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_B 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 3.959 3.960 -0.002 0.000 0.244 -9 G C 0.000 174.907 174.900 0.011 0.000 0.946 -9 G CA 0.000 45.108 45.100 0.013 0.000 0.502 -8 L N 1.016 122.247 121.223 0.013 0.000 2.513 -8 L HA 0.421 4.760 4.340 -0.002 0.000 0.222 -8 L C 0.692 177.568 176.870 0.009 0.000 1.096 -8 L CA 0.256 55.102 54.840 0.010 0.000 0.857 -8 L CB 0.805 42.871 42.059 0.012 0.000 1.026 -8 L HN 0.373 nan 8.230 nan 0.000 0.469 -7 V N -0.485 119.436 119.914 0.011 0.000 3.012 -7 V HA 0.458 4.577 4.120 -0.002 0.000 0.307 -7 V C -2.305 173.794 176.094 0.008 0.000 1.166 -7 V CA -1.711 60.593 62.300 0.008 0.000 0.974 -7 V CB 2.416 34.245 31.823 0.010 0.000 1.040 -7 V HN -0.097 nan 8.190 nan 0.000 0.428 -6 P HA 0.155 nan 4.420 nan 0.000 0.264 -6 P C 0.326 177.631 177.300 0.009 0.000 1.179 -6 P CA 0.053 63.151 63.100 -0.004 0.000 0.763 -6 P CB 0.409 32.095 31.700 -0.023 0.000 0.806 -5 R N 3.027 123.544 120.500 0.028 0.000 2.127 -5 R HA -0.097 4.241 4.340 -0.002 0.000 0.238 -5 R C 2.054 178.420 176.300 0.110 0.000 1.134 -5 R CA 2.139 58.282 56.100 0.072 0.000 0.975 -5 R CB -1.258 29.084 30.300 0.069 0.000 0.865 -5 R HN 0.675 nan 8.270 nan 0.000 0.447 -4 G N -1.310 107.489 108.800 -0.001 0.000 2.625 -4 G HA2 -0.146 3.813 3.960 -0.002 0.000 0.214 -4 G HA3 -0.146 3.813 3.960 -0.002 0.000 0.214 -4 G C 1.160 175.772 174.900 -0.479 0.000 1.132 -4 G CA 0.670 45.656 45.100 -0.191 0.000 0.782 -4 G HN 0.365 nan 8.290 nan 0.000 0.538 -3 S N -0.020 115.566 115.700 -0.190 0.000 2.453 -3 S HA 0.002 4.471 4.470 -0.002 0.000 0.231 -3 S C 0.798 175.367 174.600 -0.051 0.000 1.005 -3 S CA 0.174 58.289 58.200 -0.141 0.000 0.949 -3 S CB -0.313 62.865 63.200 -0.036 0.000 0.774 -3 S HN 0.742 nan 8.310 nan 0.000 0.510 -2 H N 0.019 119.100 119.070 0.019 0.000 2.677 -2 H HA -0.121 4.434 4.556 -0.002 0.000 0.321 -2 H C 0.056 175.410 175.328 0.043 0.000 1.171 -2 H CA -0.215 55.850 56.048 0.029 0.000 1.139 -2 H CB -1.431 28.349 29.762 0.029 0.000 1.515 -2 H HN 0.266 nan 8.280 nan 0.000 0.423 559 R N 1.378 121.968 120.500 0.150 0.000 2.073 559 R HA 0.159 4.498 4.340 -0.002 0.000 0.229 559 R C 1.941 178.436 176.300 0.326 0.000 1.120 559 R CA 1.202 57.446 56.100 0.239 0.000 0.967 559 R CB -0.385 30.022 30.300 0.179 0.000 0.862 559 R HN 0.361 nan 8.270 nan 0.000 0.436 560 K N -0.277 120.256 120.400 0.221 0.000 2.057 560 K HA -0.068 4.250 4.320 -0.002 0.000 0.207 560 K C 2.108 178.832 176.600 0.207 0.000 1.049 560 K CA 1.804 58.205 56.287 0.190 0.000 0.931 560 K CB -0.180 32.394 32.500 0.123 0.000 0.714 560 K HN 0.103 nan 8.250 nan 0.000 0.440 561 T N 1.459 116.114 114.554 0.168 0.000 2.708 561 T HA -0.152 4.196 4.350 -0.002 0.000 0.266 561 T C 1.615 176.413 174.700 0.162 0.000 1.037 561 T CA 1.507 63.689 62.100 0.136 0.000 1.146 561 T CB -0.199 68.731 68.868 0.103 0.000 0.865 561 T HN 0.333 nan 8.240 nan 0.000 0.435 562 E N 0.164 120.501 120.200 0.228 0.000 2.110 562 E HA -0.109 4.239 4.350 -0.002 0.000 0.193 562 E C 1.883 178.663 176.600 0.301 0.000 0.988 562 E CA 0.910 57.481 56.400 0.285 0.000 0.804 562 E CB -0.284 29.633 29.700 0.361 0.000 0.745 562 E HN 0.428 nan 8.360 nan 0.000 0.458 563 F N 2.087 122.088 119.950 0.085 0.000 2.075 563 F HA -0.173 4.352 4.527 -0.003 0.000 0.297 563 F C 2.205 177.896 175.800 -0.181 0.000 1.113 563 F CA 1.639 59.407 58.000 -0.385 0.000 1.218 563 F CB -0.230 38.495 39.000 -0.458 0.000 0.984 563 F HN -0.034 nan 8.300 nan 0.000 0.472 564 I N -1.836 118.729 120.570 -0.009 0.000 2.493 564 I HA -0.163 4.005 4.170 -0.002 0.000 0.254 564 I C 1.807 177.873 176.117 -0.084 0.000 1.160 564 I CA 1.540 62.795 61.300 -0.075 0.000 1.445 564 I CB -0.870 37.157 38.000 0.044 0.000 1.086 564 I HN 0.212 nan 8.210 nan 0.000 0.433 565 E N 0.975 121.159 120.200 -0.027 0.000 2.072 565 E HA -0.144 4.204 4.350 -0.002 0.000 0.191 565 E C 2.365 178.944 176.600 -0.036 0.000 0.985 565 E CA 1.734 58.130 56.400 -0.007 0.000 0.801 565 E CB -0.175 29.546 29.700 0.036 0.000 0.750 565 E HN 0.602 nan 8.360 nan 0.000 0.452 566 C N 0.659 119.913 119.300 -0.077 0.000 2.446 566 C HA -0.102 4.357 4.460 -0.002 0.000 0.277 566 C C 3.128 178.042 174.990 -0.126 0.000 1.275 566 C CA 1.538 60.505 59.018 -0.086 0.000 1.727 566 C CB -1.093 26.588 27.740 -0.098 0.000 2.010 566 C HN 0.628 nan 8.230 nan 0.000 0.486 567 T N -0.460 113.913 114.554 -0.301 0.000 2.867 567 T HA -0.162 4.186 4.350 -0.002 0.000 0.268 567 T C 1.442 176.120 174.700 -0.035 0.000 1.057 567 T CA 1.863 63.825 62.100 -0.231 0.000 1.136 567 T CB -0.673 67.920 68.868 -0.458 0.000 0.874 567 T HN 0.547 nan 8.240 nan 0.000 0.466 568 N N 2.097 120.766 118.700 -0.051 0.000 2.120 568 N HA 0.017 4.755 4.740 -0.002 0.000 0.188 568 N C 2.063 177.582 175.510 0.016 0.000 1.024 568 N CA 1.471 54.516 53.050 -0.009 0.000 0.852 568 N CB -0.629 37.850 38.487 -0.014 0.000 1.003 568 N HN 0.521 nan 8.380 nan 0.000 0.424 569 A N -0.386 122.446 122.820 0.021 0.000 1.873 569 A HA -0.054 4.265 4.320 -0.002 0.000 0.215 569 A C 2.132 179.743 177.584 0.045 0.000 1.186 569 A CA 1.095 53.147 52.037 0.025 0.000 0.616 569 A CB -1.145 17.871 19.000 0.027 0.000 0.823 569 A HN 0.480 nan 8.150 nan 0.000 0.442 570 F N 1.738 121.657 119.950 -0.051 0.000 2.102 570 F HA -0.205 4.320 4.527 -0.003 0.000 0.298 570 F C 1.924 177.705 175.800 -0.030 0.000 1.105 570 F CA 2.040 60.021 58.000 -0.031 0.000 1.239 570 F CB -0.289 38.701 39.000 -0.017 0.000 0.991 570 F HN 0.207 nan 8.300 nan 0.000 0.474 571 N N 0.553 119.372 118.700 0.199 0.000 2.205 571 N HA -0.199 4.539 4.740 -0.002 0.000 0.186 571 N C 1.768 177.238 175.510 -0.067 0.000 1.015 571 N CA 1.520 54.620 53.050 0.083 0.000 0.862 571 N CB -0.415 38.129 38.487 0.095 0.000 0.986 571 N HN 0.476 nan 8.380 nan 0.000 0.429 572 E N 0.490 120.648 120.200 -0.069 0.000 2.042 572 E HA 0.097 4.446 4.350 -0.002 0.000 0.189 572 E C -0.346 176.174 176.600 -0.134 0.000 0.974 572 E CA 1.108 57.460 56.400 -0.080 0.000 0.806 572 E CB 0.346 30.017 29.700 -0.048 0.000 0.769 572 E HN 0.090 nan 8.360 nan 0.000 0.451 573 K N -0.332 119.968 120.400 -0.166 0.000 2.716 573 K HA 0.210 4.528 4.320 -0.002 0.000 0.249 573 K C -2.469 173.972 176.600 -0.264 0.000 1.004 573 K CA -1.576 54.593 56.287 -0.197 0.000 0.968 573 K CB 2.235 34.665 32.500 -0.117 0.000 1.214 573 K HN -0.126 nan 8.250 nan 0.000 0.476 574 P HA -0.262 nan 4.420 nan 0.000 0.216 574 P C 1.078 178.285 177.300 -0.155 0.000 1.150 574 P CA 1.215 64.004 63.100 -0.518 0.000 0.843 574 P CB 0.329 31.657 31.700 -0.621 0.000 0.787 575 K N -0.390 119.929 120.400 -0.134 0.000 2.152 575 K HA -0.193 4.125 4.320 -0.002 0.000 0.206 575 K C 1.767 178.350 176.600 -0.028 0.000 1.048 575 K CA 1.347 57.596 56.287 -0.062 0.000 0.933 575 K CB -0.004 32.453 32.500 -0.070 0.000 0.721 575 K HN -0.039 nan 8.250 nan 0.000 0.447 576 K N -0.871 119.507 120.400 -0.037 0.000 2.141 576 K HA 0.050 4.369 4.320 -0.002 0.000 0.202 576 K C 2.171 178.786 176.600 0.026 0.000 1.045 576 K CA 1.076 57.358 56.287 -0.009 0.000 0.971 576 K CB -0.344 32.144 32.500 -0.020 0.000 0.795 576 K HN 0.272 nan 8.250 nan 0.000 0.459 577 G N 2.076 110.904 108.800 0.047 0.000 2.446 577 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.217 577 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.217 577 G C 1.706 176.713 174.900 