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 1ku1_1_A DATA FIRST_RESID -9 DATA SEQUENCE GLVPRGSHMX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXDRK TEFIECTNAF NEKPKKGIPM LIEKGFIASD DATA SEQUENCE SDKDIAEFLF NNNNRMNKKT IGLLLCHPDK VSLLNEYIRL FDFSGLRVDE DATA SEQUENCE AIRILLTKFR LPGESQQIER IIEAFSSAYC ENQDYDPSKI SDNAEDDIST DATA SEQUENCE VQPDADSVFI LSYSIIMLNT DLHNPQVKEH MSFEDYSGNL KGCCNHKDFP DATA SEQUENCE FWYLDRVYCS IRDKEIVMP 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 -9 G HA2 0.000 nan 3.960 nan 0.000 0.244 -9 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -9 G C 0.000 174.905 174.900 0.008 0.000 0.946 -9 G CA 0.000 45.105 45.100 0.008 0.000 0.502 -8 L N 1.212 122.441 121.223 0.010 0.000 2.072 -8 L HA 0.250 4.590 4.340 0.001 0.000 0.205 -8 L C 1.077 177.952 176.870 0.008 0.000 1.079 -8 L CA 1.370 56.215 54.840 0.009 0.000 0.752 -8 L CB -0.206 41.859 42.059 0.011 0.000 0.906 -8 L HN 0.301 nan 8.230 nan 0.000 0.436 -7 V N -5.312 114.608 119.914 0.011 0.000 2.823 -7 V HA 0.385 4.505 4.120 0.001 0.000 0.312 -7 V C -1.926 174.172 176.094 0.007 0.000 1.072 -7 V CA -1.499 60.806 62.300 0.008 0.000 0.937 -7 V CB 1.073 32.903 31.823 0.012 0.000 1.013 -7 V HN -0.111 nan 8.190 nan 0.000 0.430 -6 P HA -0.049 nan 4.420 nan 0.000 0.215 -6 P C 0.404 177.709 177.300 0.008 0.000 1.157 -6 P CA 1.034 64.133 63.100 -0.002 0.000 0.868 -6 P CB -0.062 31.629 31.700 -0.015 0.000 0.788 -5 R N -1.942 118.560 120.500 0.003 0.000 1.282 -5 R HA -0.039 4.302 4.340 0.001 0.000 0.415 -5 R C 0.286 176.603 176.300 0.029 0.000 1.333 -5 R CA 0.589 56.707 56.100 0.030 0.000 1.160 -5 R CB -1.574 28.758 30.300 0.054 0.000 3.395 -5 R HN 0.513 nan 8.270 nan 0.000 0.494 -4 G N 1.503 110.296 108.800 -0.011 0.000 2.370 -4 G HA2 -0.207 3.753 3.960 0.001 0.000 0.174 -4 G HA3 -0.207 3.753 3.960 0.001 0.000 0.174 -4 G C 0.215 174.796 174.900 -0.532 0.000 1.002 -4 G CA 0.433 45.473 45.100 -0.101 0.000 0.730 -4 G HN 1.329 nan 8.290 nan 0.000 0.497 -3 S N -0.436 115.078 115.700 -0.310 0.000 2.559 -3 S HA 0.264 4.735 4.470 0.001 0.000 0.226 -3 S C 0.723 175.234 174.600 -0.149 0.000 1.000 -3 S CA 0.723 58.778 58.200 -0.242 0.000 0.948 -3 S CB -0.533 62.611 63.200 -0.095 0.000 0.870 -3 S HN 0.841 nan 8.310 nan 0.000 0.497 -2 H N 0.643 119.721 119.070 0.013 0.000 2.394 -2 H HA -0.150 4.407 4.556 0.002 0.000 0.322 -2 H C 0.407 175.757 175.328 0.036 0.000 1.012 -2 H CA 0.236 56.297 56.048 0.023 0.000 1.084 -2 H CB -1.386 28.387 29.762 0.018 0.000 1.597 -2 H HN 0.439 nan 8.280 nan 0.000 0.375 559 R N 1.640 122.237 120.500 0.162 0.000 2.073 559 R HA -0.080 4.261 4.340 0.001 0.000 0.234 559 R C 1.948 178.427 176.300 0.299 0.000 1.134 559 R CA 1.792 58.035 56.100 0.238 0.000 0.952 559 R CB 0.074 30.474 30.300 0.165 0.000 0.850 559 R HN 0.039 nan 8.270 nan 0.000 0.433 560 K N -0.526 119.996 120.400 0.203 0.000 2.097 560 K HA -0.108 4.213 4.320 0.001 0.000 0.206 560 K C 1.780 178.500 176.600 0.199 0.000 1.049 560 K CA 1.946 58.340 56.287 0.178 0.000 0.933 560 K CB -0.029 32.542 32.500 0.118 0.000 0.717 560 K HN 0.180 nan 8.250 nan 0.000 0.442 561 T N 1.308 115.961 114.554 0.165 0.000 2.708 561 T HA -0.119 4.232 4.350 0.001 0.000 0.266 561 T C 1.439 176.231 174.700 0.154 0.000 1.037 561 T CA 1.489 63.669 62.100 0.133 0.000 1.146 561 T CB -0.129 68.802 68.868 0.105 0.000 0.865 561 T HN 0.373 nan 8.240 nan 0.000 0.435 562 E N 0.061 120.395 120.200 0.223 0.000 2.150 562 E HA -0.065 4.286 4.350 0.001 0.000 0.193 562 E C 1.923 178.673 176.600 0.250 0.000 0.985 562 E CA 0.667 57.228 56.400 0.270 0.000 0.814 562 E CB -0.243 29.673 29.700 0.361 0.000 0.752 562 E HN 0.461 nan 8.360 nan 0.000 0.466 563 F N 1.661 121.610 119.950 -0.002 0.000 2.134 563 F HA -0.145 4.382 4.527 0.001 0.000 0.299 563 F C 2.080 177.767 175.800 -0.189 0.000 1.097 563 F CA 1.137 58.872 58.000 -0.442 0.000 1.264 563 F CB -0.116 38.592 39.000 -0.486 0.000 1.001 563 F HN -0.118 nan 8.300 nan 0.000 0.479 564 I N 0.119 120.692 120.570 0.006 0.000 2.226 564 I HA -0.281 3.889 4.170 0.001 0.000 0.245 564 I C 2.199 178.270 176.117 -0.077 0.000 1.100 564 I CA 1.635 62.910 61.300 -0.043 0.000 1.374 564 I CB -0.482 37.549 38.000 0.052 0.000 1.057 564 I HN 0.220 nan 8.210 nan 0.000 0.413 565 E N -0.042 120.143 120.200 -0.025 0.000 2.072 565 E HA -0.199 4.152 4.350 0.001 0.000 0.191 565 E C 2.354 178.929 176.600 -0.041 0.000 0.985 565 E CA 1.481 57.875 56.400 -0.010 0.000 0.801 565 E CB -0.156 29.564 29.700 0.033 0.000 0.750 565 E HN 0.529 nan 8.360 nan 0.000 0.452 566 C N 0.767 120.019 119.300 -0.080 0.000 2.453 566 C HA -0.121 4.340 4.460 0.001 0.000 0.277 566 C C 3.152 178.054 174.990 -0.147 0.000 1.262 566 C CA 1.619 60.580 59.018 -0.096 0.000 1.718 566 C CB -1.145 26.530 27.740 -0.108 0.000 2.031 566 C HN 0.633 nan 8.230 nan 0.000 0.480 567 T N -0.442 113.912 114.554 -0.333 0.000 2.867 567 T HA -0.195 4.156 4.350 0.001 0.000 0.268 567 T C 1.622 176.299 174.700 -0.039 0.000 1.057 567 T CA 1.737 63.683 62.100 -0.257 0.000 1.136 567 T CB -0.699 67.863 68.868 -0.511 0.000 0.874 567 T HN 0.652 nan 8.240 nan 0.000 0.466 568 N N 1.773 120.440 118.700 -0.055 0.000 2.142 568 N HA -0.086 4.654 4.740 0.001 0.000 0.186 568 N C 2.238 177.756 175.510 0.014 0.000 1.023 568 N CA 1.330 54.375 53.050 -0.007 0.000 0.852 568 N CB -0.357 38.121 38.487 -0.014 0.000 0.998 568 N HN 0.543 nan 8.380 nan 0.000 0.424 569 A N 0.502 123.330 122.820 0.014 0.000 1.933 569 A HA -0.134 4.187 4.320 0.001 0.000 0.218 569 A C 2.004 179.605 177.584 0.030 0.000 1.175 569 A CA 0.888 52.934 52.037 0.014 0.000 0.628 569 A CB -0.959 18.051 19.000 0.016 0.000 0.814 569 A HN 0.491 nan 8.150 nan 0.000 0.444 570 F N 1.539 121.451 119.950 -0.063 0.000 2.113 570 F HA -0.165 4.361 4.527 -0.001 0.000 0.297 570 F C 1.924 177.704 175.800 -0.034 0.000 1.103 570 F CA 1.946 59.919 58.000 -0.045 0.000 1.248 570 F CB -0.280 38.697 39.000 -0.037 0.000 0.999 570 F HN 0.199 nan 8.300 nan 0.000 0.475 571 N N 0.752 119.539 118.700 0.145 0.000 2.205 571 N HA -0.169 4.572 4.740 0.001 0.000 0.186 571 N C 1.692 177.141 175.510 -0.101 0.000 1.015 571 N CA 1.471 54.543 53.050 0.037 0.000 0.862 571 N CB -0.425 38.117 38.487 0.092 0.000 0.986 571 N HN 0.462 nan 8.380 nan 0.000 0.429 572 E N 0.633 120.780 120.200 -0.089 0.000 2.021 572 E HA 0.059 4.410 4.350 0.001 0.000 0.189 572 E C 0.226 176.741 176.600 -0.141 0.000 0.980 572 E CA 1.001 57.348 56.400 -0.089 0.000 0.803 572 E CB 0.200 29.868 29.700 -0.054 0.000 0.766 572 E HN 0.248 nan 8.360 nan 0.000 0.449 573 K N 0.070 120.362 120.400 -0.179 0.000 2.740 573 K HA 0.205 4.525 4.320 0.001 0.000 0.246 573 K C -2.366 174.073 176.600 -0.268 0.000 1.021 573 K CA -1.386 54.782 56.287 -0.199 0.000 1.021 573 K CB 2.516 34.946 32.500 -0.117 0.000 1.233 573 K HN -0.231 nan 8.250 nan 0.000 0.497 574 P HA -0.246 nan 4.420 nan 0.000 0.217 574 P C 1.026 178.235 177.300 -0.151 0.000 1.148 574 P CA 1.160 63.985 63.100 -0.458 0.000 0.828 574 P CB 0.323 31.689 31.700 -0.557 0.000 0.783 575 K N -0.357 119.954 120.400 -0.148 0.000 2.152 575 K HA -0.183 4.138 4.320 0.001 0.000 0.206 575 K C 1.716 178.285 176.600 -0.051 0.000 1.048 575 K CA 1.323 57.557 56.287 -0.089 0.000 0.933 575 K CB 0.011 32.452 32.500 -0.097 0.000 0.721 575 K HN -0.048 nan 8.250 nan 0.000 0.447 576 K N -0.976 119.392 120.400 -0.055 0.000 2.214 576 K HA 