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 2znb_1_B DATA FIRST_RESID 19 DATA SEQUENCE QKSVKISDDI SITQLSDKVY TYVSLAEIXX XGMVPSNGMI VINNHQAALL DATA SEQUENCE DTPINDAQTE TLVNWVADSL HAKVTTFIPN HWHGDCIGGL GYLQKKGVQS DATA SEQUENCE YANQMTIDLA KEKGLPVPEH GFTDSLTVSL DGMPLQCYYL GGGHATDNIV DATA SEQUENCE VWLPTENILF GGCMLKDNQA TSIGNISDAD VTAWPKTLDK VKAKFPSARY DATA SEQUENCE VVPGHGDYGG TELIEHTKQI VNQYIESTS 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 19 Q HA 0.000 nan 4.340 nan 0.000 0.214 19 Q C 0.000 176.022 176.000 0.036 0.000 1.003 19 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 19 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 20 K N 0.513 120.934 120.400 0.034 0.000 2.263 20 K HA 0.412 4.732 4.320 0.000 0.000 0.282 20 K C 0.159 176.786 176.600 0.045 0.000 1.089 20 K CA 0.014 56.324 56.287 0.039 0.000 0.907 20 K CB 0.956 nan 32.500 nan 0.000 1.148 20 K HN 0.438 nan 8.250 nan 0.000 0.470 21 S N 2.271 117.992 115.700 0.034 0.000 2.714 21 S HA 0.112 4.582 4.470 0.000 0.000 0.318 21 S C 0.028 174.642 174.600 0.023 0.000 1.219 21 S CA -0.298 57.917 58.200 0.026 0.000 1.175 21 S CB -0.749 62.459 63.200 0.014 0.000 0.961 21 S HN 0.480 nan 8.310 nan 0.000 0.518 22 V N 5.665 125.593 119.914 0.024 0.000 2.348 22 V HA 0.472 4.592 4.120 0.000 0.000 0.270 22 V C 0.807 176.867 176.094 -0.057 0.000 1.037 22 V CA -0.601 61.714 62.300 0.026 0.000 0.872 22 V CB 0.557 32.441 31.823 0.101 0.000 1.002 22 V HN 0.917 nan 8.190 nan 0.000 0.464 23 K N 4.646 125.023 120.400 -0.038 0.000 2.368 23 K HA 0.466 4.787 4.320 0.000 0.000 0.282 23 K C 0.507 177.035 176.600 -0.120 0.000 1.035 23 K CA 0.046 56.287 56.287 -0.077 0.000 0.973 23 K CB 0.203 32.681 32.500 -0.037 0.000 0.957 23 K HN 0.714 nan 8.250 nan 0.000 0.474 24 I N 0.196 120.626 120.570 -0.234 0.000 3.172 24 I HA 0.032 4.202 4.170 0.000 0.000 0.278 24 I C 1.074 177.102 176.117 -0.148 0.000 1.174 24 I CA 0.864 61.961 61.300 -0.338 0.000 1.445 24 I CB 0.559 38.162 38.000 -0.662 0.000 1.175 24 I HN 0.813 nan 8.210 nan 0.000 0.447 25 S N -1.288 114.337 115.700 -0.124 0.000 2.727 25 S HA 0.247 4.717 4.470 0.000 0.000 0.278 25 S C 0.005 174.571 174.600 -0.057 0.000 1.186 25 S CA -0.697 57.460 58.200 -0.072 0.000 0.836 25 S CB 1.466 64.619 63.200 -0.078 0.000 1.186 25 S HN -0.035 nan 8.310 nan 0.000 0.499 26 D N 1.386 121.762 120.400 -0.039 0.000 2.133 26 D HA -0.090 4.550 4.640 0.000 0.000 0.195 26 D C 0.999 177.280 176.300 -0.032 0.000 0.997 26 D CA 2.324 56.306 54.000 -0.029 0.000 0.840 26 D CB -0.357 40.429 40.800 -0.022 0.000 0.947 26 D HN 0.817 nan 8.370 nan 0.000 0.452 27 D N -0.989 119.387 120.400 -0.039 0.000 2.369 27 D HA 0.101 4.741 4.640 0.000 0.000 0.211 27 D C 0.362 176.638 176.300 -0.039 0.000 1.077 27 D CA -0.115 53.866 54.000 -0.032 0.000 0.842 27 D CB 0.141 40.926 40.800 -0.024 0.000 0.947 27 D HN 0.170 nan 8.370 nan 0.000 0.509 28 I N 1.138 121.664 120.570 -0.075 0.000 2.418 28 I HA 0.322 4.492 4.170 0.000 0.000 0.287 28 I C -0.414 175.622 176.117 -0.136 0.000 1.008 28 I CA -0.824 60.416 61.300 -0.101 0.000 1.104 28 I CB 1.946 39.837 38.000 -0.181 0.000 1.264 28 I HN -0.028 nan 8.210 nan 0.000 0.438 29 S N 7.335 122.981 115.700 -0.090 0.000 2.536 29 S HA 0.816 5.286 4.470 0.000 0.000 0.298 29 S C -0.844 173.691 174.600 -0.108 0.000 1.083 29 S CA -0.673 57.460 58.200 -0.111 0.000 0.995 29 S CB 2.303 65.473 63.200 -0.050 0.000 1.058 29 S HN 0.619 nan 8.310 nan 0.000 0.488 30 I N 1.502 121.973 120.570 -0.165 0.000 2.686 30 I HA 0.549 4.719 4.170 0.000 0.000 0.295 30 I C -1.384 174.727 176.117 -0.010 0.000 1.114 30 I CA -0.272 60.957 61.300 -0.118 0.000 1.038 30 I CB 2.355 40.135 38.000 -0.367 0.000 1.238 30 I HN 0.800 nan 8.210 nan 0.000 0.420 31 T N 5.888 120.473 114.554 0.052 0.000 2.841 31 T HA 0.245 4.596 4.350 0.000 0.000 0.285 31 T C -0.743 173.950 174.700 -0.012 0.000 0.991 31 T CA -0.279 61.847 62.100 0.044 0.000 0.966 31 T CB 1.439 70.322 68.868 0.025 0.000 0.962 31 T HN 0.606 nan 8.240 nan 0.000 0.438 32 Q N 3.376 123.132 119.800 -0.075 0.000 2.304 32 Q HA 0.318 4.658 4.340 0.000 0.000 0.260 32 Q C 0.091 175.831 176.000 -0.433 0.000 0.965 32 Q CA -0.224 55.292 55.803 -0.477 0.000 0.898 32 Q CB 0.500 28.901 28.738 -0.561 0.000 1.196 32 Q HN 0.694 nan 8.270 nan 0.000 0.402 33 L N 2.203 123.114 121.223 -0.520 0.000 2.638 33 L HA 0.234 4.574 4.340 0.000 0.000 0.232 33 L C 0.427 177.171 176.870 -0.210 0.000 1.099 33 L CA 0.082 54.640 54.840 -0.471 0.000 0.883 33 L CB 0.375 42.076 42.059 -0.598 0.000 1.136 33 L HN 0.776 nan 8.230 nan 0.000 0.492 34 S N -3.162 112.379 115.700 -0.264 0.000 2.660 34 S HA 0.129 4.599 4.470 0.000 0.000 0.264 34 S C -0.281 174.197 174.600 -0.202 0.000 1.131 34 S CA -0.672 57.440 58.200 -0.146 0.000 0.846 34 S CB 0.674 63.827 63.200 -0.079 0.000 1.151 34 S HN -0.057 nan 8.310 nan 0.000 0.486 35 D N 0.726 121.061 120.400 -0.108 0.000 2.144 35 D HA 0.021 4.661 4.640 0.000 0.000 0.200 35 D C 1.159 177.439 176.300 -0.035 0.000 0.978 35 D CA 1.215 55.173 54.000 -0.069 0.000 0.833 35 D CB -0.031 40.749 40.800 -0.032 0.000 0.961 35 D HN 0.531 nan 8.370 nan 0.000 0.470 36 K N -0.127 120.246 120.400 -0.044 0.000 2.358 36 K HA 0.188 4.508 4.320 0.000 0.000 0.200 36 K C -0.123 176.503 176.600 0.043 0.000 1.030 36 K CA 0.024 56.321 56.287 0.018 0.000 1.097 36 K CB 2.122 34.613 32.500 -0.015 0.000 0.862 36 K HN -0.115 nan 8.250 nan 0.000 0.534 37 V N 1.520 121.389 119.914 -0.075 0.000 2.588 37 V HA 0.376 4.496 4.120 0.000 0.000 0.304 37 V C -1.269 174.679 176.094 -0.244 0.000 1.042 37 V CA -0.970 61.291 62.300 -0.065 0.000 0.877 37 V CB 1.101 32.858 31.823 -0.111 0.000 0.996 37 V HN 0.012 nan 8.190 nan 0.000 0.425 38 Y N 1.180 121.430 120.300 -0.084 0.000 2.536 38 Y HA 0.725 5.275 4.550 0.000 0.000 0.347 38 Y C 0.345 176.153 175.900 -0.153 0.000 1.000 38 Y CA -0.809 57.237 58.100 -0.090 0.000 1.051 38 Y CB 2.394 40.867 38.460 0.021 0.000 1.259 38 Y HN 0.559 nan 8.280 nan 0.000 0.468 39 T N 2.306 116.826 114.554 -0.058 0.000 2.861 39 T HA 0.611 4.961 4.350 0.000 0.000 0.287 39 T C -1.461 173.180 174.700 -0.098 0.000 1.003 39 T CA -0.511 61.470 62.100 -0.198 0.000 0.977 39 T CB 0.272 68.947 68.868 -0.321 0.000 0.996 39 T HN 0.499 nan 8.240 nan 0.000 0.448 40 Y N 2.170 122.400 120.300 -0.115 0.000 2.567 40 Y HA 0.854 5.404 4.550 0.000 0.000 0.333 40 Y C -1.356 174.501 175.900 -0.073 0.000 1.106 40 Y CA -1.450 56.587 58.100 -0.106 0.000 1.157 40 Y CB 1.014 39.392 38.460 -0.136 0.000 1.277 40 Y HN 0.312 nan 8.280 nan 0.000 0.490 41 V N 2.261 122.240 119.914 0.110 0.000 2.443 41 V HA 0.410 4.530 4.120 0.000 0.000 0.293 41 V C -0.639 175.556 176.094 0.169 0.000 1.021 41 V CA -0.617 61.729 62.300 0.077 0.000 0.848 41 V CB 1.191 33.031 31.823 0.028 0.000 0.998 41 V HN 0.868 nan 8.190 nan 0.000 0.424 42 S N 5.645 121.474 115.700 0.216 0.000 2.437 42 S HA 0.729 5.200 4.470 0.000 0.000 0.305 42 S C -0.640 174.019 174.600 0.098 0.000 1.109 42 S CA -0.497 57.798 58.200 0.158 0.000 1.099 42 S CB 0.557 63.894 63.200 0.227 0.000 1.004 42 S HN 0.577 nan 8.310 nan 0.000 0.475 43 L N 3.887 125.140 121.223 0.050 0.000 2.309 43 L HA 0.822 5.162 4.340 0.000 0.000 0.282 43 L C 0.078 176.964 176.870 0.026 0.000 1.036 43 L CA -0.581 54.282 54.840 0.037 0.000 0.806 43 L CB 1.483 43.552 42.059 0.018 0.000 1.220 43 L HN 0.741 nan 8.230 nan 0.000 0.429 44 A N 2.287 125.123 122.820 0.028 0.000 2.549 44 A HA 0.557 4.877 4.320 0.000 0.000 0.297 44 A C -1.125 176.466 177.584 0.011 0.000 1.061 44 A CA -0.597 51.451 52.037 0.018 0.000 0.690 44 A CB 1.854 20.870 19.000 0.026 0.000 1.287 44 A HN 0.603 nan 8.150 nan 0.000 0.402 45 E N 0.801 121.004 120.200 0.005 0.000 2.259 45 E HA 0.556 4.906 4.350 0.000 0.000 0.281 45 E C 0.114 176.715 176.600 0.001 0.000 1.037 45 E CA 0.546 56.947 56.400 0.001 0.000 0.854 45 E CB 0.573 30.273 