0.178 0.000 1.168 577 G CA 0.731 45.920 45.100 0.148 0.000 0.771 577 G HN 0.153 nan 8.290 nan 0.000 0.551 578 I N 1.947 122.648 120.570 0.219 0.000 2.118 578 I HA -0.161 4.007 4.170 -0.002 0.000 0.241 578 I C 0.238 176.393 176.117 0.062 0.000 1.070 578 I CA 1.556 62.956 61.300 0.165 0.000 1.327 578 I CB -0.981 37.125 38.000 0.175 0.000 1.034 578 I HN 0.209 nan 8.210 nan 0.000 0.405 579 P HA -0.185 nan 4.420 nan 0.000 0.218 579 P C 1.835 179.147 177.300 0.020 0.000 1.149 579 P CA 1.817 64.932 63.100 0.026 0.000 0.817 579 P CB -0.081 31.632 31.700 0.022 0.000 0.785 580 M N -0.992 118.628 119.600 0.032 0.000 2.117 580 M HA -0.106 4.372 4.480 -0.002 0.000 0.262 580 M C 2.399 178.730 176.300 0.053 0.000 1.065 580 M CA 1.654 56.978 55.300 0.039 0.000 1.114 580 M CB -0.805 31.823 32.600 0.047 0.000 1.361 580 M HN -0.133 nan 8.290 nan 0.000 0.408 581 L N -0.124 121.118 121.223 0.031 0.000 2.083 581 L HA -0.226 4.113 4.340 -0.002 0.000 0.209 581 L C 2.273 179.134 176.870 -0.015 0.000 1.083 581 L CA 1.179 56.030 54.840 0.018 0.000 0.752 581 L CB -0.536 41.377 42.059 -0.244 0.000 0.899 581 L HN 0.316 nan 8.230 nan 0.000 0.433 582 I N -0.793 119.751 120.570 -0.043 0.000 2.163 582 I HA -0.251 3.918 4.170 -0.002 0.000 0.240 582 I C 2.714 178.800 176.117 -0.051 0.000 1.081 582 I CA 1.094 62.364 61.300 -0.050 0.000 1.353 582 I CB -0.433 37.551 38.000 -0.026 0.000 1.054 582 I HN 0.298 nan 8.210 nan 0.000 0.407 583 E N 1.562 121.744 120.200 -0.030 0.000 2.130 583 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 583 E C 1.603 178.159 176.600 -0.074 0.000 0.998 583 E CA 1.300 57.678 56.400 -0.037 0.000 0.806 583 E CB 0.106 29.798 29.700 -0.013 0.000 0.738 583 E HN 0.311 nan 8.360 nan 0.000 0.459 584 K N -0.726 119.622 120.400 -0.087 0.000 2.444 584 K HA 0.063 4.382 4.320 -0.002 0.000 0.193 584 K C 1.096 177.411 176.600 -0.476 0.000 1.024 584 K CA 0.694 56.846 56.287 -0.225 0.000 1.077 584 K CB 0.209 32.641 32.500 -0.113 0.000 0.833 584 K HN 0.291 nan 8.250 nan 0.000 0.517 585 G N 1.390 110.011 108.800 -0.298 0.000 2.160 585 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.251 585 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.251 585 G C 0.507 175.227 174.900 -0.299 0.000 1.008 585 G CA 0.066 44.998 45.100 -0.279 0.000 0.724 585 G HN 0.266 nan 8.290 nan 0.000 0.514 586 F N -0.119 119.783 119.950 -0.081 0.000 2.473 586 F HA 0.428 4.954 4.527 -0.002 0.000 0.294 586 F C 1.666 177.325 175.800 -0.235 0.000 1.103 586 F CA 0.168 58.111 58.000 -0.096 0.000 1.442 586 F CB 0.327 39.261 39.000 -0.109 0.000 1.097 586 F HN 0.190 nan 8.300 nan 0.000 0.547 587 I N -0.423 120.072 120.570 -0.125 0.000 2.418 587 I HA 0.299 4.468 4.170 -0.002 0.000 0.287 587 I C 1.085 177.181 176.117 -0.034 0.000 1.008 587 I CA -0.751 60.475 61.300 -0.122 0.000 1.104 587 I CB 1.729 39.603 38.000 -0.209 0.000 1.264 587 I HN -0.037 nan 8.210 nan 0.000 0.438 588 A N 5.058 127.887 122.820 0.015 0.000 1.896 588 A HA -0.185 4.134 4.320 -0.002 0.000 0.220 588 A C 1.165 178.749 177.584 -0.000 0.000 1.206 588 A CA 2.461 54.504 52.037 0.010 0.000 0.647 588 A CB -0.365 18.653 19.000 0.029 0.000 0.828 588 A HN 0.835 nan 8.150 nan 0.000 0.455 589 S N -2.762 112.945 115.700 0.010 0.000 2.800 589 S HA 0.393 4.862 4.470 -0.002 0.000 0.293 589 S C -0.398 174.214 174.600 0.020 0.000 1.209 589 S CA 0.168 58.373 58.200 0.009 0.000 0.884 589 S CB 0.532 63.739 63.200 0.013 0.000 1.244 589 S HN 0.477 nan 8.310 nan 0.000 0.540 590 D N 0.948 121.362 120.400 0.023 0.000 2.336 590 D HA 0.133 4.771 4.640 -0.002 0.000 0.228 590 D C 0.662 176.989 176.300 0.046 0.000 1.120 590 D CA 0.086 54.107 54.000 0.035 0.000 0.839 590 D CB -0.344 40.473 40.800 0.028 0.000 0.932 590 D HN 0.565 nan 8.370 nan 0.000 0.509 591 S N -0.132 115.595 115.700 0.045 0.000 2.584 591 S HA 0.092 4.561 4.470 -0.002 0.000 0.273 591 S C 0.758 175.399 174.600 0.069 0.000 1.311 591 S CA -0.553 57.676 58.200 0.050 0.000 1.034 591 S CB 1.900 65.124 63.200 0.040 0.000 0.939 591 S HN -0.180 nan 8.310 nan 0.000 0.513 592 D N 1.497 121.941 120.400 0.072 0.000 2.182 592 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 592 D C 1.678 178.039 176.300 0.101 0.000 0.986 592 D CA 1.369 55.425 54.000 0.094 0.000 0.847 592 D CB -0.176 40.677 40.800 0.088 0.000 0.942 592 D HN 0.778 nan 8.370 nan 0.000 0.467 593 K N 0.633 121.077 120.400 0.074 0.000 2.026 593 K HA -0.157 4.162 4.320 -0.002 0.000 0.208 593 K C 1.373 178.020 176.600 0.078 0.000 1.048 593 K CA 1.438 57.761 56.287 0.060 0.000 0.929 593 K CB 0.156 32.676 32.500 0.033 0.000 0.713 593 K HN -0.012 nan 8.250 nan 0.000 0.439 594 D N 0.685 121.134 120.400 0.082 0.000 2.123 594 D HA -0.119 4.520 4.640 -0.002 0.000 0.200 594 D C 2.084 178.481 176.300 0.161 0.000 0.976 594 D CA 1.147 55.208 54.000 0.100 0.000 0.831 594 D CB -0.113 40.730 40.800 0.071 0.000 0.974 594 D HN 0.307 nan 8.370 nan 0.000 0.469 595 I N 1.532 122.198 120.570 0.160 0.000 2.226 595 I HA -0.241 3.927 4.170 -0.002 0.000 0.245 595 I C 2.601 178.892 176.117 0.289 0.000 1.100 595 I CA 0.928 62.360 61.300 0.220 0.000 1.374 595 I CB -0.231 37.880 38.000 0.184 0.000 1.057 595 I HN -0.092 nan 8.210 nan 0.000 0.413 596 A N 0.300 123.270 122.820 0.250 0.000 1.877 596 A HA -0.273 4.046 4.320 -0.002 0.000 0.216 596 A C 2.314 180.089 177.584 0.319 0.000 1.186 596 A CA 1.943 54.171 52.037 0.319 0.000 0.620 596 A CB -0.676 18.478 19.000 0.256 0.000 0.822 596 A HN 0.476 nan 8.150 nan 0.000 0.443 597 E N -1.440 118.883 120.200 0.204 0.000 2.085 597 E HA -0.216 4.133 4.350 -0.002 0.000 0.194 597 E C 1.739 178.488 176.600 0.248 0.000 0.994 597 E CA 1.411 57.904 56.400 0.154 0.000 0.801 597 E CB -0.241 29.517 29.700 0.096 0.000 0.743 597 E HN 0.616 nan 8.360 nan 0.000 0.453 598 F N 1.099 121.136 119.950 0.145 0.000 2.113 598 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 598 F C 1.867 177.747 175.800 0.134 0.000 1.103 598 F CA 1.289 59.366 58.000 0.128 0.000 1.248 598 F CB -0.280 38.779 39.000 0.098 0.000 0.999 598 F HN -0.017 nan 8.300 nan 0.000 0.475 599 L N -1.050 120.236 121.223 0.104 0.000 2.042 599 L HA -0.236 4.103 4.340 -0.002 0.000 0.210 599 L C 2.470 179.437 176.870 0.162 0.000 1.076 599 L CA 1.612 56.469 54.840 0.028 0.000 0.749 599 L CB -0.966 41.218 42.059 0.208 0.000 0.893 599 L HN 0.202 nan 8.230 nan 0.000 0.432 600 F N 1.054 121.126 119.950 0.204 0.000 2.216 600 F HA -0.186 4.340 4.527 -0.002 0.000 0.300 600 F C 2.319 178.077 175.800 -0.069 0.000 1.085 600 F CA 1.457 59.512 58.000 0.092 0.000 1.326 600 F CB -0.140 38.763 39.000 -0.161 0.000 1.027 600 F HN 0.133 nan 8.300 nan 0.000 0.497 601 N N 0.081 118.824 118.700 0.073 0.000 2.424 601 N HA -0.043 4.695 4.740 -0.002 0.000 0.178 601 N C 0.033 175.435 175.510 -0.180 0.000 1.060 601 N CA 0.651 53.679 53.050 -0.037 0.000 0.901 601 N CB -0.261 38.241 38.487 0.025 0.000 0.979 601 N HN 0.361 nan 8.380 nan 0.000 0.451 602 N N 0.095 118.607 118.700 -0.313 0.000 2.401 602 N HA 0.078 4.817 4.740 -0.002 0.000 0.264 602 N C 0.590 175.964 175.510 -0.227 0.000 1.238 602 N CA -0.186 52.676 53.050 -0.314 0.000 0.889 602 N CB 0.330 38.490 38.487 -0.545 0.000 1.196 602 N HN 0.054 nan 8.380 nan 0.000 0.511 603 N N 0.884 119.483 118.700 -0.168 0.000 2.272 603 N HA -0.080 4.659 4.740 -0.002 0.000 0.185 603 N C 0.551 176.011 175.510 -0.084 0.000 1.014 603 N CA 1.199 