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 3q45_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIITQVELYK SPVKLKEPFK ISLGILTHAN NVIVRIHTAS GHIGYGECSP DATA SEQUENCE FMTIHGESMD TAFIVGQYLA KGLIGTSCLD IVSNSLLMDA IIYGNSCIKS DATA SEQUENCE AFNIALYDLA AQHAGLPLYA FLGGKKDKII QTDYTVSIDE PHKMAADAVQ DATA SEQUENCE IKKNGFEIIK VKVGGSKELD VERIRMIREA AGDSITLRID ANQGWSVETA DATA SEQUENCE IETLTLLEPY NIQHCEEPVS RNLYTALPKI RQACRIPIMA DESCCNSFDA DATA SEQUENCE ERLIQIQACD SFNLKLSKSA GITNALNIIR LAEQAHMPVQ VGGFLESRLG DATA SEQUENCE FTAAAHVALV SKTICYYDFD TPLMFEADPV RGGIVYQQRG IIEVPETAGL DATA SEQUENCE GAGYQKDYLS GLEKICIN 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.207 55.300 -0.154 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 2 I N 3.662 124.192 120.570 -0.066 0.000 2.692 2 I HA 0.269 4.439 4.170 -0.000 0.000 0.284 2 I C 0.418 176.520 176.117 -0.026 0.000 1.159 2 I CA -0.165 61.110 61.300 -0.042 0.000 1.423 2 I CB 0.509 38.493 38.000 -0.027 0.000 1.380 2 I HN 0.771 nan 8.210 nan 0.000 0.580 3 I N 5.566 126.127 120.570 -0.015 0.000 2.352 3 I HA 0.057 4.227 4.170 -0.000 0.000 0.290 3 I C 1.415 177.543 176.117 0.019 0.000 1.036 3 I CA -0.035 61.270 61.300 0.009 0.000 1.336 3 I CB 1.163 39.174 38.000 0.018 0.000 1.407 3 I HN 0.729 nan 8.210 nan 0.000 0.497 4 T N 1.732 116.308 114.554 0.037 0.000 3.042 4 T HA 0.110 4.460 4.350 -0.000 0.000 0.245 4 T C 0.375 175.086 174.700 0.018 0.000 1.029 4 T CA -0.015 62.099 62.100 0.023 0.000 1.120 4 T CB 0.275 69.155 68.868 0.020 0.000 0.917 4 T HN 0.703 nan 8.240 nan 0.000 0.467 5 Q N -0.100 119.730 119.800 0.050 0.000 2.472 5 Q HA 0.673 5.013 4.340 -0.000 0.000 0.281 5 Q C -1.929 174.138 176.000 0.112 0.000 0.997 5 Q CA -1.238 54.585 55.803 0.034 0.000 0.828 5 Q CB 2.374 31.077 28.738 -0.057 0.000 1.443 5 Q HN 0.212 nan 8.270 nan 0.000 0.390 6 V N 0.271 120.231 119.914 0.077 0.000 2.656 6 V HA 0.643 4.763 4.120 -0.000 0.000 0.307 6 V C -1.433 174.664 176.094 0.004 0.000 1.051 6 V CA -0.210 62.137 62.300 0.078 0.000 0.893 6 V CB 2.017 33.901 31.823 0.102 0.000 0.999 6 V HN 0.945 nan 8.190 nan 0.000 0.426 7 E N 4.798 124.989 120.200 -0.014 0.000 2.195 7 E HA 0.670 5.020 4.350 -0.000 0.000 0.271 7 E C -1.368 175.087 176.600 -0.241 0.000 0.923 7 E CA -0.609 55.691 56.400 -0.165 0.000 0.790 7 E CB 2.286 31.899 29.700 -0.144 0.000 1.155 7 E HN 0.709 nan 8.360 nan 0.000 0.402 8 L N 3.046 124.039 121.223 -0.384 0.000 2.346 8 L HA 0.504 4.844 4.340 -0.000 0.000 0.276 8 L C -1.233 175.513 176.870 -0.206 0.000 1.006 8 L CA -0.680 54.002 54.840 -0.263 0.000 0.817 8 L CB 0.915 42.724 42.059 -0.416 0.000 1.272 8 L HN 0.525 nan 8.230 nan 0.000 0.421 9 Y N 0.879 121.280 120.300 0.168 0.000 2.462 9 Y HA 0.438 4.988 4.550 -0.000 0.000 0.346 9 Y C -0.314 175.680 175.900 0.157 0.000 0.976 9 Y CA -1.055 57.150 58.100 0.175 0.000 1.044 9 Y CB 1.840 40.290 38.460 -0.016 0.000 1.230 9 Y HN 0.331 nan 8.280 nan 0.000 0.455 10 K N 1.600 122.077 120.400 0.128 0.000 2.285 10 K HA 0.331 4.651 4.320 -0.000 0.000 0.286 10 K C -0.298 176.287 176.600 -0.024 0.000 1.072 10 K CA -0.349 55.910 56.287 -0.046 0.000 0.913 10 K CB 1.147 33.461 32.500 -0.311 0.000 1.067 10 K HN 0.507 nan 8.250 nan 0.000 0.479 11 S N 5.154 120.865 115.700 0.017 0.000 2.426 11 S HA 0.315 4.785 4.470 -0.000 0.000 0.236 11 S C -2.572 172.055 174.600 0.045 0.000 1.368 11 S CA -1.541 56.688 58.200 0.048 0.000 1.154 11 S CB 0.376 63.636 63.200 0.099 0.000 1.037 11 S HN 0.337 nan 8.310 nan 0.000 0.481 12 P HA 0.317 nan 4.420 nan 0.000 0.298 12 P C -0.629 176.667 177.300 -0.006 0.000 1.365 12 P CA -0.512 62.567 63.100 -0.036 0.000 0.835 12 P CB 1.429 33.056 31.700 -0.121 0.000 0.948 13 V N 3.901 123.780 119.914 -0.059 0.000 2.513 13 V HA 0.465 4.585 4.120 -0.000 0.000 0.299 13 V C -0.094 175.938 176.094 -0.103 0.000 1.035 13 V CA -1.076 61.155 62.300 -0.116 0.000 0.889 13 V CB 1.737 33.383 31.823 -0.294 0.000 0.988 13 V HN 0.406 nan 8.190 nan 0.000 0.440 14 K N 5.403 125.811 120.400 0.013 0.000 2.270 14 K HA 0.492 4.812 4.320 -0.000 0.000 0.276 14 K C -0.680 175.808 176.600 -0.187 0.000 1.023 14 K CA -0.538 55.681 56.287 -0.114 0.000 0.955 14 K CB 0.807 33.260 32.500 -0.079 0.000 0.975 14 K HN 0.821 nan 8.250 nan 0.000 0.471 15 L N 4.530 125.629 121.223 -0.207 0.000 2.399 15 L HA 0.178 4.518 4.340 -0.000 0.000 0.266 15 L C 1.370 178.219 176.870 -0.035 0.000 1.114 15 L CA -0.469 54.326 54.840 -0.075 0.000 0.804 15 L CB 1.105 43.150 42.059 -0.024 0.000 1.146 15 L HN 0.771 nan 8.230 nan 0.000 0.451 16 K N 0.713 121.131 120.400 0.030 0.000 1.978 16 K HA -0.070 4.250 4.320 -0.000 0.000 0.214 16 K C 0.132 176.751 176.600 0.033 0.000 1.049 16 K CA 1.156 57.465 56.287 0.036 0.000 0.939 16 K CB 0.064 32.602 32.500 0.064 0.000 0.721 16 K HN 0.485 nan 8.250 nan 0.000 0.441 17 E N 0.940 121.179 120.200 0.064 0.000 2.202 17 E HA 0.253 4.603 4.350 -0.000 0.000 0.272 17 E C -2.461 174.190 176.600 0.086 0.000 0.951 17 E CA -2.568 53.873 56.400 0.069 0.000 0.813 17 E CB 1.081 30.836 29.700 0.092 0.000 1.151 17 E HN 0.057 nan 8.360 nan 0.000 0.398 18 P HA 0.025 nan 4.420 nan 0.000 0.266 18 P C -0.529 176.875 177.300 0.174 0.000 1.195 18 P CA 0.025 63.179 63.100 0.091 0.000 0.768 18 P CB 0.232 31.961 31.700 0.049 0.000 0.838 19 F N 3.615 123.591 119.950 0.043 0.000 2.404 19 F HA 0.380 4.907 4.527 0.000 0.000 0.354 19 F C 0.099 175.945 175.800 0.076 0.000 1.122 19 F CA -0.565 57.474 58.000 0.065 0.000 1.080 19 F CB 1.121 40.179 39.000 0.096 0.000 1.131 19 F HN 0.112 nan 8.300 nan 0.000 0.471 20 K N 8.575 128.706 120.400 -0.447 0.000 2.413 20 K HA 0.559 4.879 4.320 -0.000 0.000 0.257 20 K C -0.834 175.501 176.600 -0.441 0.000 0.946 20 K CA -0.649 55.449 56.287 -0.315 0.000 0.823 20 K CB 2.038 34.449 32.500 -0.148 0.000 1.109 20 K HN 0.702 nan 8.250 nan 0.000 0.427 21 I N -1.840 118.560 120.570 -0.283 0.000 3.206 21 I HA 0.373 4.543 4.170 -0.000 0.000 0.313 21 I C 1.369 177.426 176.117 -0.100 0.000 1.103 21 I CA -0.857 60.317 61.300 -0.211 0.000 0.985 21 I CB 1.971 39.872 38.000 -0.165 0.000 1.240 21 I HN 0.538 nan 8.210 nan 0.000 0.464 22 S N 1.400 117.039 115.700 -0.102 0.000 2.419 22 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 22 S C 1.500 176.083 174.600 -0.027 0.000 1.019 22 S CA 0.996 59.148 58.200 -0.080 0.000 0.982 22 S CB -0.650 62.469 63.200 -0.135 0.000 0.789 22 S HN 0.706 nan 8.310 nan 0.000 0.490 23 L N 0.740 121.971 121.223 0.013 0.000 2.341 23 L HA 0.366 4.706 4.340 -0.000 0.000 0.214 23 L C 1.400 178.313 176.870 0.071 0.000 1.115 23 L CA 0.451 55.332 54.840 0.068 0.000 0.820 23 L CB -0.238 41.914 42.059 0.155 0.000 0.944 23 L HN 0.660 nan 8.230 nan 0.000 0.452 24 G N -0.602 108.233 108.800 0.059 0.000 2.324 24 G HA2 0.270 4.230 3.960 -0.000 0.000 0.293 24 G HA3 0.270 4.230 3.960 -0.000 0.000 0.293 24 G C -1.729 173.193 174.900 0.036 0.000 1.297 24 G CA -0.797 44.327 45.100 0.040 0.000 0.853 24 G HN -0.140 nan 8.290 nan 0.000 0.535 25 I N 0.153 120.740 120.570 0.029 0.000 2.509 25 I HA 0.566 4.736 4.170 -0.000 0.000 0.293 25 I C -0.644 175.515 176.117 0.070 0.000 1.020 25 I CA -0.798 60.526 61.300 0.040 0.000 1.088 25 I CB 1.967 39.979 38.000 0.021 0.000 1.267 25 I HN 0.292 nan 8.210 nan 0.000 0.430 26 L N 4.634 125.941 121.223 0.140 0.000 2.346 26 L HA 0.464 4.804 4.340 -0.000 0.000 0.276 26 L C 0.944 177.881 176.870 0.113 0.000 1.006 26 L CA -0.244 54.685 54.840 0.149 0.000 0.817 26 L CB 2.025 44.241 42.059 0.262 0.000 1.272 26 L HN 0.703 nan 8.230 nan 0.000 0.421 27 T N -3.388 111.193 114.554 0.045 0.000 3.015 27 T HA 0.247 4.597 4.350 -0.000 0.000 0.250 27 T C 0.604 175.110 174.700 -0.324 0.000 1.057 27 T CA 0.292 62.324 62.100 -0.113 0.000 1.066 27 T CB 0.018 68.803 68.868 -0.138 0.000 0.959 27 T HN 0.398 nan 8.240 nan 0.000 0.488 28 H N 0.361 119.432 119.070 0.003 0.000 2.821 28 H HA 0.683 5.239 4.556 -0.000 0.000 0.373 28 H C -1.042 174.260 175.328 -0.043 0.000 1.165 28 H CA -0.936 55.082 56.048 -0.050 0.000 1.154 28 H CB 2.100 31.829 29.762 -0.056 0.000 1.765 28 H HN 0.300 nan 8.280 nan 0.000 0.549 29 A N 2.689 125.506 122.820 -0.005 0.000 2.391 29 A HA 0.172 4.492 4.320 -0.000 0.000 0.316 29 A C -0.038 177.560 177.584 0.023 0.000 1.381 29 A CA -0.718 51.325 52.037 0.010 0.000 0.998 29 A CB -0.373 18.567 19.000 -0.100 0.000 1.147 29 A HN 0.561 nan 8.150 nan 0.000 0.545 30 N N 3.440 122.174 118.700 0.057 0.000 2.767 30 N HA 0.124 4.864 4.740 -0.000 0.000 0.238 30 N C -0.789 174.749 175.510 0.046 0.000 1.083 30 N CA -0.096 52.967 53.050 0.022 0.000 0.964 30 N CB 0.644 39.123 38.487 -0.013 0.000 1.252 30 N HN 0.582 nan 8.380 nan 0.000 0.512 31 N N 0.085 118.826 118.700 0.069 0.000 2.482 31 N HA 0.398 5.138 4.740 -0.000 0.000 0.279 31 N C -0.247 175.317 175.510 0.089 0.000 1.182 31 N CA -0.411 52.698 53.050 0.098 0.000 0.969 31 N CB 1.543 40.125 38.487 0.158 0.000 1.201 31 N HN -0.032 nan 8.380 nan 0.000 0.523 32 V N 1.341 121.316 119.914 0.101 0.000 2.540 32 V HA 0.470 4.590 4.120 -0.000 0.000 0.302 32 V C 0.002 176.171 176.094 0.124 0.000 1.035 32 V CA -0.684 61.696 62.300 0.133 0.000 0.873 32 V CB 1.407 33.316 31.823 0.144 0.000 0.992 32 V HN 0.463 nan 8.190 nan 0.000 0.428 33 I N 4.574 125.233 120.570 0.150 0.000 2.437 33 I HA 0.563 4.733 4.170 -0.000 0.000 0.298 33 I C -0.665 175.543 176.117 0.151 0.000 0.984 33 I CA -0.824 60.556 61.300 0.134 0.000 1.214 33 I CB 2.034 40.018 38.000 -0.027 0.000 1.365 33 I HN 0.244 nan 8.210 nan 0.000 0.469 34 V N 6.429 126.370 119.914 0.046 0.000 2.540 34 V HA 0.493 4.613 4.120 -0.000 0.000 0.302 34 V C -0.205 175.826 176.094 -0.105 0.000 1.035 34 V CA -0.722 61.488 62.300 -0.150 0.000 0.873 34 V CB 1.982 33.475 31.823 -0.549 0.000 0.992 34 V HN 0.651 nan 8.190 nan 0.000 0.428 35 R N 4.677 125.109 120.500 -0.113 0.000 2.409 35 R HA 0.617 4.957 4.340 -0.000 0.000 0.313 35 R C -1.203 174.959 176.300 -0.230 0.000 0.953 35 R CA -0.553 55.390 56.100 -0.261 0.000 0.849 35 R CB 2.144 32.325 30.300 -0.199 0.000 1.171 35 R HN 0.608 nan 8.270 nan 0.000 0.458 36 I N 3.145 123.550 120.570 -0.275 0.000 2.353 36 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 36 I C -0.153 175.823 176.117 -0.235 0.000 0.992 36 I CA -0.701 60.510 61.300 -0.150 0.000 1.268 36 I CB 1.153 39.105 38.000 -0.081 0.000 1.387 36 I HN 0.416 nan 8.210 nan 0.000 0.478 37 H N 2.560 121.602 119.070 -0.048 0.000 2.469 37 H HA 0.435 4.991 4.556 -0.000 0.000 0.342 37 H C 0.046 175.369 175.328 -0.009 0.000 1.115 37 H CA -0.419 55.614 56.048 -0.025 0.000 1.204 37 H CB 1.649 31.399 29.762 -0.020 0.000 1.492 37 H HN 0.606 nan 8.280 nan 0.000 0.499 38 T N -0.957 113.665 114.554 0.114 0.000 2.948 38 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 38 T C 1.417 176.160 174.700 0.072 0.000 1.019 38 T CA -0.405 61.731 62.100 0.060 0.000 1.013 38 T CB 1.658 70.528 68.868 0.004 0.000 1.117 38 T HN 0.602 nan 8.240 nan 0.000 0.533 39 A N 1.332 124.171 122.820 0.032 0.000 1.902 39 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 39 A C 2.436 180.048 177.584 0.048 0.000 1.181 39 A CA 2.010 54.065 52.037 0.030 0.000 0.623 39 A CB -1.491 17.514 19.000 0.007 0.000 0.818 39 A HN 1.248 nan 8.150 nan 0.000 0.443 40 S N -1.456 114.272 115.700 0.045 0.000 2.595 40 S HA 0.288 4.758 4.470 -0.000 0.000 0.235 40 S C 1.436 176.151 174.600 0.192 0.000 0.974 40 S CA 1.121 59.375 58.200 0.090 0.000 0.942 40 S CB -0.722 62.495 63.200 0.028 0.000 0.766 40 S HN 2.005 nan 8.310 nan 0.000 0.536 41 G N 0.712 109.613 108.800 0.169 0.000 2.136 41 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.242 41 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.242 41 G C -0.052 174.955 174.900 0.179 0.000 0.989 41 G CA 0.167 45.368 45.100 0.168 0.000 0.682 41 G HN 0.720 nan 8.290 nan 0.000 0.522 42 H N -0.680 118.401 119.070 0.018 0.000 2.562 42 H HA 0.535 5.091 4.556 -0.000 0.000 0.352 42 H C 0.288 175.566 175.328 -0.083 0.000 1.125 42 H CA 0.155 56.193 56.048 -0.017 0.000 1.379 42 H CB 1.206 30.957 29.762 -0.018 0.000 1.464 42 H HN 0.181 nan 8.280 nan 0.000 0.563 43 I N 1.482 122.021 120.570 -0.051 0.000 2.447 43 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 43 I C 0.378 176.369 176.117 -0.210 0.000 1.023 43 I CA -0.551 60.590 61.300 -0.266 0.000 1.083 43 I CB 2.056 39.827 38.000 -0.381 0.000 1.245 43 I HN 0.569 nan 8.210 nan 0.000 0.434 44 G N 5.311 113.959 108.800 -0.255 0.000 2.372 44 G HA2 0.570 4.530 3.960 -0.000 0.000 0.323 44 G HA3 0.570 4.530 3.960 -0.000 0.000 0.323 44 G C -1.438 173.317 174.900 -0.242 0.000 1.152 44 G CA -0.225 44.788 45.100 -0.146 0.000 0.906 44 G HN 0.387 nan 8.290 nan 0.000 0.460 45 Y N 0.608 120.890 120.300 -0.030 0.000 2.361 45 Y HA 0.610 5.159 4.550 -0.000 0.000 0.332 45 Y C 0.899 176.803 175.900 0.008 0.000 1.101 45 Y CA -0.063 58.044 58.100 0.011 0.000 1.137 45 Y CB 2.531 41.019 38.460 0.047 0.000 1.207 45 Y HN 0.710 nan 8.280 nan 0.000 0.463 46 G N 1.828 110.719 108.800 0.151 0.000 2.612 46 G HA2 0.577 4.537 3.960 -0.000 0.000 0.298 46 G HA3 0.577 4.537 3.960 -0.000 0.000 0.298 46 G C -1.952 173.024 174.900 0.127 0.000 1.336 46 G CA -0.697 