29.700 -0.001 0.000 1.051 45 E HN 1.252 nan 8.360 nan 0.000 0.409 51 M N 2.157 121.754 119.600 -0.005 0.000 3.237 51 M HA 0.492 4.972 4.480 0.000 0.000 0.266 51 M C -0.213 176.088 176.300 0.003 0.000 1.456 51 M CA -0.178 55.122 55.300 -0.000 0.000 1.593 51 M CB 0.134 32.734 32.600 0.000 0.000 1.129 51 M HN -0.020 nan 8.290 nan 0.000 0.547 52 V N 6.809 126.723 119.914 0.000 0.000 2.614 52 V HA 0.400 4.520 4.120 0.000 0.000 0.291 52 V C -1.877 174.242 176.094 0.041 0.000 1.049 52 V CA -0.944 61.356 62.300 0.001 0.000 1.038 52 V CB 0.642 32.444 31.823 -0.035 0.000 0.980 52 V HN 0.639 nan 8.190 nan 0.000 0.481 53 P HA 0.387 nan 4.420 nan 0.000 0.296 53 P C -1.089 176.356 177.300 0.241 0.000 1.301 53 P CA -0.427 62.743 63.100 0.116 0.000 0.862 53 P CB 1.785 33.537 31.700 0.087 0.000 1.046 54 S N 2.296 118.114 115.700 0.197 0.000 2.536 54 S HA 0.572 5.042 4.470 0.000 0.000 0.287 54 S C -0.492 174.110 174.600 0.003 0.000 1.101 54 S CA -0.795 57.513 58.200 0.181 0.000 0.950 54 S CB 0.988 64.320 63.200 0.220 0.000 1.056 54 S HN 0.277 nan 8.310 nan 0.000 0.481 55 N N 0.546 119.147 118.700 -0.165 0.000 2.477 55 N HA 0.862 5.602 4.740 0.000 0.000 0.284 55 N C 0.032 175.231 175.510 -0.518 0.000 1.182 55 N CA -0.321 52.508 53.050 -0.369 0.000 0.949 55 N CB 1.639 39.993 38.487 -0.223 0.000 1.204 55 N HN 1.062 nan 8.380 nan 0.000 0.526 56 G N -0.676 107.418 108.800 -1.176 0.000 2.608 56 G HA2 0.567 4.527 3.960 0.000 0.000 0.291 56 G HA3 0.567 4.527 3.960 0.000 0.000 0.291 56 G C -1.346 172.980 174.900 -0.957 0.000 1.425 56 G CA -0.548 43.971 45.100 -0.970 0.000 0.787 56 G HN 0.258 nan 8.290 nan 0.000 0.484 57 M N -0.057 119.211 119.600 -0.554 0.000 2.662 57 M HA 0.610 5.090 4.480 0.000 0.000 0.310 57 M C -0.989 175.338 176.300 0.044 0.000 1.204 57 M CA -0.713 54.405 55.300 -0.304 0.000 0.891 57 M CB 1.981 34.320 32.600 -0.434 0.000 1.732 57 M HN 0.353 nan 8.290 nan 0.000 0.467 58 I N 1.532 122.160 120.570 0.098 0.000 2.447 58 I HA 0.477 4.647 4.170 0.000 0.000 0.287 58 I C -0.922 175.279 176.117 0.141 0.000 1.023 58 I CA -0.807 60.578 61.300 0.142 0.000 1.083 58 I CB 2.106 40.194 38.000 0.145 0.000 1.245 58 I HN 0.290 nan 8.210 nan 0.000 0.434 59 V N 7.019 126.991 119.914 0.097 0.000 2.448 59 V HA 0.523 4.643 4.120 0.000 0.000 0.295 59 V C 0.023 176.162 176.094 0.075 0.000 1.025 59 V CA -0.516 61.828 62.300 0.073 0.000 0.859 59 V CB 1.887 33.723 31.823 0.022 0.000 0.988 59 V HN 0.462 nan 8.190 nan 0.000 0.431 60 I N 3.838 124.459 120.570 0.086 0.000 2.530 60 I HA 0.597 4.768 4.170 0.000 0.000 0.297 60 I C -0.599 175.527 176.117 0.015 0.000 1.011 60 I CA -0.584 60.751 61.300 0.059 0.000 1.107 60 I CB 2.195 40.247 38.000 0.086 0.000 1.285 60 I HN 0.686 nan 8.210 nan 0.000 0.436 61 N N 4.168 122.861 118.700 -0.012 0.000 2.600 61 N HA 0.227 4.967 4.740 0.000 0.000 0.272 61 N C -1.026 174.442 175.510 -0.070 0.000 1.095 61 N CA -0.347 52.676 53.050 -0.046 0.000 0.993 61 N CB 0.803 39.268 38.487 -0.036 0.000 1.603 61 N HN 0.523 nan 8.380 nan 0.000 0.526 62 N N 3.628 122.236 118.700 -0.152 0.000 2.725 62 N HA -0.212 4.529 4.740 0.000 0.000 0.251 62 N C -0.825 174.607 175.510 -0.129 0.000 1.031 62 N CA 1.318 54.247 53.050 -0.202 0.000 0.720 62 N CB -1.471 36.974 38.487 -0.069 0.000 0.930 62 N HN 0.765 nan 8.380 nan 0.000 0.543 63 H N -3.228 115.855 119.070 0.022 0.000 2.899 63 H HA -0.198 4.359 4.556 0.000 0.000 0.282 63 H C -0.184 175.157 175.328 0.021 0.000 1.198 63 H CA 1.445 57.507 56.048 0.023 0.000 1.140 63 H CB -1.683 28.093 29.762 0.022 0.000 1.317 63 H HN 0.649 nan 8.280 nan 0.000 0.375 64 Q N -0.557 119.294 119.800 0.085 0.000 2.347 64 Q HA 0.809 5.149 4.340 0.000 0.000 0.271 64 Q C -0.614 175.419 176.000 0.057 0.000 1.064 64 Q CA -0.257 55.589 55.803 0.071 0.000 0.800 64 Q CB 3.058 31.830 28.738 0.057 0.000 1.304 64 Q HN 0.384 nan 8.270 nan 0.000 0.438 65 A N 1.133 123.993 122.820 0.067 0.000 2.386 65 A HA 0.887 5.207 4.320 0.000 0.000 0.311 65 A C -1.263 176.378 177.584 0.094 0.000 1.068 65 A CA -0.562 51.517 52.037 0.071 0.000 0.743 65 A CB 1.483 20.522 19.000 0.064 0.000 1.258 65 A HN 0.692 nan 8.150 nan 0.000 0.429 66 A N 1.394 124.270 122.820 0.093 0.000 2.292 66 A HA 0.648 4.969 4.320 0.000 0.000 0.319 66 A C -0.781 176.890 177.584 0.145 0.000 1.206 66 A CA -0.403 51.705 52.037 0.118 0.000 0.835 66 A CB 0.554 19.598 19.000 0.073 0.000 1.164 66 A HN 1.497 nan 8.150 nan 0.000 0.505 67 L N 3.621 124.978 121.223 0.224 0.000 2.287 67 L HA 0.564 4.904 4.340 0.000 0.000 0.287 67 L C -0.975 176.070 176.870 0.292 0.000 1.022 67 L CA -0.155 54.859 54.840 0.290 0.000 0.814 67 L CB 0.908 43.187 42.059 0.367 0.000 1.217 67 L HN 0.591 nan 8.230 nan 0.000 0.420 68 L N 5.468 126.815 121.223 0.206 0.000 2.264 68 L HA 0.493 4.833 4.340 0.000 0.000 0.287 68 L C -0.871 176.200 176.870 0.335 0.000 1.039 68 L CA -0.756 54.187 54.840 0.171 0.000 0.829 68 L CB 0.508 42.671 42.059 0.173 0.000 1.211 68 L HN 0.661 nan 8.230 nan 0.000 0.427 69 D N 0.516 121.156 120.400 0.399 0.000 10.707 69 D HA -0.120 4.520 4.640 0.000 0.000 0.329 69 D C -0.116 176.585 176.300 0.668 0.000 3.123 69 D CA 0.978 55.308 54.000 0.549 0.000 2.734 69 D CB 0.278 41.334 40.800 0.427 0.000 1.209 69 D HN 0.740 nan 8.370 nan 0.000 0.938 70 T N -1.142 113.723 114.554 0.518 0.000 2.948 70 T HA 0.820 5.171 4.350 0.000 0.000 0.285 70 T C -2.595 172.240 174.700 0.225 0.000 1.019 70 T CA -1.757 60.490 62.100 0.245 0.000 1.013 70 T CB 2.290 71.152 68.868 -0.011 0.000 1.117 70 T HN 0.003 nan 8.240 nan 0.000 0.533 71 P HA 0.262 nan 4.420 nan 0.000 0.275 71 P C 0.972 178.316 177.300 0.073 0.000 1.270 71 P CA -0.580 62.582 63.100 0.104 0.000 0.791 71 P CB 0.304 31.985 31.700 -0.032 0.000 1.089 72 I N -0.086 120.525 120.570 0.069 0.000 2.530 72 I HA -0.201 3.969 4.170 0.000 0.000 0.257 72 I C 0.674 176.806 176.117 0.025 0.000 1.179 72 I CA 1.739 63.070 61.300 0.052 0.000 1.440 72 I CB -0.749 37.280 38.000 0.048 0.000 1.087 72 I HN 0.459 nan 8.210 nan 0.000 0.440 73 N N -3.242 115.456 118.700 -0.003 0.000 2.853 73 N HA 0.222 4.962 4.740 0.000 0.000 0.258 73 N C 0.123 175.598 175.510 -0.058 0.000 1.444 73 N CA -0.614 52.425 53.050 -0.018 0.000 0.837 73 N CB 0.319 38.794 38.487 -0.020 0.000 1.489 73 N HN -0.278 nan 8.380 nan 0.000 0.529 74 D N -0.054 120.314 120.400 -0.054 0.000 2.117 74 D HA -0.113 4.527 4.640 0.000 0.000 0.197 74 D C 1.859 178.010 176.300 -0.248 0.000 0.987 74 D CA 1.955 55.896 54.000 -0.098 0.000 0.829 74 D CB -0.735 40.063 40.800 -0.003 0.000 0.961 74 D HN 0.657 nan 8.370 nan 0.000 0.460 75 A N 1.073 123.794 122.820 -0.164 0.000 1.873 75 A HA -0.282 4.038 4.320 0.000 0.000 0.218 75 A C 2.121 179.573 177.584 -0.219 0.000 1.193 75 A CA 1.837 53.767 52.037 -0.179 0.000 0.629 75 A CB -0.785 18.154 19.000 -0.101 0.000 0.826 75 A HN 0.253 nan 8.150 nan 0.000 0.447 76 Q N -1.262 118.434 119.800 -0.173 0.000 2.230 76 Q HA -0.096 4.245 4.340 0.000 0.000 0.202 76 Q C 2.124 177.977 176.000 -0.244 0.000 0.963 76 Q CA 1.608 57.306 55.803 -0.176 0.000 0.866 76 Q CB -0.317 28.349 28.738 -0.120 0.000 0.931 76 Q HN 0.706 nan 8.270 nan 0.000 0.452 77 T N 1.045 115.436 114.554 -0.273 0.000 2.777 77 T HA -0.185 4.166 4.350 0.000 0.000 0.266 77 T C 1.681 176.109 174.700 -0.453 0.000 1.040 77 T CA 1.454 63.377 62.100 -0.294 0.000 1.141 77 T CB -0.102 68.654 68.868 -0.186 0.000 0.868 77 T HN 0.411 nan 8.240 nan 0.000 0.444 78 E N 0.525 120.248 120.200 -0.795 0.000 2.072 78 E HA -0.146 4.204 4.350 0.000 0.000 0.191 78 E C 2.087 178.476 176.600 -0.352 0.000 0.985 78 E CA 1.361 57.197 56.400 -0.942 0.000 0.801 78 E CB -0.119 28.946 29.700 -1.059 0.000 0.750 78 E HN 0.350 nan 8.360 nan 0.000 0.452 79 T N 1.786 116.180 114.554 -0.267 0.000 2.652 79 T HA -0.194 4.156 4.350 0.000 0.000 0.267 79 T C 1.788 176.428 174.700 -0.100 0.000 1.039 79 T CA 1.374 63.389 