -2.329 58.982 61.300 0.018 0.000 1.045 188 I CB 2.427 40.445 38.000 0.031 0.000 1.236 188 I HN -0.190 nan 8.210 nan 0.000 0.429 189 P HA 0.261 nan 4.420 nan 0.000 0.284 189 P C -1.298 175.696 177.300 -0.509 0.000 1.258 189 P CA -0.460 62.437 63.100 -0.339 0.000 0.824 189 P CB 1.669 33.214 31.700 -0.258 0.000 1.038 190 C N 4.028 122.953 119.300 -0.626 0.000 2.481 190 C HA 0.685 5.144 4.460 -0.000 0.000 0.324 190 C C -0.947 173.811 174.990 -0.387 0.000 1.170 190 C CA -0.544 58.099 59.018 -0.626 0.000 1.361 190 C CB -0.586 26.405 27.740 -1.249 0.000 1.977 190 C HN 0.459 nan 8.230 nan 0.000 0.459 191 I N 5.453 125.912 120.570 -0.185 0.000 2.389 191 I HA 0.661 4.831 4.170 -0.000 0.000 0.288 191 I C 0.352 176.403 176.117 -0.111 0.000 0.999 191 I CA 0.110 61.357 61.300 -0.089 0.000 1.129 191 I CB 1.710 39.775 38.000 0.108 0.000 1.288 191 I HN 0.862 nan 8.210 nan 0.000 0.444 192 A N 7.301 130.015 122.820 -0.176 0.000 2.355 192 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 192 A C -0.764 176.701 177.584 -0.199 0.000 1.094 192 A CA -0.546 51.365 52.037 -0.210 0.000 0.764 192 A CB 1.041 19.942 19.000 -0.165 0.000 1.230 192 A HN 0.487 nan 8.150 nan 0.000 0.448 193 I N 1.759 122.167 120.570 -0.269 0.000 2.428 193 I HA 0.392 4.562 4.170 -0.000 0.000 0.296 193 I C -0.215 175.725 176.117 -0.295 0.000 0.985 193 I CA -0.530 60.605 61.300 -0.274 0.000 1.260 193 I CB 1.376 39.165 38.000 -0.352 0.000 1.389 193 I HN 0.737 nan 8.210 nan 0.000 0.484 194 N N 3.723 122.242 118.700 -0.301 0.000 2.594 194 N HA 0.259 4.999 4.740 -0.000 0.000 0.280 194 N C -1.128 174.247 175.510 -0.224 0.000 1.156 194 N CA -0.490 52.426 53.050 -0.223 0.000 0.831 194 N CB 0.553 38.997 38.487 -0.072 0.000 1.379 194 N HN 0.464 nan 8.380 nan 0.000 0.536 195 H N 0.963 120.031 119.070 -0.003 0.000 2.767 195 H HA 0.245 4.801 4.556 -0.000 0.000 0.316 195 H C 0.485 175.822 175.328 0.015 0.000 1.059 195 H CA 0.203 56.254 56.048 0.005 0.000 1.461 195 H CB 0.906 30.665 29.762 -0.006 0.000 1.475 195 H HN 0.332 nan 8.280 nan 0.000 0.531 213 G N 2.339 111.321 108.800 0.304 0.000 2.569 213 G HA2 0.451 4.411 3.960 -0.000 0.000 0.249 213 G HA3 0.451 4.411 3.960 -0.000 0.000 0.249 213 G C -1.377 173.680 174.900 0.262 0.000 1.216 213 G CA -1.063 44.202 45.100 0.274 0.000 0.845 213 G HN -0.063 nan 8.290 nan 0.000 0.568 214 P HA -0.186 nan 4.420 nan 0.000 0.218 214 P C 1.911 179.386 177.300 0.293 0.000 1.152 214 P CA 1.529 64.703 63.100 0.123 0.000 0.857 214 P CB 0.075 31.755 31.700 -0.034 0.000 0.787 215 M N -3.648 116.060 119.600 0.181 0.000 2.619 215 M HA -0.051 4.429 4.480 -0.000 0.000 0.251 215 M C 1.160 177.387 176.300 -0.121 0.000 1.106 215 M CA 1.017 56.358 55.300 0.068 0.000 1.086 215 M CB -0.418 32.128 32.600 -0.090 0.000 1.465 215 M HN -0.017 nan 8.290 nan 0.000 0.506 216 Y N -0.602 119.764 120.300 0.111 0.000 2.561 216 Y HA 0.017 4.567 4.550 -0.000 0.000 0.291 216 Y C 2.301 178.247 175.900 0.076 0.000 1.141 216 Y CA 0.495 58.638 58.100 0.072 0.000 1.303 216 Y CB -0.308 38.185 38.460 0.055 0.000 1.015 216 Y HN 0.160 nan 8.280 nan 0.000 0.547 217 S N -0.179 115.665 115.700 0.240 0.000 2.607 217 S HA 0.185 4.655 4.470 -0.000 0.000 0.224 217 S C 1.146 175.782 174.600 0.061 0.000 0.969 217 S CA 0.198 58.512 58.200 0.190 0.000 0.927 217 S CB -0.389 62.979 63.200 0.280 0.000 0.772 217 S HN 0.326 nan 8.310 nan 0.000 0.533 218 A N 1.512 124.302 122.820 -0.051 0.000 2.286 218 A HA 0.345 4.665 4.320 -0.000 0.000 0.286 218 A C 0.769 178.294 177.584 -0.098 0.000 1.097 218 A CA -0.555 51.365 52.037 -0.196 0.000 0.821 218 A CB 0.398 19.205 19.000 -0.323 0.000 1.076 218 A HN 0.199 nan 8.150 nan 0.000 0.490 219 D N -0.236 120.098 120.400 -0.109 0.000 2.234 219 D HA 0.018 4.657 4.640 -0.000 0.000 0.205 219 D C -0.150 176.093 176.300 -0.095 0.000 0.962 219 D CA 1.477 55.435 54.000 -0.070 0.000 0.855 219 D CB 0.187 40.953 40.800 -0.056 0.000 0.951 219 D HN 0.517 nan 8.370 nan 0.000 0.500 220 T N 0.422 114.872 114.554 -0.174 0.000 2.952 220 T HA 0.428 4.777 4.350 -0.000 0.000 0.305 220 T C -0.634 173.900 174.700 -0.276 0.000 1.064 220 T CA -0.617 61.351 62.100 -0.219 0.000 1.008 220 T CB 3.119 71.778 68.868 -0.348 0.000 1.078 220 T HN -0.308 nan 8.240 nan 0.000 0.459 221 V N 3.390 123.196 119.914 -0.179 0.000 2.482 221 V HA 0.496 4.616 4.120 -0.000 0.000 0.295 221 V C -0.967 175.197 176.094 