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 2q8d_1_B DATA FIRST_RESID 9 DATA SEQUENCE NPSARIMTFY PTMEEFRNFS RYIAYIESQG AHRAGLAKVV PPKEWKPRAS DATA SEQUENCE YDDIDDLVIP APIQQLVTGQ SGLFTQYNIQ KKAMTVREFR KIANSDKYCT DATA SEQUENCE PRYSEFEELE RKYWKNLTFN PPIYGADVNG TLYEKHVDEW NIGRLRTILD DATA SEQUENCE LVEKESGITI EGVNTPYLYF GMWKTSFAWH TEDMDLYSIN YLHFGEPKSW DATA SEQUENCE YSVPPEHGKR LERLAKGFFP GSAQSCEAFL RHKMTLISPL MLKKYGIPFD DATA SEQUENCE KVTQEAGEFM ITFPYGYHAG FNHGFNCAES TNFATRRWIE YGKQAVLCSC DATA SEQUENCE RKDMVKISMD VFVRKFQPER YKLWKAGKDN TVIDHTLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.508 175.510 -0.004 0.000 1.280 9 N CA 0.000 53.053 53.050 0.005 0.000 0.885 9 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 10 P HA 0.055 nan 4.420 nan 0.000 0.225 10 P C 0.317 177.600 177.300 -0.028 0.000 1.148 10 P CA 1.429 64.518 63.100 -0.019 0.000 0.779 10 P CB -0.016 31.672 31.700 -0.019 0.000 0.780 11 S N -0.878 114.806 115.700 -0.027 0.000 2.522 11 S HA 0.117 4.592 4.470 0.009 0.000 0.227 11 S C 1.605 176.164 174.600 -0.069 0.000 0.986 11 S CA 0.787 58.958 58.200 -0.048 0.000 0.929 11 S CB -0.300 62.876 63.200 -0.041 0.000 0.769 11 S HN 0.175 nan 8.310 nan 0.000 0.529 12 A N 1.203 124.002 122.820 -0.036 0.000 2.594 12 A HA 0.389 4.714 4.320 0.009 0.000 0.287 12 A C 0.431 178.016 177.584 0.000 0.000 1.227 12 A CA -0.536 51.485 52.037 -0.026 0.000 0.952 12 A CB 0.330 19.346 19.000 0.027 0.000 1.161 12 A HN 0.196 nan 8.150 nan 0.000 0.524 13 R N -0.125 120.368 120.500 -0.012 0.000 2.486 13 R HA 0.498 4.843 4.340 0.009 0.000 0.286 13 R C -0.642 175.659 176.300 0.002 0.000 0.999 13 R CA -0.737 55.363 56.100 0.001 0.000 0.993 13 R CB 1.295 31.589 30.300 -0.010 0.000 1.084 13 R HN 0.348 nan 8.270 nan 0.000 0.487 14 I N 4.040 124.628 120.570 0.029 0.000 2.752 14 I HA -0.127 4.048 4.170 0.009 0.000 0.286 14 I C 0.500 176.614 176.117 -0.004 0.000 1.180 14 I CA 1.066 62.389 61.300 0.038 0.000 1.404 14 I CB 0.135 38.169 38.000 0.056 0.000 1.389 14 I HN 0.336 nan 8.210 nan 0.000 0.549 15 M N 5.619 125.213 119.600 -0.010 0.000 2.478 15 M HA 0.413 4.898 4.480 0.009 0.000 0.327 15 M C -0.132 176.049 176.300 -0.199 0.000 1.187 15 M CA -0.344 54.857 55.300 -0.164 0.000 1.022 15 M CB 1.687 34.118 32.600 -0.282 0.000 1.629 15 M HN 0.419 nan 8.290 nan 0.000 0.461 16 T N 1.694 116.028 114.554 -0.367 0.000 2.829 16 T HA 0.714 5.070 4.350 0.009 0.000 0.280 16 T C -1.123 173.290 174.700 -0.477 0.000 0.999 16 T CA -0.445 61.504 62.100 -0.253 0.000 0.983 16 T CB 0.758 69.571 68.868 -0.092 0.000 0.968 16 T HN 0.299 nan 8.240 nan 0.000 0.446 17 F N 1.227 121.173 119.950 -0.006 0.000 2.546 17 F HA 0.534 5.066 4.527 0.009 0.000 0.320 17 F C -0.679 175.050 175.800 -0.119 0.000 1.076 17 F CA -1.071 57.014 58.000 0.142 0.000 0.928 17 F CB 1.705 40.894 39.000 0.314 0.000 1.189 17 F HN 0.516 nan 8.300 nan 0.000 0.465 18 Y N 2.259 122.749 120.300 0.316 0.000 2.658 18 Y HA 0.317 4.873 4.550 0.010 0.000 0.362 18 Y C -2.282 173.643 175.900 0.042 0.000 1.017 18 Y CA -2.593 55.573 58.100 0.111 0.000 1.134 18 Y CB -0.207 38.286 38.460 0.055 0.000 1.144 18 Y HN 0.246 nan 8.280 nan 0.000 0.655 19 P HA 0.045 nan 4.420 nan 0.000 0.269 19 P C 0.386 177.568 177.300 -0.196 0.000 1.209 19 P CA 0.051 63.012 63.100 -0.231 0.000 0.776 19 P CB 1.220 32.461 31.700 -0.765 0.000 0.876 20 T N -0.916 113.559 114.554 -0.132 0.000 2.754 20 T HA 0.129 4.485 4.350 0.009 0.000 0.286 20 T C 1.560 176.185 174.700 -0.126 0.000 0.997 20 T CA -0.706 61.331 62.100 -0.106 0.000 0.982 20 T CB 0.239 69.076 68.868 -0.052 0.000 1.027 20 T HN 0.125 nan 8.240 nan 0.000 0.529 21 M N 0.503 120.057 119.600 -0.078 0.000 2.108 21 M HA -0.100 4.385 4.480 0.009 0.000 0.261 21 M C 2.458 178.773 176.300 0.025 0.000 1.066 21 M CA 1.553 56.846 55.300 -0.011 0.000 1.107 21 M CB -1.640 30.974 32.600 0.022 0.000 1.356 21 M HN 0.849 nan 8.290 nan 0.000 0.406 22 E N -0.033 120.165 120.200 -0.002 0.000 2.118 22 E HA -0.203 4.152 4.350 0.009 0.000 0.195 22 E C 1.886 178.478 176.600 -0.014 0.000 0.992 22 E CA 1.512 57.911 56.400 -0.002 0.000 0.804 22 E CB -0.393 29.302 29.700 -0.009 0.000 0.741 22 E HN 0.694 nan 8.360 nan 0.000 0.458 23 E N -1.213 118.954 120.200 -0.055 0.000 2.299 23 E HA 0.007 4.363 4.350 0.009 0.000 0.193 23 E C 1.654 178.176 176.600 -0.129 0.000 0.998 23 E CA 0.497 56.843 56.400 -0.090 0.000 0.851 23 E CB -0.104 29.502 29.700 -0.157 0.000 0.795 23 E HN 0.335 nan 8.360 nan 0.000 0.492 24 F N 1.493 121.245 119.950 -0.330 0.000 2.512 24 F HA 0.077 4.609 4.527 0.008 0.000 0.296 24 F C 1.880 177.658 175.800 -0.036 0.000 1.110 24 F CA 0.717 58.496 58.000 -0.369 0.000 1.446 24 F CB 0.225 38.877 39.000 -0.579 0.000 1.092 24 F HN -0.210 nan 8.300 nan 0.000 0.554 25 R N -0.403 120.098 120.500 0.001 0.000 2.090 25 R HA -0.081 4.264 4.340 0.009 0.000 0.228 25 R C 0.395 176.679 176.300 -0.027 0.000 1.110 25 R CA 0.803 56.898 56.100 -0.009 0.000 0.973 25 R CB -0.403 29.914 30.300 0.029 0.000 0.869 25 R HN 0.046 nan 8.270 nan 0.000 0.440 26 N N 0.726 119.420 118.700 -0.011 0.000 2.527 26 N HA -0.029 4.716 4.740 0.009 0.000 0.236 26 N C 0.128 175.598 175.510 -0.067 0.000 0.999 26 N CA -0.165 52.864 53.050 -0.036 0.000 0.935 26 N CB 0.584 39.056 38.487 -0.025 0.000 1.132 26 N HN -0.035 nan 8.380 nan 0.000 0.511 27 F N 3.185 122.908 119.950 -0.378 0.000 2.102 27 F HA -0.099 4.436 4.527 0.013 0.000 0.298 27 F C 2.123 177.584 175.800 -0.564 0.000 1.105 27 F CA 1.396 58.947 58.000 -0.747 0.000 1.239 27 F CB -0.156 38.153 39.000 -1.152 0.000 0.991 27 F HN 0.418 nan 8.300 nan 0.000 0.474 28 S N 0.065 115.483 115.700 -0.471 0.000 2.402 28 S HA -0.084 4.391 4.470 0.009 0.000 0.229 28 S C 2.116 176.513 174.600 -0.338 0.000 1.021 28 S CA 0.767 58.681 58.200 -0.476 0.000 0.974 28 S CB -0.224 62.838 63.200 -0.230 0.000 0.800 28 S HN 0.367 nan 8.310 nan 0.000 0.484 29 R N -0.948 119.433 120.500 -0.199 0.000 2.090 29 R HA -0.032 4.313 4.340 0.009 0.000 0.228 29 R C 2.002 178.270 176.300 -0.053 0.000 1.110 29 R CA 1.181 57.225 56.100 -0.094 0.000 0.973 29 R CB -0.398 29.883 30.300 -0.032 0.000 0.869 29 R HN 0.467 nan 8.270 nan 0.000 0.440 30 Y N 1.407 121.591 120.300 -0.193 0.000 2.263 30 Y HA -0.129 4.426 4.550 0.008 0.000 0.292 30 Y C 2.104 177.908 175.900 -0.160 0.000 1.130 30 Y CA 0.956 59.002 58.100 -0.090 0.000 1.179 30 Y CB -0.011 38.478 38.460 0.049 0.000 0.998 30 Y HN -0.106 nan 8.280 nan 0.000 0.532 31 I N 0.092 120.399 120.570 -0.439 0.000 2.163 31 I HA -0.331 3.844 4.170 0.009 0.000 0.243 31 I C 2.618 178.575 176.117 -0.266 0.000 1.085 31 I CA 1.621 62.651 61.300 -0.450 0.000 1.347 31 I CB -1.926 35.650 38.000 -0.706 0.000 1.044 31 I HN 0.283 nan 8.210 nan 0.000 0.408 32 A N 0.044 122.727 122.820 -0.229 0.000 1.940 32 A HA -0.285 4.040 4.320 0.009 0.000 0.219 32 A C 2.375 179.878 177.584 -0.135 0.000 1.176 32 A CA 1.737 53.690 52.037 -0.139 0.000 0.631 32 A CB -1.100 17.840 19.000 -0.100 0.000 0.814 32 A HN 0.523 nan 8.150 nan 0.000 0.446 33 Y N 1.339 121.464 120.300 -0.291 0.000 2.163 33 Y HA -0.163 4.392 4.550 0.008 0.000 0.288 33 Y C 2.086 177.731 175.900 -0.425 0.000 1.136 33 Y CA 1.774 59.682 58.100 -0.321 0.000 1.147 33 Y CB -0.335 37.917 38.460 -0.347 0.000 0.987 33 Y HN 0.410 nan 8.280 nan 0.000 0.509 34 I N -1.368 118.711 120.570 -0.818 0.000 2.361 34 I HA -0.205 3.971 4.170 0.009 0.000 0.251 34 I C 1.742 177.580 176.117 -0.466 0.000 1.133 34 I CA 1.932 62.612 61.300 -1.033 0.000 1.413 34 I CB -0.632 36.590 38.000 -1.296 0.000 1.073 34 I HN 0.268 nan 8.210 nan 0.000 0.424 35 E N 1.757 121.821 120.200 -0.227 0.000 2.150 35 E HA -0.175 4.180 4.350 0.009 0.000 0.193 35 E C 2.415 178.996 176.600 -0.031 0.000 0.985 35 E CA 1.632 58.023 56.400 -0.016 0.000 0.814 35 E CB -0.109 29.547 29.700 -0.073 0.000 0.752 35 E HN 0.751 nan 8.360 nan 0.000 0.466 36 S N 0.687 116.279 115.700 -0.179 0.000 2.447 36 S HA -0.111 4.365 4.470 0.009 0.000 0.233 36 S C 1.705 176.204 174.600 -0.169 0.000 1.006 36 S CA 0.658 58.769 58.200 -0.149 0.000 0.957 36 S CB 0.087 63.193 63.200 -0.157 0.000 0.773 36 S HN 0.099 nan 8.310 nan 0.000 0.507 37 Q N 0.481 120.119 119.800 -0.269 0.000 2.360 37 Q HA 0.301 4.646 4.340 0.009 0.000 0.202 37 Q C 1.419 177.399 176.000 -0.034 0.000 0.915 37 Q CA 0.668 56.384 55.803 -0.145 0.000 0.943 37 Q CB 0.167 28.826 28.738 -0.132 0.000 1.064 37 Q HN 0.806 nan 8.270 nan 0.000 0.511 38 G N 0.333 109.098 108.800 -0.058 0.000 2.159 38 G HA2 -0.319 3.646 3.960 0.009 0.000 0.227 38 G HA3 -0.319 3.646 3.960 0.009 0.000 0.227 38 G C 1.007 175.719 174.900 -0.313 0.000 0.986 38 G CA 0.466 45.451 45.100 -0.190 0.000 0.651 38 G HN 0.452 nan 8.290 nan 0.000 0.523 39 A N 0.794 123.535 122.820 -0.132 0.000 2.024 39 A HA -0.045 4.280 4.320 0.009 0.000 0.220 39 A C 2.017 179.191 177.584 -0.684 0.000 1.164 39 A CA 2.255 54.210 52.037 -0.137 0.000 0.643 39 A CB -0.775 18.320 19.000 0.157 0.000 0.806 39 A HN 1.189 nan 8.150 nan 0.000 0.451 40 H N -1.005 117.487 119.070 -0.963 0.000 2.457 40 H HA 0.027 4.588 4.556 0.009 0.000 0.294 40 H C 1.721 176.728 175.328 -0.536 0.000 1.064 40 H CA 1.038 56.287 56.048 -1.332 0.000 1.330 40 H CB -0.452 28.853 29.762 -0.761 0.000 1.395 40 H HN 0.399 nan 8.280 nan 0.000 0.541 41 R N 1.040 121.086 120.500 -0.756 0.000 2.117 41 R HA -0.037 4.308 4.340 0.009 0.000 0.243 41 R C 2.393 178.603 176.300 -0.151 0.000 1.143 41 R CA 1.271 57.144 56.100 -0.378 0.000 0.968 41 R CB -0.531 29.553 30.300 -0.360 0.000 0.863 41 R HN 0.478 nan 8.270 nan 0.000 0.444 42 A N -0.365 122.373 122.820 -0.136 0.000 2.067 42 A HA 0.168 4.494 4.320 0.009 0.000 0.217 42 A C 1.690 179.328 177.584 0.090 0.000 1.156 42 A CA 1.302 53.345 52.037 0.009 0.000 0.683 42 A CB -0.106 18.910 19.000 0.027 0.000 0.808 42 A HN 0.461 nan 8.150 nan 0.000 0.455 43 G N -2.109 106.731 108.800 0.067 0.000 2.199 43 G HA2 -0.184 3.782 3.960 0.009 0.000 0.254 43 G HA3 -0.184 3.782 3.960 0.009 0.000 0.254 43 G C 0.018 175.145 174.900 0.378 0.000 0.982 43 G CA 0.378 45.607 45.100 0.215 0.000 0.632 43 G HN 0.842 nan 8.290 nan 0.000 0.529 44 L N -0.166 121.268 121.223 0.352 0.000 2.513 44 L HA 0.713 5.058 4.340 0.009 0.000 0.261 44 L C -0.665 176.377 176.870 0.287 0.000 0.945 44 L CA -0.204 54.781 54.840 0.242 0.000 0.848 44 L CB 1.998 44.107 42.059 0.083 0.000 1.334 44 L HN 0.719 nan 8.230 nan 0.000 0.407 45 A N 3.875 126.880 122.820 0.307 0.000 2.498 45 A HA 0.667 4.993 4.320 0.009 0.000 0.298 45 A C -1.650 176.031 177.584 0.161 0.000 1.075 45 A CA -0.681 51.545 52.037 0.315 0.000 0.714 45 A CB 2.401 21.765 19.000 0.607 0.000 1.299 45 A HN 0.605 nan 8.150 nan 0.000 0.407 46 K N 1.132 121.624 120.400 0.153 0.000 2.182 46 K HA 0.676 5.001 4.320 0.009 0.000 0.262 46 K C -1.635 175.085 176.600 0.199 0.000 0.957 46 K CA -0.395 55.946 56.287 0.090 0.000 0.842 46 K CB 1.588 34.075 32.500 -0.023 0.000 1.099 46 K HN 0.446 nan 8.250 nan 0.000 0.438 47 V N 4.266 124.306 119.914 0.210 0.000 2.444 47 V HA 0.278 4.404 