44.457 45.100 0.089 0.000 0.953 46 G HN 0.532 nan 8.290 nan 0.000 0.482 47 E N -1.015 119.255 120.200 0.117 0.000 2.393 47 E HA 0.671 5.021 4.350 -0.000 0.000 0.273 47 E C -0.823 175.822 176.600 0.075 0.000 0.918 47 E CA -0.888 55.595 56.400 0.138 0.000 0.773 47 E CB 2.486 32.315 29.700 0.214 0.000 1.275 47 E HN 0.917 nan 8.360 nan 0.000 0.451 48 C N 0.378 119.720 119.300 0.070 0.000 3.239 48 C HA 0.789 5.249 4.460 -0.000 0.000 0.317 48 C C -0.766 174.246 174.990 0.038 0.000 1.310 48 C CA -0.744 58.289 59.018 0.024 0.000 1.371 48 C CB 1.160 28.890 27.740 -0.018 0.000 1.714 48 C HN 0.508 nan 8.230 nan 0.000 0.473 49 S N 2.526 118.233 115.700 0.012 0.000 2.158 49 S HA 0.581 5.051 4.470 -0.000 0.000 0.160 49 S C -2.778 171.828 174.600 0.009 0.000 1.693 49 S CA -0.584 57.667 58.200 0.086 0.000 1.251 49 S CB -0.098 63.237 63.200 0.225 0.000 1.153 49 S HN 0.743 nan 8.310 nan 0.000 0.439 50 P HA 0.118 nan 4.420 nan 0.000 0.262 50 P C -1.092 176.278 177.300 0.116 0.000 1.182 50 P CA 0.194 63.236 63.100 -0.097 0.000 0.761 50 P CB 0.028 31.692 31.700 -0.061 0.000 0.795 51 F N 3.812 123.837 119.950 0.125 0.000 2.513 51 F HA 0.325 4.852 4.527 -0.000 0.000 0.358 51 F C 1.269 177.095 175.800 0.044 0.000 1.118 51 F CA -0.556 57.479 58.000 0.057 0.000 1.037 51 F CB 0.859 39.792 39.000 -0.111 0.000 1.276 51 F HN 0.247 nan 8.300 nan 0.000 0.446 52 M N 1.498 121.030 119.600 -0.114 0.000 2.106 52 M HA -0.181 4.298 4.480 -0.000 0.000 0.259 52 M C 2.023 178.352 176.300 0.048 0.000 1.068 52 M CA 2.436 57.720 55.300 -0.027 0.000 1.100 52 M CB -0.360 32.192 32.600 -0.080 0.000 1.351 52 M HN 0.680 nan 8.290 nan 0.000 0.404 53 T N -2.151 112.444 114.554 0.068 0.000 3.160 53 T HA 0.135 4.485 4.350 -0.000 0.000 0.257 53 T C 1.332 176.151 174.700 0.199 0.000 1.147 53 T CA 0.477 62.664 62.100 0.144 0.000 1.064 53 T CB -0.273 68.687 68.868 0.153 0.000 0.949 53 T HN 0.398 nan 8.240 nan 0.000 0.526 54 I N -1.041 119.667 120.570 0.229 0.000 4.046 54 I HA 0.204 4.374 4.170 -0.000 0.000 0.285 54 I C 2.085 178.174 176.117 -0.045 0.000 1.183 54 I CA -0.086 61.259 61.300 0.075 0.000 1.337 54 I CB 0.058 38.079 38.000 0.034 0.000 1.478 54 I HN 0.149 nan 8.210 nan 0.000 0.452 55 H N 1.276 120.366 119.070 0.033 0.000 2.436 55 H HA 0.126 4.682 4.556 0.000 0.000 0.294 55 H C 1.480 176.807 175.328 -0.001 0.000 1.048 55 H CA 1.090 57.117 56.048 -0.035 0.000 1.353 55 H CB 0.080 29.771 29.762 -0.118 0.000 1.414 55 H HN 0.460 nan 8.280 nan 0.000 0.536 56 G N 0.622 109.501 108.800 0.132 0.000 2.198 56 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 56 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 56 G C -0.303 174.640 174.900 0.071 0.000 1.025 56 G CA 0.511 45.662 45.100 0.085 0.000 0.769 56 G HN 0.499 nan 8.290 nan 0.000 0.507 57 E N -0.684 119.563 120.200 0.077 0.000 2.392 57 E HA 0.733 5.083 4.350 -0.000 0.000 0.269 57 E C -0.003 176.604 176.600 0.012 0.000 0.924 57 E CA -0.343 56.074 56.400 0.028 0.000 0.784 57 E CB 2.019 31.710 29.700 -0.014 0.000 1.292 57 E HN 0.512 nan 8.360 nan 0.000 0.447 58 S N 0.231 115.929 115.700 -0.003 0.000 2.704 58 S HA 0.319 4.789 4.470 -0.000 0.000 0.296 58 S C 0.748 175.343 174.600 -0.008 0.000 1.138 58 S CA -0.816 57.375 58.200 -0.014 0.000 0.875 58 S CB 1.330 64.519 63.200 -0.019 0.000 1.151 58 S HN 0.759 nan 8.310 nan 0.000 0.500 59 M N 0.768 120.361 119.600 -0.011 0.000 2.108 59 M HA -0.165 4.315 4.480 -0.000 0.000 0.261 59 M C 0.867 177.178 176.300 0.018 0.000 1.066 59 M CA 2.132 57.433 55.300 0.002 0.000 1.107 59 M CB -0.616 31.968 32.600 -0.026 0.000 1.356 59 M HN 0.769 nan 8.290 nan 0.000 0.406 60 D N -0.039 120.354 120.400 -0.011 0.000 2.097 60 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 60 D C 2.047 178.376 176.300 0.048 0.000 0.989 60 D CA 2.338 56.339 54.000 0.001 0.000 0.827 60 D CB -0.627 40.158 40.800 -0.024 0.000 0.966 60 D HN 0.562 nan 8.370 nan 0.000 0.456 61 T N -0.854 113.715 114.554 0.024 0.000 2.857 61 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 61 T C 2.131 176.833 174.700 0.003 0.000 1.048 61 T CA 1.400 63.507 62.100 0.012 0.000 1.139 61 T CB -0.321 68.553 68.868 0.010 0.000 0.874 61 T HN 0.082 nan 8.240 nan 0.000 0.455 62 A N 1.013 123.849 122.820 0.026 0.000 1.908 62 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 62 A C 2.043 179.660 177.584 0.054 0.000 1.181 62 A CA 1.460 53.515 52.037 0.029 0.000 0.627 62 A CB -1.279 17.744 19.000 0.038 0.000 0.818 62 A HN 0.511 nan 8.150 nan 0.000 0.445 63 F N 0.711 120.623 119.950 -0.062 0.000 2.269 63 F HA -0.138 4.389 4.527 -0.000 0.000 0.301 63 F C 1.938 177.665 175.800 -0.121 0.000 1.082 63 F CA 1.405 59.364 58.000 -0.068 0.000 1.360 63 F CB 0.039 39.001 39.000 -0.064 0.000 1.041 63 F HN 0.187 nan 8.300 nan 0.000 0.512 64 I N -1.565 118.961 120.570 -0.072 0.000 2.296 64 I HA -0.154 4.016 4.170 -0.000 0.000 0.242 64 I C 2.261 177.980 176.117 -0.663 0.000 1.087 64 I CA 0.804 61.924 61.300 -0.301 0.000 1.393 64 I CB -1.200 36.672 38.000 -0.213 0.000 1.093 64 I HN -0.133 nan 8.210 nan 0.000 0.421 65 V N 1.969 121.568 119.914 -0.525 0.000 2.392 65 V HA -0.201 3.919 4.120 -0.000 0.000 0.249 65 V C 2.770 178.653 176.094 -0.352 0.000 1.059 65 V CA 2.137 64.109 62.300 -0.545 0.000 1.051 65 V CB -1.542 30.187 31.823 -0.157 0.000 0.658 65 V HN 0.567 nan 8.190 nan 0.000 0.455 66 G N -0.829 107.853 108.800 -0.197 0.000 2.475 66 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.220 66 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.220 66 G C 1.488 176.339 174.900 -0.081 0.000 1.125 66 G CA 0.973 46.068 45.100 -0.009 0.000 0.755 66 G HN 0.583 nan 8.290 nan 0.000 0.565 67 Q N -0.841 118.816 119.800 -0.240 0.000 2.083 67 Q HA -0.079 4.261 4.340 -0.000 0.000 0.198 67 Q C 2.363 178.344 176.000 -0.032 0.000 0.969 67 Q CA 1.051 56.754 55.803 -0.166 0.000 0.838 67 Q CB -0.246 28.356 28.738 -0.226 0.000 0.900 67 Q HN 0.562 nan 8.270 nan 0.000 0.436 68 Y N 0.998 121.237 120.300 -0.102 0.000 2.151 68 Y HA -0.237 4.313 4.550 -0.000 0.000 0.284 68 Y C 2.075 177.882 175.900 -0.154 0.000 1.166 68 Y CA 0.764 58.802 58.100 -0.103 0.000 1.163 68 Y CB -0.847 37.560 38.460 -0.088 0.000 0.974 68 Y HN 0.098 nan 8.280 nan 0.000 0.511 69 L N -0.944 120.220 121.223 -0.099 0.000 2.023 69 L HA -0.160 4.180 4.340 -0.000 0.000 0.205 69 L C 2.737 179.402 176.870 -0.342 0.000 1.073 69 L CA 1.024 55.651 54.840 -0.355 0.000 0.745 69 L CB -1.052 40.534 42.059 -0.789 0.000 0.900 69 L HN 0.173 nan 8.230 nan 0.000 0.435 70 A N 0.534 123.218 122.820 -0.226 0.000 1.869 70 A HA -0.337 3.983 4.320 -0.000 0.000 0.218 70 A C 2.295 179.877 177.584 -0.004 0.000 1.203 70 A CA 2.464 54.519 52.037 0.031 0.000 0.638 70 A CB -0.649 18.436 19.000 0.142 0.000 0.831 70 A HN 0.266 nan 8.150 nan 0.000 0.450 71 K N -0.887 119.506 120.400 -0.011 0.000 2.077 71 K HA -0.184 4.136 4.320 -0.000 0.000 0.213 71 K C 1.883 178.470 176.600 -0.021 0.000 1.051 71 K CA 2.002 58.285 56.287 -0.007 0.000 0.929 71 K CB -0.766 31.738 32.500 0.008 0.000 0.715 71 K HN 0.449 nan 8.250 nan 0.000 0.451 72 G N -0.360 108.415 108.800 -0.043 0.000 2.484 72 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.218 72 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.218 72 G C 1.336 176.210 174.900 -0.043 0.000 1.130 72 G CA 0.549 45.620 45.100 -0.048 0.000 0.784 72 G HN 0.243 nan 8.290 nan 0.000 0.543 73 L N 0.672 121.870 121.223 -0.041 0.000 2.307 73 L HA 0.202 4.542 4.340 -0.000 0.000 0.211 73 L C 0.582 177.454 176.870 0.004 0.000 1.099 73 L CA -0.325 54.506 54.840 -0.015 0.000 0.816 73 L CB -0.103 41.965 42.059 0.015 0.000 0.952 73 L HN 0.045 nan 8.230 nan 0.000 0.455 74 I N 1.428 122.003 120.570 0.007 0.000 2.742 74 I HA -0.030 4.140 4.170 -0.000 0.000 0.287 74 I C 1.435 177.549 176.117 -0.003 0.000 1.186 74 I CA 1.315 62.620 61.300 0.008 0.000 1.417 74 I CB -0.425 37.577 38.000 0.005 0.000 1.377 74 I HN 0.415 nan 8.210 nan 0.000 0.556 75 G N 4.456 113.253 108.800 -0.004 0.000 2.195 75 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.224 75 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.224 75 G C 0.367 175.257 174.900 -0.017 0.000 0.990 75 G CA 0.206 45.300 45.100 -0.011 0.000 0.639 75 G HN 0.834 nan 8.290 nan 0.000 0.514 76 T N -1.384 113.160 114.554 -0.017 0.000 2.881 76 T HA 0.671 5.021 4.350 -0.000 0.000 0.278 76 T C 0.441 175.120 174.700 -0.035 0.000 0.982 76 T CA 0.494 62.579 62.100 -0.025 0.000 0.989 76 T CB 1.904 70.758 68.868 -0.023 0.000 1.058 76 T HN 1.001 nan 8.240 nan 0.000 0.529 77 S N -0.060 115.612 115.700 -0.047 0.000 2.439 77 S HA 0.173 4.643 4.470 -0.000 0.000 0.282 77 S C 1.533 176.085 174.600 -0.080 0.000 1.170 77 S CA -0.766 57.392 58.200 -0.071 0.000 1.054 77 S CB -0.847 62.307 63.200 -0.077 0.000 0.956 77 S HN 0.965 nan 8.310 nan 0.000 0.490 78 C N 5.343 124.587 119.300 -0.094 0.000 2.485 78 C HA 0.212 4.672 4.460 -0.000 0.000 0.283 78 C C 1.684 176.592 174.990 -0.136 0.000 1.478 78 C CA -0.195 58.765 59.018 -0.096 0.000 1.741 78 C CB -2.007 25.677 27.740 -0.092 0.000 1.675 78 C HN 0.856 nan 8.230 nan 0.000 0.573 79 L N 0.191 121.324 121.223 -0.150 0.000 2.408 79 L HA 0.149 4.489 4.340 -0.000 0.000 0.215 79 L C 0.717 177.524 176.870 -0.106 0.000 1.081 79 L CA 0.542 55.289 54.840 -0.155 0.000 0.840 79 L CB -0.392 41.550 42.059 -0.194 0.000 1.002 79 L HN 0.176 nan 8.230 nan 0.000 0.468 80 D N 1.416 121.763 120.400 -0.087 0.000 2.767 80 D HA 0.072 4.712 4.640 -0.000 0.000 0.231 80 D C 1.589 177.848 176.300 -0.068 0.000 1.105 80 D CA 0.251 54.214 54.000 -0.062 0.000 1.024 80 D CB 0.167 40.939 40.800 -0.047 0.000 1.123 80 D HN 0.255 nan 8.370 nan 0.000 0.470 81 I N -0.217 120.290 120.570 -0.104 0.000 2.118 81 I HA -0.313 3.857 4.170 -0.000 0.000 0.241 81 I C 2.263 178.351 176.117 -0.049 0.000 1.070 81 I CA 0.942 62.165 61.300 -0.128 0.000 1.327 81 I CB -0.205 37.611 38.000 -0.307 0.000 1.034 81 I HN 0.110 nan 8.210 nan 0.000 0.405 82 V N 0.445 120.343 119.914 -0.026 0.000 2.295 82 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 82 V C 2.719 178.814 176.094 0.003 0.000 1.049 82 V CA 2.314 64.618 62.300 0.006 0.000 1.024 82 V CB -0.697 31.134 31.823 0.013 0.000 0.648 82 V HN 0.541 nan 8.190 nan 0.000 0.447 83 S N 0.615 116.310 115.700 -0.009 0.000 2.374 83 S HA -0.267 4.203 4.470 -0.000 0.000 0.227 83 S C 1.868 176.462 174.600 -0.011 0.000 1.037 83 S CA 2.173 60.367 58.200 -0.009 0.000 1.024 83 S CB -0.511 62.679 63.200 -0.016 0.000 0.861 83 S HN 0.656 nan 8.310 nan 0.000 0.456 84 N N 1.100 119.790 118.700 -0.016 0.000 2.216 84 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 84 N C 1.934 177.438 175.510 -0.009 0.000 1.017 84 N CA 1.321 54.361 53.050 -0.016 0.000 0.861 84 N CB -0.769 37.708 38.487 -0.016 0.000 0.986 84 N HN 0.433 nan 8.380 nan 0.000 0.428 85 S N 0.876 116.580 115.700 0.007 0.000 2.382 85 S HA -0.023 4.447 4.470 -0.000 0.000 0.228 85 S C 1.947 176.555 174.600 0.014 0.000 1.027 85 S CA 0.547 58.760 58.200 0.021 0.000 0.991 85 S CB -0.130 63.099 63.200 0.048 0.000 0.823 85 S HN 0.148 nan 8.310 nan 0.000 0.469 86 L N 0.935 122.166 121.223 0.014 0.000 2.072 86 L HA 0.010 4.350 4.340 -0.000 0.000 0.205 86 L C 2.143 179.015 176.870 0.003 0.000 1.079 86 L CA 0.854 55.704 54.840 0.016 0.000 0.752 86 L CB -0.562 41.508 42.059 0.018 0.000 0.906 86 L HN 0.258 nan 8.230 nan 0.000 0.436 87 L N -0.812 120.405 121.223 -0.010 0.000 2.012 87 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 87 L C 2.365 179.214 176.870 -0.035 0.000 1.073 87 L CA 1.936 56.762 54.840 -0.023 0.000 0.748 87 L CB -0.554 41.486 42.059 -0.031 0.000 0.891 87 L HN 0.256 nan 8.230 nan 0.000 0.431 88 M N -0.959 118.612 119.600 -0.050 0.000 2.065 88 M HA -0.225 4.255 4.480 -0.000 0.000 0.259 88 M C 1.896 178.175 176.300 -0.035 0.000 1.069 88 M CA 1.994 57.250 55.300 -0.074 0.000 1.110 88 M CB -0.853 31.686 32.600 -0.101 0.000 1.328 88 M HN 0.212 nan 8.290 nan 0.000 0.405 89 D N 0.753 121.147 120.400 -0.010 0.000 2.158 89 D HA -0.130 4.510 4.640 -0.000 0.000 0.197 89 D C 1.879 178.198 176.300 0.032 0.000 0.995 89 D CA 1.693 55.703 54.000 0.018 0.000 0.846 89 D CB -0.203 40.618 40.800 0.036 0.000 0.941 89 D HN 0.390 nan 8.370 nan 0.000 0.456 90 A N -0.049 122.780 122.820 0.014 0.000 2.119 90 A HA -0.021 4.298 4.320 -0.000 0.000 0.217 90 A C 2.263 179.846 177.584 -0.001 0.000 1.153 90 A CA 0.428 52.471 52.037 0.011 0.000 0.692 90 A CB -0.362 18.638 19.000 0.000 0.000 0.799 90 A HN 0.201 nan 8.150 nan 0.000 0.458 91 I N -1.551 119.013 120.570 -0.011 0.000 2.400 91 I HA 0.209 4.379 4.170 -0.000 0.000 0.248 91 I C 0.686 176.802 176.117 -0.001 0.000 1.109 91 I CA 0.931 62.217 61.300 -0.023 0.000 1.425 91 I CB 0.271 38.250 38.000 -0.034 0.000 1.094 91 I HN 0.280 nan 8.210 nan 0.000 0.425 92 I N -1.273 119.315 120.570 0.031 0.000 2.743 92 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 92 I C -1.259 174.919 176.117 0.102 0.000 1.343 92 I CA -0.786 60.557 61.300 0.072 0.000 1.038 92 I CB 2.209 40.265 38.000 0.094 0.000 1.311 92 I HN -0.124 nan 8.210 nan 0.000 0.426 93 Y N 6.976 127.282 120.300 0.010 0.000 2.314 