62.100 -0.143 0.000 1.153 79 T CB -0.398 68.387 68.868 -0.139 0.000 0.863 79 T HN 0.154 nan 8.240 nan 0.000 0.428 80 L N 1.323 122.439 121.223 -0.179 0.000 2.042 80 L HA -0.058 4.282 4.340 0.000 0.000 0.210 80 L C 2.423 179.274 176.870 -0.032 0.000 1.076 80 L CA 1.539 56.270 54.840 -0.182 0.000 0.749 80 L CB -0.829 41.005 42.059 -0.376 0.000 0.893 80 L HN 0.091 nan 8.230 nan 0.000 0.432 81 V N 0.175 120.069 119.914 -0.033 0.000 2.358 81 V HA -0.256 3.864 4.120 0.000 0.000 0.246 81 V C 2.400 178.541 176.094 0.077 0.000 1.047 81 V CA 1.831 64.171 62.300 0.065 0.000 1.035 81 V CB -0.847 31.090 31.823 0.189 0.000 0.658 81 V HN 0.516 nan 8.190 nan 0.000 0.452 82 N N -1.101 117.635 118.700 0.059 0.000 2.166 82 N HA -0.210 4.530 4.740 0.000 0.000 0.186 82 N C 1.415 176.955 175.510 0.050 0.000 1.019 82 N CA 1.595 54.674 53.050 0.048 0.000 0.856 82 N CB -0.436 38.069 38.487 0.031 0.000 0.993 82 N HN 0.702 nan 8.380 nan 0.000 0.426 83 W N 1.751 122.986 121.300 -0.109 0.000 2.333 83 W HA -0.155 4.506 4.660 0.001 0.000 0.316 83 W C 2.009 178.430 176.519 -0.163 0.000 1.215 83 W CA 1.174 58.441 57.345 -0.130 0.000 1.278 83 W CB -0.466 28.912 29.460 -0.136 0.000 1.154 83 W HN -0.223 nan 8.180 nan 0.000 0.486 84 V N 1.298 121.297 119.914 0.141 0.000 2.453 84 V HA -0.336 3.784 4.120 0.000 0.000 0.252 84 V C 2.336 178.292 176.094 -0.229 0.000 1.068 84 V CA 2.078 64.335 62.300 -0.072 0.000 1.070 84 V CB -1.664 30.185 31.823 0.044 0.000 0.664 84 V HN 0.387 nan 8.190 nan 0.000 0.461 85 A N -0.513 122.215 122.820 -0.155 0.000 1.898 85 A HA -0.142 4.178 4.320 0.000 0.000 0.214 85 A C 1.998 179.416 177.584 -0.276 0.000 1.183 85 A CA 1.527 53.475 52.037 -0.148 0.000 0.622 85 A CB -0.386 18.581 19.000 -0.055 0.000 0.824 85 A HN 0.518 nan 8.150 nan 0.000 0.444 86 D N -0.382 119.816 120.400 -0.338 0.000 2.162 86 D HA -0.004 4.636 4.640 0.000 0.000 0.203 86 D C 1.906 177.789 176.300 -0.694 0.000 0.967 86 D CA 1.606 55.373 54.000 -0.388 0.000 0.840 86 D CB 0.059 40.713 40.800 -0.243 0.000 0.972 86 D HN 0.401 nan 8.370 nan 0.000 0.482 87 S N -0.484 114.624 115.700 -0.987 0.000 2.599 87 S HA 0.207 4.677 4.470 0.000 0.000 0.236 87 S C 1.912 175.889 174.600 -1.038 0.000 1.077 87 S CA -0.233 57.335 58.200 -1.054 0.000 0.906 87 S CB 0.695 63.068 63.200 -1.378 0.000 0.804 87 S HN 0.107 nan 8.310 nan 0.000 0.497 88 L N 1.420 122.060 121.223 -0.972 0.000 2.558 88 L HA 0.184 4.524 4.340 0.000 0.000 0.225 88 L C -0.175 176.484 176.870 -0.353 0.000 1.128 88 L CA 0.289 54.791 54.840 -0.563 0.000 0.868 88 L CB -0.460 41.312 42.059 -0.479 0.000 1.006 88 L HN 0.420 nan 8.230 nan 0.000 0.454 89 H N -0.496 118.469 119.070 -0.176 0.000 2.626 89 H HA -0.135 4.421 4.556 0.000 0.000 0.317 89 H C 0.212 175.544 175.328 0.006 0.000 1.140 89 H CA 0.652 56.646 56.048 -0.089 0.000 1.134 89 H CB -1.428 28.294 29.762 -0.067 0.000 1.486 89 H HN 0.450 nan 8.280 nan 0.000 0.417 90 A N 0.776 123.599 122.820 0.004 0.000 2.414 90 A HA 0.578 4.898 4.320 0.000 0.000 0.306 90 A C 0.024 177.625 177.584 0.028 0.000 1.054 90 A CA -0.844 51.231 52.037 0.064 0.000 0.724 90 A CB 2.198 21.223 19.000 0.043 0.000 1.267 90 A HN 0.246 nan 8.150 nan 0.000 0.418 91 K N 2.399 122.832 120.400 0.056 0.000 2.213 91 K HA 0.521 4.841 4.320 0.000 0.000 0.270 91 K C -1.084 175.552 176.600 0.060 0.000 1.002 91 K CA -0.420 55.895 56.287 0.046 0.000 0.868 91 K CB 1.175 33.702 32.500 0.044 0.000 1.093 91 K HN 0.427 nan 8.250 nan 0.000 0.454 92 V N 4.805 124.758 119.914 0.065 0.000 2.446 92 V HA 0.001 4.121 4.120 0.000 0.000 0.276 92 V C 1.210 177.356 176.094 0.088 0.000 1.030 92 V CA 0.475 62.828 62.300 0.089 0.000 1.033 92 V CB 0.643 32.531 31.823 0.108 0.000 0.993 92 V HN 1.054 nan 8.190 nan 0.000 0.477 93 T N -0.026 114.591 114.554 0.104 0.000 3.003 93 T HA 0.209 4.559 4.350 0.000 0.000 0.261 93 T C 0.533 175.331 174.700 0.164 0.000 1.003 93 T CA -0.038 62.127 62.100 0.110 0.000 0.917 93 T CB 0.429 69.355 68.868 0.096 0.000 1.084 93 T HN 0.549 nan 8.240 nan 0.000 0.522 94 T N 1.727 116.398 114.554 0.194 0.000 2.916 94 T HA 0.673 5.023 4.350 0.000 0.000 0.305 94 T C -2.216 172.679 174.700 0.324 0.000 1.119 94 T CA -0.576 61.683 62.100 0.266 0.000 1.008 94 T CB 2.304 71.288 68.868 0.193 0.000 1.129 94 T HN 0.238 nan 8.240 nan 0.000 0.480 95 F N 2.551 122.631 119.950 0.217 0.000 2.588 95 F HA 0.742 5.269 4.527 0.000 0.000 0.314 95 F C -2.225 173.718 175.800 0.239 0.000 1.134 95 F CA -1.223 56.891 58.000 0.190 0.000 0.961 95 F CB 0.994 40.080 39.000 0.142 0.000 1.239 95 F HN 0.480 nan 8.300 nan 0.000 0.448 96 I N 8.027 128.151 120.570 -0.743 0.000 2.478 96 I HA 0.412 4.582 4.170 0.000 0.000 0.287 96 I C -2.617 173.032 176.117 -0.779 0.000 1.042 96 I CA -1.859 59.121 61.300 -0.534 0.000 1.067 96 I CB 2.575 40.520 38.000 -0.093 0.000 1.233 96 I HN 0.342 nan 8.210 nan 0.000 0.431 97 P HA 0.175 nan 4.420 nan 0.000 0.287 97 P C -0.345 176.917 177.300 -0.063 0.000 1.270 97 P CA -0.473 62.487 63.100 -0.233 0.000 0.844 97 P CB 1.799 33.534 31.700 0.059 0.000 1.068 98 N N 1.143 119.804 118.700 -0.066 0.000 2.300 98 N HA -0.086 4.654 4.740 0.000 0.000 0.179 98 N C 0.387 175.938 175.510 0.069 0.000 1.016 98 N CA 0.966 53.989 53.050 -0.044 0.000 0.876 98 N CB 0.220 38.621 38.487 -0.143 0.000 0.979 98 N HN 0.654 nan 8.380 nan 0.000 0.432 99 H N -3.382 115.704 119.070 0.026 0.000 2.865 99 H HA -0.003 4.553 4.556 0.000 0.000 0.265 99 H C 0.015 175.376 175.328 0.055 0.000 1.477 99 H CA -0.648 55.414 56.048 0.023 0.000 1.157 99 H CB -0.748 28.967 29.762 -0.078 0.000 1.858 99 H HN 0.111 nan 8.280 nan 0.000 0.594 100 W N 0.865 122.170 121.300 0.009 0.000 3.256 100 W HA 0.241 4.901 4.660 0.000 0.000 0.269 100 W C -0.702 175.861 176.519 0.074 0.000 1.310 100 W CA -0.161 57.185 57.345 0.002 0.000 1.673 100 W CB -0.994 28.459 29.460 -0.012 0.000 1.115 100 W HN 0.396 nan 8.180 nan 0.000 0.686 101 H N 0.020 118.748 119.070 -0.571 0.000 2.771 101 H HA 0.168 4.724 4.556 0.000 0.000 0.364 101 H C 1.878 177.112 175.328 -0.156 0.000 1.133 101 H CA 0.183 55.944 56.048 -0.480 0.000 1.423 101 H CB 1.310 30.881 29.762 -0.320 0.000 1.425 101 H HN 0.036 nan 8.280 nan 0.000 0.606 102 G N 1.164 110.006 108.800 0.071 0.000 2.501 102 G HA2 -0.261 3.699 3.960 0.000 0.000 0.220 102 G HA3 -0.261 3.699 3.960 0.000 0.000 0.220 102 G C 0.849 175.797 174.900 0.080 0.000 1.114 102 G CA 0.904 46.052 45.100 0.079 0.000 0.757 102 G HN 0.804 nan 8.290 nan 0.000 0.559 103 D N -0.557 119.894 120.400 0.085 0.000 2.324 103 D HA 0.072 4.712 4.640 0.000 0.000 0.235 103 D C 1.474 177.837 176.300 0.104 0.000 1.095 103 D CA 0.005 54.076 54.000 0.118 0.000 0.871 103 D CB -0.518 40.391 40.800 0.182 0.000 0.906 103 D HN 0.341 nan 8.370 nan 0.000 0.522 104 C N -0.327 119.013 119.300 0.066 0.000 2.854 104 C HA 0.286 4.746 4.460 0.000 0.000 0.524 104 C C 1.911 177.068 174.990 0.278 0.000 1.332 104 C CA -0.354 58.732 59.018 0.113 0.000 2.553 104 C CB -0.099 27.560 27.740 -0.134 0.000 3.360 104 C HN 0.464 nan 8.230 nan 0.000 0.541 105 I N -0.217 120.464 120.570 0.185 0.000 4.009 105 I HA 0.439 4.609 4.170 0.000 0.000 0.331 105 I C 1.694 177.856 176.117 0.076 0.000 1.462 105 I CA 0.596 61.999 61.300 0.172 0.000 1.117 105 I CB -0.522 37.606 38.000 0.213 0.000 1.091 105 I HN 0.118 nan 8.210 nan 0.000 0.410 106 G N 1.862 110.709 108.800 0.077 0.000 2.475 106 G HA2 -0.200 3.761 3.960 0.000 0.000 0.220 106 G HA3 -0.200 3.761 3.960 0.000 0.000 0.220 106 G C 1.317 176.227 174.900 0.016 0.000 1.125 106 G CA 0.976 46.108 45.100 0.052 0.000 0.755 106 G HN 0.587 nan 8.290 nan 0.000 0.565 107 G N -0.401 108.388 108.800 -0.019 0.000 3.502 107 G HA2 0.290 4.250 3.960 0.000 0.000 0.267 107 G HA3 0.290 4.250 3.960 0.000 0.000 0.267 107 G C 1.262 176.112 174.900 -0.082 0.000 1.090 107 G CA 0.172 45.250 45.100 -0.038 0.000 0.795 107 G HN 0.292 nan 8.290 