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 2vdw_1_A DATA FIRST_RESID 545 DATA SEQUENCE DKFRLNPEVS YFTNKRTRGP LGILSNYVKT LLISMYCSKT FLDDSNKRKV DATA SEQUENCE LAIDFGNGAD LEKYFYGEIA LLVATDPDAD AIARGNERYN KLNSXXXXKY DATA SEQUENCE YKFDYIQETI RSDTFVSSVR EVFYFGKFNI IDWQFAIHYS FHPRHYATVM DATA SEQUENCE NNLSELTASG GKVLITTMDG DKLSKLTDKK TFIIHKNLPS SENYMSVEKI DATA SEQUENCE ADDRIVVYNP STMSTPMTEY IIKKNDIVRV FNEYGFVLVD NVDFATIIER DATA SEQUENCE SKKFINGAST MEDRPSTRNF FELNRGAIKC EGLDVEDLLS YYVVYVFSKR 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 545 D HA 0.000 nan 4.640 nan 0.000 0.175 545 D C 0.000 176.366 176.300 0.109 0.000 2.045 545 D CA 0.000 54.071 54.000 0.119 0.000 0.868 545 D CB 0.000 40.852 40.800 0.087 0.000 0.688 546 K N 0.178 120.656 120.400 0.129 0.000 2.365 546 K HA 0.146 4.349 4.320 -0.194 0.000 0.197 546 K C 1.179 177.631 176.600 -0.248 0.000 1.042 546 K CA 0.721 56.953 56.287 -0.090 0.000 0.987 546 K CB 0.414 32.786 32.500 -0.214 0.000 0.779 546 K HN 0.166 nan 8.250 nan 0.000 0.484 547 F N 0.685 120.691 119.950 0.093 0.000 2.721 547 F HA 0.180 4.590 4.527 -0.195 0.000 0.301 547 F C 0.534 176.419 175.800 0.142 0.000 1.096 547 F CA -0.641 57.424 58.000 0.108 0.000 1.308 547 F CB 0.165 39.235 39.000 0.116 0.000 1.086 547 F HN -0.206 nan 8.300 nan 0.000 0.587 548 R N 2.745 123.392 120.500 0.245 0.000 3.150 548 R HA -0.119 4.105 4.340 -0.194 0.000 0.279 548 R C -0.173 176.187 176.300 0.100 0.000 0.742 548 R CA 0.084 56.272 56.100 0.146 0.000 1.080 548 R CB -0.313 30.032 30.300 0.075 0.000 0.918 548 R HN 0.281 nan 8.270 nan 0.000 0.386 549 L N 5.021 126.306 121.223 0.103 0.000 2.483 549 L HA -0.080 4.143 4.340 -0.194 0.000 0.276 549 L C 0.797 177.666 176.870 -0.002 0.000 1.213 549 L CA 0.129 54.986 54.840 0.027 0.000 0.843 549 L CB 0.168 42.209 42.059 -0.031 0.000 1.107 549 L HN 0.878 nan 8.230 nan 0.000 0.487 550 N N 0.207 118.894 118.700 -0.021 0.000 2.726 550 N HA -0.110 4.513 4.740 -0.194 0.000 0.253 550 N C -2.329 173.157 175.510 -0.039 0.000 1.059 550 N CA 0.119 53.142 53.050 -0.044 0.000 0.701 550 N CB -1.432 37.008 38.487 -0.077 0.000 0.899 550 N HN 0.435 nan 8.380 nan 0.000 0.548 551 P HA 0.124 nan 4.420 nan 0.000 0.271 551 P C 0.104 177.388 177.300 -0.027 0.000 1.216 551 P CA 0.500 63.585 63.100 -0.024 0.000 0.771 551 P CB 0.482 32.165 31.700 -0.029 0.000 0.864 552 E N -1.739 118.450 120.200 -0.018 0.000 2.297 552 E HA -0.143 4.090 4.350 -0.194 0.000 0.228 552 E C -0.334 176.255 176.600 -0.019 0.000 1.213 552 E CA 0.235 56.626 56.400 -0.015 0.000 0.712 552 E CB -1.329 28.361 29.700 -0.016 0.000 1.202 552 E HN 0.278 nan 8.360 nan 0.000 0.376 553 V N 0.839 120.740 119.914 -0.021 0.000 2.789 553 V HA 0.497 4.500 4.120 -0.194 0.000 0.311 553 V C -0.269 175.822 176.094 -0.006 0.000 1.073 553 V CA 0.037 62.321 62.300 -0.027 0.000 0.921 553 V CB 2.286 34.073 31.823 -0.060 0.000 1.009 553 V HN 0.314 nan 8.190 nan 0.000 0.426 554 S N 5.275 120.983 115.700 0.012 0.000 2.474 554 S HA 0.218 4.571 4.470 -0.194 0.000 0.276 554 S C 0.610 175.243 174.600 0.055 0.000 1.227 554 S CA -0.105 58.131 58.200 0.060 0.000 1.050 554 S CB 0.675 63.922 63.200 0.078 0.000 0.939 554 S HN 0.887 nan 8.310 nan 0.000 0.490 555 Y N 3.803 124.049 120.300 -0.090 0.000 2.128 555 Y HA 0.013 4.446 4.550 -0.194 0.000 0.284 555 Y C 0.194 175.917 175.900 -0.296 0.000 1.154 555 Y CA 1.345 59.273 58.100 -0.288 0.000 1.149 555 Y CB 0.002 38.113 38.460 -0.582 0.000 0.976 555 Y HN 0.699 nan 8.280 nan 0.000 0.505 556 F N -0.295 119.804 119.950 0.247 0.000 2.403 556 F HA 0.301 4.710 4.527 -0.196 0.000 0.326 556 F C 0.647 176.495 175.800 0.081 0.000 1.081 556 F CA -0.987 57.126 58.000 0.188 0.000 1.041 556 F CB 0.834 39.956 39.000 0.203 0.000 1.234 556 F HN -0.365 nan 8.300 nan 0.000 0.503 557 T N 1.575 116.291 114.554 0.269 0.000 2.913 557 T HA 0.068 4.301 4.350 -0.194 0.000 0.297 557 T C 1.046 175.840 174.700 0.157 0.000 1.029 557 T CA -0.752 61.443 62.100 0.159 0.000 1.104 557 T CB 0.594 69.521 68.868 0.098 0.000 0.964 557 T HN 0.439 nan 8.240 nan 0.000 0.532 558 N N 2.209 120.968 118.700 0.098 0.000 2.069 558 N HA -0.114 4.510 4.740 -0.194 0.000 0.191 558 N C 0.430 175.963 175.510 0.037 0.000 1.031 558 N CA 1.098 54.184 53.050 0.059 0.000 0.852 558 N CB -0.217 38.294 38.487 0.041 0.000 1.018 558 N HN 0.620 nan 8.380 nan 0.000 0.423 559 K N 1.752 122.172 120.400 0.032 0.000 2.121 559 K HA 0.158 4.361 4.320 -0.194 0.000 0.235 559 K C -0.107 176.496 176.600 0.005 0.000 1.200 559 K CA 0.094 56.387 56.287 0.010 0.000 1.115 559 K CB 0.120 32.620 32.500 -0.000 0.000 1.474 559 K HN 0.094 nan 8.250 nan 0.000 0.295 560 R N 1.121 121.626 120.500 0.008 0.000 2.312 560 R HA 0.263 4.487 4.340 -0.194 0.000 0.311 560 R C -0.567 175.733 176.300 0.000 0.000 1.004 560 R CA -0.199 55.909 56.100 0.014 0.000 0.902 560 R CB 1.498 31.811 30.300 0.023 0.000 1.073 560 R HN 0.229 nan 8.270 nan 0.000 0.457 561 T N 3.078 117.632 114.554 -0.001 0.000 2.937 561 T HA 0.300 4.533 4.350 -0.194 0.000 0.297 561 T C 0.715 175.486 174.700 0.120 0.000 0.991 561 T CA -0.807 61.300 62.100 0.012 0.000 0.990 561 T CB 1.879 70.690 68.868 -0.096 0.000 0.991 561 T HN 0.502 nan 8.240 nan 0.000 0.440 562 R N 1.998 122.577 120.500 0.132 0.000 2.057 562 R HA 0.382 4.605 4.340 -0.194 0.000 0.224 562 R C 1.398 177.789 176.300 0.152 0.000 1.136 562 R CA 0.613 56.787 56.100 0.123 0.000 0.968 562 R CB -0.335 30.003 30.300 0.063 0.000 0.863 562 R HN 0.925 nan 8.270 nan 0.000 0.433 563 G N 0.420 109.308 108.800 0.146 0.000 2.855 563 G HA2 -0.217 3.627 3.960 -0.194 0.000 0.352 563 G HA3 -0.217 3.627 3.960 -0.194 0.000 0.352 563 G C -2.078 172.768 174.900 -0.091 0.000 1.415 563 G CA -0.401 44.681 45.100 -0.031 0.000 0.871 563 G HN 0.043 nan 8.290 nan 0.000 0.543 564 P HA -0.046 nan 4.420 nan 0.000 0.215 564 P C 2.328 179.581 177.300 -0.079 0.000 1.153 564 P CA 1.404 64.453 63.100 -0.086 0.000 0.853 564 P CB 0.023 31.673 31.700 -0.084 0.000 0.788 565 L N -0.304 120.846 121.223 -0.121 0.000 2.043 565 L HA -0.111 4.112 4.340 -0.194 0.000 0.212 565 L C 2.185 179.009 176.870 -0.076 0.000 1.075 565 L CA 2.485 57.269 54.840 -0.094 0.000 0.752 565 L CB -1.457 40.529 42.059 -0.123 0.000 0.891 565 L HN -0.030 nan 8.230 nan 0.000 0.432 566 G N -0.936 107.821 108.800 -0.071 0.000 2.430 566 G HA2 -0.129 3.715 3.960 -0.194 0.000 0.216 566 G HA3 -0.129 3.715 3.960 -0.194 0.000 0.216 566 G C 1.585 176.497 174.900 0.020 0.000 1.146 566 G CA 0.757 45.834 45.100 -0.038 0.000 0.793 566 G HN 0.452 nan 8.290 nan 0.000 0.537 567 I N 0.342 120.924 120.570 0.019 0.000 2.252 567 I HA -0.092 3.961 4.170 -0.194 0.000 0.245 567 I C 2.607 178.769 176.117 0.075 0.000 1.102 567 I CA 0.739 62.064 61.300 0.041 0.000 1.385 567 I CB -0.077 37.921 38.000 -0.004 0.000 1.064 567 I HN 0.118 nan 8.210 nan 0.000 0.414 568 L N -0.618 120.639 121.223 0.057 0.000 2.095 568 L HA -0.126 4.097 4.340 -0.194 0.000 0.204 568 L C 2.688 179.693 176.870 0.225 0.000 1.080 568 L CA 0.830 55.738 54.840 0.114 0.000 0.759 568 L CB -0.552 41.545 42.059 0.063 0.000 0.914 568 L HN 0.144 nan 8.230 nan 0.000 0.439 569 S N 0.267 116.083 115.700 0.193 0.000 2.368 569 S HA -0.211 4.142 4.470 -0.194 0.000 0.226 569 S C 1.695 176.467 174.600 0.287 0.000 1.044 569 S CA 1.567 59.947 58.200 0.300 0.000 1.062 569 S CB -0.400 62.836 63.200 0.061 0.000 0.931 569 S HN 0.447 nan 8.310 nan 0.000 0.440 570 N N -0.259 118.570 118.700 0.215 0.000 2.453 570 N HA -0.070 4.553 4.740 -0.194 0.000 0.183 570 N C 1.366 177.060 175.510 0.307 0.000 1.041 570 N CA 0.575 53.768 53.050 0.238 0.000 0.900 570 N CB -0.148 38.470 38.487 0.219 0.000 0.961 570 N HN 0.495 nan 8.380 nan 0.000 0.443 571 Y N 1.648 122.053 120.300 0.176 0.000 2.130 571 Y HA -0.133 4.308 4.550 -0.182 0.000 0.287 571 Y C 2.353 178.319 175.900 0.110 0.000 1.124 571 Y CA 1.108 59.323 58.100 0.192 0.000 1.118 571 Y CB -0.498 37.996 38.460 0.057 0.000 0.994 571 Y HN -0.253 nan 8.280 nan 0.000 0.497 572 V N 1.173 121.144 119.914 0.095 0.000 2.282 572 V HA -0.379 3.624 4.120 -0.194 0.000 0.249 572 V C 2.310 178.305 176.094 -0.165 0.000 1.057 572 V CA 2.435 64.618 62.300 -0.196 0.000 1.032 572 V CB -0.604 30.817 31.823 -0.670 0.000 0.645 572 V HN 0.380 nan 8.190 nan 0.000 0.447 573 K N -0.609 119.790 120.400 -0.002 0.000 2.097 573 K HA -0.159 4.044 4.320 -0.194 0.000 0.206 573 K C 2.168 178.751 176.600 -0.029 0.000 1.049 573 K CA 1.843 58.155 56.287 0.042 0.000 0.933 573 K CB -0.388 32.219 32.500 0.179 0.000 0.717 573 K HN 0.505 nan 8.250 nan 0.000 0.442 574 T N 1.881 116.408 114.554 -0.044 0.000 2.857 574 T HA -0.033 4.200 4.350 -0.194 0.000 0.266 574 T C 1.872 176.471 174.700 -0.169 0.000 1.048 574 T CA 0.769 62.803 62.100 -0.110 0.000 1.139 574 T CB -0.043 68.771 68.868 -0.091 0.000 0.874 574 T HN 0.108 nan 8.240 nan 0.000 0.455 575 L N 0.305 121.388 121.223 -0.234 0.000 2.056 575 L HA -0.023 4.200 4.340 -0.194 0.000 0.207 575 L C 2.452 179.233 176.870 -0.147 0.000 1.078 575 L CA 0.745 55.444 54.840 -0.235 0.000 0.749 575 L CB -0.558 41.319 42.059 -0.304 0.000 0.901 575 L HN 0.220 nan 8.230 nan 0.000 0.433 576 L N 0.130 121.296 121.223 -0.095 0.000 2.012 576 L HA -0.235 3.988 4.340 -0.194 0.000 0.210 576 L C 2.271 179.201 176.870 0.102 0.000 1.073 576 L CA 1.898 56.764 54.840 0.044 0.000 0.748 576 L CB -0.269 41.807 42.059 0.027 0.000 0.891 576 L HN 0.090 nan 8.230 nan 0.000 0.431 577 I N -1.790 118.769 120.570 -0.019 0.000 2.235 577 I HA -0.225 3.828 4.170 -0.194 0.000 0.241 577 I C 2.347 178.434 176.117 -0.050 0.000 1.085 577 I CA 1.060 62.322 61.300 -0.064 0.000 1.378 577 I CB -0.406 37.408 38.000 -0.311 0.000 1.076 577 I HN 0.161 nan 8.210 nan 0.000 0.415 578 S N 0.871 116.514 115.700 -0.094 0.000 2.372 578 S HA -0.309 4.044 4.470 -0.194 0.000 0.227 578 S C 1.924 176.482 174.600 -0.070 0.000 1.044 578 S CA 2.036 60.185 58.200 -0.085 0.000 1.050 578 S CB -0.454 62.675 63.200 -0.118 0.000 0.901 578 S HN 0.342 nan 8.310 nan 0.000 0.447 579 M N 0.598 120.127 119.600 -0.118 0.000 2.123 579 M HA 0.084 4.447 4.480 -0.194 0.000 0.263 579 M C 1.449 177.620 176.300 -0.215 0.000 1.069 579 M CA 1.484 56.653 55.300 -0.218 0.000 1.133 579 M CB -0.742 31.639 32.600 -0.365 0.000 1.356 579 M HN 0.320 nan 8.290 nan 0.000 0.415 580 Y N -1.657 118.640 120.300 -0.006 0.000 2.529 580 Y HA -0.029 4.471 4.550 -0.083 0.000 0.290 580 Y C 1.965 177.892 175.900 0.044 0.000 1.177 580 Y CA 0.088 58.203 58.100 