93 Y HA 0.553 5.103 4.550 -0.000 0.000 0.334 93 Y C 1.012 176.926 175.900 0.023 0.000 1.266 93 Y CA 1.553 59.661 58.100 0.012 0.000 1.391 93 Y CB 0.959 39.422 38.460 0.005 0.000 1.306 93 Y HN 0.905 nan 8.280 nan 0.000 0.558 94 G N 3.626 111.937 108.800 -0.814 0.000 2.596 94 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.295 94 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.295 94 G C 0.223 175.009 174.900 -0.190 0.000 1.240 94 G CA 0.351 45.135 45.100 -0.527 0.000 0.985 94 G HN 1.262 nan 8.290 nan 0.000 0.555 95 N N -0.636 118.008 118.700 -0.092 0.000 2.727 95 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 95 N C 1.488 176.970 175.510 -0.046 0.000 1.048 95 N CA 1.169 54.194 53.050 -0.043 0.000 0.714 95 N CB -0.983 37.493 38.487 -0.018 0.000 0.959 95 N HN 0.686 nan 8.380 nan 0.000 0.544 96 S N -0.371 115.302 115.700 -0.044 0.000 2.382 96 S HA -0.167 4.303 4.470 -0.000 0.000 0.228 96 S C 2.142 176.727 174.600 -0.025 0.000 1.027 96 S CA 1.092 59.282 58.200 -0.017 0.000 0.991 96 S CB -0.103 63.105 63.200 0.013 0.000 0.823 96 S HN 0.738 nan 8.310 nan 0.000 0.469 97 C N 1.390 120.627 119.300 -0.105 0.000 2.388 97 C HA -0.136 4.324 4.460 -0.000 0.000 0.277 97 C C 2.458 177.390 174.990 -0.097 0.000 1.210 97 C CA 1.169 60.036 59.018 -0.252 0.000 1.743 97 C CB -1.229 26.147 27.740 -0.606 0.000 2.047 97 C HN 0.572 nan 8.230 nan 0.000 0.458 98 I N 1.115 121.657 120.570 -0.046 0.000 2.226 98 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 98 I C 2.422 178.638 176.117 0.166 0.000 1.100 98 I CA 1.796 63.134 61.300 0.063 0.000 1.374 98 I CB -0.711 37.328 38.000 0.065 0.000 1.057 98 I HN 0.331 nan 8.210 nan 0.000 0.413 99 K N 0.249 120.705 120.400 0.093 0.000 2.074 99 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 99 K C 2.312 179.010 176.600 0.164 0.000 1.048 99 K CA 1.928 58.281 56.287 0.110 0.000 0.926 99 K CB -0.420 32.097 32.500 0.029 0.000 0.713 99 K HN 0.595 nan 8.250 nan 0.000 0.444 100 S N 0.718 116.481 115.700 0.106 0.000 2.382 100 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 100 S C 2.224 176.894 174.600 0.116 0.000 1.027 100 S CA 1.100 59.359 58.200 0.099 0.000 0.991 100 S CB -0.298 62.938 63.200 0.059 0.000 0.823 100 S HN 0.307 nan 8.310 nan 0.000 0.469 101 A N 1.015 123.901 122.820 0.109 0.000 1.877 101 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 101 A C 1.948 179.553 177.584 0.034 0.000 1.186 101 A CA 1.470 53.540 52.037 0.055 0.000 0.620 101 A CB -1.209 17.795 19.000 0.006 0.000 0.822 101 A HN 0.572 nan 8.150 nan 0.000 0.443 102 F N 0.012 119.982 119.950 0.035 0.000 2.095 102 F HA -0.214 4.313 4.527 -0.000 0.000 0.298 102 F C 2.314 178.144 175.800 0.052 0.000 1.104 102 F CA 1.841 59.859 58.000 0.030 0.000 1.232 102 F CB -0.591 38.416 39.000 0.011 0.000 0.987 102 F HN 0.322 nan 8.300 nan 0.000 0.475 103 N N 0.818 119.674 118.700 0.262 0.000 2.043 103 N HA -0.208 4.532 4.740 -0.000 0.000 0.193 103 N C 1.786 177.454 175.510 0.263 0.000 1.037 103 N CA 1.685 54.876 53.050 0.234 0.000 0.851 103 N CB -0.352 38.267 38.487 0.220 0.000 1.027 103 N HN 0.207 nan 8.380 nan 0.000 0.422 104 I N 0.159 120.843 120.570 0.190 0.000 2.151 104 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 104 I C 2.290 178.495 176.117 0.147 0.000 1.080 104 I CA 1.312 62.709 61.300 0.160 0.000 1.339 104 I CB -0.464 37.589 38.000 0.088 0.000 1.039 104 I HN 0.262 nan 8.210 nan 0.000 0.409 105 A N 0.870 123.741 122.820 0.086 0.000 1.902 105 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 105 A C 2.303 179.905 177.584 0.030 0.000 1.181 105 A CA 1.285 53.341 52.037 0.033 0.000 0.623 105 A CB -0.839 18.127 19.000 -0.058 0.000 0.818 105 A HN 0.371 nan 8.150 nan 0.000 0.443 106 L N -2.144 119.108 121.223 0.049 0.000 1.990 106 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 106 L C 2.616 179.448 176.870 -0.064 0.000 1.072 106 L CA 1.957 56.788 54.840 -0.015 0.000 0.755 106 L CB -0.821 41.225 42.059 -0.021 0.000 0.889 106 L HN 0.463 nan 8.230 nan 0.000 0.432 107 Y N 0.040 120.336 120.300 -0.007 0.000 2.207 107 Y HA -0.304 4.246 4.550 -0.000 0.000 0.287 107 Y C 2.473 178.289 175.900 -0.139 0.000 1.156 107 Y CA 1.772 59.852 58.100 -0.034 0.000 1.182 107 Y CB -0.368 38.119 38.460 0.045 0.000 0.979 107 Y HN 0.281 nan 8.280 nan 0.000 0.521 108 D N -0.054 120.380 120.400 0.057 0.000 2.087 108 D HA -0.177 4.463 4.640 -0.000 0.000 0.192 108 D C 2.062 178.318 176.300 -0.073 0.000 0.993 108 D CA 1.257 55.247 54.000 -0.018 0.000 0.828 108 D CB -0.227 40.589 40.800 0.027 0.000 0.968 108 D HN 0.088 nan 8.370 nan 0.000 0.448 109 L N 0.856 122.040 121.223 -0.066 0.000 2.012 109 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 109 L C 2.600 179.376 176.870 -0.157 0.000 1.073 109 L CA 1.816 56.612 54.840 -0.073 0.000 0.748 109 L CB -1.646 40.365 42.059 -0.079 0.000 0.891 109 L HN 0.096 nan 8.230 nan 0.000 0.431 110 A N -0.690 121.966 122.820 -0.273 0.000 1.883 110 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 110 A C 2.498 179.624 177.584 -0.764 0.000 1.186 110 A CA 2.107 53.863 52.037 -0.468 0.000 0.624 110 A CB -0.883 17.790 19.000 -0.545 0.000 0.822 110 A HN 0.415 nan 8.150 nan 0.000 0.444 111 A N -0.946 121.364 122.820 -0.850 0.000 1.902 111 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 111 A C 2.125 179.540 177.584 -0.281 0.000 1.181 111 A CA 1.708 53.329 52.037 -0.694 0.000 0.623 111 A CB -0.619 18.154 19.000 -0.379 0.000 0.818 111 A HN 0.659 nan 8.150 nan 0.000 0.443 112 Q N -1.601 118.106 119.800 -0.154 0.000 2.061 112 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 112 Q C 2.072 178.095 176.000 0.037 0.000 0.984 112 Q CA 1.984 57.781 55.803 -0.009 0.000 0.846 112 Q CB -0.335 28.465 28.738 0.103 0.000 0.902 112 Q HN 0.935 nan 8.270 nan 0.000 0.421 113 H N -0.305 118.704 119.070 -0.102 0.000 2.421 113 H HA -0.015 4.541 4.556 -0.000 0.000 0.298 113 H C 1.484 176.779 175.328 -0.055 0.000 1.087 113 H CA 1.566 57.560 56.048 -0.090 0.000 1.330 113 H CB 0.070 29.744 29.762 -0.146 0.000 1.388 113 H HN 0.248 nan 8.280 nan 0.000 0.526 114 A N -0.650 122.131 122.820 -0.066 0.000 2.218 114 A HA 0.304 4.624 4.320 -0.000 0.000 0.209 114 A C 1.871 179.433 177.584 -0.036 0.000 1.168 114 A CA 0.683 52.702 52.037 -0.031 0.000 0.804 114 A CB -0.684 18.411 19.000 0.159 0.000 0.834 114 A HN 0.725 nan 8.150 nan 0.000 0.482 115 G N -0.949 107.820 108.800 -0.052 0.000 2.198 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 115 G C -0.090 174.794 174.900 -0.026 0.000 1.025 115 G CA 0.695 45.774 45.100 -0.036 0.000 0.769 115 G HN 0.493 nan 8.290 nan 0.000 0.507 116 L N 0.379 121.586 121.223 -0.028 0.000 2.341 116 L HA 0.618 4.958 4.340 -0.000 0.000 0.267 116 L C -1.863 174.957 176.870 -0.084 0.000 1.009 116 L CA -2.786 52.030 54.840 -0.039 0.000 0.819 116 L CB 2.322 44.397 42.059 0.027 0.000 1.323 116 L HN -0.125 nan 8.230 nan 0.000 0.425 117 P HA 0.034 nan 4.420 nan 0.000 0.272 117 P C 0.838 178.008 177.300 -0.217 0.000 1.230 117 P CA -0.266 62.742 63.100 -0.154 0.000 0.788 117 P CB 1.214 32.831 31.700 -0.138 0.000 0.949 118 L N 2.117 123.129 121.223 -0.351 0.000 1.990 118 L HA -0.279 4.061 4.340 -0.000 0.000 0.213 118 L C 2.733 179.623 176.870 0.032 0.000 1.072 118 L CA 2.201 56.879 54.840 -0.270 0.000 0.755 118 L CB -0.916 40.724 42.059 -0.698 0.000 0.889 118 L HN 0.445 nan 8.230 nan 0.000 0.432 119 Y N -0.842 119.620 120.300 0.270 0.000 2.151 119 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 119 Y C 2.316 178.312 175.900 0.160 0.000 1.166 119 Y CA 1.124 59.383 58.100 0.265 0.000 1.163 119 Y CB -1.330 37.305 38.460 0.292 0.000 0.974 119 Y HN 0.104 nan 8.280 nan 0.000 0.511 120 A N 0.310 122.841 122.820 -0.483 0.000 1.969 120 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 120 A C 2.154 179.729 177.584 -0.015 0.000 1.169 120 A CA 1.217 53.114 52.037 -0.233 0.000 0.635 120 A CB -1.444 17.319 19.000 -0.395 0.000 0.810 120 A HN 0.646 nan 8.150 nan 0.000 0.445 121 F N 0.399 120.283 119.950 -0.109 0.000 2.293 121 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 121 F C 1.431 177.254 175.800 0.037 0.000 1.086 121 F CA 1.173 59.160 58.000 -0.021 0.000 1.375 121 F CB -0.066 38.933 39.000 -0.000 0.000 1.045 121 F HN 0.112 nan 8.300 nan 0.000 0.516 122 L N -0.201 121.029 121.223 0.012 0.000 2.591 122 L HA 0.254 4.594 4.340 -0.000 0.000 0.228 122 L C 1.592 178.437 176.870 -0.041 0.000 1.133 122 L CA 0.583 55.395 54.840 -0.046 0.000 0.880 122 L CB -0.813 41.273 42.059 0.045 0.000 1.033 122 L HN 0.373 nan 8.230 nan 0.000 0.450 123 G N 0.036 108.819 108.800 -0.029 0.000 2.136 123 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 123 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 123 G C 0.447 175.385 174.900 0.063 0.000 0.989 123 G CA -0.093 45.007 45.100 -0.001 0.000 0.682 123 G HN 0.507 nan 8.290 nan 0.000 0.522 124 G N -0.505 108.377 108.800 0.138 0.000 2.537 124 G HA2 0.828 4.788 3.960 -0.000 0.000 0.297 124 G HA3 0.828 4.788 3.960 -0.000 0.000 0.297 124 G C -0.143 174.915 174.900 0.265 0.000 1.310 124 G CA -0.067 45.149 45.100 0.194 0.000 1.027 124 G HN 1.022 nan 8.290 nan 0.000 0.505 125 K N -0.724 119.797 120.400 0.201 0.000 2.568 125 K HA 0.318 4.638 4.320 -0.000 0.000 0.273 125 K C -1.280 175.314 176.600 -0.009 0.000 0.951 125 K CA -0.970 55.423 56.287 0.175 0.000 0.854 125 K CB 1.985 34.553 32.500 0.115 0.000 1.424 125 K HN 0.318 nan 8.250 nan 0.000 0.427 126 K N 2.062 122.418 120.400 -0.075 0.000 2.278 126 K HA 0.026 4.346 4.320 -0.000 0.000 0.237 126 K C -0.590 175.958 176.600 -0.086 0.000 1.229 126 K CA 0.080 56.262 56.287 -0.175 0.000 1.155 126 K CB -0.147 32.225 32.500 -0.213 0.000 1.590 126 K HN 0.568 nan 8.250 nan 0.000 0.290 127 D N 1.016 121.379 120.400 -0.062 0.000 2.501 127 D HA 0.013 4.653 4.640 -0.000 0.000 0.226 127 D C -0.313 175.964 176.300 -0.038 0.000 1.198 127 D CA -0.369 53.610 54.000 -0.035 0.000 0.830 127 D CB 0.192 40.985 40.800 -0.011 0.000 1.014 127 D HN 0.306 nan 8.370 nan 0.000 0.496 128 K N -0.156 120.207 120.400 -0.061 0.000 2.575 128 K HA 0.458 4.778 4.320 -0.000 0.000 0.279 128 K C -0.670 175.872 176.600 -0.097 0.000 0.969 128 K CA -1.155 55.099 56.287 -0.054 0.000 0.868 128 K CB 1.375 33.865 32.500 -0.017 0.000 1.457 128 K HN 0.042 nan 8.250 nan 0.000 0.426 129 I N -0.306 120.211 120.570 -0.089 0.000 2.395 129 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 129 I C -0.520 175.462 176.117 -0.225 0.000 1.023 129 I CA -0.792 60.428 61.300 -0.133 0.000 1.350 129 I CB 0.560 38.507 38.000 -0.088 0.000 1.409 129 I HN 0.485 nan 8.210 nan 0.000 0.507 130 I N 6.063 126.413 120.570 -0.368 0.000 2.312 130 I HA 0.246 4.416 4.170 -0.000 0.000 0.291 130 I C -0.033 175.828 176.117 -0.428 0.000 1.031 130 I CA 0.017 60.881 61.300 -0.728 0.000 1.293 130 I CB 1.053 38.623 38.000 -0.716 0.000 1.403 130 I HN 0.713 nan 8.210 nan 0.000 0.484 131 Q N 5.131 124.759 119.800 -0.287 0.000 2.325 131 Q HA 0.324 4.664 4.340 -0.000 0.000 0.270 131 Q C -0.680 175.369 176.000 0.081 0.000 1.020 131 Q CA -0.477 55.308 55.803 -0.029 0.000 0.785 131 Q CB 2.158 30.927 28.738 0.051 0.000 1.259 131 Q HN 0.609 nan 8.270 nan 0.000 0.452 132 T N 2.265 116.869 114.554 0.083 0.000 2.913 132 T HA 0.248 4.598 4.350 -0.000 0.000 0.287 132 T C -0.319 174.473 174.700 0.153 0.000 1.008 132 T CA -0.498 61.651 62.100 0.081 0.000 1.067 132 T CB 0.607 69.549 68.868 0.123 0.000 0.996 132 T HN 0.771 nan 8.240 nan 0.000 0.513 133 D N 1.241 121.676 120.400 0.058 0.000 2.478 133 D HA 0.326 4.966 4.640 -0.000 0.000 0.274 133 D C -0.961 175.287 176.300 -0.087 0.000 1.234 133 D CA -0.292 53.730 54.000 0.036 0.000 1.069 133 D CB 0.276 41.077 40.800 0.002 0.000 1.113 133 D HN 0.591 nan 8.370 nan 0.000 0.571 134 Y N -2.140 117.986 120.300 -0.289 0.000 2.534 134 Y HA 0.422 4.972 4.550 -0.000 0.000 0.345 134 Y C -1.095 174.689 175.900 -0.192 0.000 1.031 134 Y CA -0.805 57.044 58.100 -0.419 0.000 1.022 134 Y CB 2.476 40.387 38.460 -0.915 0.000 1.292 134 Y HN 0.366 nan 8.280 nan 0.000 0.459 135 T N 4.592 119.048 114.554 -0.165 0.000 2.771 135 T HA 0.406 4.756 4.350 -0.000 0.000 0.281 135 T C -1.002 173.777 174.700 0.132 0.000 0.982 135 T CA -0.534 61.568 62.100 0.004 0.000 0.978 135 T CB 0.833 69.722 68.868 0.035 0.000 0.930 135 T HN 0.374 nan 8.240 nan 0.000 0.447 136 V N 4.026 123.992 119.914 0.087 0.000 2.432 136 V HA 0.218 4.338 4.120 -0.000 0.000 0.271 136 V C 0.788 176.882 176.094 0.001 0.000 1.046 136 V CA -0.506 61.834 62.300 0.068 0.000 0.945 136 V CB 1.032 32.876 31.823 0.036 0.000 0.992 136 V HN 0.955 nan 8.190 nan 0.000 0.471 137 S N 4.602 120.298 115.700 -0.007 0.000 2.579 137 S HA 0.306 4.776 4.470 -0.000 0.000 0.275 137 S C 0.136 174.682 174.600 -0.090 0.000 1.345 137 S CA -0.259 57.871 58.200 -0.116 0.000 1.031 137 S CB 0.594 63.735 63.200 -0.097 0.000 0.892 137 S HN 0.670 nan 8.310 nan 0.000 0.529 138 I N 2.939 123.432 120.570 -0.128 0.000 2.517 138 I HA 0.119 4.289 4.170 -0.000 0.000 0.285 138 I C 0.073 176.160 176.117 -0.051 0.000 1.106 138 I CA 0.735 61.986 61.300 -0.082 0.000 1.402 138 I CB -0.030 37.913 