0.117 0.000 1.026 221 V CA -0.873 61.352 62.300 -0.124 0.000 0.856 221 V CB 1.143 32.882 31.823 -0.140 0.000 1.001 221 V HN 0.890 nan 8.190 nan 0.000 0.424 222 F N 4.880 124.812 119.950 -0.030 0.000 2.420 222 F HA 0.596 5.123 4.527 -0.000 0.000 0.342 222 F C 0.082 175.896 175.800 0.025 0.000 1.113 222 F CA -0.964 57.039 58.000 0.006 0.000 1.059 222 F CB 1.717 40.722 39.000 0.009 0.000 1.128 222 F HN 0.235 nan 8.300 nan 0.000 0.475 223 I N 5.453 126.158 120.570 0.225 0.000 2.406 223 I HA 0.411 4.580 4.170 -0.000 0.000 0.290 223 I C -0.279 175.939 176.117 0.167 0.000 0.999 223 I CA -0.510 60.886 61.300 0.159 0.000 1.124 223 I CB 1.871 39.940 38.000 0.115 0.000 1.289 223 I HN 0.511 nan 8.210 nan 0.000 0.441 224 I N 4.694 125.380 120.570 0.194 0.000 2.474 224 I HA 0.717 4.886 4.170 -0.000 0.000 0.294 224 I C 0.417 176.694 176.117 0.267 0.000 1.005 224 I CA -0.274 61.172 61.300 0.243 0.000 1.113 224 I CB 2.333 40.514 38.000 0.301 0.000 1.289 224 I HN 0.673 nan 8.210 nan 0.000 0.436 225 G N 2.724 111.715 108.800 0.319 0.000 2.708 225 G HA2 0.691 4.651 3.960 -0.000 0.000 0.289 225 G HA3 0.691 4.651 3.960 -0.000 0.000 0.289 225 G C -1.246 173.866 174.900 0.354 0.000 1.416 225 G CA -0.618 44.664 45.100 0.303 0.000 0.829 225 G HN 0.601 nan 8.290 nan 0.000 0.480 226 K N -0.818 119.708 120.400 0.210 0.000 2.234 226 K HA 0.822 5.142 4.320 -0.000 0.000 0.282 226 K C 0.581 177.173 176.600 -0.013 0.000 1.039 226 K CA 0.462 56.756 56.287 0.012 0.000 0.928 226 K CB 0.138 32.635 32.500 -0.005 0.000 1.039 226 K HN 1.354 nan 8.250 nan 0.000 0.470 239 Q N 1.431 120.980 119.800 -0.418 0.000 2.290 239 Q HA 0.606 4.945 4.340 -0.000 0.000 0.259 239 Q C -1.907 173.758 176.000 -0.558 0.000 0.941 239 Q CA -0.605 54.983 55.803 -0.358 0.000 0.912 239 Q CB 0.938 29.532 28.738 -0.240 0.000 1.244 239 Q HN 0.541 nan 8.270 nan 0.000 0.441 240 F N 1.962 121.981 119.950 0.114 0.000 2.480 240 F HA 0.450 4.976 4.527 -0.000 0.000 0.329 240 F C -0.212 175.714 175.800 0.210 0.000 1.091 240 F CA -0.947 57.158 58.000 0.175 0.000 0.972 240 F CB 1.689 40.848 39.000 0.265 0.000 1.150 240 F HN 0.169 nan 8.300 nan 0.000 0.467 241 V N 4.243 124.387 119.914 0.384 0.000 2.398 241 V HA 0.409 4.529 4.120 -0.000 0.000 0.286 241 V C -0.624 175.598 176.094 0.213 0.000 1.026 241 V CA -0.719 61.788 62.300 0.344 0.000 0.868 241 V CB 1.443 33.455 31.823 0.316 0.000 0.982 241 V HN 0.545 nan 8.190 nan 0.000 0.443 242 L N 4.582 125.857 121.223 0.087 0.000 2.296 242 L HA 0.670 5.010 4.340 -0.000 0.000 0.286 242 L C -0.394 176.438 176.870 -0.063 0.000 1.023 242 L CA -0.133 54.698 54.840 -0.015 0.000 0.812 242 L CB 1.405 43.353 42.059 -0.184 0.000 1.223 242 L HN 0.465 nan 8.230 nan 0.000 0.421 243 N N 4.021 122.716 118.700 -0.008 0.000 2.437 243 N HA 0.297 5.036 4.740 -0.000 0.000 0.259 243 N C -0.966 174.576 175.510 0.053 0.000 0.983 243 N CA -0.450 52.602 53.050 0.003 0.000 0.937 243 N CB 2.340 40.857 38.487 0.050 0.000 1.122 243 N HN 0.544 nan 8.380 nan 0.000 0.499 244 V N 2.975 122.923 119.914 0.056 0.000 2.387 244 V HA 0.038 4.158 4.120 -0.000 0.000 0.260 244 V C 1.402 177.592 176.094 0.160 0.000 1.054 244 V CA 0.020 62.432 62.300 0.187 0.000 0.967 244 V CB 0.727 32.682 31.823 0.220 0.000 1.036 244 V HN 0.558 nan 8.190 nan 0.000 0.481 245 E N 3.128 123.427 120.200 0.165 0.000 2.140 245 E HA 0.095 4.445 4.350 -0.000 0.000 0.191 245 E C 0.739 177.411 176.600 0.120 0.000 0.973 245 E CA 0.652 57.120 56.400 0.113 0.000 0.829 245 E CB 0.465 30.196 29.700 0.051 0.000 0.781 245 E HN 0.631 nan 8.360 nan 0.000 0.466 246 K N -0.129 120.331 120.400 0.099 0.000 2.535 246 K HA 0.357 4.677 4.320 -0.000 0.000 0.251 246 K C -1.464 175.181 176.600 0.075 0.000 0.942 246 K CA -0.283 56.059 56.287 0.091 0.000 0.798 246 K CB 1.898 34.427 32.500 0.047 0.000 1.267 246 K HN -0.061 nan 8.250 nan 0.000 0.434 247 S N 2.282 118.032 115.700 0.082 0.000 2.537 247 S HA 0.367 4.836 4.470 -0.000 0.000 0.270 247 S C -0.067 174.563 174.600 0.051 0.000 1.142 247 S CA -0.692 57.547 58.200 0.065 0.000 0.870 247 S CB 1.434 64.704 63.200 0.118 0.000 1.112 247 S HN 0.758 nan 8.310 nan 0.000 0.466 248 R N 0.917 121.434 120.500 0.028 0.000 2.240 248 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 248 R C 1.274 177.593 176.300 0.032 0.000 1.011 248 R CA 1.420 57.535 56.100 0.027 0.000 1.007 248 R CB -0.114 30.193 