4.120 0.009 0.000 0.294 47 V C -0.564 175.545 176.094 0.025 0.000 1.022 47 V CA -1.010 61.396 62.300 0.177 0.000 0.850 47 V CB 1.671 33.648 31.823 0.257 0.000 0.992 47 V HN 0.529 nan 8.190 nan 0.000 0.426 48 V N 7.962 127.742 119.914 -0.225 0.000 2.364 48 V HA 0.349 4.475 4.120 0.009 0.000 0.272 48 V C -1.844 174.080 176.094 -0.283 0.000 1.036 48 V CA -1.588 60.566 62.300 -0.242 0.000 0.880 48 V CB 1.532 33.102 31.823 -0.421 0.000 0.991 48 V HN 0.730 nan 8.190 nan 0.000 0.460 49 P HA 0.284 nan 4.420 nan 0.000 0.272 49 P C -2.741 174.247 177.300 -0.519 0.000 1.230 49 P CA -1.718 60.918 63.100 -0.773 0.000 0.788 49 P CB -0.011 31.330 31.700 -0.598 0.000 0.949 50 P HA 0.023 nan 4.420 nan 0.000 0.269 50 P C 0.994 178.228 177.300 -0.109 0.000 1.209 50 P CA 0.028 62.947 63.100 -0.302 0.000 0.776 50 P CB 0.286 31.801 31.700 -0.308 0.000 0.876 51 K N 1.548 121.929 120.400 -0.031 0.000 2.283 51 K HA -0.156 4.169 4.320 0.009 0.000 0.202 51 K C 0.722 177.346 176.600 0.040 0.000 1.048 51 K CA 1.476 57.776 56.287 0.021 0.000 0.948 51 K CB -0.345 32.167 32.500 0.021 0.000 0.742 51 K HN 0.267 nan 8.250 nan 0.000 0.458 52 E N 0.261 120.483 120.200 0.037 0.000 2.409 52 E HA -0.089 4.266 4.350 0.009 0.000 0.198 52 E C -0.241 176.425 176.600 0.111 0.000 1.024 52 E CA 0.622 57.056 56.400 0.058 0.000 0.861 52 E CB -0.079 29.652 29.700 0.052 0.000 0.788 52 E HN 0.417 nan 8.360 nan 0.000 0.521 53 W N 0.826 122.075 121.300 -0.085 0.000 2.433 53 W HA 0.371 5.036 4.660 0.007 0.000 0.315 53 W C -0.817 175.683 176.519 -0.031 0.000 1.087 53 W CA -0.574 56.736 57.345 -0.059 0.000 1.205 53 W CB 0.997 30.376 29.460 -0.133 0.000 1.288 53 W HN -0.512 nan 8.180 nan 0.000 0.504 54 K N 6.124 126.066 120.400 -0.763 0.000 2.513 54 K HA 0.290 4.616 4.320 0.009 0.000 0.251 54 K C -2.017 173.870 176.600 -1.189 0.000 0.939 54 K CA -1.072 54.734 56.287 -0.802 0.000 0.793 54 K CB 1.870 34.172 32.500 -0.330 0.000 1.241 54 K HN 0.524 nan 8.250 nan 0.000 0.431 55 P HA 0.032 nan 4.420 nan 0.000 0.231 55 P C -0.132 176.876 177.300 -0.487 0.000 1.168 55 P CA 0.569 63.065 63.100 -1.006 0.000 0.779 55 P CB 0.578 31.438 31.700 -1.401 0.000 0.844 56 R N -1.511 118.770 120.500 -0.366 0.000 2.643 56 R HA 0.571 4.916 4.340 0.009 0.000 0.269 56 R C 0.509 176.630 176.300 -0.297 0.000 1.037 56 R CA -0.259 55.664 56.100 -0.295 0.000 0.894 56 R CB 1.338 31.371 30.300 -0.446 0.000 1.238 56 R HN -0.230 nan 8.270 nan 0.000 0.459 57 A N 1.340 124.025 122.820 -0.226 0.000 1.929 57 A HA 0.087 4.412 4.320 0.009 0.000 0.216 57 A C 0.115 177.571 177.584 -0.213 0.000 1.176 57 A CA 1.491 53.423 52.037 -0.175 0.000 0.628 57 A CB -0.070 18.858 19.000 -0.119 0.000 0.816 57 A HN 0.708 nan 8.150 nan 0.000 0.444 58 S N -3.382 112.123 115.700 -0.326 0.000 2.547 58 S HA 0.582 5.058 4.470 0.009 0.000 0.270 58 S C -0.749 173.580 174.600 -0.451 0.000 1.150 58 S CA -0.547 57.485 58.200 -0.280 0.000 0.850 58 S CB 0.433 63.555 63.200 -0.129 0.000 1.118 58 S HN 0.190 nan 8.310 nan 0.000 0.461 59 Y N 0.118 120.388 120.300 -0.049 0.000 2.681 59 Y HA 0.319 4.872 4.550 0.005 0.000 0.267 59 Y C 0.448 176.288 175.900 -0.100 0.000 1.166 59 Y CA -0.590 57.462 58.100 -0.081 0.000 1.209 59 Y CB 0.302 38.635 38.460 -0.211 0.000 1.161 59 Y HN 0.597 nan 8.280 nan 0.000 0.534 60 D N -0.127 120.280 120.400 0.012 0.000 2.328 60 D HA -0.044 4.601 4.640 0.009 0.000 0.221 60 D C 0.626 176.932 176.300 0.010 0.000 1.072 60 D CA 0.599 54.602 54.000 0.005 0.000 0.850 60 D CB 0.107 40.902 40.800 -0.008 0.000 0.922 60 D HN 0.507 nan 8.370 nan 0.000 0.516 61 D N 0.109 120.520 120.400 0.018 0.000 2.571 61 D HA 0.020 4.665 4.640 0.009 0.000 0.239 61 D C 1.238 177.564 176.300 0.045 0.000 1.267 61 D CA -0.225 53.786 54.000 0.018 0.000 0.823 61 D CB -0.632 40.166 40.800 -0.004 0.000 1.056 61 D HN 0.358 nan 8.370 nan 0.000 0.494 62 I N -3.819 116.799 120.570 0.079 0.000 4.081 62 I HA 0.316 4.491 4.170 0.009 0.000 0.333 62 I C 0.201 176.369 176.117 0.084 0.000 1.413 62 I CA -0.321 61.046 61.300 0.112 0.000 1.110 62 I CB 0.519 38.651 38.000 0.219 0.000 1.082 62 I HN -0.386 nan 8.210 nan 0.000 0.402 63 D N 2.237 122.671 120.400 0.057 0.000 2.218 63 D HA -0.151 4.494 4.640 0.009 0.000 0.204 63 D C 1.252 177.553 176.300 0.002 0.000 0.976 63 D CA 1.250 55.268 54.000 0.031 0.000 0.853 63 D CB -0.083 40.729 40.800 0.021 0.000 0.939 63 D HN 0.421 nan 8.370 nan 0.000 0.481 64 D N -0.085 120.318 120.400 0.006 0.000 2.347 64 D HA -0.012 4.634 4.640 0.009 0.000 0.215 64 D C 0.725 177.017 176.300 -0.014 0.000 0.976 64 D CA -0.120 53.877 54.000 -0.005 0.000 0.884 64 D CB -0.125 40.676 40.800 0.001 0.000 0.915 64 D HN 0.136 nan 8.370 nan 0.000 0.526 65 L N 1.219 122.435 121.223 -0.012 0.000 2.525 65 L HA 0.010 4.355 4.340 0.009 0.000 0.278 65 L C -0.401 176.423 176.870 -0.076 0.000 1.218 65 L CA 0.090 54.917 54.840 -0.022 0.000 0.878 65 L CB 0.720 42.786 42.059 0.013 0.000 1.127 65 L HN -0.248 nan 8.230 nan 0.000 0.492 66 V N 6.965 126.842 119.914 -0.060 0.000 2.407 66 V HA 0.306 4.431 4.120 0.009 0.000 0.278 66 V C 0.370 176.400 176.094 -0.107 0.000 1.037 66 V CA -0.429 61.825 62.300 -0.076 0.000 0.900 66 V CB 1.134 32.931 31.823 -0.045 0.000 0.983 66 V HN 0.564 nan 8.190 nan 0.000 0.459 67 I N 7.553 128.034 120.570 -0.148 0.000 2.282 67 I HA 0.245 4.420 4.170 0.009 0.000 0.290 67 I C -1.555 174.497 176.117 -0.109 0.000 1.090 67 I CA -1.564 59.636 61.300 -0.167 0.000 1.231 67 I CB 1.433 39.280 38.000 -0.256 0.000 1.434 67 I HN 0.489 nan 8.210 nan 0.000 0.487 68 P HA -0.038 nan 4.420 nan 0.000 0.221 68 P C 0.285 177.548 177.300 -0.062 0.000 1.150 68 P CA 0.613 63.673 63.100 -0.067 0.000 0.800 68 P CB 0.453 32.117 31.700 -0.060 0.000 0.787 69 A N -1.004 121.766 122.820 -0.083 0.000 3.266 69 A HA 0.491 4.816 4.320 0.009 0.000 0.310 69 A C -2.771 174.773 177.584 -0.067 0.000 1.066 69 A CA -1.255 50.742 52.037 -0.066 0.000 0.839 69 A CB -0.028 18.929 19.000 -0.072 0.000 1.192 69 A HN -0.048 nan 8.150 nan 0.000 0.496 70 P HA 0.351 nan 4.420 nan 0.000 0.269 70 P C -0.487 176.834 177.300 0.036 0.000 1.217 70 P CA 0.197 63.302 63.100 0.009 0.000 0.783 70 P CB 0.702 32.441 31.700 0.066 0.000 0.898 71 I N 0.963 121.584 120.570 0.085 0.000 2.500 71 I HA 0.190 4.366 4.170 0.009 0.000 0.286 71 I C -0.116 176.081 176.117 0.133 0.000 1.063 71 I CA -0.586 60.772 61.300 0.095 0.000 1.062 71 I CB 1.769 39.817 38.000 0.080 0.000 1.223 71 I HN 0.247 nan 8.210 nan 0.000 0.435 72 Q N 5.955 125.815 119.800 0.100 0.000 2.288 72 Q HA 0.286 4.632 4.340 0.009 0.000 0.258 72 Q C -0.907 175.151 176.000 0.098 0.000 0.957 72 Q CA -0.351 55.508 55.803 0.094 0.000 0.919 72 Q CB 0.949 29.732 28.738 0.075 0.000 1.185 72 Q HN 0.495 nan 8.270 nan 0.000 0.408 73 Q N 3.969 123.820 119.800 0.085 0.000 2.509 73 Q HA 0.232 4.577 4.340 0.009 0.000 0.230 73 Q C -1.145 174.882 176.000 0.044 0.000 1.089 73 Q CA -0.551 55.292 55.803 0.067 0.000 0.901 73 Q CB 0.684 29.441 28.738 0.032 0.000 1.208 73 Q HN 0.437 nan 8.270 nan 0.000 0.529 74 L N 2.948 124.226 121.223 0.092 0.000 2.281 74 L HA 0.277 4.622 4.340 0.009 0.000 0.285 74 L C -0.389 176.567 176.870 0.144 0.000 1.074 74 L CA -0.135 54.763 54.840 0.096 0.000 0.817 74 L CB 1.393 43.518 42.059 0.111 0.000 1.168 74 L HN 0.272 nan 8.230 nan 0.000 0.434 75 V N 2.538 122.488 119.914 0.059 0.000 2.444 75 V HA 0.547 4.673 4.120 0.009 0.000 0.294 75 V C 0.102 176.261 176.094 0.109 0.000 1.022 75 V CA -0.596 61.742 62.300 0.064 0.000 0.850 75 V CB 1.844 33.583 31.823 -0.139 0.000 0.992 75 V HN 0.773 nan 8.190 nan 0.000 0.426 76 T N 3.171 117.869 114.554 0.240 0.000 2.829 76 T HA 0.880 5.235 4.350 0.009 0.000 0.280 76 T C -0.086 174.803 174.700 0.316 0.000 0.999 76 T CA 0.460 62.696 62.100 0.228 0.000 0.983 76 T CB 1.332 70.321 68.868 0.201 0.000 0.968 76 T HN 1.385 nan 8.240 nan 0.000 0.446 77 G N 2.798 111.762 108.800 0.273 0.000 2.324 77 G HA2 0.516 4.481 3.960 0.009 0.000 0.293 77 G HA3 0.516 4.481 3.960 0.009 0.000 0.293 77 G C -2.023 172.858 174.900 -0.031 0.000 1.297 77 G CA -0.420 44.730 45.100 0.083 0.000 0.853 77 G HN 0.972 nan 8.290 nan 0.000 0.535 78 Q N -1.950 117.612 119.800 -0.397 0.000 2.687 78 Q HA 0.663 5.009 4.340 0.009 0.000 0.295 78 Q C -0.145 175.588 176.000 -0.444 0.000 0.920 78 Q CA -0.338 55.308 55.803 -0.262 0.000 0.766 78 Q CB 1.112 29.783 28.738 -0.112 0.000 1.467 78 Q HN 1.587 nan 8.270 nan 0.000 0.415 79 S N -0.204 115.353 115.700 -0.239 0.000 3.549 79 S HA -0.176 4.300 4.470 0.009 0.000 0.366 79 S C 0.973 175.374 174.600 -0.331 0.000 1.012 79 S CA 1.628 59.695 58.200 -0.222 0.000 1.141 79 S CB -1.829 61.248 63.200 -0.204 0.000 0.910 79 S HN 1.765 nan 8.310 nan 0.000 0.471 80 G N -0.740 107.857 108.800 -0.338 0.000 2.184 80 G HA2 -0.295 3.671 3.960 0.009 0.000 0.264 80 G HA3 -0.295 3.671 3.960 0.009 0.000 0.264 80 G C -0.060 174.545 174.900 -0.492 0.000 0.975 80 G CA 0.394 45.340 45.100 -0.257 0.000 0.642 80 G HN 0.680 nan 8.290 nan 0.000 0.536 81 L N 0.391 121.045 121.223 -0.948 0.000 2.298 81 L HA 0.755 5.100 4.340 0.009 0.000 0.284 81 L C -0.548 175.795 176.870 -0.879 0.000 1.013 81 L CA -0.820 53.603 54.840 -0.695 0.000 0.824 81 L CB 0.894 42.541 42.059 -0.687 0.000 1.221 81 L HN 0.078 nan 8.230 nan 0.000 0.418 82 F N 0.603 120.663 119.950 0.184 0.000 2.599 82 F HA 0.505 5.038 4.527 0.009 0.000 0.311 82 F C 0.145 176.048 175.800 0.172 0.000 1.076 82 F CA -0.734 57.364 58.000 0.164 0.000 0.937 82 F CB 2.347 41.408 39.000 0.103 0.000 1.282 82 F HN 0.137 nan 8.300 nan 0.000 0.460 83 T N 1.197 115.935 114.554 0.307 0.000 2.792 83 T HA 0.307 4.663 4.350 0.009 0.000 0.280 83 T C -1.008 173.731 174.700 0.064 0.000 0.990 83 T CA -0.676 61.480 62.100 0.092 0.000 0.960 83 T CB 1.479 70.377 68.868 0.050 0.000 0.939 83 T HN 0.539 nan 8.240 nan 0.000 0.439 84 Q N 2.662 122.426 119.800 -0.060 0.000 2.314 84 Q HA 0.383 4.729 4.340 0.009 0.000 0.259 84 Q C -1.540 174.361 176.000 -0.164 0.000 0.951 84 Q CA -0.652 55.135 55.803 -0.027 0.000 0.909 84 Q CB 0.624 29.364 28.738 0.004 0.000 1.236 84 Q HN 0.632 nan 8.270 nan 0.000 0.444 85 Y N 2.695 123.022 120.300 0.045 0.000 2.342 85 Y HA 0.289 4.844 4.550 0.008 0.000 0.338 85 Y C -0.383 175.542 175.900 0.042 0.000 0.965 85 Y CA -0.659 57.467 58.100 0.043 0.000 1.159 85 Y CB 1.226 39.708 38.460 0.037 0.000 1.157 85 Y HN 0.572 nan 8.280 nan 0.000 0.486 86 N N 4.747 123.537 118.700 0.149 0.000 2.527 86 N HA 0.409 5.155 4.740 0.009 0.000 0.236 86 N C -1.123 174.451 175.510 0.106 0.000 0.999 86 N CA -0.345 52.774 53.050 0.115 0.000 0.935 86 N CB 0.841 39.381 38.487 0.089 0.000 1.132 86 N HN 0.484 nan 8.380 nan 0.000 0.511 87 I N 1.767 122.397 120.570 0.101 0.000 2.312 87 I HA 0.071 4.247 4.170 0.009 0.000 0.291 87 I C 0.636 176.788 176.117 0.059 0.000 1.031 87 I CA -0.499 60.846 61.300 0.076 0.000 1.293 87 I CB 0.904 38.945 38.000 0.068 0.000 1.403 87 I HN 0.394 nan 8.210 nan 0.000 0.484 88 Q N 6.168 125.994 119.800 0.043 0.000 2.271 88 Q HA 0.089 4.434 4.340 0.009 0.000 