38.000 -0.095 0.000 1.399 138 I HN 0.547 nan 8.210 nan 0.000 0.535 139 D N 5.615 126.001 120.400 -0.024 0.000 2.838 139 D HA 0.125 4.765 4.640 -0.000 0.000 0.334 139 D C -1.147 175.159 176.300 0.011 0.000 1.315 139 D CA -0.497 53.500 54.000 -0.005 0.000 0.917 139 D CB 1.377 42.179 40.800 0.004 0.000 1.435 139 D HN 0.414 nan 8.370 nan 0.000 0.517 140 E N 0.989 121.205 120.200 0.026 0.000 2.452 140 E HA 0.029 4.379 4.350 -0.000 0.000 0.261 140 E C -1.742 174.892 176.600 0.056 0.000 0.987 140 E CA -0.885 55.544 56.400 0.048 0.000 0.926 140 E CB 1.229 30.966 29.700 0.060 0.000 0.934 140 E HN 0.045 nan 8.360 nan 0.000 0.452 141 P HA -0.162 nan 4.420 nan 0.000 0.216 141 P C 0.946 178.222 177.300 -0.039 0.000 1.150 141 P CA 1.302 64.391 63.100 -0.018 0.000 0.843 141 P CB 0.052 31.716 31.700 -0.060 0.000 0.787 142 H N -0.724 118.345 119.070 -0.001 0.000 2.321 142 H HA -0.085 4.471 4.556 -0.000 0.000 0.300 142 H C 2.054 177.384 175.328 0.003 0.000 1.087 142 H CA 1.218 57.268 56.048 0.002 0.000 1.319 142 H CB -0.326 29.438 29.762 0.003 0.000 1.379 142 H HN 0.014 nan 8.280 nan 0.000 0.501 143 K N 1.203 121.684 120.400 0.134 0.000 2.044 143 K HA -0.147 4.173 4.320 -0.000 0.000 0.210 143 K C 2.259 178.885 176.600 0.044 0.000 1.049 143 K CA 1.251 57.581 56.287 0.072 0.000 0.927 143 K CB -0.353 32.179 32.500 0.054 0.000 0.713 143 K HN 0.298 nan 8.250 nan 0.000 0.443 144 M N -0.386 119.230 119.600 0.027 0.000 2.117 144 M HA -0.156 4.324 4.480 -0.000 0.000 0.262 144 M C 2.300 178.602 176.300 0.002 0.000 1.065 144 M CA 1.687 56.992 55.300 0.008 0.000 1.114 144 M CB -0.318 32.276 32.600 -0.010 0.000 1.361 144 M HN 0.136 nan 8.290 nan 0.000 0.408 145 A N 0.392 123.205 122.820 -0.011 0.000 1.930 145 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 145 A C 2.379 179.967 177.584 0.007 0.000 1.175 145 A CA 1.758 53.786 52.037 -0.016 0.000 0.627 145 A CB -0.848 18.124 19.000 -0.047 0.000 0.815 145 A HN 0.482 nan 8.150 nan 0.000 0.443 146 A N 0.413 123.247 122.820 0.024 0.000 1.883 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 146 A C 1.764 179.361 177.584 0.022 0.000 1.186 146 A CA 1.991 54.046 52.037 0.029 0.000 0.624 146 A CB -0.691 18.333 19.000 0.041 0.000 0.822 146 A HN 0.457 nan 8.150 nan 0.000 0.444 147 D N 0.169 120.584 120.400 0.025 0.000 2.104 147 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 147 D C 2.215 178.525 176.300 0.017 0.000 0.994 147 D CA 1.654 55.669 54.000 0.025 0.000 0.830 147 D CB -0.588 40.237 40.800 0.043 0.000 0.959 147 D HN 0.435 nan 8.370 nan 0.000 0.452 148 A N 0.616 123.447 122.820 0.019 0.000 1.940 148 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 148 A C 2.534 180.128 177.584 0.017 0.000 1.176 148 A CA 1.371 53.419 52.037 0.019 0.000 0.631 148 A CB -0.767 18.240 19.000 0.012 0.000 0.814 148 A HN 0.156 nan 8.150 nan 0.000 0.446 149 V N -0.373 119.549 119.914 0.013 0.000 2.237 149 V HA -0.302 3.818 4.120 -0.000 0.000 0.245 149 V C 2.718 178.817 176.094 0.008 0.000 1.046 149 V CA 2.403 64.711 62.300 0.013 0.000 1.007 149 V CB -0.832 30.998 31.823 0.012 0.000 0.638 149 V HN 0.705 nan 8.190 nan 0.000 0.445 150 Q N 0.070 119.871 119.800 0.002 0.000 2.133 150 Q HA -0.241 4.099 4.340 -0.000 0.000 0.208 150 Q C 1.880 177.869 176.000 -0.017 0.000 0.991 150 Q CA 2.276 58.072 55.803 -0.010 0.000 0.867 150 Q CB -0.557 28.171 28.738 -0.017 0.000 0.911 150 Q HN 0.683 nan 8.270 nan 0.000 0.417 151 I N -0.124 120.432 120.570 -0.024 0.000 2.226 151 I HA -0.280 3.890 4.170 -0.000 0.000 0.245 151 I C 2.429 178.606 176.117 0.099 0.000 1.100 151 I CA 1.507 62.802 61.300 -0.008 0.000 1.374 151 I CB -0.365 37.608 38.000 -0.046 0.000 1.057 151 I HN 0.254 nan 8.210 nan 0.000 0.413 152 K N 1.415 121.852 120.400 0.061 0.000 2.057 152 K HA -0.215 4.104 4.320 -0.000 0.000 0.207 152 K C 2.174 178.789 176.600 0.026 0.000 1.049 152 K CA 1.481 57.802 56.287 0.057 0.000 0.931 152 K CB 0.015 32.538 32.500 0.037 0.000 0.714 152 K HN 0.112 nan 8.250 nan 0.000 0.440 153 K N 0.340 120.747 120.400 0.011 0.000 2.063 153 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 153 K C 1.625 178.208 176.600 -0.029 0.000 1.048 153 K CA 1.613 57.895 56.287 -0.008 0.000 0.928 153 K CB -0.054 32.441 32.500 -0.009 0.000 0.713 153 K HN 0.185 nan 8.250 nan 0.000 0.442 154 N N -0.478 118.208 118.700 -0.023 0.000 2.573 154 N HA -0.064 4.676 4.740 -0.000 0.000 0.187 154 N C 0.914 176.307 175.510 -0.196 0.000 1.107 154 N CA 1.253 54.259 53.050 -0.073 0.000 0.918 154 N CB 0.482 38.960 38.487 -0.015 0.000 0.966 154 N HN 0.459 nan 8.380 nan 0.000 0.448 155 G N -0.920 107.800 108.800 -0.133 0.000 2.179 155 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 155 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 155 G C -0.143 174.638 174.900 -0.199 0.000 0.990 155 G CA -0.560 44.433 45.100 -0.178 0.000 0.646 155 G HN 0.209 nan 8.290 nan 0.000 0.517 156 F N 1.448 121.387 119.950 -0.018 0.000 2.484 156 F HA 0.435 4.962 4.527 -0.000 0.000 0.360 156 F C 1.582 177.393 175.800 0.018 0.000 1.101 156 F CA 0.350 58.359 58.000 0.015 0.000 1.251 156 F CB 0.817 39.836 39.000 0.031 0.000 1.132 156 F HN 0.133 nan 8.300 nan 0.000 0.570 157 E N 2.543 122.869 120.200 0.211 0.000 2.481 157 E HA 0.231 4.581 4.350 -0.000 0.000 0.198 157 E C -0.313 176.359 176.600 0.119 0.000 1.027 157 E CA 0.275 56.749 56.400 0.123 0.000 0.900 157 E CB 0.458 30.205 29.700 0.077 0.000 0.993 157 E HN 0.422 nan 8.360 nan 0.000 0.482 158 I N 1.744 122.407 120.570 0.155 0.000 2.512 158 I HA 0.351 4.521 4.170 -0.000 0.000 0.287 158 I C -0.647 175.520 176.117 0.083 0.000 1.069 158 I CA -0.654 60.705 61.300 0.099 0.000 1.056 158 I CB 2.024 40.082 38.000 0.096 0.000 1.229 158 I HN -0.146 nan 8.210 nan 0.000 0.429 159 I N 5.453 126.048 120.570 0.043 0.000 2.441 159 I HA 0.376 4.546 4.170 -0.000 0.000 0.295 159 I C -0.200 175.914 176.117 -0.005 0.000 0.994 159 I CA -0.729 60.590 61.300 0.032 0.000 1.144 159 I CB 2.016 40.037 38.000 0.035 0.000 1.314 159 I HN 0.513 nan 8.210 nan 0.000 0.445 160 K N 6.185 126.581 120.400 -0.006 0.000 2.339 160 K HA 0.561 4.881 4.320 -0.000 0.000 0.264 160 K C -1.481 175.109 176.600 -0.017 0.000 0.986 160 K CA -0.474 55.797 56.287 -0.026 0.000 0.866 160 K CB 1.397 33.879 32.500 -0.030 0.000 1.103 160 K HN 0.423 nan 8.250 nan 0.000 0.441 161 V N 4.857 124.754 119.914 -0.029 0.000 2.394 161 V HA 0.276 4.396 4.120 -0.000 0.000 0.282 161 V C -0.183 175.879 176.094 -0.054 0.000 1.031 161 V CA -0.982 61.300 62.300 -0.031 0.000 0.881 161 V CB 1.344 33.150 31.823 -0.028 0.000 0.982 161 V HN 0.658 nan 8.190 nan 0.000 0.451 162 K N 4.661 125.017 120.400 -0.074 0.000 2.310 162 K HA 0.397 4.717 4.320 -0.000 0.000 0.290 162 K C -0.104 176.434 176.600 -0.103 0.000 1.077 162 K CA 0.040 56.258 56.287 -0.115 0.000 0.922 162 K CB 1.310 33.710 32.500 -0.166 0.000 1.057 162 K HN 0.662 nan 8.250 nan 0.000 0.479 163 V N -1.114 118.725 119.914 -0.126 0.000 3.302 163 V HA 0.929 5.049 4.120 -0.000 0.000 0.304 163 V C 0.864 176.805 176.094 -0.255 0.000 1.209 163 V CA -0.110 62.132 62.300 -0.098 0.000 1.032 163 V CB 1.375 33.221 31.823 0.040 0.000 1.219 163 V HN 0.790 nan 8.190 nan 0.000 0.469 164 G N -1.790 106.859 108.800 -0.252 0.000 2.321 164 G HA2 0.128 4.088 3.960 -0.000 0.000 0.174 164 G HA3 0.128 4.088 3.960 -0.000 0.000 0.174 164 G C 0.374 175.240 174.900 -0.056 0.000 1.008 164 G CA 0.148 44.966 45.100 -0.470 0.000 0.739 164 G HN 1.514 nan 8.290 nan 0.000 0.502 165 G N 0.621 109.501 108.800 0.134 0.000 2.531 165 G HA2 0.609 4.569 3.960 -0.000 0.000 0.253 165 G HA3 0.609 4.569 3.960 -0.000 0.000 0.253 165 G C 0.874 175.925 174.900 0.252 0.000 1.439 165 G CA 0.705 45.896 45.100 0.151 0.000 1.056 165 G HN 1.512 nan 8.290 nan 0.000 0.555 166 S N -0.931 114.858 115.700 0.149 0.000 2.579 166 S HA 0.096 4.566 4.470 -0.000 0.000 0.275 166 S C 1.390 176.038 174.600 0.079 0.000 1.345 166 S CA 0.247 58.512 58.200 0.108 0.000 1.031 166 S CB 1.560 64.795 63.200 0.058 0.000 0.892 166 S HN 0.770 nan 8.310 nan 0.000 0.529 167 K N 1.418 121.811 120.400 -0.012 0.000 2.044 167 K HA -0.258 4.062 4.320 -0.000 0.000 0.210 167 K C 1.971 178.540 176.600 -0.051 0.000 1.049 167 K CA 1.987 58.211 56.287 -0.105 0.000 0.927 167 K CB -0.362 32.044 32.500 -0.156 0.000 0.713 167 K HN 0.852 nan 8.250 nan 0.000 0.443 168 E N 0.188 120.374 120.200 -0.024 0.000 2.033 168 E HA -0.235 4.114 4.350 -0.000 0.000 0.199 168 E C 2.092 178.689 176.600 -0.004 0.000 1.011 168 E CA 1.529 57.922 56.400 -0.012 0.000 0.815 168 E CB -0.115 29.584 29.700 -0.001 0.000 0.755 168 E HN 0.243 nan 8.360 nan 0.000 0.451 169 L N 1.424 122.657 121.223 0.016 0.000 2.056 169 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 169 L C 1.647 178.529 176.870 0.019 0.000 1.078 169 L CA 1.862 56.715 54.840 0.021 0.000 0.749 169 L CB -0.422 41.659 42.059 0.037 0.000 0.901 169 L HN 0.079 nan 8.230 nan 0.000 0.433 170 D N -1.261 119.171 120.400 0.053 0.000 2.178 170 D HA -0.128 4.512 4.640 -0.000 0.000 0.201 170 D C 2.301 178.591 176.300 -0.017 0.000 0.980 170 D CA 1.227 55.271 54.000 0.073 0.000 0.842 170 D CB 0.004 40.943 40.800 0.231 0.000 0.948 170 D HN 0.228 nan 8.370 nan 0.000 0.472 171 V N 0.584 120.466 119.914 -0.053 0.000 2.379 171 V HA -0.151 3.969 4.120 -0.000 0.000 0.245 171 V C 2.383 178.379 176.094 -0.163 0.000 1.044 171 V CA 1.330 63.554 62.300 -0.126 0.000 1.036 171 V CB -0.357 31.423 31.823 -0.071 0.000 0.664 171 V HN 0.188 nan 8.190 nan 0.000 0.453 172 E N 0.294 120.441 120.200 -0.089 0.000 2.118 172 E HA -0.256 4.094 4.350 -0.000 0.000 0.195 172 E C 2.432 178.961 176.600 -0.118 0.000 0.992 172 E CA 1.350 57.699 56.400 -0.085 0.000 0.804 172 E CB 0.009 29.683 29.700 -0.043 0.000 0.741 172 E HN 0.519 nan 8.360 nan 0.000 0.458 173 R N 0.083 120.524 120.500 -0.099 0.000 2.082 173 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 173 R C 2.441 178.654 176.300 -0.146 0.000 1.136 173 R CA 1.622 57.664 56.100 -0.096 0.000 0.935 173 R CB -0.299 29.971 30.300 -0.050 0.000 0.842 173 R HN 0.241 nan 8.270 nan 0.000 0.430 174 I N 0.838 121.283 120.570 -0.207 0.000 2.208 174 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 174 I C 2.495 178.364 176.117 -0.413 0.000 1.097 174 I CA 1.403 62.525 61.300 -0.297 0.000 1.363 174 I CB -1.007 36.769 38.000 -0.373 0.000 1.051 174 I HN 0.252 nan 8.210 nan 0.000 0.413 175 R N 0.653 120.828 120.500 -0.542 0.000 2.070 175 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 175 R C 2.418 178.664 176.300 -0.090 0.000 1.138 175 R CA 1.495 57.401 56.100 -0.323 0.000 0.936 175 R CB -0.171 30.047 30.300 -0.137 0.000 0.839 175 R HN 0.168 nan 8.270 nan 0.000 0.429 176 M N 0.331 119.863 119.600 -0.113 0.000 2.144 176 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 176 M C 2.318 178.575 176.300 -0.071 0.000 1.067 176 M CA 1.680 56.919 55.300 -0.102 0.000 1.095 176 M CB -0.385 32.113 32.600 -0.169 0.000 1.365 176 M HN 0.307 nan 8.290 nan 0.000 0.406 177 I N -0.927 119.598 120.570 -0.074 0.000 2.193 177 I HA -0.264 3.906 4.170 -0.000 0.000 0.240 177 I C 2.615 178.728 176.117 -0.008 0.000 1.084 177 I CA 0.979 62.254 61.300 -0.041 0.000 1.365 177 I CB -0.365 37.607 38.000 -0.046 0.000 1.064 177 I HN 0.193 nan 8.210 nan 0.000 0.410 178 R N 1.490 121.994 120.500 0.007 0.000 2.091 178 R HA -0.221 4.119 4.340 -0.000 0.000 0.238 178 R C 2.041 178.382 176.300 0.068 0.000 1.136 178 R CA 1.905 58.049 56.100 0.074 0.000 0.959 178 R CB -0.516 29.908 30.300 0.206 0.000 0.856 178 R HN 0.601 nan 8.270 nan 0.000 0.437 179 E N -1.477 118.759 120.200 0.060 0.000 2.435 179 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 179 E C 0.805 177.418 176.600 0.021 0.000 1.029 179 E CA 0.857 57.284 56.400 0.044 0.000 0.865 179 E CB 0.160 29.889 29.700 0.047 0.000 0.833 179 E HN 0.268 nan 8.360 nan 0.000 0.510 180 A N 0.360 123.186 122.820 0.010 0.000 2.390 180 A HA 0.635 4.955 4.320 -0.000 0.000 0.232 180 A C 1.548 179.139 177.584 0.011 0.000 1.233 180 A CA 0.368 52.409 52.037 0.006 0.000 0.907 180 A CB 0.472 19.467 19.000 -0.008 0.000 0.967 180 A HN 0.335 nan 8.150 nan 0.000 0.512 181 A N -1.905 120.925 122.820 0.016 0.000 2.480 181 A HA 0.566 4.886 4.320 -0.000 0.000 0.191 181 A C 0.995 178.592 177.584 0.022 0.000 1.503 181 A CA 0.951 52.999 52.037 0.019 0.000 1.110 181 A CB 0.050 19.061 19.000 0.019 0.000 1.401 181 A HN 2.074 nan 8.150 nan 0.000 0.533 182 G N -0.565 108.251 108.800 0.026 0.000 2.423 182 G HA2 0.169 4.129 3.960 -0.000 0.000 0.684 182 G HA3 0.169 4.129 3.960 -0.000 0.000 0.684 182 G C -0.839 174.080 174.900 0.033 0.000 1.309 182 G CA 0.091 45.207 45.100 0.026 0.000 0.950 182 G HN -0.027 nan 8.290 nan 0.000 0.587 183 D N -0.572 119.844 120.400 0.027 0.000 2.441 183 D HA 0.173 4.813 4.640 -0.000 0.000 0.210 183 D C 2.358 178.670 176.300 0.021 0.000 1.102 183 D CA 1.127 55.144 54.000 0.028 0.000 0.840 183 D CB 0.610 41.421 40.800 0.017 0.000 0.990 183 D HN 0.516 nan 8.370 nan 0.000 0.505 184 S N -0.006 115.705 115.700 0.019 0.000 2.441 184 S HA 0.071 4.541 4.470 -0.000 0.000 0.224 184 S C 1.137 175.750 174.600 0.021 