0.070 4.391 4.320 0.001 0.000 0.201 576 K C 2.135 178.737 176.600 0.003 0.000 1.049 576 K CA 1.004 57.275 56.287 -0.026 0.000 0.978 576 K CB -0.157 32.324 32.500 -0.032 0.000 0.842 576 K HN 0.266 nan 8.250 nan 0.000 0.474 577 G N 2.341 111.150 108.800 0.016 0.000 2.418 577 G HA2 -0.187 3.774 3.960 0.001 0.000 0.217 577 G HA3 -0.187 3.774 3.960 0.001 0.000 0.217 577 G C 1.531 176.514 174.900 0.138 0.000 1.158 577 G CA 0.409 45.572 45.100 0.106 0.000 0.771 577 G HN 0.067 nan 8.290 nan 0.000 0.545 578 I N 2.237 122.904 120.570 0.162 0.000 2.142 578 I HA -0.090 4.081 4.170 0.001 0.000 0.240 578 I C 0.199 176.331 176.117 0.025 0.000 1.078 578 I CA 1.198 62.564 61.300 0.109 0.000 1.343 578 I CB -1.968 36.104 38.000 0.120 0.000 1.046 578 I HN 0.165 nan 8.210 nan 0.000 0.405 579 P HA -0.197 nan 4.420 nan 0.000 0.218 579 P C 2.026 179.327 177.300 0.002 0.000 1.149 579 P CA 1.581 64.683 63.100 0.004 0.000 0.817 579 P CB -0.090 31.611 31.700 0.002 0.000 0.785 580 M N -0.682 118.926 119.600 0.013 0.000 2.132 580 M HA -0.093 4.388 4.480 0.001 0.000 0.263 580 M C 2.165 178.484 176.300 0.032 0.000 1.065 580 M CA 1.597 56.911 55.300 0.022 0.000 1.122 580 M CB -0.534 32.084 32.600 0.030 0.000 1.365 580 M HN -0.184 nan 8.290 nan 0.000 0.411 581 L N 0.121 121.347 121.223 0.006 0.000 2.083 581 L HA -0.228 4.112 4.340 0.001 0.000 0.209 581 L C 2.277 179.129 176.870 -0.030 0.000 1.083 581 L CA 1.184 56.017 54.840 -0.012 0.000 0.752 581 L CB -0.530 41.378 42.059 -0.252 0.000 0.899 581 L HN 0.380 nan 8.230 nan 0.000 0.433 582 I N -0.538 119.999 120.570 -0.054 0.000 2.233 582 I HA -0.271 3.899 4.170 0.001 0.000 0.243 582 I C 2.614 178.704 176.117 -0.045 0.000 1.093 582 I CA 1.244 62.512 61.300 -0.053 0.000 1.380 582 I CB -0.269 37.709 38.000 -0.037 0.000 1.067 582 I HN 0.301 nan 8.210 nan 0.000 0.413 583 E N 1.300 121.483 120.200 -0.027 0.000 2.118 583 E HA -0.241 4.110 4.350 0.001 0.000 0.195 583 E C 1.699 178.270 176.600 -0.049 0.000 0.992 583 E CA 1.176 57.559 56.400 -0.028 0.000 0.804 583 E CB 0.205 29.899 29.700 -0.011 0.000 0.741 583 E HN 0.226 nan 8.360 nan 0.000 0.458 584 K N -0.778 119.596 120.400 -0.043 0.000 2.487 584 K HA 0.044 4.364 4.320 0.001 0.000 0.192 584 K C 1.159 177.566 176.600 -0.321 0.000 1.027 584 K CA 0.812 57.032 56.287 -0.113 0.000 1.054 584 K CB 0.545 33.068 32.500 0.039 0.000 0.824 584 K HN 0.351 nan 8.250 nan 0.000 0.510 585 G N 1.025 109.687 108.800 -0.230 0.000 2.143 585 G HA2 -0.267 3.694 3.960 0.001 0.000 0.249 585 G HA3 -0.267 3.694 3.960 0.001 0.000 0.249 585 G C 0.616 175.339 174.900 -0.296 0.000 0.981 585 G CA 0.052 44.996 45.100 -0.260 0.000 0.665 585 G HN 0.257 nan 8.290 nan 0.000 0.528 586 F N 0.211 120.129 119.950 -0.054 0.000 2.416 586 F HA 0.427 4.954 4.527 -0.000 0.000 0.296 586 F C 1.669 177.383 175.800 -0.143 0.000 1.099 586 F CA 0.400 58.377 58.000 -0.037 0.000 1.427 586 F CB 0.273 39.263 39.000 -0.018 0.000 1.079 586 F HN 0.174 nan 8.300 nan 0.000 0.536 587 I N -0.562 119.960 120.570 -0.081 0.000 2.406 587 I HA 0.299 4.470 4.170 0.001 0.000 0.290 587 I C 1.044 177.142 176.117 -0.033 0.000 0.999 587 I CA -0.729 60.511 61.300 -0.100 0.000 1.124 587 I CB 1.832 39.701 38.000 -0.219 0.000 1.289 587 I HN -0.070 nan 8.210 nan 0.000 0.441 588 A N 4.802 127.629 122.820 0.011 0.000 1.892 588 A HA -0.098 4.223 4.320 0.001 0.000 0.218 588 A C 1.057 178.637 177.584 -0.006 0.000 1.188 588 A CA 2.073 54.112 52.037 0.003 0.000 0.631 588 A CB -0.249 18.764 19.000 0.021 0.000 0.822 588 A HN 0.822 nan 8.150 nan 0.000 0.447 589 S N -2.246 113.455 115.700 0.001 0.000 2.727 589 S HA 0.397 4.868 4.470 0.001 0.000 0.278 589 S C -0.499 174.104 174.600 0.006 0.000 1.186 589 S CA 0.116 58.316 58.200 -0.000 0.000 0.836 589 S CB 0.688 63.891 63.200 0.005 0.000 1.186 589 S HN 0.325 nan 8.310 nan 0.000 0.499 590 D N 0.742 121.146 120.400 0.007 0.000 2.319 590 D HA 0.179 4.820 4.640 0.001 0.000 0.230 590 D C 0.861 177.176 176.300 0.024 0.000 1.094 590 D CA 0.094 54.102 54.000 0.014 0.000 0.856 590 D CB -0.294 40.512 40.800 0.009 0.000 0.915 590 D HN 0.629 nan 8.370 nan 0.000 0.517 591 S N -0.666 115.051 115.700 0.027 0.000 2.585 591 S HA 0.059 4.530 4.470 0.001 0.000 0.273 591 S C 0.802 175.431 174.600 0.048 0.000 1.339 591 S CA -0.697 57.522 58.200 0.033 0.000 1.028 591 S CB 1.427 64.643 63.200 0.028 0.000 0.906 591 S HN -0.036 nan 8.310 nan 0.000 0.528 592 D N 1.175 121.606 120.400 0.051 0.000 2.178 592 D HA -0.116 4.525 4.640 0.001 0.000 0.201 592 D C 1.706 178.054 176.300 0.080 0.000 0.980 592 D CA 1.201 55.242 54.000 0.070 0.000 0.842 592 D CB -0.140 40.700 40.800 0.068 0.000 0.948 592 D HN 0.761 nan 8.370 nan 0.000 0.472 593 K N 0.798 121.233 120.400 0.059 0.000 2.026 593 K HA -0.152 4.169 4.320 0.001 0.000 0.208 593 K C 1.368 178.007 176.600 0.065 0.000 1.048 593 K CA 1.322 57.639 56.287 0.050 0.000 0.929 593 K CB 0.177 32.693 32.500 0.027 0.000 0.713 593 K HN -0.098 nan 8.250 nan 0.000 0.439 594 D N 0.719 121.159 120.400 0.067 0.000 2.144 594 D HA -0.105 4.536 4.640 0.001 0.000 0.200 594 D C 2.023 178.405 176.300 0.136 0.000 0.978 594 D CA 1.046 55.097 54.000 0.086 0.000 0.833 594 D CB -0.061 40.774 40.800 0.060 0.000 0.961 594 D HN 0.307 nan 8.370 nan 0.000 0.470 595 I N 1.227 121.872 120.570 0.125 0.000 2.252 595 I HA -0.215 3.955 4.170 0.001 0.000 0.245 595 I C 2.519 178.777 176.117 0.235 0.000 1.102 595 I CA 0.858 62.257 61.300 0.164 0.000 1.385 595 I CB -0.178 37.896 38.000 0.123 0.000 1.064 595 I HN -0.095 nan 8.210 nan 0.000 0.414 596 A N 0.493 123.439 122.820 0.210 0.000 1.877 596 A HA -0.284 4.036 4.320 0.001 0.000 0.216 596 A C 2.311 180.068 177.584 0.289 0.000 1.186 596 A CA 2.068 54.281 52.037 0.294 0.000 0.620 596 A CB -0.713 18.433 19.000 0.242 0.000 0.822 596 A HN 0.510 nan 8.150 nan 0.000 0.443 597 E N -1.385 118.919 120.200 0.173 0.000 2.085 597 E HA -0.225 4.126 4.350 0.001 0.000 0.194 597 E C 1.757 178.482 176.600 0.209 0.000 0.994 597 E CA 1.451 57.928 56.400 0.128 0.000 0.801 597 E CB -0.292 29.453 29.700 0.076 0.000 0.743 597 E HN 0.593 nan 8.360 nan 0.000 0.453 598 F N 1.143 121.162 119.950 0.114 0.000 2.102 598 F HA -0.132 4.397 4.527 0.004 0.000 0.298 598 F C 1.860 177.718 175.800 0.098 0.000 1.105 598 F CA 1.392 59.450 58.000 0.097 0.000 1.239 598 F CB -0.198 38.843 39.000 0.068 0.000 0.991 598 F HN 0.002 nan 8.300 nan 0.000 0.474 599 L N -1.032 120.281 121.223 0.151 0.000 2.046 599 L HA -0.228 4.113 4.340 0.001 0.000 0.208 599 L C 2.452 179.416 176.870 0.156 0.000 1.077 599 L CA 1.646 56.529 54.840 0.071 0.000 0.747 599 L CB -0.977 41.201 42.059 0.197 0.000 0.896 599 L HN 0.214 nan 8.230 nan 0.000 0.432 600 F N 1.152 121.189 119.950 0.145 0.000 2.171 600 F HA -0.194 4.333 4.527 0.000 0.000 0.300 600 F C 2.339 178.063 175.800 -0.127 0.000 1.090 600 F CA 1.531 59.524 58.000 -0.012 0.000 1.293 600 F CB -0.126 38.715 39.000 -0.265 0.000 1.013 600 F HN 0.125 nan 8.300 nan 0.000 0.486 601 N N -0.016 118.697 118.700 0.022 0.000 2.446 601 N HA -0.061 4.680 4.740 0.001 0.000 0.179 601 N C 0.216 175.591 175.510 -0.225 0.000 1.054 601 N CA 0.678 53.671 53.050 -0.096 0.000 0.905 601 N CB -0.320 38.151 38.487 -0.027 0.000 0.973 601 N HN 0.391 nan 8.380 nan 0.000 0.448 602 N N 1.635 120.130 118.700 -0.341 0.000 2.389 602 N HA 0.047 4.788 4.740 0.001 0.000 0.260 602 N C 0.679 176.058 175.510 -0.219 