0.273 88 Q C -0.538 175.478 176.000 0.027 0.000 1.051 88 Q CA 0.219 56.038 55.803 0.028 0.000 0.901 88 Q CB 0.669 29.416 28.738 0.015 0.000 1.174 88 Q HN 0.399 nan 8.270 nan 0.000 0.385 89 K N 2.711 123.127 120.400 0.027 0.000 2.245 89 K HA 0.392 4.717 4.320 0.009 0.000 0.234 89 K C -0.567 176.042 176.600 0.015 0.000 1.021 89 K CA -0.715 55.587 56.287 0.025 0.000 0.898 89 K CB 1.026 33.547 32.500 0.035 0.000 1.163 89 K HN 0.522 nan 8.250 nan 0.000 0.459 90 K N 0.655 121.062 120.400 0.013 0.000 2.319 90 K HA 0.177 4.502 4.320 0.009 0.000 0.265 90 K C 0.000 176.602 176.600 0.003 0.000 1.000 90 K CA -0.142 56.149 56.287 0.006 0.000 0.943 90 K CB 0.518 33.022 32.500 0.006 0.000 0.950 90 K HN 0.656 nan 8.250 nan 0.000 0.485 91 A N 3.260 126.076 122.820 -0.007 0.000 2.520 91 A HA 0.243 4.568 4.320 0.009 0.000 0.235 91 A C 0.073 177.651 177.584 -0.011 0.000 1.065 91 A CA 0.248 52.275 52.037 -0.016 0.000 0.764 91 A CB -0.094 18.892 19.000 -0.022 0.000 1.002 91 A HN 0.797 nan 8.150 nan 0.000 0.502 92 M N 1.200 120.788 119.600 -0.019 0.000 2.520 92 M HA 0.573 5.059 4.480 0.009 0.000 0.283 92 M C -0.278 175.997 176.300 -0.043 0.000 1.237 92 M CA -0.345 54.948 55.300 -0.012 0.000 0.885 92 M CB 1.671 34.287 32.600 0.027 0.000 1.727 92 M HN 0.778 nan 8.290 nan 0.000 0.468 93 T N -0.349 114.183 114.554 -0.037 0.000 2.860 93 T HA 0.317 4.672 4.350 0.009 0.000 0.299 93 T C 1.088 175.741 174.700 -0.079 0.000 1.045 93 T CA -0.596 61.467 62.100 -0.062 0.000 1.071 93 T CB 1.053 69.899 68.868 -0.037 0.000 0.985 93 T HN 0.535 nan 8.240 nan 0.000 0.537 94 V N 1.558 121.384 119.914 -0.147 0.000 2.392 94 V HA -0.146 3.979 4.120 0.009 0.000 0.249 94 V C 3.007 179.102 176.094 0.002 0.000 1.059 94 V CA 2.153 64.345 62.300 -0.180 0.000 1.051 94 V CB -1.029 30.663 31.823 -0.218 0.000 0.658 94 V HN 0.935 nan 8.190 nan 0.000 0.455 95 R N 0.022 120.515 120.500 -0.011 0.000 2.083 95 R HA -0.248 4.097 4.340 0.009 0.000 0.237 95 R C 2.359 178.638 176.300 -0.036 0.000 1.137 95 R CA 2.263 58.352 56.100 -0.019 0.000 0.951 95 R CB -0.254 30.035 30.300 -0.018 0.000 0.851 95 R HN 0.620 nan 8.270 nan 0.000 0.434 96 E N -0.754 119.436 120.200 -0.017 0.000 2.118 96 E HA -0.219 4.136 4.350 0.009 0.000 0.195 96 E C 1.668 178.258 176.600 -0.018 0.000 0.992 96 E CA 1.493 57.882 56.400 -0.018 0.000 0.804 96 E CB -0.166 29.533 29.700 -0.003 0.000 0.741 96 E HN 0.358 nan 8.360 nan 0.000 0.458 97 F N 0.960 120.840 119.950 -0.117 0.000 2.128 97 F HA -0.055 4.483 4.527 0.017 0.000 0.295 97 F C 2.423 178.124 175.800 -0.165 0.000 1.100 97 F CA 1.500 59.441 58.000 -0.098 0.000 1.260 97 F CB -0.084 38.884 39.000 -0.052 0.000 1.009 97 F HN -0.170 nan 8.300 nan 0.000 0.476 98 R N 0.626 121.028 120.500 -0.163 0.000 2.117 98 R HA -0.179 4.166 4.340 0.009 0.000 0.243 98 R C 2.135 178.149 176.300 -0.477 0.000 1.143 98 R CA 1.508 57.182 56.100 -0.709 0.000 0.968 98 R CB -0.153 29.747 30.300 -0.666 0.000 0.863 98 R HN 0.141 nan 8.270 nan 0.000 0.444 99 K N 0.552 120.790 120.400 -0.271 0.000 2.025 99 K HA -0.092 4.233 4.320 0.009 0.000 0.207 99 K C 2.124 178.622 176.600 -0.170 0.000 1.049 99 K CA 1.287 57.467 56.287 -0.178 0.000 0.933 99 K CB -0.260 32.175 32.500 -0.109 0.000 0.714 99 K HN 0.333 nan 8.250 nan 0.000 0.438 100 I N 0.973 121.403 120.570 -0.234 0.000 2.252 100 I HA -0.241 3.934 4.170 0.009 0.000 0.245 100 I C 2.478 178.452 176.117 -0.238 0.000 1.102 100 I CA 1.027 62.183 61.300 -0.239 0.000 1.385 100 I CB -0.473 37.302 38.000 -0.375 0.000 1.064 100 I HN 0.036 nan 8.210 nan 0.000 0.414 101 A N 1.244 123.826 122.820 -0.397 0.000 1.858 101 A HA -0.210 4.116 4.320 0.009 0.000 0.216 101 A C 1.963 179.542 177.584 -0.009 0.000 1.190 101 A CA 1.954 53.865 52.037 -0.211 0.000 0.617 101 A CB -0.646 18.227 19.000 -0.212 0.000 0.827 101 A HN 0.401 nan 8.150 nan 0.000 0.443 102 N N 0.516 119.165 118.700 -0.085 0.000 2.515 102 N HA -0.020 4.726 4.740 0.009 0.000 0.185 102 N C 0.829 176.351 175.510 0.019 0.000 1.109 102 N CA 0.796 53.842 53.050 -0.008 0.000 0.903 102 N CB -0.358 38.095 38.487 -0.057 0.000 0.969 102 N HN 0.616 nan 8.380 nan 0.000 0.450 103 S N 0.076 115.790 115.700 0.023 0.000 2.589 103 S HA 0.101 4.576 4.470 0.009 0.000 0.265 103 S C 0.838 175.483 174.600 0.076 0.000 1.342 103 S CA -0.489 57.741 58.200 0.051 0.000 1.005 103 S CB 1.229 64.472 63.200 0.072 0.000 0.909 103 S HN 0.020 nan 8.310 nan 0.000 0.555 104 D N 0.739 121.166 120.400 0.044 0.000 2.178 104 D HA -0.076 4.569 4.640 0.009 0.000 0.202 104 D C 1.670 177.971 176.300 0.002 0.000 0.974 104 D CA 1.161 55.174 54.000 0.022 0.000 0.841 104 D CB -0.170 40.633 40.800 0.004 0.000 0.953 104 D HN 0.630 nan 8.370 nan 0.000 0.478 105 K N -0.089 120.297 120.400 -0.023 0.000 2.148 105 K HA -0.114 4.211 4.320 0.009 0.000 0.204 105 K C 1.194 177.629 176.600 -0.274 0.000 1.050 105 K CA 1.124 57.297 56.287 -0.190 0.000 0.942 105 K CB -0.174 32.148 32.500 -0.297 0.000 0.724 105 K HN 0.216 nan 8.250 nan 0.000 0.446 106 Y N -0.756 119.583 120.300 0.065 0.000 2.445 106 Y HA 0.198 4.755 4.550 0.013 0.000 0.247 106 Y C 0.764 176.784 175.900 0.200 0.000 1.129 106 Y CA -0.609 57.561 58.100 0.116 0.000 1.251 106 Y CB -0.047 38.434 38.460 0.035 0.000 1.176 106 Y HN 0.093 nan 8.280 nan 0.000 0.522 107 C N 0.296 119.740 119.300 0.240 0.000 2.639 107 C HA 0.407 4.873 4.460 0.009 0.000 0.360 107 C C 1.040 176.062 174.990 0.054 0.000 1.351 107 C CA -0.810 58.318 59.018 0.182 0.000 2.408 107 C CB 0.073 27.875 27.740 0.103 0.000 2.517 107 C HN 0.325 nan 8.230 nan 0.000 0.696 108 T N 4.143 118.668 114.554 -0.049 0.000 2.908 108 T HA 0.295 4.651 4.350 0.009 0.000 0.301 108 T C -1.637 172.819 174.700 -0.406 0.000 1.019 108 T CA 0.079 61.904 62.100 -0.458 0.000 1.152 108 T CB -0.263 68.499 68.868 -0.177 0.000 0.966 108 T HN 0.782 nan 8.240 nan 0.000 0.540 109 P HA 0.127 nan 4.420 nan 0.000 0.272 109 P C 0.041 177.274 177.300 -0.111 0.000 1.240 109 P CA -0.770 62.153 63.100 -0.295 0.000 0.791 109 P CB 0.569 32.085 31.700 -0.306 0.000 0.978 110 R N 1.943 122.424 120.500 -0.031 0.000 2.570 110 R HA 0.131 4.477 4.340 0.009 0.000 0.277 110 R C -0.643 175.733 176.300 0.128 0.000 1.039 110 R CA 0.254 56.369 56.100 0.025 0.000 1.065 110 R CB -0.784 29.515 30.300 -0.002 0.000 0.964 110 R HN 0.729 nan 8.270 nan 0.000 0.428 111 Y N -1.270 119.005 120.300 -0.041 0.000 2.725 111 Y HA 0.460 5.015 4.550 0.009 0.000 0.333 111 Y C -0.291 175.637 175.900 0.047 0.000 1.242 111 Y CA -0.329 57.773 58.100 0.004 0.000 1.059 111 Y CB 0.912 39.371 38.460 -0.002 0.000 1.306 111 Y HN 0.594 nan 8.280 nan 0.000 0.454 112 S N -1.016 114.733 115.700 0.082 0.000 3.056 112 S HA 0.231 4.707 4.470 0.009 0.000 0.255 112 S C -0.257 174.400 174.600 0.096 0.000 1.079 112 S CA 0.251 58.438 58.200 -0.021 0.000 0.810 112 S CB -0.034 63.179 63.200 0.021 0.000 0.810 112 S HN 0.815 nan 8.310 nan 0.000 0.477 113 E N 0.358 120.720 120.200 0.269 0.000 2.263 113 E HA 0.484 4.840 4.350 0.009 0.000 0.264 113 E C -0.266 176.680 176.600 0.577 0.000 0.923 113 E CA -1.049 55.527 56.400 0.294 0.000 0.802 113 E CB 0.912 30.720 29.700 0.179 0.000 1.228 113 E HN 0.202 nan 8.360 nan 0.000 0.417 114 F N 0.530 120.654 119.950 0.289 0.000 2.171 114 F HA -0.170 4.363 4.527 0.010 0.000 0.300 114 F C 1.920 177.829 175.800 0.181 0.000 1.090 114 F CA 0.710 58.842 58.000 0.220 0.000 1.293 114 F CB 0.085 39.221 39.000 0.227 0.000 1.013 114 F HN 0.532 nan 8.300 nan 0.000 0.486 115 E N 0.641 121.071 120.200 0.384 0.000 2.114 115 E HA -0.292 4.064 4.350 0.009 0.000 0.199 115 E C 1.787 178.540 176.600 0.255 0.000 1.008 115 E CA 1.644 58.222 56.400 0.297 0.000 0.810 115 E CB -0.344 29.497 29.700 0.235 0.000 0.739 115 E HN 0.468 nan 8.360 nan 0.000 0.456 116 E N -0.265 120.081 120.200 0.243 0.000 2.051 116 E HA -0.193 4.162 4.350 0.009 0.000 0.192 116 E C 1.973 178.651 176.600 0.131 0.000 0.991 116 E CA 0.888 57.406 56.400 0.196 0.000 0.799 116 E CB -0.138 29.694 29.700 0.220 0.000 0.748 116 E HN 0.192 nan 8.360 nan 0.000 0.449 117 L N 1.553 122.798 121.223 0.036 0.000 2.131 117 L HA -0.149 4.196 4.340 0.009 0.000 0.210 117 L C 2.257 179.130 176.870 0.006 0.000 1.092 117 L CA 1.980 56.694 54.840 -0.209 0.000 0.759 117 L CB -0.391 41.166 42.059 -0.838 0.000 0.903 117 L HN 0.251 nan 8.230 nan 0.000 0.435 118 E N -0.757 119.540 120.200 0.162 0.000 2.072 118 E HA -0.238 4.118 4.350 0.009 0.000 0.191 118 E C 2.300 179.106 176.600 0.343 0.000 0.985 118 E CA 0.959 57.555 56.400 0.326 0.000 0.801 118 E CB -0.052 29.944 29.700 0.492 0.000 0.750 118 E HN 0.455 nan 8.360 nan 0.000 0.452 119 R N 0.344 121.014 120.500 0.283 0.000 2.081 119 R HA -0.103 4.242 4.340 0.009 0.000 0.235 119 R C 2.441 178.850 176.300 0.182 0.000 1.131 119 R CA 1.525 57.776 56.100 0.252 0.000 0.960 119 R CB -0.127 30.288 30.300 0.193 0.000 0.856 119 R HN 0.107 nan 8.270 nan 0.000 0.436 120 K N -0.486 119.999 120.400 0.142 0.000 2.148 120 K HA -0.168 4.157 4.320 0.009 0.000 0.204 120 K C 1.893 178.560 176.600 0.113 0.000 1.050 120 K CA 1.068 57.437 56.287 0.136 0.000 0.942 120 K CB -0.160 32.411 32.500 0.120 0.000 0.724 120 K HN 0.164 nan 8.250 nan 0.000 0.446 121 Y N -0.027 120.197 120.300 -0.127 0.000 2.114 121 Y HA -0.255 4.300 4.550 0.008 0.000 0.284 121 Y C 1.581 177.067 175.900 -0.690 0.000 1.143 121 Y CA 1.603 59.307 58.100 -0.659 0.000 1.135 121 Y CB -0.401 37.185 38.460 -1.456 0.000 0.980 121 Y HN 0.066 nan 8.280 nan 0.000 0.499 122 W N 1.112 122.216 121.300 -0.328 0.000 2.519 122 W HA -0.054 4.612 4.660 0.010 0.000 0.266 122 W C 2.539 178.869 176.519 -0.316 0.000 1.253 122 W CA 1.260 58.389 57.345 -0.361 0.000 1.274 122 W CB -0.103 29.324 29.460 -0.056 0.000 1.114 122 W HN 0.023 nan 8.180 nan 0.000 0.596 123 K N 0.243 120.633 120.400 -0.017 0.000 2.167 123 K HA -0.067 4.258 4.320 0.009 0.000 0.203 123 K C 1.124 177.653 176.600 -0.118 0.000 1.052 123 K CA 1.212 57.504 56.287 0.009 0.000 0.956 123 K CB -0.208 32.353 32.500 0.102 0.000 0.735 123 K HN 0.071 nan 8.250 nan 0.000 0.451 124 N N 0.941 119.497 118.700 -0.241 0.000 2.184 124 N HA -0.032 4.714 4.740 0.009 0.000 0.206 124 N C 1.326 176.480 175.510 -0.594 0.000 1.151 124 N CA 0.002 52.921 53.050 -0.219 0.000 0.878 124 N CB 0.431 38.959 38.487 0.067 0.000 1.014 124 N HN 0.081 nan 8.380 nan 0.000 0.512 125 L N 1.974 122.675 121.223 -0.870 0.000 2.103 125 L HA -0.187 4.158 4.340 0.009 0.000 0.215 125 L C 2.154 178.553 176.870 -0.786 0.000 1.080 125 L CA 1.975 56.178 54.840 -1.063 0.000 0.764 125 L CB -1.184 40.037 42.059 -1.396 0.000 0.890 125 L HN 0.233 nan 8.230 nan 0.000 0.435 126 T N -4.230 109.814 114.554 -0.850 0.000 3.086 126 T HA 0.161 4.516 4.350 0.009 0.000 0.250 126 T C 0.495 174.921 174.700 -0.456 0.000 1.074 126 T CA -0.411 61.325 62.100 -0.608 0.000 0.988 126 T CB -0.643 67.928 68.868 -0.495 0.000 0.988 126 T HN 0.106 nan 8.240 nan 0.000 0.530 127 F N 1.821 121.683 119.950 -0.146 0.000 2.432 127 F HA 0.472 5.004 4.527 0.009 0.000 0.329 127 F C 0.550 176.288 