nan 0.000 0.535 108 L N 1.509 122.639 121.223 -0.156 0.000 2.079 108 L HA 0.086 4.426 4.340 0.000 0.000 0.210 108 L C 2.613 179.419 176.870 -0.106 0.000 1.081 108 L CA 2.397 57.097 54.840 -0.233 0.000 0.752 108 L CB -0.726 41.235 42.059 -0.164 0.000 0.896 108 L HN 0.158 nan 8.230 nan 0.000 0.433 109 G N -1.391 107.389 108.800 -0.034 0.000 2.505 109 G HA2 -0.429 3.531 3.960 0.000 0.000 0.220 109 G HA3 -0.429 3.531 3.960 0.000 0.000 0.220 109 G C 1.574 176.462 174.900 -0.021 0.000 1.145 109 G CA 1.237 46.327 45.100 -0.017 0.000 0.761 109 G HN 0.577 nan 8.290 nan 0.000 0.571 110 Y N 1.299 121.548 120.300 -0.084 0.000 2.114 110 Y HA -0.076 4.474 4.550 0.000 0.000 0.284 110 Y C 2.612 178.463 175.900 -0.083 0.000 1.143 110 Y CA 1.599 59.653 58.100 -0.075 0.000 1.135 110 Y CB -0.420 37.992 38.460 -0.080 0.000 0.980 110 Y HN 0.129 nan 8.280 nan 0.000 0.499 111 L N 0.104 121.160 121.223 -0.279 0.000 2.042 111 L HA -0.298 4.043 4.340 0.000 0.000 0.210 111 L C 2.568 179.274 176.870 -0.273 0.000 1.076 111 L CA 1.921 56.567 54.840 -0.323 0.000 0.749 111 L CB -0.816 41.110 42.059 -0.222 0.000 0.893 111 L HN 0.335 nan 8.230 nan 0.000 0.432 112 Q N -0.030 119.655 119.800 -0.190 0.000 2.084 112 Q HA -0.254 4.086 4.340 0.000 0.000 0.202 112 Q C 2.252 178.159 176.000 -0.155 0.000 0.978 112 Q CA 1.532 57.253 55.803 -0.138 0.000 0.844 112 Q CB -0.130 28.551 28.738 -0.095 0.000 0.898 112 Q HN 0.380 nan 8.270 nan 0.000 0.426 113 K N 0.746 121.031 120.400 -0.191 0.000 2.097 113 K HA -0.147 4.173 4.320 0.000 0.000 0.206 113 K C 1.525 177.990 176.600 -0.225 0.000 1.049 113 K CA 0.962 57.144 56.287 -0.176 0.000 0.933 113 K CB 0.252 32.658 32.500 -0.156 0.000 0.717 113 K HN -0.090 nan 8.250 nan 0.000 0.442 114 K N -0.399 119.781 120.400 -0.366 0.000 2.504 114 K HA 0.010 4.330 4.320 0.000 0.000 0.195 114 K C 0.857 177.354 176.600 -0.171 0.000 1.036 114 K CA 0.940 57.034 56.287 -0.322 0.000 0.984 114 K CB 0.011 32.228 32.500 -0.471 0.000 0.788 114 K HN 0.474 nan 8.250 nan 0.000 0.488 115 G N 1.293 110.010 108.800 -0.139 0.000 2.212 115 G HA2 -0.221 3.739 3.960 0.000 0.000 0.255 115 G HA3 -0.221 3.739 3.960 0.000 0.000 0.255 115 G C -0.002 174.872 174.900 -0.044 0.000 1.062 115 G CA 0.163 45.217 45.100 -0.075 0.000 0.815 115 G HN 0.097 nan 8.290 nan 0.000 0.497 116 V N 0.579 120.461 119.914 -0.054 0.000 2.607 116 V HA 0.333 4.453 4.120 0.000 0.000 0.289 116 V C 0.878 177.001 176.094 0.050 0.000 1.053 116 V CA -0.315 61.994 62.300 0.016 0.000 0.996 116 V CB 1.694 33.526 31.823 0.016 0.000 0.995 116 V HN 0.476 nan 8.190 nan 0.000 0.476 117 Q N 2.467 122.337 119.800 0.116 0.000 2.267 117 Q HA 0.441 4.782 4.340 0.000 0.000 0.255 117 Q C -0.221 175.865 176.000 0.144 0.000 0.923 117 Q CA -0.199 55.670 55.803 0.110 0.000 0.925 117 Q CB 1.640 30.510 28.738 0.220 0.000 1.195 117 Q HN 0.911 nan 8.270 nan 0.000 0.417 118 S N 1.811 117.477 115.700 -0.057 0.000 2.532 118 S HA 0.694 5.164 4.470 0.000 0.000 0.301 118 S C -1.183 173.284 174.600 -0.221 0.000 1.083 118 S CA -0.700 57.538 58.200 0.064 0.000 1.025 118 S CB 0.913 64.244 63.200 0.218 0.000 1.056 118 S HN 0.452 nan 8.310 nan 0.000 0.494 119 Y N 0.119 120.541 120.300 0.204 0.000 2.442 119 Y HA 0.790 5.340 4.550 0.000 0.000 0.344 119 Y C 0.207 176.230 175.900 0.206 0.000 0.976 119 Y CA -0.583 57.662 58.100 0.242 0.000 1.040 119 Y CB 2.308 40.892 38.460 0.205 0.000 1.228 119 Y HN 1.198 nan 8.280 nan 0.000 0.451 120 A N 1.955 124.999 122.820 0.373 0.000 2.610 120 A HA 0.476 4.796 4.320 0.000 0.000 0.291 120 A C -1.474 176.055 177.584 -0.092 0.000 1.086 120 A CA -1.020 51.145 52.037 0.214 0.000 0.677 120 A CB 1.219 20.283 19.000 0.106 0.000 1.278 120 A HN 0.645 nan 8.150 nan 0.000 0.414 121 N N 0.271 118.755 118.700 -0.358 0.000 2.412 121 N HA 0.019 4.759 4.740 0.000 0.000 0.258 121 N C 0.939 176.223 175.510 -0.376 0.000 1.236 121 N CA 0.404 53.010 53.050 -0.739 0.000 0.882 121 N CB 1.235 39.492 38.487 -0.384 0.000 1.066 121 N HN 0.693 nan 8.380 nan 0.000 0.465 122 Q N 4.093 123.664 119.800 -0.382 0.000 2.112 122 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 122 Q C 1.612 177.508 176.000 -0.173 0.000 0.987 122 Q CA 2.154 57.838 55.803 -0.199 0.000 0.858 122 Q CB -0.152 28.489 28.738 -0.162 0.000 0.905 122 Q HN 0.849 nan 8.270 nan 0.000 0.420 123 M N -1.051 118.418 119.600 -0.219 0.000 2.089 123 M HA -0.227 4.253 4.480 0.000 0.000 0.257 123 M C 2.079 178.309 176.300 -0.116 0.000 1.071 123 M CA 2.178 57.368 55.300 -0.183 0.000 1.096 123 M CB -0.882 31.581 32.600 -0.229 0.000 1.330 123 M HN 0.124 nan 8.290 nan 0.000 0.403 124 T N 1.224 115.737 114.554 -0.068 0.000 2.684 124 T HA -0.094 4.256 4.350 0.000 0.000 0.267 124 T C 1.804 176.507 174.700 0.004 0.000 1.036 124 T CA 1.448 63.569 62.100 0.035 0.000 1.148 124 T CB -0.401 68.515 68.868 0.080 0.000 0.863 124 T HN 0.316 nan 8.240 nan 0.000 0.436 125 I N 1.257 121.808 120.570 -0.032 0.000 2.226 125 I HA -0.190 3.980 4.170 0.000 0.000 0.245 125 I C 2.306 178.389 176.117 -0.057 0.000 1.100 125 I CA 1.211 62.493 61.300 -0.029 0.000 1.374 125 I CB -0.384 37.595 38.000 -0.035 0.000 1.057 125 I HN 0.141 nan 8.210 nan 0.000 0.413 126 D N 0.862 121.209 120.400 -0.087 0.000 2.104 126 D HA -0.151 4.489 4.640 0.000 0.000 0.194 126 D C 2.337 178.552 176.300 -0.143 0.000 0.994 126 D CA 1.321 55.257 54.000 -0.107 0.000 0.830 126 D CB -0.348 40.381 40.800 -0.118 0.000 0.959 126 D HN 0.290 nan 8.370 nan 0.000 0.452 127 L N 0.620 121.724 121.223 -0.197 0.000 2.027 127 L HA -0.123 4.217 4.340 0.000 0.000 0.206 127 L C 2.592 179.306 176.870 -0.261 0.000 1.074 127 L CA 1.116 55.748 54.840 -0.345 0.000 0.745 127 L CB -0.538 41.157 42.059 -0.608 0.000 0.898 127 L HN -0.027 nan 8.230 nan 0.000 0.433 128 A N 0.272 123.026 122.820 -0.111 0.000 1.892 128 A HA -0.275 4.045 4.320 0.000 0.000 0.218 128 A C 2.358 179.916 177.584 -0.044 0.000 1.188 128 A CA 2.095 54.124 52.037 -0.013 0.000 0.631 128 A CB -0.483 18.549 19.000 0.053 0.000 0.822 128 A HN 0.304 nan 8.150 nan 0.000 0.447 129 K N -0.504 119.861 120.400 -0.058 0.000 2.009 129 K HA -0.183 4.138 4.320 0.000 0.000 0.210 129 K C 2.049 178.607 176.600 -0.070 0.000 1.049 129 K CA 1.795 58.050 56.287 -0.054 0.000 0.929 129 K CB -0.228 32.239 32.500 -0.056 0.000 0.714 129 K HN 0.660 nan 8.250 nan 0.000 0.440 130 E N 0.571 120.708 120.200 -0.105 0.000 2.085 130 E HA -0.211 4.140 4.350 0.000 0.000 0.194 130 E C 1.621 178.164 176.600 -0.095 0.000 0.994 130 E CA 1.294 57.630 56.400 -0.107 0.000 0.801 130 E CB -0.003 29.610 29.700 -0.147 0.000 0.743 130 E HN 0.246 nan 8.360 nan 0.000 0.453 131 K N -0.330 120.002 120.400 -0.113 0.000 2.486 131 K HA 0.043 4.364 4.320 0.000 0.000 0.194 131 K C 0.952 177.542 176.600 -0.017 0.000 1.033 131 K CA 0.450 56.693 56.287 -0.073 0.000 1.004 131 K CB 0.324 32.765 32.500 -0.099 0.000 0.798 131 K HN 0.235 nan 8.250 nan 0.000 0.495 132 G N 1.850 110.639 108.800 -0.018 0.000 2.221 132 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 132 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 132 G C -0.092 174.821 174.900 0.022 0.000 1.041 132 G CA 0.013 45.113 45.100 0.000 0.000 0.807 132 G HN 0.153 nan 8.290 nan 0.000 0.502 133 L N 0.584 121.828 121.223 0.035 0.000 2.387 133 L HA 0.518 4.858 4.340 0.000 0.000 0.266 133 L C -1.233 175.667 176.870 0.050 0.000 1.059 133 L CA -2.403 52.478 54.840 0.068 0.000 0.801 133 L CB 0.934 43.067 42.059 0.122 0.000 1.223 133 L HN -0.032 nan 8.230 nan 0.000 0.456 134 P HA 0.017 nan 4.420 nan 0.000 0.265 134 P C -0.913 176.412 177.300 0.042 0.000 1.193 134 P CA -0.046 63.073 63.100 0.032 0.000 0.765 134 P CB 0.633 32.347 31.700 0.023 0.000 0.823 135 V N 5.755 125.680 119.914 0.018 0.000 2.383 135 V HA 0.242 4.362 4.120 0.000 0.000 0.275 135 V C -1.993 174.110 176.094 0.014 0.000 1.036 135 V CA -2.053 60.257 62.300 0.016 0.000 