0.000 1.191 602 N CA -0.157 52.688 53.050 -0.341 0.000 0.885 602 N CB 0.222 38.321 38.487 -0.647 0.000 1.162 602 N HN 0.348 nan 8.380 nan 0.000 0.512 603 N N 0.563 119.165 118.700 -0.164 0.000 2.205 603 N HA -0.164 4.576 4.740 0.001 0.000 0.186 603 N C 0.535 176.015 175.510 -0.049 0.000 1.015 603 N CA 1.073 54.077 53.050 -0.077 0.000 0.862 603 N CB -0.410 38.029 38.487 -0.080 0.000 0.986 603 N HN 0.314 nan 8.380 nan 0.000 0.429 604 N N -0.394 118.267 118.700 -0.065 0.000 2.268 604 N HA 0.179 4.920 4.740 0.001 0.000 0.204 604 N C 0.837 176.341 175.510 -0.011 0.000 1.124 604 N CA -0.196 52.832 53.050 -0.036 0.000 0.838 604 N CB 0.381 38.840 38.487 -0.047 0.000 0.994 604 N HN 0.268 nan 8.380 nan 0.000 0.489 605 R N -0.446 120.050 120.500 -0.006 0.000 2.446 605 R HA 0.331 4.672 4.340 0.001 0.000 0.254 605 R C 0.042 176.354 176.300 0.020 0.000 0.918 605 R CA 0.303 56.439 56.100 0.060 0.000 1.069 605 R CB 0.690 31.103 30.300 0.188 0.000 1.194 605 R HN 0.117 nan 8.270 nan 0.000 0.534 606 M N 0.124 119.716 119.600 -0.014 0.000 2.658 606 M HA 0.251 4.731 4.480 0.001 0.000 0.295 606 M C -0.645 175.700 176.300 0.075 0.000 1.248 606 M CA -1.025 54.279 55.300 0.008 0.000 0.843 606 M CB 1.819 34.365 32.600 -0.090 0.000 1.749 606 M HN -0.151 nan 8.290 nan 0.000 0.464 607 N N 1.940 120.724 118.700 0.140 0.000 2.429 607 N HA -0.004 4.736 4.740 0.001 0.000 0.271 607 N C 0.246 175.849 175.510 0.154 0.000 1.272 607 N CA 0.645 53.771 53.050 0.127 0.000 0.921 607 N CB 0.716 39.273 38.487 0.117 0.000 1.128 607 N HN 0.581 nan 8.380 nan 0.000 0.481 608 K N 3.097 123.566 120.400 0.115 0.000 2.280 608 K HA -0.155 4.165 4.320 0.001 0.000 0.202 608 K C 1.599 178.294 176.600 0.159 0.000 1.047 608 K CA 0.914 57.287 56.287 0.144 0.000 0.942 608 K CB 0.263 32.825 32.500 0.103 0.000 0.739 608 K HN 0.523 nan 8.250 nan 0.000 0.457 609 K N 0.703 121.169 120.400 0.110 0.000 2.062 609 K HA -0.085 4.236 4.320 0.001 0.000 0.205 609 K C 1.844 178.495 176.600 0.085 0.000 1.051 609 K CA 1.479 57.821 56.287 0.092 0.000 0.941 609 K CB 0.077 32.609 32.500 0.052 0.000 0.719 609 K HN -0.039 nan 8.250 nan 0.000 0.440 610 T N 1.800 116.400 114.554 0.077 0.000 2.746 610 T HA -0.117 4.234 4.350 0.001 0.000 0.267 610 T C 1.830 176.569 174.700 0.065 0.000 1.039 610 T CA 1.482 63.594 62.100 0.020 0.000 1.142 610 T CB -0.163 68.686 68.868 -0.031 0.000 0.866 610 T HN 0.187 nan 8.240 nan 0.000 0.444 611 I N 1.196 121.886 120.570 0.200 0.000 2.163 611 I HA -0.144 4.027 4.170 0.001 0.000 0.243 611 I C 2.927 179.048 176.117 0.008 0.000 1.085 611 I CA 1.414 62.827 61.300 0.187 0.000 1.347 611 I CB -0.816 37.298 38.000 0.190 0.000 1.044 611 I HN 0.326 nan 8.210 nan 0.000 0.408 612 G N 0.964 109.811 108.800 0.077 0.000 2.418 612 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 612 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 612 G C 1.718 176.613 174.900 -0.009 0.000 1.158 612 G CA 0.494 45.617 45.100 0.039 0.000 0.771 612 G HN 0.275 nan 8.290 nan 0.000 0.545 613 L N -0.354 120.884 121.223 0.025 0.000 2.141 613 L HA 0.026 4.366 4.340 0.001 0.000 0.209 613 L C 2.641 179.529 176.870 0.030 0.000 1.094 613 L CA 0.309 55.168 54.840 0.030 0.000 0.763 613 L CB -0.287 41.786 42.059 0.024 0.000 0.908 613 L HN 0.248 nan 8.230 nan 0.000 0.437 614 L N -0.123 121.087 121.223 -0.022 0.000 2.027 614 L HA -0.165 4.176 4.340 0.001 0.000 0.206 614 L C 2.242 179.098 176.870 -0.024 0.000 1.074 614 L CA 1.721 56.538 54.840 -0.037 0.000 0.745 614 L CB -0.392 41.650 42.059 -0.028 0.000 0.898 614 L HN 0.094 nan 8.230 nan 0.000 0.433 615 L N -0.344 120.816 121.223 -0.105 0.000 2.191 615 L HA -0.199 4.142 4.340 0.001 0.000 0.212 615 L C 2.483 179.322 176.870 -0.051 0.000 1.103 615 L CA 1.154 55.903 54.840 -0.152 0.000 0.769 615 L CB -0.815 40.997 42.059 -0.411 0.000 0.908 615 L HN 0.633 nan 8.230 nan 0.000 0.438 616 C N -3.139 116.154 119.300 -0.011 0.000 2.673 616 C HA 0.137 4.598 4.460 0.001 0.000 0.274 616 C C 1.180 176.205 174.990 0.058 0.000 1.276 616 C CA -0.800 58.238 59.018 0.032 0.000 1.701 616 C CB -2.023 25.738 27.740 0.034 0.000 1.836 616 C HN 0.276 nan 8.230 nan 0.000 0.596 617 H N 2.307 121.371 119.070 -0.009 0.000 2.899 617 H HA 0.231 4.788 4.556 0.002 0.000 0.303 617 H C -1.298 174.037 175.328 0.012 0.000 1.042 617 H CA -0.686 55.361 56.048 -0.001 0.000 1.479 617 H CB 0.877 30.632 29.762 -0.011 0.000 1.493 617 H HN 0.059 nan 8.280 nan 0.000 0.534 618 P HA -0.269 nan 4.420 nan 0.000 0.222 618 P C 0.579 177.922 177.300 0.072 0.000 1.157 618 P CA 2.138 65.242 63.100 0.008 0.000 0.905 618 P CB 0.141 31.813 31.700 -0.047 0.000 0.792 619 D N -2.458 118.022 120.400 0.133 0.000 2.324 619 D HA -0.043 4.597 4.640 0.001 0.000 0.235 619 D C 0.869 177.229 176.300 0.099 0.000 1.095 619 D CA 0.421 54.488 54.000 0.112 0.000 0.871 619 D CB -0.455 40.416 40.800 0.119 0.000 0.906 619 D HN 0.053 nan 8.370 nan 0.000 0.522 620 K N 0.248 120.715 120.400 0.111 0.000 2.478 620 K HA 0.132 4.452 4.320 0.001 0.000 0.205 620 K C 1.403 178.047 176.600 0.074 0.000 1.033 620 K CA -0.172 56.164 56.287 0.081 0.000 1.091 620 K CB 0.701 33.248 32.500 0.079 0.000 0.844 620 K HN 0.149 nan 8.250 nan 0.000 0.507 621 V N 0.905 120.864 119.914 0.076 0.000 2.392 621 V HA -0.269 3.851 4.120 0.001 0.000 0.249 621 V C 2.241 178.384 176.094 0.081 0.000 1.059 621 V CA 2.530 64.877 62.300 0.078 0.000 1.051 621 V CB -0.068 31.797 31.823 0.070 0.000 0.658 621 V HN 0.401 nan 8.190 nan 0.000 0.455 622 S N -0.747 114.995 115.700 0.071 0.000 2.368 622 S HA -0.184 4.287 4.470 0.001 0.000 0.225 622 S C 1.900 176.550 174.600 0.084 0.000 1.030 622 S CA 2.040 60.282 58.200 0.070 0.000 0.999 622 S CB -0.443 62.791 63.200 0.057 0.000 0.844 622 S HN 0.591 nan 8.310 nan 0.000 0.459 623 L N 1.451 122.723 121.223 0.082 0.000 2.027 623 L HA 0.086 4.426 4.340 0.001 0.000 0.206 623 L C 2.179 179.129 176.870 0.133 0.000 1.074 623 L CA 1.765 56.663 54.840 0.097 0.000 0.745 623 L CB -0.951 41.151 42.059 0.071 0.000 0.898 623 L HN 0.448 nan 8.230 nan 0.000 0.433 624 L N 0.210 121.498 121.223 0.109 0.000 2.043 624 L HA -0.239 4.101 4.340 0.001 0.000 0.212 624 L C 2.202 179.209 176.870 0.230 0.000 1.075 624 L CA 1.890 56.817 54.840 0.145 0.000 0.752 624 L CB -1.142 40.978 42.059 0.101 0.000 0.891 624 L HN 0.408 nan 8.230 nan 0.000 0.432 625 N N -0.447 118.357 118.700 0.173 0.000 2.244 625 N HA -0.147 4.594 4.740 0.001 0.000 0.183 625 N C 1.742 177.348 175.510 0.161 0.000 1.016 625 N CA 1.137 54.286 53.050 0.166 0.000 0.866 625 N CB -0.161 38.396 38.487 0.118 0.000 0.980 625 N HN 0.465 nan 8.380 nan 0.000 0.430 626 E N 0.319 120.609 120.200 0.150 0.000 2.072 626 E HA -0.143 4.208 4.350 0.001 0.000 0.191 626 E C 1.798 178.483 176.600 0.143 0.000 0.985 626 E CA 0.557 57.027 56.400 0.117 0.000 0.801 626 E CB -0.418 29.345 29.700 0.104 0.000 0.750 626 E HN 0.444 nan 8.360 nan 0.000 0.452 627 Y N 1.151 121.507 120.300 0.092 0.000 2.114 627 Y HA -0.234 4.316 4.550 0.001 0.000 0.284 627 Y C 2.338 178.387 175.900 0.248 0.000 1.143 627 Y CA 1.516 59.698 58.100 0.136 0.000 1.135 627 Y CB -0.379 38.188 38.460 0.179 0.000 0.980 627 Y HN -0.004 nan 8.280 nan 0.000 0.499 628 I N 0.902 121.746 120.570 0.456 0.000 2.335 628 I HA -0.301 3.870 4.170 0.001 0.000 0.251 628 I C 2.229 178.574 176.117 0.381 0.000 1.129 628 I CA 1.521 63.139 61.300 0.531 0.000 1.402 