54.189 53.050 -0.100 0.000 0.870 603 N CB 0.103 38.542 38.487 -0.081 0.000 0.975 603 N HN 0.202 nan 8.380 nan 0.000 0.433 604 N N -0.293 118.355 118.700 -0.086 0.000 2.268 604 N HA 0.128 4.866 4.740 -0.002 0.000 0.204 604 N C 0.236 175.725 175.510 -0.035 0.000 1.124 604 N CA 0.150 53.165 53.050 -0.058 0.000 0.838 604 N CB 0.453 38.906 38.487 -0.057 0.000 0.994 604 N HN 0.381 nan 8.380 nan 0.000 0.489 605 R N -0.810 119.669 120.500 -0.035 0.000 2.487 605 R HA 0.381 4.719 4.340 -0.002 0.000 0.272 605 R C 0.273 176.567 176.300 -0.009 0.000 0.928 605 R CA 0.192 56.312 56.100 0.034 0.000 1.077 605 R CB 0.869 31.266 30.300 0.162 0.000 1.265 605 R HN 0.066 nan 8.270 nan 0.000 0.537 606 M N 0.020 119.584 119.600 -0.060 0.000 2.691 606 M HA 0.261 4.739 4.480 -0.002 0.000 0.293 606 M C -0.609 175.698 176.300 0.012 0.000 1.259 606 M CA -0.990 54.281 55.300 -0.048 0.000 0.827 606 M CB 1.793 34.295 32.600 -0.163 0.000 1.753 606 M HN -0.175 nan 8.290 nan 0.000 0.465 607 N N 1.678 120.426 118.700 0.080 0.000 2.427 607 N HA 0.034 4.772 4.740 -0.002 0.000 0.269 607 N C 0.186 175.731 175.510 0.058 0.000 1.235 607 N CA 0.542 53.628 53.050 0.060 0.000 0.934 607 N CB 0.784 39.310 38.487 0.066 0.000 1.121 607 N HN 0.573 nan 8.380 nan 0.000 0.480 608 K N 3.094 123.490 120.400 -0.007 0.000 2.147 608 K HA -0.170 4.148 4.320 -0.002 0.000 0.205 608 K C 1.612 178.164 176.600 -0.080 0.000 1.049 608 K CA 1.023 57.276 56.287 -0.056 0.000 0.936 608 K CB 0.205 32.640 32.500 -0.109 0.000 0.722 608 K HN 0.521 nan 8.250 nan 0.000 0.446 609 K N 0.755 121.120 120.400 -0.058 0.000 2.097 609 K HA -0.104 4.214 4.320 -0.002 0.000 0.205 609 K C 1.831 178.415 176.600 -0.026 0.000 1.050 609 K CA 1.505 57.756 56.287 -0.060 0.000 0.938 609 K CB 0.068 32.541 32.500 -0.046 0.000 0.718 609 K HN -0.007 nan 8.250 nan 0.000 0.442 610 T N 1.631 116.186 114.554 0.003 0.000 2.737 610 T HA -0.082 4.267 4.350 -0.002 0.000 0.265 610 T C 1.828 176.554 174.700 0.042 0.000 1.038 610 T CA 1.444 63.536 62.100 -0.013 0.000 1.144 610 T CB -0.139 68.715 68.868 -0.023 0.000 0.866 610 T HN 0.182 nan 8.240 nan 0.000 0.434 611 I N 1.239 121.906 120.570 0.161 0.000 2.163 611 I HA -0.154 4.015 4.170 -0.002 0.000 0.243 611 I C 2.909 179.122 176.117 0.160 0.000 1.085 611 I CA 1.424 62.855 61.300 0.218 0.000 1.347 611 I CB -0.825 37.278 38.000 0.171 0.000 1.044 611 I HN 0.321 nan 8.210 nan 0.000 0.408 612 G N 1.009 109.856 108.800 0.079 0.000 2.440 612 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.218 612 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.218 612 G C 1.710 176.710 174.900 0.167 0.000 1.154 612 G CA 0.520 45.710 45.100 0.151 0.000 0.767 612 G HN 0.286 nan 8.290 nan 0.000 0.552 613 L N -0.324 120.947 121.223 0.079 0.000 2.201 613 L HA 0.041 4.380 4.340 -0.002 0.000 0.212 613 L C 2.623 179.539 176.870 0.076 0.000 1.105 613 L CA 0.254 55.138 54.840 0.073 0.000 0.775 613 L CB -0.267 41.803 42.059 0.018 0.000 0.913 613 L HN 0.252 nan 8.230 nan 0.000 0.440 614 L N -0.150 121.101 121.223 0.047 0.000 2.044 614 L HA -0.138 4.201 4.340 -0.002 0.000 0.205 614 L C 2.197 179.127 176.870 0.101 0.000 1.075 614 L CA 1.710 56.567 54.840 0.027 0.000 0.747 614 L CB -0.336 41.741 42.059 0.029 0.000 0.903 614 L HN 0.088 nan 8.230 nan 0.000 0.435 615 L N -0.357 120.938 121.223 0.119 0.000 2.217 615 L HA -0.155 4.184 4.340 -0.002 0.000 0.211 615 L C 2.471 179.418 176.870 0.127 0.000 1.107 615 L CA 1.003 55.902 54.840 0.098 0.000 0.783 615 L CB -0.743 41.322 42.059 0.011 0.000 0.919 615 L HN 0.613 nan 8.230 nan 0.000 0.442 616 C N -3.064 116.335 119.300 0.165 0.000 2.697 616 C HA 0.135 4.594 4.460 -0.002 0.000 0.267 616 C C 1.238 176.319 174.990 0.151 0.000 1.278 616 C CA -0.760 58.350 59.018 0.154 0.000 1.708 616 C CB -1.895 25.943 27.740 0.163 0.000 1.860 616 C HN 0.278 nan 8.230 nan 0.000 0.589 617 H N 2.432 121.538 119.070 0.060 0.000 2.803 617 H HA 0.238 4.792 4.556 -0.003 0.000 0.330 617 H C -1.382 173.974 175.328 0.048 0.000 1.057 617 H CA -1.011 55.064 56.048 0.046 0.000 1.458 617 H CB 0.897 30.679 29.762 0.034 0.000 1.470 617 H HN 0.057 nan 8.280 nan 0.000 0.560 618 P HA -0.224 nan 4.420 nan 0.000 0.218 618 P C 0.490 177.792 177.300 0.003 0.000 1.154 618 P CA 2.069 65.123 63.100 -0.076 0.000 0.872 618 P CB 0.167 31.781 31.700 -0.144 0.000 0.790 619 D N -2.307 118.116 120.400 0.038 0.000 2.336 619 D HA -0.048 4.591 4.640 -0.002 0.000 0.229 619 D C 0.899 177.266 176.300 0.111 0.000 1.061 619 D CA 0.466 54.517 54.000 0.085 0.000 0.875 619 D CB -0.454 40.411 40.800 0.110 0.000 0.904 619 D HN 0.031 nan 8.370 nan 0.000 0.525 620 K N 0.409 120.886 120.400 0.129 0.000 2.514 620 K HA 0.142 4.460 4.320 -0.002 0.000 0.207 620 K C 1.351 178.015 176.600 0.105 0.000 1.035 620 K CA -0.182 56.179 56.287 0.124 0.000 1.113 620 K CB 0.721 33.310 32.500 0.149 0.000 0.846 620 K HN 0.146 nan 8.250 nan 0.000 0.491 621 V N 0.752 120.719 119.914 0.089 0.000 2.392 621 V HA -0.274 3.845 4.120 -0.002 0.000 0.249 621 V C 1.780 177.926 176.094 0.087 0.000 1.059 621 V CA 2.198 64.548 62.300 0.083 0.000 1.051 621 V CB -0.043 31.820 31.823 0.066 0.000 0.658 621 V HN 0.289 nan 8.190 nan 0.000 0.455 622 S N -0.066 115.683 115.700 0.081 0.000 2.368 622 S HA -0.182 4.286 4.470 -0.002 0.000 0.225 622 S C 1.732 176.391 174.600 0.099 0.000 1.030 622 S CA 1.911 60.159 58.200 0.079 0.000 0.999 622 S CB -0.484 62.756 63.200 0.068 0.000 0.844 622 S HN 0.556 nan 8.310 nan 0.000 0.459 623 L N 1.568 122.856 121.223 0.109 0.000 2.046 623 L HA 0.013 4.352 4.340 -0.002 0.000 0.208 623 L C 2.072 179.042 176.870 0.166 0.000 1.077 623 L CA 1.344 56.264 54.840 0.134 0.000 0.747 623 L CB -0.708 41.429 42.059 0.130 0.000 0.896 623 L HN 0.278 nan 8.230 nan 0.000 0.432 624 L N 0.068 121.377 121.223 0.143 0.000 2.012 624 L HA -0.236 4.102 4.340 -0.002 0.000 0.210 624 L C 2.235 179.226 176.870 0.202 0.000 1.073 624 L CA 1.873 56.805 54.840 0.155 0.000 0.748 624 L CB -1.145 40.979 42.059 0.108 0.000 0.891 624 L HN 0.384 nan 8.230 nan 0.000 0.431 625 N N -0.232 118.560 118.700 0.153 0.000 2.166 625 N HA -0.167 4.571 4.740 -0.002 0.000 0.186 625 N C 1.716 177.311 175.510 0.142 0.000 1.019 625 N CA 1.386 54.519 53.050 0.139 0.000 0.856 625 N CB -0.250 38.296 38.487 0.098 0.000 0.993 625 N HN 0.480 nan 8.380 nan 0.000 0.426 626 E N 0.272 120.556 120.200 0.141 0.000 2.077 626 E HA -0.176 4.172 4.350 -0.002 0.000 0.193 626 E C 1.819 178.506 176.600 0.145 0.000 0.989 626 E CA 0.637 57.106 56.400 0.115 0.000 0.800 626 E CB -0.458 29.311 29.700 0.115 0.000 0.746 626 E HN 0.475 nan 8.360 nan 0.000 0.452 627 Y N 1.676 122.043 120.300 0.113 0.000 2.114 627 Y HA -0.215 4.333 4.550 -0.003 0.000 0.284 627 Y C 2.194 178.260 175.900 0.278 0.000 1.143 627 Y CA 1.416 59.625 58.100 0.182 0.000 1.135 627 Y CB -0.242 38.339 38.460 0.203 0.000 0.980 627 Y HN -0.072 nan 8.280 nan 0.000 0.499 628 I N 0.694 121.463 120.570 0.332 0.000 2.335 628 I HA -0.281 3.888 4.170 -0.002 0.000 0.251 628 I C 2.164 178.437 176.117 0.260 0.000 1.129 628 I CA 1.502 63.018 61.300 0.359 0.000 1.402 628 I CB -1.305 36.885 38.000 0.317 0.000 1.069 628 I HN 0.316 nan 8.210 nan 0.000 0.424 629 R N 0.293 120.852 120.500 0.098 0.000 2.285 629 R HA -0.023 4.316 4.340 -0.002 0.000 0.213 629 R C 2.090 178.283 176.300 -0.178 0.000 1.068 629 R CA 0.527 56.616 56.100 -0.018 0.000 