0.889 135 V CB 0.846 32.662 31.823 -0.011 0.000 0.985 135 V HN 0.500 nan 8.190 nan 0.000 0.459 136 P HA 0.083 nan 4.420 nan 0.000 0.269 136 P C 0.837 178.099 177.300 -0.063 0.000 1.209 136 P CA -0.019 63.114 63.100 0.055 0.000 0.776 136 P CB 0.965 32.737 31.700 0.121 0.000 0.876 137 E N 2.510 122.600 120.200 -0.184 0.000 2.028 137 E HA -0.140 4.210 4.350 0.000 0.000 0.190 137 E C -0.025 176.272 176.600 -0.504 0.000 0.984 137 E CA 0.942 57.100 56.400 -0.402 0.000 0.800 137 E CB 0.073 29.433 29.700 -0.566 0.000 0.758 137 E HN 0.545 nan 8.360 nan 0.000 0.448 138 H N -0.979 117.982 119.070 -0.181 0.000 2.472 138 H HA 0.537 5.093 4.556 0.000 0.000 0.338 138 H C -0.156 175.204 175.328 0.053 0.000 1.133 138 H CA -0.241 55.748 56.048 -0.099 0.000 1.216 138 H CB 1.676 31.317 29.762 -0.201 0.000 1.497 138 H HN 0.186 nan 8.280 nan 0.000 0.500 139 G N 1.408 110.332 108.800 0.207 0.000 2.481 139 G HA2 0.545 4.505 3.960 0.000 0.000 0.315 139 G HA3 0.545 4.505 3.960 0.000 0.000 0.315 139 G C -1.379 173.651 174.900 0.216 0.000 1.231 139 G CA -0.690 44.499 45.100 0.147 0.000 0.968 139 G HN 0.502 nan 8.290 nan 0.000 0.482 140 F N -0.402 119.599 119.950 0.086 0.000 2.643 140 F HA 0.869 5.396 4.527 0.000 0.000 0.314 140 F C -0.338 175.490 175.800 0.048 0.000 1.096 140 F CA -1.118 56.924 58.000 0.071 0.000 0.953 140 F CB 1.848 40.897 39.000 0.082 0.000 1.345 140 F HN 0.677 nan 8.300 nan 0.000 0.468 141 T N -0.719 113.937 114.554 0.170 0.000 2.893 141 T HA 0.574 4.925 4.350 0.000 0.000 0.291 141 T C -0.380 174.526 174.700 0.343 0.000 1.028 141 T CA 0.286 62.431 62.100 0.074 0.000 0.995 141 T CB 1.875 70.753 68.868 0.016 0.000 1.051 141 T HN 1.202 nan 8.240 nan 0.000 0.470 142 D N 1.141 121.743 120.400 0.336 0.000 4.471 142 D HA -0.226 4.414 4.640 0.000 0.000 0.175 142 D C 0.111 176.688 176.300 0.463 0.000 0.840 142 D CA 2.674 56.895 54.000 0.369 0.000 1.874 142 D CB -1.587 39.357 40.800 0.239 0.000 1.080 142 D HN 1.436 nan 8.370 nan 0.000 0.448 143 S N -0.012 115.873 115.700 0.309 0.000 2.550 143 S HA 0.641 5.111 4.470 0.000 0.000 0.270 143 S C -1.531 172.856 174.600 -0.355 0.000 1.145 143 S CA -0.309 57.852 58.200 -0.065 0.000 0.852 143 S CB 2.339 65.468 63.200 -0.118 0.000 1.119 143 S HN 0.947 nan 8.310 nan 0.000 0.465 144 L N 1.220 121.976 121.223 -0.779 0.000 2.493 144 L HA 0.754 5.094 4.340 0.000 0.000 0.265 144 L C -1.156 175.390 176.870 -0.540 0.000 0.954 144 L CA 0.129 54.573 54.840 -0.661 0.000 0.844 144 L CB 2.311 43.793 42.059 -0.961 0.000 1.302 144 L HN 0.896 nan 8.230 nan 0.000 0.405 145 T N 4.149 118.496 114.554 -0.345 0.000 2.758 145 T HA 0.606 4.956 4.350 0.000 0.000 0.285 145 T C -0.642 173.892 174.700 -0.276 0.000 0.981 145 T CA -0.336 61.599 62.100 -0.274 0.000 0.965 145 T CB 1.285 70.052 68.868 -0.168 0.000 0.927 145 T HN 0.358 nan 8.240 nan 0.000 0.448 146 V N 3.176 122.904 119.914 -0.310 0.000 2.427 146 V HA 0.453 4.573 4.120 0.000 0.000 0.286 146 V C 0.455 176.407 176.094 -0.236 0.000 1.034 146 V CA -0.662 61.415 62.300 -0.372 0.000 0.893 146 V CB 1.773 33.281 31.823 -0.526 0.000 0.982 146 V HN 0.875 nan 8.190 nan 0.000 0.452 147 S N 4.742 120.325 115.700 -0.195 0.000 2.410 147 S HA 0.426 4.896 4.470 0.000 0.000 0.304 147 S C -0.474 174.070 174.600 -0.094 0.000 1.095 147 S CA -0.537 57.591 58.200 -0.121 0.000 1.089 147 S CB 0.291 63.436 63.200 -0.090 0.000 0.968 147 S HN 0.584 nan 8.310 nan 0.000 0.480 148 L N 6.037 127.215 121.223 -0.075 0.000 2.375 148 L HA 0.369 4.709 4.340 0.000 0.000 0.276 148 L C 0.309 177.162 176.870 -0.029 0.000 1.162 148 L CA 0.479 55.296 54.840 -0.039 0.000 0.991 148 L CB -0.382 41.659 42.059 -0.029 0.000 1.315 148 L HN 0.796 nan 8.230 nan 0.000 0.431 149 D N 3.887 124.275 120.400 -0.020 0.000 2.686 149 D HA -0.212 4.428 4.640 0.000 0.000 0.235 149 D C 1.105 177.389 176.300 -0.026 0.000 1.160 149 D CA 1.542 55.533 54.000 -0.015 0.000 0.645 149 D CB -0.938 39.860 40.800 -0.004 0.000 1.039 149 D HN 1.087 nan 8.370 nan 0.000 0.423 150 G N -0.858 107.921 108.800 -0.035 0.000 2.307 150 G HA2 -0.298 3.662 3.960 0.000 0.000 0.210 150 G HA3 -0.298 3.662 3.960 0.000 0.000 0.210 150 G C 0.422 175.294 174.900 -0.047 0.000 1.005 150 G CA 0.186 45.264 45.100 -0.037 0.000 0.634 150 G HN 0.536 nan 8.290 nan 0.000 0.496 151 M N 3.746 123.314 119.600 -0.054 0.000 2.080 151 M HA 0.471 4.952 4.480 0.000 0.000 0.350 151 M C -2.331 173.921 176.300 -0.080 0.000 1.173 151 M CA -2.276 52.984 55.300 -0.066 0.000 1.052 151 M CB 1.581 34.143 32.600 -0.063 0.000 1.577 151 M HN 0.030 nan 8.290 nan 0.000 0.455 152 P HA 0.154 nan 4.420 nan 0.000 0.276 152 P C -1.472 175.760 177.300 -0.113 0.000 1.230 152 P CA 0.001 63.043 63.100 -0.097 0.000 0.776 152 P CB 0.496 32.151 31.700 -0.075 0.000 0.888 153 L N 3.779 124.927 121.223 -0.125 0.000 2.324 153 L HA 0.330 4.671 4.340 0.000 0.000 0.274 153 L C 0.657 177.448 176.870 -0.132 0.000 1.012 153 L CA -0.409 54.362 54.840 -0.115 0.000 0.859 153 L CB 0.939 42.929 42.059 -0.114 0.000 1.224 153 L HN 0.219 nan 8.230 nan 0.000 0.429 154 Q N 2.921 122.679 119.800 -0.070 0.000 2.377 154 Q HA 0.335 4.675 4.340 0.000 0.000 0.249 154 Q C -0.767 175.128 176.000 -0.176 0.000 1.005 154 Q CA -0.531 55.197 55.803 -0.125 0.000 0.912 154 Q CB 1.458 30.258 28.738 0.102 0.000 1.223 154 Q HN 0.597 nan 8.270 nan 0.000 0.459 155 C N 2.885 121.958 119.300 -0.379 0.000 2.401 155 C HA 0.597 5.057 4.460 0.000 0.000 0.365 155 C C -0.386 174.365 174.990 -0.398 0.000 1.250 155 C CA -0.710 58.163 59.018 -0.242 0.000 2.131 155 C CB -0.650 26.936 27.740 -0.256 0.000 2.445 155 C HN 0.678 nan 8.230 nan 0.000 0.550 156 Y N -0.195 120.236 120.300 0.218 0.000 2.504 156 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 156 Y C -0.489 175.606 175.900 0.325 0.000 1.023 156 Y CA -0.789 57.473 58.100 0.270 0.000 1.020 156 Y CB 1.131 39.724 38.460 0.223 0.000 1.282 156 Y HN 0.699 nan 8.280 nan 0.000 0.454 157 Y N 3.842 124.396 120.300 0.424 0.000 2.353 157 Y HA 0.527 5.077 4.550 0.000 0.000 0.340 157 Y C -0.611 175.412 175.900 0.205 0.000 0.972 157 Y CA -0.742 57.509 58.100 0.252 0.000 1.157 157 Y CB 0.617 39.170 38.460 0.155 0.000 1.157 157 Y HN 0.700 nan 8.280 nan 0.000 0.495 158 L N 6.291 127.170 121.223 -0.573 0.000 2.808 158 L HA 0.564 4.904 4.340 0.000 0.000 0.246 158 L C 0.701 177.248 176.870 -0.537 0.000 1.153 158 L CA 0.341 54.939 54.840 -0.404 0.000 0.956 158 L CB -0.042 41.918 42.059 -0.164 0.000 1.270 158 L HN 0.956 nan 8.230 nan 0.000 0.528 159 G N -0.786 107.338 108.800 -1.126 0.000 2.353 159 G HA2 0.194 4.154 3.960 0.000 0.000 0.424 159 G HA3 0.194 4.154 3.960 0.000 0.000 0.424 159 G C -0.665 174.038 174.900 -0.329 0.000 1.320 159 G CA -0.572 44.223 45.100 -0.509 0.000 0.995 159 G HN 0.112 nan 8.290 nan 0.000 0.580 160 G N -1.262 107.527 108.800 -0.018 0.000 2.477 160 G HA2 0.845 4.805 3.960 0.000 0.000 0.304 160 G HA3 0.845 4.805 3.960 0.000 0.000 0.304 160 G C 0.656 175.438 174.900 -0.198 0.000 1.175 160 G CA 0.658 45.740 45.100 -0.029 0.000 0.907 160 G HN 1.938 nan 8.290 nan 0.000 0.509 161 G N -1.049 107.486 108.800 -0.441 0.000 3.504 161 G HA2 0.135 4.095 3.960 0.000 0.000 0.162 161 G HA3 0.135 4.095 3.960 0.000 0.000 0.162 161 G C 0.915 174.912 174.900 -1.505 0.000 1.311 161 G CA 0.823 45.248 45.100 -1.126 0.000 1.322 161 G HN 0.724 nan 8.290 nan 0.000 0.738 162 H N 1.194 119.247 119.070 -1.695 0.000 2.357 162 H HA 0.551 5.107 4.556 0.000 0.000 0.301 162 H C 0.883 175.816 175.328 -0.659 0.000 1.082 162 H CA 2.013 57.331 56.048 -1.216 0.000 1.342 162 H CB -0.049 29.263 29.762 -0.749 0.000 1.389 162 H HN 0.591 nan 8.280 nan 0.000 0.511 163 A N -1.511 120.888 122.820 -0.701 0.000 2.527 163 A HA 0.404 4.724 4.320 0.000 0.000 0.293 163 A C 1.118 178.559 177.584 -0.238 0.000 1.117 163 A CA 0.022 51.731 52.037 -0.546 0.000 0.723 163 A CB 0.754 19.300 19.000 -0.756 0.000 1.313 163 A HN 0.260 nan 8.150 nan 0.000 0.411 164 T N -0.241 114.269 114.554 -0.072 0.000 2.833 164 T HA -0.125 4.226 4.350 0.000 0.000 0.269 164 T C 0.894 175.641 174.700 0.077 0.000 1.054 164 T CA 2.219 64.323 62.100 0.006 0.000 1.135 164 T CB -0.402 68.469 68.868 0.004 0.000 0.869 164 T HN 0.760 nan 8.240 nan 0.000 0.466 165 D N 0.660 121.121 120.400 0.101 0.000 2.402 165 D HA 0.015 4.655 4.640 0.000 0.000 0.216 165 D C 0.268 176.698 176.300 0.217 0.000 1.128 165 D CA -0.441 53.626 54.000 0.112 0.000 0.833 165 D CB -1.187 39.680 40.800 0.112 0.000 0.971 165 D HN 0.691 nan 8.370 nan 0.000 0.503 166 N N 1.347 120.149 118.700 0.170 0.000 2.483 166 N HA 0.173 4.913 4.740 0.000 0.000 0.264 166 N C 0.495 176.106 175.510 0.169 0.000 1.197 166 N CA -0.395 52.729 53.050 0.123 0.000 0.927 166 N CB 1.077 39.519 38.487 -0.075 0.000 1.065 166 N HN 0.248 nan 8.380 nan 0.000 0.461 167 I N -1.323 119.346 120.570 0.164 0.000 3.436 167 I HA 0.724 4.895 4.170 0.000 0.000 0.296 167 I C -0.305 175.874 176.117 0.103 0.000 1.143 167 I CA -1.375 60.041 61.300 0.194 0.000 1.009 167 I CB 1.698 39.878 38.000 0.300 0.000 1.301 167 I HN 0.422 nan 8.210 nan 0.000 0.503 168 V N 0.070 120.082 119.914 0.163 0.000 3.040 168 V HA 0.771 4.891 4.120 0.000 0.000 0.312 168 V C -0.824 175.372 176.094 0.170 0.000 1.115 168 V CA -0.698 61.660 62.300 0.096 0.000 0.998 168 V CB 1.670 33.554 31.823 0.101 0.000 1.042 168 V HN 0.626 nan 8.190 nan 0.000 0.433 169 V N 3.311 123.307 119.914 0.137 0.000 2.443 169 V HA 0.395 4.515 4.120 0.000 0.000 0.293 169 V C -0.666 175.543 176.094 0.192 0.000 1.021 169 V CA -0.328 62.076 62.300 0.174 0.000 0.848 169 V CB 1.588 33.510 31.823 0.164 0.000 0.998 169 V HN 1.061 nan 8.190 nan 0.000 0.424 170 W N 6.928 128.189 121.300 -0.065 0.000 2.391 170 W HA 0.614 5.274 4.660 0.000 0.000 0.311 170 W C -1.475 175.025 176.519 -0.032 0.000 1.087 170 W CA -0.977 56.265 57.345 -0.171 0.000 1.209 170 W CB 1.460 30.825 29.460 -0.158 0.000 1.273 170 W HN 0.458 nan 8.180 nan 0.000 0.482 171 L N 9.892 130.730 121.223 -0.642 0.000 2.321 171 L HA 0.216 4.556 4.340 0.000 0.000 0.272 171 L C -1.064 175.152 176.870 -1.091 0.000 1.050 171 L CA -1.702 52.765 54.840 -0.622 0.000 0.893 171 L CB 1.018 42.864 42.059 -0.353 0.000 1.272 171 L HN 0.303 nan 8.230 nan 0.000 0.435 172 P HA -0.174 nan 4.420 nan 0.000 0.218 172 P C 1.316 178.403 177.300 -0.356 0.000 1.149 172 P CA 1.385 64.060 63.100 -0.709 0.000 0.817 172 P CB 0.072 31.666 31.700 -0.175 0.000 0.785 173 T N -3.678 110.711 114.554 -0.274 0.000 3.072 173 T HA 0.012 4.363 4.350 0.000 0.000 0.266 173 T C 1.412 176.007 174.700 -0.175 0.000 1.127 173 T CA 0.755 62.755 62.100 -0.166 0.000 1.107 173 T CB -0.360 68.436 68.868 -0.119 0.000 0.910 173 T HN 0.089 nan 8.240 nan 0.000 0.513 174 E N 0.641 120.681 120.200 -0.267 0.000 2.453 174 E HA 0.163 4.514 4.350 0.000 0.000 0.211 174 E C 0.240 176.707 176.600 -0.221 0.000 0.897 174 E CA -0.078 56.195 56.400 -0.211 0.000 1.063 174 E CB 0.099 29.680 29.700 -0.199 0.000 1.080 174 E HN 0.404 nan 8.360 nan 0.000 0.512 175 N N 0.659 119.114 118.700 -0.407 0.000 2.783 175 N HA -0.170 4.571 4.740 0.000 0.000 0.247 175 N C -0.755 174.705 175.510 -0.084 0.000 1.089 175 N CA 0.639 53.535 53.050 -0.257 0.000 0.690 175 N CB -1.414 37.090 38.487 0.029 0.000 0.991 175 N HN 0.250 nan 8.380 nan 0.000 0.552 176 I N 0.950 121.362 120.570 -0.264 0.000 2.466 176 I HA 0.327 4.497 4.170 0.000 0.000 0.289 176 I C -0.183 175.998 176.117 0.107 0.000 1.026 176 I CA -0.861 60.449 61.300 0.016 0.000 1.078 176 I CB 1.941 39.927 38.000 -0.023 0.000 1.249 176 I HN -0.068 nan 8.210 nan 0.000 0.429 177 L N 7.336 128.748 121.223 0.316 0.000 2.307 177 L HA 0.533 4.874 4.340 0.000 0.000 0.284 177 L C -1.293 175.723 176.870 0.243 0.000 1.023 177 L CA -0.180 54.824 54.840 0.273 0.000 0.810 177 L CB 1.321 43.444 42.059 0.107 0.000 1.231 177 L HN 0.396 nan 8.230 nan 0.000 0.423 178 F N 4.640 124.605 119.950 0.026 0.000 2.308 178 F HA 0.585 5.112 4.527 0.000 0.000 0.370 178 F C 0.872 176.688 175.800 0.026 0.000 1.100 178 F CA -1.321 56.687 58.000 0.014 0.000 1.108 178 F CB 1.224 40.221 39.000 -0.004 0.000 1.293 178 F HN 0.579 nan 8.300 nan 0.000 0.478 179 G N 3.175 111.981 108.800 0.009 0.000 2.683 179 G HA2 0.362 4.322 3.960 0.000 0.000 0.213 179 G HA3 0.362 4.322 3.960 0.000 0.000 0.213 179 G C 0.857 175.556 174.900 -0.336 0.000 1.142 179 G CA 0.427 45.456 45.100 -0.118 0.000 0.793 179 G HN 1.295 nan 8.290 nan 0.000 0.534 180 G N -0.752 107.626 108.800 -0.703 0.000 2.645 180 G HA2 -0.306 3.654 3.960 0.000 0.000 0.246 180 G HA3 -0.306 3.654 3.960 0.000 0.000 0.246 180 G C 0.999 175.774 174.900 -0.208 0.000 1.322 180 G CA -0.019 44.702 45.100 -0.632 0.000 0.898 180 G HN 0.680 nan 8.290 nan 0.000 0.573 181 C N 0.347 119.555 119.300 -0.153 0.000 2.443 181 C HA 0.079 4.540 4.460 0.000 0.000 0.290 181 C C 2.716 177.617 174.990 -0.147 0.000 1.476 181 C CA 1.650 60.526 59.018 -0.237 0.000 1.772 181 C CB -1.788 25.626 27.740 -0.543 0.000 1.714 181 C HN 0.649 nan 8.230 nan 0.000 0.562 182 M N -0.297 119.285 119.600 -0.030 0.000 2.476 182 M HA 0.126 4.607 4.480 0.000 0.000 0.262 182 M C 0.127 176.673 176.300 0.411 0.000 1.079 182 M CA 1.439 56.840 55.300 0.168 0.000 1.104 182 M CB 0.026 32.648 32.600 0.036 0.000 1.409 182 M HN 0.270 nan 8.290 nan 0.000 0.467 183 L N 2.282 123.621 121.223 0.194 0.000 2.322 183 L HA 0.492 4.832 4.340 0.000 0.000 0.281 183 L C -0.441 176.511 176.870 0.137 0.000 1.014 183 L CA -0.994 53.944 54.840 0.163 0.000 0.815 183 L CB 1.522 43.653 42.059 0.120 0.000 1.247 183 L HN -0.006 nan 8.230 nan 0.000 0.421 184 K N 2.089 122.561 120.400 0.119 0.000 2.123 184 K HA 0.321 4.641 4.320 0.000 0.000 0.248 184 K C -0.674 176.022 176.600 0.161 0.000 0.969 184 K CA -0.700 55.659 56.287 0.120 0.000 0.882 184 K CB 1.788 34.320 32.500 0.053 0.000 1.080 184 K HN 0.609 nan 8.250 nan 0.000 0.441 185 D N 0.332 120.822 120.400 0.150 0.000 2.383 185 D HA 0.039 4.680 4.640 0.000 0.000 0.248 185 D C 0.441 176.816 176.300 0.124 0.000 1.170 185 D CA -0.373 53.695 54.000 0.115 0.000 0.977 185 D CB 0.667 41.505 40.800 0.064 0.000 1.120 185 D HN 0.201 nan 8.370 nan 0.000 0.481 186 N N -0.132 118.550 118.700 -0.030 0.000 2.205 186 N HA -0.163 4.578 4.740 0.000 0.000 0.186 186 N C 1.591 176.920 175.510 -0.301 0.000 1.015 186 N CA 1.001 53.883 53.050 -0.279 0.000 0.862 186 N CB -0.091 38.267 38.487 -0.215 0.000 0.986 186 N HN 0.527 nan 8.380 nan 0.000 0.429 187 Q N 0.046 119.792 119.800 -0.090 0.000 2.245 187 Q HA 0.153 4.493 4.340 0.000 0.000 0.201 187 Q C 0.382 176.416 176.000 0.057 0.000 0.955 187 Q CA 0.113 55.895 55.803 -0.035 0.000 0.870 187 Q CB 0.126 28.852 28.738 -0.019 0.000 0.945 187 Q HN 0.268 nan 8.270 nan 0.000 0.461 188 A N 0.554 123.458 122.820 0.140 0.000 2.483 188 A HA 0.118 4.438 4.320 0.000 0.000 0.238 188 A C 0.981 178.692 177.584 0.211 0.000 1.070 188 A CA 0.640 52.774 52.037 0.162 0.000 0.770 188 A CB 0.301 19.385 19.000 0.139 0.000 1.008 188 A HN 0.378 nan 8.150 nan 0.000 0.497 189 T N -1.564 113.044 114.554 0.089 0.000 2.966 189 T HA 0.204 4.555 4.350 0.000 0.000 0.254 189 T C 0.702 175.399 174.700 -0.005 0.000 0.961 189 T CA 0.574 62.702 62.100 0.047 0.000 0.915 189 T CB -0.155 68.744 68.868 0.052 0.000 1.186 189 T HN 0.454 nan 8.240 nan 0.000 0.505 190 S N 1.102 116.805 115.700 0.005 0.000 2.601 190 S HA 0.505 4.975 4.470 0.000 0.000 0.271 190 S C 0.965 175.544 174.600 -0.034 0.000 1.305 190 S CA -0.701 57.501 58.200 0.002 0.000 1.022 190 S CB 1.349 64.556 63.200 0.013 0.000 0.940 190 S HN 0.390 nan 8.310 nan 0.000 0.525 191 I N 1.508 122.050 120.570 -0.047 0.000 3.059 191 I HA 0.146 4.316 4.170 0.000 0.000 0.270 191 I C 1.090 177.214 176.117 0.011 0.000 1.238 191 I CA 0.923 62.154 61.300 -0.116 0.000 1.478 191 I CB -0.743 