628 I CB -0.433 37.847 38.000 0.467 0.000 1.069 628 I HN 0.202 nan 8.210 nan 0.000 0.424 629 R N -0.235 120.354 120.500 0.147 0.000 2.092 629 R HA -0.054 4.287 4.340 0.001 0.000 0.231 629 R C 2.210 178.409 176.300 -0.167 0.000 1.119 629 R CA 1.401 57.511 56.100 0.018 0.000 0.970 629 R CB -0.526 29.767 30.300 -0.011 0.000 0.864 629 R HN 0.350 nan 8.270 nan 0.000 0.440 630 L N 0.334 121.317 121.223 -0.400 0.000 2.270 630 L HA -0.164 4.176 4.340 0.001 0.000 0.217 630 L C 0.552 176.909 176.870 -0.855 0.000 1.107 630 L CA 0.769 55.099 54.840 -0.851 0.000 0.772 630 L CB -0.536 40.561 42.059 -1.603 0.000 0.902 630 L HN 0.025 nan 8.230 nan 0.000 0.439 631 F N -0.053 119.582 119.950 -0.524 0.000 2.450 631 F HA 0.080 4.607 4.527 0.000 0.000 0.339 631 F C 0.834 176.282 175.800 -0.587 0.000 1.146 631 F CA -0.203 57.493 58.000 -0.506 0.000 1.267 631 F CB 0.323 38.767 39.000 -0.926 0.000 1.178 631 F HN -0.173 nan 8.300 nan 0.000 0.585 632 D N 2.381 122.618 120.400 -0.270 0.000 2.464 632 D HA 0.192 4.832 4.640 0.001 0.000 0.243 632 D C -0.403 175.841 176.300 -0.092 0.000 1.104 632 D CA -0.278 53.621 54.000 -0.168 0.000 0.883 632 D CB 0.170 40.938 40.800 -0.053 0.000 1.050 632 D HN 0.235 nan 8.370 nan 0.000 0.524 633 F N 0.905 120.934 119.950 0.132 0.000 2.664 633 F HA 0.101 4.629 4.527 0.001 0.000 0.303 633 F C 1.456 177.262 175.800 0.011 0.000 1.092 633 F CA -0.558 57.519 58.000 0.127 0.000 1.305 633 F CB -0.433 38.658 39.000 0.152 0.000 1.054 633 F HN 0.146 nan 8.300 nan 0.000 0.565 634 S N 0.166 115.937 115.700 0.119 0.000 2.546 634 S HA 0.353 4.823 4.470 0.001 0.000 0.290 634 S C 1.445 176.100 174.600 0.092 0.000 1.290 634 S CA 0.111 58.335 58.200 0.040 0.000 1.069 634 S CB 0.693 63.901 63.200 0.012 0.000 0.846 634 S HN 0.841 nan 8.310 nan 0.000 0.495 635 G N 2.220 111.072 108.800 0.087 0.000 2.168 635 G HA2 -0.221 3.740 3.960 0.001 0.000 0.257 635 G HA3 -0.221 3.740 3.960 0.001 0.000 0.257 635 G C -0.165 174.855 174.900 0.199 0.000 0.997 635 G CA 0.568 45.753 45.100 0.141 0.000 0.708 635 G HN 0.823 nan 8.290 nan 0.000 0.520 636 L N -0.677 120.698 121.223 0.253 0.000 2.342 636 L HA 0.627 4.968 4.340 0.001 0.000 0.271 636 L C 1.163 178.282 176.870 0.415 0.000 1.008 636 L CA -1.322 53.701 54.840 0.305 0.000 0.818 636 L CB 1.365 43.625 42.059 0.336 0.000 1.296 636 L HN 0.054 nan 8.230 nan 0.000 0.427 637 R N 0.482 121.158 120.500 0.293 0.000 2.707 637 R HA 0.144 4.484 4.340 0.001 0.000 0.270 637 R C 1.009 177.419 176.300 0.183 0.000 1.083 637 R CA -0.537 55.707 56.100 0.239 0.000 1.182 637 R CB 0.802 31.019 30.300 -0.137 0.000 1.084 637 R HN 0.402 nan 8.270 nan 0.000 0.528 638 V N 1.737 121.672 119.914 0.034 0.000 2.392 638 V HA -0.296 3.824 4.120 0.001 0.000 0.249 638 V C 2.051 178.090 176.094 -0.092 0.000 1.059 638 V CA 2.341 64.511 62.300 -0.217 0.000 1.051 638 V CB -0.726 30.949 31.823 -0.246 0.000 0.658 638 V HN 0.890 nan 8.190 nan 0.000 0.455 639 D N 0.174 120.506 120.400 -0.113 0.000 2.144 639 D HA -0.229 4.412 4.640 0.001 0.000 0.200 639 D C 1.793 178.047 176.300 -0.076 0.000 0.978 639 D CA 1.449 55.375 54.000 -0.123 0.000 0.833 639 D CB -0.388 40.321 40.800 -0.152 0.000 0.961 639 D HN 0.573 nan 8.370 nan 0.000 0.470 640 E N 0.847 121.038 120.200 -0.014 0.000 2.110 640 E HA -0.077 4.274 4.350 0.001 0.000 0.193 640 E C 2.280 178.944 176.600 0.106 0.000 0.988 640 E CA 1.128 57.556 56.400 0.046 0.000 0.804 640 E CB -0.135 29.622 29.700 0.095 0.000 0.745 640 E HN 0.415 nan 8.360 nan 0.000 0.458 641 A N 1.268 124.180 122.820 0.153 0.000 1.898 641 A HA -0.147 4.174 4.320 0.001 0.000 0.216 641 A C 2.178 179.742 177.584 -0.034 0.000 1.181 641 A CA 0.927 53.091 52.037 0.212 0.000 0.620 641 A CB -0.525 18.599 19.000 0.206 0.000 0.819 641 A HN 0.127 nan 8.150 nan 0.000 0.442 642 I N -0.762 119.670 120.570 -0.230 0.000 2.208 642 I HA -0.291 3.879 4.170 0.001 0.000 0.245 642 I C 2.773 178.719 176.117 -0.284 0.000 1.097 642 I CA 1.323 62.332 61.300 -0.485 0.000 1.363 642 I CB -0.326 37.401 38.000 -0.455 0.000 1.051 642 I HN 0.321 nan 8.210 nan 0.000 0.413 643 R N 0.377 120.788 120.500 -0.148 0.000 2.091 643 R HA -0.164 4.176 4.340 0.001 0.000 0.238 643 R C 2.266 178.541 176.300 -0.041 0.000 1.136 643 R CA 1.280 57.319 56.100 -0.102 0.000 0.959 643 R CB -0.255 30.010 30.300 -0.058 0.000 0.856 643 R HN 0.282 nan 8.270 nan 0.000 0.437 644 I N 0.890 121.499 120.570 0.066 0.000 2.179 644 I HA -0.242 3.929 4.170 0.001 0.000 0.242 644 I C 2.434 178.673 176.117 0.205 0.000 1.088 644 I CA 1.003 62.420 61.300 0.194 0.000 1.357 644 I CB -1.063 37.170 38.000 0.388 0.000 1.051 644 I HN 0.173 nan 8.210 nan 0.000 0.409 645 L N 1.219 122.473 121.223 0.052 0.000 1.990 645 L HA -0.166 4.175 4.340 0.001 0.000 0.213 645 L C 2.030 178.762 176.870 -0.231 0.000 1.072 645 L CA 1.889 56.613 54.840 -0.192 0.000 0.755 645 L CB -0.648 41.141 42.059 -0.449 0.000 0.889 645 L HN 0.151 nan 8.230 nan 0.000 0.432 646 L N -0.268 120.755 121.223 -0.335 0.000 2.737 646 L HA -0.014 4.327 4.340 0.001 0.000 0.246 646 L C 1.527 178.252 176.870 -0.241 0.000 1.153 646 L CA 0.772 55.363 54.840 -0.415 0.000 0.920 646 L CB -1.298 40.542 42.059 -0.364 0.000 1.090 646 L HN 0.542 nan 8.230 nan 0.000 0.430 647 T N -5.943 108.546 114.554 -0.108 0.000 3.001 647 T HA 0.094 4.445 4.350 0.001 0.000 0.251 647 T C 1.668 176.353 174.700 -0.025 0.000 1.040 647 T CA -0.251 61.814 62.100 -0.058 0.000 0.985 647 T CB 0.305 69.159 68.868 -0.023 0.000 1.011 647 T HN 0.032 nan 8.240 nan 0.000 0.509 648 K N 0.749 121.181 120.400 0.054 0.000 2.308 648 K HA 0.348 4.668 4.320 0.001 0.000 0.197 648 K C 0.145 176.941 176.600 0.327 0.000 1.049 648 K CA 0.353 56.750 56.287 0.183 0.000 0.991 648 K CB 0.342 33.089 32.500 0.412 0.000 0.836 648 K HN 0.657 nan 8.250 nan 0.000 0.500 649 F N -1.259 118.784 119.950 0.155 0.000 2.741 649 F HA 0.491 5.020 4.527 0.003 0.000 0.313 649 F C -0.990 174.844 175.800 0.057 0.000 1.153 649 F CA -1.596 56.468 58.000 0.107 0.000 0.931 649 F CB 1.027 40.105 39.000 0.129 0.000 1.335 649 F HN -0.346 nan 8.300 nan 0.000 0.460 650 R N 2.413 123.012 120.500 0.166 0.000 2.312 650 R HA 0.610 4.951 4.340 0.001 0.000 0.311 650 R C -1.030 175.376 176.300 0.178 0.000 1.004 650 R CA -0.688 55.435 56.100 0.038 0.000 0.902 650 R CB 1.031 31.363 30.300 0.052 0.000 1.073 650 R HN 0.914 nan 8.270 nan 0.000 0.457 651 L N 6.587 127.828 121.223 0.031 0.000 2.485 651 L HA 0.157 4.498 4.340 0.001 0.000 0.275 651 L C -1.462 175.464 176.870 0.092 0.000 1.207 651 L CA -1.308 53.598 54.840 0.110 0.000 0.855 651 L CB 0.462 42.503 42.059 -0.030 0.000 1.114 651 L HN 0.584 nan 8.230 nan 0.000 0.485 652 P HA 0.072 nan 4.420 nan 0.000 0.274 652 P C 0.221 177.538 177.300 0.028 0.000 1.256 652 P CA -0.363 62.775 63.100 0.064 0.000 0.795 652 P CB 0.851 32.591 31.700 0.066 0.000 1.038 653 G N -0.204 108.607 108.800 0.019 0.000 2.656 653 G HA2 -0.002 3.959 3.960 0.001 0.000 0.211 653 G HA3 -0.002 3.959 3.960 0.001 0.000 0.211 653 G C 0.417 175.322 174.900 0.009 0.000 1.137 653 G CA 0.053 45.156 45.100 0.005 0.000 0.802 653 G HN 0.494 nan 8.290 nan 0.000 0.527 654 E N 0.467 120.678 120.200 0.019 0.000 2.390 654 E HA 0.263 4.613 4.350 0.001 0.000 0.261 654 E C 1.200 177.825 176.600 0.042 0.000 1.076 654 E CA -0.069 56.346 56.400 0.025 0.000 0.905 654 E CB 1.455 31.167 29.700 0.020 0.000 0.984 654 E HN 0.089 