30.300 0.012 0.000 0.911 248 R HN 0.760 nan 8.270 nan 0.000 0.468 249 T N -4.075 110.503 114.554 0.040 0.000 3.004 249 T HA 0.293 4.642 4.350 -0.000 0.000 0.266 249 T C 0.279 175.017 174.700 0.063 0.000 0.986 249 T CA -0.314 61.810 62.100 0.039 0.000 0.902 249 T CB 0.725 69.607 68.868 0.022 0.000 1.118 249 T HN -0.164 nan 8.240 nan 0.000 0.522 250 V N 1.812 121.781 119.914 0.091 0.000 2.808 250 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 250 V C -0.780 175.400 176.094 0.143 0.000 1.099 250 V CA -1.529 60.853 62.300 0.136 0.000 0.920 250 V CB 2.498 34.416 31.823 0.159 0.000 1.014 250 V HN 0.208 nan 8.190 nan 0.000 0.425 251 K N 2.952 123.448 120.400 0.160 0.000 2.451 251 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 251 K C 0.125 176.794 176.600 0.115 0.000 1.020 251 K CA -0.042 56.316 56.287 0.118 0.000 1.008 251 K CB 0.769 33.327 32.500 0.096 0.000 0.917 251 K HN 0.655 nan 8.250 nan 0.000 0.478 252 E N 2.629 122.885 120.200 0.093 0.000 2.442 252 E HA -0.106 4.244 4.350 -0.000 0.000 0.262 252 E C 0.118 176.757 176.600 0.064 0.000 1.004 252 E CA 0.236 56.691 56.400 0.092 0.000 0.928 252 E CB 0.361 30.115 29.700 0.089 0.000 0.937 252 E HN 0.417 nan 8.360 nan 0.000 0.446 253 K N -0.702 119.731 120.400 0.056 0.000 3.553 253 K HA -0.140 4.180 4.320 -0.000 0.000 0.303 253 K C -0.385 176.184 176.600 -0.051 0.000 1.327 253 K CA 0.601 56.897 56.287 0.014 0.000 0.983 253 K CB -2.104 30.406 32.500 0.017 0.000 1.275 253 K HN 0.503 nan 8.250 nan 0.000 0.453 254 S N 1.598 117.262 115.700 -0.061 0.000 2.552 254 S HA 0.124 4.594 4.470 -0.000 0.000 0.289 254 S C 0.399 174.716 174.600 -0.473 0.000 1.304 254 S CA 0.165 58.209 58.200 -0.261 0.000 1.063 254 S CB 0.901 63.960 63.200 -0.236 0.000 0.848 254 S HN 0.116 nan 8.310 nan 0.000 0.499 255 K N 2.008 121.997 120.400 -0.686 0.000 2.307 255 K HA 0.479 4.799 4.320 -0.000 0.000 0.263 255 K C -1.270 174.678 176.600 -1.086 0.000 0.973 255 K CA -0.167 55.728 56.287 -0.654 0.000 0.846 255 K CB 0.909 33.153 32.500 -0.427 0.000 1.100 255 K HN 0.431 nan 8.250 nan 0.000 0.438 256 F N 2.326 121.970 119.950 -0.510 0.000 2.508 256 F HA 0.446 4.973 4.527 -0.001 0.000 0.325 256 F C -0.255 175.294 175.800 -0.418 0.000 1.090 256 F CA -1.014 56.651 58.000 -0.558 0.000 0.945 256 F CB 0.991 39.695 39.000 -0.494 0.000 1.156 256 F HN 0.279 nan 8.300 nan 0.000 0.463 257 F N 4.012 123.995 119.950 0.055 0.000 2.411 257 F HA 0.415 4.941 4.527 -0.000 0.000 0.355 257 F C -0.159 175.643 175.800 0.003 0.000 1.117 257 F CA -1.220 56.795 58.000 0.025 0.000 1.139 257 F CB 0.586 39.597 39.000 0.018 0.000 1.120 257 F HN 0.057 nan 8.300 nan 0.000 0.493 258 I N 3.890 124.605 120.570 0.241 0.000 2.355 258 I HA 0.229 4.398 4.170 -0.000 0.000 0.288 258 I C -0.373 175.875 176.117 0.218 0.000 0.999 258 I CA -1.070 60.303 61.300 0.121 0.000 1.163 258 I CB 1.113 39.073 38.000 -0.068 0.000 1.316 258 I HN 0.379 nan 8.210 nan 0.000 0.454 259 D N 5.803 126.283 120.400 0.134 0.000 2.264 259 D HA 0.363 5.003 4.640 -0.000 0.000 0.250 259 D C -0.260 176.108 176.300 0.114 0.000 1.113 259 D CA -0.024 54.044 54.000 0.113 0.000 0.871 259 D CB 2.153 42.985 40.800 0.053 0.000 1.167 259 D HN 0.077 nan 8.370 nan 0.000 0.447 260 V N 2.235 122.222 119.914 0.123 0.000 2.350 260 V HA 0.451 4.570 4.120 -0.000 0.000 0.285 260 V C 0.818 176.879 176.094 -0.054 0.000 1.014 260 V CA -0.988 61.287 62.300 -0.042 0.000 0.831 260 V CB 0.891 32.520 31.823 -0.322 0.000 1.000 260 V HN 0.611 nan 8.190 nan 0.000 0.433 261 K N 1.843 122.214 120.400 -0.049 0.000 2.336 261 K HA 0.491 4.811 4.320 -0.000 0.000 0.262 261 K C 1.288 177.878 176.600 -0.016 0.000 0.992 261 K CA 0.633 56.906 56.287 -0.022 0.000 0.927 261 K CB -0.346 32.150 32.500 -0.006 0.000 0.956 261 K HN 1.195 nan 8.250 nan 0.000 0.495 262 F N 0.105 120.059 119.950 0.006 0.000 2.287 262 F HA -0.048 4.479 4.527 -0.000 0.000 0.301 262 F C 2.339 178.162 175.800 0.038 0.000 1.069 262 F CA 2.416 60.433 58.000 0.029 0.000 1.372 262 F CB -1.580 37.434 39.000 0.023 0.000 1.056 262 F HN 0.867 nan 8.300 nan 0.000 0.523 263 D N -0.564 119.849 120.400 0.022 0.000 2.338 263 D HA 0.337 4.977 4.640 -0.000 0.000 0.239 263 D C 2.037 178.358 176.300 0.034 0.000 1.095 263 D CA 0.675 54.691 54.000 0.027 0.000 0.888 263 D CB -1.529 39.282 40.800 0.018 0.000 0.899 263 D HN 1.715 nan 8.370 nan 0.000 0.525 264 G