37.083 38.000 -0.290 0.000 1.097 191 I HN 0.949 nan 8.210 nan 0.000 0.455 192 G N 1.369 110.178 108.800 0.014 0.000 2.645 192 G HA2 -0.382 3.578 3.960 0.000 0.000 0.246 192 G HA3 -0.382 3.578 3.960 0.000 0.000 0.246 192 G C -0.163 174.772 174.900 0.058 0.000 1.322 192 G CA 0.069 45.196 45.100 0.046 0.000 0.898 192 G HN 0.537 nan 8.290 nan 0.000 0.573 193 N N 1.007 119.755 118.700 0.079 0.000 2.417 193 N HA 0.230 4.970 4.740 0.000 0.000 0.272 193 N C 1.203 176.753 175.510 0.067 0.000 1.304 193 N CA 0.636 53.720 53.050 0.058 0.000 0.906 193 N CB -0.345 38.165 38.487 0.038 0.000 1.135 193 N HN 1.085 nan 8.380 nan 0.000 0.483 194 I N 0.723 121.299 120.570 0.010 0.000 3.762 194 I HA 0.209 4.379 4.170 0.000 0.000 0.333 194 I C 1.138 177.242 176.117 -0.022 0.000 1.566 194 I CA -0.424 60.864 61.300 -0.020 0.000 1.129 194 I CB -0.097 37.869 38.000 -0.056 0.000 1.218 194 I HN 0.339 nan 8.210 nan 0.000 0.456 195 S N -0.046 115.652 115.700 -0.004 0.000 2.402 195 S HA -0.179 4.291 4.470 0.000 0.000 0.229 195 S C 1.285 175.925 174.600 0.067 0.000 1.021 195 S CA 1.564 59.791 58.200 0.045 0.000 0.974 195 S CB -0.266 62.976 63.200 0.070 0.000 0.800 195 S HN 0.602 nan 8.310 nan 0.000 0.484 196 D N 0.946 121.361 120.400 0.025 0.000 2.479 196 D HA 0.510 5.150 4.640 0.000 0.000 0.218 196 D C 0.168 176.388 176.300 -0.133 0.000 1.177 196 D CA -0.028 53.985 54.000 0.021 0.000 0.830 196 D CB 0.670 41.550 40.800 0.133 0.000 1.014 196 D HN 0.533 nan 8.370 nan 0.000 0.503 197 A N 0.207 122.924 122.820 -0.171 0.000 2.340 197 A HA 0.438 4.759 4.320 0.000 0.000 0.268 197 A C -0.104 177.428 177.584 -0.087 0.000 1.100 197 A CA -0.382 51.521 52.037 -0.223 0.000 0.803 197 A CB 0.684 19.581 19.000 -0.173 0.000 1.043 197 A HN 0.131 nan 8.150 nan 0.000 0.488 198 D N 2.538 122.882 120.400 -0.093 0.000 2.460 198 D HA 0.297 4.937 4.640 0.000 0.000 0.268 198 D C 0.925 177.302 176.300 0.127 0.000 1.153 198 D CA -0.363 53.648 54.000 0.018 0.000 0.929 198 D CB 0.644 41.449 40.800 0.009 0.000 1.015 198 D HN 0.079 nan 8.370 nan 0.000 0.502 199 V N 2.392 122.428 119.914 0.203 0.000 2.453 199 V HA -0.273 3.847 4.120 0.000 0.000 0.252 199 V C 2.441 178.697 176.094 0.270 0.000 1.068 199 V CA 2.618 65.114 62.300 0.327 0.000 1.070 199 V CB -0.733 31.254 31.823 0.273 0.000 0.664 199 V HN 0.674 nan 8.190 nan 0.000 0.461 200 T N -2.129 112.536 114.554 0.185 0.000 3.014 200 T HA 0.114 4.464 4.350 0.000 0.000 0.263 200 T C 1.744 176.523 174.700 0.130 0.000 1.078 200 T CA 1.003 63.186 62.100 0.138 0.000 1.135 200 T CB -0.080 68.848 68.868 0.100 0.000 0.895 200 T HN 0.460 nan 8.240 nan 0.000 0.480 201 A N -0.058 122.846 122.820 0.140 0.000 2.147 201 A HA 0.235 4.556 4.320 0.000 0.000 0.211 201 A C 1.921 179.614 177.584 0.181 0.000 1.160 201 A CA 0.027 52.135 52.037 0.118 0.000 0.781 201 A CB -0.927 18.121 19.000 0.081 0.000 0.842 201 A HN 0.556 nan 8.150 nan 0.000 0.475 202 W N 2.400 123.705 121.300 0.007 0.000 2.317 202 W HA -0.119 4.541 4.660 0.000 0.000 0.318 202 W C -1.146 175.368 176.519 -0.009 0.000 1.227 202 W CA 2.305 59.649 57.345 -0.002 0.000 1.269 202 W CB -1.438 28.022 29.460 0.001 0.000 1.155 202 W HN 0.308 nan 8.180 nan 0.000 0.484 203 P HA -0.189 nan 4.420 nan 0.000 0.216 203 P C 1.229 178.572 177.300 0.073 0.000 1.150 203 P CA 2.410 65.552 63.100 0.069 0.000 0.837 203 P CB -0.157 31.555 31.700 0.020 0.000 0.786 204 K N -0.647 119.801 120.400 0.079 0.000 2.097 204 K HA -0.047 4.273 4.320 0.000 0.000 0.205 204 K C 2.202 178.821 176.600 0.032 0.000 1.050 204 K CA 1.683 57.995 56.287 0.042 0.000 0.938 204 K CB -0.954 31.568 32.500 0.036 0.000 0.718 204 K HN 0.125 nan 8.250 nan 0.000 0.442 205 T N 1.493 116.085 114.554 0.063 0.000 2.812 205 T HA -0.032 4.319 4.350 0.000 0.000 0.264 205 T C 1.766 176.495 174.700 0.047 0.000 1.042 205 T CA 0.862 62.976 62.100 0.024 0.000 1.140 205 T CB -0.172 68.711 68.868 0.024 0.000 0.870 205 T HN 0.070 nan 8.240 nan 0.000 0.445 206 L N 1.053 122.347 121.223 0.117 0.000 2.042 206 L HA -0.153 4.187 4.340 0.000 0.000 0.210 206 L C 2.485 179.371 176.870 0.026 0.000 1.076 206 L CA 1.214 56.110 54.840 0.093 0.000 0.749 206 L CB -0.617 41.495 42.059 0.089 0.000 0.893 206 L HN 0.184 nan 8.230 nan 0.000 0.432 207 D N 0.250 120.653 120.400 0.005 0.000 2.117 207 D HA -0.169 4.471 4.640 0.000 0.000 0.197 207 D C 2.182 178.444 176.300 -0.064 0.000 0.987 207 D CA 1.230 55.214 54.000 -0.027 0.000 0.829 207 D CB -0.082 40.702 40.800 -0.026 0.000 0.961 207 D HN 0.292 nan 8.370 nan 0.000 0.460 208 K N 0.312 120.669 120.400 -0.072 0.000 2.147 208 K HA -0.050 4.270 4.320 0.000 0.000 0.205 208 K C 2.099 178.587 176.600 -0.187 0.000 1.049 208 K CA 0.482 56.690 56.287 -0.133 0.000 0.936 208 K CB 0.114 32.539 32.500 -0.125 0.000 0.722 208 K HN 0.021 nan 8.250 nan 0.000 0.446 209 V N 0.899 120.756 119.914 -0.095 0.000 2.591 209 V HA -0.202 3.918 4.120 0.000 0.000 0.249 209 V C 2.286 178.343 176.094 -0.062 0.000 1.053 209 V CA 1.471 63.749 62.300 -0.038 0.000 1.068 209 V CB -0.114 31.771 31.823 0.104 0.000 0.689 209 V HN 0.201 nan 8.190 nan 0.000 0.462 210 K N 0.447 120.812 120.400 -0.059 0.000 2.001 210 K HA -0.075 4.245 4.320 0.000 0.000 0.208 210 K C 2.353 178.869 176.600 -0.141 0.000 1.048 210 K CA 1.453 57.706 56.287 -0.057 0.000 0.932 210 K CB -0.858 31.622 32.500 -0.034 0.000 0.715 210 K HN 0.613 nan 8.250 nan 0.000 0.437 211 A N 0.220 122.931 122.820 -0.181 0.000 2.024 211 A HA -0.121 4.199 4.320 0.000 0.000 0.220 211 A C 2.200 179.572 177.584 -0.354 0.000 1.164 211 A CA 2.084 53.990 52.037 -0.219 0.000 0.643 211 A CB -0.426 18.459 19.000 -0.191 0.000 0.806 211 A HN 0.513 nan 8.150 nan 0.000 0.451 212 K N -2.152 117.893 120.400 -0.592 0.000 2.323 212 K HA 0.116 4.436 4.320 0.000 0.000 0.197 212 K C -0.689 175.147 176.600 -1.272 0.000 1.043 212 K CA 0.323 56.006 56.287 -1.006 0.000 0.997 212 K CB 0.180 31.813 32.500 -1.444 0.000 0.807 212 K HN 0.415 nan 8.250 nan 0.000 0.497 213 F N 0.798 120.469 119.950 -0.465 0.000 2.679 213 F HA 0.283 4.810 4.527 0.000 0.000 0.354 213 F C -1.889 173.712 175.800 -0.333 0.000 1.423 213 F CA -2.215 55.395 58.000 -0.651 0.000 1.141 213 F CB 1.166 39.600 39.000 -0.943 0.000 1.168 213 F HN -0.059 nan 8.300 nan 0.000 0.530 214 P HA -0.163 nan 4.420 nan 0.000 0.219 214 P C 1.311 178.633 177.300 0.036 0.000 1.146 214 P CA 1.348 64.425 63.100 -0.037 0.000 0.808 214 P CB 0.185 31.850 31.700 -0.058 0.000 0.779 215 S N -1.297 114.458 115.700 0.093 0.000 2.671 215 S HA 0.319 4.790 4.470 0.000 0.000 0.220 215 S C 1.044 175.799 174.600 0.258 0.000 0.951 215 S CA -0.320 57.982 58.200 0.170 0.000 0.932 215 S CB -0.942 62.393 63.200 0.225 0.000 0.777 215 S HN 0.210 nan 8.310 nan 0.000 0.508 216 A N 1.800 124.773 122.820 0.254 0.000 2.546 216 A HA 0.315 4.636 4.320 0.000 0.000 0.243 216 A C 1.308 178.986 177.584 0.156 0.000 1.063 216 A CA -0.167 52.062 52.037 0.320 0.000 0.757 216 A CB 0.074 19.216 19.000 0.236 0.000 0.991 216 A HN 0.628 nan 8.150 nan 0.000 0.503 217 R N 1.375 121.932 120.500 0.095 0.000 2.087 217 R HA 0.123 4.463 4.340 0.000 0.000 0.213 217 R C -0.678 175.488 176.300 -0.223 0.000 1.137 217 R CA 0.665 56.684 56.100 -0.135 0.000 1.022 217 R CB 0.128 30.284 30.300 -0.239 0.000 0.920 217 R HN 0.701 nan 8.270 nan 0.000 0.451 218 Y N 0.029 120.388 120.300 0.098 0.000 2.393 218 Y HA 0.439 4.990 4.550 0.000 0.000 0.341 218 Y C -0.762 175.215 175.900 0.128 0.000 0.988 218 Y CA -1.078 57.081 58.100 0.099 0.000 1.078 218 Y CB 2.365 40.803 38.460 -0.037 0.000 1.203 218 Y HN -0.245 nan 8.280 nan 0.000 0.453 219 V N 4.638 124.766 119.914 0.356 0.000 2.407 219 V HA 0.450 4.570 4.120 0.000 0.000 0.291 219 V C -0.730 175.533 176.094 0.282 0.000 1.018 219 V CA -0.917 61.544 62.300 0.268 0.000 0.842 219 V CB 1.584 33.536 31.823 0.215 0.000 0.996 219 V HN 0.519 nan 8.190 nan 0.000 0.426 220 