0.024 0.000 1.305 580 Y CB -0.104 38.375 38.460 0.031 0.000 1.047 580 Y HN 0.300 nan 8.280 nan 0.000 0.522 581 C N -1.221 118.164 119.300 0.142 0.000 2.926 581 C HA 0.150 4.493 4.460 -0.194 0.000 0.272 581 C C 1.301 176.336 174.990 0.075 0.000 1.249 581 C CA -0.355 58.731 59.018 0.113 0.000 1.691 581 C CB -0.801 26.998 27.740 0.098 0.000 1.983 581 C HN 0.231 nan 8.230 nan 0.000 0.615 582 S N 1.121 116.858 115.700 0.062 0.000 2.515 582 S HA 0.055 4.409 4.470 -0.194 0.000 0.285 582 S C 1.104 175.738 174.600 0.056 0.000 1.265 582 S CA 0.196 58.439 58.200 0.072 0.000 1.079 582 S CB 0.221 63.487 63.200 0.110 0.000 0.877 582 S HN 0.539 nan 8.310 nan 0.000 0.493 583 K N 2.950 123.371 120.400 0.034 0.000 2.288 583 K HA -0.029 4.174 4.320 -0.194 0.000 0.201 583 K C 1.517 178.083 176.600 -0.056 0.000 1.048 583 K CA 1.317 57.602 56.287 -0.004 0.000 0.956 583 K CB 0.054 32.546 32.500 -0.013 0.000 0.746 583 K HN 0.543 nan 8.250 nan 0.000 0.461 584 T N -0.745 113.758 114.554 -0.085 0.000 3.038 584 T HA 0.129 4.362 4.350 -0.194 0.000 0.244 584 T C 0.905 175.305 174.700 -0.502 0.000 1.016 584 T CA 0.370 62.260 62.100 -0.349 0.000 1.098 584 T CB 0.134 68.679 68.868 -0.538 0.000 0.954 584 T HN 0.047 nan 8.240 nan 0.000 0.469 585 F N -0.033 119.895 119.950 -0.037 0.000 2.706 585 F HA 0.492 4.905 4.527 -0.190 0.000 0.313 585 F C 0.630 176.398 175.800 -0.053 0.000 1.096 585 F CA -0.456 57.516 58.000 -0.047 0.000 1.219 585 F CB 0.397 39.360 39.000 -0.061 0.000 1.051 585 F HN 0.038 nan 8.300 nan 0.000 0.568 586 L N 0.382 121.653 121.223 0.080 0.000 2.793 586 L HA 0.299 4.523 4.340 -0.194 0.000 0.188 586 L C 0.836 177.720 176.870 0.023 0.000 1.949 586 L CA 0.425 55.288 54.840 0.040 0.000 2.556 586 L CB 0.116 42.198 42.059 0.038 0.000 2.898 586 L HN 0.063 nan 8.230 nan 0.000 0.621 587 D N -1.303 119.118 120.400 0.034 0.000 2.593 587 D HA 0.197 4.721 4.640 -0.194 0.000 0.241 587 D C -0.932 175.381 176.300 0.023 0.000 1.257 587 D CA -0.095 53.920 54.000 0.025 0.000 0.828 587 D CB 0.093 40.915 40.800 0.036 0.000 1.049 587 D HN 0.277 nan 8.370 nan 0.000 0.490 588 D N -0.109 120.303 120.400 0.020 0.000 2.738 588 D HA 0.075 4.598 4.640 -0.194 0.000 0.218 588 D C 0.502 176.806 176.300 0.007 0.000 1.345 588 D CA -0.397 53.614 54.000 0.019 0.000 0.943 588 D CB 1.798 42.622 40.800 0.040 0.000 1.514 588 D HN -0.134 nan 8.370 nan 0.000 0.585 589 S N 2.560 118.255 115.700 -0.007 0.000 2.593 589 S HA 0.109 4.462 4.470 -0.194 0.000 0.217 589 S C 0.606 175.203 174.600 -0.005 0.000 0.966 589 S CA -0.316 57.873 58.200 -0.017 0.000 0.914 589 S CB -0.181 63.000 63.200 -0.031 0.000 0.776 589 S HN 0.367 nan 8.310 nan 0.000 0.523 590 N N 2.750 121.453 118.700 0.006 0.000 2.530 590 N HA 0.215 4.838 4.740 -0.194 0.000 0.273 590 N C -0.500 175.022 175.510 0.019 0.000 1.173 590 N CA -0.008 53.048 53.050 0.010 0.000 0.967 590 N CB 0.668 39.162 38.487 0.012 0.000 1.109 590 N HN 0.391 nan 8.380 nan 0.000 0.453 591 K N 1.796 122.207 120.400 0.018 0.000 2.485 591 K HA 0.021 4.224 4.320 -0.194 0.000 0.277 591 K C 0.220 176.840 176.600 0.034 0.000 0.990 591 K CA -0.021 56.280 56.287 0.025 0.000 0.994 591 K CB 0.547 33.062 32.500 0.025 0.000 0.906 591 K HN 0.166 nan 8.250 nan 0.000 0.488 592 R N 2.777 123.302 120.500 0.042 0.000 2.390 592 R HA 0.147 4.370 4.340 -0.194 0.000 0.291 592 R C -0.221 176.101 176.300 0.037 0.000 1.070 592 R CA -0.147 55.985 56.100 0.053 0.000 1.014 592 R CB 0.416 30.762 30.300 0.077 0.000 1.007 592 R HN 0.470 nan 8.270 nan 0.000 0.466 593 K N 2.013 122.447 120.400 0.056 0.000 2.281 593 K HA 0.334 4.538 4.320 -0.194 0.000 0.272 593 K C -0.566 176.129 176.600 0.159 0.000 1.048 593 K CA -0.533 55.792 56.287 0.063 0.000 0.898 593 K CB 1.593 34.120 32.500 0.046 0.000 1.128 593 K HN 0.183 nan 8.250 nan 0.000 0.460 594 V N 4.361 124.286 119.914 0.019 0.000 2.427 594 V HA 0.312 4.316 4.120 -0.194 0.000 0.286 594 V C -0.543 175.316 176.094 -0.393 0.000 1.034 594 V CA -1.010 61.192 62.300 -0.163 0.000 0.893 594 V CB 1.349 32.896 31.823 -0.459 0.000 0.982 594 V HN 0.537 nan 8.190 nan 0.000 0.452 595 L N 4.783 125.613 121.223 -0.656 0.000 2.313 595 L HA 0.872 5.095 4.340 -0.194 0.000 0.283 595 L C 0.083 176.599 176.870 -0.589 0.000 1.013 595 L CA -0.309 53.923 54.840 -1.014 0.000 0.816 595 L CB 1.294 42.418 42.059 -1.559 0.000 1.236 595 L HN 0.745 nan 8.230 nan 0.000 0.419 596 A N 6.302 128.790 122.820 -0.553 0.000 2.293 596 A HA 0.695 4.899 4.320 -0.194 0.000 0.312 596 A C -0.646 176.810 177.584 -0.214 0.000 1.309 596 A CA -0.433 51.388 52.037 -0.360 0.000 0.839 596 A CB -0.002 18.666 19.000 -0.553 0.000 1.155 596 A HN 0.652 nan 8.150 nan 0.000 0.501 597 I N 1.804 122.246 120.570 -0.212 0.000 2.519 597 I HA 0.202 4.255 4.170 -0.194 0.000 0.287 597 I C -0.043 176.086 176.117 0.021 0.000 1.047 597 I CA 0.201 61.337 61.300 -0.273 0.000 1.381 597 I CB 0.530 37.936 38.000 -0.991 0.000 1.417 597 I HN 0.658 nan 8.210 nan 0.000 0.540 598 D N 4.164 124.653 120.400 0.147 0.000 2.735 598 D HA -0.279 4.244 4.640 -0.194 0.000 0.235 598 D C 0.511 177.043 176.300 0.386 0.000 1.175 598 D CA 0.709 54.884 54.000 0.291 0.000 0.683 598 D CB -0.875 40.148 40.800 0.370 0.000 1.008 598 D HN 0.484 nan 8.370 nan 0.000 0.416 599 F N 0.293 120.378 119.950 0.225 0.000 2.780 599 F HA 0.226 4.634 4.527 -0.199 0.000 0.299 599 F C 1.836 177.806 175.800 0.282 0.000 1.146 599 F CA 1.312 59.428 58.000 0.194 0.000 1.428 599 F CB 0.127 39.119 39.000 -0.014 0.000 1.115 599 F HN 0.377 nan 8.300 nan 0.000 0.583 600 G N 1.295 110.305 108.800 0.348 0.000 2.591 600 G HA2 -0.403 3.440 3.960 -0.194 0.000 0.298 600 G HA3 -0.403 3.440 3.960 -0.194 0.000 0.298 600 G C 0.736 175.679 174.900 0.071 0.000 1.195 600 G CA 0.436 45.698 45.100 0.270 0.000 0.989 600 G HN 0.348 nan 8.290 nan 0.000 0.551 601 N N 2.846 121.401 118.700 -0.242 0.000 2.313 601 N HA 0.314 4.938 4.740 -0.194 0.000 0.207 601 N C 1.521 176.894 175.510 -0.227 0.000 1.141 601 N CA 1.489 54.389 53.050 -0.249 0.000 0.830 601 N CB 0.228 38.444 38.487 -0.451 0.000 1.008 601 N HN 1.999 nan 8.380 nan 0.000 0.481 602 G N 0.945 109.440 108.800 -0.510 0.000 2.221 602 G HA2 -0.353 3.491 3.960 -0.194 0.000 0.265 602 G HA3 -0.353 3.491 3.960 -0.194 0.000 0.265 602 G C 1.219 175.920 174.900 -0.332 0.000 1.041 602 G CA 0.462 45.175 45.100 -0.645 0.000 0.807 602 G HN 0.463 nan 8.290 nan 0.000 0.502 603 A N -0.097 122.536 122.820 -0.312 0.000 1.927 603 A HA -0.075 4.128 4.320 -0.194 0.000 0.220 603 A C 1.870 179.463 177.584 0.015 0.000 1.185 603 A CA 2.371 54.346 52.037 -0.104 0.000 0.639 603 A CB -0.224 18.745 19.000 -0.053 0.000 0.820 603 A HN 0.426 nan 8.150 nan 0.000 0.451 604 D N -0.705 119.736 120.400 0.070 0.000 2.325 604 D HA 0.207 4.730 4.640 -0.194 0.000 0.225 604 D C 1.510 178.088 176.300 0.464 0.000 1.096 604 D CA -0.111 54.060 54.000 0.285 0.000 0.844 604 D CB -0.044 41.023 40.800 0.445 0.000 0.925 604 D HN 0.431 nan 8.370 nan 0.000 0.513 605 L N 0.402 121.868 121.223 0.404 0.000 2.013 605 L HA -0.206 4.018 4.340 -0.194 0.000 0.212 605 L C 2.370 179.545 176.870 0.509 0.000 1.073 605 L CA 1.429 56.574 54.840 0.509 0.000 0.753 605 L CB -0.128 42.086 42.059 0.259 0.000 0.890 605 L HN 0.081 nan 8.230 nan 0.000 0.432 606 E N -0.025 120.369 120.200 0.322 0.000 2.107 606 E HA -0.208 4.025 4.350 -0.194 0.000 0.191 606 E C 2.153 178.904 176.600 0.252 0.000 0.982 606 E CA 0.864 57.421 56.400 0.262 0.000 0.809 606 E CB 0.201 30.030 29.700 0.215 0.000 0.756 606 E HN 0.408 nan 8.360 nan 0.000 0.459 607 K N -0.289 120.235 120.400 0.206 0.000 2.032 607 K HA -0.192 4.011 4.320 -0.194 0.000 0.209 607 K C 1.975 178.587 176.600 0.020 0.000 1.048 607 K CA 1.671 58.004 56.287 0.077 0.000 0.927 607 K CB -0.305 32.133 32.500 -0.104 0.000 0.712 607 K HN 0.228 nan 8.250 nan 0.000 0.441 608 Y N -0.455 119.961 120.300 0.193 0.000 2.333 608 Y HA -0.212 4.226 4.550 -0.188 0.000 0.290 608 Y C 2.119 178.105 175.900 0.143 0.000 1.144 608 Y CA 0.904 59.068 58.100 0.106 0.000 1.228 608 Y CB -0.154 38.290 38.460 -0.027 0.000 0.985 608 Y HN 0.044 nan 8.280 nan 0.000 0.542 609 F N -0.515 119.528 119.950 0.156 0.000 2.102 609 F HA -0.265 4.146 4.527 -0.193 0.000 0.298 609 F C 1.669 177.308 175.800 -0.269 0.000 1.105 609 F CA 1.520 59.394 58.000 -0.209 0.000 1.239 609 F CB -0.886 37.617 39.000 -0.828 0.000 0.991 609 F HN 0.034 nan 8.300 nan 0.000 0.474 610 Y N -0.331 119.911 120.300 -0.097 0.000 2.509 610 Y HA 0.034 4.466 4.550 -0.197 0.000 0.293 610 Y C 2.508 178.304 175.900 -0.173 0.000 1.133 610 Y CA 0.505 58.480 58.100 -0.209 0.000 1.283 610 Y CB -0.777 37.608 38.460 -0.125 0.000 1.001 610 Y HN 0.154 nan 8.280 nan 0.000 0.555 611 G N -0.321 108.480 108.800 0.001 0.000 2.920 611 G HA2 -0.054 3.789 3.960 -0.194 0.000 0.208 611 G HA3 -0.054 3.789 3.960 -0.194 0.000 0.208 611 G C 0.226 175.113 174.900 -0.022 0.000 1.159 611 G CA 0.099 45.197 45.100 -0.002 0.000 0.784 611 G HN 0.481 nan 8.290 nan 0.000 0.535 612 E N -0.252 119.881 120.200 -0.112 0.000 2.320 612 E HA -0.217 4.016 4.350 -0.194 0.000 0.234 612 E C 0.539 177.120 176.600 -0.032 0.000 1.183 612 E CA 0.386 56.700 56.400 -0.143 0.000 0.713 612 E CB -1.969 27.654 29.700 -0.128 0.000 1.226 612 E HN 0.796 nan 8.360 nan 0.000 0.382 613 I N -3.391 117.189 120.570 0.017 0.000 2.886 613 I HA 0.471 4.525 4.170 -0.194 0.000 0.299 613 I C 1.393 177.539 176.117 0.047 0.000 1.044 613 I CA -0.027 61.283 61.300 0.017 0.000 1.310 613 I CB 1.231 39.203 38.000 -0.047 0.000 1.441 613 I HN -0.006 nan 8.210 nan 0.000 0.578 614 A N 4.609 127.452 122.820 0.039 0.000 1.874 614 A HA 0.267 4.470 4.320 -0.194 0.000 0.214 614 A C 0.720 178.375 177.584 0.119 0.000 1.189 614 A CA 1.523 53.606 52.037 0.077 0.000 0.615 614 A CB -0.486 18.549 19.000 0.058 0.000 0.830 614 A HN 0.813 nan 8.150 nan 0.000 0.443 615 L N -4.654 116.602 121.223 0.055 0.000 2.600 615 L HA 0.905 5.128 4.340 -0.194 0.000 0.257 615 L C -1.155 175.652 176.870 -0.105 0.000 1.048 615 L CA -1.006 53.880 54.840 0.076 0.000 0.869 615 L CB 1.794 43.929 42.059 0.127 0.000 1.482 615 L HN 0.112 nan 8.230 nan 0.000 0.408 616 L N 0.643 121.827 121.223 -0.065 0.000 2.493 616 L HA 0.874 5.097 4.340 -0.194 0.000 0.265 616 L C -1.671 175.100 176.870 -0.166 0.000 0.954 616 L CA -0.361 54.340 54.840 -0.233 0.000 0.844 616 L CB 2.353 44.176 42.059 -0.393 0.000 1.302 616 L HN 0.534 nan 8.230 nan 0.000 0.405 617 V N 4.333 124.047 119.914 -0.334 0.000 2.487 617 V HA 0.941 