N -0.717 108.105 108.800 0.037 0.000 2.187 264 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.261 264 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.261 264 G C 0.804 175.654 174.900 -0.083 0.000 1.000 264 G CA 0.450 45.557 45.100 0.012 0.000 0.718 264 G HN 1.414 nan 8.290 nan 0.000 0.519 265 G N -0.075 108.689 108.800 -0.060 0.000 2.349 265 G HA2 0.575 4.534 3.960 -0.000 0.000 0.281 265 G HA3 0.575 4.534 3.960 -0.000 0.000 0.281 265 G C 0.364 175.225 174.900 -0.065 0.000 1.182 265 G CA -0.635 44.440 45.100 -0.042 0.000 0.899 265 G HN 0.892 nan 8.290 nan 0.000 0.455 266 I N 1.983 122.527 120.570 -0.043 0.000 2.278 266 I HA 0.071 4.240 4.170 -0.000 0.000 0.300 266 I C 0.294 176.409 176.117 -0.004 0.000 1.174 266 I CA -0.853 60.440 61.300 -0.011 0.000 1.347 266 I CB 0.211 38.239 38.000 0.048 0.000 1.473 266 I HN 0.225 nan 8.210 nan 0.000 0.595 267 D N 8.508 128.911 120.400 0.006 0.000 2.581 267 D HA -0.026 4.613 4.640 -0.000 0.000 0.238 267 D C -1.334 174.937 176.300 -0.049 0.000 1.145 267 D CA -1.286 52.724 54.000 0.017 0.000 0.866 267 D CB 1.246 42.081 40.800 0.059 0.000 1.151 267 D HN 0.290 nan 8.370 nan 0.000 0.500 268 P HA -0.034 nan 4.420 nan 0.000 0.241 268 P C 0.338 177.385 177.300 -0.423 0.000 1.191 268 P CA 0.678 63.602 63.100 -0.293 0.000 0.771 268 P CB -0.033 31.430 31.700 -0.396 0.000 0.929 269 Y N -0.686 119.570 120.300 -0.073 0.000 2.468 269 Y HA 0.190 4.739 4.550 -0.000 0.000 0.268 269 Y C 0.994 176.815 175.900 -0.133 0.000 1.177 269 Y CA -0.342 57.671 58.100 -0.146 0.000 1.265 269 Y CB -0.395 38.017 38.460 -0.081 0.000 1.103 269 Y HN -0.224 nan 8.280 nan 0.000 0.522 270 S N 0.829 116.540 115.700 0.018 0.000 2.702 270 S HA 0.107 4.577 4.470 -0.000 0.000 0.314 270 S C 1.471 176.083 174.600 0.020 0.000 1.244 270 S CA 1.117 59.333 58.200 0.026 0.000 1.058 270 S CB -0.099 63.098 63.200 -0.004 0.000 0.783 270 S HN 0.878 nan 8.310 nan 0.000 0.503 271 G N 2.501 111.359 108.800 0.096 0.000 2.220 271 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.269 271 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.269 271 G C 0.744 175.699 174.900 0.091 0.000 0.977 271 G CA 0.609 45.801 45.100 0.153 0.000 0.634 271 G HN 0.610 nan 8.290 nan 0.000 0.539 272 L N -0.698 120.501 121.223 -0.039 0.000 2.017 272 L HA -0.033 4.306 4.340 -0.000 0.000 0.208 272 L C 2.788 179.742 176.870 0.140 0.000 1.073 272 L CA 1.771 56.494 54.840 -0.194 0.000 0.745 272 L CB -0.514 40.968 42.059 -0.963 0.000 0.894 272 L HN 0.359 nan 8.230 nan 0.000 0.432 273 L N -0.217 121.176 121.223 0.283 0.000 2.046 273 L HA -0.226 4.113 4.340 -0.000 0.000 0.208 273 L C 2.164 179.205 176.870 0.285 0.000 1.077 273 L CA 1.851 56.934 54.840 0.406 0.000 0.747 273 L CB -0.673 41.458 42.059 0.120 0.000 0.896 273 L HN 0.222 nan 8.230 nan 0.000 0.432 274 D N -0.589 119.948 120.400 0.228 0.000 2.087 274 D HA -0.299 4.340 4.640 -0.000 0.000 0.192 274 D C 2.166 178.621 176.300 0.259 0.000 0.993 274 D CA 2.049 56.195 54.000 0.243 0.000 0.828 274 D CB -0.282 40.696 40.800 0.297 0.000 0.968 274 D HN 0.456 nan 8.370 nan 0.000 0.448 275 M N 0.861 120.616 119.600 0.259 0.000 2.082 275 M HA -0.224 4.256 4.480 -0.000 0.000 0.258 275 M C 2.102 178.617 176.300 0.358 0.000 1.069 275 M CA 2.118 57.579 55.300 0.268 0.000 1.102 275 M CB -0.005 32.744 32.600 0.249 0.000 1.336 275 M HN -0.007 nan 8.290 nan 0.000 0.404 276 A N 0.186 123.305 122.820 0.499 0.000 2.019 276 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 276 A C 2.007 179.852 177.584 0.436 0.000 1.164 276 A CA 1.337 53.759 52.037 0.642 0.000 0.644 276 A CB -0.884 18.578 19.000 0.770 0.000 0.805 276 A HN 0.621 nan 8.150 nan 0.000 0.449 277 L N -1.041 120.385 121.223 0.338 0.000 2.109 277 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 277 L C 2.550 179.537 176.870 0.196 0.000 1.086 277 L CA 1.474 56.467 54.840 0.254 0.000 0.760 277 L CB -0.355 41.853 42.059 0.248 0.000 0.910 277 L HN 0.442 nan 8.230 nan 0.000 0.437 278 E N -0.074 120.241 120.200 0.193 0.000 2.106 278 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 278 E C 2.102 178.777 176.600 0.126 0.000 0.984 278 E CA 0.989 57.470 56.400 0.135 0.000 0.806 278 E CB -0.006 29.762 29.700 0.113 0.000 0.750 278 E HN 0.442 nan 8.360 nan 0.000 0.458 279 L N -0.892 120.454 121.223 0.205 0.000 2.554 279 L HA 0.135 4.475 4.340 -0.000 0.000 0.226 