0.000 1.043 184 S CA -0.345 57.865 58.200 0.017 0.000 0.948 184 S CB 0.178 63.386 63.200 0.014 0.000 0.810 184 S HN 0.201 nan 8.310 nan 0.000 0.504 185 I N 3.877 124.462 120.570 0.025 0.000 2.662 185 I HA 0.033 4.203 4.170 -0.000 0.000 0.285 185 I C 0.528 176.661 176.117 0.027 0.000 1.161 185 I CA 0.137 61.456 61.300 0.031 0.000 1.415 185 I CB 0.757 38.779 38.000 0.036 0.000 1.385 185 I HN 0.285 nan 8.210 nan 0.000 0.552 186 T N 7.987 122.557 114.554 0.027 0.000 2.870 186 T HA 0.425 4.775 4.350 -0.000 0.000 0.300 186 T C -0.544 174.151 174.700 -0.008 0.000 0.989 186 T CA -0.628 61.478 62.100 0.009 0.000 1.139 186 T CB 0.400 69.278 68.868 0.017 0.000 0.920 186 T HN 0.445 nan 8.240 nan 0.000 0.537 187 L N 2.892 124.094 121.223 -0.035 0.000 2.401 187 L HA 0.821 5.161 4.340 -0.000 0.000 0.266 187 L C -0.435 176.360 176.870 -0.125 0.000 0.991 187 L CA -1.263 53.543 54.840 -0.056 0.000 0.818 187 L CB 1.807 43.853 42.059 -0.022 0.000 1.321 187 L HN 0.876 nan 8.230 nan 0.000 0.413 188 R N 2.981 123.386 120.500 -0.158 0.000 2.803 188 R HA 0.961 5.301 4.340 -0.000 0.000 0.276 188 R C -0.882 175.356 176.300 -0.103 0.000 0.978 188 R CA -0.879 55.075 56.100 -0.242 0.000 0.939 188 R CB 2.285 32.307 30.300 -0.463 0.000 1.179 188 R HN 0.918 nan 8.270 nan 0.000 0.472 189 I N -1.625 118.914 120.570 -0.052 0.000 2.846 189 I HA 0.633 4.803 4.170 -0.000 0.000 0.307 189 I C -1.338 174.767 176.117 -0.020 0.000 1.053 189 I CA -0.932 60.358 61.300 -0.017 0.000 1.050 189 I CB 2.572 40.589 38.000 0.029 0.000 1.239 189 I HN 0.561 nan 8.210 nan 0.000 0.439 190 D N 2.926 123.280 120.400 -0.077 0.000 2.855 190 D HA 0.569 5.209 4.640 -0.000 0.000 0.241 190 D C -0.040 176.114 176.300 -0.244 0.000 1.277 190 D CA -0.359 53.563 54.000 -0.129 0.000 0.918 190 D CB 2.415 43.155 40.800 -0.100 0.000 1.462 190 D HN 0.757 nan 8.370 nan 0.000 0.559 191 A N 3.412 126.005 122.820 -0.378 0.000 2.169 191 A HA 0.131 4.451 4.320 -0.000 0.000 0.210 191 A C 0.743 178.083 177.584 -0.406 0.000 1.168 191 A CA -0.004 51.659 52.037 -0.623 0.000 0.813 191 A CB -0.162 18.099 19.000 -1.232 0.000 0.861 191 A HN 0.669 nan 8.150 nan 0.000 0.481 192 N N 0.349 118.895 118.700 -0.258 0.000 2.688 192 N HA -0.234 4.506 4.740 -0.000 0.000 0.258 192 N C -0.277 175.147 175.510 -0.144 0.000 1.016 192 N CA 1.299 54.251 53.050 -0.162 0.000 0.747 192 N CB -1.527 36.886 38.487 -0.123 0.000 0.895 192 N HN 0.764 nan 8.380 nan 0.000 0.543 193 Q N -3.839 115.870 119.800 -0.151 0.000 2.460 193 Q HA -0.253 4.087 4.340 -0.000 0.000 0.248 193 Q C 1.402 177.336 176.000 -0.109 0.000 0.847 193 Q CA 1.171 56.922 55.803 -0.087 0.000 1.214 193 Q CB -1.770 26.954 28.738 -0.022 0.000 1.523 193 Q HN 0.680 nan 8.270 nan 0.000 0.602 194 G N -0.330 108.315 108.800 -0.259 0.000 2.422 194 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.218 194 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.218 194 G C 0.222 175.078 174.900 -0.073 0.000 1.146 194 G CA 0.511 45.461 45.100 -0.250 0.000 0.769 194 G HN 0.258 nan 8.290 nan 0.000 0.547 195 W N 1.072 122.380 121.300 0.013 0.000 2.359 195 W HA 0.593 5.253 4.660 0.000 0.000 0.344 195 W C 0.734 177.262 176.519 0.015 0.000 1.170 195 W CA -1.550 55.802 57.345 0.012 0.000 1.296 195 W CB 0.384 29.849 29.460 0.009 0.000 1.197 195 W HN 0.115 nan 8.180 nan 0.000 0.618 196 S N -0.297 115.556 115.700 0.254 0.000 2.614 196 S HA 0.183 4.653 4.470 -0.000 0.000 0.265 196 S C 0.825 175.508 174.600 0.138 0.000 1.303 196 S CA -0.681 57.606 58.200 0.146 0.000 1.000 196 S CB 1.157 64.412 63.200 0.092 0.000 0.935 196 S HN 0.255 nan 8.310 nan 0.000 0.551 197 V N 1.074 121.044 119.914 0.094 0.000 2.324 197 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 197 V C 2.817 178.934 176.094 0.040 0.000 1.060 197 V CA 2.548 64.892 62.300 0.074 0.000 1.042 197 V CB -1.322 30.529 31.823 0.046 0.000 0.650 197 V HN 0.982 nan 8.190 nan 0.000 0.450 198 E N 0.658 120.871 120.200 0.022 0.000 2.012 198 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 198 E C 2.289 178.858 176.600 -0.052 0.000 1.007 198 E CA 2.321 58.716 56.400 -0.010 0.000 0.816 198 E CB -0.730 28.969 29.700 -0.001 0.000 0.762 198 E HN 0.582 nan 8.360 nan 0.000 0.451 199 T N 0.663 115.186 114.554 -0.051 0.000 2.833 199 T HA -0.128 4.222 4.350 -0.000 0.000 0.269 199 T C 1.714 176.191 174.700 -0.372 0.000 1.054 199 T CA 1.197 63.200 62.100 -0.162 0.000 1.135 199 T CB -0.469 68.346 68.868 -0.089 0.000 0.869 199 T HN 0.339 nan 8.240 nan 0.000 0.466 200 A N 1.690 124.399 122.820 -0.185 0.000 1.835 200 A HA -0.054 4.266 4.320 -0.000 0.000 0.215 200 A C 2.250 179.673 177.584 -0.269 0.000 1.199 200 A CA 1.420 53.333 52.037 -0.207 0.000 0.615 200 A CB -0.919 18.195 19.000 0.189 0.000 0.838 200 A HN 0.490 nan 8.150 nan 0.000 0.444 201 I N -0.295 120.205 120.570 -0.117 0.000 2.194 201 I HA -0.310 3.860 4.170 -0.000 0.000 0.246 201 I C 2.531 178.566 176.117 -0.136 0.000 1.093 201 I CA 1.876 63.121 61.300 -0.091 0.000 1.355 201 I CB -0.467 37.507 38.000 -0.044 0.000 1.046 201 I HN 0.460 nan 8.210 nan 0.000 0.413 202 E N 0.093 120.191 120.200 -0.171 0.000 2.072 202 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 202 E C 2.176 178.647 176.600 -0.215 0.000 0.985 202 E CA 1.777 58.081 56.400 -0.161 0.000 0.801 202 E CB -0.092 29.522 29.700 -0.143 0.000 0.750 202 E HN 0.471 nan 8.360 nan 0.000 0.452 203 T N 1.438 115.764 114.554 -0.380 0.000 2.857 203 T HA -0.053 4.297 4.350 -0.000 0.000 0.266 203 T C 1.929 176.436 174.700 -0.321 0.000 1.048 203 T CA 0.594 62.426 62.100 -0.447 0.000 1.139 203 T CB -0.073 68.256 68.868 -0.899 0.000 0.874 203 T HN 0.071 nan 8.240 nan 0.000 0.455 204 L N 1.391 122.430 121.223 -0.308 0.000 2.141 204 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 204 L C 2.988 179.826 176.870 -0.053 0.000 1.094 204 L CA 1.447 56.211 54.840 -0.126 0.000 0.763 204 L CB -0.828 41.195 42.059 -0.059 0.000 0.908 204 L HN 0.478 nan 8.230 nan 0.000 0.437 205 T N -2.977 111.538 114.554 -0.066 0.000 2.937 205 T HA -0.090 4.260 4.350 -0.000 0.000 0.260 205 T C 1.802 176.494 174.700 -0.013 0.000 1.051 205 T CA 0.407 62.489 62.100 -0.031 0.000 1.141 205 T CB -0.402 68.445 68.868 -0.035 0.000 0.879 205 T HN 0.166 nan 8.240 nan 0.000 0.459 206 L N 0.061 121.267 121.223 -0.030 0.000 2.450 206 L HA 0.184 4.524 4.340 -0.000 0.000 0.224 206 L C 2.133 179.064 176.870 0.101 0.000 1.149 206 L CA 0.813 55.661 54.840 0.013 0.000 0.816 206 L CB -0.244 41.800 42.059 -0.024 0.000 0.932 206 L HN 0.305 nan 8.230 nan 0.000 0.449 207 L N -1.678 119.596 121.223 0.084 0.000 2.515 207 L HA -0.008 4.332 4.340 -0.000 0.000 0.223 207 L C 2.265 179.267 176.870 0.221 0.000 1.079 207 L CA 0.115 55.068 54.840 0.187 0.000 0.857 207 L CB -0.092 42.008 42.059 0.069 0.000 1.050 207 L HN 0.214 nan 8.230 nan 0.000 0.476 208 E N 1.670 121.931 120.200 0.101 0.000 2.114 208 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 208 E C -0.643 175.977 176.600 0.032 0.000 1.008 208 E CA 1.693 58.128 56.400 0.058 0.000 0.810 208 E CB -0.574 29.138 29.700 0.021 0.000 0.739 208 E HN 0.308 nan 8.360 nan 0.000 0.456 209 P HA -0.187 nan 4.420 nan 0.000 0.217 209 P C 0.466 177.632 177.300 -0.223 0.000 1.148 209 P CA 1.399 64.395 63.100 -0.173 0.000 0.828 209 P CB -0.330 31.172 31.700 -0.330 0.000 0.783 210 Y N -0.961 119.332 120.300 -0.012 0.000 2.578 210 Y HA 0.089 4.639 4.550 -0.000 0.000 0.297 210 Y C 0.759 176.652 175.900 -0.012 0.000 1.176 210 Y CA 0.083 58.176 58.100 -0.011 0.000 1.315 210 Y CB -1.188 37.266 38.460 -0.009 0.000 1.031 210 Y HN -0.007 nan 8.280 nan 0.000 0.524 211 N N 1.164 119.915 118.700 0.085 0.000 2.610 211 N HA -0.220 4.520 4.740 -0.000 0.000 0.271 211 N C -0.984 174.549 175.510 0.040 0.000 1.146 211 N CA 0.539 53.615 53.050 0.043 0.000 0.711 211 N CB -1.288 37.212 38.487 0.022 0.000 0.883 211 N HN 0.564 nan 8.380 nan 0.000 0.548 212 I N -1.170 119.421 120.570 0.034 0.000 2.460 212 I HA 0.414 4.584 4.170 -0.000 0.000 0.298 212 I C 1.360 177.445 176.117 -0.054 0.000 0.989 212 I CA -0.629 60.667 61.300 -0.007 0.000 1.173 212 I CB 1.796 39.805 38.000 0.014 0.000 1.338 212 I HN 0.393 nan 8.210 nan 0.000 0.456 213 Q N 3.019 122.726 119.800 -0.154 0.000 2.049 213 Q HA -0.027 4.313 4.340 -0.000 0.000 0.198 213 Q C -0.578 175.283 176.000 -0.232 0.000 0.971 213 Q CA 1.788 57.448 55.803 -0.239 0.000 0.833 213 Q CB 0.063 28.549 28.738 -0.419 0.000 0.896 213 Q HN 0.950 nan 8.270 nan 0.000 0.434 214 H N -3.882 115.120 119.070 -0.114 0.000 2.987 214 H HA 0.404 4.960 4.556 -0.000 0.000 0.316 214 H C -1.901 173.387 175.328 -0.066 0.000 1.380 214 H CA -1.424 54.561 56.048 -0.105 0.000 1.160 214 H CB 0.650 30.300 29.762 -0.186 0.000 1.865 214 H HN 0.078 nan 8.280 nan 0.000 0.521 215 C N 1.717 121.126 119.300 0.183 0.000 2.369 215 C HA 0.514 4.974 4.460 -0.000 0.000 0.322 215 C C -0.383 174.654 174.990 0.078 0.000 1.258 215 C CA -0.223 58.875 59.018 0.132 0.000 1.487 215 C CB -0.059 27.782 27.740 0.168 0.000 2.165 215 C HN 0.853 nan 8.230 nan 0.000 0.483 216 E N 2.539 122.756 120.200 0.028 0.000 2.259 216 E HA 0.243 4.593 4.350 -0.000 0.000 0.281 216 E C -0.187 176.380 176.600 -0.056 0.000 1.027 216 E CA 0.166 56.547 56.400 -0.031 0.000 0.838 216 E CB 0.715 30.381 29.700 -0.057 0.000 1.066 216 E HN 0.743 nan 8.360 nan 0.000 0.401 217 E N 2.965 123.147 120.200 -0.030 0.000 2.359 217 E HA -0.193 4.157 4.350 -0.000 0.000 0.157 217 E C -1.953 174.604 176.600 -0.072 0.000 1.718 217 E CA -0.007 56.375 56.400 -0.030 0.000 0.620 217 E CB -0.038 29.630 29.700 -0.052 0.000 1.057 217 E HN 0.321 nan 8.360 nan 0.000 0.322 218 P HA -0.047 nan 4.420 nan 0.000 0.221 218 P C 0.553 177.896 177.300 0.071 0.000 1.155 218 P CA 1.339 64.463 63.100 0.041 0.000 0.812 218 P CB 0.171 32.068 31.700 0.329 0.000 0.801 219 V N -4.231 115.734 119.914 0.086 0.000 3.155 219 V HA 0.608 4.728 4.120 -0.000 0.000 0.313 219 V C 0.190 176.320 176.094 0.061 0.000 1.162 219 V CA -1.399 60.958 62.300 0.095 0.000 1.048 219 V CB 1.033 32.933 31.823 0.127 0.000 1.092 219 V HN -0.034 nan 8.190 nan 0.000 0.447 220 S N 0.989 116.728 115.700 0.064 0.000 2.642 220 S HA -0.006 4.464 4.470 -0.000 0.000 0.308 220 S C 1.530 176.183 174.600 0.088 0.000 1.255 220 S CA 0.672 58.910 58.200 0.063 0.000 1.057 220 S CB 0.133 63.371 63.200 0.063 0.000 0.785 220 S HN 1.118 nan 8.310 nan 0.000 0.500 221 R N 4.084 124.636 120.500 0.085 0.000 2.200 221 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 221 R C 1.038 177.449 176.300 0.185 0.000 1.127 221 R CA 1.551 57.721 56.100 0.116 0.000 0.989 221 R CB -0.598 29.747 30.300 0.075 0.000 0.869 221 R HN 0.556 nan 8.270 nan 0.000 0.459 222 N N 1.078 119.863 118.700 0.141 0.000 2.396 222 N HA -0.013 4.727 4.740 -0.000 0.000 0.180 222 N C 0.948 176.522 175.510 0.108 0.000 1.028 222 N CA 0.839 53.976 53.050 0.144 0.000 0.893 222 N CB 0.127 38.666 38.487 0.087 0.000 0.967 222 N HN 0.317 nan 8.380 nan 0.000 0.440 223 L N 1.442 122.716 121.223 0.086 0.000 3.034 223 L HA 0.176 4.516 4.340 -0.000 0.000 0.245 223 L C 0.996 177.868 176.870 0.004 0.000 1.295 223 L CA -0.397 54.446 54.840 0.005 0.000 1.068 223 L CB -0.465 41.609 42.059 0.026 0.000 1.426 223 L HN 0.125 nan 8.230 nan 0.000 0.531 224 Y N -1.281 119.045 120.300 0.044 0.000 2.403 224 Y HA -0.181 4.369 4.550 0.000 0.000 0.291 224 Y C 2.409 178.339 175.900 0.051 0.000 1.143 224 Y CA 1.100 59.230 58.100 0.049 0.000 1.257 224 Y CB -1.202 37.287 38.460 0.049 0.000 0.984 224 Y HN 0.309 nan 8.280 nan 0.000 0.550 225 T N -2.116 112.100 114.554 -0.563 0.000 2.962 225 T HA 0.056 4.405 4.350 -0.000 0.000 0.270 225 T C 1.819 176.450 174.700 -0.116 0.000 1.088 225 T CA 0.758 62.637 62.100 -0.369 0.000 1.127 225 T CB -0.571 68.035 68.868 -0.437 0.000 0.883 225 T HN 0.488 nan 8.240 nan 0.000 0.493 226 A N 0.573 123.351 122.820 -0.070 0.000 2.238 226 A HA 0.456 4.776 4.320 -0.000 0.000 0.208 226 A C 2.168 179.773 177.584 0.035 0.000 1.177 226 A CA 0.013 52.045 52.037 -0.008 0.000 0.804 226 A CB -0.705 18.296 19.000 0.003 0.000 0.823 226 A HN 0.530 nan 8.150 nan 0.000 0.482 227 L N -0.271 120.989 121.223 0.062 0.000 2.027 227 L HA -0.101 4.239 4.340 -0.000 0.000 0.206 227 L C -0.477 176.436 176.870 0.073 0.000 1.074 227 L CA 1.412 56.306 54.840 0.090 0.000 0.745 227 L CB -1.343 40.797 42.059 0.135 0.000 0.898 227 L HN 0.206 nan 8.230 nan 0.000 0.433 228 P HA -0.241 nan 4.420 nan 0.000 0.216 228 P C 1.403 178.727 177.300 0.039 0.000 1.153 228 P CA 1.455 64.587 63.100 0.054 0.000 0.858 228 P CB -0.039 31.691 31.700 0.050 0.000 0.789 229 K N -0.093 120.326 120.400 0.032 0.000 2.103 229 K HA -0.145 4.175 4.320 -0.000 0.000 0.207 229 K C 1.950 178.566 176.600 0.028 0.000 1.048 229 K CA 1.429 57.730 56.287 0.024 0.000 0.930 229 K CB -0.497 32.013 32.500 0.017 0.000 0.716 229 K HN 0.098 nan 8.250 nan 0.000 0.444 230 I N 0.288 120.882 120.570 0.039 0.000 2.353 230 I HA -0.204 3.966 4.170 -0.000 0.000 0.248 230 I C 2.712 178.855 176.117 0.043 0.000 1.119 230 I CA 0.721 62.048 61.300 0.044 0.000 1.417 230 I CB -0.347 37.694 38.000 0.068 0.000 1.078 230 I HN 0.228 nan 8.210 nan 