4.944 4.120 -0.194 0.000 0.298 617 V C 0.085 175.866 176.094 -0.521 0.000 1.028 617 V CA -0.056 62.015 62.300 -0.381 0.000 0.860 617 V CB 1.363 32.986 31.823 -0.335 0.000 0.991 617 V HN 1.010 nan 8.190 nan 0.000 0.427 618 A N 3.583 126.087 122.820 -0.527 0.000 2.350 618 A HA 0.971 5.174 4.320 -0.194 0.000 0.318 618 A C -0.264 177.226 177.584 -0.158 0.000 1.132 618 A CA -0.589 51.081 52.037 -0.612 0.000 0.811 618 A CB 2.007 20.325 19.000 -1.138 0.000 1.313 618 A HN 0.679 nan 8.150 nan 0.000 0.454 619 T N 0.812 115.417 114.554 0.085 0.000 2.993 619 T HA 0.589 4.822 4.350 -0.194 0.000 0.312 619 T C -1.978 172.990 174.700 0.447 0.000 1.115 619 T CA -0.384 61.890 62.100 0.291 0.000 1.027 619 T CB 1.356 70.316 68.868 0.153 0.000 1.116 619 T HN 0.740 nan 8.240 nan 0.000 0.464 620 D N 2.252 122.862 120.400 0.350 0.000 2.745 620 D HA 0.214 4.737 4.640 -0.194 0.000 0.221 620 D C -2.194 174.179 176.300 0.121 0.000 1.237 620 D CA -1.363 52.784 54.000 0.246 0.000 0.781 620 D CB 2.831 43.815 40.800 0.306 0.000 1.575 620 D HN 0.161 nan 8.370 nan 0.000 0.482 621 P HA -0.001 nan 4.420 nan 0.000 0.234 621 P C 0.044 177.368 177.300 0.040 0.000 1.167 621 P CA 0.573 63.709 63.100 0.060 0.000 0.763 621 P CB 0.357 32.090 31.700 0.054 0.000 0.835 622 D N -0.086 120.344 120.400 0.050 0.000 2.443 622 D HA 0.375 4.898 4.640 -0.194 0.000 0.221 622 D C 1.302 177.611 176.300 0.015 0.000 1.097 622 D CA -0.530 53.504 54.000 0.057 0.000 0.865 622 D CB 0.949 41.824 40.800 0.125 0.000 1.034 622 D HN -0.149 nan 8.370 nan 0.000 0.511 623 A N 4.186 127.003 122.820 -0.005 0.000 1.948 623 A HA -0.227 3.976 4.320 -0.194 0.000 0.220 623 A C 1.750 179.321 177.584 -0.022 0.000 1.177 623 A CA 1.531 53.545 52.037 -0.038 0.000 0.636 623 A CB -0.280 18.706 19.000 -0.023 0.000 0.815 623 A HN 0.683 nan 8.150 nan 0.000 0.449 624 D N 0.170 120.588 120.400 0.029 0.000 2.103 624 D HA -0.177 4.346 4.640 -0.194 0.000 0.190 624 D C 2.302 178.634 176.300 0.052 0.000 0.997 624 D CA 1.724 55.755 54.000 0.053 0.000 0.833 624 D CB -0.403 40.457 40.800 0.100 0.000 0.961 624 D HN 0.470 nan 8.370 nan 0.000 0.447 625 A N 1.194 124.075 122.820 0.101 0.000 1.917 625 A HA -0.192 4.011 4.320 -0.194 0.000 0.219 625 A C 2.369 179.954 177.584 0.001 0.000 1.182 625 A CA 1.158 53.256 52.037 0.102 0.000 0.633 625 A CB -0.886 18.266 19.000 0.253 0.000 0.819 625 A HN 0.195 nan 8.150 nan 0.000 0.448 626 I N -0.344 120.115 120.570 -0.185 0.000 2.264 626 I HA -0.302 3.752 4.170 -0.194 0.000 0.248 626 I C 2.866 178.897 176.117 -0.144 0.000 1.111 626 I CA 1.112 62.113 61.300 -0.499 0.000 1.382 626 I CB -0.206 37.469 38.000 -0.543 0.000 1.060 626 I HN 0.369 nan 8.210 nan 0.000 0.418 627 A N 0.423 123.214 122.820 -0.049 0.000 1.929 627 A HA -0.115 4.088 4.320 -0.194 0.000 0.216 627 A C 2.395 180.011 177.584 0.054 0.000 1.176 627 A CA 1.073 53.117 52.037 0.012 0.000 0.628 627 A CB -0.392 18.612 19.000 0.007 0.000 0.816 627 A HN 0.274 nan 8.150 nan 0.000 0.444 628 R N -0.842 119.686 120.500 0.047 0.000 2.148 628 R HA -0.060 4.163 4.340 -0.194 0.000 0.223 628 R C 2.259 178.612 176.300 0.089 0.000 1.088 628 R CA 0.920 57.044 56.100 0.038 0.000 0.985 628 R CB -0.361 29.928 30.300 -0.017 0.000 0.880 628 R HN 0.529 nan 8.270 nan 0.000 0.451 629 G N 0.754 109.672 108.800 0.197 0.000 2.403 629 G HA2 -0.199 3.644 3.960 -0.194 0.000 0.216 629 G HA3 -0.199 3.644 3.960 -0.194 0.000 0.216 629 G C 1.217 176.366 174.900 0.414 0.000 1.154 629 G CA 0.243 45.561 45.100 0.362 0.000 0.784 629 G HN 0.203 nan 8.290 nan 0.000 0.538 630 N N 0.750 119.672 118.700 0.370 0.000 2.135 630 N HA -0.045 4.578 4.740 -0.194 0.000 0.186 630 N C 2.107 177.749 175.510 0.220 0.000 1.027 630 N CA 0.953 54.208 53.050 0.341 0.000 0.849 630 N CB -0.295 38.324 38.487 0.220 0.000 1.002 630 N HN 0.430 nan 8.380 nan 0.000 0.425 631 E N 0.587 120.865 120.200 0.131 0.000 2.085 631 E HA -0.159 4.074 4.350 -0.194 0.000 0.194 631 E C 2.082 178.704 176.600 0.036 0.000 0.994 631 E CA 0.944 57.385 56.400 0.068 0.000 0.801 631 E CB 0.047 29.770 29.700 0.037 0.000 0.743 631 E HN 0.226 nan 8.360 nan 0.000 0.453 632 R N -0.553 119.971 120.500 0.041 0.000 2.075 632 R HA -0.166 4.057 4.340 -0.194 0.000 0.232 632 R C 2.265 178.508 176.300 -0.095 0.000 1.126 632 R CA 1.315 57.400 56.100 -0.026 0.000 0.963 632 R CB -0.283 30.008 30.300 -0.016 0.000 0.858 632 R HN 0.250 nan 8.270 nan 0.000 0.435 633 Y N 1.544 121.746 120.300 -0.163 0.000 2.165 633 Y HA -0.232 4.201 4.550 -0.196 0.000 0.286 633 Y C 1.677 177.386 175.900 -0.319 0.000 1.155 633 Y CA 1.930 59.827 58.100 -0.339 0.000 1.164 633 Y CB -0.127 38.165 38.460 -0.280 0.000 0.978 633 Y HN 0.162 nan 8.280 nan 0.000 0.513 634 N N 0.544 119.250 118.700 0.010 0.000 2.309 634 N HA -0.149 4.474 4.740 -0.194 0.000 0.182 634 N C 1.701 177.102 175.510 -0.182 0.000 1.018 634 N CA 1.376 54.389 53.050 -0.063 0.000 0.876 634 N CB -0.296 38.220 38.487 0.049 0.000 0.972 634 N HN 0.354 nan 8.380 nan 0.000 0.434 635 K N 1.390 121.680 120.400 -0.182 0.000 2.031 635 K HA 0.084 4.287 4.320 -0.194 0.000 0.205 635 K C 1.913 178.341 176.600 -0.287 0.000 1.049 635 K CA 0.769 56.947 56.287 -0.182 0.000 0.939 635 K CB -0.303 32.122 32.500 -0.126 0.000 0.717 635 K HN 0.042 nan 8.250 nan 0.000 0.438 636 L N 0.750 121.705 121.223 -0.447 0.000 2.131 636 L HA -0.089 4.134 4.340 -0.194 0.000 0.210 636 L C 1.165 177.563 176.870 -0.788 0.000 1.092 636 L CA 0.674 55.135 54.840 -0.632 0.000 0.759 636 L CB -0.482 41.033 42.059 -0.907 0.000 0.903 636 L HN 0.232 nan 8.230 nan 0.000 0.435 637 N N 0.460 118.635 118.700 -0.875 0.000 3.091 637 N HA 0.072 4.695 4.740 -0.194 0.000 0.301 637 N C -0.906 174.412 175.510 -0.320 0.000 1.325 637 N CA 0.033 52.673 53.050 -0.682 0.000 1.143 637 N CB 0.040 38.018 38.487 -0.848 0.000 1.450 637 N HN 0.096 nan 8.380 nan 0.000 0.542 644 Y N 0.497 120.706 120.300 -0.151 0.000 2.374 644 Y HA 0.238 4.672 4.550 -0.193 0.000 0.322 644 Y C 0.506 176.409 175.900 0.006 0.000 1.275 644 Y CA -0.281 57.684 58.100 -0.224 0.000 1.307 644 Y CB 0.427 38.445 38.460 -0.738 0.000 1.282 644 Y HN 0.430 nan 8.280 nan 0.000 0.509 645 Y N -0.401 120.118 120.300 0.366 0.000 2.546 645 Y HA 0.112 4.546 4.550 -0.193 0.000 0.351 645 Y C 0.400 176.520 175.900 0.367 0.000 1.266 645 Y CA -1.550 56.727 58.100 0.295 0.000 1.487 645 Y CB 0.074 38.670 38.460 0.227 0.000 1.365 645 Y HN 0.463 nan 8.280 nan 0.000 0.642 646 K N 1.645 122.317 120.400 0.454 0.000 2.451 646 K HA 0.183 4.386 4.320 -0.194 0.000 0.280 646 K C -1.754 175.086 176.600 0.401 0.000 1.020 646 K CA -0.103 56.380 56.287 0.327 0.000 1.008 646 K CB 0.017 32.633 32.500 0.193 0.000 0.917 646 K HN 0.659 nan 8.250 nan 0.000 0.478 647 F N 4.275 124.222 119.950 -0.005 0.000 2.539 647 F HA 0.410 4.821 4.527 -0.195 0.000 0.318 647 F C -1.275 174.402 175.800 -0.205 0.000 1.135 647 F CA -0.954 56.937 58.000 -0.182 0.000 0.915 647 F CB 1.523 40.079 39.000 -0.741 0.000 1.176 647 F HN 0.569 nan 8.300 nan 0.000 0.440 648 D N 5.057 124.998 120.400 -0.764 0.000 2.819 648 D HA 0.222 4.746 4.640 -0.194 0.000 0.232 648 D C -1.715 174.121 176.300 -0.773 0.000 1.160 648 D CA -0.131 53.475 54.000 -0.655 0.000 0.858 648 D CB 2.689 43.320 40.800 -0.283 0.000 1.610 648 D HN 0.651 nan 8.370 nan 0.000 0.481 649 Y N 2.395 122.296 120.300 -0.665 0.000 2.346 649 Y HA 0.433 4.867 4.550 -0.192 0.000 0.332 649 Y C -0.507 175.265 175.900 -0.213 0.000 0.985 649 Y CA -0.877 56.969 58.100 -0.423 0.000 1.112 649 Y CB 1.277 39.542 38.460 -0.326 0.000 1.170 649 Y HN 0.363 nan 8.280 nan 0.000 0.447 650 I N 2.072 122.727 120.570 0.143 0.000 2.846 650 I HA 0.522 4.576 4.170 -0.194 0.000 0.307 650 I C -1.289 174.829 176.117 0.002 0.000 1.053 650 I CA -1.219 60.080 61.300 -0.002 0.000 1.050 650 I CB 2.286 40.255 38.000 -0.052 0.000 1.239 650 I HN 0.559 nan 8.210 nan 0.000 0.439 651 Q N 2.794 122.573 119.800 -0.035 0.000 2.296 651 Q HA 0.505 4.728 4.340 -0.194 0.000 0.257 651 Q C -1.056 174.958 176.000 0.024 0.000 0.942 651 Q CA 0.062 55.856 55.803 -0.015 0.000 0.939 651 Q CB 0.898 29.616 28.738 -0.033 0.000 1.198 651 Q HN 0.712 nan 8.270 nan 0.000 0.429 652 E N 1.606 121.851 120.200 0.075 0.000 2.381 652 E HA 0.300 4.534 4.350 -0.194 0.000 0.281 652 E C -1.816 174.911 176.600 0.211 0.000 1.151 652 E CA -0.400 56.081 56.400 0.134 0.000 0.904 652 E CB 1.497 31.251 29.700 0.090 0.000 1.234 652 E HN 0.532 nan 8.360 nan 0.000 0.427 653 T N 3.492 118.181 114.554 0.226 0.000 2.856 653 T HA 0.356 4.590 4.350 -0.194 0.000 0.283 653 T C 0.852 175.503 174.700 -0.081 0.000 1.008 653 T CA -0.728 61.435 62.100 0.106 0.000 0.997 653 T CB 1.055 69.942 68.868 0.032 0.000 0.992 653 T HN 0.502 nan 8.240 nan 0.000 0.454 654 I N 1.439 121.670 120.570 -0.564 0.000 2.700 654 I HA -0.064 3.989 4.170 -0.194 0.000 0.261 654 I C 2.210 178.035 176.117 -0.486 0.000 1.219 654 I CA 1.134 61.750 61.300 -1.140 0.000 1.463 654 I CB -0.571 36.781 38.000 -1.080 0.000 1.092 654 I HN 0.620 nan 8.210 nan 0.000 0.452 655 R N -0.259 120.102 120.500 -0.231 0.000 2.115 655 R HA -0.040 4.184 4.340 -0.194 0.000 0.226 655 R C 1.333 177.609 176.300 -0.040 0.000 1.100 655 R CA 0.337 56.349 56.100 -0.147 0.000 0.980 655 R CB -0.090 30.074 30.300 -0.227 0.000 0.875 655 R HN 0.171 nan 8.270 nan 0.000 0.445 656 S N 0.107 115.809 115.700 0.004 0.000 2.593 656 S HA -0.022 4.332 4.470 -0.194 0.000 0.269 656 S C 0.445 175.101 174.600 0.093 0.000 1.334 656 S CA -0.601 57.645 58.200 0.076 0.000 1.015 656 S CB 1.021 64.290 63.200 0.114 0.000 0.912 656 S HN 0.064 nan 8.310 nan 0.000 0.541 657 D N 1.030 121.487 120.400 0.095 0.000 2.277 657 D HA -0.001 4.523 4.640 -0.194 0.000 0.208 657 D C 1.940 178.311 176.300 0.117 0.000 0.962 657 D CA 1.373 55.430 54.000 0.096 0.000 0.865 657 D CB -0.185 40.660 40.800 0.075 0.000 0.939 657 D HN 0.748 nan 8.370 nan 0.000 0.510 658 T N -2.201 112.425 114.554 0.121 0.000 3.118 658 T HA -0.064 4.169 4.350 -0.194 0.000 0.260 658 T C 1.808 176.586 174.700 0.131 0.000 1.139 658 T CA -0.136 62.026 62.100 0.104 0.000 1.085 658 T CB -0.487 68.427 68.868 0.077 0.000 0.934 658 T HN -0.040 nan 8.240 nan 0.000 0.518 659 F N 2.667 122.625 119.950 0.012 0.000 2.027 659 F HA -0.201 4.208 4.527 -0.196 0.000 0.297 659 F C 2.327 178.139 175.800 0.020 0.000 1.129 659 F CA 1.665 59.663 58.000 -0.003 0.000 1.195 659 F CB -0.819 38.162 39.000 -0.032 0.000 0.960 659 F HN 0.032 nan 8.300 nan 0.000 0.485 660 V N -0.730 119.280 119.914 0.160 