nan 8.360 nan 0.000 0.427 655 S N 1.693 117.426 115.700 0.055 0.000 2.359 655 S HA -0.242 4.229 4.470 0.001 0.000 0.222 655 S C 1.881 176.552 174.600 0.118 0.000 1.038 655 S CA 1.965 60.221 58.200 0.093 0.000 1.051 655 S CB -0.113 63.141 63.200 0.090 0.000 0.944 655 S HN 0.654 nan 8.310 nan 0.000 0.433 656 Q N 0.671 120.523 119.800 0.086 0.000 2.226 656 Q HA -0.142 4.199 4.340 0.001 0.000 0.204 656 Q C 1.935 177.989 176.000 0.089 0.000 0.975 656 Q CA 1.492 57.347 55.803 0.087 0.000 0.866 656 Q CB -0.793 27.972 28.738 0.045 0.000 0.915 656 Q HN 0.730 nan 8.270 nan 0.000 0.440 657 Q N 0.453 120.294 119.800 0.068 0.000 2.049 657 Q HA 0.017 4.358 4.340 0.001 0.000 0.198 657 Q C 2.428 178.485 176.000 0.095 0.000 0.971 657 Q CA 1.364 57.205 55.803 0.063 0.000 0.833 657 Q CB -0.086 28.677 28.738 0.042 0.000 0.896 657 Q HN 0.387 nan 8.270 nan 0.000 0.434 658 I N 1.031 121.655 120.570 0.089 0.000 2.163 658 I HA -0.295 3.875 4.170 0.001 0.000 0.243 658 I C 2.538 178.759 176.117 0.174 0.000 1.085 658 I CA 1.301 62.643 61.300 0.070 0.000 1.347 658 I CB -0.315 37.667 38.000 -0.031 0.000 1.044 658 I HN 0.313 nan 8.210 nan 0.000 0.408 659 E N 1.356 121.727 120.200 0.285 0.000 2.097 659 E HA -0.271 4.079 4.350 0.001 0.000 0.196 659 E C 2.369 179.194 176.600 0.376 0.000 1.000 659 E CA 1.432 58.108 56.400 0.458 0.000 0.804 659 E CB 0.035 29.966 29.700 0.385 0.000 0.740 659 E HN 0.397 nan 8.360 nan 0.000 0.454 660 R N -0.013 120.627 120.500 0.233 0.000 2.081 660 R HA -0.117 4.224 4.340 0.001 0.000 0.235 660 R C 2.437 178.866 176.300 0.214 0.000 1.131 660 R CA 1.278 57.492 56.100 0.190 0.000 0.960 660 R CB -0.207 30.165 30.300 0.120 0.000 0.856 660 R HN 0.291 nan 8.270 nan 0.000 0.436 661 I N 0.965 121.658 120.570 0.205 0.000 2.202 661 I HA -0.231 3.940 4.170 0.001 0.000 0.242 661 I C 2.305 178.604 176.117 0.302 0.000 1.091 661 I CA 1.315 62.752 61.300 0.228 0.000 1.368 661 I CB -0.822 37.315 38.000 0.228 0.000 1.058 661 I HN 0.096 nan 8.210 nan 0.000 0.410 662 I N 0.881 121.626 120.570 0.292 0.000 2.361 662 I HA -0.209 3.962 4.170 0.001 0.000 0.251 662 I C 2.432 178.852 176.117 0.505 0.000 1.133 662 I CA 1.167 62.671 61.300 0.340 0.000 1.413 662 I CB -1.232 36.858 38.000 0.149 0.000 1.073 662 I HN 0.350 nan 8.210 nan 0.000 0.424 663 E N 1.115 121.628 120.200 0.521 0.000 2.072 663 E HA -0.149 4.202 4.350 0.001 0.000 0.191 663 E C 2.376 179.148 176.600 0.288 0.000 0.985 663 E CA 1.350 57.999 56.400 0.416 0.000 0.801 663 E CB -0.088 29.770 29.700 0.263 0.000 0.750 663 E HN 0.477 nan 8.360 nan 0.000 0.452 664 A N 1.196 124.184 122.820 0.280 0.000 1.898 664 A HA -0.182 4.139 4.320 0.001 0.000 0.216 664 A C 1.994 179.749 177.584 0.285 0.000 1.181 664 A CA 1.105 53.294 52.037 0.253 0.000 0.620 664 A CB -0.719 18.436 19.000 0.258 0.000 0.819 664 A HN 0.345 nan 8.150 nan 0.000 0.442 665 F N 1.622 121.691 119.950 0.199 0.000 2.095 665 F HA -0.168 4.359 4.527 0.000 0.000 0.298 665 F C 2.455 178.334 175.800 0.131 0.000 1.104 665 F CA 1.913 59.999 58.000 0.142 0.000 1.232 665 F CB -0.634 38.390 39.000 0.041 0.000 0.987 665 F HN 0.189 nan 8.300 nan 0.000 0.475 666 S N -0.060 115.579 115.700 -0.101 0.000 2.370 666 S HA -0.202 4.269 4.470 0.001 0.000 0.226 666 S C 2.193 176.761 174.600 -0.055 0.000 1.033 666 S CA 1.514 59.617 58.200 -0.161 0.000 1.011 666 S CB -0.646 62.650 63.200 0.160 0.000 0.852 666 S HN 0.473 nan 8.310 nan 0.000 0.457 667 S N 1.617 117.339 115.700 0.037 0.000 2.368 667 S HA -0.009 4.461 4.470 0.001 0.000 0.224 667 S C 2.290 176.909 174.600 0.031 0.000 1.029 667 S CA 0.948 59.177 58.200 0.049 0.000 0.988 667 S CB -0.518 62.727 63.200 0.075 0.000 0.838 667 S HN 0.609 nan 8.310 nan 0.000 0.462 668 A N 0.601 123.457 122.820 0.060 0.000 1.902 668 A HA -0.118 4.203 4.320 0.001 0.000 0.217 668 A C 1.942 179.582 177.584 0.094 0.000 1.181 668 A CA 1.591 53.703 52.037 0.125 0.000 0.623 668 A CB -1.002 18.174 19.000 0.293 0.000 0.818 668 A HN 0.586 nan 8.150 nan 0.000 0.443 669 Y N 0.313 120.489 120.300 -0.207 0.000 2.128 669 Y HA -0.324 4.226 4.550 0.001 0.000 0.284 669 Y C 2.579 178.386 175.900 -0.156 0.000 1.154 669 Y CA 1.839 59.767 58.100 -0.287 0.000 1.149 669 Y CB -0.793 37.187 38.460 -0.801 0.000 0.976 669 Y HN 0.378 nan 8.280 nan 0.000 0.505 670 C N 0.478 119.702 119.300 -0.126 0.000 2.429 670 C HA -0.149 4.311 4.460 0.001 0.000 0.277 670 C C 2.658 177.426 174.990 -0.370 0.000 1.262 670 C CA 1.282 60.148 59.018 -0.253 0.000 1.733 670 C CB -1.024 26.710 27.740 -0.010 0.000 2.010 670 C HN 0.596 nan 8.230 nan 0.000 0.483 671 E N 1.365 121.452 120.200 -0.187 0.000 2.153 671 E HA -0.145 4.206 4.350 0.001 0.000 0.194 671 E C 1.635 178.130 176.600 -0.175 0.000 0.988 671 E CA 1.120 57.434 56.400 -0.143 0.000 0.811 671 E CB -0.602 29.068 29.700 -0.050 0.000 0.746 671 E HN 0.695 nan 8.360 nan 0.000 0.466 672 N N 0.010 118.596 118.700 -0.190 0.000 2.512 672 N HA -0.076 4.665 4.740 0.001 0.000 0.183 672 N C 0.112 175.481 175.510 -0.235 0.000 1.073 672 N CA 0.102 53.055 53.050 -0.162 0.000 0.911 672 N CB 0.272 38.719 38.487 -0.066 0.000 0.964 672 N HN 0.140 nan 8.380 nan 0.000 0.447 673 Q N 0.596 120.153 119.800 -0.405 0.000 2.205 673 Q HA 0.148 4.489 4.340 0.001 0.000 0.249 673 Q C -0.814 175.008 176.000 -0.296 0.000 0.948 673 Q CA -0.189 55.384 55.803 -0.384 0.000 0.895 673 Q CB 1.073 29.445 28.738 -0.609 0.000 1.249 673 Q HN -0.036 nan 8.270 nan 0.000 0.458 674 D N 1.515 121.858 120.400 -0.096 0.000 2.518 674 D HA 0.087 4.728 4.640 0.001 0.000 0.230 674 D C -0.944 175.444 176.300 0.146 0.000 1.138 674 D CA -0.480 53.519 54.000 -0.002 0.000 0.964 674 D CB -0.116 40.702 40.800 0.030 0.000 1.011 674 D HN 0.225 nan 8.370 nan 0.000 0.517 675 Y N 1.939 122.245 120.300 0.009 0.000 2.644 675 Y HA 0.123 4.674 4.550 0.001 0.000 0.354 675 Y C 0.628 176.540 175.900 0.019 0.000 1.166 675 Y CA -0.843 57.268 58.100 0.018 0.000 1.591 675 Y CB -0.246 38.223 38.460 0.014 0.000 1.346 675 Y HN 0.267 nan 8.280 nan 0.000 0.497 676 D N 6.290 126.794 120.400 0.173 0.000 2.411 676 D HA 0.146 4.786 4.640 0.001 0.000 0.225 676 D C -1.563 174.773 176.300 0.060 0.000 1.156 676 D CA -2.454 51.604 54.000 0.096 0.000 0.874 676 D CB 1.289 42.136 40.800 0.078 0.000 1.034 676 D HN 0.186 nan 8.370 nan 0.000 0.502 677 P HA -0.227 nan 4.420 nan 0.000 0.218 677 P C 1.177 178.480 177.300 0.005 0.000 1.146 677 P CA 1.001 64.103 63.100 0.003 0.000 0.820 677 P CB 0.111 31.815 31.700 0.006 0.000 0.778 678 S N -0.707 115.005 115.700 0.019 0.000 2.474 678 S HA -0.068 4.403 4.470 0.001 0.000 0.235 678 S C 1.779 176.392 174.600 0.022 0.000 0.997 678 S CA 0.636 58.847 58.200 0.018 0.000 0.949 678 S CB -0.709 62.504 63.200 0.022 0.000 0.766 678 S HN 0.105 nan 8.310 nan 0.000 0.517 679 K N 0.929 121.347 120.400 0.029 0.000 2.365 679 K HA 0.300 4.621 4.320 0.001 0.000 0.197 679 K C 0.598 177.221 176.600 0.039 0.000 1.042 679 K CA -0.100 56.211 56.287 0.040 0.000 0.987 679 K CB -0.377 32.158 32.500 0.059 0.000 0.779 679 K HN 0.502 nan 8.250 nan 0.000 0.484 680 I N 2.125 122.702 120.570 0.012 0.000 2.821 680 I HA -0.151 4.019 4.170 0.001 0.000 0.294 680 I C 0.612 176.747 176.117 0.030 0.000 1.210 680 I CA 0.611 61.910 61.300 -0.000 0.000 1.430 680 I CB 0.122 38.096 38.000 -0.044 0.000 1.356 680 I HN -0.037 nan 8.210 nan 0.000 0.563 681 S N 3.834 119.573 115.700 0.065 0.000 2.550 681 S HA 