0.000 0.421 231 R N 1.211 121.739 120.500 0.047 0.000 2.105 231 R HA -0.223 4.117 4.340 -0.000 0.000 0.239 231 R C 2.178 178.495 176.300 0.030 0.000 1.135 231 R CA 1.777 57.902 56.100 0.041 0.000 0.967 231 R CB -0.063 30.262 30.300 0.042 0.000 0.861 231 R HN 0.472 nan 8.270 nan 0.000 0.442 232 Q N -0.979 118.837 119.800 0.025 0.000 2.212 232 Q HA 0.030 4.370 4.340 -0.000 0.000 0.199 232 Q C 1.921 177.930 176.000 0.013 0.000 0.950 232 Q CA 1.083 56.896 55.803 0.018 0.000 0.863 232 Q CB 0.193 28.941 28.738 0.017 0.000 0.944 232 Q HN 0.387 nan 8.270 nan 0.000 0.465 233 A N -0.271 122.557 122.820 0.013 0.000 2.119 233 A HA 0.002 4.322 4.320 -0.000 0.000 0.216 233 A C 0.703 178.290 177.584 0.004 0.000 1.152 233 A CA 0.278 52.319 52.037 0.006 0.000 0.708 233 A CB 0.110 19.112 19.000 0.003 0.000 0.805 233 A HN 0.338 nan 8.150 nan 0.000 0.460 234 C N -1.899 117.409 119.300 0.013 0.000 2.455 234 C HA 0.604 5.064 4.460 -0.000 0.000 0.320 234 C C 1.504 176.506 174.990 0.019 0.000 1.226 234 C CA -0.742 58.284 59.018 0.014 0.000 1.569 234 C CB 1.532 29.285 27.740 0.022 0.000 2.200 234 C HN 0.683 nan 8.230 nan 0.000 0.491 235 R N 1.366 121.876 120.500 0.016 0.000 2.062 235 R HA 0.234 4.574 4.340 -0.000 0.000 0.226 235 R C 0.520 176.836 176.300 0.027 0.000 1.125 235 R CA 0.807 56.918 56.100 0.018 0.000 0.966 235 R CB -0.191 30.116 30.300 0.012 0.000 0.861 235 R HN 0.766 nan 8.270 nan 0.000 0.433 236 I N 3.423 124.013 120.570 0.033 0.000 2.919 236 I HA -0.069 4.101 4.170 -0.000 0.000 0.299 236 I C -1.954 174.196 176.117 0.055 0.000 1.221 236 I CA -1.116 60.211 61.300 0.046 0.000 1.424 236 I CB 0.194 38.229 38.000 0.059 0.000 1.358 236 I HN 0.090 nan 8.210 nan 0.000 0.551 237 P HA 0.179 nan 4.420 nan 0.000 0.271 237 P C -0.583 176.760 177.300 0.071 0.000 1.218 237 P CA -0.163 62.972 63.100 0.058 0.000 0.780 237 P CB 0.531 32.269 31.700 0.063 0.000 0.901 238 I N -0.596 120.002 120.570 0.047 0.000 2.441 238 I HA 0.635 4.805 4.170 -0.000 0.000 0.295 238 I C -0.601 175.515 176.117 -0.001 0.000 0.994 238 I CA -1.217 60.112 61.300 0.048 0.000 1.144 238 I CB 1.937 39.982 38.000 0.074 0.000 1.314 238 I HN 0.225 nan 8.210 nan 0.000 0.445 239 M N 5.877 125.458 119.600 -0.031 0.000 2.167 239 M HA 0.673 5.153 4.480 -0.000 0.000 0.333 239 M C -0.618 175.683 176.300 0.002 0.000 1.030 239 M CA -0.464 54.788 55.300 -0.080 0.000 0.963 239 M CB 1.572 34.003 32.600 -0.283 0.000 1.589 239 M HN 0.902 nan 8.290 nan 0.000 0.431 240 A N 3.918 126.794 122.820 0.093 0.000 2.404 240 A HA 0.247 4.567 4.320 -0.000 0.000 0.273 240 A C -0.129 177.482 177.584 0.046 0.000 1.144 240 A CA -0.319 51.780 52.037 0.104 0.000 0.806 240 A CB 0.174 19.290 19.000 0.193 0.000 1.080 240 A HN 0.975 nan 8.150 nan 0.000 0.509 241 D N 1.542 121.937 120.400 -0.008 0.000 2.855 241 D HA -0.004 4.636 4.640 -0.000 0.000 0.257 241 D C 1.326 177.598 176.300 -0.046 0.000 1.542 241 D CA 0.548 54.520 54.000 -0.047 0.000 1.164 241 D CB -0.082 40.669 40.800 -0.082 0.000 1.004 241 D HN 0.500 nan 8.370 nan 0.000 0.293 242 E N 0.169 120.347 120.200 -0.036 0.000 2.219 242 E HA -0.081 4.269 4.350 -0.000 0.000 0.198 242 E C 1.998 178.587 176.600 -0.018 0.000 0.998 242 E CA 1.039 57.430 56.400 -0.016 0.000 0.818 242 E CB -0.100 29.599 29.700 -0.002 0.000 0.741 242 E HN 0.043 nan 8.360 nan 0.000 0.477 243 S N -0.904 114.786 115.700 -0.017 0.000 2.489 243 S HA -0.000 4.470 4.470 -0.000 0.000 0.228 243 S C 0.560 175.096 174.600 -0.107 0.000 0.995 243 S CA 0.166 58.347 58.200 -0.031 0.000 0.934 243 S CB 0.153 63.373 63.200 0.033 0.000 0.771 243 S HN 0.352 nan 8.310 nan 0.000 0.522 244 C N 1.009 120.235 119.300 -0.123 0.000 2.362 244 C HA 0.560 5.020 4.460 -0.000 0.000 0.309 244 C C 1.306 176.185 174.990 -0.185 0.000 1.110 244 C CA -0.907 57.966 59.018 -0.241 0.000 1.485 244 C CB -1.420 26.056 27.740 -0.440 0.000 1.949 244 C HN 0.582 nan 8.230 nan 0.000 0.419 245 C N 3.459 122.679 119.300 -0.133 0.000 2.519 245 C HA 0.277 4.737 4.460 -0.000 0.000 0.297 245 C C 1.097 176.049 174.990 -0.064 0.000 1.414 245 C CA 0.393 59.373 59.018 -0.063 0.000 1.893 245 C CB -0.881 26.848 27.740 -0.018 0.000 2.134 245 C HN 0.965 nan 8.230 nan 0.000 0.580 246 N N 0.179 118.845 118.700 -0.055 0.000 2.815 246 N HA 0.264 5.004 4.740 -0.000 0.000 0.315 246 N C 0.633 176.088 175.510 -0.092 0.000 1.320 246 N CA 0.270 53.299 53.050 -0.035 0.000 0.846 246 N CB 0.214 38.738 38.487 0.062 0.000 1.344 246 N HN 0.164 nan 8.380 nan 0.000 0.593 247 S N -0.814 114.805 115.700 -0.134 0.000 2.368 247 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 247 S C 1.466 175.938 174.600 -0.214 0.000 1.030 247 S CA 0.761 58.825 58.200 -0.226 0.000 0.999 247 S CB -1.000 62.012 63.200 -0.313 0.000 0.844 247 S HN 0.456 nan 8.310 nan 0.000 0.459 248 F N 2.905 122.824 119.950 -0.050 0.000 2.095 248 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 248 F C 2.534 178.288 175.800 -0.076 0.000 1.104 248 F CA 1.538 59.514 58.000 -0.042 0.000 1.232 248 F CB -0.895 38.091 39.000 -0.024 0.000 0.987 248 F HN 0.165 nan 8.300 nan 0.000 0.475 249 D N 0.249 120.693 120.400 0.072 0.000 2.133 249 D HA -0.210 4.430 4.640 -0.000 0.000 0.195 249 D C 2.333 178.553 176.300 -0.133 0.000 0.997 249 D CA 1.595 55.543 54.000 -0.087 0.000 0.840 249 D CB -0.704 40.011 40.800 -0.141 0.000 0.947 249 D HN 0.286 nan 8.370 nan 0.000 0.452 250 A N 0.852 123.561 122.820 -0.185 0.000 1.877 250 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 250 A C 2.163 179.777 177.584 0.051 0.000 1.186 250 A CA 1.871 53.776 52.037 -0.220 0.000 0.620 250 A CB -0.672 18.141 19.000 -0.311 0.000 0.822 250 A HN 0.262 nan 8.150 nan 0.000 0.443 251 E N -0.534 119.683 120.200 0.028 0.000 2.058 251 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 251 E C 2.294 178.949 176.600 0.092 0.000 0.997 251 E CA 1.437 57.877 56.400 0.067 0.000 0.801 251 E CB -0.135 29.592 29.700 0.046 0.000 0.746 251 E HN 0.562 nan 8.360 nan 0.000 0.450 252 R N 0.010 120.556 120.500 0.077 0.000 2.096 252 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 252 R C 2.445 178.813 176.300 0.113 0.000 1.127 252 R CA 1.130 57.282 56.100 0.086 0.000 0.968 252 R CB -0.124 30.197 30.300 0.035 0.000 0.861 252 R HN 0.250 nan 8.270 nan 0.000 0.440 253 L N 0.138 121.421 121.223 0.101 0.000 2.093 253 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 253 L C 2.321 179.301 176.870 0.183 0.000 1.085 253 L CA 1.079 56.021 54.840 0.169 0.000 0.755 253 L CB -0.274 41.914 42.059 0.215 0.000 0.904 253 L HN 0.243 nan 8.230 nan 0.000 0.435 254 I N -0.561 120.121 120.570 0.187 0.000 2.179 254 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 254 I C 2.654 178.830 176.117 0.098 0.000 1.088 254 I CA 1.209 62.587 61.300 0.130 0.000 1.357 254 I CB -0.245 37.832 38.000 0.127 0.000 1.051 254 I HN 0.312 nan 8.210 nan 0.000 0.409 255 Q N 1.142 121.003 119.800 0.102 0.000 2.133 255 Q HA -0.220 4.120 4.340 -0.000 0.000 0.208 255 Q C 1.876 177.928 176.000 0.087 0.000 0.991 255 Q CA 2.052 57.908 55.803 0.089 0.000 0.867 255 Q CB -0.163 28.632 28.738 0.095 0.000 0.911 255 Q HN 0.759 nan 8.270 nan 0.000 0.417 256 I N -2.874 117.761 120.570 0.107 0.000 3.891 256 I HA 0.184 4.354 4.170 -0.000 0.000 0.331 256 I C -0.638 175.532 176.117 0.088 0.000 1.406 256 I CA -0.236 61.123 61.300 0.099 0.000 1.139 256 I CB -0.069 38.005 38.000 0.124 0.000 1.056 256 I HN 0.124 nan 8.210 nan 0.000 0.399 257 Q N 1.257 121.106 119.800 0.082 0.000 2.431 257 Q HA -0.249 4.091 4.340 -0.000 0.000 0.344 257 Q C 1.305 177.349 176.000 0.073 0.000 1.384 257 Q CA 0.418 56.260 55.803 0.064 0.000 0.984 257 Q CB -0.904 27.862 28.738 0.046 0.000 1.204 257 Q HN 0.825 nan 8.270 nan 0.000 0.392 258 A N -0.721 122.162 122.820 0.106 0.000 2.016 258 A HA 0.123 4.443 4.320 -0.000 0.000 0.217 258 A C 0.947 178.589 177.584 0.097 0.000 1.162 258 A CA 1.260 53.371 52.037 0.124 0.000 0.662 258 A CB 0.211 19.326 19.000 0.191 0.000 0.812 258 A HN 0.972 nan 8.150 nan 0.000 0.450 259 C N -4.109 115.233 119.300 0.069 0.000 3.321 259 C HA 0.615 5.075 4.460 -0.000 0.000 0.329 259 C C 0.160 175.127 174.990 -0.039 0.000 1.394 259 C CA -0.443 58.596 59.018 0.035 0.000 1.291 259 C CB 0.754 28.537 27.740 0.072 0.000 1.606 259 C HN 0.306 nan 8.230 nan 0.000 0.463 260 D N 0.974 121.344 120.400 -0.050 0.000 2.240 260 D HA 0.112 4.752 4.640 -0.000 0.000 0.206 260 D C 0.865 177.068 176.300 -0.163 0.000 0.963 260 D CA 1.625 55.579 54.000 -0.077 0.000 0.863 260 D CB 0.433 41.216 40.800 -0.027 0.000 0.973 260 D HN 0.902 nan 8.370 nan 0.000 0.501 261 S N -0.694 114.887 115.700 -0.197 0.000 2.596 261 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 261 S C -1.000 173.494 174.600 -0.177 0.000 1.155 261 S CA -0.955 57.084 58.200 -0.267 0.000 0.827 261 S CB 1.595 64.689 63.200 -0.176 0.000 1.130 261 S HN -0.161 nan 8.310 nan 0.000 0.467 262 F N 1.565 121.469 119.950 -0.077 0.000 2.483 262 F HA 0.617 5.144 4.527 -0.000 0.000 0.329 262 F C 0.584 176.320 175.800 -0.107 0.000 1.064 262 F CA -1.509 56.444 58.000 -0.077 0.000 0.986 262 F CB 1.142 40.114 39.000 -0.047 0.000 1.218 262 F HN 0.693 nan 8.300 nan 0.000 0.484 263 N N 2.469 121.235 118.700 0.110 0.000 2.558 263 N HA 0.245 4.985 4.740 -0.000 0.000 0.242 263 N C -1.611 173.903 175.510 0.008 0.000 0.979 263 N CA -0.414 52.641 53.050 0.009 0.000 0.931 263 N CB 0.731 39.183 38.487 -0.058 0.000 1.122 263 N HN 0.551 nan 8.380 nan 0.000 0.508 264 L N 3.453 124.699 121.223 0.037 0.000 2.290 264 L HA 0.467 4.807 4.340 -0.000 0.000 0.284 264 L C -0.498 176.398 176.870 0.044 0.000 1.078 264 L CA 0.228 55.086 54.840 0.031 0.000 0.815 264 L CB 0.285 42.380 42.059 0.059 0.000 1.162 264 L HN 0.374 nan 8.230 nan 0.000 0.435 265 K N 5.496 125.918 120.400 0.038 0.000 2.468 265 K HA 0.331 4.651 4.320 -0.000 0.000 0.252 265 K C 0.439 177.095 176.600 0.094 0.000 0.932 265 K CA -0.727 55.601 56.287 0.068 0.000 0.794 265 K CB 2.179 34.718 32.500 0.064 0.000 1.241 265 K HN 0.587 nan 8.250 nan 0.000 0.428 266 L N 0.769 122.040 121.223 0.079 0.000 2.093 266 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 266 L C 2.099 179.029 176.870 0.099 0.000 1.085 266 L CA 1.374 56.252 54.840 0.064 0.000 0.755 266 L CB -0.523 41.551 42.059 0.026 0.000 0.904 266 L HN 0.700 nan 8.230 nan 0.000 0.435 267 S N 0.290 116.088 115.700 0.164 0.000 2.370 267 S HA -0.225 4.245 4.470 -0.000 0.000 0.226 267 S C 1.866 176.599 174.600 0.222 0.000 1.033 267 S CA 1.202 59.513 58.200 0.185 0.000 1.011 267 S CB -0.360 63.014 63.200 0.290 0.000 0.852 267 S HN 0.427 nan 8.310 nan 0.000 0.457 268 K N 1.639 122.201 120.400 0.270 0.000 2.097 268 K HA 0.003 4.323 4.320 -0.000 0.000 0.205 268 K C 2.275 178.927 176.600 0.087 0.000 1.050 268 K CA 1.448 57.843 56.287 0.180 0.000 0.938 268 K CB -0.272 32.310 32.500 0.138 0.000 0.718 268 K HN 0.603 nan 8.250 nan 0.000 0.442 269 S N -0.211 115.530 115.700 0.068 0.000 2.575 269 S HA 0.326 4.796 4.470 -0.000 0.000 0.215 269 S C 0.945 175.570 174.600 0.042 0.000 0.966 269 S CA 0.182 58.402 58.200 0.034 0.000 0.911 269 S CB 0.521 63.729 63.200 0.014 0.000 0.780 269 S HN 0.291 nan 8.310 nan 0.000 0.514 270 A N -0.380 122.472 122.820 0.053 0.000 2.887 270 A HA 0.268 4.588 4.320 -0.000 0.000 0.257 270 A C 1.158 178.785 177.584 0.073 0.000 1.372 270 A CA 0.666 52.734 52.037 0.051 0.000 0.879 270 A CB -1.856 17.163 19.000 0.032 0.000 1.082 270 A HN 2.255 nan 8.150 nan 0.000 0.703 271 G N -2.512 106.330 108.800 0.071 0.000 2.315 271 G HA2 0.300 4.260 3.960 -0.000 0.000 0.296 271 G HA3 0.300 4.260 3.960 -0.000 0.000 0.296 271 G C 0.365 175.292 174.900 0.046 0.000 1.289 271 G CA -0.198 44.952 45.100 0.084 0.000 0.996 271 G HN 0.816 nan 8.290 nan 0.000 0.487 272 I N 0.694 121.272 120.570 0.013 0.000 2.333 272 I HA -0.056 4.114 4.170 -0.000 0.000 0.246 272 I C 3.058 179.147 176.117 -0.048 0.000 1.106 272 I CA 1.911 63.128 61.300 -0.139 0.000 1.411 272 I CB -0.513 37.145 38.000 -0.570 0.000 1.082 272 I HN 0.665 nan 8.210 nan 0.000 0.420 273 T N 0.665 115.302 114.554 0.138 0.000 2.592 273 T HA -0.304 4.046 4.350 -0.000 0.000 0.267 273 T C 1.681 176.423 174.700 0.070 0.000 1.060 273 T CA 2.412 64.622 62.100 0.183 0.000 1.167 273 T CB -0.538 68.459 68.868 0.215 0.000 0.863 273 T HN 0.299 nan 8.240 nan 0.000 0.431 274 N N 0.728 119.457 118.700 0.047 0.000 2.409 274 N HA 0.122 4.862 4.740 -0.000 0.000 0.179 274 N C 1.828 177.327 175.510 -0.018 0.000 1.032 274 N CA 0.860 53.911 53.050 0.002 0.000 0.898 274 N CB -0.321 38.167 38.487 0.001 0.000 0.971 274 N HN 0.372 nan 8.380 nan 0.000 0.441 275 A N 0.486 123.301 122.820 -0.007 0.000 1.972 275 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 275 A C 2.111 179.688 177.584 -0.012 0.000 1.169 275 A CA 0.901 52.931 52.037 -0.012 0.000 0.635 275 A CB -0.719 18.278 19.000 -0.004 0.000 0.810 275 A HN 0.361 nan 8.150 nan 0.000 0.446 276 L N -0.336 120.879 121.223 -0.014 0.000 2.042 276 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 276 L C 2.422 179.284 176.870 -0.013 0.000 1.076 276 L CA 1.294 56.129 54.840 -0.009 0.000 0.749 276 L CB -0.699 41.358 42.059 -0.004 