0.000 2.324 660 V HA -0.366 3.638 4.120 -0.194 0.000 0.250 660 V C 2.509 178.622 176.094 0.032 0.000 1.060 660 V CA 2.191 64.546 62.300 0.091 0.000 1.042 660 V CB -1.171 30.747 31.823 0.157 0.000 0.650 660 V HN 0.388 nan 8.190 nan 0.000 0.450 661 S N -0.308 115.416 115.700 0.039 0.000 2.382 661 S HA -0.181 4.173 4.470 -0.194 0.000 0.228 661 S C 2.229 176.828 174.600 -0.002 0.000 1.027 661 S CA 1.740 59.958 58.200 0.030 0.000 0.991 661 S CB -0.245 62.974 63.200 0.033 0.000 0.823 661 S HN 0.643 nan 8.310 nan 0.000 0.469 662 S N 0.897 116.564 115.700 -0.056 0.000 2.387 662 S HA -0.018 4.335 4.470 -0.194 0.000 0.226 662 S C 1.951 176.483 174.600 -0.114 0.000 1.026 662 S CA 0.780 58.930 58.200 -0.084 0.000 0.972 662 S CB -0.235 62.896 63.200 -0.114 0.000 0.814 662 S HN 0.343 nan 8.310 nan 0.000 0.477 663 V N 2.027 121.816 119.914 -0.208 0.000 2.594 663 V HA -0.096 3.907 4.120 -0.194 0.000 0.253 663 V C 2.409 178.564 176.094 0.102 0.000 1.069 663 V CA 1.369 63.587 62.300 -0.137 0.000 1.082 663 V CB -0.567 31.126 31.823 -0.218 0.000 0.680 663 V HN 0.332 nan 8.190 nan 0.000 0.469 664 R N -0.068 120.501 120.500 0.116 0.000 2.236 664 R HA -0.016 4.207 4.340 -0.194 0.000 0.208 664 R C 2.033 178.461 176.300 0.214 0.000 1.036 664 R CA 0.535 56.756 56.100 0.202 0.000 1.001 664 R CB -0.144 30.248 30.300 0.154 0.000 0.896 664 R HN 0.610 nan 8.270 nan 0.000 0.464 665 E N 0.330 120.612 120.200 0.136 0.000 2.338 665 E HA -0.105 4.129 4.350 -0.194 0.000 0.197 665 E C 1.725 178.466 176.600 0.235 0.000 1.007 665 E CA 1.073 57.561 56.400 0.146 0.000 0.849 665 E CB 0.306 30.044 29.700 0.062 0.000 0.774 665 E HN 0.197 nan 8.360 nan 0.000 0.506 666 V N -2.568 117.460 119.914 0.191 0.000 3.523 666 V HA 0.208 4.211 4.120 -0.194 0.000 0.255 666 V C 0.159 176.319 176.094 0.111 0.000 1.226 666 V CA -0.056 62.320 62.300 0.127 0.000 1.092 666 V CB 0.133 31.975 31.823 0.031 0.000 0.817 666 V HN 0.024 nan 8.190 nan 0.000 0.458 667 F N 0.943 120.909 119.950 0.028 0.000 2.610 667 F HA 0.574 4.985 4.527 -0.193 0.000 0.355 667 F C 0.593 176.464 175.800 0.119 0.000 1.140 667 F CA -1.700 56.269 58.000 -0.052 0.000 1.037 667 F CB 1.218 40.227 39.000 0.014 0.000 1.287 667 F HN -0.017 nan 8.300 nan 0.000 0.457 668 Y N 3.997 124.131 120.300 -0.276 0.000 2.286 668 Y HA 0.022 4.456 4.550 -0.194 0.000 0.293 668 Y C 0.504 176.362 175.900 -0.071 0.000 1.124 668 Y CA 0.199 58.214 58.100 -0.142 0.000 1.178 668 Y CB 0.428 38.825 38.460 -0.106 0.000 1.010 668 Y HN 0.428 nan 8.280 nan 0.000 0.536 669 F N -1.386 118.346 119.950 -0.363 0.000 2.877 669 F HA 0.548 4.960 4.527 -0.192 0.000 0.319 669 F C 0.244 175.779 175.800 -0.441 0.000 1.174 669 F CA -0.505 57.319 58.000 -0.294 0.000 0.903 669 F CB 1.121 40.036 39.000 -0.141 0.000 1.357 669 F HN 0.111 nan 8.300 nan 0.000 0.472 670 G N 2.457 110.700 108.800 -0.928 0.000 2.627 670 G HA2 0.082 3.926 3.960 -0.194 0.000 0.214 670 G HA3 0.082 3.926 3.960 -0.194 0.000 0.214 670 G C -1.430 173.185 174.900 -0.475 0.000 1.331 670 G CA -0.302 44.383 45.100 -0.692 0.000 0.891 670 G HN 0.745 nan 8.290 nan 0.000 0.539 671 K N -1.442 118.814 120.400 -0.240 0.000 2.430 671 K HA 0.685 4.888 4.320 -0.194 0.000 0.268 671 K C -1.135 175.402 176.600 -0.105 0.000 1.043 671 K CA -0.857 55.383 56.287 -0.079 0.000 0.899 671 K CB 1.469 33.956 32.500 -0.021 0.000 1.472 671 K HN 0.296 nan 8.250 nan 0.000 0.451 672 F N 0.807 120.797 119.950 0.066 0.000 2.397 672 F HA 0.274 4.683 4.527 -0.196 0.000 0.331 672 F C 1.250 177.060 175.800 0.015 0.000 1.090 672 F CA -0.260 57.731 58.000 -0.016 0.000 1.065 672 F CB 1.198 40.117 39.000 -0.134 0.000 1.184 672 F HN 0.553 nan 8.300 nan 0.000 0.499 673 N N 0.771 119.586 118.700 0.192 0.000 2.336 673 N HA 0.097 4.721 4.740 -0.194 0.000 0.177 673 N C -0.499 175.095 175.510 0.141 0.000 1.018 673 N CA 0.707 53.839 53.050 0.138 0.000 0.878 673 N CB 0.312 38.860 38.487 0.102 0.000 0.997 673 N HN 0.185 nan 8.380 nan 0.000 0.433 674 I N 1.036 121.683 120.570 0.129 0.000 2.474 674 I HA 0.341 4.395 4.170 -0.194 0.000 0.294 674 I C -0.822 175.318 176.117 0.038 0.000 1.005 674 I CA -0.762 60.597 61.300 0.099 0.000 1.113 674 I CB 1.749 39.822 38.000 0.121 0.000 1.289 674 I HN -0.096 nan 8.210 nan 0.000 0.436 675 I N 4.789 125.385 120.570 0.045 0.000 2.382 675 I HA 0.203 4.256 4.170 -0.194 0.000 0.286 675 I C 0.077 176.224 176.117 0.051 0.000 1.002 675 I CA -0.187 61.100 61.300 -0.021 0.000 1.135 675 I CB 1.179 39.187 38.000 0.013 0.000 1.288 675 I HN 0.414 nan 8.210 nan 0.000 0.448 676 D N 6.699 127.111 120.400 0.020 0.000 2.347 676 D HA 0.024 4.547 4.640 -0.194 0.000 0.235 676 D C -1.304 175.133 176.300 0.227 0.000 1.149 676 D CA -0.224 53.878 54.000 0.169 0.000 0.850 676 D CB 0.775 41.698 40.800 0.205 0.000 1.061 676 D HN 0.414 nan 8.370 nan 0.000 0.487 677 W N 6.151 127.495 121.300 0.074 0.000 2.319 677 W HA 0.220 4.761 4.660 -0.199 0.000 0.288 677 W C -0.850 175.706 176.519 0.062 0.000 0.959 677 W CA -0.719 56.664 57.345 0.065 0.000 1.784 677 W CB 0.429 29.901 29.460 0.020 0.000 1.848 677 W HN 0.325 nan 8.180 nan 0.000 0.408 678 Q N 2.906 122.951 119.800 0.408 0.000 2.296 678 Q HA 0.198 4.422 4.340 -0.194 0.000 0.257 678 Q C 0.076 176.277 176.000 0.335 0.000 0.942 678 Q CA -0.637 55.320 55.803 0.256 0.000 0.939 678 Q CB 0.884 29.860 28.738 0.396 0.000 1.198 678 Q HN 0.388 nan 8.270 nan 0.000 0.429 679 F N 1.203 121.272 119.950 0.198 0.000 2.943 679 F HA -0.317 4.094 4.527 -0.193 0.000 0.258 679 F C 0.639 176.501 175.800 0.104 0.000 0.995 679 F CA 0.846 58.989 58.000 0.239 0.000 0.896 679 F CB -1.648 37.528 39.000 0.294 0.000 0.821 679 F HN 0.707 nan 8.300 nan 0.000 0.828 680 A N -0.622 122.053 122.820 -0.242 0.000 2.691 680 A HA 0.272 4.475 4.320 -0.194 0.000 0.185 680 A C 1.083 178.347 177.584 -0.534 0.000 1.435 680 A CA 0.252 52.166 52.037 -0.206 0.000 1.075 680 A CB -0.447 18.796 19.000 0.405 0.000 1.297 680 A HN 0.450 nan 8.150 nan 0.000 0.502 681 I N 1.161 121.079 120.570 -1.088 0.000 2.546 681 I HA -0.162 3.892 4.170 -0.194 0.000 0.255 681 I C 2.238 178.062 176.117 -0.488 0.000 1.163 681 I CA 1.570 62.148 61.300 -1.203 0.000 1.457 681 I CB -0.112 37.033 38.000 -1.425 0.000 1.092 681 I HN 0.614 nan 8.210 nan 0.000 0.434 682 H N -1.152 117.787 119.070 -0.218 0.000 2.543 682 H HA -0.180 4.258 4.556 -0.196 0.000 0.286 682 H C 1.132 176.468 175.328 0.013 0.000 1.037 682 H CA 1.011 57.014 56.048 -0.075 0.000 1.250 682 H CB -0.827 28.821 29.762 -0.191 0.000 1.373 682 H HN 0.489 nan 8.280 nan 0.000 0.580 683 Y N 0.629 121.043 120.300 0.190 0.000 2.500 683 Y HA 0.103 4.536 4.550 -0.194 0.000 0.270 683 Y C 2.005 178.114 175.900 0.348 0.000 1.134 683 Y CA 0.137 58.384 58.100 0.246 0.000 1.293 683 Y CB 0.810 39.386 38.460 0.192 0.000 1.063 683 Y HN 0.173 nan 8.280 nan 0.000 0.534 684 S N -1.188 114.804 115.700 0.488 0.000 2.593 684 S HA 0.093 4.447 4.470 -0.194 0.000 0.235 684 S C -0.181 174.704 174.600 0.475 0.000 1.059 684 S CA -0.430 58.030 58.200 0.433 0.000 0.953 684 S CB 0.137 63.595 63.200 0.430 0.000 0.897 684 S HN 0.199 nan 8.310 nan 0.000 0.507 685 F N 5.054 125.165 119.950 0.269 0.000 2.464 685 F HA 0.383 4.797 4.527 -0.189 0.000 0.353 685 F C 0.130 176.003 175.800 0.121 0.000 1.191 685 F CA 0.020 58.155 58.000 0.225 0.000 1.147 685 F CB -0.005 39.057 39.000 0.104 0.000 1.294 685 F HN 0.165 nan 8.300 nan 0.000 0.583 686 H N 6.992 125.833 119.070 -0.382 0.000 3.086 686 H HA 0.225 4.664 4.556 -0.195 0.000 0.353 686 H C -2.517 172.042 175.328 -1.281 0.000 1.134 686 H CA -1.606 53.938 56.048 -0.840 0.000 1.248 686 H CB 2.462 31.528 29.762 -1.159 0.000 1.878 686 H HN 0.165 nan 8.280 nan 0.000 0.527 687 P HA -0.202 nan 4.420 nan 0.000 0.218 687 P C 1.422 178.238 177.300 -0.806 0.000 1.147 687 P CA 1.101 63.216 63.100 -1.642 0.000 0.827 687 P CB 0.307 31.394 31.700 -1.022 0.000 0.778 688 R N -1.050 119.169 120.500 -0.467 0.000 2.103 688 R HA -0.156 4.067 4.340 -0.194 0.000 0.242 688 R C 1.851 177.828 176.300 -0.539 0.000 1.142 688 R CA 1.558 57.316 56.100 -0.569 0.000 0.960 688 R CB -1.724 28.007 30.300 -0.948 0.000 0.858 688 R HN 0.480 nan 8.270 nan 0.000 0.439 689 H N -1.675 117.262 119.070 -0.223 0.000 2.652 689 H HA 0.138 4.577 4.556 -0.195 0.000 0.274 689 H C 1.395 176.687 175.328 -0.060 0.000 1.021 689 H CA -0.232 55.751 56.048 -0.109 0.000 1.187 689 H CB 0.113 29.865 29.762 -0.017 0.000 1.505 689 H HN 0.116 nan 8.280 nan 0.000 0.530 690 Y N 2.001 122.198 120.300 -0.173 0.000 2.081 690 Y HA -0.216 4.218 4.550 -0.193 0.000 0.280 690 Y C 2.814 178.576 175.900 -0.229 0.000 1.163 690 Y CA 0.818 58.760 58.100 -0.265 0.000 1.135 690 Y CB -1.110 37.178 38.460 -0.287 0.000 0.970 690 Y HN 0.200 nan 8.280 nan 0.000 0.498 691 A N -0.338 122.511 122.820 0.049 0.000 1.873 691 A HA -0.244 3.959 4.320 -0.194 0.000 0.218 691 A C 2.411 179.967 177.584 -0.046 0.000 1.193 691 A CA 2.852 54.910 52.037 0.035 0.000 0.629 691 A CB -1.317 17.715 19.000 0.053 0.000 0.826 691 A HN 0.463 nan 8.150 nan 0.000 0.447 692 T N -0.831 113.712 114.554 -0.018 0.000 2.812 692 T HA -0.040 4.193 4.350 -0.194 0.000 0.264 692 T C 1.871 176.521 174.700 -0.083 0.000 1.042 692 T CA 1.315 63.403 62.100 -0.019 0.000 1.140 692 T CB -0.280 68.605 68.868 0.027 0.000 0.870 692 T HN 0.131 nan 8.240 nan 0.000 0.445 693 V N 1.723 121.582 119.914 -0.092 0.000 2.427 693 V HA -0.128 3.875 4.120 -0.194 0.000 0.248 693 V C 2.517 178.458 176.094 -0.256 0.000 1.051 693 V CA 1.260 63.477 62.300 -0.138 0.000 1.048 693 V CB -0.463 31.382 31.823 0.036 0.000 0.666 693 V HN 0.429 nan 8.190 nan 0.000 0.456 694 M N -0.292 119.054 119.600 -0.424 0.000 2.156 694 M HA -0.063 4.300 4.480 -0.194 0.000 0.264 694 M C 2.107 178.172 176.300 -0.391 0.000 1.067 694 M CA 1.348 56.233 55.300 -0.692 0.000 1.131 694 M CB -1.635 29.994 32.600 -1.617 0.000 1.368 694 M HN 0.349 nan 8.290 nan 0.000 0.416 695 N N 1.329 119.873 118.700 -0.260 0.000 2.094 695 N HA -0.166 4.458 4.740 -0.194 0.000 0.191 695 N C 1.379 176.903 175.510 0.024 0.000 1.023 695 N CA 1.246 54.288 53.050 -0.012 0.000 0.857 695 N CB -0.578 37.935 38.487 0.044 0.000 1.013 695 N HN 0.383 nan 8.380 nan 0.000 0.426 696 N N 1.058 119.744 118.700 -0.022 0.000 2.084 696 N HA -0.070 4.553 4.740 -0.194 0.000 0.190 696 N C 2.016 177.560 175.510 0.056 0.000 1.030 696 N CA 0.568 53.641 53.050 0.038 0.000 0.849 696 N CB -0.591 37.854 38.487 -0.070 0.000 1.012 696 N HN 0.264 nan 8.380 nan 0.000 0.423 697 L N 1.099 