1.004 629 R CB -0.131 30.157 30.300 -0.019 0.000 0.873 629 R HN 0.371 nan 8.270 nan 0.000 0.467 630 L N -0.343 120.682 121.223 -0.330 0.000 2.395 630 L HA 0.048 4.387 4.340 -0.002 0.000 0.218 630 L C 0.245 176.649 176.870 -0.777 0.000 1.130 630 L CA 0.187 54.575 54.840 -0.754 0.000 0.826 630 L CB -0.068 41.115 42.059 -1.460 0.000 0.941 630 L HN 0.004 nan 8.230 nan 0.000 0.451 631 F N 0.107 119.751 119.950 -0.510 0.000 2.389 631 F HA 0.124 4.649 4.527 -0.003 0.000 0.337 631 F C 0.724 176.089 175.800 -0.725 0.000 1.112 631 F CA -0.430 57.244 58.000 -0.543 0.000 1.192 631 F CB 0.393 38.925 39.000 -0.781 0.000 1.185 631 F HN -0.184 nan 8.300 nan 0.000 0.552 632 D N 2.678 122.864 120.400 -0.356 0.000 2.427 632 D HA 0.186 4.825 4.640 -0.002 0.000 0.226 632 D C -0.322 175.882 176.300 -0.160 0.000 1.076 632 D CA -0.225 53.624 54.000 -0.252 0.000 0.849 632 D CB 0.375 41.110 40.800 -0.108 0.000 1.052 632 D HN 0.252 nan 8.370 nan 0.000 0.515 633 F N 1.004 121.011 119.950 0.095 0.000 2.664 633 F HA 0.090 4.615 4.527 -0.003 0.000 0.303 633 F C 1.463 177.263 175.800 0.001 0.000 1.092 633 F CA -0.585 57.479 58.000 0.106 0.000 1.305 633 F CB -0.459 38.615 39.000 0.123 0.000 1.054 633 F HN 0.139 nan 8.300 nan 0.000 0.565 634 S N -0.074 115.686 115.700 0.100 0.000 2.560 634 S HA 0.391 4.860 4.470 -0.002 0.000 0.284 634 S C 1.471 176.126 174.600 0.093 0.000 1.327 634 S CA 0.114 58.334 58.200 0.034 0.000 1.055 634 S CB 0.903 64.103 63.200 0.000 0.000 0.868 634 S HN 0.814 nan 8.310 nan 0.000 0.506 635 G N 1.793 110.649 108.800 0.093 0.000 2.166 635 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 635 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 635 G C -0.161 174.857 174.900 0.196 0.000 0.986 635 G CA 0.583 45.765 45.100 0.137 0.000 0.683 635 G HN 0.813 nan 8.290 nan 0.000 0.527 636 L N -0.570 120.805 121.223 0.253 0.000 2.342 636 L HA 0.627 4.965 4.340 -0.002 0.000 0.271 636 L C 1.090 178.224 176.870 0.440 0.000 1.008 636 L CA -1.323 53.708 54.840 0.317 0.000 0.818 636 L CB 1.468 43.736 42.059 0.349 0.000 1.296 636 L HN 0.052 nan 8.230 nan 0.000 0.427 637 R N 0.510 121.209 120.500 0.331 0.000 2.726 637 R HA 0.159 4.497 4.340 -0.002 0.000 0.272 637 R C 1.010 177.437 176.300 0.213 0.000 1.097 637 R CA -0.568 55.710 56.100 0.297 0.000 1.198 637 R CB 0.807 31.061 30.300 -0.076 0.000 1.114 637 R HN 0.393 nan 8.270 nan 0.000 0.550 638 V N 1.753 121.679 119.914 0.021 0.000 2.332 638 V HA -0.301 3.817 4.120 -0.002 0.000 0.248 638 V C 2.084 178.118 176.094 -0.100 0.000 1.055 638 V CA 2.364 64.498 62.300 -0.275 0.000 1.038 638 V CB -0.720 30.927 31.823 -0.294 0.000 0.651 638 V HN 0.905 nan 8.190 nan 0.000 0.450 639 D N 0.095 120.426 120.400 -0.114 0.000 2.144 639 D HA -0.241 4.398 4.640 -0.002 0.000 0.200 639 D C 1.797 178.062 176.300 -0.058 0.000 0.978 639 D CA 1.533 55.465 54.000 -0.114 0.000 0.833 639 D CB -0.387 40.330 40.800 -0.138 0.000 0.961 639 D HN 0.580 nan 8.370 nan 0.000 0.470 640 E N 0.827 121.031 120.200 0.007 0.000 2.077 640 E HA -0.087 4.261 4.350 -0.002 0.000 0.193 640 E C 2.293 178.975 176.600 0.138 0.000 0.989 640 E CA 1.175 57.618 56.400 0.073 0.000 0.800 640 E CB -0.128 29.643 29.700 0.119 0.000 0.746 640 E HN 0.423 nan 8.360 nan 0.000 0.452 641 A N 1.328 124.263 122.820 0.191 0.000 1.898 641 A HA -0.122 4.196 4.320 -0.002 0.000 0.216 641 A C 2.170 179.759 177.584 0.008 0.000 1.181 641 A CA 0.782 52.976 52.037 0.261 0.000 0.620 641 A CB -0.476 18.679 19.000 0.260 0.000 0.819 641 A HN 0.239 nan 8.150 nan 0.000 0.442 642 I N -1.026 119.413 120.570 -0.218 0.000 2.614 642 I HA -0.184 3.984 4.170 -0.002 0.000 0.258 642 I C 2.556 178.500 176.117 -0.288 0.000 1.189 642 I CA 1.002 61.939 61.300 -0.604 0.000 1.462 642 I CB -0.130 37.453 38.000 -0.695 0.000 1.092 642 I HN 0.361 nan 8.210 nan 0.000 0.442 643 R N 0.649 121.076 120.500 -0.120 0.000 2.075 643 R HA -0.150 4.189 4.340 -0.002 0.000 0.232 643 R C 2.172 178.485 176.300 0.022 0.000 1.126 643 R CA 1.307 57.373 56.100 -0.057 0.000 0.963 643 R CB 0.009 30.295 30.300 -0.024 0.000 0.858 643 R HN 0.272 nan 8.270 nan 0.000 0.435 644 I N 1.187 121.830 120.570 0.122 0.000 2.179 644 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 644 I C 2.389 178.651 176.117 0.241 0.000 1.088 644 I CA 0.952 62.404 61.300 0.252 0.000 1.357 644 I CB -1.199 37.075 38.000 0.457 0.000 1.051 644 I HN 0.275 nan 8.210 nan 0.000 0.409 645 L N 0.901 122.174 121.223 0.083 0.000 1.994 645 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 645 L C 2.395 179.266 176.870 0.002 0.000 1.071 645 L CA 1.846 56.586 54.840 -0.168 0.000 0.745 645 L CB -0.675 41.158 42.059 -0.377 0.000 0.892 645 L HN 0.091 nan 8.230 nan 0.000 0.431 646 L N -1.129 120.053 121.223 -0.069 0.000 2.093 646 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 646 L C 2.308 179.176 176.870 -0.003 0.000 1.085 646 L CA 1.501 56.318 54.840 -0.038 0.000 0.755 646 L CB -1.036 40.950 42.059 -0.123 0.000 0.904 646 L HN 0.269 nan 8.230 nan 0.000 0.435 647 T N -0.588 113.971 114.554 0.007 0.000 2.946 647 T HA -0.198 4.150 4.350 -0.002 0.000 0.271 647 T C 1.627 176.350 174.700 0.039 0.000 1.104 647 T CA 1.391 63.497 62.100 0.010 0.000 1.114 647 T CB 0.034 68.915 68.868 0.021 0.000 0.867 647 T HN 0.318 nan 8.240 nan 0.000 0.513 648 K N -0.354 120.110 120.400 0.107 0.000 3.233 648 K HA 0.220 4.538 4.320 -0.002 0.000 0.241 648 K C 0.290 176.988 176.600 0.164 0.000 1.172 648 K CA -0.616 55.755 56.287 0.139 0.000 1.272 648 K CB -0.185 32.460 32.500 0.242 0.000 1.914 648 K HN 0.078 nan 8.250 nan 0.000 0.454 649 F N 3.396 123.455 119.950 0.181 0.000 2.604 649 F HA -0.059 4.467 4.527 -0.002 0.000 0.390 649 F C 0.166 176.002 175.800 0.060 0.000 1.053 649 F CA 0.413 58.521 58.000 0.180 0.000 1.256 649 F CB 0.462 39.624 39.000 0.271 0.000 0.996 649 F HN 0.195 nan 8.300 nan 0.000 0.564 650 R N 7.258 127.226 120.500 -0.888 0.000 2.196 650 R HA 0.390 4.729 4.340 -0.002 0.000 0.340 650 R C -1.293 174.532 176.300 -0.792 0.000 1.043 650 R CA -0.388 55.331 56.100 -0.636 0.000 0.883 650 R CB 0.090 30.137 30.300 -0.423 0.000 1.078 650 R HN 0.798 nan 8.270 nan 0.000 0.462 651 L N 7.207 128.229 121.223 -0.336 0.000 2.490 651 L HA 0.220 4.559 4.340 -0.002 0.000 0.274 651 L C -1.347 175.465 176.870 -0.096 0.000 1.201 651 L CA -1.446 53.326 54.840 -0.114 0.000 0.869 651 L CB 0.402 42.435 42.059 -0.043 0.000 1.123 651 L HN 0.630 nan 8.230 nan 0.000 0.484 652 P HA 0.054 nan 4.420 nan 0.000 0.274 652 P C 0.381 177.683 177.300 0.004 0.000 1.256 652 P CA -0.340 62.766 63.100 0.010 0.000 0.795 652 P CB 0.841 32.588 31.700 0.078 0.000 1.038 653 G N 0.325 109.128 108.800 0.004 0.000 2.395 653 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.214 653 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.214 653 G C 0.386 175.297 174.900 0.018 0.000 1.177 653 G CA 0.122 45.224 45.100 0.003 0.000 0.794 653 G HN 0.560 nan 8.290 nan 0.000 0.532 654 E N 0.853 121.072 120.200 0.032 0.000 2.398 654 E HA 0.207 4.555 4.350 -0.002 0.000 0.263 654 E C 1.681 178.316 176.600 0.059 0.000 1.046 654 E CA 0.264 56.689 56.400 0.042 0.000 0.908 654 E CB 1.225 30.951 29.700 0.043 0.000 0.963 654 E HN 0.328 nan 8.360 nan 0.000 0.431 655 S N 2.635 118.376 115.700 0.067 0.000 2.370 655 S HA -0.267 4.202 4.470 -0.002 0.000 0.226 655 S C 1.754 176.431 174.600 0.128 0.000 1.033 655 S