0.000 0.893 276 L HN 0.405 nan 8.230 nan 0.000 0.432 277 N N 0.470 119.153 118.700 -0.028 0.000 2.084 277 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 277 N C 1.925 177.409 175.510 -0.044 0.000 1.030 277 N CA 1.466 54.486 53.050 -0.051 0.000 0.849 277 N CB -0.226 38.205 38.487 -0.094 0.000 1.012 277 N HN 0.313 nan 8.380 nan 0.000 0.423 278 I N 1.107 121.648 120.570 -0.048 0.000 2.208 278 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 278 I C 2.073 178.222 176.117 0.055 0.000 1.097 278 I CA 0.961 62.244 61.300 -0.029 0.000 1.363 278 I CB -0.245 37.708 38.000 -0.080 0.000 1.051 278 I HN 0.070 nan 8.210 nan 0.000 0.413 279 I N 0.291 120.884 120.570 0.038 0.000 2.179 279 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 279 I C 2.767 178.901 176.117 0.028 0.000 1.088 279 I CA 1.243 62.572 61.300 0.049 0.000 1.357 279 I CB -0.337 37.683 38.000 0.033 0.000 1.051 279 I HN 0.157 nan 8.210 nan 0.000 0.409 280 R N 1.397 121.901 120.500 0.007 0.000 2.094 280 R HA -0.185 4.155 4.340 -0.000 0.000 0.239 280 R C 2.201 178.494 176.300 -0.012 0.000 1.137 280 R CA 1.804 57.898 56.100 -0.011 0.000 0.943 280 R CB -0.674 29.614 30.300 -0.019 0.000 0.850 280 R HN 0.257 nan 8.270 nan 0.000 0.433 281 L N -0.140 121.090 121.223 0.011 0.000 2.013 281 L HA -0.202 4.138 4.340 -0.000 0.000 0.212 281 L C 2.619 179.511 176.870 0.037 0.000 1.073 281 L CA 1.578 56.437 54.840 0.033 0.000 0.753 281 L CB -0.776 41.326 42.059 0.073 0.000 0.890 281 L HN 0.406 nan 8.230 nan 0.000 0.432 282 A N -0.302 122.570 122.820 0.087 0.000 1.940 282 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 282 A C 2.153 179.688 177.584 -0.081 0.000 1.176 282 A CA 1.862 53.905 52.037 0.009 0.000 0.631 282 A CB -0.456 18.586 19.000 0.070 0.000 0.814 282 A HN 0.489 nan 8.150 nan 0.000 0.446 283 E N -0.488 119.666 120.200 -0.077 0.000 2.017 283 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 283 E C 2.250 178.677 176.600 -0.289 0.000 0.997 283 E CA 1.462 57.777 56.400 -0.141 0.000 0.804 283 E CB -0.245 29.400 29.700 -0.090 0.000 0.757 283 E HN 0.723 nan 8.360 nan 0.000 0.448 284 Q N -0.428 119.248 119.800 -0.207 0.000 2.297 284 Q HA -0.109 4.231 4.340 -0.000 0.000 0.208 284 Q C 1.323 177.151 176.000 -0.287 0.000 0.981 284 Q CA 1.117 56.780 55.803 -0.233 0.000 0.876 284 Q CB 0.074 28.752 28.738 -0.099 0.000 0.921 284 Q HN 0.170 nan 8.270 nan 0.000 0.446 285 A N -0.546 122.141 122.820 -0.222 0.000 2.465 285 A HA 0.074 4.394 4.320 -0.000 0.000 0.255 285 A C -0.570 176.986 177.584 -0.047 0.000 1.274 285 A CA -0.405 51.574 52.037 -0.096 0.000 0.920 285 A CB -0.036 18.935 19.000 -0.048 0.000 1.033 285 A HN 0.397 nan 8.150 nan 0.000 0.516 286 H N -1.214 117.831 119.070 -0.042 0.000 2.655 286 H HA -0.163 4.393 4.556 -0.000 0.000 0.313 286 H C -0.183 175.101 175.328 -0.072 0.000 1.141 286 H CA 1.262 57.283 56.048 -0.046 0.000 1.138 286 H CB -1.574 28.168 29.762 -0.032 0.000 1.446 286 H HN 0.568 nan 8.280 nan 0.000 0.415 287 M N 2.009 121.569 119.600 -0.067 0.000 2.149 287 M HA 0.256 4.736 4.480 -0.000 0.000 0.342 287 M C -2.019 174.213 176.300 -0.114 0.000 1.068 287 M CA -1.532 53.683 55.300 -0.141 0.000 0.991 287 M CB 1.887 34.283 32.600 -0.340 0.000 1.596 287 M HN -0.135 nan 8.290 nan 0.000 0.439 288 P HA 0.082 nan 4.420 nan 0.000 0.266 288 P C -1.030 176.259 177.300 -0.018 0.000 1.195 288 P CA -0.149 62.941 63.100 -0.017 0.000 0.768 288 P CB 0.621 32.394 31.700 0.120 0.000 0.838 289 V N 3.691 123.600 119.914 -0.008 0.000 2.555 289 V HA 0.312 4.432 4.120 -0.000 0.000 0.302 289 V C 0.293 176.395 176.094 0.014 0.000 1.038 289 V CA -0.547 61.770 62.300 0.029 0.000 0.887 289 V CB 1.578 33.430 31.823 0.048 0.000 0.991 289 V HN 0.538 nan 8.190 nan 0.000 0.434 290 Q N 3.113 122.930 119.800 0.029 0.000 2.271 290 Q HA 0.619 4.959 4.340 -0.000 0.000 0.258 290 Q C -1.436 174.551 176.000 -0.022 0.000 0.936 290 Q CA -0.460 55.326 55.803 -0.027 0.000 0.909 290 Q CB 1.966 30.675 28.738 -0.048 0.000 1.253 290 Q HN 0.593 nan 8.270 nan 0.000 0.440 291 V N 3.850 123.743 119.914 -0.035 0.000 2.439 291 V HA 0.726 4.846 4.120 -0.000 0.000 0.282 291 V C 0.566 176.788 176.094 0.213 0.000 1.039 291 V CA 0.153 62.543 62.300 0.149 0.000 0.913 291 V CB 1.024 33.048 31.823 0.335 0.000 0.983 291 V HN 0.957 nan 8.190 nan 0.000 0.460 292 G N 2.417 111.369 108.800 0.253 0.000 3.085 292 G HA2 0.904 4.864 3.960 -0.000 0.000 0.264 292 G HA3 0.904 4.864 3.960 -0.000 0.000 0.264 292 G C -0.331 174.715 174.900 0.243 0.000 1.206 292 G CA -0.083 45.202 45.100 0.308 0.000 0.809 292 G HN 1.158 nan 8.290 nan 0.000 0.592 293 G N -2.193 106.662 108.800 0.090 0.000 2.428 293 G HA2 0.512 4.471 3.960 -0.000 0.000 0.305 293 G HA3 0.512 4.471 3.960 -0.000 0.000 0.305 293 G C -0.992 173.731 174.900 -0.296 0.000 1.260 293 G CA -0.378 44.648 45.100 -0.123 0.000 0.853 293 G HN 0.423 nan 8.290 nan 0.000 0.480 294 F N -1.269 118.733 119.950 0.087 0.000 2.283 294 F HA 0.587 5.114 4.527 -0.000 0.000 0.190 294 F C 1.305 177.235 175.800 0.217 0.000 1.255 294 F CA -0.223 57.857 58.000 0.133 0.000 1.215 294 F CB -0.019 39.098 39.000 0.194 0.000 1.703 294 F HN 0.146 nan 8.300 nan 0.000 0.386 295 L N 0.622 122.135 121.223 0.483 0.000 3.062 295 L HA 0.301 4.641 4.340 -0.000 0.000 0.255 295 L C -0.680 176.477 176.870 0.479 0.000 1.274 295 L CA 0.032 55.120 54.840 0.414 0.000 1.047 295 L CB -0.619 41.640 42.059 0.333 0.000 1.402 295 L HN 0.118 nan 8.230 nan 0.000 0.550 296 E N -0.245 120.181 120.200 0.376 0.000 2.418 296 E HA 0.187 4.537 4.350 -0.000 0.000 0.261 296 E C 0.866 177.721 176.600 0.424 0.000 1.070 296 E CA 0.196 56.755 56.400 0.265 0.000 0.931 296 E CB 0.485 30.098 29.700 -0.145 0.000 0.954 296 E HN 0.339 nan 8.360 nan 0.000 0.439 297 S N 2.172 118.083 115.700 0.351 0.000 2.633 297 S HA 0.124 4.594 4.470 -0.000 0.000 0.257 297 S C 0.982 175.643 174.600 0.101 0.000 1.265 297 S CA -0.421 57.852 58.200 0.123 0.000 0.980 297 S CB 0.644 64.012 63.200 0.281 0.000 1.017 297 S HN 0.535 nan 8.310 nan 0.000 0.577 298 R N -0.565 119.906 120.500 -0.048 0.000 2.249 298 R HA -0.029 4.311 4.340 -0.000 0.000 0.230 298 R C 2.088 178.380 176.300 -0.013 0.000 1.121 298 R CA 1.016 57.126 56.100 0.017 0.000 0.997 298 R CB -0.800 29.487 30.300 -0.022 0.000 0.867 298 R HN 0.653 nan 8.270 nan 0.000 0.465 299 L N -0.189 120.990 121.223 -0.073 0.000 2.027 299 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 299 L C 2.250 179.097 176.870 -0.038 0.000 1.074 299 L CA 1.783 56.546 54.840 -0.129 0.000 0.745 299 L CB -0.540 41.360 42.059 -0.265 0.000 0.898 299 L HN 0.160 nan 8.230 nan 0.000 0.433 300 G N -0.842 107.954 108.800 -0.007 0.000 2.404 300 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.215 300 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.215 300 G C 1.302 176.071 174.900 -0.218 0.000 1.174 300 G CA 0.770 45.811 45.100 -0.099 0.000 0.780 300 G HN 0.377 nan 8.290 nan 0.000 0.537 301 F N 1.413 121.280 119.950 -0.138 0.000 2.365 301 F HA 0.016 4.543 4.527 -0.000 0.000 0.300 301 F C 2.960 178.519 175.800 -0.402 0.000 1.090 301 F CA 1.359 59.154 58.000 -0.343 0.000 1.408 301 F CB -0.372 38.413 39.000 -0.358 0.000 1.060 301 F HN 0.034 nan 8.300 nan 0.000 0.534 302 T N -0.409 114.101 114.554 -0.073 0.000 2.777 302 T HA -0.148 4.202 4.350 -0.000 0.000 0.266 302 T C 2.354 177.081 174.700 0.045 0.000 1.040 302 T CA 1.209 63.272 62.100 -0.062 0.000 1.141 302 T CB -0.504 68.360 68.868 -0.007 0.000 0.868 302 T HN 0.291 nan 8.240 nan 0.000 0.444 303 A N 1.589 124.433 122.820 0.040 0.000 1.883 303 A HA 0.089 4.409 4.320 -0.000 0.000 0.217 303 A C 2.653 180.256 177.584 0.031 0.000 1.186 303 A CA 1.961 54.041 52.037 0.071 0.000 0.624 303 A CB -1.204 17.802 19.000 0.010 0.000 0.822 303 A HN 0.502 nan 8.150 nan 0.000 0.444 304 A N -0.131 122.636 122.820 -0.088 0.000 1.883 304 A HA 0.082 4.402 4.320 -0.000 0.000 0.217 304 A C 2.526 180.115 177.584 0.010 0.000 1.186 304 A CA 2.416 54.416 52.037 -0.063 0.000 0.624 304 A CB -1.102 17.789 19.000 -0.183 0.000 0.822 304 A HN 1.152 nan 8.150 nan 0.000 0.444 305 A N -1.483 121.232 122.820 -0.175 0.000 1.933 305 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 305 A C 2.054 179.622 177.584 -0.025 0.000 1.175 305 A CA 1.561 53.556 52.037 -0.070 0.000 0.628 305 A CB -0.913 17.946 19.000 -0.235 0.000 0.814 305 A HN 0.680 nan 8.150 nan 0.000 0.444 306 H N -0.751 118.336 119.070 0.029 0.000 2.353 306 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 306 H C 2.292 177.686 175.328 0.109 0.000 1.090 306 H CA 1.882 57.993 56.048 0.104 0.000 1.327 306 H CB -0.293 29.538 29.762 0.115 0.000 1.383 306 H HN 0.300 nan 8.280 nan 0.000 0.508 307 V N 1.095 121.128 119.914 0.198 0.000 2.427 307 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 307 V C 2.778 178.961 176.094 0.149 0.000 1.051 307 V CA 1.242 63.622 62.300 0.133 0.000 1.048 307 V CB -0.940 30.929 31.823 0.076 0.000 0.666 307 V HN 0.444 nan 8.190 nan 0.000 0.456 308 A N -0.240 122.699 122.820 0.199 0.000 2.084 308 A HA -0.159 4.161 4.320 -0.000 0.000 0.221 308 A C 1.982 179.672 177.584 0.176 0.000 1.161 308 A CA 1.572 53.764 52.037 0.258 0.000 0.653 308 A CB -0.520 18.738 19.000 0.430 0.000 0.802 308 A HN 0.562 nan 8.150 nan 0.000 0.457 309 L N -0.551 120.735 121.223 0.105 0.000 2.611 309 L HA 0.057 4.397 4.340 -0.000 0.000 0.229 309 L C 1.497 178.419 176.870 0.087 0.000 1.137 309 L CA -0.213 54.655 54.840 0.047 0.000 0.901 309 L CB 0.239 42.258 42.059 -0.068 0.000 1.098 309 L HN 0.179 nan 8.230 nan 0.000 0.456 310 V N -1.715 118.260 119.914 0.101 0.000 3.235 310 V HA 0.024 4.144 4.120 -0.000 0.000 0.259 310 V C 0.891 177.019 176.094 0.056 0.000 1.133 310 V CA 0.678 63.029 62.300 0.085 0.000 1.128 310 V CB 0.448 32.314 31.823 0.072 0.000 0.757 310 V HN 0.432 nan 8.190 nan 0.000 0.469 311 S N -1.322 114.410 115.700 0.052 0.000 2.535 311 S HA 0.393 4.863 4.470 -0.000 0.000 0.272 311 S C -0.025 174.590 174.600 0.026 0.000 1.149 311 S CA -0.693 57.526 58.200 0.032 0.000 0.888 311 S CB 1.915 65.128 63.200 0.022 0.000 1.110 311 S HN 0.089 nan 8.310 nan 0.000 0.463 312 K N 1.697 122.104 120.400 0.012 0.000 2.486 312 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 312 K C 1.719 178.307 176.600 -0.020 0.000 1.033 312 K CA 1.021 57.309 56.287 0.002 0.000 1.004 312 K CB -0.153 32.347 32.500 0.001 0.000 0.798 312 K HN 0.620 nan 8.250 nan 0.000 0.495 313 T N 0.127 114.669 114.554 -0.020 0.000 3.023 313 T HA 0.105 4.455 4.350 -0.000 0.000 0.266 313 T C 0.437 175.097 174.700 -0.067 0.000 1.093 313 T CA 0.227 62.303 62.100 -0.039 0.000 1.129 313 T CB -0.018 68.830 68.868 -0.033 0.000 0.899 313 T HN 0.045 nan 8.240 nan 0.000 0.491 314 I N 1.892 122.434 120.570 -0.047 0.000 2.471 314 I HA 0.149 4.319 4.170 -0.000 0.000 0.286 314 I C 1.177 177.179 176.117 -0.191 0.000 1.079 314 I CA -0.423 60.824 61.300 -0.089 0.000 1.398 314 I CB 0.819 38.827 38.000 0.013 0.000 1.403 314 I HN 0.387 nan 8.210 nan 0.000 0.530 315 C N 3.340 122.362 119.300 -0.463 0.000 4.150 315 C HA 0.353 4.813 4.460 -0.000 0.000 0.330 315 C C -0.316 174.059 174.990 -1.025 0.000 1.905 315 C CA -0.601 58.046 59.018 -0.618 0.000 1.724 315 C CB -1.240 26.161 27.740 -0.565 0.000 3.096 315 C HN 0.581 nan 8.230 nan 0.000 0.601 316 Y N 0.328 120.132 120.300 -0.826 0.000 2.485 316 Y HA 0.731 5.281 4.550 -0.000 0.000 0.345 316 Y C -0.610 174.623 175.900 -1.112 0.000 0.998 316 Y CA -1.032 56.649 58.100 -0.699 0.000 1.059 316 Y CB 1.108 39.435 38.460 -0.221 0.000 1.234 316 Y HN 0.193 nan 8.280 nan 0.000 0.461 317 Y N 0.392 120.646 120.300 -0.076 0.000 2.386 317 Y HA 0.383 4.933 4.550 0.000 0.000 0.334 317 Y C -1.015 174.610 175.900 -0.459 0.000 1.002 317 Y CA -1.406 56.405 58.100 -0.481 0.000 1.068 317 Y CB 1.946 39.989 38.460 -0.695 0.000 1.203 317 Y HN 0.488 nan 8.280 nan 0.000 0.443 318 D N 2.737 122.908 120.400 -0.382 0.000 2.432 318 D HA 0.351 4.991 4.640 -0.000 0.000 0.265 318 D C -1.251 175.070 176.300 0.036 0.000 1.160 318 D CA -0.330 53.582 54.000 -0.146 0.000 0.911 318 D CB 0.135 40.914 40.800 -0.035 0.000 1.052 318 D HN 0.309 nan 8.370 nan 0.000 0.508 319 F N 1.665 121.562 119.950 -0.090 0.000 2.850 319 F HA 0.178 4.705 4.527 0.000 0.000 0.329 319 F C 1.282 176.730 175.800 -0.586 0.000 1.182 319 F CA -0.850 56.881 58.000 -0.449 0.000 1.270 319 F CB 0.294 39.166 39.000 -0.212 0.000 0.979 319 F HN 0.279 nan 8.300 nan 0.000 0.506 320 D N -1.412 118.784 120.400 -0.339 0.000 2.213 320 D HA -0.122 4.518 4.640 -0.000 0.000 0.205 320 D C 1.727 177.696 176.300 -0.553 0.000 0.961 320 D CA 1.374 55.112 54.000 -0.437 0.000 0.853 320 D CB -1.017 39.363 40.800 -0.701 0.000 0.967 320 D HN 0.268 nan 8.370 nan 0.000 0.496 321 T N -0.509 113.727 114.554 -0.529 0.000 2.737 321 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 321 T C -0.767 173.723 174.700 -0.350 0.000 1.040 321 T CA 1.224 63.096 62.100 -0.379 0.000 1.142 321 T CB -1.665 67.089 68.868 -0.189 0.000 0.861 321 T HN 0.137 nan 8.240 nan 0.000 0.456 322 P HA 0.019 nan 4.420 nan 0.000 0.218 322 P C 1.490 178.397 177.300 -0.655 0.000 1.148 322 P CA 0.823 63.366 