279 L C 1.617 178.592 176.870 0.175 0.000 1.137 279 L CA 0.494 55.477 54.840 0.239 0.000 0.863 279 L CB -0.033 42.258 42.059 0.386 0.000 0.985 279 L HN 0.379 nan 8.230 nan 0.000 0.451 280 G N -0.510 108.361 108.800 0.119 0.000 2.234 280 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.235 280 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.235 280 G C 0.629 175.448 174.900 -0.135 0.000 0.997 280 G CA 0.168 45.230 45.100 -0.063 0.000 0.623 280 G HN 0.272 nan 8.290 nan 0.000 0.514 281 F N 0.921 120.945 119.950 0.124 0.000 2.604 281 F HA 0.404 4.930 4.527 -0.000 0.000 0.298 281 F C 1.230 176.961 175.800 -0.115 0.000 1.131 281 F CA 0.933 58.931 58.000 -0.002 0.000 1.457 281 F CB 0.493 39.552 39.000 0.098 0.000 1.095 281 F HN 0.097 nan 8.300 nan 0.000 0.574 282 V N 0.873 120.883 119.914 0.161 0.000 2.656 282 V HA 0.555 4.675 4.120 -0.000 0.000 0.307 282 V C -0.196 175.996 176.094 0.163 0.000 1.051 282 V CA -1.099 61.283 62.300 0.138 0.000 0.893 282 V CB 1.987 33.942 31.823 0.220 0.000 0.999 282 V HN -0.129 nan 8.190 nan 0.000 0.426 283 V N 1.781 121.785 119.914 0.151 0.000 3.164 283 V HA 0.733 4.853 4.120 -0.000 0.000 0.313 283 V C -0.719 175.462 176.094 0.144 0.000 1.188 283 V CA -1.031 61.349 62.300 0.133 0.000 1.058 283 V CB 2.447 34.312 31.823 0.070 0.000 1.110 283 V HN 0.754 nan 8.190 nan 0.000 0.453 284 K N 1.563 122.003 120.400 0.067 0.000 2.579 284 K HA 0.427 4.746 4.320 -0.000 0.000 0.225 284 K C -2.211 174.391 176.600 0.002 0.000 0.992 284 K CA -1.342 54.930 56.287 -0.025 0.000 1.018 284 K CB 1.796 34.236 32.500 -0.100 0.000 1.249 284 K HN 0.589 nan 8.250 nan 0.000 0.489 285 P HA -0.160 nan 4.420 nan 0.000 0.216 285 P C 0.175 177.484 177.300 0.015 0.000 1.153 285 P CA 1.267 64.379 63.100 0.019 0.000 0.848 285 P CB 0.300 32.008 31.700 0.013 0.000 0.787 286 K N -0.373 120.061 120.400 0.057 0.000 2.400 286 K HA 0.355 4.675 4.320 -0.000 0.000 0.246 286 K C -0.207 176.462 176.600 0.114 0.000 0.995 286 K CA -0.838 55.513 56.287 0.106 0.000 0.840 286 K CB -0.010 32.583 32.500 0.155 0.000 1.293 286 K HN -0.164 nan 8.250 nan 0.000 0.445 287 N N 0.650 119.402 118.700 0.085 0.000 2.447 287 N HA 0.189 4.929 4.740 -0.000 0.000 0.263 287 N C 1.189 176.670 175.510 -0.049 0.000 1.226 287 N CA 2.147 55.200 53.050 0.004 0.000 0.906 287 N CB 0.673 39.167 38.487 0.012 0.000 1.060 287 N HN 1.245 nan 8.380 nan 0.000 0.468 288 G N 2.356 111.033 108.800 -0.206 0.000 2.184 288 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.264 288 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.264 288 G C -0.312 174.281 174.900 -0.512 0.000 0.975 288 G CA 0.153 45.072 45.100 -0.302 0.000 0.642 288 G HN 0.600 nan 8.290 nan 0.000 0.536 289 W N -0.718 120.391 121.300 -0.319 0.000 2.516 289 W HA 0.782 5.442 4.660 -0.000 0.000 0.343 289 W C -0.042 176.171 176.519 -0.510 0.000 1.094 289 W CA -0.997 56.214 57.345 -0.224 0.000 1.250 289 W CB 0.957 30.369 29.460 -0.081 0.000 1.308 289 W HN 0.067 nan 8.180 nan 0.000 0.588 290 Y N 1.075 121.605 120.300 0.383 0.000 2.457 290 Y HA 0.684 5.234 4.550 -0.000 0.000 0.343 290 Y C 0.072 176.171 175.900 0.332 0.000 0.994 290 Y CA -1.404 56.851 58.100 0.259 0.000 1.031 290 Y CB 1.954 40.484 38.460 0.117 0.000 1.246 290 Y HN 0.450 nan 8.280 nan 0.000 0.449 291 A N 3.218 126.261 122.820 0.373 0.000 2.414 291 A HA 0.817 5.137 4.320 -0.000 0.000 0.306 291 A C -0.894 176.781 177.584 0.152 0.000 1.054 291 A CA -1.046 51.168 52.037 0.294 0.000 0.724 291 A CB 1.276 20.404 19.000 0.213 0.000 1.267 291 A HN 0.867 nan 8.150 nan 0.000 0.418 292 R N 0.923 121.443 120.500 0.034 0.000 2.531 292 R HA 0.484 4.824 4.340 -0.000 0.000 0.273 292 R C -0.677 175.564 176.300 -0.099 0.000 1.070 292 R CA -0.124 55.861 56.100 -0.192 0.000 1.112 292 R CB 0.917 30.956 30.300 -0.436 0.000 1.049 292 R HN 0.749 nan 8.270 nan 0.000 0.508 293 E N 2.034 122.075 120.200 -0.264 0.000 2.234 293 E HA 0.293 4.643 4.350 -0.000 0.000 0.266 293 E C -1.310 175.122 176.600 -0.280 0.000 0.877 293 E CA -0.520 55.803 56.400 -0.129 0.000 0.758 293 E CB 1.704 31.354 29.700 -0.083 0.000 1.170 293 E HN 0.242 nan 8.360 nan 0.000 0.415 294 F N 1.648 121.576 119.950 -0.036 0.000 2.495 294 F HA 0.304 4.831 4.527 -0.000 0.000 0.327 294 F C -0.108 175.755 175.800 0.106 0.000 1.103 294 F CA -1.072 56.873 58.000 -0.091 0.000 0.949 294 F CB 1.025 39.803 39.000 -0.372 0.000 1.142 294 F HN 0.294 nan 8.300 nan 0.000 0.457 295 L N 3.583 125.148 121.223 0.569 0.000 2.369 295 L HA 0.271 4.610 4.340 -0.000 0.000 0.279 295 L C -0.254 176.851 176.870 0.392 0.000 1.108 295 L CA 0.037 55.131 54.840 0.422 0.000 0.852 295 L CB -0.048 42.263 42.059 0.420 0.000 1.169 295 L HN 0.515 nan 8.230 nan 0.000 0.452 296 D N 3.851 124.389 120.400 0.229 0.000 2.339 296 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 296 D C 1.168 177.545 176.300 0.129 0.000 1.183 296 D CA 0.624 54.726 54.000 0.170 0.000 0.859 296 D CB 1.499 42.365 40.800 0.110 0.000 1.067 296 D HN 0.732 nan 8.370 nan 0.000 0.484 297 E N 3.609 123.883 120.200 0.123 0.000 2.160 297 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 297 E C 1.351 177.988 176.600 0.063 0.000 0.991 297 E CA 1.412 57.863 56.400 0.086 0.000 0.810 297 E CB -0.564 29.180 29.700 0.072 0.000 0.742 297 E HN 0.754 nan 8.360 nan 0.000 0.466 298 E N -0.576 119.659 120.200 0.058 0.000 2.170 298 E HA -0.057 4.293 4.350 -0.000 0.000 0.191 298 E C 2.191 178.814 176.600 0.039 0.000 0.981 298 E CA 1.585 58.010 56.400 0.042 0.000 0.830 298 E CB 0.305 30.027 29.700 0.036 0.000 0.775 298 E HN 0.710 nan 8.360 nan 0.000 0.470 299 T N -3.319 111.262 114.554 0.045 0.000 3.044 299 T HA 0.286 4.636 4.350 -0.000 0.000 0.260 299 T C 1.384 176.107 174.700 0.039 0.000 1.019 299 T CA 0.468 62.591 62.100 0.037 0.000 0.921 299 T CB 0.700 69.588 68.868 0.034 0.000 1.053 299 T HN 0.177 nan 8.240 nan 0.000 0.533 300 G N 0.467 109.296 108.800 0.049 0.000 2.283 300 G HA2 0.048 4.007 3.960 -0.000 0.000 0.280 300 G HA3 0.048 4.007 3.960 -0.000 0.000 0.280 300 G C -0.033 174.893 174.900 0.042 0.000 1.029 300 G CA 0.623 45.751 45.100 0.047 0.000 0.840 300 G HN 1.216 nan 8.290 nan 0.000 0.505 301 E N 0.161 120.391 120.200 0.051 0.000 2.277 301 E HA 0.832 5.181 4.350 -0.000 0.000 0.266 301 E C 0.129 176.762 176.600 0.055 0.000 0.901 301 E CA -1.014 55.410 56.400 0.040 0.000 0.782 301 E CB 0.924 30.644 29.700 0.033 0.000 1.228 301 E HN 0.266 nan 8.360 nan 0.000 0.424 302 M N 2.008 121.625 119.600 0.029 0.000 2.105 302 M HA 0.405 4.884 4.480 -0.000 0.000 0.350 302 M C -0.512 175.816 176.300 0.047 0.000 1.308 302 M CA -0.606 54.710 55.300 0.027 0.000 1.108 302 M CB -0.112 32.463 32.600 -0.043 0.000 1.622 302 M HN 0.544 nan 8.290 nan 0.000 0.468 303 I N 4.289 124.912 120.570 0.090 0.000 2.328 303 I HA 0.320 4.490 4.170 -0.000 0.000 0.287 303 I C 0.732 176.926 176.117 0.127 0.000 1.012 303 I CA -0.792 60.562 61.300 0.090 0.000 1.195 303 I CB 0.805 38.855 38.000 0.083 0.000 1.350 303 I HN 0.472 nan 8.210 nan 0.000 0.464 304 R N 4.837 125.390 120.500 0.089 0.000 2.734 304 R HA 0.062 4.402 4.340 -0.000 0.000 0.266 304 R C 0.319 176.694 176.300 0.124 0.000 1.044 304 R CA -0.130 56.032 56.100 0.103 0.000 1.128 304 R CB 0.684 31.025 30.300 0.069 0.000 1.010 304 R HN 0.697 nan 8.270 nan 0.000 0.461 305 E N 2.068 122.367 120.200 0.164 0.000 2.392 305 E HA -0.033 4.317 4.350 -0.000 0.000 0.259 305 E C 0.690 177.350 176.600 0.100 0.000 1.108 305 E CA -0.588 55.892 56.400 0.134 0.000 0.916 305 E CB 0.567 30.389 29.700 0.202 0.000 0.989 305 E HN 0.492 nan 8.360 nan 0.000 0.432 306 E N 1.073 121.310 120.200 0.062 0.000 2.110 306 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 306 E C 0.634 177.255 176.600 0.035 0.000 0.988 306 E CA 1.580 57.998 56.400 0.030 0.000 0.804 306 E CB -0.843 28.857 29.700 0.001 0.000 0.745 306 E HN 0.535 nan 8.360 nan 0.000 0.458 307 K N 1.379 121.830 120.400 0.084 0.000 2.174 307 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 307 K C -0.242 176.463 176.600 0.175 0.000 1.015 307 K CA -0.362 55.955 56.287 0.051 0.000 0.933 307 K CB 1.357 33.840 32.500 -0.029 0.000 1.025 307 K HN 0.076 nan 8.250 nan 0.000 0.463 308 S N 1.025 116.763 115.700 0.064 0.000 2.449 308 S HA 0.692 5.162 4.470 -0.000 0.000 0.310 308 S C -1.422 173.431 174.600 0.421 0.000 1.096 308 S CA -0.630 57.726 58.200 0.260 0.000 1.095 308 S CB 0.027 63.220 63.200 -0.011 0.000 1.007 308 S HN 0.515 nan 8.310 nan 0.000 0.474 309 W N 3.841 125.398 121.300 0.429 0.000 2.551 309 W HA 0.588 5.248 4.660 -0.000 0.000 0.330 309 W C 0.477 177.181 176.519 0.309 0.000 1.063 309 W CA -1.052 56.500 57.345 0.344 0.000 1.222 309 W CB 0.530 30.081 29.460 0.153 0.000 1.349 309 W HN 0.360 nan 8.180 nan 0.000 0.536 310 R N 