175.800 -0.102 0.000 1.076 127 F CA -1.409 56.533 58.000 -0.098 0.000 1.018 127 F CB 0.491 39.444 39.000 -0.079 0.000 1.201 127 F HN 0.034 nan 8.300 nan 0.000 0.489 128 N N 0.869 119.645 118.700 0.127 0.000 2.642 128 N HA -0.145 4.600 4.740 0.009 0.000 0.269 128 N C -2.792 172.751 175.510 0.054 0.000 1.073 128 N CA -0.453 52.617 53.050 0.034 0.000 0.748 128 N CB -1.158 37.308 38.487 -0.035 0.000 0.894 128 N HN 0.227 nan 8.380 nan 0.000 0.548 129 P HA 0.084 nan 4.420 nan 0.000 0.263 129 P C -2.299 175.104 177.300 0.170 0.000 1.195 129 P CA -0.485 62.654 63.100 0.065 0.000 0.762 129 P CB 0.624 32.361 31.700 0.062 0.000 0.799 130 P HA 0.404 nan 4.420 nan 0.000 0.284 130 P C -0.434 176.895 177.300 0.049 0.000 1.292 130 P CA -0.556 62.612 63.100 0.113 0.000 0.800 130 P CB 1.071 32.783 31.700 0.021 0.000 1.188 131 I N 0.074 120.648 120.570 0.007 0.000 2.406 131 I HA 0.257 4.432 4.170 0.009 0.000 0.290 131 I C -0.629 175.748 176.117 0.433 0.000 0.999 131 I CA -0.756 60.630 61.300 0.143 0.000 1.124 131 I CB 1.242 39.259 38.000 0.028 0.000 1.289 131 I HN 0.225 nan 8.210 nan 0.000 0.441 132 Y N 4.944 125.391 120.300 0.246 0.000 2.334 132 Y HA 0.516 5.076 4.550 0.017 0.000 0.336 132 Y C 0.675 176.636 175.900 0.101 0.000 0.960 132 Y CA -2.015 56.224 58.100 0.232 0.000 1.164 132 Y CB 1.820 40.365 38.460 0.143 0.000 1.155 132 Y HN 0.605 nan 8.280 nan 0.000 0.478 133 G N 5.027 113.821 108.800 -0.011 0.000 3.102 133 G HA2 0.430 4.396 3.960 0.009 0.000 0.264 133 G HA3 0.430 4.396 3.960 0.009 0.000 0.264 133 G C -0.036 174.632 174.900 -0.388 0.000 0.788 133 G CA 0.126 45.028 45.100 -0.329 0.000 2.029 133 G HN 0.776 nan 8.290 nan 0.000 0.608 134 A N 1.577 124.099 122.820 -0.498 0.000 2.279 134 A HA 0.590 4.915 4.320 0.009 0.000 0.303 134 A C 0.725 177.846 177.584 -0.773 0.000 1.108 134 A CA -0.384 51.199 52.037 -0.757 0.000 0.830 134 A CB 0.482 19.110 19.000 -0.622 0.000 1.106 134 A HN 0.592 nan 8.150 nan 0.000 0.493 135 D N -0.447 119.193 120.400 -1.268 0.000 2.723 135 D HA -0.129 4.517 4.640 0.009 0.000 0.236 135 D C -0.383 175.198 176.300 -1.198 0.000 1.138 135 D CA 1.036 54.156 54.000 -1.467 0.000 0.676 135 D CB -1.941 38.275 40.800 -0.974 0.000 1.069 135 D HN 0.279 nan 8.370 nan 0.000 0.430 136 V N 1.263 120.687 119.914 -0.816 0.000 2.408 136 V HA 0.066 4.192 4.120 0.009 0.000 0.267 136 V C 1.020 176.996 176.094 -0.197 0.000 1.047 136 V CA -0.730 61.339 62.300 -0.385 0.000 0.937 136 V CB 1.144 32.870 31.823 -0.161 0.000 0.999 136 V HN 0.130 nan 8.190 nan 0.000 0.472 137 N N 4.274 122.945 118.700 -0.049 0.000 2.411 137 N HA 0.402 5.148 4.740 0.009 0.000 0.265 137 N C 0.421 175.988 175.510 0.095 0.000 1.266 137 N CA 1.102 54.239 53.050 0.145 0.000 0.889 137 N CB 1.232 39.794 38.487 0.124 0.000 1.069 137 N HN 1.073 nan 8.380 nan 0.000 0.476 138 G N -0.035 108.837 108.800 0.120 0.000 2.353 138 G HA2 0.112 4.077 3.960 0.009 0.000 0.308 138 G HA3 0.112 4.077 3.960 0.009 0.000 0.308 138 G C -1.350 173.623 174.900 0.121 0.000 1.418 138 G CA -0.801 44.359 45.100 0.101 0.000 0.966 138 G HN 0.480 nan 8.290 nan 0.000 0.638 139 T N -0.385 114.246 114.554 0.128 0.000 2.887 139 T HA 0.623 4.979 4.350 0.009 0.000 0.288 139 T C 0.920 175.738 174.700 0.197 0.000 1.021 139 T CA -0.667 61.546 62.100 0.189 0.000 1.000 139 T CB 1.209 70.171 68.868 0.158 0.000 1.034 139 T HN 0.585 nan 8.240 nan 0.000 0.467 140 L N 3.180 124.542 121.223 0.231 0.000 2.667 140 L HA 0.340 4.686 4.340 0.009 0.000 0.232 140 L C -0.293 176.687 176.870 0.182 0.000 1.138 140 L CA -0.326 54.575 54.840 0.101 0.000 0.921 140 L CB -0.067 41.879 42.059 -0.188 0.000 1.180 140 L HN 0.617 nan 8.230 nan 0.000 0.487 141 Y N 1.698 122.087 120.300 0.149 0.000 2.346 141 Y HA 0.060 4.614 4.550 0.006 0.000 0.330 141 Y C 1.086 177.030 175.900 0.074 0.000 1.178 141 Y CA -0.585 57.589 58.100 0.123 0.000 1.331 141 Y CB 0.405 38.938 38.460 0.122 0.000 1.253 141 Y HN 0.105 nan 8.280 nan 0.000 0.529 142 E N 3.018 123.328 120.200 0.184 0.000 2.366 142 E HA 0.053 4.409 4.350 0.009 0.000 0.266 142 E C 0.468 177.222 176.600 0.257 0.000 1.051 142 E CA -0.460 56.068 56.400 0.213 0.000 0.884 142 E CB 0.899 30.764 29.700 0.276 0.000 1.006 142 E HN 0.658 nan 8.360 nan 0.000 0.417 143 K N 1.000 121.531 120.400 0.219 0.000 2.211 143 K HA -0.164 4.162 4.320 0.009 0.000 0.204 143 K C 1.839 178.538 176.600 0.166 0.000 1.047 143 K CA 1.137 57.517 56.287 0.155 0.000 0.935 143 K CB -0.181 32.382 32.500 0.105 0.000 0.728 143 K HN 0.552 nan 8.250 nan 0.000 0.452 144 H N -0.599 118.497 119.070 0.043 0.000 2.555 144 H HA 0.042 4.602 4.556 0.007 0.000 0.269 144 H C 0.132 175.499 175.328 0.066 0.000 0.988 144 H CA 0.158 56.229 56.048 0.039 0.000 1.178 144 H CB -0.640 29.134 29.762 0.019 0.000 1.373 144 H HN -0.193 nan 8.280 nan 0.000 0.588 145 V N 3.237 122.984 119.914 -0.279 0.000 2.405 145 V HA -0.004 4.121 4.120 0.009 0.000 0.264 145 V C 0.486 176.610 176.094 0.050 0.000 1.048 145 V CA -0.002 62.203 62.300 -0.159 0.000 0.966 145 V CB 1.296 33.108 31.823 -0.018 0.000 1.015 145 V HN 0.282 nan 8.190 nan 0.000 0.477 146 D N 2.692 123.136 120.400 0.074 0.000 2.367 146 D HA 0.077 4.722 4.640 0.009 0.000 0.207 146 D C 0.437 176.777 176.300 0.066 0.000 1.034 146 D CA 0.361 54.393 54.000 0.053 0.000 0.861 146 D CB 0.658 41.482 40.800 0.039 0.000 0.943 146 D HN 0.649 nan 8.370 nan 0.000 0.515 147 E N -0.193 120.132 120.200 0.208 0.000 2.156 147 E HA 0.223 4.578 4.350 0.009 0.000 0.279 147 E C -0.543 176.153 176.600 0.160 0.000 0.965 147 E CA -0.673 55.800 56.400 0.121 0.000 0.789 147 E CB 0.510 30.281 29.700 0.119 0.000 1.098 147 E HN -0.053 nan 8.360 nan 0.000 0.397 148 W N 1.479 122.444 121.300 -0.559 0.000 6.170 148 W HA -0.263 4.401 4.660 0.007 0.000 0.394 148 W C -0.015 176.304 176.519 -0.332 0.000 1.480 148 W CA 0.262 57.209 57.345 -0.664 0.000 1.027 148 W CB -1.610 27.216 29.460 -1.057 0.000 2.638 148 W HN 0.478 nan 8.180 nan 0.000 1.547 149 N N 1.570 120.120 118.700 -0.250 0.000 2.415 149 N HA 0.144 4.890 4.740 0.009 0.000 0.250 149 N C 1.213 176.325 175.510 -0.662 0.000 1.127 149 N CA 0.100 52.816 53.050 -0.557 0.000 0.945 149 N CB 0.197 38.502 38.487 -0.304 0.000 1.196 149 N HN 0.257 nan 8.380 nan 0.000 0.499 150 I N 2.212 122.320 120.570 -0.770 0.000 2.315 150 I HA -0.239 3.937 4.170 0.009 0.000 0.251 150 I C 2.071 177.989 176.117 -0.331 0.000 1.125 150 I CA 1.304 62.344 61.300 -0.433 0.000 1.392 150 I CB -0.033 37.877 38.000 -0.150 0.000 1.065 150 I HN 0.590 nan 8.210 nan 0.000 0.424 151 G N 1.034 109.636 108.800 -0.331 0.000 2.598 151 G HA2 -0.110 3.855 3.960 0.009 0.000 0.215 151 G HA3 -0.110 3.855 3.960 0.009 0.000 0.215 151 G C 0.713 175.497 174.900 -0.194 0.000 1.131 151 G CA 0.012 44.994 45.100 -0.197 0.000 0.785 151 G HN 0.550 nan 8.290 nan 0.000 0.539 152 R N -0.758 119.584 120.500 -0.263 0.000 3.107 152 R HA 0.316 4.662 4.340 0.009 0.000 0.224 152 R C -0.134 175.976 176.300 -0.317 0.000 1.734 152 R CA -0.472 55.490 56.100 -0.231 0.000 1.303 152 R CB -0.613 29.592 30.300 -0.158 0.000 1.570 152 R HN 0.061 nan 8.270 nan 0.000 0.606 153 L N 0.713 121.696 121.223 -0.400 0.000 2.446 153 L HA 0.208 4.554 4.340 0.009 0.000 0.219 153 L C 0.324 176.974 176.870 -0.367 0.000 1.116 153 L CA -0.137 54.347 54.840 -0.593 0.000 0.844 153 L CB -0.073 41.406 42.059 -0.966 0.000 0.970 153 L HN 0.571 nan 8.230 nan 0.000 0.457 154 R N 0.187 120.552 120.500 -0.225 0.000 3.532 154 R HA -0.133 4.212 4.340 0.009 0.000 0.284 154 R C 0.389 176.636 176.300 -0.088 0.000 1.140 154 R CA 0.910 56.932 56.100 -0.129 0.000 0.768 154 R CB -2.497 27.734 30.300 -0.116 0.000 1.252 154 R HN 0.533 nan 8.270 nan 0.000 0.454 155 T N -2.764 111.739 114.554 -0.084 0.000 2.824 155 T HA 0.463 4.819 4.350 0.009 0.000 0.277 155 T C 1.774 176.487 174.700 0.022 0.000 0.975 155 T CA -0.361 61.722 62.100 -0.028 0.000 0.966 155 T CB 0.844 69.721 68.868 0.015 0.000 1.054 155 T HN 0.366 nan 8.240 nan 0.000 0.533 156 I N -0.468 120.136 120.570 0.056 0.000 3.241 156 I HA 0.076 4.251 4.170 0.009 0.000 0.280 156 I C 1.868 178.160 176.117 0.293 0.000 1.320 156 I CA 0.612 62.015 61.300 0.171 0.000 1.413 156 I CB -0.457 37.617 38.000 0.123 0.000 1.060 156 I HN 0.460 nan 8.210 nan 0.000 0.500 157 L N 1.453 122.759 121.223 0.139 0.000 2.275 157 L HA -0.134 4.211 4.340 0.009 0.000 0.215 157 L C 1.545 178.492 176.870 0.128 0.000 1.119 157 L CA 1.623 56.535 54.840 0.120 0.000 0.790 157 L CB -0.648 41.357 42.059 -0.091 0.000 0.919 157 L HN 0.316 nan 8.230 nan 0.000 0.443 158 D N 0.212 120.656 120.400 0.073 0.000 2.265 158 D HA -0.203 4.442 4.640 0.009 0.000 0.208 158 D C 2.247 178.571 176.300 0.039 0.000 0.977 158 D CA 0.826 54.847 54.000 0.035 0.000 0.871 158 D CB -0.116 40.688 40.800 0.006 0.000 0.925 158 D HN 0.352 nan 8.370 nan 0.000 0.485 159 L N 0.168 121.425 121.223 0.057 0.000 2.261 159 L HA -0.151 4.194 4.340 0.009 0.000 0.216 159 L C 2.211 179.048 176.870 -0.055 0.000 1.114 159 L CA 0.377 55.186 54.840 -0.051 0.000 0.777 159 L CB -0.157 41.773 42.059 -0.215 0.000 0.910 159 L HN -0.008 nan 8.230 nan 0.000 0.440 160 V N -0.642 119.310 119.914 0.064 0.000 2.453 160 V HA -0.238 3.887 4.120 0.009 0.000 0.247 160 V C 2.287 178.406 176.094 0.041 0.000 1.048 160 V CA 1.847 64.201 62.300 0.090 0.000 1.049 160 V CB -0.206 31.715 31.823 0.163 0.000 0.672 160 V HN 0.455 nan 8.190 nan 0.000 0.457 161 E N 0.392 120.607 120.200 0.025 0.000 2.127 161 E HA -0.026 4.329 4.350 0.009 0.000 0.191 161 E C 2.366 178.964 176.600 -0.004 0.000 0.964 161 E CA 0.914 57.319 56.400 0.008 0.000 0.832 161 E CB -0.075 29.624 29.700 -0.001 0.000 0.790 161 E HN 0.511 nan 8.360 nan 0.000 0.465 162 K N 1.049 121.443 120.400 -0.010 0.000 2.103 162 K HA -0.075 4.250 4.320 0.009 0.000 0.204 162 K C 1.771 178.355 176.600 -0.026 0.000 1.052 162 K CA 1.582 57.858 56.287 -0.019 0.000 0.945 162 K CB -0.467 32.021 32.500 -0.021 0.000 0.722 162 K HN 0.186 nan 8.250 nan 0.000 0.443 163 E N -0.462 119.716 120.200 -0.036 0.000 2.201 163 E HA 0.036 4.392 4.350 0.009 0.000 0.193 163 E C 2.157 178.741 176.600 -0.027 0.000 0.957 163 E CA 0.858 57.231 56.400 -0.046 0.000 0.858 163 E CB 0.557 30.208 29.700 -0.082 0.000 0.816 163 E HN 0.500 nan 8.360 nan 0.000 0.475 164 S N -0.521 115.171 115.700 -0.013 0.000 2.458 164 S HA 0.088 4.563 4.470 0.009 0.000 0.223 164 S C 1.297 175.904 174.600 0.012 0.000 1.019 164 S CA 0.611 58.816 58.200 0.009 0.000 0.937 164 S CB 0.663 63.882 63.200 0.032 0.000 0.788 164 S HN 0.444 nan 8.310 nan 0.000 0.511 165 G N 1.582 110.387 108.800 0.007 0.000 2.256 165 G HA2 -0.244 3.722 3.960 0.009 0.000 0.272 165 G HA3 -0.244 3.722 3.960 0.009 0.000 0.272 165 G C -0.217 174.691 174.900 0.014 0.000 1.076 165 G CA -0.000 45.104 45.100 0.007 0.000 0.882 165 G HN 0.487 nan 8.290 nan 0.000 0.497 166 I N 0.351 120.933 120.570 0.019 0.000 2.466 166 I HA 0.430 4.605 4.170 0.009 0.000 0.289 166 I C 0.268 176.396 176.117 0.019 0.000 1.026 166 I CA -0.727 60.589 61.300 0.025 0.000 1.078 