122.297 121.223 -0.040 0.000 2.042 697 L HA -0.171 4.053 4.340 -0.194 0.000 0.210 697 L C 2.466 179.489 176.870 0.254 0.000 1.076 697 L CA 1.430 56.286 54.840 0.026 0.000 0.749 697 L CB -0.537 41.411 42.059 -0.186 0.000 0.893 697 L HN 0.270 nan 8.230 nan 0.000 0.432 698 S N -1.148 114.707 115.700 0.258 0.000 2.387 698 S HA -0.218 4.136 4.470 -0.194 0.000 0.226 698 S C 1.796 176.502 174.600 0.176 0.000 1.026 698 S CA 1.061 59.429 58.200 0.280 0.000 0.972 698 S CB -0.280 63.077 63.200 0.262 0.000 0.814 698 S HN 0.408 nan 8.310 nan 0.000 0.477 699 E N 0.817 121.113 120.200 0.160 0.000 2.150 699 E HA 0.089 4.322 4.350 -0.194 0.000 0.193 699 E C 1.548 178.249 176.600 0.169 0.000 0.985 699 E CA 0.779 57.269 56.400 0.149 0.000 0.814 699 E CB -0.081 29.710 29.700 0.151 0.000 0.752 699 E HN 0.534 nan 8.360 nan 0.000 0.466 700 L N -0.012 121.338 121.223 0.210 0.000 2.640 700 L HA 0.151 4.374 4.340 -0.194 0.000 0.230 700 L C 0.025 177.070 176.870 0.292 0.000 1.123 700 L CA 0.027 55.034 54.840 0.277 0.000 0.900 700 L CB 0.822 43.076 42.059 0.325 0.000 1.146 700 L HN -0.081 nan 8.230 nan 0.000 0.484 701 T N 1.087 115.788 114.554 0.245 0.000 2.756 701 T HA 0.549 4.783 4.350 -0.194 0.000 0.290 701 T C 0.416 175.195 174.700 0.132 0.000 0.985 701 T CA -0.462 61.785 62.100 0.246 0.000 0.955 701 T CB 1.652 70.758 68.868 0.395 0.000 0.930 701 T HN 0.185 nan 8.240 nan 0.000 0.451 702 A N 3.505 126.388 122.820 0.105 0.000 2.492 702 A HA 0.469 4.672 4.320 -0.194 0.000 0.236 702 A C 1.014 178.612 177.584 0.023 0.000 1.078 702 A CA -0.471 51.588 52.037 0.036 0.000 0.773 702 A CB -0.057 18.958 19.000 0.026 0.000 1.023 702 A HN 0.930 nan 8.150 nan 0.000 0.504 703 S N 0.520 116.215 115.700 -0.007 0.000 2.564 703 S HA 0.457 4.810 4.470 -0.194 0.000 0.278 703 S C 1.186 175.793 174.600 0.011 0.000 1.333 703 S CA 0.397 58.586 58.200 -0.019 0.000 1.048 703 S CB 0.589 63.773 63.200 -0.027 0.000 0.900 703 S HN 2.607 nan 8.310 nan 0.000 0.505 704 G N 2.107 110.919 108.800 0.019 0.000 2.189 704 G HA2 -0.144 3.699 3.960 -0.194 0.000 0.267 704 G HA3 -0.144 3.699 3.960 -0.194 0.000 0.267 704 G C 0.550 175.499 174.900 0.082 0.000 0.975 704 G CA 0.086 45.216 45.100 0.050 0.000 0.644 704 G HN 1.459 nan 8.290 nan 0.000 0.537 705 G N -0.337 108.520 108.800 0.095 0.000 2.503 705 G HA2 0.530 4.373 3.960 -0.194 0.000 0.257 705 G HA3 0.530 4.373 3.960 -0.194 0.000 0.257 705 G C -0.137 174.869 174.900 0.177 0.000 1.214 705 G CA -0.355 44.827 45.100 0.137 0.000 0.839 705 G HN 0.234 nan 8.290 nan 0.000 0.559 706 K N 0.858 121.343 120.400 0.142 0.000 2.244 706 K HA 0.393 4.596 4.320 -0.194 0.000 0.260 706 K C -0.762 175.901 176.600 0.105 0.000 0.951 706 K CA -0.749 55.588 56.287 0.083 0.000 0.826 706 K CB 2.272 34.712 32.500 -0.101 0.000 1.108 706 K HN 0.194 nan 8.250 nan 0.000 0.433 707 V N 4.565 124.574 119.914 0.158 0.000 2.333 707 V HA 0.308 4.311 4.120 -0.194 0.000 0.274 707 V C 0.139 176.275 176.094 0.069 0.000 1.028 707 V CA -0.822 61.568 62.300 0.151 0.000 0.851 707 V CB 0.494 32.440 31.823 0.204 0.000 1.000 707 V HN 0.498 nan 8.190 nan 0.000 0.456 708 L N 6.683 127.931 121.223 0.043 0.000 2.270 708 L HA 0.561 4.784 4.340 -0.194 0.000 0.286 708 L C -0.358 176.552 176.870 0.066 0.000 1.059 708 L CA -0.032 54.800 54.840 -0.013 0.000 0.839 708 L CB 0.475 42.534 42.059 -0.000 0.000 1.221 708 L HN 0.470 nan 8.230 nan 0.000 0.431 709 I N 2.611 123.202 120.570 0.035 0.000 2.437 709 I HA 0.393 4.446 4.170 -0.194 0.000 0.298 709 I C 0.310 176.418 176.117 -0.015 0.000 0.984 709 I CA -0.230 61.086 61.300 0.027 0.000 1.214 709 I CB 2.236 40.234 38.000 -0.003 0.000 1.365 709 I HN 0.542 nan 8.210 nan 0.000 0.469 710 T N 0.816 115.305 114.554 -0.108 0.000 2.840 710 T HA 0.645 4.879 4.350 -0.194 0.000 0.287 710 T C -0.471 174.075 174.700 -0.256 0.000 0.991 710 T CA -0.643 61.343 62.100 -0.190 0.000 0.964 710 T CB 1.801 70.420 68.868 -0.414 0.000 0.954 710 T HN 0.625 nan 8.240 nan 0.000 0.438 711 T N 2.068 116.595 114.554 -0.044 0.000 2.647 711 T HA 0.635 4.868 4.350 -0.194 0.000 0.295 711 T C -0.660 174.108 174.700 0.113 0.000 1.126 711 T CA -0.899 61.255 62.100 0.091 0.000 1.040 711 T CB 1.333 70.260 68.868 0.098 0.000 1.472 711 T HN 0.700 nan 8.240 nan 0.000 0.500 712 M N 1.547 121.184 119.600 0.062 0.000 2.267 712 M HA 0.391 4.754 4.480 -0.194 0.000 0.303 712 M C -0.617 175.684 176.300 0.001 0.000 1.164 712 M CA -0.536 54.706 55.300 -0.097 0.000 1.060 712 M CB 0.532 33.000 32.600 -0.220 0.000 1.455 712 M HN 0.525 nan 8.290 nan 0.000 0.483 713 D N 0.441 120.835 120.400 -0.010 0.000 2.359 713 D HA 0.293 4.816 4.640 -0.194 0.000 0.230 713 D C 0.879 177.222 176.300 0.072 0.000 1.118 713 D CA -0.029 53.994 54.000 0.038 0.000 0.844 713 D CB 1.212 42.004 40.800 -0.014 0.000 1.059 713 D HN 0.698 nan 8.370 nan 0.000 0.493 714 G N 3.076 111.930 108.800 0.090 0.000 2.448 714 G HA2 -0.205 3.638 3.960 -0.194 0.000 0.218 714 G HA3 -0.205 3.638 3.960 -0.194 0.000 0.218 714 G C 1.024 175.978 174.900 0.090 0.000 1.135 714 G CA 0.331 45.488 45.100 0.094 0.000 0.784 714 G HN 0.479 nan 8.290 nan 0.000 0.543 715 D N 0.507 120.954 120.400 0.079 0.000 2.144 715 D HA -0.019 4.505 4.640 -0.194 0.000 0.200 715 D C 2.408 178.746 176.300 0.063 0.000 0.978 715 D CA 0.655 54.694 54.000 0.065 0.000 0.833 715 D CB 0.161 40.993 40.800 0.052 0.000 0.961 715 D HN 0.097 nan 8.370 nan 0.000 0.470 716 K N 0.563 121.001 120.400 0.063 0.000 2.026 716 K HA -0.058 4.146 4.320 -0.194 0.000 0.208 716 K C 2.275 178.983 176.600 0.181 0.000 1.048 716 K CA 0.613 56.960 56.287 0.100 0.000 0.929 716 K CB -0.562 31.968 32.500 0.051 0.000 0.713 716 K HN 0.257 nan 8.250 nan 0.000 0.439 717 L N 1.690 123.013 121.223 0.167 0.000 2.042 717 L HA -0.193 4.030 4.340 -0.194 0.000 0.210 717 L C 2.510 179.434 176.870 0.091 0.000 1.076 717 L CA 1.642 56.554 54.840 0.121 0.000 0.749 717 L CB -0.657 41.447 42.059 0.075 0.000 0.893 717 L HN 0.228 nan 8.230 nan 0.000 0.432 718 S N -1.000 114.751 115.700 0.086 0.000 2.507 718 S HA -0.114 4.239 4.470 -0.194 0.000 0.235 718 S C 1.634 176.273 174.600 0.065 0.000 0.988 718 S CA 0.603 58.846 58.200 0.072 0.000 0.944 718 S CB -0.211 63.032 63.200 0.071 0.000 0.762 718 S HN 0.430 nan 8.310 nan 0.000 0.526 719 K N 0.501 120.944 120.400 0.073 0.000 2.367 719 K HA 0.330 4.534 4.320 -0.194 0.000 0.194 719 K C 0.002 176.642 176.600 0.065 0.000 1.027 719 K CA -0.218 56.108 56.287 0.064 0.000 1.075 719 K CB -0.004 32.534 32.500 0.063 0.000 0.845 719 K HN 0.369 nan 8.250 nan 0.000 0.529 720 L N 1.894 123.161 121.223 0.073 0.000 2.525 720 L HA -0.054 4.169 4.340 -0.194 0.000 0.278 720 L C 1.430 178.321 176.870 0.034 0.000 1.218 720 L CA 0.540 55.412 54.840 0.054 0.000 0.878 720 L CB 0.475 42.556 42.059 0.037 0.000 1.127 720 L HN 0.230 nan 8.230 nan 0.000 0.492 721 T N -2.707 111.861 114.554 0.023 0.000 3.043 721 T HA 0.271 4.505 4.350 -0.194 0.000 0.272 721 T C -0.311 174.390 174.700 0.001 0.000 0.990 721 T CA -0.152 61.956 62.100 0.014 0.000 0.897 721 T CB -0.022 68.855 68.868 0.014 0.000 1.111 721 T HN 0.757 nan 8.240 nan 0.000 0.529 722 D N -0.973 119.422 120.400 -0.008 0.000 2.725 722 D HA 0.263 4.786 4.640 -0.194 0.000 0.292 722 D C -1.203 175.073 176.300 -0.041 0.000 1.288 722 D CA -0.941 53.045 54.000 -0.023 0.000 0.784 722 D CB 0.730 41.513 40.800 -0.030 0.000 1.308 722 D HN 0.056 nan 8.370 nan 0.000 0.429 723 K N 0.325 120.693 120.400 -0.054 0.000 2.416 723 K HA 0.135 4.339 4.320 -0.194 0.000 0.283 723 K C -0.457 176.064 176.600 -0.131 0.000 1.037 723 K CA -0.220 56.021 56.287 -0.076 0.000 0.995 723 K CB 0.386 32.843 32.500 -0.073 0.000 0.938 723 K HN 0.216 nan 8.250 nan 0.000 0.475 724 K N 2.590 122.887 120.400 -0.173 0.000 2.138 724 K HA 0.291 4.494 4.320 -0.194 0.000 0.263 724 K C -0.685 175.660 176.600 -0.426 0.000 0.965 724 K CA -0.537 55.535 56.287 -0.360 0.000 0.868 724 K CB 2.052 34.304 32.500 -0.414 0.000 1.083 724 K HN 0.541 nan 8.250 nan 0.000 0.443 725 T N 2.803 116.996 114.554 -0.602 0.000 2.937 725 T HA 0.484 4.717 4.350 -0.194 0.000 0.297 725 T C -1.019 173.373 174.700 -0.514 0.000 0.991 725 T CA -0.567 61.282 62.100 -0.417 0.000 0.990 725 T CB 0.208 68.901 68.868 -0.291 0.000 0.991 725 T HN 0.215 nan 8.240 nan 0.000 0.440 726 F N 2.928 122.894 119.950 0.028 0.000 2.436 726 F HA 0.585 4.998 4.527 -0.190 0.000 0.340 726 F C 0.477 176.331 175.800 0.090 0.000 1.113 726 F CA -1.282 56.746 58.000 0.046 0.000 1.022 726 F CB 0.826 39.850 39.000 0.040 0.000 1.128 726 F HN 0.366 nan 8.300 nan 0.000 0.466 727 I N 5.025 125.724 120.570 0.215 0.000 2.416 727 I HA 0.236 4.289 4.170 -0.194 0.000 0.288 727 I C 0.785 176.987 176.117 0.142 0.000 1.051 727 I CA -0.004 61.402 61.300 0.177 0.000 1.375 727 I CB 0.657 38.726 38.000 0.116 0.000 1.407 727 I HN 0.700 nan 8.210 nan 0.000 0.516 728 I N 1.615 122.244 120.570 0.098 0.000 4.026 728 I HA 0.407 4.460 4.170 -0.194 0.000 0.324 728 I C -0.636 175.291 176.117 -0.318 0.000 1.474 728 I CA -0.345 60.913 61.300 -0.071 0.000 1.107 728 I CB 0.075 38.017 38.000 -0.097 0.000 1.345 728 I HN 0.525 nan 8.210 nan 0.000 0.531 729 H N 0.414 119.504 119.070 0.034 0.000 2.954 729 H HA 0.474 4.914 4.556 -0.193 0.000 0.361 729 H C 0.098 175.439 175.328 0.022 0.000 1.122 729 H CA -0.755 55.302 56.048 0.015 0.000 1.217 729 H CB 2.080 31.840 29.762 -0.003 0.000 1.776 729 H HN -0.180 nan 8.280 nan 0.000 0.533 730 K N 1.086 121.567 120.400 0.134 0.000 2.166 730 K HA 0.111 4.314 4.320 -0.194 0.000 0.201 730 K C 0.662 177.307 176.600 0.074 0.000 1.052 730 K CA 0.573 56.910 56.287 0.083 0.000 0.969 730 K CB 0.249 32.780 32.500 0.051 0.000 0.761 730 K HN 0.593 nan 8.250 nan 0.000 0.459 731 N N 0.433 119.180 118.700 0.078 0.000 2.353 731 N HA 0.069 4.692 4.740 -0.194 0.000 0.185 731 N C 0.228 175.742 175.510 0.007 0.000 1.098 731 N CA 0.039 53.112 53.050 0.038 0.000 0.872 731 N CB 0.592 39.098 38.487 0.032 0.000 0.970 731 N HN 0.033 nan 8.380 nan 0.000 0.467 732 L N 1.773 122.991 121.223 -0.008 0.000 2.399 732 L HA 0.383 4.606 4.340 -0.194 0.000 0.266 732 L C -2.103 174.759 176.870 -0.012 0.000 1.114 732 L CA -1.832 52.969 54.840 -0.066 0.000 0.804 732 L CB 0.274 42.205 42.059 -0.213 0.000 1.146 732 L HN -0.217 nan 8.230 nan 0.000 0.451 733 P HA 0.092 nan 4.420 nan 0.000 0.270 733 P C 0.305 177.635 177.300 0.049 0.000 1.223 733 P CA -0.226 62.884 63.100 0.016 0.000 0.785 733 P CB 0.554 32.259 31.700 0.008 0.000 0.923 734 S N 0.029 115.775 