1.307 121.939 120.500 0.220 0.000 2.615 310 R HA 0.337 4.677 4.340 -0.000 0.000 0.270 310 R C 1.219 177.558 176.300 0.065 0.000 1.081 310 R CA 0.258 56.310 56.100 -0.079 0.000 1.154 310 R CB 0.174 30.286 30.300 -0.312 0.000 1.063 310 R HN 0.741 nan 8.270 nan 0.000 0.519 311 A N 2.561 125.408 122.820 0.045 0.000 1.917 311 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 311 A C 1.756 179.228 177.584 -0.187 0.000 1.182 311 A CA 1.791 53.716 52.037 -0.186 0.000 0.633 311 A CB -0.326 18.578 19.000 -0.160 0.000 0.819 311 A HN 0.656 nan 8.150 nan 0.000 0.448 312 K N 0.057 120.391 120.400 -0.110 0.000 2.211 312 K HA -0.109 4.210 4.320 -0.000 0.000 0.203 312 K C 0.413 176.964 176.600 -0.081 0.000 1.050 312 K CA 1.350 57.580 56.287 -0.094 0.000 0.945 312 K CB -0.678 31.783 32.500 -0.065 0.000 0.732 312 K HN 0.416 nan 8.250 nan 0.000 0.451 313 D N 1.627 122.011 120.400 -0.026 0.000 2.363 313 D HA -0.064 4.576 4.640 -0.000 0.000 0.220 313 D C 1.568 177.904 176.300 0.060 0.000 0.994 313 D CA 1.371 55.421 54.000 0.084 0.000 0.890 313 D CB -0.044 40.877 40.800 0.201 0.000 0.906 313 D HN 0.518 nan 8.370 nan 0.000 0.530 314 T N -1.822 112.548 114.554 -0.307 0.000 3.054 314 T HA -0.045 4.304 4.350 -0.000 0.000 0.259 314 T C 1.009 175.372 174.700 -0.562 0.000 1.092 314 T CA -0.074 61.482 62.100 -0.906 0.000 1.121 314 T CB -0.171 67.763 68.868 -1.555 0.000 0.912 314 T HN -0.063 nan 8.240 nan 0.000 0.489 315 N N 1.880 120.310 118.700 -0.450 0.000 3.027 315 N HA 0.270 5.009 4.740 -0.000 0.000 0.309 315 N C -0.576 174.376 175.510 -0.928 0.000 1.222 315 N CA 0.048 52.564 53.050 -0.889 0.000 1.187 315 N CB -0.297 37.906 38.487 -0.474 0.000 1.458 315 N HN 0.420 nan 8.380 nan 0.000 0.535 316 C N -0.063 118.861 119.300 -0.627 0.000 3.239 316 C HA 0.248 4.708 4.460 -0.000 0.000 0.329 316 C C 1.726 176.811 174.990 0.157 0.000 1.252 316 C CA -0.512 58.463 59.018 -0.072 0.000 1.323 316 C CB 0.948 28.714 27.740 0.043 0.000 1.663 316 C HN 0.631 nan 8.230 nan 0.000 0.487 317 T N -0.178 114.518 114.554 0.237 0.000 3.072 317 T HA -0.088 4.262 4.350 -0.000 0.000 0.266 317 T C 1.499 176.250 174.700 0.084 0.000 1.127 317 T CA 1.862 64.070 62.100 0.179 0.000 1.107 317 T CB -0.469 68.487 68.868 0.146 0.000 0.910 317 T HN 1.051 nan 8.240 nan 0.000 0.513 318 T N -0.783 113.834 114.554 0.105 0.000 3.023 318 T HA 0.079 4.429 4.350 -0.000 0.000 0.266 318 T C 1.446 176.146 174.700 0.000 0.000 1.093 318 T CA 0.075 62.236 62.100 0.101 0.000 1.129 318 T CB -0.582 68.406 68.868 0.199 0.000 0.899 318 T HN 0.367 nan 8.240 nan 0.000 0.491 319 F N -0.304 119.464 119.950 -0.304 0.000 2.188 319 F HA 0.293 4.819 4.527 -0.000 0.000 0.289 319 F C 1.607 176.919 175.800 -0.813 0.000 1.082 319 F CA 0.412 57.919 58.000 -0.821 0.000 1.282 319 F CB -0.062 38.178 39.000 -1.267 0.000 1.060 319 F HN 0.145 nan 8.300 nan 0.000 0.493 320 W N 0.276 121.439 121.300 -0.228 0.000 2.576 320 W HA 0.160 4.819 4.660 -0.000 0.000 0.270 320 W C 2.511 178.635 176.519 -0.659 0.000 1.255 320 W CA 0.869 57.906 57.345 -0.513 0.000 1.314 320 W CB -0.927 28.183 29.460 -0.585 0.000 1.101 320 W HN 0.118 nan 8.180 nan 0.000 0.595 321 G N 1.458 110.135 108.800 -0.204 0.000 2.446 321 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.217 321 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.217 321 G C -0.797 174.090 174.900 -0.022 0.000 1.168 321 G CA 1.141 46.183 45.100 -0.097 0.000 0.771 321 G HN 0.116 nan 8.290 nan 0.000 0.551 322 P HA -0.014 nan 4.420 nan 0.000 0.217 322 P C 2.051 179.446 177.300 0.159 0.000 1.150 322 P CA 0.631 63.742 63.100 0.019 0.000 0.832 322 P CB -0.059 31.605 31.700 -0.060 0.000 0.787 323 L N -2.108 119.110 121.223 -0.007 0.000 2.005 323 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 323 L C 2.461 179.452 176.870 0.203 0.000 1.072 323 L CA 1.483 56.227 54.840 -0.160 0.000 0.744 323 L CB -1.008 40.611 42.059 -0.734 0.000 0.895 323 L HN -0.064 nan 8.230 nan 0.000 0.433 324 F N 0.401 120.401 119.950 0.083 0.000 2.184 324 F HA -0.308 4.218 4.527 -0.000 0.000 0.301 324 F C 2.380 178.282 175.800 0.169 0.000 1.076 324 F CA 0.992 59.121 58.000 0.214 0.000 1.295 324 F CB -0.204 38.905 39.000 0.182 0.000 1.026 324 F HN 0.095 nan 8.300 nan 0.000 0.494 325 K N -1.104 119.498 120.400 0.336 0.000 2.418 325 K HA -0.063 4.257 4.320 -0.000 0.000 0.195 325 K C 0.503 177.247 176.600 