166 I CB 2.366 40.390 38.000 0.041 0.000 1.249 166 I HN 0.128 nan 8.210 nan 0.000 0.429 167 T N 7.397 121.959 114.554 0.012 0.000 2.743 167 T HA 0.524 4.879 4.350 0.009 0.000 0.292 167 T C -0.350 174.349 174.700 -0.002 0.000 0.972 167 T CA -0.514 61.586 62.100 -0.000 0.000 0.967 167 T CB 0.103 68.969 68.868 -0.003 0.000 0.926 167 T HN 0.308 nan 8.240 nan 0.000 0.459 168 I N 4.891 125.450 120.570 -0.018 0.000 2.337 168 I HA 0.318 4.493 4.170 0.009 0.000 0.285 168 I C 0.544 176.607 176.117 -0.090 0.000 1.041 168 I CA -0.733 60.550 61.300 -0.028 0.000 1.199 168 I CB 0.823 38.812 38.000 -0.019 0.000 1.370 168 I HN 0.671 nan 8.210 nan 0.000 0.470 169 E N 4.444 124.594 120.200 -0.083 0.000 2.480 169 E HA 0.208 4.564 4.350 0.009 0.000 0.258 169 E C 1.198 177.471 176.600 -0.546 0.000 0.984 169 E CA 0.738 57.034 56.400 -0.174 0.000 0.930 169 E CB 0.592 30.298 29.700 0.011 0.000 0.936 169 E HN 0.944 nan 8.360 nan 0.000 0.466 170 G N 1.962 110.210 108.800 -0.919 0.000 2.253 170 G HA2 -0.329 3.637 3.960 0.009 0.000 0.251 170 G HA3 -0.329 3.637 3.960 0.009 0.000 0.251 170 G C 0.875 175.497 174.900 -0.463 0.000 0.998 170 G CA 0.361 44.686 45.100 -1.292 0.000 0.621 170 G HN 0.435 nan 8.290 nan 0.000 0.524 171 V N 1.494 121.235 119.914 -0.290 0.000 2.484 171 V HA 0.089 4.214 4.120 0.009 0.000 0.236 171 V C 2.016 178.031 176.094 -0.132 0.000 1.062 171 V CA 2.208 64.416 62.300 -0.154 0.000 1.081 171 V CB -0.201 31.565 31.823 -0.096 0.000 0.751 171 V HN 0.644 nan 8.190 nan 0.000 0.484 172 N N 0.745 119.374 118.700 -0.117 0.000 2.230 172 N HA 0.035 4.781 4.740 0.009 0.000 0.202 172 N C 0.261 175.709 175.510 -0.104 0.000 1.119 172 N CA 0.442 53.435 53.050 -0.095 0.000 0.851 172 N CB -0.109 38.343 38.487 -0.059 0.000 0.990 172 N HN 0.600 nan 8.380 nan 0.000 0.497 173 T N -2.886 111.584 114.554 -0.141 0.000 2.924 173 T HA 0.593 4.948 4.350 0.009 0.000 0.291 173 T C -3.242 171.369 174.700 -0.147 0.000 1.045 173 T CA -2.140 59.885 62.100 -0.125 0.000 1.015 173 T CB 2.750 71.560 68.868 -0.097 0.000 1.103 173 T HN -0.152 nan 8.240 nan 0.000 0.496 174 P HA 0.314 nan 4.420 nan 0.000 0.282 174 P C -1.314 176.050 177.300 0.107 0.000 1.249 174 P CA -0.532 62.573 63.100 0.009 0.000 0.806 174 P CB 0.598 32.324 31.700 0.043 0.000 0.984 175 Y N 1.047 121.363 120.300 0.027 0.000 2.468 175 Y HA 0.457 5.003 4.550 -0.006 0.000 0.342 175 Y C 0.406 176.249 175.900 -0.096 0.000 1.021 175 Y CA -1.359 56.695 58.100 -0.076 0.000 1.079 175 Y CB 2.190 40.582 38.460 -0.114 0.000 1.226 175 Y HN 0.071 nan 8.280 nan 0.000 0.460 176 L N 3.018 124.164 121.223 -0.129 0.000 2.331 176 L HA 0.413 4.758 4.340 0.009 0.000 0.275 176 L C -1.547 174.972 176.870 -0.584 0.000 1.022 176 L CA -0.859 53.846 54.840 -0.225 0.000 0.812 176 L CB 1.480 43.455 42.059 -0.141 0.000 1.257 176 L HN 0.555 nan 8.230 nan 0.000 0.435 177 Y N 1.883 121.931 120.300 -0.420 0.000 2.363 177 Y HA 0.389 4.953 4.550 0.024 0.000 0.325 177 Y C -0.712 174.855 175.900 -0.555 0.000 0.984 177 Y CA -0.442 57.389 58.100 -0.448 0.000 1.248 177 Y CB 1.122 39.379 38.460 -0.338 0.000 1.116 177 Y HN 0.267 nan 8.280 nan 0.000 0.470 178 F N 2.231 122.047 119.950 -0.222 0.000 2.390 178 F HA 0.593 5.120 4.527 0.000 0.000 0.361 178 F C 0.943 176.808 175.800 0.109 0.000 1.124 178 F CA -0.637 57.235 58.000 -0.212 0.000 1.149 178 F CB 0.986 39.665 39.000 -0.535 0.000 1.160 178 F HN 0.524 nan 8.300 nan 0.000 0.501 179 G N 3.757 112.833 108.800 0.461 0.000 2.509 179 G HA2 0.761 4.727 3.960 0.009 0.000 0.328 179 G HA3 0.761 4.727 3.960 0.009 0.000 0.328 179 G C -0.899 174.396 174.900 0.659 0.000 1.194 179 G CA -0.945 44.503 45.100 0.579 0.000 0.967 179 G HN 0.633 nan 8.290 nan 0.000 0.488 180 M N -0.492 119.374 119.600 0.444 0.000 2.744 180 M HA 0.538 5.023 4.480 0.009 0.000 0.283 180 M C -0.591 175.868 176.300 0.266 0.000 1.275 180 M CA -1.198 54.320 55.300 0.363 0.000 0.796 180 M CB 2.305 35.027 32.600 0.204 0.000 1.739 180 M HN 0.648 nan 8.290 nan 0.000 0.454 181 W N 2.794 124.178 121.300 0.141 0.000 2.385 181 W HA 0.073 4.738 4.660 0.009 0.000 0.336 181 W C -0.052 176.501 176.519 0.057 0.000 1.351 181 W CA 0.816 58.218 57.345 0.095 0.000 1.295 181 W CB 0.467 29.980 29.460 0.089 0.000 1.239 181 W HN 1.033 nan 8.180 nan 0.000 0.565 182 K N 2.092 122.026 120.400 -0.777 0.000 3.509 182 K HA -0.197 4.128 4.320 0.009 0.000 0.302 182 K C 0.315 176.636 176.600 -0.465 0.000 1.355 182 K CA 1.307 56.970 56.287 -1.040 0.000 0.953 182 K CB -1.631 29.982 32.500 -1.478 0.000 1.321 182 K HN 0.674 nan 8.250 nan 0.000 0.461 183 T N -0.175 114.167 114.554 -0.352 0.000 2.919 183 T HA 0.475 4.831 4.350 0.009 0.000 0.302 183 T C 0.207 174.642 174.700 -0.442 0.000 1.031 183 T CA 0.038 61.869 62.100 -0.447 0.000 1.127 183 T CB 1.561 69.970 68.868 -0.765 0.000 0.952 183 T HN 0.336 nan 8.240 nan 0.000 0.540 184 S N 1.392 116.883 115.700 -0.348 0.000 2.595 184 S HA 0.769 5.244 4.470 0.009 0.000 0.281 184 S C -0.850 173.743 174.600 -0.011 0.000 1.117 184 S CA -1.331 56.736 58.200 -0.221 0.000 0.873 184 S CB 1.192 64.288 63.200 -0.173 0.000 1.108 184 S HN 0.897 nan 8.310 nan 0.000 0.477 185 F N 0.170 120.027 119.950 -0.155 0.000 2.467 185 F HA 0.931 5.464 4.527 0.012 0.000 0.336 185 F C 0.215 175.970 175.800 -0.076 0.000 1.123 185 F CA -1.234 56.716 58.000 -0.084 0.000 0.964 185 F CB 0.733 39.668 39.000 -0.110 0.000 1.136 185 F HN 0.858 nan 8.300 nan 0.000 0.447 186 A N 3.022 125.887 122.820 0.074 0.000 2.327 186 A HA 0.295 4.621 4.320 0.009 0.000 0.255 186 A C -0.905 176.775 177.584 0.160 0.000 1.099 186 A CA -0.650 51.424 52.037 0.062 0.000 0.801 186 A CB 0.230 19.300 19.000 0.117 0.000 1.062 186 A HN 0.900 nan 8.150 nan 0.000 0.496 187 W N 1.937 123.341 121.300 0.174 0.000 2.397 187 W HA 0.376 5.043 4.660 0.010 0.000 0.327 187 W C 0.797 177.474 176.519 0.262 0.000 1.421 187 W CA 1.502 58.946 57.345 0.166 0.000 1.288 187 W CB 0.260 29.752 29.460 0.054 0.000 1.312 187 W HN 0.777 nan 8.180 nan 0.000 0.559 188 H N 0.485 119.761 119.070 0.344 0.000 3.037 188 H HA 0.381 4.944 4.556 0.011 0.000 0.336 188 H C -0.630 174.597 175.328 -0.168 0.000 1.323 188 H CA -0.865 55.280 56.048 0.162 0.000 1.159 188 H CB 0.565 30.349 29.762 0.036 0.000 1.882 188 H HN 0.261 nan 8.280 nan 0.000 0.535 189 T N -0.655 113.667 114.554 -0.387 0.000 2.897 189 T HA 0.313 4.669 4.350 0.009 0.000 0.278 189 T C 0.187 174.911 174.700 0.040 0.000 0.981 189 T CA -0.879 61.002 62.100 -0.366 0.000 0.973 189 T CB 1.559 70.121 68.868 -0.511 0.000 1.092 189 T HN 0.501 nan 8.240 nan 0.000 0.543 190 E N 1.315 121.574 120.200 0.098 0.000 2.408 190 E HA 0.127 4.482 4.350 0.009 0.000 0.259 190 E C -0.020 176.651 176.600 0.117 0.000 1.110 190 E CA -0.276 56.214 56.400 0.150 0.000 0.929 190 E CB 0.220 29.949 29.700 0.048 0.000 0.971 190 E HN 0.602 nan 8.360 nan 0.000 0.438 191 D N 2.439 122.905 120.400 0.109 0.000 2.525 191 D HA -0.105 4.541 4.640 0.009 0.000 0.235 191 D C 0.967 177.336 176.300 0.114 0.000 1.137 191 D CA 0.592 54.654 54.000 0.102 0.000 0.868 191 D CB 0.389 41.236 40.800 0.077 0.000 1.180 191 D HN 0.275 nan 8.370 nan 0.000 0.465 192 M N 1.345 121.046 119.600 0.168 0.000 2.818 192 M HA -0.249 4.236 4.480 0.009 0.000 0.194 192 M C -0.235 176.295 176.300 0.383 0.000 0.586 192 M CA 0.635 56.095 55.300 0.267 0.000 0.664 192 M CB -1.799 30.995 32.600 0.323 0.000 2.418 192 M HN 0.520 nan 8.290 nan 0.000 0.517 193 D N -0.367 120.185 120.400 0.253 0.000 2.811 193 D HA -0.194 4.452 4.640 0.009 0.000 0.231 193 D C 0.361 176.791 176.300 0.217 0.000 1.157 193 D CA 0.839 54.978 54.000 0.232 0.000 0.716 193 D CB -1.309 39.670 40.800 0.298 0.000 1.077 193 D HN 0.532 nan 8.370 nan 0.000 0.428 194 L N -0.667 120.578 121.223 0.035 0.000 2.468 194 L HA 0.078 4.424 4.340 0.009 0.000 0.253 194 L C 1.235 177.869 176.870 -0.393 0.000 1.237 194 L CA -0.100 54.504 54.840 -0.394 0.000 0.823 194 L CB 0.153 41.916 42.059 -0.493 0.000 1.124 194 L HN -0.036 nan 8.230 nan 0.000 0.504 195 Y N -0.463 119.409 120.300 -0.714 0.000 2.314 195 Y HA 0.265 4.820 4.550 0.008 0.000 0.334 195 Y C 0.690 176.150 175.900 -0.733 0.000 1.266 195 Y CA -0.192 57.375 58.100 -0.888 0.000 1.391 195 Y CB 1.049 38.407 38.460 -1.837 0.000 1.306 195 Y HN 0.543 nan 8.280 nan 0.000 0.558 196 S N 1.770 117.292 115.700 -0.297 0.000 2.632 196 S HA 0.751 5.227 4.470 0.009 0.000 0.289 196 S C -1.201 173.523 174.600 0.206 0.000 1.115 196 S CA -0.938 57.243 58.200 -0.032 0.000 0.889 196 S CB 2.017 65.242 63.200 0.040 0.000 1.116 196 S HN 0.667 nan 8.310 nan 0.000 0.486 197 I N 1.520 122.276 120.570 0.311 0.000 2.608 197 I HA 0.559 4.734 4.170 0.009 0.000 0.295 197 I C -1.579 174.699 176.117 0.267 0.000 1.049 197 I CA -0.616 60.868 61.300 0.308 0.000 1.063 197 I CB 1.801 39.922 38.000 0.201 0.000 1.248 197 I HN 0.837 nan 8.210 nan 0.000 0.424 198 N N 6.318 125.201 118.700 0.306 0.000 2.430 198 N HA 0.240 4.985 4.740 0.009 0.000 0.290 198 N C -2.239 173.454 175.510 0.306 0.000 1.063 198 N CA -0.294 52.923 53.050 0.278 0.000 0.883 198 N CB 1.855 40.508 38.487 0.278 0.000 1.465 198 N HN 0.565 nan 8.380 nan 0.000 0.493 199 Y N 3.619 123.957 120.300 0.064 0.000 2.341 199 Y HA 0.513 5.067 4.550 0.006 0.000 0.338 199 Y C -1.086 174.629 175.900 -0.308 0.000 0.965 199 Y CA -0.981 56.965 58.100 -0.258 0.000 1.108 199 Y CB 1.063 39.292 38.460 -0.385 0.000 1.180 199 Y HN 0.451 nan 8.280 nan 0.000 0.458 200 L N 7.207 127.877 121.223 -0.921 0.000 2.268 200 L HA 0.255 4.600 4.340 0.009 0.000 0.289 200 L C 0.962 177.164 176.870 -1.112 0.000 1.064 200 L CA 0.360 54.729 54.840 -0.784 0.000 0.824 200 L CB -0.077 41.690 42.059 -0.485 0.000 1.202 200 L HN 0.822 nan 8.230 nan 0.000 0.433 201 H N 5.065 123.663 119.070 -0.787 0.000 2.326 201 H HA 0.025 4.588 4.556 0.012 0.000 0.301 201 H C -0.137 174.886 175.328 -0.508 0.000 1.081 201 H CA 1.729 57.433 56.048 -0.574 0.000 1.334 201 H CB 0.214 29.664 29.762 -0.520 0.000 1.385 201 H HN 0.572 nan 8.280 nan 0.000 0.504 202 F N -2.802 116.882 119.950 -0.445 0.000 2.773 202 F HA 0.528 5.057 4.527 0.005 0.000 0.314 202 F C 0.332 175.954 175.800 -0.296 0.000 1.160 202 F CA -0.393 57.389 58.000 -0.364 0.000 0.920 202 F CB 0.891 39.630 39.000 -0.436 0.000 1.323 202 F HN 0.316 nan 8.300 nan 0.000 0.457 203 G N 0.774 109.653 108.800 0.132 0.000 2.512 203 G HA2 0.092 4.057 3.960 0.009 0.000 0.210 203 G HA3 0.092 4.057 3.960 0.009 0.000 0.210 203 G C -1.215 173.698 174.900 0.022 0.000 1.295 203 G CA -0.496 44.656 45.100 0.087 0.000 0.934 203 G HN 0.883 nan 8.290 nan 0.000 0.554 204 E N 1.376 121.603 120.200 0.046 0.000 2.392 204 E HA 0.423 4.778 4.350 0.009 0.000 0.259 204 E C -1.926 174.627 176.600 -0.077 0.000 1.108 204 E CA -1.227 55.209 56.400 0.060 0.000 0.916 204 E CB 0.241 30.048 29.700 0.179 0.000 0.989 204 E HN 0.270 nan 8.360 nan 0.000 0.432 205 P HA 0.062 nan 4.420 nan 0.000 0.271 205 P C -0.488 176.506 177.300 -0.510 0.000 1.233 205 P CA 0.097 62.928 63.100 -0.449 0.000 0.789 205 P CB 0.507 31.779 