63.100 -0.928 0.000 0.822 322 P CB -0.378 30.928 31.700 -0.656 0.000 0.784 323 L N -2.253 118.685 121.223 -0.475 0.000 2.456 323 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 323 L C 2.067 178.925 176.870 -0.021 0.000 1.148 323 L CA 1.031 55.722 54.840 -0.248 0.000 0.825 323 L CB -0.841 41.153 42.059 -0.108 0.000 0.937 323 L HN 0.050 nan 8.230 nan 0.000 0.450 324 M N -1.449 118.156 119.600 0.009 0.000 2.495 324 M HA 0.111 4.591 4.480 -0.000 0.000 0.237 324 M C -0.118 176.347 176.300 0.275 0.000 1.131 324 M CA 0.047 55.433 55.300 0.143 0.000 1.032 324 M CB 0.241 32.888 32.600 0.079 0.000 1.513 324 M HN -0.070 nan 8.290 nan 0.000 0.488 325 F N 1.445 121.371 119.950 -0.040 0.000 2.471 325 F HA 0.040 4.567 4.527 -0.000 0.000 0.353 325 F C 1.619 177.413 175.800 -0.010 0.000 1.113 325 F CA -0.312 57.677 58.000 -0.019 0.000 1.262 325 F CB 0.239 39.226 39.000 -0.022 0.000 1.146 325 F HN 0.079 nan 8.300 nan 0.000 0.578 326 E N 1.041 121.315 120.200 0.124 0.000 2.204 326 E HA 0.124 4.474 4.350 -0.000 0.000 0.194 326 E C -0.206 176.449 176.600 0.091 0.000 0.989 326 E CA 0.789 57.235 56.400 0.077 0.000 0.824 326 E CB 0.246 29.965 29.700 0.033 0.000 0.756 326 E HN 0.556 nan 8.360 nan 0.000 0.477 327 A N 0.663 123.563 122.820 0.134 0.000 2.540 327 A HA 0.229 4.549 4.320 -0.000 0.000 0.297 327 A C -1.736 175.934 177.584 0.143 0.000 1.056 327 A CA -0.790 51.309 52.037 0.103 0.000 0.700 327 A CB 1.495 20.536 19.000 0.068 0.000 1.280 327 A HN -0.008 nan 8.150 nan 0.000 0.398 328 D N 3.503 123.939 120.400 0.060 0.000 2.428 328 D HA 0.430 5.070 4.640 -0.000 0.000 0.221 328 D C -1.490 174.768 176.300 -0.070 0.000 1.123 328 D CA -1.499 52.509 54.000 0.013 0.000 0.869 328 D CB 1.277 42.050 40.800 -0.045 0.000 1.032 328 D HN 0.260 nan 8.370 nan 0.000 0.506 329 P HA 0.070 nan 4.420 nan 0.000 0.255 329 P C 0.080 177.258 177.300 -0.202 0.000 1.248 329 P CA -0.169 62.707 63.100 -0.373 0.000 0.807 329 P CB 0.507 31.563 31.700 -1.073 0.000 1.150 330 V N 1.468 121.278 119.914 -0.173 0.000 2.607 330 V HA 0.241 4.361 4.120 -0.000 0.000 0.289 330 V C 0.798 176.761 176.094 -0.217 0.000 1.053 330 V CA -0.524 61.604 62.300 -0.286 0.000 0.996 330 V CB 1.280 32.930 31.823 -0.289 0.000 0.995 330 V HN 0.033 nan 8.190 nan 0.000 0.476 331 R N 2.837 123.178 120.500 -0.265 0.000 2.338 331 R HA 0.600 4.940 4.340 -0.000 0.000 0.317 331 R C 0.654 176.842 176.300 -0.186 0.000 0.968 331 R CA 0.749 56.743 56.100 -0.177 0.000 0.849 331 R CB 0.952 31.166 30.300 -0.144 0.000 1.128 331 R HN 1.068 nan 8.270 nan 0.000 0.448 332 G N 2.734 111.461 108.800 -0.121 0.000 2.527 332 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.268 332 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.268 332 G C 0.391 175.231 174.900 -0.100 0.000 1.175 332 G CA -0.322 44.719 45.100 -0.097 0.000 0.962 332 G HN 1.524 nan 8.290 nan 0.000 0.560 333 G N -0.969 107.779 108.800 -0.087 0.000 2.804 333 G HA2 0.233 4.193 3.960 -0.000 0.000 0.230 333 G HA3 0.233 4.193 3.960 -0.000 0.000 0.230 333 G C 0.577 175.434 174.900 -0.071 0.000 1.386 333 G CA 0.812 45.867 45.100 -0.076 0.000 0.875 333 G HN 2.462 nan 8.290 nan 0.000 0.557 334 I N -1.893 118.620 120.570 -0.095 0.000 2.872 334 I HA 0.503 4.673 4.170 -0.000 0.000 0.291 334 I C 0.857 176.915 176.117 -0.097 0.000 1.216 334 I CA -0.435 60.777 61.300 -0.148 0.000 1.424 334 I CB 0.843 38.697 38.000 -0.243 0.000 1.351 334 I HN 1.120 nan 8.210 nan 0.000 0.592 335 V N 6.766 126.608 119.914 -0.121 0.000 2.495 335 V HA 0.447 4.567 4.120 -0.000 0.000 0.298 335 V C -0.958 175.091 176.094 -0.074 0.000 1.031 335 V CA -0.567 61.721 62.300 -0.020 0.000 0.871 335 V CB 1.416 33.230 31.823 -0.016 0.000 0.988 335 V HN 0.652 nan 8.190 nan 0.000 0.432 336 Y N 5.473 125.750 120.300 -0.038 0.000 2.404 336 Y HA 0.463 5.013 4.550 -0.000 0.000 0.344 336 Y C 0.887 176.764 175.900 -0.038 0.000 0.995 336 Y CA -0.011 58.080 58.100 -0.016 0.000 1.201 336 Y CB 1.015 39.488 38.460 0.021 0.000 1.151 336 Y HN 0.685 nan 8.280 nan 0.000 0.517 337 Q N 1.932 121.754 119.800 0.037 0.000 2.364 337 Q HA 0.298 4.638 4.340 -0.000 0.000 0.204 337 Q C -0.551 175.420 176.000 -0.049 0.000 1.002 337 Q CA -1.212 54.583 55.803 -0.013 0.000 1.012 337 Q CB 0.903 29.613 28.738 -0.046 0.000 1.188 337 Q HN 0.584 nan 8.270 nan 0.000 0.522 338 Q N 0.269 120.019 119.800 -0.083 0.000 2.394 338 Q HA 0.208 4.548 4.340 -0.000 0.000 0.248 338 Q C -0.559 175.350 176.000 -0.153 0.000 0.992 338 Q CA -0.103 55.616 55.803 -0.140 0.000 0.888 338 Q CB 0.576 29.246 28.738 -0.113 0.000 1.257 338 Q HN 0.543 nan 8.270 nan 0.000 0.462 339 R N 0.049 120.407 120.500 -0.238 0.000 3.963 339 R HA -0.197 4.143 4.340 -0.000 0.000 0.394 339 R C 0.715 176.946 176.300 -0.115 0.000 1.131 339 R CA 0.384 56.377 56.100 -0.178 0.000 1.059 339 R CB -2.384 27.867 30.300 -0.082 0.000 1.614 339 R HN 1.238 nan 8.270 nan 0.000 0.546 340 G N 0.526 109.221 108.800 -0.176 0.000 2.179 340 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.257 340 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.257 340 G C 0.252 175.206 174.900 0.089 0.000 1.010 340 G CA 0.441 45.632 45.100 0.152 0.000 0.736 340 G HN 0.422 nan 8.290 nan 0.000 0.513 341 I N 1.117 121.678 120.570 -0.015 0.000 2.496 341 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 341 I C 0.678 176.721 176.117 -0.123 0.000 1.080 341 I CA -0.429 60.830 61.300 -0.070 0.000 1.404 341 I CB 0.689 38.643 38.000 -0.077 0.000 1.403 341 I HN -0.065 nan 8.210 nan 0.000 0.539 342 I N 5.920 126.376 120.570 -0.190 0.000 2.412 342 I HA 0.333 4.503 4.170 -0.000 0.000 0.296 342 I C 0.047 176.025 176.117 -0.232 0.000 0.987 342 I CA -0.378 60.759 61.300 -0.272 0.000 1.180 342 I CB 1.502 39.332 38.000 -0.283 0.000 1.340 342 I HN 0.652 nan 8.210 nan 0.000 0.455 343 E N 4.684 124.754 120.200 -0.217 0.000 2.171 343 E HA 0.500 4.850 4.350 -0.000 0.000 0.271 343 E C -1.375 175.106 176.600 -0.197 0.000 0.916 343 E CA -0.606 55.684 56.400 -0.183 0.000 0.774 343 E CB 2.155 31.779 29.700 -0.128 0.000 1.128 343 E HN 0.341 nan 8.360 nan 0.000 0.403 344 V N 5.858 125.640 119.914 -0.221 0.000 2.465 344 V HA 0.278 4.398 4.120 -0.000 0.000 0.279 344 V C -2.094 173.925 176.094 -0.125 0.000 1.045 344 V CA -1.857 60.288 62.300 -0.258 0.000 0.938 344 V CB 1.085 32.664 31.823 -0.405 0.000 0.986 344 V HN 0.754 nan 8.190 nan 0.000 0.467 345 P HA 0.041 nan 4.420 nan 0.000 0.266 345 P C 0.259 177.672 177.300 0.189 0.000 1.193 345 P CA 0.306 63.441 63.100 0.058 0.000 0.770 345 P CB 0.761 32.523 31.700 0.104 0.000 0.836 346 E N -0.152 120.139 120.200 0.152 0.000 2.511 346 E HA 0.025 4.375 4.350 -0.000 0.000 0.209 346 E C 0.247 176.908 176.600 0.102 0.000 0.986 346 E CA -0.024 56.488 56.400 0.187 0.000 0.974 346 E CB 0.204 29.988 29.700 0.139 0.000 1.030 346 E HN 0.573 nan 8.360 nan 0.000 0.490 347 T N -1.331 113.268 114.554 0.075 0.000 2.813 347 T HA 0.496 4.846 4.350 -0.000 0.000 0.297 347 T C 0.630 175.340 174.700 0.017 0.000 1.036 347 T CA -0.385 61.735 62.100 0.033 0.000 1.044 347 T CB 1.390 70.270 68.868 0.020 0.000 0.993 347 T HN 0.104 nan 8.240 nan 0.000 0.535 348 A N 1.289 124.104 122.820 -0.009 0.000 2.520 348 A HA 0.582 4.902 4.320 -0.000 0.000 0.235 348 A C 1.367 178.926 177.584 -0.041 0.000 1.065 348 A CA 0.340 52.358 52.037 -0.032 0.000 0.764 348 A CB -1.320 17.663 19.000 -0.029 0.000 1.002 348 A HN 2.395 nan 8.150 nan 0.000 0.502 349 G N -0.191 108.559 108.800 -0.083 0.000 2.593 349 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.237 349 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.237 349 G C 0.801 175.617 174.900 -0.140 0.000 1.312 349 G CA 0.097 45.136 45.100 -0.101 0.000 0.896 349 G HN 1.515 nan 8.290 nan 0.000 0.574 350 L N 1.036 122.199 121.223 -0.099 0.000 2.079 350 L HA 0.183 4.523 4.340 -0.000 0.000 0.210 350 L C 2.389 179.277 176.870 0.030 0.000 1.081 350 L CA 2.407 57.187 54.840 -0.100 0.000 0.752 350 L CB -0.753 41.302 42.059 -0.006 0.000 0.896 350 L HN 2.549 nan 8.230 nan 0.000 0.433 351 G N -0.658 108.156 108.800 0.023 0.000 2.137 351 G HA2 -0.151 3.808 3.960 -0.000 0.000 0.237 351 G HA3 -0.151 3.808 3.960 -0.000 0.000 0.237 351 G C 0.031 174.925 174.900 -0.009 0.000 1.002 351 G CA 0.298 45.427 45.100 0.048 0.000 0.702 351 G HN 0.896 nan 8.290 nan 0.000 0.515 352 A N -1.752 121.022 122.820 -0.077 0.000 2.606 352 A HA 1.113 5.433 4.320 -0.000 0.000 0.293 352 A C 0.286 177.633 177.584 -0.394 0.000 1.082 352 A CA 0.213 52.128 52.037 -0.204 0.000 0.685 352 A CB 1.350 20.230 19.000 -0.200 0.000 1.284 352 A HN 2.040 nan 8.150 nan 0.000 0.408 353 G N -1.051 107.388 108.800 -0.602 0.000 2.634 353 G HA2 0.581 4.541 3.960 -0.000 0.000 0.309 353 G HA3 0.581 4.541 3.960 -0.000 0.000 0.309 353 G C -1.977 172.367 174.900 -0.926 0.000 1.299 353 G CA -0.465 43.981 45.100 -1.090 0.000 0.798 353 G HN 0.633 nan 8.290 nan 0.000 0.490 354 Y N 0.078 120.071 120.300 -0.513 0.000 2.420 354 Y HA 0.594 5.144 4.550 -0.000 0.000 0.334 354 Y C 0.783 176.633 175.900 -0.083 0.000 1.094 354 Y CA -0.596 57.388 58.100 -0.195 0.000 1.126 354 Y CB 1.892 40.333 38.460 -0.032 0.000 1.217 354 Y HN 0.493 nan 8.280 nan 0.000 0.462 355 Q N 2.638 122.491 119.800 0.089 0.000 2.394 355 Q HA -0.035 4.305 4.340 -0.000 0.000 0.303 355 Q C -0.496 175.591 176.000 0.145 0.000 1.117 355 Q CA 0.121 55.970 55.803 0.076 0.000 0.966 355 Q CB 0.411 29.179 28.738 0.050 0.000 1.275 355 Q HN 0.556 nan 8.270 nan 0.000 0.429 356 K N 1.747 122.207 120.400 0.099 0.000 2.451 356 K HA 0.035 4.355 4.320 -0.000 0.000 0.280 356 K C -0.229 176.441 176.600 0.116 0.000 1.020 356 K CA 0.465 56.812 56.287 0.100 0.000 1.008 356 K CB 0.194 32.736 32.500 0.069 0.000 0.917 356 K HN 0.780 nan 8.250 nan 0.000 0.478 357 D N -0.105 120.359 120.400 0.106 0.000 3.018 357 D HA -0.364 4.276 4.640 -0.000 0.000 0.224 357 D C 0.242 176.598 176.300 0.095 0.000 1.185 357 D CA 1.660 55.709 54.000 0.082 0.000 0.858 357 D CB -1.829 39.008 40.800 0.062 0.000 1.112 357 D HN 0.806 nan 8.370 nan 0.000 0.415 358 Y N 0.585 120.901 120.300 0.026 0.000 2.184 358 Y HA 0.092 4.642 4.550 -0.000 0.000 0.290 358 Y C 1.991 177.874 175.900 -0.029 0.000 1.129 358 Y CA 1.604 59.711 58.100 0.012 0.000 1.144 358 Y CB -0.384 38.098 38.460 0.036 0.000 0.995 358 Y HN 0.192 nan 8.280 nan 0.000 0.513 359 L N 0.280 121.402 121.223 -0.169 0.000 2.079 359 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 359 L C 2.670 179.460 176.870 -0.133 0.000 1.081 359 L CA 1.785 56.414 54.840 -0.352 0.000 0.752 359 L CB -0.914 40.944 42.059 -0.335 0.000 0.896 359 L HN 0.425 nan 8.230 nan 0.000 0.433 360 S N -0.572 115.107 115.700 -0.034 0.000 2.474 360 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 360 S C 1.808 176.395 174.600 -0.021 0.000 0.997 360 S CA 0.758 58.973 58.200 0.026 0.000 0.949 360 S CB -0.515 62.709 63.200 0.039 0.000 0.766 360 S HN 0.432 nan 8.310 nan 0.000 0.517 361 G N 0.496 109.237 108.800 -0.098 0.000 2.985 361 G HA2 0.379 4.339 3.960 -0.000 0.000 0.209 361 G HA3 0.379 4.339 3.960 -0.000 0.000 0.209 361 G C 0.078 174.895 174.900 -0.138 0.000 1.165 361 G CA -0.197 44.840 45.100 -0.106 0.000 0.776 361 G HN 0.355 nan 8.290 nan 0.000 0.541 362 L N 0.399 121.533 121.223 -0.148 0.000 2.343 362 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 362 L C 0.431 177.283 176.870 -0.030 0.000 1.056 362 L CA -1.362 53.404 54.840 -0.124 0.000 0.804 362 L CB 1.743 43.718 42.059 -0.140 0.000 1.203 362 L HN 0.176 nan 8.230 nan 0.000 0.440 363 E N 4.072 124.226 120.200 -0.076 0.000 2.417 363 E HA 0.153 4.503 4.350 -0.000 0.000 0.261 363 E C -0.687 175.894 176.600 -0.033 0.000 1.000 363 E CA 0.023 56.366 56.400 -0.095 0.000 0.919 363 E CB 0.446 30.022 29.700 -0.206 0.000 0.955 363 E HN 0.555 nan 8.360 nan 0.000 0.455 364 K N 4.714 125.124 120.400 0.018 0.000 2.512 364 K HA 0.538 4.858 4.320 -0.000 0.000 0.263 364 K C -1.425 175.227 176.600 0.087 0.000 0.966 364 K CA -0.894 55.406 56.287 0.022 0.000 0.851 364 K CB 1.616 33.964 32.500 -0.253 0.000 1.395 364 K HN 0.566 nan 8.250 nan 0.000 0.440 365 I N 0.339 120.907 120.570 -0.003 0.000 3.145 365 I HA 0.539 4.709 4.170 -0.000 0.000 0.313 365 I C -1.650 174.345 176.117 -0.204 0.000 1.122 365 I CA -0.964 60.284 61.300 -0.087 0.000 0.987 365 I CB 2.364 40.286 38.000 -0.130 0.000 1.236 365 I HN 0.893 nan 8.210 nan 0.000 0.453 366 C N 6.689 125.900 119.300 -0.147 0.000 2.516 366 C HA 0.552 5.012 4.460 -0.000 0.000 0.338 366 C C -1.073 173.862 174.990 -0.093 0.000 1.132 366 C CA -0.625 58.314 59.018 -0.131 0.000 1.310 366 C CB 0.459 28.133 27.740 -0.111 0.000 1.898 366 C HN 0.467 nan 8.230 nan 0.000 0.452 367 I N 6.514 127.039 120.570 -0.075 0.000 2.307 367 I HA 0.433 4.603 4.170 -0.000 0.000 0.289 367 I C 0.403 176.501 176.117 -0.031 0.000 1.021 367 I CA 0.464 61.737 61.300 -0.045 0.000 1.224 367 I CB -0.253 37.732 38.000 -0.025 0.000 1.376 367 I HN 0.936 nan 8.210 nan 0.000 0.470 368 N N 0.000 118.680 118.700 -0.033 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 368 N CB 0.000 38.474 38.487 -0.022 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667