V N 8.100 128.173 119.914 0.266 0.000 2.427 220 V HA 0.495 4.615 4.120 0.000 0.000 0.286 220 V C -1.974 174.315 176.094 0.326 0.000 1.034 220 V CA -1.585 60.882 62.300 0.279 0.000 0.893 220 V CB 1.864 33.773 31.823 0.143 0.000 0.982 220 V HN 0.702 nan 8.190 nan 0.000 0.452 221 P HA 0.277 nan 4.420 nan 0.000 0.281 221 P C 0.835 178.203 177.300 0.113 0.000 1.281 221 P CA -0.306 62.885 63.100 0.151 0.000 0.811 221 P CB 1.584 33.357 31.700 0.121 0.000 1.154 222 G N -0.737 108.035 108.800 -0.046 0.000 2.422 222 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 222 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 222 G C 0.459 174.917 174.900 -0.736 0.000 1.140 222 G CA 0.783 45.707 45.100 -0.294 0.000 0.775 222 G HN 0.600 nan 8.290 nan 0.000 0.545 223 H N -1.304 117.802 119.070 0.060 0.000 2.930 223 H HA 0.511 5.067 4.556 0.001 0.000 0.371 223 H C 0.587 175.939 175.328 0.041 0.000 1.169 223 H CA -0.193 55.879 56.048 0.041 0.000 1.157 223 H CB 1.540 31.315 29.762 0.023 0.000 1.789 223 H HN 0.530 nan 8.280 nan 0.000 0.547 224 G N 1.911 110.789 108.800 0.130 0.000 2.627 224 G HA2 -0.192 3.768 3.960 0.000 0.000 0.214 224 G HA3 -0.192 3.768 3.960 0.000 0.000 0.214 224 G C -1.141 173.777 174.900 0.030 0.000 1.331 224 G CA -0.712 44.432 45.100 0.073 0.000 0.891 224 G HN 0.561 nan 8.290 nan 0.000 0.539 225 D N 0.519 120.905 120.400 -0.023 0.000 2.302 225 D HA 0.519 5.159 4.640 0.000 0.000 0.248 225 D C 0.806 177.033 176.300 -0.121 0.000 1.094 225 D CA 0.312 54.237 54.000 -0.125 0.000 0.897 225 D CB 0.608 41.271 40.800 -0.228 0.000 1.200 225 D HN 0.584 nan 8.370 nan 0.000 0.429 226 Y N -0.279 120.012 120.300 -0.016 0.000 2.281 226 Y HA 0.570 5.120 4.550 0.000 0.000 0.337 226 Y C 0.807 176.737 175.900 0.049 0.000 1.304 226 Y CA -0.713 57.395 58.100 0.013 0.000 1.465 226 Y CB 0.445 38.886 38.460 -0.031 0.000 1.350 226 Y HN 0.363 nan 8.280 nan 0.000 0.575 227 G N -0.883 108.069 108.800 0.254 0.000 2.933 227 G HA2 0.551 4.511 3.960 0.000 0.000 0.203 227 G HA3 0.551 4.511 3.960 0.000 0.000 0.203 227 G C -0.732 174.369 174.900 0.336 0.000 1.170 227 G CA -0.480 44.736 45.100 0.193 0.000 0.880 227 G HN 1.058 nan 8.290 nan 0.000 0.573 228 G N -1.568 107.354 108.800 0.204 0.000 3.209 228 G HA2 0.471 4.431 3.960 0.000 0.000 0.236 228 G HA3 0.471 4.431 3.960 0.000 0.000 0.236 228 G C 1.072 176.052 174.900 0.134 0.000 1.329 228 G CA 1.013 46.215 45.100 0.169 0.000 1.015 228 G HN 1.174 nan 8.290 nan 0.000 0.571 229 T N -0.772 113.843 114.554 0.103 0.000 3.139 229 T HA -0.071 4.279 4.350 0.000 0.000 0.267 229 T C 1.589 176.334 174.700 0.076 0.000 1.164 229 T CA 1.665 63.819 62.100 0.090 0.000 1.075 229 T CB -0.131 68.778 68.868 0.068 0.000 0.904 229 T HN 0.624 nan 8.240 nan 0.000 0.540 230 E N 1.234 121.477 120.200 0.072 0.000 2.285 230 E HA -0.031 4.319 4.350 0.000 0.000 0.194 230 E C 1.787 178.443 176.600 0.092 0.000 0.997 230 E CA 0.322 56.759 56.400 0.062 0.000 0.845 230 E CB -0.618 29.104 29.700 0.037 0.000 0.782 230 E HN 0.431 nan 8.360 nan 0.000 0.491 231 L N 1.221 122.507 121.223 0.105 0.000 2.261 231 L HA -0.113 4.227 4.340 0.000 0.000 0.216 231 L C 2.447 179.392 176.870 0.125 0.000 1.114 231 L CA 1.190 56.113 54.840 0.138 0.000 0.777 231 L CB -0.475 41.666 42.059 0.136 0.000 0.910 231 L HN 0.125 nan 8.230 nan 0.000 0.440 232 I N -1.028 119.601 120.570 0.097 0.000 2.163 232 I HA -0.248 3.923 4.170 0.000 0.000 0.240 232 I C 2.469 178.609 176.117 0.038 0.000 1.081 232 I CA 1.241 62.583 61.300 0.070 0.000 1.353 232 I CB -0.227 37.813 38.000 0.066 0.000 1.054 232 I HN 0.193 nan 8.210 nan 0.000 0.407 233 E N 0.190 120.416 120.200 0.043 0.000 2.274 233 E HA -0.250 4.100 4.350 0.000 0.000 0.194 233 E C 2.040 178.655 176.600 0.024 0.000 0.996 233 E CA 0.951 57.363 56.400 0.020 0.000 0.840 233 E CB -0.100 29.614 29.700 0.024 0.000 0.772 233 E HN 0.462 nan 8.360 nan 0.000 0.491 234 H N -0.530 118.526 119.070 -0.024 0.000 2.321 234 H HA -0.043 4.514 4.556 0.000 0.000 0.300 234 H C 1.733 177.022 175.328 -0.065 0.000 1.087 234 H CA 2.416 58.444 56.048 -0.033 0.000 1.319 234 H CB -0.459 29.293 29.762 -0.017 0.000 1.379 234 H HN 0.124 nan 8.280 nan 0.000 0.501 235 T N 0.548 115.007 114.554 -0.160 0.000 2.788 235 T HA -0.153 4.198 4.350 0.000 0.000 0.268 235 T C 1.932 176.423 174.700 -0.349 0.000 1.044 235 T CA 1.592 63.524 62.100 -0.281 0.000 1.139 235 T CB -0.145 68.637 68.868 -0.144 0.000 0.867 235 T HN 0.364 nan 8.240 nan 0.000 0.454 236 K N 0.961 121.228 120.400 -0.222 0.000 2.148 236 K HA -0.122 4.198 4.320 0.000 0.000 0.204 236 K C 2.823 179.302 176.600 -0.201 0.000 1.050 236 K CA 1.367 57.527 56.287 -0.211 0.000 0.942 236 K CB -0.231 32.206 32.500 -0.105 0.000 0.724 236 K HN 0.445 nan 8.250 nan 0.000 0.446 237 Q N 1.161 120.850 119.800 -0.185 0.000 2.079 237 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 237 Q C 1.988 177.868 176.000 -0.199 0.000 0.974 237 Q CA 1.672 57.383 55.803 -0.153 0.000 0.840 237 Q CB -0.782 27.895 28.738 -0.102 0.000 0.898 237 Q HN 0.478 nan 8.270 nan 0.000 0.430 238 I N 0.427 120.807 120.570 -0.316 0.000 2.208 238 I HA -0.244 3.926 4.170 0.000 0.000 0.245 238 I C 2.342 178.320 176.117 -0.232 0.000 1.097 238 I CA 1.381 62.509 61.300 -0.286 0.000 1.363 238 I CB -0.234 37.539 38.000 -0.379 0.000 1.051 238 I HN 0.286 nan 8.210 nan 0.000 0.413 239 V N 0.749 120.455 119.914 -0.348 0.000 2.379 239 V HA -0.188 3.933 4.120 0.000 0.000 0.245 239 V C 2.091 178.131 176.094 -0.090 0.000 1.044 239 V CA 1.605 63.718 62.300 -0.313 0.000 1.036 239 V CB -0.753 30.695 31.823 -0.626 0.000 0.664 239 V HN 0.432 nan 8.190 nan 0.000 0.453 240 N N 0.139 118.775 118.700 -0.108 0.000 2.244 240 N HA -0.176 4.564 4.740 0.000 0.000 0.183 240 N C 1.919 177.411 175.510 -0.031 0.000 1.016 240 N CA 1.201 54.222 53.050 -0.047 0.000 0.866 240 N CB -0.168 38.287 38.487 -0.054 0.000 0.980 240 N HN 0.479 nan 8.380 nan 0.000 0.430 241 Q N 0.299 120.075 119.800 -0.040 0.000 2.083 241 Q HA -0.112 4.228 4.340 0.000 0.000 0.198 241 Q C 1.885 177.875 176.000 -0.016 0.000 0.969 241 Q CA 1.203 56.987 55.803 -0.031 0.000 0.838 241 Q CB -0.624 28.094 28.738 -0.034 0.000 0.900 241 Q HN 0.462 nan 8.270 nan 0.000 0.436 242 Y N 0.051 120.301 120.300 -0.082 0.000 2.165 242 Y HA -0.178 4.372 4.550 0.000 0.000 0.286 242 Y C 1.713 177.595 175.900 -0.030 0.000 1.155 242 Y CA 1.866 59.934 58.100 -0.053 0.000 1.164 242 Y CB -0.179 38.245 38.460 -0.061 0.000 0.978 242 Y HN 0.169 nan 8.280 nan 0.000 0.513 243 I N 0.385 120.943 120.570 -0.020 0.000 2.226 243 I HA -0.282 3.888 4.170 0.000 0.000 0.245 243 I C 2.597 178.637 176.117 -0.128 0.000 1.100 243 I CA 1.888 63.148 61.300 -0.067 0.000 1.374 243 I CB -0.518 37.508 38.000 0.044 0.000 1.057 243 I HN 0.345 nan 8.210 nan 0.000 0.413 244 E N 1.084 121.228 120.200 -0.093 0.000 2.051 244 E HA -0.266 4.084 4.350 0.000 0.000 0.192 244 E C 2.243 178.776 176.600 -0.113 0.000 0.991 244 E CA 1.987 58.339 56.400 -0.080 0.000 0.799 244 E CB -0.026 29.641 29.700 -0.055 0.000 0.748 244 E HN 0.529 nan 8.360 nan 0.000 0.449 245 S N -0.462 115.145 115.700 -0.155 0.000 2.447 245 S HA -0.105 4.365 4.470 0.000 0.000 0.233 245 S C 1.863 176.339 174.600 -0.205 0.000 1.006 245 S CA 1.372 59.473 58.200 -0.165 0.000 0.957 245 S CB -0.373 62.736 63.200 -0.151 0.000 0.773 245 S HN 0.376 nan 8.310 nan 0.000 0.507 246 T N -2.537 111.838 114.554 -0.298 0.000 3.174 246 T HA 0.653 5.003 4.350 0.000 0.000 0.269 246 T C 0.553 175.162 174.700 -0.152 0.000 1.017 246 T CA 0.115 62.060 62.100 -0.258 0.000 0.899 246 T CB -0.050 68.567 68.868 -0.419 0.000 1.077 246 T HN 0.532 nan 8.240 nan 0.000 0.552 247 S N 0.000 115.628 115.700 -0.119 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.158 58.200 -0.071 0.000 1.107 247 S CB 0.000 63.165 63.200 -0.058 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517