31.700 -0.713 0.000 0.951 206 K N 1.014 121.196 120.400 -0.363 0.000 2.358 206 K HA 0.431 4.757 4.320 0.009 0.000 0.260 206 K C -0.883 175.554 176.600 -0.272 0.000 0.956 206 K CA -0.358 55.760 56.287 -0.281 0.000 0.834 206 K CB 0.700 33.127 32.500 -0.122 0.000 1.102 206 K HN 0.306 nan 8.250 nan 0.000 0.431 207 S N 3.056 118.428 115.700 -0.547 0.000 2.541 207 S HA 0.463 4.938 4.470 0.009 0.000 0.283 207 S C -1.382 172.882 174.600 -0.559 0.000 1.196 207 S CA -0.586 57.293 58.200 -0.535 0.000 1.062 207 S CB 0.377 63.002 63.200 -0.958 0.000 1.009 207 S HN 0.434 nan 8.310 nan 0.000 0.502 208 W N 1.792 122.838 121.300 -0.423 0.000 2.736 208 W HA 0.562 5.227 4.660 0.008 0.000 0.335 208 W C -1.108 175.181 176.519 -0.383 0.000 1.059 208 W CA -0.734 56.450 57.345 -0.267 0.000 1.226 208 W CB 0.608 30.072 29.460 0.006 0.000 1.416 208 W HN 0.544 nan 8.180 nan 0.000 0.505 209 Y N 1.328 121.741 120.300 0.189 0.000 2.409 209 Y HA 0.606 5.161 4.550 0.009 0.000 0.339 209 Y C 0.401 176.526 175.900 0.376 0.000 1.033 209 Y CA -0.852 57.421 58.100 0.288 0.000 1.094 209 Y CB 2.342 40.901 38.460 0.164 0.000 1.210 209 Y HN 0.255 nan 8.280 nan 0.000 0.456 210 S N 1.595 117.714 115.700 0.698 0.000 2.541 210 S HA 0.748 5.223 4.470 0.009 0.000 0.280 210 S C -1.654 173.332 174.600 0.642 0.000 1.112 210 S CA -0.604 57.982 58.200 0.644 0.000 0.925 210 S CB 1.080 64.540 63.200 0.433 0.000 1.067 210 S HN 0.381 nan 8.310 nan 0.000 0.479 211 V N 5.631 125.892 119.914 0.579 0.000 2.459 211 V HA 0.481 4.606 4.120 0.009 0.000 0.295 211 V C -2.328 173.933 176.094 0.277 0.000 1.029 211 V CA -2.103 60.420 62.300 0.372 0.000 0.874 211 V CB 1.567 33.507 31.823 0.196 0.000 0.985 211 V HN 0.723 nan 8.190 nan 0.000 0.438 212 P HA 0.108 nan 4.420 nan 0.000 0.264 212 P C -2.094 175.253 177.300 0.078 0.000 1.183 212 P CA -0.863 62.332 63.100 0.159 0.000 0.763 212 P CB 0.169 31.993 31.700 0.208 0.000 0.807 213 P HA -0.234 nan 4.420 nan 0.000 0.216 213 P C 1.048 178.172 177.300 -0.294 0.000 1.154 213 P CA 1.682 64.737 63.100 -0.075 0.000 0.865 213 P CB -0.197 31.516 31.700 0.021 0.000 0.789 214 E N -1.882 118.162 120.200 -0.261 0.000 2.209 214 E HA -0.205 4.151 4.350 0.009 0.000 0.196 214 E C 1.298 177.710 176.600 -0.314 0.000 0.993 214 E CA 0.947 57.183 56.400 -0.274 0.000 0.819 214 E CB -0.473 29.018 29.700 -0.349 0.000 0.745 214 E HN 0.526 nan 8.360 nan 0.000 0.477 215 H N -1.251 117.840 119.070 0.036 0.000 2.652 215 H HA 0.210 4.771 4.556 0.009 0.000 0.274 215 H C 1.917 177.262 175.328 0.029 0.000 1.021 215 H CA 0.529 56.602 56.048 0.042 0.000 1.187 215 H CB 0.482 30.266 29.762 0.037 0.000 1.505 215 H HN 0.221 nan 8.280 nan 0.000 0.530 216 G N 1.584 110.457 108.800 0.121 0.000 2.469 216 G HA2 -0.317 3.649 3.960 0.009 0.000 0.219 216 G HA3 -0.317 3.649 3.960 0.009 0.000 0.219 216 G C 1.852 176.826 174.900 0.122 0.000 1.150 216 G CA 0.749 45.887 45.100 0.064 0.000 0.763 216 G HN 0.206 nan 8.290 nan 0.000 0.561 217 K N 0.060 120.622 120.400 0.271 0.000 2.209 217 K HA 0.029 4.354 4.320 0.009 0.000 0.204 217 K C 2.433 179.074 176.600 0.069 0.000 1.048 217 K CA 0.856 57.268 56.287 0.207 0.000 0.940 217 K CB -0.169 32.449 32.500 0.197 0.000 0.729 217 K HN 0.327 nan 8.250 nan 0.000 0.451 218 R N 0.016 120.549 120.500 0.055 0.000 2.090 218 R HA 0.001 4.346 4.340 0.009 0.000 0.228 218 R C 2.079 178.322 176.300 -0.095 0.000 1.110 218 R CA 0.824 56.928 56.100 0.008 0.000 0.973 218 R CB -0.215 30.126 30.300 0.068 0.000 0.869 218 R HN 0.215 nan 8.270 nan 0.000 0.440 219 L N 1.153 122.268 121.223 -0.181 0.000 2.017 219 L HA -0.192 4.153 4.340 0.009 0.000 0.208 219 L C 1.867 178.520 176.870 -0.362 0.000 1.073 219 L CA 1.853 56.468 54.840 -0.375 0.000 0.745 219 L CB -0.334 41.336 42.059 -0.648 0.000 0.894 219 L HN 0.355 nan 8.230 nan 0.000 0.432 220 E N -0.452 119.567 120.200 -0.302 0.000 2.058 220 E HA -0.266 4.089 4.350 0.009 0.000 0.194 220 E C 2.208 178.749 176.600 -0.099 0.000 0.997 220 E CA 1.269 57.548 56.400 -0.202 0.000 0.801 220 E CB -0.089 29.577 29.700 -0.057 0.000 0.746 220 E HN 0.474 nan 8.360 nan 0.000 0.450 221 R N 0.287 120.745 120.500 -0.070 0.000 2.105 221 R HA -0.157 4.189 4.340 0.009 0.000 0.239 221 R C 2.484 178.722 176.300 -0.104 0.000 1.135 221 R CA 0.863 56.929 56.100 -0.057 0.000 0.967 221 R CB -0.356 29.916 30.300 -0.047 0.000 0.861 221 R HN 0.141 nan 8.270 nan 0.000 0.442 222 L N 0.657 121.793 121.223 -0.146 0.000 2.005 222 L HA -0.067 4.278 4.340 0.009 0.000 0.207 222 L C 2.346 179.164 176.870 -0.086 0.000 1.072 222 L CA 1.930 56.642 54.840 -0.213 0.000 0.744 222 L CB -0.620 41.307 42.059 -0.221 0.000 0.895 222 L HN 0.105 nan 8.230 nan 0.000 0.433 223 A N -0.585 122.242 122.820 0.011 0.000 1.908 223 A HA -0.289 4.037 4.320 0.009 0.000 0.218 223 A C 2.335 180.215 177.584 0.493 0.000 1.181 223 A CA 2.228 54.436 52.037 0.285 0.000 0.627 223 A CB -0.610 18.452 19.000 0.103 0.000 0.818 223 A HN 0.460 nan 8.150 nan 0.000 0.445 224 K N -0.686 119.898 120.400 0.306 0.000 2.057 224 K HA -0.058 4.267 4.320 0.009 0.000 0.207 224 K C 2.030 178.681 176.600 0.086 0.000 1.049 224 K CA 1.252 57.711 56.287 0.286 0.000 0.931 224 K CB -0.546 32.058 32.500 0.173 0.000 0.714 224 K HN 0.465 nan 8.250 nan 0.000 0.440 225 G N -0.676 108.080 108.800 -0.074 0.000 2.422 225 G HA2 -0.208 3.757 3.960 0.009 0.000 0.218 225 G HA3 -0.208 3.757 3.960 0.009 0.000 0.218 225 G C 1.292 175.997 174.900 -0.325 0.000 1.140 225 G CA 0.524 45.470 45.100 -0.256 0.000 0.775 225 G HN 0.234 nan 8.290 nan 0.000 0.545 226 F N -1.057 118.777 119.950 -0.194 0.000 2.416 226 F HA 0.332 4.864 4.527 0.009 0.000 0.296 226 F C 0.428 175.843 175.800 -0.641 0.000 1.099 226 F CA -0.042 57.705 58.000 -0.422 0.000 1.427 226 F CB 0.395 39.082 39.000 -0.522 0.000 1.079 226 F HN -0.038 nan 8.300 nan 0.000 0.536 227 F N 0.164 120.153 119.950 0.064 0.000 2.531 227 F HA 0.322 4.856 4.527 0.011 0.000 0.333 227 F C -2.076 173.608 175.800 -0.193 0.000 1.292 227 F CA -2.086 55.842 58.000 -0.121 0.000 1.184 227 F CB 0.315 39.122 39.000 -0.321 0.000 1.426 227 F HN -0.204 nan 8.300 nan 0.000 0.559 228 P HA -0.033 nan 4.420 nan 0.000 0.222 228 P C 1.894 179.177 177.300 -0.029 0.000 1.153 228 P CA 0.970 64.060 63.100 -0.017 0.000 0.798 228 P CB 0.341 32.024 31.700 -0.029 0.000 0.796 229 G N -0.313 108.469 108.800 -0.029 0.000 2.421 229 G HA2 -0.225 3.741 3.960 0.009 0.000 0.216 229 G HA3 -0.225 3.741 3.960 0.009 0.000 0.216 229 G C 1.729 176.591 174.900 -0.064 0.000 1.171 229 G CA 0.815 45.900 45.100 -0.025 0.000 0.775 229 G HN 0.183 nan 8.290 nan 0.000 0.543 230 S N 0.929 116.526 115.700 -0.172 0.000 2.382 230 S HA -0.011 4.465 4.470 0.009 0.000 0.228 230 S C 2.779 177.206 174.600 -0.289 0.000 1.027 230 S CA 1.176 59.160 58.200 -0.359 0.000 0.991 230 S CB -0.345 62.321 63.200 -0.890 0.000 0.823 230 S HN 0.583 nan 8.310 nan 0.000 0.469 231 A N 1.744 124.428 122.820 -0.226 0.000 1.902 231 A HA -0.222 4.104 4.320 0.009 0.000 0.217 231 A C 2.077 179.715 177.584 0.090 0.000 1.181 231 A CA 1.821 53.914 52.037 0.093 0.000 0.623 231 A CB -0.699 18.382 19.000 0.136 0.000 0.818 231 A HN 0.689 nan 8.150 nan 0.000 0.443 232 Q N -1.175 118.648 119.800 0.037 0.000 2.297 232 Q HA 0.084 4.429 4.340 0.009 0.000 0.204 232 Q C 1.698 177.731 176.000 0.055 0.000 0.962 232 Q CA 1.671 57.501 55.803 0.044 0.000 0.879 232 Q CB -0.330 28.424 28.738 0.026 0.000 0.947 232 Q HN 0.386 nan 8.270 nan 0.000 0.462 233 S N -0.933 114.802 115.700 0.058 0.000 2.486 233 S HA 0.156 4.632 4.470 0.009 0.000 0.220 233 S C 0.085 174.760 174.600 0.124 0.000 1.011 233 S CA 0.042 58.290 58.200 0.079 0.000 0.921 233 S CB 0.389 63.632 63.200 0.071 0.000 0.785 233 S HN 0.538 nan 8.310 nan 0.000 0.517 234 C N 1.261 120.654 119.300 0.155 0.000 2.782 234 C HA 0.391 4.856 4.460 0.009 0.000 0.328 234 C C 0.981 176.080 174.990 0.182 0.000 1.145 234 C CA -0.716 58.414 59.018 0.187 0.000 1.358 234 C CB 1.117 29.009 27.740 0.253 0.000 1.841 234 C HN 0.479 nan 8.230 nan 0.000 0.477 235 E N 2.486 122.768 120.200 0.135 0.000 2.268 235 E HA 0.015 4.371 4.350 0.009 0.000 0.195 235 E C 0.891 177.547 176.600 0.092 0.000 0.995 235 E CA 0.998 57.465 56.400 0.112 0.000 0.836 235 E CB 0.223 29.974 29.700 0.086 0.000 0.763 235 E HN 0.671 nan 8.360 nan 0.000 0.491 236 A N 0.649 123.511 122.820 0.070 0.000 3.308 236 A HA 0.219 4.544 4.320 0.009 0.000 0.275 236 A C 0.505 177.992 177.584 -0.160 0.000 0.950 236 A CA -0.578 51.448 52.037 -0.018 0.000 0.987 236 A CB -0.767 18.255 19.000 0.037 0.000 1.146 236 A HN 0.311 nan 8.150 nan 0.000 0.488 237 F N -0.708 119.108 119.950 -0.223 0.000 2.269 237 F HA -0.055 4.477 4.527 0.008 0.000 0.301 237 F C 1.178 176.695 175.800 -0.473 0.000 1.082 237 F CA 1.145 58.798 58.000 -0.577 0.000 1.360 237 F CB -0.603 38.199 39.000 -0.331 0.000 1.041 237 F HN 0.274 nan 8.300 nan 0.000 0.512 238 L N 0.559 121.336 121.223 -0.743 0.000 2.265 238 L HA -0.121 4.224 4.340 0.009 0.000 0.215 238 L C 2.538 179.380 176.870 -0.046 0.000 1.117 238 L CA 1.032 55.671 54.840 -0.335 0.000 0.782 238 L CB -0.674 41.242 42.059 -0.240 0.000 0.914 238 L HN 0.178 nan 8.230 nan 0.000 0.441 239 R N -0.710 119.751 120.500 -0.065 0.000 2.237 239 R HA -0.120 4.225 4.340 0.009 0.000 0.219 239 R C 1.766 178.149 176.300 0.139 0.000 1.080 239 R CA 0.838 56.976 56.100 0.064 0.000 0.995 239 R CB -0.440 29.909 30.300 0.082 0.000 0.875 239 R HN 0.609 nan 8.270 nan 0.000 0.462 240 H N 0.771 119.889 119.070 0.080 0.000 2.521 240 H HA 0.042 4.603 4.556 0.009 0.000 0.286 240 H C 0.233 175.580 175.328 0.031 0.000 1.034 240 H CA 0.060 56.143 56.048 0.059 0.000 1.278 240 H CB 0.108 29.909 29.762 0.065 0.000 1.386 240 H HN -0.007 nan 8.280 nan 0.000 0.567 241 K N -0.536 119.948 120.400 0.140 0.000 3.096 241 K HA -0.226 4.099 4.320 0.009 0.000 0.266 241 K C 0.141 176.783 176.600 0.070 0.000 1.043 241 K CA 0.639 56.974 56.287 0.079 0.000 0.758 241 K CB -1.182 31.312 32.500 -0.010 0.000 1.260 241 K HN 0.442 nan 8.250 nan 0.000 0.481 242 M N -0.652 118.987 119.600 0.065 0.000 2.313 242 M HA 0.018 4.503 4.480 0.009 0.000 0.273 242 M C -0.069 176.228 176.300 -0.006 0.000 1.049 242 M CA 0.374 55.665 55.300 -0.016 0.000 1.004 242 M CB 1.077 33.617 32.600 -0.102 0.000 1.461 242 M HN -0.009 nan 8.290 nan 0.000 0.514 243 T N 2.586 117.179 114.554 0.065 0.000 2.756 243 T HA 0.592 4.948 4.350 0.009 0.000 0.290 243 T C -0.393 174.481 174.700 0.289 0.000 0.985 243 T CA -0.297 61.859 62.100 0.094 0.000 0.955 243 T CB 1.045 69.933 68.868 0.035 0.000 0.930 243 T HN 0.103 nan 8.240 nan 0.000 0.451 244 L N 4.481 125.916 121.223 0.354 0.000 2.322 244 L HA 0.677 5.022 4.340 0.009 0.000 0.281 244 L C -0.471 176.765 176.870 0.610 0.000 1.014 244 L CA -0.906 54.241 54.840 0.512 0.000 0.815 244 L CB 1.442 43.770 42.059 0.448 0.000 1.247 244 L HN 0.525 nan 8.230 nan 0.000 0.421 245 I N 1.984 122.956 120.570 0.670 0.000 2.500 245 I HA 0.193 4.369 4.170 0.009 0.000 0.286 245 I C 0.205 176.310 176.117 -0.020 0.000 