115.700 0.077 0.000 2.462 734 S HA -0.147 4.206 4.470 -0.194 0.000 0.243 734 S C 1.548 176.279 174.600 0.218 0.000 1.003 734 S CA 1.718 59.998 58.200 0.133 0.000 0.970 734 S CB -0.844 62.407 63.200 0.085 0.000 0.762 734 S HN 0.624 nan 8.310 nan 0.000 0.510 735 S N 1.028 116.816 115.700 0.147 0.000 2.496 735 S HA 0.113 4.466 4.470 -0.194 0.000 0.224 735 S C 1.052 175.676 174.600 0.040 0.000 0.996 735 S CA 0.096 58.399 58.200 0.172 0.000 0.927 735 S CB -0.049 63.208 63.200 0.095 0.000 0.774 735 S HN 0.615 nan 8.310 nan 0.000 0.524 736 E N 1.160 121.320 120.200 -0.066 0.000 2.641 736 E HA 0.100 4.334 4.350 -0.194 0.000 0.224 736 E C 0.392 176.826 176.600 -0.277 0.000 0.951 736 E CA -0.021 56.224 56.400 -0.259 0.000 1.102 736 E CB 0.157 29.740 29.700 -0.195 0.000 1.091 736 E HN 0.522 nan 8.360 nan 0.000 0.507 737 N N 0.906 119.566 118.700 -0.066 0.000 2.314 737 N HA -0.044 4.579 4.740 -0.194 0.000 0.200 737 N C -0.161 175.486 175.510 0.228 0.000 1.135 737 N CA 0.011 53.124 53.050 0.106 0.000 0.835 737 N CB -0.197 38.378 38.487 0.147 0.000 0.989 737 N HN 0.192 nan 8.380 nan 0.000 0.478 738 Y N -2.601 117.754 120.300 0.090 0.000 2.705 738 Y HA 0.717 5.150 4.550 -0.195 0.000 0.332 738 Y C -0.915 175.011 175.900 0.043 0.000 1.157 738 Y CA -1.712 56.432 58.100 0.073 0.000 1.091 738 Y CB 1.170 39.652 38.460 0.036 0.000 1.301 738 Y HN -0.133 nan 8.280 nan 0.000 0.488 739 M N 2.787 122.611 119.600 0.373 0.000 2.327 739 M HA 0.586 4.949 4.480 -0.194 0.000 0.298 739 M C -1.523 175.042 176.300 0.442 0.000 1.065 739 M CA -0.563 54.924 55.300 0.311 0.000 0.916 739 M CB 2.063 34.777 32.600 0.189 0.000 1.630 739 M HN 0.972 nan 8.290 nan 0.000 0.442 740 S N 3.262 119.187 115.700 0.374 0.000 2.578 740 S HA 0.903 5.256 4.470 -0.194 0.000 0.301 740 S C -0.941 173.763 174.600 0.172 0.000 1.091 740 S CA -0.715 57.620 58.200 0.224 0.000 1.032 740 S CB 1.983 65.285 63.200 0.170 0.000 1.064 740 S HN 0.538 nan 8.310 nan 0.000 0.508 741 V N 1.153 121.121 119.914 0.091 0.000 2.789 741 V HA 0.708 4.712 4.120 -0.194 0.000 0.311 741 V C -0.618 175.474 176.094 -0.004 0.000 1.073 741 V CA -0.602 61.720 62.300 0.036 0.000 0.921 741 V CB 1.697 33.517 31.823 -0.006 0.000 1.009 741 V HN 1.065 nan 8.190 nan 0.000 0.426 742 E N 2.147 122.346 120.200 -0.002 0.000 2.311 742 E HA 0.345 4.578 4.350 -0.194 0.000 0.281 742 E C -1.287 175.315 176.600 0.002 0.000 0.905 742 E CA -0.755 55.641 56.400 -0.006 0.000 0.778 742 E CB 2.057 31.757 29.700 -0.001 0.000 1.240 742 E HN 0.670 nan 8.360 nan 0.000 0.410 743 K N 5.345 125.748 120.400 0.005 0.000 2.312 743 K HA 0.250 4.454 4.320 -0.194 0.000 0.287 743 K C 0.312 176.926 176.600 0.022 0.000 1.062 743 K CA -0.060 56.239 56.287 0.020 0.000 0.934 743 K CB 0.647 33.164 32.500 0.027 0.000 1.027 743 K HN 0.625 nan 8.250 nan 0.000 0.478 744 I N 2.499 123.087 120.570 0.031 0.000 3.790 744 I HA 0.166 4.219 4.170 -0.194 0.000 0.305 744 I C 0.042 176.182 176.117 0.040 0.000 1.253 744 I CA 0.158 61.475 61.300 0.029 0.000 1.355 744 I CB 0.668 38.684 38.000 0.026 0.000 1.137 744 I HN 0.739 nan 8.210 nan 0.000 0.435 745 A N -0.455 122.398 122.820 0.055 0.000 2.540 745 A HA 0.240 4.443 4.320 -0.194 0.000 0.291 745 A C -0.140 177.491 177.584 0.077 0.000 1.083 745 A CA -0.476 51.600 52.037 0.064 0.000 0.650 745 A CB 0.249 19.295 19.000 0.077 0.000 1.292 745 A HN 0.030 nan 8.150 nan 0.000 0.435 746 D N 0.726 121.171 120.400 0.076 0.000 2.126 746 D HA -0.182 4.341 4.640 -0.194 0.000 0.190 746 D C 0.945 177.308 176.300 0.105 0.000 1.001 746 D CA 2.329 56.375 54.000 0.077 0.000 0.841 746 D CB -0.051 40.787 40.800 0.064 0.000 0.949 746 D HN 0.721 nan 8.370 nan 0.000 0.446 747 D N -0.377 120.109 120.400 0.143 0.000 2.340 747 D HA -0.027 4.497 4.640 -0.194 0.000 0.217 747 D C 0.224 176.697 176.300 0.289 0.000 1.081 747 D CA -0.093 54.034 54.000 0.211 0.000 0.842 747 D CB 0.129 41.069 40.800 0.233 0.000 0.934 747 D HN 0.339 nan 8.370 nan 0.000 0.511 748 R N 0.154 120.770 120.500 0.193 0.000 2.643 748 R HA 0.658 4.881 4.340 -0.194 0.000 0.269 748 R C -0.542 175.805 176.300 0.079 0.000 1.037 748 R CA -1.030 55.160 56.100 0.150 0.000 0.894 748 R CB 1.291 31.662 30.300 0.120 0.000 1.238 748 R HN 0.056 nan 8.270 nan 0.000 0.459 749 I N -1.647 118.952 120.570 0.047 0.000 3.067 749 I HA 0.731 4.784 4.170 -0.194 0.000 0.312 749 I C -0.918 175.206 176.117 0.012 0.000 1.073 749 I CA -1.527 59.786 61.300 0.021 0.000 1.016 749 I CB 2.462 40.462 38.000 0.001 0.000 1.227 749 I HN 0.297 nan 8.210 nan 0.000 0.456 750 V N 3.864 123.787 119.914 0.015 0.000 2.350 750 V HA 0.369 4.373 4.120 -0.194 0.000 0.285 750 V C -0.045 176.080 176.094 0.051 0.000 1.014 750 V CA -0.516 61.800 62.300 0.028 0.000 0.831 750 V CB 1.540 33.375 31.823 0.019 0.000 1.000 750 V HN 0.527 nan 8.190 nan 0.000 0.433 751 V N 5.742 125.697 119.914 0.069 0.000 2.472 751 V HA 0.498 4.501 4.120 -0.194 0.000 0.290 751 V C -0.825 175.398 176.094 0.216 0.000 1.037 751 V CA -0.619 61.744 62.300 0.106 0.000 0.908 751 V CB 1.665 33.519 31.823 0.051 0.000 0.985 751 V HN 0.800 nan 8.190 nan 0.000 0.454 752 Y N 4.121 124.464 120.300 0.071 0.000 2.396 752 Y HA 0.484 4.917 4.550 -0.194 0.000 0.332 752 Y C -0.265 175.674 175.900 0.066 0.000 1.034 752 Y CA -0.775 57.363 58.100 0.063 0.000 1.057 752 Y CB 1.714 40.232 38.460 0.096 0.000 1.220 752 Y HN 0.626 nan 8.280 nan 0.000 0.440 753 N N 8.625 127.134 118.700 -0.318 0.000 2.841 753 N HA 0.261 4.884 4.740 -0.194 0.000 0.257 753 N C -2.303 172.824 175.510 -0.639 0.000 1.396 753 N CA -2.526 50.276 53.050 -0.414 0.000 0.823 753 N CB 1.169 39.599 38.487 -0.095 0.000 1.162 753 N HN 0.418 nan 8.380 nan 0.000 0.503 754 P HA -0.183 nan 4.420 nan 0.000 0.219 754 P C 1.106 178.210 177.300 -0.326 0.000 1.144 754 P CA 1.117 63.749 63.100 -0.780 0.000 0.806 754 P CB 0.112 31.345 31.700 -0.777 0.000 0.771 755 S N -1.384 114.137 115.700 -0.300 0.000 2.555 755 S HA -0.044 4.309 4.470 -0.194 0.000 0.230 755 S C 1.541 176.118 174.600 -0.037 0.000 0.978 755 S CA 1.498 59.595 58.200 -0.171 0.000 0.934 755 S CB -1.213 61.889 63.200 -0.164 0.000 0.766 755 S HN 0.388 nan 8.310 nan 0.000 0.533 756 T N -2.659 111.896 114.554 0.001 0.000 3.029 756 T HA 0.442 4.676 4.350 -0.194 0.000 0.256 756 T C 0.270 175.080 174.700 0.182 0.000 0.914 756 T CA -0.452 61.739 62.100 0.152 0.000 0.880 756 T CB -0.197 68.809 68.868 0.231 0.000 1.246 756 T HN 0.276 nan 8.240 nan 0.000 0.523 757 M N 2.535 122.163 119.600 0.046 0.000 2.363 757 M HA 0.482 4.846 4.480 -0.194 0.000 0.343 757 M C 1.555 177.885 176.300 0.050 0.000 1.165 757 M CA -0.618 54.648 55.300 -0.057 0.000 1.046 757 M CB 2.142 34.697 32.600 -0.076 0.000 1.648 757 M HN 0.232 nan 8.290 nan 0.000 0.452 758 S N 0.148 115.818 115.700 -0.051 0.000 2.406 758 S HA -0.011 4.343 4.470 -0.194 0.000 0.228 758 S C 0.802 175.390 174.600 -0.020 0.000 1.020 758 S CA 1.054 59.252 58.200 -0.004 0.000 0.965 758 S CB -0.315 62.867 63.200 -0.030 0.000 0.798 758 S HN 0.912 nan 8.310 nan 0.000 0.488 759 T N -2.253 112.237 114.554 -0.108 0.000 2.749 759 T HA 0.556 4.789 4.350 -0.194 0.000 0.310 759 T C -3.597 170.852 174.700 -0.419 0.000 1.496 759 T CA -1.765 60.149 62.100 -0.309 0.000 1.006 759 T CB 0.945 69.669 68.868 -0.240 0.000 1.457 759 T HN -0.119 nan 8.240 nan 0.000 0.497 760 P HA 0.410 nan 4.420 nan 0.000 0.265 760 P C -1.043 176.165 177.300 -0.153 0.000 1.187 760 P CA -0.171 62.694 63.100 -0.392 0.000 0.766 760 P CB 0.177 31.659 31.700 -0.362 0.000 0.820 761 M N 2.228 121.816 119.600 -0.021 0.000 2.259 761 M HA 0.293 4.656 4.480 -0.194 0.000 0.304 761 M C -0.669 175.698 176.300 0.113 0.000 1.019 761 M CA -0.049 55.265 55.300 0.023 0.000 0.922 761 M CB 1.381 34.000 32.600 0.032 0.000 1.600 761 M HN 0.092 nan 8.290 nan 0.000 0.433 762 T N 4.194 118.803 114.554 0.092 0.000 2.856 762 T HA 0.588 4.822 4.350 -0.194 0.000 0.292 762 T C -0.486 174.291 174.700 0.128 0.000 0.980 762 T CA -0.541 61.596 62.100 0.063 0.000 1.091 762 T CB 0.387 69.253 68.868 -0.004 0.000 0.936 762 T HN 0.690 nan 8.240 nan 0.000 0.503 763 E N 1.687 121.903 120.200 0.027 0.000 2.429 763 E HA 0.398 4.631 4.350 -0.194 0.000 0.276 763 E C -1.510 175.056 176.600 -0.058 0.000 0.953 763 E CA -1.060 55.319 56.400 -0.034 0.000 0.787 763 E CB 1.047 30.659 29.700 -0.147 0.000 1.307 763 E HN 0.538 nan 8.360 nan 0.000 0.458 764 Y N 0.712 121.117 120.300 0.175 0.000 2.299 764 Y HA 0.322 4.755 4.550 -0.196 0.000 0.326 764 Y C 0.514 176.504 175.900 0.150 0.000 1.164 764 Y CA -0.843 57.372 58.100 0.192 0.000 1.234 764 Y CB 1.022 39.647 38.460 0.274 0.000 1.219 764 Y HN 0.291 nan 8.280 nan 0.000 0.497 765 I N 4.818 125.578 120.570 0.318 0.000 2.452 765 I HA 0.100 4.153 4.170 -0.194 0.000 0.287 765 I C -0.397 175.867 176.117 0.244 0.000 1.079 765 I CA 0.195 61.621 61.300 0.211 0.000 1.387 765 I CB 0.247 38.344 38.000 0.161 0.000 1.404 765 I HN 0.382 nan 8.210 nan 0.000 0.522 766 I N 7.262 127.952 120.570 0.200 0.000 2.328 766 I HA 0.293 4.346 4.170 -0.194 0.000 0.287 766 I C -0.057 176.135 176.117 0.124 0.000 1.012 766 I CA -0.747 60.665 61.300 0.186 0.000 1.195 766 I CB 0.856 38.890 38.000 0.057 0.000 1.350 766 I HN 0.483 nan 8.210 nan 0.000 0.464 767 K N 5.514 125.995 120.400 0.136 0.000 2.205 767 K HA 0.209 4.412 4.320 -0.194 0.000 0.279 767 K C 1.014 177.660 176.600 0.078 0.000 1.027 767 K CA -0.607 55.744 56.287 0.106 0.000 0.932 767 K CB 1.906 34.467 32.500 0.102 0.000 1.032 767 K HN 0.462 nan 8.250 nan 0.000 0.466 768 K N 2.266 122.723 120.400 0.095 0.000 2.077 768 K HA -0.289 3.914 4.320 -0.194 0.000 0.213 768 K C 0.951 177.584 176.600 0.055 0.000 1.051 768 K CA 1.990 58.336 56.287 0.099 0.000 0.929 768 K CB 0.075 32.675 32.500 0.167 0.000 0.715 768 K HN 0.479 nan 8.250 nan 0.000 0.451 769 N N 1.153 119.896 118.700 0.071 0.000 2.188 769 N HA -0.118 4.506 4.740 -0.194 0.000 0.184 769 N C 1.254 176.808 175.510 0.074 0.000 1.018 769 N CA 1.268 54.360 53.050 0.070 0.000 0.858 769 N CB -0.335 38.190 38.487 0.064 0.000 0.989 769 N HN 0.272 nan 8.380 nan 0.000 0.426 770 D N 0.858 121.312 120.400 0.091 0.000 2.084 770 D HA -0.091 4.433 4.640 -0.194 0.000 0.196 770 D C 2.032 178.422 176.300 0.149 0.000 0.985 770 D CA 0.460 54.536 54.000 0.126 0.000 0.826 770 D CB -0.318 40.600 40.800 0.197 0.000 0.978 770 D HN 0.220 nan 8.370 nan 0.000 0.456 771 I N 0.722 121.347 120.570 0.091 0.000 2.226 771 I HA -0.249 3.804 4.170 -0.194 0.000 0.245 771 I C 2.162 178.286 176.117 