CA 1.291 59.551 58.200 0.101 0.000 1.011 655 S CB -0.126 63.135 63.200 0.102 0.000 0.852 655 S HN 0.670 nan 8.310 nan 0.000 0.457 656 Q N 1.370 121.230 119.800 0.100 0.000 2.297 656 Q HA -0.049 4.289 4.340 -0.002 0.000 0.204 656 Q C 1.826 177.891 176.000 0.109 0.000 0.962 656 Q CA 1.276 57.142 55.803 0.104 0.000 0.879 656 Q CB -0.598 28.180 28.738 0.067 0.000 0.947 656 Q HN 0.789 nan 8.270 nan 0.000 0.462 657 Q N 0.324 120.183 119.800 0.099 0.000 2.096 657 Q HA 0.102 4.441 4.340 -0.002 0.000 0.197 657 Q C 2.335 178.413 176.000 0.130 0.000 0.964 657 Q CA 0.999 56.865 55.803 0.106 0.000 0.838 657 Q CB 0.067 28.862 28.738 0.095 0.000 0.906 657 Q HN 0.364 nan 8.270 nan 0.000 0.444 658 I N 1.053 121.694 120.570 0.118 0.000 2.286 658 I HA -0.268 3.900 4.170 -0.002 0.000 0.248 658 I C 2.438 178.650 176.117 0.159 0.000 1.115 658 I CA 1.172 62.530 61.300 0.098 0.000 1.392 658 I CB -0.222 37.796 38.000 0.029 0.000 1.065 658 I HN 0.303 nan 8.210 nan 0.000 0.418 659 E N 1.266 121.619 120.200 0.255 0.000 2.085 659 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 659 E C 2.374 179.186 176.600 0.352 0.000 0.994 659 E CA 1.281 57.928 56.400 0.411 0.000 0.801 659 E CB 0.066 29.991 29.700 0.375 0.000 0.743 659 E HN 0.364 nan 8.360 nan 0.000 0.453 660 R N -0.017 120.618 120.500 0.225 0.000 2.120 660 R HA -0.109 4.230 4.340 -0.002 0.000 0.234 660 R C 2.327 178.737 176.300 0.183 0.000 1.123 660 R CA 0.993 57.202 56.100 0.182 0.000 0.975 660 R CB -0.137 30.238 30.300 0.126 0.000 0.866 660 R HN 0.292 nan 8.270 nan 0.000 0.446 661 I N 0.880 121.551 120.570 0.168 0.000 2.252 661 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 661 I C 2.263 178.484 176.117 0.173 0.000 1.102 661 I CA 1.227 62.604 61.300 0.129 0.000 1.385 661 I CB -0.765 37.311 38.000 0.128 0.000 1.064 661 I HN 0.090 nan 8.210 nan 0.000 0.414 662 I N 0.708 121.399 120.570 0.202 0.000 2.315 662 I HA -0.202 3.967 4.170 -0.002 0.000 0.248 662 I C 2.418 178.796 176.117 0.435 0.000 1.117 662 I CA 1.134 62.586 61.300 0.253 0.000 1.404 662 I CB -1.179 36.884 38.000 0.106 0.000 1.071 662 I HN 0.319 nan 8.210 nan 0.000 0.419 663 E N 0.939 121.416 120.200 0.461 0.000 2.077 663 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 663 E C 2.364 179.107 176.600 0.237 0.000 0.989 663 E CA 1.366 57.987 56.400 0.369 0.000 0.800 663 E CB -0.029 29.805 29.700 0.222 0.000 0.746 663 E HN 0.474 nan 8.360 nan 0.000 0.452 664 A N 0.783 123.731 122.820 0.213 0.000 1.898 664 A HA -0.180 4.139 4.320 -0.002 0.000 0.216 664 A C 1.964 179.663 177.584 0.190 0.000 1.181 664 A CA 1.072 53.212 52.037 0.172 0.000 0.620 664 A CB -0.703 18.391 19.000 0.157 0.000 0.819 664 A HN 0.388 nan 8.150 nan 0.000 0.442 665 F N 1.469 121.475 119.950 0.093 0.000 2.134 665 F HA -0.147 4.378 4.527 -0.002 0.000 0.299 665 F C 2.436 178.285 175.800 0.082 0.000 1.097 665 F CA 1.823 59.855 58.000 0.052 0.000 1.264 665 F CB -0.514 38.447 39.000 -0.064 0.000 1.001 665 F HN 0.184 nan 8.300 nan 0.000 0.479 666 S N -0.092 115.577 115.700 -0.051 0.000 2.359 666 S HA -0.201 4.267 4.470 -0.002 0.000 0.224 666 S C 2.193 176.762 174.600 -0.051 0.000 1.035 666 S CA 1.562 59.711 58.200 -0.084 0.000 1.018 666 S CB -0.616 62.707 63.200 0.204 0.000 0.876 666 S HN 0.472 nan 8.310 nan 0.000 0.448 667 S N 1.505 117.214 115.700 0.015 0.000 2.368 667 S HA 0.012 4.481 4.470 -0.002 0.000 0.224 667 S C 2.248 176.842 174.600 -0.011 0.000 1.029 667 S CA 0.916 59.127 58.200 0.020 0.000 0.988 667 S CB -0.456 62.770 63.200 0.042 0.000 0.838 667 S HN 0.600 nan 8.310 nan 0.000 0.462 668 A N 0.488 123.307 122.820 -0.003 0.000 1.930 668 A HA -0.083 4.236 4.320 -0.002 0.000 0.217 668 A C 1.920 179.515 177.584 0.019 0.000 1.175 668 A CA 1.399 53.466 52.037 0.051 0.000 0.627 668 A CB -0.921 18.195 19.000 0.194 0.000 0.815 668 A HN 0.575 nan 8.150 nan 0.000 0.443 669 Y N 0.402 120.530 120.300 -0.286 0.000 2.097 669 Y HA -0.327 4.222 4.550 -0.003 0.000 0.282 669 Y C 2.585 178.370 175.900 -0.192 0.000 1.152 669 Y CA 1.858 59.756 58.100 -0.337 0.000 1.136 669 Y CB -0.814 37.180 38.460 -0.777 0.000 0.975 669 Y HN 0.380 nan 8.280 nan 0.000 0.498 670 C N 0.419 119.627 119.300 -0.154 0.000 2.429 670 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 670 C C 2.651 177.376 174.990 -0.442 0.000 1.262 670 C CA 1.275 60.114 59.018 -0.298 0.000 1.733 670 C CB -1.054 26.675 27.740 -0.017 0.000 2.010 670 C HN 0.592 nan 8.230 nan 0.000 0.483 671 E N 1.490 121.547 120.200 -0.237 0.000 2.058 671 E HA -0.168 4.181 4.350 -0.002 0.000 0.194 671 E C 1.682 178.144 176.600 -0.230 0.000 0.997 671 E CA 1.323 57.612 56.400 -0.186 0.000 0.801 671 E CB -0.821 28.825 29.700 -0.090 0.000 0.746 671 E HN 0.678 nan 8.360 nan 0.000 0.450 672 N N -0.439 118.127 118.700 -0.224 0.000 2.430 672 N HA -0.151 4.588 4.740 -0.002 0.000 0.186 672 N C 1.500 176.848 175.510 -0.269 0.000 1.032 672 N CA 0.559 53.490 53.050 -0.198 0.000 0.893 672 N CB 0.173 38.597 38.487 -0.105 0.000 0.957 672 N HN 0.138 nan 8.380 nan 0.000 0.442 673 Q N 0.273 119.799 119.800 -0.456 0.000 2.302 673 Q HA -0.056 4.282 4.340 -0.002 0.000 0.202 673 Q C -0.067 175.770 176.000 -0.271 0.000 0.936 673 Q CA 0.460 56.005 55.803 -0.429 0.000 0.886 673 Q CB -0.167 28.118 28.738 -0.755 0.000 0.986 673 Q HN 0.258 nan 8.270 nan 0.000 0.487 674 D N 0.060 120.287 120.400 -0.288 0.000 2.737 674 D HA -0.213 4.425 4.640 -0.002 0.000 0.238 674 D C -1.364 174.936 176.300 0.001 0.000 1.157 674 D CA 0.172 54.100 54.000 -0.120 0.000 0.694 674 D CB -1.221 39.545 40.800 -0.058 0.000 1.021 674 D HN 0.056 nan 8.370 nan 0.000 0.420 675 Y N 0.857 121.152 120.300 -0.008 0.000 2.811 675 Y HA 0.227 4.776 4.550 -0.003 0.000 0.334 675 Y C 1.357 177.262 175.900 0.009 0.000 1.247 675 Y CA -0.175 57.928 58.100 0.006 0.000 1.526 675 Y CB 0.413 38.877 38.460 0.006 0.000 1.284 675 Y HN 0.173 nan 8.280 nan 0.000 0.586 676 D N 5.360 125.875 120.400 0.191 0.000 2.438 676 D HA 0.277 4.916 4.640 -0.002 0.000 0.257 676 D C -2.177 174.160 176.300 0.061 0.000 1.148 676 D CA -2.375 51.685 54.000 0.100 0.000 0.902 676 D CB 1.454 42.302 40.800 0.080 0.000 1.062 676 D HN 0.168 nan 8.370 nan 0.000 0.518 677 P HA -0.194 nan 4.420 nan 0.000 0.217 677 P C 1.371 178.670 177.300 -0.002 0.000 1.148 677 P CA 1.251 64.348 63.100 -0.006 0.000 0.834 677 P CB 0.187 31.886 31.700 -0.001 0.000 0.783 678 S N -1.106 114.603 115.700 0.015 0.000 2.474 678 S HA -0.089 4.379 4.470 -0.002 0.000 0.235 678 S C 1.571 176.184 174.600 0.021 0.000 0.997 678 S CA 0.881 59.091 58.200 0.016 0.000 0.949 678 S CB -0.761 62.452 63.200 0.020 0.000 0.766 678 S HN 0.239 nan 8.310 nan 0.000 0.517 679 K N 0.426 120.842 120.400 0.028 0.000 2.393 679 K HA 0.327 4.646 4.320 -0.002 0.000 0.193 679 K C 0.132 176.755 176.600 0.037 0.000 1.026 679 K CA -0.144 56.167 56.287 0.040 0.000 1.064 679 K CB -0.054 32.482 32.500 0.060 0.000 0.833 679 K HN 0.434 nan 8.250 nan 0.000 0.521 680 I N 1.850 122.423 120.570 0.006 0.000 2.826 680 I HA -0.147 4.021 4.170 -0.002 0.000 0.295 680 I C 0.424 176.555 176.117 0.022 0.000 1.213 680 I CA 0.639 61.932 61.300 -0.011 0.000 1.436 680 I CB 0.366 38.332 38.000 -0.057 0.000 1.348 680 I HN 0.018 nan 8.210 nan 0.000 0.570 681 S N 4.073 119.805 115.700 0.053 0.000 2.565 681 S HA 0.237 4.706 4.470 -0.002 0.000 0.274 681 S C -0.329 174.361 174.600 0.149 0.000 1.144 681 S CA -0.772 57.480 58.200 0.087 0.000 0.849 681 S CB 1.517 64.777 63.200 0.099 0.000 1.103 681 S HN 0.628 nan 8.310 nan 0.000 0.455 682 D N 1.309 121.801 120.400 0.153 0.000 2.360 682 D HA 0.189 4.827 4.640 -0.002 0.000 0.210 682 D C -0.089 176.402 176.300 0.318 0.000 1.047 682 D CA 0.237 54.371 54.000 0.224 0.000 0.854 682 D CB 0.098 40.992 40.800 0.157 0.000 0.936 682 D HN 0.472 nan 8.370 nan 0.000 0.514 683 N N 0.838 119.670 118.700 0.220 0.000 2.635 683 N HA 0.313 5.051 4.740 -0.002 0.000 0.307 683 N C -0.510 175.052 175.510 0.085 0.000 1.433 683 N CA -0.029 53.116 53.050 0.158 0.000 0.973 683 N CB 1.594 40.138 38.487 0.094 0.000 1.304 683 N HN -0.079 nan 8.380 nan 0.000 0.507 684 A N 1.053 123.921 122.820 0.080 0.000 3.300 684 A HA 0.183 4.502 4.320 -0.002 0.000 0.300 684 A C 0.118 177.428 177.584 -0.456 0.000 1.099 684 A CA -0.749 51.241 52.037 -0.077 0.000 0.846 684 A CB 0.011 19.031 19.000 0.033 0.000 1.255 684 A HN 0.355 nan 8.150 nan 0.000 0.519 685 E N 1.254 120.981 120.200 -0.788 0.000 2.442 685 E HA 0.205 4.553 4.350 -0.002 0.000 0.262 685 E C -0.504 175.351 176.600 -1.241 0.000 1.004 685 E CA 0.162 55.569 56.400 -1.654 0.000 0.928 685 E CB 0.250 29.487 29.700 -0.771 0.000 0.937 685 E HN 0.371 nan 8.360 nan 0.000 0.446 686 D N 0.646 119.961 120.400 -1.808 0.000 3.079 686 D HA -0.170 4.468 4.640 -0.002 0.000 0.214 686 D C -0.815 175.349 176.300 -0.228 0.000 1.145 686 D CA 1.602 55.221 54.000 -0.635 0.000 0.958 686 D CB -0.847 39.786 40.800 -0.277 0.000 1.117 686 D HN 0.661 nan 8.370 nan 0.000 0.416 687 D N 0.411 120.684 120.400 -0.212 0.000 2.473 687 D HA 0.260 4.899 4.640 -0.002 0.000 0.226 687 D C 1.566 178.076 176.300 0.350 0.000 1.089 687 D CA -0.519 53.529 54.000 0.080 0.000 0.883 687 D CB 0.068 40.892 40.800 0.039 0.000 1.029 687 D HN 0.108 nan 8.370 nan 0.000 0.517 688 I N 1.823 122.627 120.570 0.390 0.000 2.567 688 I HA -0.253 3.915 4.170 -0.002 0.000 0.257 688 I C 2.234 178.570 176.117 0.366 0.000 1.184 688 I CA 0.782 62.373 61.300 0.484 0.000 1.451 688 I CB -0.157 38.095 38.000 0.419 0.000 1.089 688 I HN 0.324 nan 8.210 nan 0.000 0.441 689 S N -0.095 115.765 115.700 0.266 0.000 2.474 689 S HA -0.133 4.336 4.470 -0.002 0.000 0.235 689 S C 1.865 176.577 174.600 0.186 0.000 0.997 689 S CA 1.254 59.583 58.200 0.215 0.000 0.949 689 S CB -0.838 62.455 63.200 0.154 0.000 0.766 689 S HN 0.595 nan 8.310 nan 0.000 0.517 690 T N -1.146 113.536 114.554 0.214 0.000 3.107 690 T HA 0.352 4.700 4.350 -0.002 0.000 0.249 690 T C 0.248 175.012 174.700 0.106 0.000 1.096 690 T CA -0.221 61.978 62.100 0.165 0.000 1.012 690 T CB -0.097 68.899 68.868 0.212 0.000 0.977 690 T HN 0.172 nan 8.240 nan 0.000 0.527 691 V N 2.150 122.118 119.914 0.090 0.000 2.350 691 V HA 0.420 4.539 4.120 -0.002 0.000 0.285 691 V C -0.578 175.416 176.094 -0.167 0.000 1.014 691 V CA -0.727 61.493 62.300 -0.134 0.000 0.831 691 V CB 1.257 32.831 31.823 -0.415 0.000 1.000 691 V HN 0.396 nan 8.190 nan 0.000 0.433 692 Q N 5.855 125.436 119.800 -0.365 0.000 2.773 692 Q HA 0.278 4.617 4.340 -0.002 0.000 0.373 692 Q C -2.567 173.087 176.000 -0.577 0.000 0.940 692 Q CA -1.653 53.655 55.803 -0.824 0.000 1.015 692 Q CB 1.523 29.465 28.738 -1.327 0.000 1.349 692 Q HN 0.531 nan 8.270 nan 0.000 0.413 693 P HA -0.093 nan 4.420 nan 0.000 0.268 693 P C -0.575 176.794 177.300 0.115 0.000 1.205 693 P CA 0.116 63.188 63.100 -0.047 0.000 0.771 693 P CB 0.851 32.650 31.700 0.166 0.000 0.858 694 D N 1.828 122.248 120.400 0.034 0.000 2.433 694 D HA 0.184 4.823 4.640 -0.002 0.000 0.255 694 D C 1.481 177.861 176.300 0.133 0.000 1.226 694 D CA -0.567 53.502 54.000 0.115 0.000 1.015 694 D CB -0.242 40.568 40.800 0.016 0.000 1.091 694 D HN 0.291 nan 8.370 nan 0.000 0.527 695 A N 0.085 122.975 122.820 0.117 0.000 1.892 695 A HA -0.248 4.071 4.320 -0.002 0.000 0.218 695 A C 1.717 179.377 177.584 0.126 0.000 1.188 695 A CA 2.013 54.118 52.037 0.113 0.000 0.631 695 A CB -0.866 18.178 19.000 0.073 0.000 0.822 695 A HN 0.628 nan 8.150 nan 0.000 0.447 696 D N -0.207 120.230 120.400 0.062 0.000 2.144 696 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 696 D C 2.245 178.629 176.300 0.140 0.000 0.984 696 D CA 1.552 55.585 54.000 0.055 0.000 0.834 696 D CB -0.303 40.481 40.800 -0.028 0.000 0.955 696 D HN 0.416 nan 8.370 nan 0.000 0.465 697 S N 0.033 115.787 115.700 0.090 0.000 2.371 697 S HA -0.069 4.400 4.470 -0.002 0.000 0.224 697 S C 2.347 177.098 174.600 0.251 0.000 1.029 697 S CA 0.336 58.611 58.200 0.124 0.000 0.978 697 S CB -0.058 63.136 63.200 -0.009 0.000 0.833 697 S HN 0.083 nan 8.310 nan 0.000 0.466 698 V N 1.466 121.511 119.914 0.219 0.000 2.427 698 V HA -0.148 3.970 4.120 -0.002 0.000 0.248 698 V C 1.842 178.070 176.094 0.223 0.000 1.051 698 V CA 1.630 64.034 62.300 0.173 0.000 1.048 698 V CB -0.753 31.121 31.823 0.085 0.000 0.666 698 V HN 0.480 nan 8.190 nan 0.000 0.456 699 F N 0.797 120.825 119.950 0.131 0.000 2.069 699 F HA -0.236 4.289 4.527 -0.002 0.000 0.298 699 F C 2.133 178.056 175.800 0.205 0.000 1.113 699 F CA 1.999 60.107 58.000 0.180 0.000 1.214 699 F CB -0.239 38.831 39.000 0.117 0.000 0.978 699 F HN 0.055 nan 8.300 nan 0.000 0.474 700 I N -0.357 120.388 120.570 0.292 0.000 2.179 700 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 700 I C 2.332 178.500 176.117 0.085 0.000 1.088 700 I CA 1.142 62.531 61.300 0.150 0.000 1.357 700 I CB -0.601 37.503 38.000 0.174 0.000 1.051 700 I HN 0.245 nan 8.210 nan 0.000 0.409 701 L N 0.352 121.633 121.223 0.096 0.000 2.083 701 L HA -0.184 4.155 4.340 -0.002 0.000 0.209 701 L C 2.604 179.465 176.870 -0.015 0.000 1.083 701 L CA 1.798 56.626 54.840 -0.020 0.000 0.752 701 L CB -0.545 41.445 42.059 -0.116 0.000 0.899 701 L HN 0.094 nan 8.230 nan 0.000 0.433 702 S N -1.378 114.323 115.700 0.003 0.000 2.359 702 S HA -0.234 4.235 4.470 -0.002 0.000 0.224 702 S C 1.876 176.402 174.600 -0.125 0.000 1.035 702 S CA 1.729 59.886 58.200 -0.071 0.000 1.018 702 S CB -0.652 62.522 63.200 -0.044 0.000 0.876 702 S HN 0.526 nan 8.310 nan 0.000 0.448 703 Y N 2.131 122.291 120.300 -0.233 0.000 2.224 703 Y HA -0.189 4.360 4.550 -0.002 0.000 0.289 703 Y C 3.051 178.896 175.900 -0.091 0.000 1.146 703 Y CA 1.341 59.321 58.100 -0.200 0.000 1.182 703 Y CB -0.403 37.904 38.460 -0.255 0.000 0.983 703 Y HN 0.402 nan 8.280 nan 0.000 0.524 704 S N -0.215 115.543 115.700 0.097 0.000 2.399 704 S HA -0.187 4.281 4.470 -0.002 0.000 0.231 704 S C 1.855 176.565 174.600 0.184 0.000 1.022 704 S CA 1.385 59.669 58.200 0.139 0.000 0.983 704 S CB -0.858 62.382 63.200 0.066 0.000 0.803 704 S HN 0.485 nan 8.310 nan 0.000 0.480 705 I N 1.100 121.707 120.570 0.061 0.000 2.286 705 I HA -0.071 4.098 4.170 -0.002 0.000 0.245 705 I C 2.385 178.449 176.117 -0.088 0.000 1.104 705 I CA 1.191 62.472 61.300 -0.031 0.000 1.397 705 I CB -0.315 37.628 38.000 -0.095 0.000 1.072 705 I HN 0.284 nan 8.210 nan 0.000 0.417 706 I N 0.221 120.718 120.570 -0.122 0.000 2.226 706 I HA -0.334 3.834 4.170 -0.002 0.000 0.245 706 I C 2.660 178.729 176.117 -0.080 0.000 1.100 706 I CA 1.477 62.692 61.300 -0.142 0.000 1.374 706 I CB -0.260 37.602 38.000 -0.231 0.000 1.057 706 I HN 0.303 nan 8.210 nan 0.000 0.413 707 M N 0.547 120.128 119.600 -0.032 0.000 2.117 707 M HA -0.242 4.236 4.480 -0.002 0.000 0.262 707 M C 2.289 178.591 176.300 0.002 0.000 1.065 707 M CA 1.910 57.217 55.300 