1.063 245 I CA -0.379 61.086 61.300 0.275 0.000 1.062 245 I CB 2.333 40.343 38.000 0.017 0.000 1.223 245 I HN 0.673 nan 8.210 nan 0.000 0.435 246 S N 6.960 122.315 115.700 -0.576 0.000 2.579 246 S HA 0.297 4.772 4.470 0.009 0.000 0.275 246 S C -1.502 172.557 174.600 -0.902 0.000 1.345 246 S CA -0.821 56.496 58.200 -1.472 0.000 1.031 246 S CB 0.834 63.195 63.200 -1.398 0.000 0.892 246 S HN 0.498 nan 8.310 nan 0.000 0.529 247 P HA -0.090 nan 4.420 nan 0.000 0.220 247 P C 1.547 178.590 177.300 -0.428 0.000 1.148 247 P CA 0.866 63.465 63.100 -0.836 0.000 0.803 247 P CB -0.069 31.342 31.700 -0.482 0.000 0.782 248 L N -1.089 119.934 121.223 -0.333 0.000 2.083 248 L HA -0.117 4.228 4.340 0.009 0.000 0.209 248 L C 2.962 179.742 176.870 -0.151 0.000 1.083 248 L CA 1.551 56.293 54.840 -0.163 0.000 0.752 248 L CB -0.713 41.260 42.059 -0.142 0.000 0.899 248 L HN -0.043 nan 8.230 nan 0.000 0.433 249 M N -0.647 118.824 119.600 -0.216 0.000 2.200 249 M HA -0.168 4.318 4.480 0.009 0.000 0.265 249 M C 2.133 178.437 176.300 0.008 0.000 1.066 249 M CA 1.618 56.872 55.300 -0.077 0.000 1.127 249 M CB 0.031 32.552 32.600 -0.132 0.000 1.379 249 M HN 0.156 nan 8.290 nan 0.000 0.420 250 L N 0.318 121.428 121.223 -0.188 0.000 2.046 250 L HA -0.217 4.129 4.340 0.009 0.000 0.208 250 L C 2.640 179.530 176.870 0.033 0.000 1.077 250 L CA 1.515 56.255 54.840 -0.167 0.000 0.747 250 L CB -0.885 40.869 42.059 -0.507 0.000 0.896 250 L HN 0.396 nan 8.230 nan 0.000 0.432 251 K N 0.842 121.292 120.400 0.083 0.000 2.057 251 K HA -0.230 4.096 4.320 0.009 0.000 0.206 251 K C 2.259 178.876 176.600 0.028 0.000 1.050 251 K CA 1.392 57.774 56.287 0.159 0.000 0.935 251 K CB 0.028 32.643 32.500 0.192 0.000 0.715 251 K HN 0.098 nan 8.250 nan 0.000 0.439 252 K N -0.310 120.061 120.400 -0.048 0.000 2.063 252 K HA -0.179 4.146 4.320 0.009 0.000 0.208 252 K C 1.215 177.618 176.600 -0.328 0.000 1.048 252 K CA 1.612 57.773 56.287 -0.211 0.000 0.928 252 K CB -0.083 32.235 32.500 -0.305 0.000 0.713 252 K HN 0.227 nan 8.250 nan 0.000 0.442 253 Y N -0.422 119.869 120.300 -0.015 0.000 2.461 253 Y HA 0.200 4.756 4.550 0.009 0.000 0.277 253 Y C 1.093 176.974 175.900 -0.032 0.000 1.182 253 Y CA 0.310 58.396 58.100 -0.022 0.000 1.276 253 Y CB 0.963 39.414 38.460 -0.016 0.000 1.087 253 Y HN 0.343 nan 8.280 nan 0.000 0.519 254 G N 1.137 109.974 108.800 0.061 0.000 2.160 254 G HA2 -0.310 3.655 3.960 0.009 0.000 0.244 254 G HA3 -0.310 3.655 3.960 0.009 0.000 0.244 254 G C -0.156 174.750 174.900 0.010 0.000 1.022 254 G CA -0.100 45.016 45.100 0.026 0.000 0.741 254 G HN 0.324 nan 8.290 nan 0.000 0.508 255 I N 1.709 122.303 120.570 0.040 0.000 2.312 255 I HA 0.313 4.489 4.170 0.009 0.000 0.291 255 I C -1.845 174.332 176.117 0.101 0.000 1.031 255 I CA -2.308 58.993 61.300 0.002 0.000 1.293 255 I CB 1.345 39.311 38.000 -0.057 0.000 1.403 255 I HN -0.124 nan 8.210 nan 0.000 0.484 256 P HA 0.234 nan 4.420 nan 0.000 0.271 256 P C -0.991 176.442 177.300 0.221 0.000 1.216 256 P CA 0.044 63.143 63.100 -0.002 0.000 0.771 256 P CB 0.349 31.897 31.700 -0.253 0.000 0.864 257 F N -0.053 119.940 119.950 0.071 0.000 2.741 257 F HA 0.791 5.323 4.527 0.009 0.000 0.313 257 F C -1.485 174.434 175.800 0.197 0.000 1.153 257 F CA -1.010 57.096 58.000 0.177 0.000 0.931 257 F CB 1.415 40.557 39.000 0.236 0.000 1.335 257 F HN 0.109 nan 8.300 nan 0.000 0.460 258 D N 0.156 120.728 120.400 0.287 0.000 2.592 258 D HA 0.554 5.200 4.640 0.009 0.000 0.263 258 D C -1.851 174.700 176.300 0.418 0.000 1.132 258 D CA -0.525 53.565 54.000 0.150 0.000 0.996 258 D CB 2.632 43.495 40.800 0.106 0.000 1.442 258 D HN 0.841 nan 8.370 nan 0.000 0.486 259 K N -0.542 120.029 120.400 0.285 0.000 2.502 259 K HA 0.767 5.092 4.320 0.009 0.000 0.257 259 K C -1.770 174.915 176.600 0.141 0.000 0.938 259 K CA -0.947 55.485 56.287 0.241 0.000 0.819 259 K CB 2.497 35.156 32.500 0.266 0.000 1.333 259 K HN 0.165 nan 8.250 nan 0.000 0.434 260 V N 0.822 120.797 119.914 0.102 0.000 3.048 260 V HA 0.449 4.574 4.120 0.009 0.000 0.303 260 V C -1.632 174.527 176.094 0.107 0.000 1.214 260 V CA -0.262 62.094 62.300 0.094 0.000 0.984 260 V CB 2.730 34.578 31.823 0.042 0.000 1.054 260 V HN 0.980 nan 8.190 nan 0.000 0.430 261 T N 5.241 119.872 114.554 0.129 0.000 2.771 261 T HA 0.406 4.761 4.350 0.009 0.000 0.281 261 T C -0.638 174.109 174.700 0.078 0.000 0.982 261 T CA -0.115 62.052 62.100 0.113 0.000 0.978 261 T CB 1.211 70.240 68.868 0.269 0.000 0.930 261 T HN 0.777 nan 8.240 nan 0.000 0.447 262 Q N 3.272 123.110 119.800 0.064 0.000 2.257 262 Q HA 0.257 4.602 4.340 0.009 0.000 0.255 262 Q C -0.538 175.432 176.000 -0.050 0.000 0.920 262 Q CA -0.553 55.258 55.803 0.012 0.000 0.927 262 Q CB 0.791 29.583 28.738 0.090 0.000 1.229 262 Q HN 0.555 nan 8.270 nan 0.000 0.433 263 E N 1.654 121.821 120.200 -0.056 0.000 2.232 263 E HA 0.430 4.785 4.350 0.009 0.000 0.265 263 E C -0.751 175.767 176.600 -0.137 0.000 1.001 263 E CA -0.775 55.584 56.400 -0.068 0.000 0.870 263 E CB 1.303 30.999 29.700 -0.006 0.000 1.175 263 E HN 0.772 nan 8.360 nan 0.000 0.407 264 A N 0.241 122.981 122.820 -0.133 0.000 2.566 264 A HA 0.350 4.676 4.320 0.009 0.000 0.245 264 A C 1.141 178.613 177.584 -0.187 0.000 1.056 264 A CA 1.100 53.022 52.037 -0.192 0.000 0.757 264 A CB -0.762 18.182 19.000 -0.094 0.000 0.979 264 A HN 0.824 nan 8.150 nan 0.000 0.508 265 G N 1.875 110.458 108.800 -0.363 0.000 2.176 265 G HA2 -0.161 3.804 3.960 0.009 0.000 0.232 265 G HA3 -0.161 3.804 3.960 0.009 0.000 0.232 265 G C -0.162 174.656 174.900 -0.137 0.000 0.986 265 G CA 0.374 45.359 45.100 -0.192 0.000 0.643 265 G HN 0.881 nan 8.290 nan 0.000 0.522 266 E N -0.687 119.325 120.200 -0.312 0.000 2.227 266 E HA 0.659 5.014 4.350 0.009 0.000 0.268 266 E C -0.763 175.736 176.600 -0.169 0.000 0.907 266 E CA -0.960 55.354 56.400 -0.143 0.000 0.786 266 E CB 1.355 31.005 29.700 -0.084 0.000 1.191 266 E HN 0.127 nan 8.360 nan 0.000 0.411 267 F N 1.927 121.975 119.950 0.163 0.000 2.394 267 F HA 0.338 4.870 4.527 0.007 0.000 0.340 267 F C 0.333 176.159 175.800 0.044 0.000 1.105 267 F CA -0.624 57.502 58.000 0.210 0.000 1.124 267 F CB 0.777 39.980 39.000 0.338 0.000 1.145 267 F HN 0.124 nan 8.300 nan 0.000 0.505 268 M N 4.683 124.364 119.600 0.135 0.000 2.436 268 M HA 0.463 4.949 4.480 0.009 0.000 0.331 268 M C -0.829 175.436 176.300 -0.058 0.000 1.135 268 M CA -0.701 54.493 55.300 -0.178 0.000 0.987 268 M CB 1.931 34.048 32.600 -0.805 0.000 1.687 268 M HN 0.293 nan 8.290 nan 0.000 0.445 269 I N 2.141 122.651 120.570 -0.101 0.000 2.465 269 I HA 0.404 4.580 4.170 0.009 0.000 0.291 269 I C 0.363 176.274 176.117 -0.343 0.000 1.014 269 I CA -0.410 60.810 61.300 -0.134 0.000 1.093 269 I CB 1.878 39.790 38.000 -0.147 0.000 1.267 269 I HN 0.695 nan 8.210 nan 0.000 0.431 270 T N 3.321 117.650 114.554 -0.375 0.000 2.895 270 T HA 0.741 5.097 4.350 0.009 0.000 0.283 270 T C -0.659 173.734 174.700 -0.511 0.000 1.014 270 T CA -0.341 61.534 62.100 -0.375 0.000 1.037 270 T CB 1.251 69.840 68.868 -0.465 0.000 1.006 270 T HN 0.142 nan 8.240 nan 0.000 0.468 271 F N 1.683 121.503 119.950 -0.217 0.000 2.523 271 F HA 0.563 5.097 4.527 0.011 0.000 0.329 271 F C -2.191 173.280 175.800 -0.548 0.000 1.061 271 F CA -2.791 54.932 58.000 -0.461 0.000 0.967 271 F CB 1.266 40.123 39.000 -0.237 0.000 1.218 271 F HN 0.377 nan 8.300 nan 0.000 0.480 272 P HA -0.095 nan 4.420 nan 0.000 0.261 272 P C -0.511 176.582 177.300 -0.346 0.000 1.183 272 P CA 0.802 63.526 63.100 -0.626 0.000 0.761 272 P CB -0.124 30.877 31.700 -1.164 0.000 0.785 273 Y N 1.551 121.702 120.300 -0.248 0.000 4.490 273 Y HA -0.224 4.331 4.550 0.008 0.000 0.233 273 Y C 0.567 176.399 175.900 -0.112 0.000 1.101 273 Y CA 1.219 59.244 58.100 -0.125 0.000 2.010 273 Y CB -1.682 36.849 38.460 0.117 0.000 1.622 273 Y HN 0.486 nan 8.280 nan 0.000 0.675 274 G N 1.190 109.922 108.800 -0.113 0.000 2.350 274 G HA2 0.369 4.335 3.960 0.009 0.000 0.306 274 G HA3 0.369 4.335 3.960 0.009 0.000 0.306 274 G C -0.752 174.188 174.900 0.066 0.000 1.094 274 G CA -0.377 44.732 45.100 0.014 0.000 0.953 274 G HN 0.324 nan 8.290 nan 0.000 0.420 275 Y N 3.620 123.976 120.300 0.094 0.000 2.442 275 Y HA 0.246 4.802 4.550 0.009 0.000 0.330 275 Y C 1.284 177.491 175.900 0.511 0.000 1.129 275 Y CA 0.318 58.535 58.100 0.195 0.000 1.365 275 Y CB 0.653 39.186 38.460 0.122 0.000 1.233 275 Y HN 0.660 nan 8.280 nan 0.000 0.529 276 H N 0.959 120.272 119.070 0.406 0.000 3.016 276 H HA 0.927 5.487 4.556 0.008 0.000 0.362 276 H C -1.544 173.652 175.328 -0.220 0.000 1.233 276 H CA -1.381 54.790 56.048 0.204 0.000 1.124 276 H CB 1.330 31.312 29.762 0.367 0.000 1.850 276 H HN 0.662 nan 8.280 nan 0.000 0.549 277 A N -0.014 122.469 122.820 -0.562 0.000 2.581 277 A HA 0.883 5.209 4.320 0.009 0.000 0.290 277 A C -0.390 176.493 177.584 -1.170 0.000 1.119 277 A CA -0.260 51.181 52.037 -0.993 0.000 0.670 277 A CB 1.637 19.622 19.000 -1.693 0.000 1.280 277 A HN 1.553 nan 8.150 nan 0.000 0.425 278 G N -1.636 106.167 108.800 -1.663 0.000 2.333 278 G HA2 0.664 4.629 3.960 0.009 0.000 0.288 278 G HA3 0.664 4.629 3.960 0.009 0.000 0.288 278 G C -1.281 172.917 174.900 -1.170 0.000 1.286 278 G CA 0.219 44.506 45.100 -1.355 0.000 0.865 278 G HN 2.209 nan 8.290 nan 0.000 0.506 279 F N -1.315 118.103 119.950 -0.886 0.000 2.668 279 F HA 0.755 5.287 4.527 0.008 0.000 0.309 279 F C -1.039 174.537 175.800 -0.372 0.000 1.117 279 F CA -1.603 55.965 58.000 -0.720 0.000 0.951 279 F CB 1.178 39.406 39.000 -1.287 0.000 1.323 279 F HN 0.387 nan 8.300 nan 0.000 0.451 280 N N 1.006 119.660 118.700 -0.075 0.000 2.479 280 N HA 0.169 4.914 4.740 0.009 0.000 0.285 280 N C 0.234 175.959 175.510 0.358 0.000 1.075 280 N CA -0.391 52.686 53.050 0.045 0.000 0.967 280 N CB 1.004 39.490 38.487 -0.003 0.000 1.137 280 N HN 0.744 nan 8.380 nan 0.000 0.472 281 H N 0.547 119.687 119.070 0.115 0.000 2.428 281 H HA 0.164 4.725 4.556 0.009 0.000 0.296 281 H C 1.368 176.909 175.328 0.355 0.000 1.062 281 H CA 0.898 57.095 56.048 0.249 0.000 1.350 281 H CB 0.236 29.998 29.762 -0.000 0.000 1.403 281 H HN 0.764 nan 8.280 nan 0.000 0.533 282 G N -1.554 107.491 108.800 0.409 0.000 2.428 282 G HA2 0.174 4.139 3.960 0.009 0.000 0.305 282 G HA3 0.174 4.139 3.960 0.009 0.000 0.305 282 G C -1.494 173.620 174.900 0.357 0.000 1.260 282 G CA -0.830 44.504 45.100 0.390 0.000 0.853 282 G HN 0.083 nan 8.290 nan 0.000 0.480 283 F N 2.968 123.068 119.950 0.250 0.000 2.541 283 F HA 0.503 5.033 4.527 0.005 0.000 0.378 283 F C 0.279 176.238 175.800 0.266 0.000 1.068 283 F CA -0.456 57.719 58.000 0.293 0.000 1.199 283 F CB -0.006 39.166 39.000 0.287 0.000 1.091 283 F HN 0.790 nan 8.300 nan 0.000 0.555 284 N N 4.528 122.935 118.700 -0.488 0.000 3.106 284 N HA 0.418 5.164 4.740 0.009 0.000 0.253 284 N C -2.030 172.969 175.510 -0.852 0.000 1.506 284 N CA -0.886 51.757 53.050 -0.677 0.000 0.876 284 N CB 1.364 39.637 38.487 -0.357 0.000 1.452 284 N HN 0.657 nan 8.380 nan 0.000 0.542 285 