0.261 4.732 4.470 0.001 0.000 0.270 681 S C -0.055 174.631 174.600 0.143 0.000 1.145 681 S CA -0.811 57.445 58.200 0.093 0.000 0.852 681 S CB 1.524 64.787 63.200 0.106 0.000 1.119 681 S HN 0.728 nan 8.310 nan 0.000 0.465 682 D N 1.502 121.984 120.400 0.137 0.000 2.349 682 D HA 0.114 4.754 4.640 0.001 0.000 0.214 682 D C 0.390 176.855 176.300 0.275 0.000 1.063 682 D CA 0.087 54.194 54.000 0.179 0.000 0.847 682 D CB -0.344 40.525 40.800 0.116 0.000 0.933 682 D HN 0.515 nan 8.370 nan 0.000 0.513 683 N N -0.313 118.537 118.700 0.250 0.000 2.390 683 N HA 0.195 4.936 4.740 0.001 0.000 0.259 683 N C -0.544 175.043 175.510 0.128 0.000 1.395 683 N CA -0.479 52.713 53.050 0.237 0.000 0.852 683 N CB 0.092 38.670 38.487 0.151 0.000 1.371 683 N HN 0.121 nan 8.380 nan 0.000 0.491 684 A N 0.844 123.734 122.820 0.117 0.000 3.078 684 A HA 0.258 4.578 4.320 0.001 0.000 0.279 684 A C 0.084 177.425 177.584 -0.405 0.000 1.594 684 A CA -0.460 51.547 52.037 -0.050 0.000 1.301 684 A CB -0.196 18.819 19.000 0.024 0.000 1.162 684 A HN 0.189 nan 8.150 nan 0.000 0.585 685 E N 1.797 121.708 120.200 -0.482 0.000 2.652 685 E HA -0.064 4.287 4.350 0.001 0.000 0.255 685 E C -0.088 175.874 176.600 -1.064 0.000 0.952 685 E CA 0.620 56.477 56.400 -0.905 0.000 0.947 685 E CB 0.060 29.586 29.700 -0.290 0.000 0.912 685 E HN 0.625 nan 8.360 nan 0.000 0.489 686 D N 0.926 120.165 120.400 -1.934 0.000 3.079 686 D HA -0.176 4.465 4.640 0.001 0.000 0.214 686 D C -0.354 175.539 176.300 -0.678 0.000 1.145 686 D CA 1.083 54.388 54.000 -1.159 0.000 0.958 686 D CB -0.556 39.994 40.800 -0.417 0.000 1.117 686 D HN 0.471 nan 8.370 nan 0.000 0.416 687 D N 0.628 120.622 120.400 -0.675 0.000 2.467 687 D HA 0.176 4.817 4.640 0.001 0.000 0.220 687 D C 1.294 177.734 176.300 0.233 0.000 1.103 687 D CA -0.591 53.340 54.000 -0.116 0.000 0.886 687 D CB 0.547 41.304 40.800 -0.072 0.000 1.025 687 D HN -0.035 nan 8.370 nan 0.000 0.514 688 I N 3.432 124.202 120.570 0.334 0.000 2.315 688 I HA -0.262 3.908 4.170 0.001 0.000 0.251 688 I C 2.053 178.398 176.117 0.381 0.000 1.125 688 I CA 1.636 63.231 61.300 0.493 0.000 1.392 688 I CB -0.193 38.039 38.000 0.386 0.000 1.065 688 I HN 0.374 nan 8.210 nan 0.000 0.424 689 S N -1.512 114.344 115.700 0.260 0.000 2.555 689 S HA -0.093 4.377 4.470 0.001 0.000 0.230 689 S C 1.731 176.443 174.600 0.187 0.000 0.978 689 S CA 0.942 59.270 58.200 0.213 0.000 0.934 689 S CB -1.302 61.987 63.200 0.149 0.000 0.766 689 S HN 0.654 nan 8.310 nan 0.000 0.533 690 T N -1.202 113.485 114.554 0.222 0.000 3.086 690 T HA 0.396 4.747 4.350 0.001 0.000 0.250 690 T C 0.158 174.942 174.700 0.140 0.000 1.074 690 T CA -0.318 61.888 62.100 0.175 0.000 0.988 690 T CB -0.033 68.957 68.868 0.202 0.000 0.988 690 T HN 0.163 nan 8.240 nan 0.000 0.530 691 V N 1.915 121.905 119.914 0.126 0.000 2.407 691 V HA 0.449 4.570 4.120 0.001 0.000 0.291 691 V C -0.727 175.265 176.094 -0.170 0.000 1.018 691 V CA -0.746 61.510 62.300 -0.073 0.000 0.842 691 V CB 1.485 33.160 31.823 -0.247 0.000 0.996 691 V HN 0.377 nan 8.190 nan 0.000 0.426 692 Q N 5.823 125.400 119.800 -0.371 0.000 2.965 692 Q HA 0.290 4.631 4.340 0.001 0.000 0.288 692 Q C -2.629 173.013 176.000 -0.597 0.000 0.974 692 Q CA -1.585 53.700 55.803 -0.864 0.000 0.849 692 Q CB 1.881 29.854 28.738 -1.274 0.000 1.280 692 Q HN 0.531 nan 8.270 nan 0.000 0.441 693 P HA -0.050 nan 4.420 nan 0.000 0.271 693 P C -0.629 176.745 177.300 0.124 0.000 1.216 693 P CA -0.052 63.019 63.100 -0.049 0.000 0.771 693 P CB 0.931 32.714 31.700 0.139 0.000 0.864 694 D N 2.095 122.522 120.400 0.046 0.000 2.414 694 D HA 0.152 4.793 4.640 0.001 0.000 0.251 694 D C 1.490 177.868 176.300 0.131 0.000 1.252 694 D CA -0.558 53.517 54.000 0.125 0.000 0.999 694 D CB -0.206 40.618 40.800 0.040 0.000 1.093 694 D HN 0.292 nan 8.370 nan 0.000 0.515 695 A N 0.089 122.979 122.820 0.117 0.000 1.917 695 A HA -0.242 4.079 4.320 0.001 0.000 0.219 695 A C 1.710 179.359 177.584 0.109 0.000 1.182 695 A CA 1.946 54.047 52.037 0.108 0.000 0.633 695 A CB -0.791 18.255 19.000 0.077 0.000 0.819 695 A HN 0.616 nan 8.150 nan 0.000 0.448 696 D N -0.317 120.111 120.400 0.046 0.000 2.178 696 D HA -0.060 4.581 4.640 0.001 0.000 0.202 696 D C 2.221 178.575 176.300 0.089 0.000 0.974 696 D CA 1.468 55.480 54.000 0.020 0.000 0.841 696 D CB -0.252 40.510 40.800 -0.062 0.000 0.953 696 D HN 0.405 nan 8.370 nan 0.000 0.478 697 S N -0.035 115.697 115.700 0.054 0.000 2.387 697 S HA -0.062 4.409 4.470 0.001 0.000 0.226 697 S C 2.304 177.038 174.600 0.224 0.000 1.026 697 S CA 0.287 58.541 58.200 0.089 0.000 0.972 697 S CB 0.009 63.190 63.200 -0.030 0.000 0.814 697 S HN 0.078 nan 8.310 nan 0.000 0.477 698 V N 1.362 121.388 119.914 0.188 0.000 2.427 698 V HA -0.128 3.993 4.120 0.001 0.000 0.248 698 V C 1.828 178.028 176.094 0.178 0.000 1.051 698 V CA 1.541 63.917 62.300 0.127 0.000 1.048 698 V CB -0.693 31.137 31.823 0.012 0.000 0.666 698 V HN 0.505 nan 8.190 nan 0.000 0.456 699 F N 0.723 120.724 119.950 0.085 0.000 2.102 699 F HA -0.191 4.337 4.527 0.001 0.000 0.298 699 F C 2.107 177.979 175.800 0.119 0.000 1.105 699 F CA 1.843 59.918 58.000 0.125 0.000 1.239 699 F CB -0.191 38.843 39.000 0.056 0.000 0.991 699 F HN 0.055 nan 8.300 nan 0.000 0.474 700 I N -0.295 120.452 120.570 0.295 0.000 2.226 700 I HA -0.268 3.903 4.170 0.001 0.000 0.245 700 I C 2.322 178.500 176.117 0.101 0.000 1.100 700 I CA 1.063 62.456 61.300 0.155 0.000 1.374 700 I CB -0.568 37.527 38.000 0.158 0.000 1.057 700 I HN 0.244 nan 8.210 nan 0.000 0.413 701 L N 0.333 121.622 121.223 0.110 0.000 2.083 701 L HA -0.171 4.170 4.340 0.001 0.000 0.209 701 L C 2.579 179.458 176.870 0.016 0.000 1.083 701 L CA 1.783 56.628 54.840 0.008 0.000 0.752 701 L CB -0.523 41.471 42.059 -0.108 0.000 0.899 701 L HN 0.073 nan 8.230 nan 0.000 0.433 702 S N -1.404 114.317 115.700 0.035 0.000 2.370 702 S HA -0.208 4.262 4.470 0.001 0.000 0.226 702 S C 1.849 176.429 174.600 -0.033 0.000 1.033 702 S CA 1.502 59.697 58.200 -0.008 0.000 1.011 702 S CB -0.560 62.664 63.200 0.040 0.000 0.852 702 S HN 0.483 nan 8.310 nan 0.000 0.457 703 Y N 2.258 122.431 120.300 -0.212 0.000 2.181 703 Y HA -0.169 4.381 4.550 0.001 0.000 0.288 703 Y C 3.052 178.909 175.900 -0.073 0.000 1.146 703 Y CA 1.055 59.048 58.100 -0.178 0.000 1.164 703 Y CB -0.897 37.446 38.460 -0.195 0.000 0.982 703 Y HN 0.396 nan 8.280 nan 0.000 0.515 704 S N -0.350 115.434 115.700 0.141 0.000 2.399 704 S HA -0.191 4.279 4.470 0.001 0.000 0.231 704 S C 1.986 176.692 174.600 0.177 0.000 1.022 704 S CA 1.464 59.772 58.200 0.179 0.000 0.983 704 S CB -0.931 62.367 63.200 0.163 0.000 0.803 704 S HN 0.460 nan 8.310 nan 0.000 0.480 705 I N 1.111 121.718 120.570 0.061 0.000 2.286 705 I HA -0.075 4.096 4.170 0.001 0.000 0.245 705 I C 2.378 178.428 176.117 -0.111 0.000 1.104 705 I CA 1.201 62.471 61.300 -0.049 0.000 1.397 705 I CB -0.302 37.641 38.000 -0.096 0.000 1.072 705 I HN 0.289 nan 8.210 nan 0.000 0.417 706 I N -0.006 120.485 120.570 -0.132 0.000 2.226 706 I HA -0.318 3.852 4.170 0.001 0.000 0.245 706 I C 2.625 178.675 176.117 -0.112 0.000 1.100 706 I CA 1.122 62.324 61.300 -0.163 0.000 1.374 706 I CB -0.379 37.477 38.000 -0.240 0.000 1.057 706 I HN 0.342 nan 8.210 nan 0.000 0.413 707 M N 0.850 120.412 119.600 -0.065 0.000 2.086 707 M HA -0.219 4.261 4.480 0.001 0.000 0.261 707 M C 2.341 178.621 176.300 -0.034 0.000 1.067 707 M CA 2.093 57.381 55.300 -0.021 0.000 1.116 707 M CB -0.680 31.947 32.600 0.046 0.000 1.348 707 M HN 0.262 nan 8.290 nan 0.000 0.407 708 L N 1.484 122.671 121.223 -0.060 0.000 2.046 708 L HA -0.190 4.151 4.340 0.001 0.000 0.208 708 L C 2.035 178.786 176.870 -0.198 0.000 1.077 708 L CA 2.254 56.994 54.840 -0.167 0.000 0.747 708 L CB -1.175 40.647 42.059 -0.395 0.000 0.896 708 L HN 0.451 nan 8.230 nan 0.000 0.432 709 N N -1.452 117.154 118.700 -0.156 0.000 2.104 709 N HA -0.197 4.544 4.740 0.001 0.000 0.190 709 N C 1.645 177.140 175.510 -0.025 0.000 1.024 709 N CA 2.078 55.079 53.050 -0.081 0.000 0.853 709 N CB -0.197 38.235 38.487 -0.091 0.000 1.008 709 N HN 0.417 nan 8.380 nan 0.000 0.424 710 T N -0.091 114.431 114.554 -0.054 0.000 2.737 710 T HA -0.137 4.214 4.350 0.001 0.000 0.265 710 T C 1.398 176.081 174.700 -0.029 0.000 1.038 710 T CA 1.251 63.333 62.100 -0.029 0.000 1.144 710 T CB -0.533 68.315 68.868 -0.033 0.000 0.866 710 T HN 0.366 nan 8.240 nan 0.000 0.434 711 D N 1.261 121.634 120.400 -0.045 0.000 2.092 711 D HA -0.088 4.553 4.640 0.001 0.000 0.193 711 D C 2.081 178.337 176.300 -0.074 0.000 0.994 711 D CA 1.002 54.996 54.000 -0.009 0.000 0.828 711 D CB -0.167 40.639 40.800 0.009 0.000 0.963 711 D HN 0.309 nan 8.370 nan 0.000 0.450 712 L N -0.375 120.654 121.223 -0.323 0.000 2.362 712 L HA -0.106 4.235 4.340 0.001 0.000 0.219 712 L C 1.432 177.691 176.870 -1.019 0.000 1.134 712 L CA 0.814 55.190 54.840 -0.773 0.000 0.807 712 L CB -0.300 41.255 42.059 -0.840 0.000 0.927 712 L HN 0.189 nan 8.230 nan 0.000 0.447 713 H N -1.431 117.477 119.070 -0.269 0.000 2.512 713 H HA 0.216 4.773 4.556 0.001 0.000 0.276 713 H C -0.152 175.137 175.328 -0.065 0.000 1.126 713 H CA -0.205 55.734 56.048 -0.182 0.000 1.060 713 H CB 0.255 29.923 29.762 -0.156 0.000 1.646 713 H HN 0.112 nan 8.280 nan 0.000 0.571 714 N N 3.074 121.811 118.700 0.061 0.000 2.485 714 N HA 0.081 4.821 4.740 0.001 0.000 0.243 714 N C -1.596 174.012 175.510 0.164 0.000 0.987 714 N CA -2.117 50.991 53.050 0.098 0.000 0.940 714 N CB 1.808 40.340 38.487 0.076 0.000 1.122 714 N HN 0.029 nan 8.380 nan 0.000 0.509 715 P HA -0.140 nan 4.420 nan 0.000 0.225 715 P C 0.430 177.756 177.300 0.043 0.000 1.148 715 P CA 1.169 64.325 63.100 0.092 0.000 0.779 715 P CB 0.516 32.249 31.700 0.055 0.000 0.780 716 Q N -0.419 119.400 119.800 0.032 0.000 2.435 716 Q HA 0.054 4.395 4.340 0.001 0.000 0.207 716 Q C 0.470 176.455 176.000 -0.025 0.000 0.956 716 Q CA 0.272 56.076 55.803 0.003 0.000 0.917 716 Q CB 0.039 28.781 28.738 0.006 0.000 0.997 716 Q HN 0.146 nan 8.270 nan 0.000 0.497 717 V N 2.440 122.334 119.914 -0.034 0.000 2.405 717 V HA -0.027 4.094 4.120 0.001 0.000 0.264 717 V C 1.109 177.050 176.094 -0.254 0.000 1.048 717 V CA 0.013 62.249 62.300 -0.108 0.000 0.966 717 V CB 0.969 32.764 31.823 -0.046 0.000 1.015 717 V HN 0.136 nan 8.190 nan 0.000 0.477 718 K N 4.411 124.714 120.400 -0.163 0.000 1.991 718 K HA -0.107 4.214 4.320 0.001 0.000 0.212 718 K C 0.708 177.178 176.600 -0.217 0.000 1.049 718 K CA 1.711 57.905 56.287 -0.155 0.000 0.932 718 K CB 0.187 32.637 32.500 -0.083 0.000 0.717 718 K HN 0.629 nan 8.250 nan 0.000 0.441 719 E N 1.114 121.209 120.200 -0.176 0.000 2.149 719 E HA 0.121 4.472 4.350 0.001 0.000 0.255 719 E C -1.055 175.484 176.600 -0.101 0.000 0.888 719 E CA -0.374 55.947 56.400 -0.131 0.000 0.742 719 E CB 0.853 30.528 29.700 -0.042 0.000 1.164 719 E HN 0.373 nan 8.360 nan 0.000 0.422 720 H N 1.301 120.375 119.070 0.007 0.000 2.948 720 H HA 0.025 4.581 4.556 0.001 0.000 0.351 720 H C 0.930 176.287 175.328 0.048 0.000 1.079 720 H CA 0.059 56.107 56.048 0.001 0.000 1.407 720 H CB 0.724 30.465 29.762 -0.036 0.000 1.373 720 H HN 0.379 nan 8.280 nan 0.000 0.605 721 M N 3.111 122.827 119.600 0.193 0.000 2.290 721 M HA -0.051 4.430 4.480 0.001 0.000 0.356 721 M C 0.087 176.552 176.300 0.275 0.000 1.448 721 M CA 0.068 55.479 55.300 0.185 0.000 0.993 721 M CB 0.230 32.933 32.600 0.173 0.000 1.934 721 M HN 0.743 nan 8.290 nan 0.000 0.461 722 S N 4.769 120.587 115.700 0.195 0.000 2.614 722 S HA 0.139 4.610 4.470 0.001 0.000 0.265 722 S C 0.575 175.202 174.600 0.045 0.000 1.303 722 S CA -0.714 57.582 58.200 0.160 0.000 1.000 722 S CB 0.638 63.893 63.200 0.091 0.000 0.935 722 S HN 0.794 nan 8.310 nan 0.000 0.551 723 F N 1.482 121.196 119.950 -0.393 0.000 2.186 723 F HA 0.026 4.554 4.527 0.001 0.000 0.299 723 F C 1.985 177.701 175.800 -0.142 0.000 1.090 723 F CA 1.743 59.356 58.000 -0.646 0.000 1.307 723 F CB -0.612 37.942 39.000 -0.744 0.000 1.019 723 F HN 0.659 nan 8.300 nan 0.000 0.489 724 E N 0.582 120.696 120.200 -0.144 0.000 2.085 724 E HA -0.194 4.156 4.350 0.001 0.000 0.194 724 E C 1.908 178.404 176.600 -0.173 0.000 0.994 724 E CA 1.709 58.023 56.400 -0.144 0.000 0.801 724 E CB -0.500 29.204 29.700 0.006 0.000 0.743 724 E HN 0.433 nan 8.360 nan 0.000 0.453 725 D N -0.981 119.369 120.400 -0.085 0.000 2.137 725 D HA -0.123 4.518 4.640 0.001 0.000 0.202 725 D C 1.790 178.058 176.300 -0.054 0.000 0.970 725 D CA 0.653 54.628 54.000 -0.042 0.000 0.837 725 D CB -0.365 40.450 40.800 0.025 0.000 0.981 725 D HN 0.191 nan 8.370 nan 0.000 0.475 726 Y N 2.318 122.521 120.300 -0.161 0.000 2.128 726 Y HA -0.267 4.284 4.550 0.001 0.000 0.284 726 Y C 2.468 178.226 175.900 -0.237 0.000 1.154 726 Y CA 2.195 60.214 58.100 -0.134 0.000 1.149 726 Y CB -0.518 37.931 38.460 -0.019 0.000 0.976 726 Y HN -0.007 nan 8.280 nan 0.000 0.505 727 S N -0.720 114.609 115.700 -0.618 0.000 2.387 727 S HA -0.041 4.430 4.470 0.001 0.000 0.226 727 S C 2.357 176.749 174.600 -0.347 0.000 1.026 727 S CA 0.790 58.612 58.200 -0.629 0.000 0.972 727 S CB -1.406 61.276 63.200 -0.863 0.000 0.814 727 S HN 0.544 nan 8.310 nan 0.000 0.477 728 G N 2.701 111.343 108.800 -0.264 0.000 2.446 728 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 728 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 728 G C 1.429 176.257 174.900 -0.120 0.000 1.168 728 G CA 0.946 45.961 45.100 -0.142 0.000 0.771 728 G HN 0.548 nan 8.290 nan 0.000 0.551 729 N N 0.288 118.906 118.700 -0.137 0.000 2.453 729 N HA 0.008 4.748 4.740 0.001 0.000 0.183 729 N C 1.842 177.286 175.510 -0.109 0.000 1.041 729 N CA 0.410 53.400 53.050 -0.100 0.000 0.900 729 N CB -0.115 38.325 38.487 -0.078 0.000 0.961 729 N HN 0.302 nan 8.380 nan 0.000 0.443 730 L N 0.288 121.409 121.223 -0.171 0.000 2.592 730 L HA 0.105 4.445 4.340 0.001 0.000 0.227 730 L C 0.324 177.185 176.870 -0.015 0.000 1.127 730 L CA 0.015 54.794 54.840 -0.101 0.000 0.884 730 L CB 0.054 41.996 42.059 -0.194 0.000 1.065 730 L HN -0.092 nan 8.230 nan 0.000 0.457 731 K N 0.458 120.833 120.400 -0.042 0.000 2.484 731 K HA 0.115 4.436 4.320 0.001 0.000 0.280 731 K C 1.223 177.808 176.600 -0.025 0.000 1.013 731 K CA 0.843 57.115 56.287 -0.025 0.000 1.029 731 K CB 0.252 32.736 32.500 -0.027 0.000 0.902 731 K HN 0.240 nan 8.250 nan 0.000 0.481 732 G N 2.027 110.801 108.800 -0.044 0.000 2.155 732 G HA2 -0.310 3.651 3.960 0.001 0.000 0.257 732 G HA3 -0.310 3.651 3.960 0.001 0.000 0.257 732 G C 0.687 175.533 174.900 -0.091 0.000 0.983 732 G CA 0.281 45.352 45.100 -0.049 0.000 0.676 732 G HN 0.699 nan 8.290 nan 0.000 0.528 733 C N -0.350 118.883 119.300 -0.113 0.000 2.791 733 C HA 0.474 4.935 4.460 0.001 0.000 0.270 733 C C 1.664 176.439 174.990 -0.358 0.000 