0.011 0.000 1.114 707 M CB -0.061 32.577 32.600 0.064 0.000 1.361 707 M HN 0.241 nan 8.290 nan 0.000 0.408 708 L N 1.182 122.399 121.223 -0.009 0.000 2.056 708 L HA -0.179 4.159 4.340 -0.002 0.000 0.207 708 L C 1.973 178.759 176.870 -0.141 0.000 1.078 708 L CA 2.125 56.904 54.840 -0.101 0.000 0.749 708 L CB -1.030 40.862 42.059 -0.278 0.000 0.901 708 L HN 0.457 nan 8.230 nan 0.000 0.433 709 N N -1.425 117.213 118.700 -0.104 0.000 2.104 709 N HA -0.193 4.546 4.740 -0.002 0.000 0.190 709 N C 1.643 177.165 175.510 0.020 0.000 1.024 709 N CA 2.086 55.116 53.050 -0.034 0.000 0.853 709 N CB -0.195 38.256 38.487 -0.060 0.000 1.008 709 N HN 0.413 nan 8.380 nan 0.000 0.424 710 T N -0.061 114.484 114.554 -0.015 0.000 2.737 710 T HA -0.137 4.211 4.350 -0.002 0.000 0.265 710 T C 1.403 176.108 174.700 0.010 0.000 1.038 710 T CA 1.254 63.356 62.100 0.003 0.000 1.144 710 T CB -0.558 68.307 68.868 -0.006 0.000 0.866 710 T HN 0.344 nan 8.240 nan 0.000 0.434 711 D N 1.357 121.755 120.400 -0.004 0.000 2.092 711 D HA -0.086 4.552 4.640 -0.002 0.000 0.193 711 D C 2.018 178.321 176.300 0.006 0.000 0.994 711 D CA 1.020 55.041 54.000 0.035 0.000 0.828 711 D CB -0.209 40.617 40.800 0.043 0.000 0.963 711 D HN 0.307 nan 8.370 nan 0.000 0.450 712 L N -0.508 120.565 121.223 -0.249 0.000 2.456 712 L HA -0.085 4.254 4.340 -0.002 0.000 0.224 712 L C 1.243 177.560 176.870 -0.922 0.000 1.148 712 L CA 0.748 55.168 54.840 -0.700 0.000 0.825 712 L CB -0.229 41.348 42.059 -0.802 0.000 0.937 712 L HN 0.185 nan 8.230 nan 0.000 0.450 713 H N -1.517 117.451 119.070 -0.169 0.000 2.649 713 H HA 0.222 4.776 4.556 -0.002 0.000 0.258 713 H C -0.178 175.139 175.328 -0.017 0.000 1.165 713 H CA -0.210 55.772 56.048 -0.109 0.000 1.006 713 H CB 0.375 30.069 29.762 -0.114 0.000 1.743 713 H HN 0.105 nan 8.280 nan 0.000 0.609 714 N N 2.363 121.129 118.700 0.109 0.000 2.439 714 N HA 0.102 4.840 4.740 -0.002 0.000 0.249 714 N C -1.978 173.607 175.510 0.126 0.000 1.003 714 N CA -1.779 51.334 53.050 0.104 0.000 0.942 714 N CB 2.153 40.689 38.487 0.081 0.000 1.115 714 N HN -0.051 nan 8.380 nan 0.000 0.505 715 P HA -0.101 nan 4.420 nan 0.000 0.218 715 P C 0.700 178.016 177.300 0.026 0.000 1.148 715 P CA 1.335 64.471 63.100 0.060 0.000 0.822 715 P CB 0.397 32.119 31.700 0.037 0.000 0.784 716 Q N -1.146 118.663 119.800 0.015 0.000 2.378 716 Q HA 0.022 4.361 4.340 -0.002 0.000 0.205 716 Q C 0.145 176.120 176.000 -0.042 0.000 0.954 716 Q CA 0.360 56.156 55.803 -0.011 0.000 0.901 716 Q CB -0.002 28.733 28.738 -0.004 0.000 0.981 716 Q HN 0.111 nan 8.270 nan 0.000 0.483 717 V N 2.239 122.119 119.914 -0.055 0.000 2.387 717 V HA -0.001 4.117 4.120 -0.002 0.000 0.260 717 V C 0.594 176.484 176.094 -0.340 0.000 1.054 717 V CA 0.140 62.356 62.300 -0.141 0.000 0.967 717 V CB 0.953 32.729 31.823 -0.079 0.000 1.036 717 V HN 0.103 nan 8.190 nan 0.000 0.481 718 K N 2.739 122.998 120.400 -0.235 0.000 2.007 718 K HA 0.010 4.328 4.320 -0.002 0.000 0.206 718 K C 0.728 177.151 176.600 -0.295 0.000 1.047 718 K CA 1.172 57.319 56.287 -0.234 0.000 0.937 718 K CB 0.060 32.490 32.500 -0.116 0.000 0.718 718 K HN 0.720 nan 8.250 nan 0.000 0.438 719 E N 1.619 121.694 120.200 -0.208 0.000 1.986 719 E HA 0.079 4.428 4.350 -0.002 0.000 0.264 719 E C -0.752 175.781 176.600 -0.111 0.000 1.023 719 E CA -0.330 55.993 56.400 -0.127 0.000 0.834 719 E CB 0.422 30.093 29.700 -0.049 0.000 1.111 719 E HN 0.211 nan 8.360 nan 0.000 0.417 720 H N 1.962 121.036 119.070 0.006 0.000 2.790 720 H HA 0.012 4.567 4.556 -0.003 0.000 0.358 720 H C 0.427 175.781 175.328 0.044 0.000 1.103 720 H CA 0.064 56.114 56.048 0.003 0.000 1.426 720 H CB 0.647 30.394 29.762 -0.025 0.000 1.424 720 H HN 0.466 nan 8.280 nan 0.000 0.599 721 M N 2.602 122.322 119.600 0.200 0.000 2.284 721 M HA -0.015 4.463 4.480 -0.002 0.000 0.351 721 M C 0.293 176.750 176.300 0.262 0.000 1.443 721 M CA 0.063 55.474 55.300 0.185 0.000 1.031 721 M CB 0.127 32.834 32.600 0.178 0.000 1.893 721 M HN 0.659 nan 8.290 nan 0.000 0.456 722 S N 4.626 120.436 115.700 0.183 0.000 2.614 722 S HA 0.144 4.613 4.470 -0.002 0.000 0.265 722 S C 0.564 175.171 174.600 0.013 0.000 1.303 722 S CA -0.747 57.540 58.200 0.145 0.000 1.000 722 S CB 0.697 63.947 63.200 0.084 0.000 0.935 722 S HN 0.791 nan 8.310 nan 0.000 0.551 723 F N 1.089 120.781 119.950 -0.430 0.000 2.234 723 F HA -0.012 4.514 4.527 -0.003 0.000 0.299 723 F C 2.365 178.018 175.800 -0.245 0.000 1.087 723 F CA 1.882 59.426 58.000 -0.758 0.000 1.340 723 F CB -0.421 38.052 39.000 -0.877 0.000 1.031 723 F HN 0.948 nan 8.300 nan 0.000 0.500 724 E N -0.007 120.119 120.200 -0.123 0.000 2.085 724 E HA -0.257 4.091 4.350 -0.002 0.000 0.194 724 E C 1.643 178.143 176.600 -0.168 0.000 0.994 724 E CA 1.897 58.230 56.400 -0.111 0.000 0.801 724 E CB -0.184 29.525 29.700 0.015 0.000 0.743 724 E HN 0.401 nan 8.360 nan 0.000 0.453 725 D N -0.656 119.687 120.400 -0.096 0.000 2.137 725 D HA -0.131 4.508 4.640 -0.002 0.000 0.202 725 D C 1.650 177.889 176.300 -0.102 0.000 0.970 725 D CA 0.720 54.680 54.000 -0.065 0.000 0.837 725 D CB -0.507 40.297 40.800 0.007 0.000 0.981 725 D HN 0.266 nan 8.370 nan 0.000 0.475 726 Y N 2.320 122.493 120.300 -0.212 0.000 2.097 726 Y HA -0.289 4.260 4.550 -0.002 0.000 0.282 726 Y C 2.496 178.203 175.900 -0.321 0.000 1.152 726 Y CA 2.365 60.344 58.100 -0.201 0.000 1.136 726 Y CB -0.543 37.847 38.460 -0.116 0.000 0.975 726 Y HN 0.009 nan 8.280 nan 0.000 0.498 727 S N -0.745 114.526 115.700 -0.715 0.000 2.387 727 S HA -0.042 4.427 4.470 -0.002 0.000 0.226 727 S C 2.347 176.693 174.600 -0.423 0.000 1.026 727 S CA 0.796 58.550 58.200 -0.742 0.000 0.972 727 S CB -1.389 61.168 63.200 -1.072 0.000 0.814 727 S HN 0.551 nan 8.310 nan 0.000 0.477 728 G N 2.626 111.235 108.800 -0.318 0.000 2.440 728 G HA2 -0.221 3.737 3.960 -0.002 0.000 0.218 728 G HA3 -0.221 3.737 3.960 -0.002 0.000 0.218 728 G C 1.438 176.248 174.900 -0.150 0.000 1.154 728 G CA 0.904 45.900 45.100 -0.173 0.000 0.767 728 G HN 0.551 nan 8.290 nan 0.000 0.552 729 N N 0.308 118.899 118.700 -0.181 0.000 2.453 729 N HA 0.006 4.744 4.740 -0.002 0.000 0.183 729 N C 1.841 177.265 175.510 -0.142 0.000 1.041 729 N CA 0.452 53.419 53.050 -0.139 0.000 0.900 729 N CB -0.076 38.333 38.487 -0.131 0.000 0.961 729 N HN 0.316 nan 8.380 nan 0.000 0.443 730 L N 0.263 121.366 121.223 -0.201 0.000 2.592 730 L HA 0.121 4.460 4.340 -0.002 0.000 0.227 730 L C 0.373 177.233 176.870 -0.016 0.000 1.127 730 L CA -0.017 54.755 54.840 -0.113 0.000 0.884 730 L CB 0.083 42.018 42.059 -0.206 0.000 1.065 730 L HN -0.115 nan 8.230 nan 0.000 0.457 731 K N 0.862 121.233 120.400 -0.049 0.000 2.511 731 K HA 0.087 4.406 4.320 -0.002 0.000 0.280 731 K C 1.209 177.795 176.600 -0.022 0.000 1.008 731 K CA 0.848 57.119 56.287 -0.026 0.000 1.050 731 K CB 0.237 32.720 32.500 -0.029 0.000 0.889 731 K HN 0.267 nan 8.250 nan 0.000 0.484 732 G N 2.107 110.885 108.800 -0.037 0.000 2.155 732 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.257 732 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.257 732 G C 0.666 175.525 174.900 -0.068 0.000 0.983 732 G CA 0.259 45.334 45.100 -0.043 0.000 0.676 732 G HN 0.695 nan 8.290 nan 0.000 0.528 733 C N -0.229 119.022 119.300 -0.082 0.000 2.791 733 C HA 0.504 4.963 4.460 -0.002 0.000 0.270 733 C C 1.567 176.368 174.990 -0.315 0.000 1.257 733 C CA 0.061 