0.013 0.000 1.100 771 I CA 0.893 62.142 61.300 -0.086 0.000 1.374 771 I CB 0.154 37.783 38.000 -0.619 0.000 1.057 771 I HN -0.166 nan 8.210 nan 0.000 0.413 772 V N 1.025 120.966 119.914 0.046 0.000 2.358 772 V HA -0.250 3.753 4.120 -0.194 0.000 0.246 772 V C 2.566 178.753 176.094 0.154 0.000 1.047 772 V CA 1.712 64.109 62.300 0.162 0.000 1.035 772 V CB -0.808 31.109 31.823 0.158 0.000 0.658 772 V HN 0.386 nan 8.190 nan 0.000 0.452 773 R N -0.333 120.231 120.500 0.108 0.000 2.080 773 R HA -0.153 4.070 4.340 -0.194 0.000 0.236 773 R C 2.264 178.615 176.300 0.085 0.000 1.137 773 R CA 1.848 57.999 56.100 0.085 0.000 0.943 773 R CB -0.660 29.672 30.300 0.055 0.000 0.846 773 R HN 0.419 nan 8.270 nan 0.000 0.431 774 V N 0.393 120.344 119.914 0.061 0.000 2.295 774 V HA -0.233 3.770 4.120 -0.194 0.000 0.246 774 V C 2.040 178.198 176.094 0.107 0.000 1.049 774 V CA 1.764 64.071 62.300 0.011 0.000 1.024 774 V CB -0.584 31.083 31.823 -0.260 0.000 0.648 774 V HN 0.205 nan 8.190 nan 0.000 0.447 775 F N 0.891 120.782 119.950 -0.099 0.000 2.250 775 F HA -0.170 4.245 4.527 -0.187 0.000 0.301 775 F C 2.294 178.158 175.800 0.106 0.000 1.077 775 F CA 1.580 59.485 58.000 -0.157 0.000 1.348 775 F CB -0.408 38.100 39.000 -0.819 0.000 1.040 775 F HN 0.240 nan 8.300 nan 0.000 0.509 776 N N 0.253 119.097 118.700 0.241 0.000 2.142 776 N HA -0.141 4.482 4.740 -0.194 0.000 0.186 776 N C 1.623 177.197 175.510 0.107 0.000 1.023 776 N CA 1.226 54.386 53.050 0.184 0.000 0.852 776 N CB -0.491 38.078 38.487 0.136 0.000 0.998 776 N HN 0.326 nan 8.380 nan 0.000 0.424 777 E N -0.538 119.697 120.200 0.057 0.000 2.171 777 E HA -0.187 4.046 4.350 -0.194 0.000 0.197 777 E C 0.471 176.882 176.600 -0.314 0.000 0.997 777 E CA 1.106 57.420 56.400 -0.142 0.000 0.810 777 E CB -0.161 29.405 29.700 -0.223 0.000 0.738 777 E HN 0.547 nan 8.360 nan 0.000 0.467 778 Y N -0.715 119.604 120.300 0.032 0.000 2.571 778 Y HA 0.306 4.738 4.550 -0.196 0.000 0.275 778 Y C 1.130 177.050 175.900 0.034 0.000 1.179 778 Y CA 0.177 58.309 58.100 0.055 0.000 1.242 778 Y CB 0.972 39.477 38.460 0.075 0.000 1.126 778 Y HN 0.028 nan 8.280 nan 0.000 0.524 779 G N 0.199 109.061 108.800 0.102 0.000 2.204 779 G HA2 -0.285 3.559 3.960 -0.194 0.000 0.244 779 G HA3 -0.285 3.559 3.960 -0.194 0.000 0.244 779 G C -0.561 174.265 174.900 -0.124 0.000 1.062 779 G CA -0.482 44.597 45.100 -0.035 0.000 0.798 779 G HN 0.257 nan 8.290 nan 0.000 0.496 780 F N 0.010 120.049 119.950 0.148 0.000 2.460 780 F HA 0.552 4.960 4.527 -0.199 0.000 0.341 780 F C 0.665 176.640 175.800 0.292 0.000 1.130 780 F CA -0.880 57.255 58.000 0.226 0.000 0.962 780 F CB 2.099 41.270 39.000 0.286 0.000 1.171 780 F HN 0.311 nan 8.300 nan 0.000 0.436 781 V N 2.576 122.746 119.914 0.426 0.000 2.481 781 V HA 0.489 4.493 4.120 -0.194 0.000 0.286 781 V C -0.347 175.993 176.094 0.410 0.000 1.042 781 V CA -1.000 61.514 62.300 0.357 0.000 0.928 781 V CB 1.451 33.388 31.823 0.191 0.000 0.986 781 V HN 0.613 nan 8.190 nan 0.000 0.462 782 L N 4.779 126.183 121.223 0.302 0.000 2.530 782 L HA 0.284 4.507 4.340 -0.194 0.000 0.273 782 L C 0.761 177.588 176.870 -0.073 0.000 1.141 782 L CA 0.743 55.517 54.840 -0.110 0.000 0.905 782 L CB 1.104 43.094 42.059 -0.116 0.000 1.202 782 L HN 0.644 nan 8.230 nan 0.000 0.473 783 V N 3.732 123.573 119.914 -0.122 0.000 3.661 783 V HA 0.300 4.304 4.120 -0.194 0.000 0.271 783 V C -0.466 175.609 176.094 -0.032 0.000 1.315 783 V CA 0.518 62.801 62.300 -0.027 0.000 1.072 783 V CB 0.059 31.902 31.823 0.034 0.000 0.830 783 V HN 0.970 nan 8.190 nan 0.000 0.443 784 D N -0.012 120.323 120.400 -0.108 0.000 2.804 784 D HA 0.310 4.833 4.640 -0.194 0.000 0.209 784 D C -1.269 174.939 176.300 -0.152 0.000 1.314 784 D CA -0.241 53.717 54.000 -0.071 0.000 0.894 784 D CB 1.210 42.029 40.800 0.032 0.000 1.615 784 D HN 0.132 nan 8.370 nan 0.000 0.571 785 N N 2.976 121.593 118.700 -0.140 0.000 2.478 785 N HA 0.693 5.317 4.740 -0.194 0.000 0.291 785 N C -2.204 173.200 175.510 -0.177 0.000 1.090 785 N CA -0.504 52.414 53.050 -0.220 0.000 0.911 785 N CB 1.837 40.216 38.487 -0.180 0.000 1.546 785 N HN 0.274 nan 8.380 nan 0.000 0.500 786 V N 2.402 122.194 119.914 -0.204 0.000 3.174 786 V HA 0.353 4.356 4.120 -0.194 0.000 0.280 786 V C -1.756 174.301 176.094 -0.061 0.000 1.554 786 V CA -0.789 61.443 62.300 -0.114 0.000 1.016 786 V CB 1.919 33.696 31.823 -0.077 0.000 1.197 786 V HN 0.871 nan 8.190 nan 0.000 0.453 787 D N 3.232 123.634 120.400 0.004 0.000 2.340 787 D HA 0.243 4.767 4.640 -0.194 0.000 0.251 787 D C 0.607 177.056 176.300 0.248 0.000 1.080 787 D CA -0.323 53.754 54.000 0.127 0.000 0.971 787 D CB 1.483 42.311 40.800 0.047 0.000 1.137 787 D HN 0.318 nan 8.370 nan 0.000 0.475 788 F N 0.696 120.666 119.950 0.032 0.000 2.163 788 F HA 0.022 4.451 4.527 -0.163 0.000 0.297 788 F C 2.747 178.574 175.800 0.045 0.000 1.094 788 F CA 0.967 59.003 58.000 0.060 0.000 1.290 788 F CB -1.277 37.788 39.000 0.108 0.000 1.017 788 F HN 0.593 nan 8.300 nan 0.000 0.483 789 A N -0.423 122.538 122.820 0.235 0.000 1.948 789 A HA -0.211 3.992 4.320 -0.194 0.000 0.220 789 A C 2.276 179.903 177.584 0.071 0.000 1.177 789 A CA 2.399 54.507 52.037 0.119 0.000 0.636 789 A CB -1.322 17.716 19.000 0.064 0.000 0.815 789 A HN 0.371 nan 8.150 nan 0.000 0.449 790 T N 0.310 114.900 114.554 0.059 0.000 2.701 790 T HA -0.095 4.138 4.350 -0.194 0.000 0.263 790 T C 1.796 176.511 174.700 0.025 0.000 1.040 790 T CA 1.539 63.654 62.100 0.026 0.000 1.147 790 T CB -0.449 68.425 68.868 0.009 0.000 0.865 790 T HN 0.448 nan 8.240 nan 0.000 0.426 791 I N 1.065 121.653 120.570 0.031 0.000 2.151 791 I HA -0.186 3.868 4.170 -0.194 0.000 0.243 791 I C 2.173 178.325 176.117 0.060 0.000 1.080 791 I CA 1.069 62.384 61.300 0.024 0.000 1.339 791 I CB -0.459 37.529 38.000 -0.020 0.000 1.039 791 I HN 0.197 nan 8.210 nan 0.000 0.409 792 I N 0.344 120.952 120.570 0.063 0.000 2.252 792 I HA -0.217 3.836 4.170 -0.194 0.000 0.245 792 I C 2.573 178.682 176.117 -0.012 0.000 1.102 792 I CA 1.372 62.684 61.300 0.019 0.000 1.385 792 I CB -1.315 36.695 38.000 0.016 0.000 1.064 792 I HN 0.271 nan 8.210 nan 0.000 0.414 793 E N 1.718 121.920 120.200 0.003 0.000 2.085 793 E HA -0.211 4.023 4.350 -0.194 0.000 0.194 793 E C 2.239 178.833 176.600 -0.009 0.000 0.994 793 E CA 1.428 57.823 56.400 -0.008 0.000 0.801 793 E CB -0.188 29.511 29.700 -0.002 0.000 0.743 793 E HN 0.321 nan 8.360 nan 0.000 0.453 794 R N -0.598 119.902 120.500 0.001 0.000 2.285 794 R HA 0.071 4.294 4.340 -0.194 0.000 0.213 794 R C 2.005 178.314 176.300 0.015 0.000 1.068 794 R CA 1.052 57.153 56.100 0.001 0.000 1.004 794 R CB 0.012 30.310 30.300 -0.003 0.000 0.873 794 R HN 0.018 nan 8.270 nan 0.000 0.467 795 S N -0.113 115.598 115.700 0.018 0.000 2.492 795 S HA 0.089 4.442 4.470 -0.194 0.000 0.218 795 S C 1.247 175.838 174.600 -0.016 0.000 1.016 795 S CA 0.055 58.276 58.200 0.035 0.000 0.916 795 S CB 0.353 63.553 63.200 -0.001 0.000 0.791 795 S HN 0.221 nan 8.310 nan 0.000 0.513 796 K N 1.866 122.234 120.400 -0.055 0.000 2.015 796 K HA -0.150 4.054 4.320 -0.194 0.000 0.216 796 K C 1.992 178.553 176.600 -0.065 0.000 1.052 796 K CA 1.255 57.494 56.287 -0.080 0.000 0.937 796 K CB -0.205 32.257 32.500 -0.063 0.000 0.719 796 K HN 0.182 nan 8.250 nan 0.000 0.446 797 K N -0.041 120.345 120.400 -0.023 0.000 2.103 797 K HA -0.178 4.025 4.320 -0.194 0.000 0.207 797 K C 2.113 178.714 176.600 0.002 0.000 1.048 797 K CA 1.362 57.640 56.287 -0.014 0.000 0.930 797 K CB -0.229 32.275 32.500 0.006 0.000 0.716 797 K HN 0.094 nan 8.250 nan 0.000 0.444 798 F N 1.852 121.727 119.950 -0.124 0.000 2.084 798 F HA -0.170 4.253 4.527 -0.174 0.000 0.296 798 F C 1.923 177.589 175.800 -0.223 0.000 1.111 798 F CA 1.058 58.963 58.000 -0.159 0.000 1.224 798 F CB -0.213 38.693 39.000 -0.158 0.000 0.991 798 F HN -0.138 nan 8.300 nan 0.000 0.471 799 I N 0.962 121.297 120.570 -0.393 0.000 2.286 799 I HA -0.292 3.762 4.170 -0.194 0.000 0.248 799 I C 1.790 177.671 176.117 -0.392 0.000 1.115 799 I CA 1.242 62.222 61.300 -0.533 0.000 1.392 799 I CB -1.537 36.238 38.000 -0.375 0.000 1.065 799 I HN 0.283 nan 8.210 nan 0.000 0.418 800 N N 0.591 119.136 118.700 -0.259 0.000 2.376 800 N HA -0.016 4.607 4.740 -0.194 0.000 0.177 800 N C 1.594 176.997 175.510 -0.178 0.000 1.024 800 N CA 0.988 53.927 53.050 -0.185 0.000 0.893 800 N CB 0.162 38.575 38.487 -0.123 0.000 0.980 800 N HN 0.383 nan 8.380 nan 0.000 0.439 801 G N 0.363 109.043 108.800 -0.200 0.000 3.199 801 G HA2 0.304 4.147 3.960 -0.194 0.000 0.184 801 G HA3 0.304 4.147 3.960 -0.194 0.000 0.184 801 G C 1.093 175.869 174.900 -0.206 0.000 1.974 801 G CA 0.556 45.566 45.100 -0.151 0.000 0.885 801 G HN 0.220 nan 8.290 nan 0.000 0.575 802 A N 0.367 123.086 122.820 -0.168 0.000 2.172 802 A HA 0.102 4.306 4.320 -0.194 0.000 0.216 802 A C 2.469 179.910 177.584 -0.240 0.000 1.154 802 A CA 2.075 54.048 52.037 -0.107 0.000 0.701 802 A CB -0.665 18.376 19.000 0.070 0.000 0.789 802 A HN 0.872 nan 8.150 nan 0.000 0.465 803 S N -1.020 114.252 115.700 -0.713 0.000 2.500 803 S HA -0.126 4.227 4.470 -0.194 0.000 0.239 803 S C 1.595 176.060 174.600 -0.226 0.000 0.989 803 S CA 1.601 59.306 58.200 -0.825 0.000 0.951 803 S CB -1.019 61.178 63.200 -1.672 0.000 0.759 803 S HN 0.453 nan 8.310 nan 0.000 0.523 804 T N 2.713 117.160 114.554 -0.179 0.000 2.849 804 T HA 0.029 4.263 4.350 -0.194 0.000 0.270 804 T C 1.615 176.319 174.700 0.006 0.000 1.066 804 T CA 1.349 63.416 62.100 -0.054 0.000 1.130 804 T CB -0.365 68.462 68.868 -0.068 0.000 0.864 804 T HN 0.368 nan 8.240 nan 0.000 0.481 805 M N 0.785 120.391 119.600 0.009 0.000 2.557 805 M HA 0.135 4.498 4.480 -0.194 0.000 0.259 805 M C 0.813 177.157 176.300 0.073 0.000 1.086 805 M CA 0.601 55.924 55.300 0.039 0.000 1.096 805 M CB -0.678 31.948 32.600 0.042 0.000 1.424 805 M HN 0.083 nan 8.290 nan 0.000 0.488 806 E N 1.446 121.720 120.200 0.123 0.000 2.360 806 E HA 0.004 4.237 4.350 -0.194 0.000 0.269 806 E C 0.208 176.849 176.600 0.067 0.000 1.022 806 E CA 0.311 56.789 56.400 0.129 0.000 0.887 806 E CB 0.838 30.666 29.700 0.214 0.000 0.990 806 E HN 0.173 nan 8.360 nan 0.000 0.426 807 D N 1.981 122.405 120.400 0.040 0.000 2.380 807 D HA -0.040 4.483 4.640 -0.194 0.000 0.212 807 D C 0.397 176.698 176.300 0.002 0.000 1.021 807 D CA -0.030 53.982 54.000 0.020 0.000 0.884 807 D CB 0.344 41.155 40.800 0.019 0.000 1.001 807 D HN 0.143 nan 8.370 nan 0.000 0.506 808 R N 2.368 122.862 