1.257 733 C CA 0.110 59.060 59.018 -0.113 0.000 1.699 733 C CB -0.932 26.861 27.740 0.088 0.000 1.904 733 C HN 0.771 nan 8.230 nan 0.000 0.603 734 C N 3.835 122.709 119.300 -0.709 0.000 2.184 734 C HA 0.365 4.826 4.460 0.001 0.000 0.328 734 C C 0.108 174.766 174.990 -0.554 0.000 1.081 734 C CA -0.634 57.748 59.018 -1.059 0.000 1.533 734 C CB -2.059 24.639 27.740 -1.736 0.000 1.905 734 C HN 0.721 nan 8.230 nan 0.000 0.439 735 N N 5.259 123.695 118.700 -0.440 0.000 2.725 735 N HA -0.171 4.570 4.740 0.001 0.000 0.251 735 N C 0.352 175.713 175.510 -0.248 0.000 1.031 735 N CA 1.488 54.332 53.050 -0.343 0.000 0.720 735 N CB -1.512 36.838 38.487 -0.228 0.000 0.930 735 N HN 0.985 nan 8.380 nan 0.000 0.543 736 H N -3.643 115.339 119.070 -0.146 0.000 3.211 736 H HA -0.178 4.379 4.556 0.001 0.000 0.240 736 H C 0.422 175.678 175.328 -0.120 0.000 1.148 736 H CA 1.806 57.788 56.048 -0.111 0.000 1.160 736 H CB -1.019 28.694 29.762 -0.080 0.000 1.232 736 H HN 0.585 nan 8.280 nan 0.000 0.321 737 K N 0.356 120.688 120.400 -0.113 0.000 2.261 737 K HA 0.343 4.663 4.320 0.001 0.000 0.242 737 K C -0.207 176.278 176.600 -0.192 0.000 1.083 737 K CA -0.929 55.288 56.287 -0.116 0.000 0.880 737 K CB 1.371 33.801 32.500 -0.116 0.000 1.353 737 K HN -0.137 nan 8.250 nan 0.000 0.486 738 D N 0.452 120.769 120.400 -0.139 0.000 2.253 738 D HA 0.245 4.886 4.640 0.001 0.000 0.249 738 D C -0.422 175.770 176.300 -0.180 0.000 1.049 738 D CA -0.099 53.830 54.000 -0.118 0.000 0.929 738 D CB 0.484 41.278 40.800 -0.010 0.000 1.176 738 D HN 0.130 nan 8.370 nan 0.000 0.437 739 F N 0.855 120.754 119.950 -0.085 0.000 2.418 739 F HA 0.238 4.765 4.527 0.001 0.000 0.341 739 F C -1.476 174.286 175.800 -0.064 0.000 1.120 739 F CA -1.568 56.356 58.000 -0.126 0.000 1.232 739 F CB 0.228 39.160 39.000 -0.114 0.000 1.175 739 F HN 0.009 nan 8.300 nan 0.000 0.569 740 P HA -0.038 nan 4.420 nan 0.000 0.269 740 P C 0.622 178.015 177.300 0.154 0.000 1.209 740 P CA -0.000 63.172 63.100 0.121 0.000 0.776 740 P CB 0.361 32.102 31.700 0.068 0.000 0.876 741 F N 4.197 124.255 119.950 0.179 0.000 2.063 741 F HA -0.240 4.288 4.527 0.001 0.000 0.298 741 F C 1.959 177.892 175.800 0.222 0.000 1.109 741 F CA 1.626 59.771 58.000 0.243 0.000 1.212 741 F CB -0.812 38.323 39.000 0.225 0.000 0.973 741 F HN 0.529 nan 8.300 nan 0.000 0.480 742 W N -0.094 121.229 121.300 0.038 0.000 2.342 742 W HA -0.307 4.353 4.660 0.001 0.000 0.297 742 W C 2.012 178.486 176.519 -0.074 0.000 1.213 742 W CA 1.289 58.566 57.345 -0.112 0.000 1.251 742 W CB -1.923 27.615 29.460 0.129 0.000 1.136 742 W HN 0.302 nan 8.180 nan 0.000 0.526 743 Y N 1.707 121.332 120.300 -1.124 0.000 2.163 743 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 743 Y C 2.828 178.462 175.900 -0.443 0.000 1.136 743 Y CA 2.804 60.240 58.100 -1.107 0.000 1.147 743 Y CB -0.747 37.109 38.460 -1.006 0.000 0.987 743 Y HN -0.181 nan 8.280 nan 0.000 0.509 744 L N -0.378 120.784 121.223 -0.102 0.000 2.156 744 L HA -0.163 4.178 4.340 0.001 0.000 0.208 744 L C 2.038 179.017 176.870 0.182 0.000 1.095 744 L CA 1.660 56.558 54.840 0.097 0.000 0.770 744 L CB -0.593 41.591 42.059 0.209 0.000 0.914 744 L HN 0.245 nan 8.230 nan 0.000 0.439 745 D N 0.141 120.415 120.400 -0.210 0.000 2.097 745 D HA -0.199 4.442 4.640 0.001 0.000 0.195 745 D C 2.230 178.421 176.300 -0.183 0.000 0.989 745 D CA 1.180 54.873 54.000 -0.513 0.000 0.827 745 D CB 0.223 40.344 40.800 -1.130 0.000 0.966 745 D HN -0.079 nan 8.370 nan 0.000 0.456 746 R N -0.111 120.302 120.500 -0.144 0.000 2.092 746 R HA 0.010 4.351 4.340 0.001 0.000 0.231 746 R C 2.366 178.604 176.300 -0.102 0.000 1.119 746 R CA 0.505 56.565 56.100 -0.067 0.000 0.970 746 R CB -0.934 29.372 30.300 0.010 0.000 0.864 746 R HN 0.168 nan 8.270 nan 0.000 0.440 747 V N -0.066 119.752 119.914 -0.160 0.000 2.261 747 V HA -0.285 3.836 4.120 0.001 0.000 0.246 747 V C 1.889 177.924 176.094 -0.099 0.000 1.047 747 V CA 1.953 64.160 62.300 -0.155 0.000 1.015 747 V CB -0.620 31.110 31.823 -0.156 0.000 0.642 747 V HN 0.277 nan 8.190 nan 0.000 0.446 748 Y N 0.399 120.621 120.300 -0.130 0.000 2.097 748 Y HA -0.320 4.231 4.550 0.001 0.000 0.282 748 Y C 2.605 178.424 175.900 -0.135 0.000 1.152 748 Y CA 2.179 60.182 58.100 -0.161 0.000 1.136 748 Y CB -0.649 37.868 38.460 0.095 0.000 0.975 748 Y HN 0.269 nan 8.280 nan 0.000 0.498 749 C N -0.861 118.489 119.300 0.082 0.000 2.435 749 C HA -0.133 4.328 4.460 0.001 0.000 0.279 749 C C 3.144 178.083 174.990 -0.085 0.000 1.321 749 C CA 1.411 60.429 59.018 0.001 0.000 1.752 749 C CB -1.445 26.314 27.740 0.032 0.000 1.959 749 C HN 0.718 nan 8.230 nan 0.000 0.500 750 S N 0.735 116.379 115.700 -0.092 0.000 2.355 750 S HA -0.079 4.392 4.470 0.001 0.000 0.222 750 S C 1.795 176.325 174.600 -0.118 0.000 1.031 750 S CA 1.226 59.371 58.200 -0.092 0.000 0.993 750 S CB -0.215 62.932 63.200 -0.089 0.000 0.859 750 S HN 0.423 nan 8.310 nan 0.000 0.453 751 I N 2.113 122.576 120.570 -0.177 0.000 2.226 751 I HA -0.081 4.090 4.170 0.001 0.000 0.245 751 I C 2.652 178.697 176.117 -0.121 0.000 1.100 751 I CA 1.312 62.506 61.300 -0.176 0.000 1.374 751 I CB -1.436 36.391 38.000 -0.288 0.000 1.057 751 I HN 0.428 nan 8.210 nan 0.000 0.413 752 R N 1.021 121.338 120.500 -0.306 0.000 2.083 752 R HA -0.195 4.146 4.340 0.001 0.000 0.237 752 R C 1.594 177.839 176.300 -0.093 0.000 1.137 752 R CA 1.979 57.877 56.100 -0.337 0.000 0.951 752 R CB -0.057 29.997 30.300 -0.409 0.000 0.851 752 R HN 0.304 nan 8.270 nan 0.000 0.434 753 D N -0.178 120.184 120.400 -0.064 0.000 2.323 753 D HA -0.032 4.608 4.640 0.001 0.000 0.209 753 D C 0.154 176.444 176.300 -0.017 0.000 0.973 753 D CA 0.917 54.903 54.000 -0.022 0.000 0.874 753 D CB 0.293 41.073 40.800 -0.032 0.000 0.930 753 D HN 0.139 nan 8.370 nan 0.000 0.521 754 K N 1.180 121.559 120.400 -0.034 0.000 2.740 754 K HA 0.091 4.412 4.320 0.001 0.000 0.246 754 K C -0.876 175.617 176.600 -0.178 0.000 1.021 754 K CA -0.402 55.824 56.287 -0.103 0.000 1.021 754 K CB 1.385 33.834 32.500 -0.086 0.000 1.233 754 K HN -0.222 nan 8.250 nan 0.000 0.497 755 E N 4.131 124.073 120.200 -0.430 0.000 2.481 755 E HA -0.017 4.333 4.350 0.001 0.000 0.263 755 E C -0.464 175.958 176.600 -0.296 0.000 0.992 755 E CA 0.035 56.072 56.400 -0.604 0.000 0.938 755 E CB 0.592 29.693 29.700 -0.998 0.000 0.933 755 E HN 0.489 nan 8.360 nan 0.000 0.453 756 I N 5.225 125.663 120.570 -0.220 0.000 2.395 756 I HA 0.171 4.342 4.170 0.001 0.000 0.289 756 I C 0.311 176.322 176.117 -0.177 0.000 1.023 756 I CA -0.257 60.937 61.300 -0.177 0.000 1.350 756 I CB 0.828 38.727 38.000 -0.168 0.000 1.409 756 I HN 0.375 nan 8.210 nan 0.000 0.507 757 V N 3.976 123.796 119.914 -0.157 0.000 3.096 757 V HA 0.571 4.692 4.120 0.001 0.000 0.310 757 V C 0.339 176.361 176.094 -0.121 0.000 1.438 757 V CA -0.885 61.330 62.300 -0.141 0.000 1.042 757 V CB 1.565 33.304 31.823 -0.140 0.000 1.069 757 V HN 0.781 nan 8.190 nan 0.000 0.470 758 M N -1.423 118.116 119.600 -0.103 0.000 7.319 758 M HA -0.181 4.300 4.480 0.001 0.000 0.297 758 M C -0.722 175.535 176.300 -0.073 0.000 0.480 758 M CA 2.522 57.773 55.300 -0.082 0.000 1.311 758 M CB -3.810 28.747 32.600 -0.072 0.000 0.421 758 M HN 1.217 nan 8.290 nan 0.000 0.598 759 P HA 0.000 nan 4.420 nan 0.000 0.216 759 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 759 P CB 0.000 31.655 31.700 -0.075 0.000 0.726