59.041 59.018 -0.063 0.000 1.699 733 C CB -1.024 26.796 27.740 0.134 0.000 1.904 733 C HN 0.756 nan 8.230 nan 0.000 0.603 734 C N 3.753 122.646 119.300 -0.677 0.000 2.242 734 C HA 0.374 4.833 4.460 -0.002 0.000 0.317 734 C C 0.027 174.690 174.990 -0.544 0.000 1.087 734 C CA -0.673 57.733 59.018 -1.020 0.000 1.535 734 C CB -1.901 24.825 27.740 -1.690 0.000 1.893 734 C HN 0.717 nan 8.230 nan 0.000 0.426 735 N N 5.601 124.031 118.700 -0.450 0.000 2.705 735 N HA -0.176 4.562 4.740 -0.002 0.000 0.255 735 N C 0.416 175.702 175.510 -0.374 0.000 1.008 735 N CA 1.590 54.371 53.050 -0.449 0.000 0.742 735 N CB -1.296 37.010 38.487 -0.301 0.000 0.906 735 N HN 0.996 nan 8.380 nan 0.000 0.541 736 H N -4.071 114.915 119.070 -0.140 0.000 3.641 736 H HA -0.181 4.374 4.556 -0.002 0.000 0.193 736 H C 0.410 175.668 175.328 -0.116 0.000 1.013 736 H CA 1.905 57.889 56.048 -0.106 0.000 1.212 736 H CB -1.076 28.639 29.762 -0.079 0.000 1.089 736 H HN 0.603 nan 8.280 nan 0.000 0.339 737 K N 0.456 120.800 120.400 -0.093 0.000 2.208 737 K HA 0.388 4.707 4.320 -0.002 0.000 0.241 737 K C -0.333 176.159 176.600 -0.181 0.000 1.087 737 K CA -0.921 55.304 56.287 -0.103 0.000 0.883 737 K CB 1.295 33.737 32.500 -0.097 0.000 1.360 737 K HN -0.155 nan 8.250 nan 0.000 0.496 738 D N 0.516 120.837 120.400 -0.131 0.000 2.264 738 D HA 0.237 4.876 4.640 -0.002 0.000 0.249 738 D C -0.382 175.809 176.300 -0.181 0.000 1.070 738 D CA -0.133 53.800 54.000 -0.112 0.000 0.912 738 D CB 0.461 41.261 40.800 -0.001 0.000 1.193 738 D HN 0.143 nan 8.370 nan 0.000 0.427 739 F N 0.958 120.844 119.950 -0.108 0.000 2.450 739 F HA 0.202 4.728 4.527 -0.002 0.000 0.339 739 F C -1.433 174.294 175.800 -0.121 0.000 1.146 739 F CA -1.340 56.560 58.000 -0.167 0.000 1.267 739 F CB 0.063 38.974 39.000 -0.150 0.000 1.178 739 F HN 0.042 nan 8.300 nan 0.000 0.585 740 P HA -0.048 nan 4.420 nan 0.000 0.268 740 P C 0.481 177.833 177.300 0.087 0.000 1.205 740 P CA 0.123 63.237 63.100 0.024 0.000 0.771 740 P CB 0.364 31.998 31.700 -0.108 0.000 0.858 741 F N 3.639 123.661 119.950 0.121 0.000 2.120 741 F HA -0.195 4.330 4.527 -0.003 0.000 0.300 741 F C 1.942 177.884 175.800 0.237 0.000 1.095 741 F CA 1.528 59.653 58.000 0.208 0.000 1.249 741 F CB -0.499 38.631 39.000 0.217 0.000 0.995 741 F HN 0.513 nan 8.300 nan 0.000 0.480 742 W N -0.631 120.935 121.300 0.444 0.000 2.374 742 W HA -0.289 4.370 4.660 -0.003 0.000 0.288 742 W C 1.934 178.599 176.519 0.244 0.000 1.218 742 W CA 1.094 58.624 57.345 0.309 0.000 1.245 742 W CB -1.881 27.727 29.460 0.248 0.000 1.126 742 W HN 0.235 nan 8.180 nan 0.000 0.545 743 Y N 1.785 121.613 120.300 -0.787 0.000 2.163 743 Y HA -0.170 4.379 4.550 -0.002 0.000 0.288 743 Y C 2.804 178.546 175.900 -0.263 0.000 1.136 743 Y CA 2.615 60.187 58.100 -0.880 0.000 1.147 743 Y CB -0.731 37.127 38.460 -1.003 0.000 0.987 743 Y HN -0.191 nan 8.280 nan 0.000 0.509 744 L N -0.267 120.965 121.223 0.015 0.000 2.141 744 L HA -0.191 4.148 4.340 -0.002 0.000 0.209 744 L C 2.059 179.106 176.870 0.295 0.000 1.094 744 L CA 1.799 56.716 54.840 0.128 0.000 0.763 744 L CB -0.626 41.479 42.059 0.077 0.000 0.908 744 L HN 0.273 nan 8.230 nan 0.000 0.437 745 D N -0.115 120.346 120.400 0.101 0.000 2.097 745 D HA -0.190 4.449 4.640 -0.002 0.000 0.195 745 D C 2.356 178.682 176.300 0.044 0.000 0.989 745 D CA 1.030 54.967 54.000 -0.104 0.000 0.827 745 D CB 0.214 40.924 40.800 -0.150 0.000 0.966 745 D HN -0.022 nan 8.370 nan 0.000 0.456 746 R N 0.248 120.792 120.500 0.074 0.000 2.081 746 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 746 R C 2.458 178.739 176.300 -0.032 0.000 1.131 746 R CA 0.677 56.806 56.100 0.049 0.000 0.960 746 R CB -1.086 29.275 30.300 0.100 0.000 0.856 746 R HN 0.256 nan 8.270 nan 0.000 0.436 747 V N 0.442 120.303 119.914 -0.089 0.000 2.261 747 V HA -0.281 3.837 4.120 -0.002 0.000 0.246 747 V C 2.143 178.188 176.094 -0.083 0.000 1.047 747 V CA 1.878 64.110 62.300 -0.114 0.000 1.015 747 V CB -0.730 31.027 31.823 -0.110 0.000 0.642 747 V HN 0.230 nan 8.190 nan 0.000 0.446 748 Y N 0.366 120.592 120.300 -0.123 0.000 2.097 748 Y HA -0.315 4.234 4.550 -0.002 0.000 0.282 748 Y C 2.589 178.401 175.900 -0.147 0.000 1.152 748 Y CA 2.238 60.216 58.100 -0.203 0.000 1.136 748 Y CB -0.556 37.948 38.460 0.073 0.000 0.975 748 Y HN 0.267 nan 8.280 nan 0.000 0.498 749 C N -0.882 118.448 119.300 0.049 0.000 2.435 749 C HA -0.104 4.355 4.460 -0.002 0.000 0.279 749 C C 3.125 178.057 174.990 -0.097 0.000 1.321 749 C CA 1.298 60.297 59.018 -0.033 0.000 1.752 749 C CB -1.389 26.370 27.740 0.032 0.000 1.959 749 C HN 0.716 nan 8.230 nan 0.000 0.500 750 S N 0.897 116.545 115.700 -0.086 0.000 2.368 750 S HA -0.089 4.380 4.470 -0.002 0.000 0.224 750 S C 1.786 176.320 174.600 -0.109 0.000 1.029 750 S CA 1.287 59.439 58.200 -0.081 0.000 0.988 750 S CB -0.222 62.936 63.200 -0.071 0.000 0.838 750 S HN 0.434 nan 8.310 nan 0.000 0.462 751 I N 2.035 122.503 120.570 -0.170 0.000 2.252 751 I HA -0.063 4.106 4.170 -0.002 0.000 0.245 751 I C 2.658 178.714 176.117 -0.101 0.000 1.102 751 I CA 1.255 62.458 61.300 -0.162 0.000 1.385 751 I CB -1.421 36.418 38.000 -0.267 0.000 1.064 751 I HN 0.432 nan 8.210 nan 0.000 0.414 752 R N 1.083 121.404 120.500 -0.299 0.000 2.073 752 R HA -0.189 4.149 4.340 -0.002 0.000 0.234 752 R C 1.494 177.737 176.300 -0.095 0.000 1.134 752 R CA 1.942 57.841 56.100 -0.335 0.000 0.952 752 R CB -0.033 30.003 30.300 -0.440 0.000 0.850 752 R HN 0.306 nan 8.270 nan 0.000 0.433 753 D N -0.199 120.162 120.400 -0.066 0.000 2.323 753 D HA -0.016 4.622 4.640 -0.002 0.000 0.209 753 D C 0.113 176.405 176.300 -0.013 0.000 0.973 753 D CA 0.834 54.820 54.000 -0.023 0.000 0.874 753 D CB 0.329 41.109 40.800 -0.034 0.000 0.930 753 D HN 0.132 nan 8.370 nan 0.000 0.521 754 K N 1.161 121.542 120.400 -0.033 0.000 2.731 754 K HA 0.090 4.408 4.320 -0.002 0.000 0.257 754 K C -0.938 175.544 176.600 -0.196 0.000 1.032 754 K CA -0.405 55.820 56.287 -0.104 0.000 0.983 754 K CB 1.550 34.002 32.500 -0.079 0.000 1.248 754 K HN -0.220 nan 8.250 nan 0.000 0.484 755 E N 4.307 124.222 120.200 -0.476 0.000 2.442 755 E HA 0.010 4.358 4.350 -0.002 0.000 0.262 755 E C -0.482 175.939 176.600 -0.299 0.000 1.004 755 E CA -0.053 55.954 56.400 -0.656 0.000 0.928 755 E CB 0.603 29.706 29.700 -0.995 0.000 0.937 755 E HN 0.487 nan 8.360 nan 0.000 0.446 756 I N 4.617 125.060 120.570 -0.211 0.000 2.371 756 I HA 0.124 4.293 4.170 -0.002 0.000 0.290 756 I C -0.101 175.932 176.117 -0.140 0.000 1.028 756 I CA -0.332 60.880 61.300 -0.147 0.000 1.345 756 I CB 1.262 39.185 38.000 -0.129 0.000 1.407 756 I HN 0.246 nan 8.210 nan 0.000 0.501 757 V N 8.483 128.328 119.914 -0.115 0.000 2.540 757 V HA 0.536 4.655 4.120 -0.002 0.000 0.302 757 V C -0.076 175.973 176.094 -0.076 0.000 1.035 757 V CA -0.629 61.611 62.300 -0.099 0.000 0.873 757 V CB 1.802 33.566 31.823 -0.098 0.000 0.992 757 V HN 0.778 nan 8.190 nan 0.000 0.428 758 M N 6.634 126.189 119.600 -0.075 0.000 2.753 758 M HA 0.789 5.267 4.480 -0.002 0.000 0.299 758 M C -2.315 173.945 176.300 -0.067 0.000 1.219 758 M CA -1.663 53.597 55.300 -0.067 0.000 0.900 758 M CB 0.807 33.359 32.600 -0.081 0.000 1.628 758 M HN 0.373 nan 8.290 nan 0.000 0.502 759 P HA 0.000 nan 4.420 nan 0.000 0.216 759 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 759 P CB 0.000 31.652 31.700 -0.080 0.000 0.726