0.240 0.000 1.035 325 K CA 0.110 56.534 56.287 0.229 0.000 1.003 325 K CB -0.132 32.469 32.500 0.169 0.000 0.793 325 K HN 0.232 nan 8.250 nan 0.000 0.494 326 H N 1.450 120.619 119.070 0.164 0.000 2.820 326 H HA 0.040 4.595 4.556 -0.000 0.000 0.278 326 H C 0.775 176.167 175.328 0.106 0.000 1.142 326 H CA -0.046 56.092 56.048 0.150 0.000 1.346 326 H CB 0.770 30.647 29.762 0.192 0.000 1.438 326 H HN 0.157 nan 8.280 nan 0.000 0.473 327 Q N 4.740 124.478 119.800 -0.102 0.000 2.133 327 Q HA -0.144 4.196 4.340 -0.000 0.000 0.208 327 Q C -0.937 174.958 176.000 -0.175 0.000 0.991 327 Q CA 1.864 57.602 55.803 -0.108 0.000 0.867 327 Q CB -0.314 28.381 28.738 -0.072 0.000 0.911 327 Q HN 0.582 nan 8.270 nan 0.000 0.417 328 P HA -0.181 nan 4.420 nan 0.000 0.217 328 P C 0.638 177.806 177.300 -0.220 0.000 1.148 328 P CA 1.092 64.109 63.100 -0.139 0.000 0.828 328 P CB -0.179 31.525 31.700 0.006 0.000 0.783 329 F N 0.453 119.982 119.950 -0.702 0.000 2.113 329 F HA -0.119 4.407 4.527 -0.000 0.000 0.297 329 F C 2.236 177.854 175.800 -0.304 0.000 1.103 329 F CA 1.300 58.798 58.000 -0.837 0.000 1.248 329 F CB -0.121 38.477 39.000 -0.670 0.000 0.999 329 F HN -0.295 nan 8.300 nan 0.000 0.475 330 R N 0.259 120.661 120.500 -0.163 0.000 2.096 330 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 330 R C 1.721 177.905 176.300 -0.194 0.000 1.127 330 R CA 1.573 57.550 56.100 -0.205 0.000 0.968 330 R CB -0.566 29.687 30.300 -0.079 0.000 0.861 330 R HN 0.347 nan 8.270 nan 0.000 0.440 331 D N 0.663 120.985 120.400 -0.131 0.000 2.144 331 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 331 D C 1.797 178.054 176.300 -0.071 0.000 0.978 331 D CA 1.271 55.225 54.000 -0.077 0.000 0.833 331 D CB -0.171 40.607 40.800 -0.036 0.000 0.961 331 D HN 0.205 nan 8.370 nan 0.000 0.470 332 A N 0.700 123.481 122.820 -0.064 0.000 1.972 332 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 332 A C 2.321 179.834 177.584 -0.117 0.000 1.169 332 A CA 0.753 52.779 52.037 -0.018 0.000 0.635 332 A CB -0.592 18.526 19.000 0.195 0.000 0.810 332 A HN 0.178 nan 8.150 nan 0.000 0.446 333 I N -0.085 120.358 120.570 -0.212 0.000 2.163 333 I HA -0.270 3.900 4.170 -0.000 0.000 0.240 333 I C 2.368 178.471 176.117 -0.023 0.000 1.081 333 I CA 1.564 62.786 61.300 -0.130 0.000 1.353 333 I CB -0.326 37.529 38.000 -0.241 0.000 1.054 333 I HN 0.279 nan 8.210 nan 0.000 0.407 334 K N 0.776 121.142 120.400 -0.056 0.000 2.074 334 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 334 K C 2.226 178.810 176.600 -0.026 0.000 1.048 334 K CA 1.628 57.905 56.287 -0.018 0.000 0.926 334 K CB -0.514 31.965 32.500 -0.034 0.000 0.713 334 K HN 0.300 nan 8.250 nan 0.000 0.444 335 R N 1.041 121.506 120.500 -0.059 0.000 2.115 335 R HA -0.059 4.281 4.340 -0.000 0.000 0.230 335 R C 2.187 178.413 176.300 -0.124 0.000 1.111 335 R CA 1.170 57.230 56.100 -0.067 0.000 0.976 335 R CB -0.127 30.141 30.300 -0.053 0.000 0.870 335 R HN 0.238 nan 8.270 nan 0.000 0.445 336 A N -0.831 121.852 122.820 -0.227 0.000 2.067 336 A HA -0.041 4.279 4.320 -0.000 0.000 0.217 336 A C 0.857 178.089 177.584 -0.585 0.000 1.156 336 A CA 0.794 52.541 52.037 -0.482 0.000 0.683 336 A CB -0.036 18.529 19.000 -0.725 0.000 0.808 336 A HN 0.485 nan 8.150 nan 0.000 0.455 337 Y N -1.929 118.372 120.300 0.000 0.000 2.476 337 Y HA 0.280 4.830 4.550 -0.000 0.000 0.274 337 Y C 0.990 176.911 175.900 0.035 0.000 1.120 337 Y CA -0.533 57.591 58.100 0.040 0.000 1.214 337 Y CB 0.170 38.705 38.460 0.125 0.000 1.285 337 Y HN 0.260 nan 8.280 nan 0.000 0.520 338 Q N 1.599 121.487 119.800 0.146 0.000 2.261 338 Q HA 0.376 4.716 4.340 -0.000 0.000 0.252 338 Q C -0.661 175.373 176.000 0.057 0.000 0.915 338 Q CA -0.330 55.527 55.803 0.091 0.000 0.915 338 Q CB 0.897 29.663 28.738 0.047 0.000 1.204 338 Q HN 0.228 nan 8.270 nan 0.000 0.421 339 L N 2.853 124.108 121.223 0.053 0.000 2.439 339 L HA 0.259 4.599 4.340 -0.000 0.000 0.269 339 L C 1.114 177.998 176.870 0.023 0.000 1.179 339 L CA 0.357 55.220 54.840 0.038 0.000 0.828 339 L CB 0.183 42.267 42.059 0.042 0.000 1.106 339 L HN 1.010 nan 8.230 nan 0.000 0.467 340 G N 0.000 108.810 108.800 0.017 0.000 5.446 340 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 340 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 340 G CA 0.000 45.106 45.100 0.010 0.000 0.502 340 G HN 0.000 nan 8.290 nan 0.000 0.925