120.500 -0.010 0.000 2.513 808 R HA -0.012 4.212 4.340 -0.194 0.000 0.333 808 R C -1.816 174.454 176.300 -0.050 0.000 0.925 808 R CA -0.722 55.359 56.100 -0.033 0.000 1.072 808 R CB 0.382 30.646 30.300 -0.059 0.000 0.914 808 R HN -0.090 nan 8.270 nan 0.000 0.408 809 P HA -0.260 nan 4.420 nan 0.000 0.216 809 P C 0.737 178.013 177.300 -0.042 0.000 1.154 809 P CA 2.140 65.226 63.100 -0.023 0.000 0.865 809 P CB 0.048 31.746 31.700 -0.004 0.000 0.789 810 S N -0.992 114.673 115.700 -0.059 0.000 2.338 810 S HA -0.184 4.169 4.470 -0.194 0.000 0.218 810 S C 2.093 176.601 174.600 -0.153 0.000 1.032 810 S CA 2.226 60.378 58.200 -0.080 0.000 0.999 810 S CB -2.244 60.907 63.200 -0.080 0.000 0.905 810 S HN 0.320 nan 8.310 nan 0.000 0.439 811 T N 0.585 114.977 114.554 -0.269 0.000 2.746 811 T HA -0.035 4.198 4.350 -0.194 0.000 0.267 811 T C 2.011 176.435 174.700 -0.461 0.000 1.039 811 T CA 0.833 62.671 62.100 -0.437 0.000 1.142 811 T CB -0.558 68.005 68.868 -0.508 0.000 0.866 811 T HN 0.206 nan 8.240 nan 0.000 0.444 812 R N 1.822 122.178 120.500 -0.239 0.000 2.133 812 R HA -0.160 4.063 4.340 -0.194 0.000 0.245 812 R C 2.143 178.419 176.300 -0.040 0.000 1.137 812 R CA 2.314 58.359 56.100 -0.092 0.000 0.947 812 R CB -0.889 29.394 30.300 -0.028 0.000 0.865 812 R HN 0.633 nan 8.270 nan 0.000 0.437 813 N N -0.564 118.120 118.700 -0.027 0.000 2.446 813 N HA -0.081 4.542 4.740 -0.194 0.000 0.179 813 N C 1.323 176.869 175.510 0.059 0.000 1.054 813 N CA 0.274 53.334 53.050 0.018 0.000 0.905 813 N CB -0.103 38.395 38.487 0.020 0.000 0.973 813 N HN 0.125 nan 8.380 nan 0.000 0.448 814 F N 0.865 120.735 119.950 -0.133 0.000 2.128 814 F HA 0.017 4.421 4.527 -0.206 0.000 0.295 814 F C 1.475 177.322 175.800 0.078 0.000 1.100 814 F CA 1.298 59.249 58.000 -0.081 0.000 1.260 814 F CB -0.404 38.465 39.000 -0.218 0.000 1.009 814 F HN -0.036 nan 8.300 nan 0.000 0.476 815 F N 0.629 120.535 119.950 -0.072 0.000 2.134 815 F HA -0.180 4.226 4.527 -0.201 0.000 0.299 815 F C 2.497 178.184 175.800 -0.189 0.000 1.097 815 F CA 0.719 58.601 58.000 -0.196 0.000 1.264 815 F CB -0.496 38.449 39.000 -0.093 0.000 1.001 815 F HN -0.021 nan 8.300 nan 0.000 0.479 816 E N 0.860 121.101 120.200 0.069 0.000 2.070 816 E HA -0.242 3.991 4.350 -0.194 0.000 0.197 816 E C 2.329 178.906 176.600 -0.037 0.000 1.004 816 E CA 1.296 57.699 56.400 0.005 0.000 0.805 816 E CB -0.627 29.079 29.700 0.010 0.000 0.744 816 E HN 0.476 nan 8.360 nan 0.000 0.451 817 L N 1.118 122.312 121.223 -0.049 0.000 2.046 817 L HA -0.176 4.047 4.340 -0.194 0.000 0.208 817 L C 2.225 179.028 176.870 -0.112 0.000 1.077 817 L CA 0.873 55.676 54.840 -0.062 0.000 0.747 817 L CB -0.350 41.686 42.059 -0.038 0.000 0.896 817 L HN 0.115 nan 8.230 nan 0.000 0.432 818 N N -0.162 118.422 118.700 -0.193 0.000 2.270 818 N HA -0.157 4.467 4.740 -0.194 0.000 0.181 818 N C 1.921 177.307 175.510 -0.207 0.000 1.016 818 N CA 0.774 53.675 53.050 -0.248 0.000 0.870 818 N CB -0.023 38.218 38.487 -0.410 0.000 0.979 818 N HN 0.269 nan 8.380 nan 0.000 0.431 819 R N 0.576 120.978 120.500 -0.164 0.000 2.096 819 R HA -0.058 4.165 4.340 -0.194 0.000 0.235 819 R C 2.148 178.385 176.300 -0.105 0.000 1.127 819 R CA 1.592 57.607 56.100 -0.141 0.000 0.968 819 R CB -0.392 29.839 30.300 -0.114 0.000 0.861 819 R HN 0.146 nan 8.270 nan 0.000 0.440 820 G N -0.493 108.258 108.800 -0.083 0.000 2.430 820 G HA2 -0.156 3.688 3.960 -0.194 0.000 0.216 820 G HA3 -0.156 3.688 3.960 -0.194 0.000 0.216 820 G C 1.434 176.297 174.900 -0.061 0.000 1.146 820 G CA 0.534 45.598 45.100 -0.060 0.000 0.793 820 G HN 0.451 nan 8.290 nan 0.000 0.537 821 A N 1.921 124.695 122.820 -0.078 0.000 1.841 821 A HA -0.111 4.093 4.320 -0.194 0.000 0.216 821 A C 2.429 179.969 177.584 -0.075 0.000 1.199 821 A CA 1.879 53.871 52.037 -0.076 0.000 0.621 821 A CB -0.697 18.247 19.000 -0.093 0.000 0.835 821 A HN 0.787 nan 8.150 nan 0.000 0.445 822 I N -2.512 117.999 120.570 -0.099 0.000 2.567 822 I HA -0.132 3.921 4.170 -0.194 0.000 0.257 822 I C 1.957 178.036 176.117 -0.065 0.000 1.184 822 I CA 2.322 63.570 61.300 -0.087 0.000 1.451 822 I CB -0.221 37.709 38.000 -0.118 0.000 1.089 822 I HN 0.353 nan 8.210 nan 0.000 0.441 823 K N 0.893 121.255 120.400 -0.063 0.000 2.426 823 K HA 0.060 4.263 4.320 -0.194 0.000 0.193 823 K C 0.395 176.975 176.600 -0.033 0.000 1.028 823 K CA -0.061 56.197 56.287 -0.048 0.000 1.047 823 K CB 0.134 32.602 32.500 -0.052 0.000 0.821 823 K HN 0.439 nan 8.250 nan 0.000 0.513 824 C N 3.579 122.859 119.300 -0.032 0.000 2.520 824 C HA 0.214 4.558 4.460 -0.194 0.000 0.369 824 C C -0.134 174.849 174.990 -0.012 0.000 1.244 824 C CA -0.744 58.262 59.018 -0.021 0.000 1.677 824 C CB -0.942 26.784 27.740 -0.024 0.000 2.324 824 C HN 0.373 nan 8.230 nan 0.000 0.557 825 E N 2.306 122.503 120.200 -0.006 0.000 2.254 825 E HA 0.540 4.773 4.350 -0.194 0.000 0.261 825 E C 1.089 177.695 176.600 0.010 0.000 1.051 825 E CA 0.531 56.932 56.400 0.002 0.000 0.902 825 E CB 1.069 30.769 29.700 -0.000 0.000 1.168 825 E HN 0.992 nan 8.360 nan 0.000 0.423 826 G N -0.246 108.564 108.800 0.016 0.000 2.258 826 G HA2 -0.241 3.602 3.960 -0.194 0.000 0.233 826 G HA3 -0.241 3.602 3.960 -0.194 0.000 0.233 826 G C 0.251 175.171 174.900 0.034 0.000 1.006 826 G CA 0.275 45.389 45.100 0.023 0.000 0.620 826 G HN 0.280 nan 8.290 nan 0.000 0.511 827 L N 0.806 122.049 121.223 0.034 0.000 2.431 827 L HA 0.499 4.722 4.340 -0.194 0.000 0.260 827 L C 0.486 177.399 176.870 0.072 0.000 1.098 827 L CA -0.677 54.193 54.840 0.050 0.000 0.800 827 L CB 0.581 42.658 42.059 0.029 0.000 1.210 827 L HN -0.034 nan 8.230 nan 0.000 0.465 828 D N 0.050 120.520 120.400 0.116 0.000 2.388 828 D HA 0.050 4.573 4.640 -0.194 0.000 0.221 828 D C 1.724 178.121 176.300 0.162 0.000 1.133 828 D CA 0.150 54.258 54.000 0.179 0.000 0.831 828 D CB 0.794 41.777 40.800 0.306 0.000 0.962 828 D HN 0.215 nan 8.370 nan 0.000 0.502 829 V N 1.294 121.256 119.914 0.080 0.000 2.252 829 V HA -0.302 3.701 4.120 -0.194 0.000 0.249 829 V C 2.596 178.712 176.094 0.036 0.000 1.056 829 V CA 1.970 64.289 62.300 0.031 0.000 1.022 829 V CB -0.359 31.465 31.823 0.001 0.000 0.641 829 V HN 0.277 nan 8.190 nan 0.000 0.445 830 E N -0.230 119.998 120.200 0.048 0.000 2.070 830 E HA -0.339 3.894 4.350 -0.194 0.000 0.197 830 E C 1.939 178.573 176.600 0.057 0.000 1.004 830 E CA 2.016 58.444 56.400 0.046 0.000 0.805 830 E CB -0.162 29.561 29.700 0.038 0.000 0.744 830 E HN 0.726 nan 8.360 nan 0.000 0.451 831 D N -0.543 119.912 120.400 0.092 0.000 2.144 831 D HA -0.151 4.372 4.640 -0.194 0.000 0.200 831 D C 1.959 178.320 176.300 0.103 0.000 0.978 831 D CA 0.613 54.689 54.000 0.128 0.000 0.833 831 D CB -0.028 40.920 40.800 0.248 0.000 0.961 831 D HN 0.164 nan 8.370 nan 0.000 0.470 832 L N 0.338 121.532 121.223 -0.048 0.000 2.083 832 L HA -0.036 4.187 4.340 -0.194 0.000 0.209 832 L C 1.849 178.705 176.870 -0.022 0.000 1.083 832 L CA 1.486 56.121 54.840 -0.341 0.000 0.752 832 L CB -0.631 41.081 42.059 -0.578 0.000 0.899 832 L HN 0.186 nan 8.230 nan 0.000 0.433 833 L N -0.422 120.838 121.223 0.061 0.000 2.191 833 L HA -0.181 4.042 4.340 -0.194 0.000 0.212 833 L C 2.543 179.473 176.870 0.100 0.000 1.103 833 L CA 1.295 56.227 54.840 0.154 0.000 0.769 833 L CB -0.745 41.404 42.059 0.150 0.000 0.908 833 L HN 0.521 nan 8.230 nan 0.000 0.438 834 S N -1.509 114.191 115.700 0.001 0.000 2.507 834 S HA -0.164 4.189 4.470 -0.194 0.000 0.235 834 S C 1.594 176.040 174.600 -0.257 0.000 0.988 834 S CA 0.595 58.725 58.200 -0.117 0.000 0.944 834 S CB -0.562 62.523 63.200 -0.192 0.000 0.762 834 S HN 0.449 nan 8.310 nan 0.000 0.526 835 Y N 0.324 120.510 120.300 -0.189 0.000 2.529 835 Y HA 0.335 4.769 4.550 -0.194 0.000 0.290 835 Y C 0.187 175.819 175.900 -0.447 0.000 1.177 835 Y CA -0.287 57.622 58.100 -0.317 0.000 1.305 835 Y CB -0.161 38.037 38.460 -0.437 0.000 1.047 835 Y HN 0.276 nan 8.280 nan 0.000 0.522 836 Y N -0.049 120.149 120.300 -0.170 0.000 2.360 836 Y HA 0.495 4.927 4.550 -0.196 0.000 0.337 836 Y C -0.036 175.726 175.900 -0.229 0.000 1.039 836 Y CA -1.501 56.353 58.100 -0.411 0.000 1.109 836 Y CB 1.491 39.294 38.460 -1.095 0.000 1.201 836 Y HN -0.294 nan 8.280 nan 0.000 0.458 837 V N 0.711 120.652 119.914 0.044 0.000 2.876 837 V HA 0.751 4.754 4.120 -0.194 0.000 0.312 837 V C -1.130 175.009 176.094 0.075 0.000 1.085 837 V CA -1.039 61.288 62.300 0.045 0.000 0.945 837 V CB 1.513 33.186 31.823 -0.250 0.000 1.017 837 V HN 0.433 nan 8.190 nan 0.000 0.428 838 V N 3.905 123.794 119.914 -0.041 0.000 2.427 838 V HA 0.521 4.525 4.120 -0.194 0.000 0.286 838 V C -0.869 174.974 176.094 -0.418 0.000 1.034 838 V CA -0.247 61.974 62.300 -0.132 0.000 0.893 838 V CB 1.105 32.858 31.823 -0.116 0.000 0.982 838 V HN 0.861 nan 8.190 nan 0.000 0.452 839 Y N 2.894 123.089 120.300 -0.174 0.000 2.393 839 Y HA 0.693 5.129 4.550 -0.189 0.000 0.341 839 Y C -0.074 175.594 175.900 -0.387 0.000 0.988 839 Y CA -0.904 56.983 58.100 -0.355 0.000 1.078 839 Y CB 2.187 40.386 38.460 -0.435 0.000 1.203 839 Y HN 0.339 nan 8.280 nan 0.000 0.453 840 V N 4.517 124.222 119.914 -0.349 0.000 2.531 840 V HA 0.421 4.424 4.120 -0.194 0.000 0.301 840 V C -0.843 174.965 176.094 -0.475 0.000 1.034 840 V CA -1.143 60.946 62.300 -0.352 0.000 0.865 840 V CB 1.255 32.844 31.823 -0.389 0.000 0.995 840 V HN 0.546 nan 8.190 nan 0.000 0.424 841 F N 1.835 121.728 119.950 -0.095 0.000 2.470 841 F HA 0.678 5.097 4.527 -0.180 0.000 0.329 841 F C 0.620 176.512 175.800 0.154 0.000 1.072 841 F CA -0.377 57.641 58.000 0.030 0.000 0.989 841 F CB 2.189 41.187 39.000 -0.004 0.000 1.193 841 F HN 0.424 nan 8.300 nan 0.000 0.481 842 S N 2.159 118.116 115.700 0.427 0.000 2.605 842 S HA 0.364 4.717 4.470 -0.194 0.000 0.308 842 S C -0.906 173.852 174.600 0.263 0.000 1.113 842 S CA -0.788 57.586 58.200 0.289 0.000 1.049 842 S CB 0.705 64.004 63.200 0.164 0.000 1.001 842 S HN 0.480 nan 8.310 nan 0.000 0.480 843 K N 3.781 124.271 120.400 0.150 0.000 2.402 843 K HA 0.168 4.372 4.320 -0.194 0.000 0.285 843 K C 0.443 176.959 176.600 -0.140 0.000 1.054 843 K CA -0.105 56.029 56.287 -0.255 0.000 1.001 843 K CB 0.182 32.513 32.500 -0.283 0.000 0.946 843 K HN 0.707 nan 8.250 nan 0.000 0.473 844 R N 0.000 120.401 120.500 -0.165 0.000 2.786 844 R HA 0.000 4.223 4.340 -0.194 0.000 0.208 844 R CA 0.000 56.057 56.100 -0.071 0.000 0.921 844 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 844 R HN 0.000 nan 8.270 nan 0.000 0.535