C N 0.366 118.954 119.300 -1.188 0.000 2.551 285 C HA 0.941 5.407 4.460 0.009 0.000 0.332 285 C C -0.922 173.634 174.990 -0.724 0.000 1.139 285 C CA 0.001 58.314 59.018 -1.175 0.000 1.328 285 C CB -0.122 26.591 27.740 -1.712 0.000 1.903 285 C HN 0.969 nan 8.230 nan 0.000 0.459 286 A N 4.302 126.869 122.820 -0.420 0.000 2.374 286 A HA 0.853 5.178 4.320 0.009 0.000 0.317 286 A C -1.050 176.570 177.584 0.060 0.000 1.094 286 A CA -0.409 51.532 52.037 -0.159 0.000 0.765 286 A CB 1.260 20.183 19.000 -0.128 0.000 1.268 286 A HN 0.909 nan 8.150 nan 0.000 0.438 287 E N 0.654 120.980 120.200 0.210 0.000 2.210 287 E HA 0.655 5.010 4.350 0.009 0.000 0.266 287 E C -0.655 176.131 176.600 0.311 0.000 0.883 287 E CA -0.404 56.193 56.400 0.329 0.000 0.761 287 E CB 1.420 31.446 29.700 0.543 0.000 1.156 287 E HN 0.802 nan 8.360 nan 0.000 0.412 288 S N 2.303 118.194 115.700 0.318 0.000 2.651 288 S HA 0.783 5.258 4.470 0.009 0.000 0.279 288 S C -0.598 174.113 174.600 0.184 0.000 1.148 288 S CA -0.737 57.614 58.200 0.253 0.000 0.837 288 S CB 2.117 65.446 63.200 0.216 0.000 1.138 288 S HN 0.486 nan 8.310 nan 0.000 0.478 289 T N -0.136 114.490 114.554 0.120 0.000 2.677 289 T HA 0.488 4.843 4.350 0.009 0.000 0.305 289 T C -1.766 172.967 174.700 0.055 0.000 1.569 289 T CA -0.687 61.432 62.100 0.031 0.000 0.984 289 T CB 1.083 69.931 68.868 -0.033 0.000 1.629 289 T HN 0.801 nan 8.240 nan 0.000 0.494 290 N N -0.240 118.455 118.700 -0.008 0.000 2.485 290 N HA 0.870 5.615 4.740 0.009 0.000 0.280 290 N C -1.096 174.425 175.510 0.018 0.000 1.205 290 N CA -0.602 52.416 53.050 -0.053 0.000 0.959 290 N CB 1.170 39.571 38.487 -0.143 0.000 1.206 290 N HN 0.570 nan 8.380 nan 0.000 0.545 291 F N -2.151 117.669 119.950 -0.217 0.000 2.773 291 F HA 0.851 5.381 4.527 0.007 0.000 0.314 291 F C -1.783 173.808 175.800 -0.349 0.000 1.160 291 F CA -1.249 56.587 58.000 -0.273 0.000 0.920 291 F CB 0.775 39.632 39.000 -0.238 0.000 1.323 291 F HN 0.480 nan 8.300 nan 0.000 0.457 292 A N 0.605 123.279 122.820 -0.242 0.000 2.515 292 A HA 0.936 5.262 4.320 0.009 0.000 0.296 292 A C -0.639 176.868 177.584 -0.127 0.000 1.094 292 A CA -0.184 51.638 52.037 -0.359 0.000 0.718 292 A CB 1.557 20.175 19.000 -0.637 0.000 1.307 292 A HN 1.523 nan 8.150 nan 0.000 0.408 293 T N -2.050 112.504 114.554 0.001 0.000 2.742 293 T HA 0.495 4.851 4.350 0.009 0.000 0.282 293 T C 0.752 175.483 174.700 0.051 0.000 1.025 293 T CA -0.695 61.391 62.100 -0.024 0.000 1.020 293 T CB 1.161 69.980 68.868 -0.081 0.000 1.317 293 T HN 0.517 nan 8.240 nan 0.000 0.538 294 R N -0.302 120.158 120.500 -0.067 0.000 2.115 294 R HA 0.024 4.370 4.340 0.009 0.000 0.230 294 R C 2.587 178.884 176.300 -0.004 0.000 1.111 294 R CA 1.035 57.058 56.100 -0.129 0.000 0.976 294 R CB -0.278 29.941 30.300 -0.134 0.000 0.870 294 R HN 0.593 nan 8.270 nan 0.000 0.445 295 R N 0.002 120.549 120.500 0.078 0.000 2.152 295 R HA -0.191 4.154 4.340 0.009 0.000 0.232 295 R C 1.931 178.364 176.300 0.222 0.000 1.117 295 R CA 1.432 57.605 56.100 0.121 0.000 0.981 295 R CB -0.231 30.143 30.300 0.123 0.000 0.870 295 R HN 0.321 nan 8.270 nan 0.000 0.451 296 W N 1.042 122.398 121.300 0.094 0.000 2.402 296 W HA -0.113 4.555 4.660 0.013 0.000 0.286 296 W C 1.329 177.869 176.519 0.035 0.000 1.221 296 W CA 1.065 58.448 57.345 0.063 0.000 1.257 296 W CB -0.212 29.253 29.460 0.008 0.000 1.120 296 W HN -0.007 nan 8.180 nan 0.000 0.551 297 I N 0.942 121.238 120.570 -0.456 0.000 2.145 297 I HA -0.380 3.796 4.170 0.009 0.000 0.244 297 I C 2.403 178.097 176.117 -0.704 0.000 1.075 297 I CA 2.153 62.955 61.300 -0.829 0.000 1.332 297 I CB -0.796 36.993 38.000 -0.352 0.000 1.033 297 I HN -0.013 nan 8.210 nan 0.000 0.410 298 E N 0.374 120.325 120.200 -0.414 0.000 2.118 298 E HA -0.231 4.124 4.350 0.009 0.000 0.195 298 E C 2.017 178.350 176.600 -0.445 0.000 0.992 298 E CA 1.673 57.845 56.400 -0.380 0.000 0.804 298 E CB -0.294 29.204 29.700 -0.336 0.000 0.741 298 E HN 0.506 nan 8.360 nan 0.000 0.458 299 Y N -0.571 119.460 120.300 -0.448 0.000 2.181 299 Y HA -0.075 4.481 4.550 0.010 0.000 0.288 299 Y C 2.387 178.033 175.900 -0.423 0.000 1.146 299 Y CA 1.337 59.221 58.100 -0.360 0.000 1.164 299 Y CB -0.859 37.466 38.460 -0.226 0.000 0.982 299 Y HN 0.182 nan 8.280 nan 0.000 0.515 300 G N 0.146 108.498 108.800 -0.746 0.000 2.476 300 G HA2 -0.285 3.680 3.960 0.009 0.000 0.218 300 G HA3 -0.285 3.680 3.960 0.009 0.000 0.218 300 G C 1.644 176.387 174.900 -0.261 0.000 1.164 300 G CA 1.158 45.879 45.100 -0.632 0.000 0.768 300 G HN 0.321 nan 8.290 nan 0.000 0.560 301 K N -0.108 120.119 120.400 -0.288 0.000 2.283 301 K HA -0.009 4.316 4.320 0.009 0.000 0.202 301 K C 2.254 178.862 176.600 0.014 0.000 1.048 301 K CA 0.914 57.178 56.287 -0.039 0.000 0.948 301 K CB 0.034 32.505 32.500 -0.048 0.000 0.742 301 K HN 0.400 nan 8.250 nan 0.000 0.458 302 Q N -0.346 119.407 119.800 -0.078 0.000 2.217 302 Q HA 0.205 4.550 4.340 0.009 0.000 0.217 302 Q C -0.260 175.714 176.000 -0.043 0.000 0.844 302 Q CA -0.360 55.400 55.803 -0.072 0.000 0.957 302 Q CB 1.208 29.849 28.738 -0.161 0.000 1.127 302 Q HN 0.124 nan 8.270 nan 0.000 0.503 303 A N 1.257 124.078 122.820 0.001 0.000 2.520 303 A HA 0.223 4.548 4.320 0.009 0.000 0.245 303 A C 0.210 177.834 177.584 0.066 0.000 1.072 303 A CA -0.012 52.061 52.037 0.060 0.000 0.761 303 A CB 0.274 19.345 19.000 0.119 0.000 1.004 303 A HN 0.085 nan 8.150 nan 0.000 0.499 304 V N 4.971 124.931 119.914 0.077 0.000 2.461 304 V HA 0.259 4.384 4.120 0.009 0.000 0.275 304 V C 0.438 176.591 176.094 0.097 0.000 1.047 304 V CA -0.097 62.251 62.300 0.079 0.000 0.955 304 V CB 0.610 32.480 31.823 0.078 0.000 0.988 304 V HN 0.716 nan 8.190 nan 0.000 0.471 305 L N 3.612 124.891 121.223 0.092 0.000 2.358 305 L HA 0.487 4.833 4.340 0.009 0.000 0.268 305 L C 0.421 177.352 176.870 0.102 0.000 1.032 305 L CA -0.529 54.372 54.840 0.102 0.000 0.805 305 L CB 1.657 43.779 42.059 0.104 0.000 1.253 305 L HN 0.733 nan 8.230 nan 0.000 0.452 306 C N 1.116 120.486 119.300 0.117 0.000 2.651 306 C HA 0.105 4.570 4.460 0.009 0.000 0.410 306 C C 1.679 176.751 174.990 0.137 0.000 1.372 306 C CA -0.087 59.017 59.018 0.145 0.000 1.707 306 C CB -0.308 27.552 27.740 0.201 0.000 2.501 306 C HN 0.910 nan 8.230 nan 0.000 0.598 307 S N 2.927 118.708 115.700 0.136 0.000 2.556 307 S HA -0.027 4.449 4.470 0.009 0.000 0.216 307 S C 1.219 175.886 174.600 0.112 0.000 0.970 307 S CA 0.520 58.786 58.200 0.110 0.000 0.912 307 S CB -0.573 62.682 63.200 0.092 0.000 0.790 307 S HN 1.130 nan 8.310 nan 0.000 0.504 308 C N 0.405 119.793 119.300 0.147 0.000 3.065 308 C HA 0.539 5.004 4.460 0.009 0.000 0.285 308 C C 0.923 175.961 174.990 0.080 0.000 1.257 308 C CA -0.832 58.258 59.018 0.120 0.000 1.691 308 C CB -0.865 26.967 27.740 0.154 0.000 2.089 308 C HN 0.363 nan 8.230 nan 0.000 0.630 309 R N 0.394 120.946 120.500 0.087 0.000 2.875 309 R HA 0.490 4.835 4.340 0.009 0.000 0.251 309 R C 0.926 177.259 176.300 0.056 0.000 1.123 309 R CA -0.498 55.631 56.100 0.048 0.000 1.064 309 R CB 1.350 31.667 30.300 0.027 0.000 1.205 309 R HN 0.018 nan 8.270 nan 0.000 0.503 310 K N -0.141 120.285 120.400 0.043 0.000 2.262 310 K HA 0.044 4.369 4.320 0.009 0.000 0.200 310 K C 0.515 177.144 176.600 0.049 0.000 1.058 310 K CA 0.881 57.194 56.287 0.044 0.000 0.974 310 K CB 0.012 32.532 32.500 0.034 0.000 0.910 310 K HN 0.552 nan 8.250 nan 0.000 0.484 311 D N 0.382 120.811 120.400 0.048 0.000 2.319 311 D HA 0.138 4.784 4.640 0.009 0.000 0.230 311 D C -0.032 176.308 176.300 0.066 0.000 1.094 311 D CA 0.182 54.214 54.000 0.054 0.000 0.856 311 D CB -0.136 40.694 40.800 0.049 0.000 0.915 311 D HN 0.103 nan 8.370 nan 0.000 0.517 312 M N 0.838 120.484 119.600 0.075 0.000 2.239 312 M HA 0.046 4.531 4.480 0.009 0.000 0.348 312 M C 0.161 176.514 176.300 0.088 0.000 1.239 312 M CA -0.348 55.006 55.300 0.091 0.000 1.114 312 M CB 0.616 33.281 32.600 0.107 0.000 1.641 312 M HN -0.262 nan 8.290 nan 0.000 0.453 313 V N 3.240 123.208 119.914 0.090 0.000 2.485 313 V HA 0.085 4.210 4.120 0.009 0.000 0.287 313 V C 0.479 176.634 176.094 0.102 0.000 1.022 313 V CA -0.004 62.347 62.300 0.086 0.000 1.067 313 V CB 0.424 32.292 31.823 0.075 0.000 0.967 313 V HN 0.730 nan 8.190 nan 0.000 0.479 314 K N 6.436 126.899 120.400 0.106 0.000 2.541 314 K HA 0.631 4.956 4.320 0.009 0.000 0.250 314 K C -1.094 175.592 176.600 0.143 0.000 0.950 314 K CA -0.457 55.905 56.287 0.125 0.000 0.805 314 K CB 1.521 34.089 32.500 0.112 0.000 1.166 314 K HN 0.615 nan 8.250 nan 0.000 0.430 315 I N 2.686 123.366 120.570 0.183 0.000 2.404 315 I HA 0.328 4.504 4.170 0.009 0.000 0.293 315 I C 0.518 176.795 176.117 0.268 0.000 0.992 315 I CA -0.722 60.717 61.300 0.232 0.000 1.149 315 I CB 2.076 40.242 38.000 0.277 0.000 1.315 315 I HN 0.665 nan 8.210 nan 0.000 0.446 316 S N 6.321 122.181 115.700 0.268 0.000 2.510 316 S HA 0.141 4.616 4.470 0.009 0.000 0.279 316 S C 1.101 175.932 174.600 0.386 0.000 1.284 316 S CA -0.495 57.881 58.200 0.293 0.000 1.059 316 S CB 0.534 63.879 63.200 0.241 0.000 0.901 316 S HN 0.530 nan 8.310 nan 0.000 0.491 317 M N 3.728 123.565 119.600 0.395 0.000 2.558 317 M HA 0.034 4.520 4.480 0.009 0.000 0.255 317 M C 1.423 177.844 176.300 0.201 0.000 1.113 317 M CA 0.557 56.052 55.300 0.324 0.000 1.097 317 M CB -1.605 31.077 32.600 0.137 0.000 1.426 317 M HN 0.779 nan 8.290 nan 0.000 0.488 318 D N 0.293 120.876 120.400 0.305 0.000 2.133 318 D HA -0.177 4.468 4.640 0.009 0.000 0.192 318 D C 1.989 178.358 176.300 0.116 0.000 1.001 318 D CA 1.372 55.557 54.000 0.308 0.000 0.844 318 D CB 0.277 41.329 40.800 0.419 0.000 0.944 318 D HN 0.122 nan 8.370 nan 0.000 0.447 319 V N -0.731 119.198 119.914 0.025 0.000 2.515 319 V HA -0.174 3.951 4.120 0.009 0.000 0.250 319 V C 1.651 177.618 176.094 -0.213 0.000 1.058 319 V CA 1.523 63.718 62.300 -0.174 0.000 1.064 319 V CB -0.517 31.134 31.823 -0.287 0.000 0.675 319 V HN 0.249 nan 8.190 nan 0.000 0.461 320 F N -0.612 119.393 119.950 0.091 0.000 2.163 320 F HA -0.048 4.483 4.527 0.007 0.000 0.297 320 F C 2.282 178.132 175.800 0.083 0.000 1.094 320 F CA 1.763 59.886 58.000 0.205 0.000 1.290 320 F CB -0.658 38.430 39.000 0.147 0.000 1.017 320 F HN 0.015 nan 8.300 nan 0.000 0.483 321 V N 0.038 119.964 119.914 0.020 0.000 2.323 321 V HA -0.230 3.895 4.120 0.009 0.000 0.244 321 V C 2.465 178.546 176.094 -0.022 0.000 1.041 321 V CA 1.694 63.920 62.300 -0.122 0.000 1.025 321 V CB -0.663 30.810 31.823 -0.583 0.000 0.656 321 V HN 0.210 nan 8.190 nan 0.000 0.451 322 R N 0.059 120.459 120.500 -0.166 0.000 2.094 322 R HA -0.216 4.129 4.340 0.009 0.000 0.239 322 R C 2.523 178.636 176.300 -0.311 0.000 1.137 322 R CA 2.080 57.883 56.100 -0.495 0.000 0.943 322 R CB -0.217 29.705 30.300 -0.630 0.000 0.850 322 R HN 0.404 nan 8.270 nan 0.000 0.433 323 K N -0.908 119.313 120.400 -0.298 0.000 2.007 323 K HA -0.086 4.239 4.320 0.009 0.000 0.206 323 K C 1.657 177.956 176.600 -0.502 0.000 1.047 323 K CA 1.432 57.426 56.287 -0.488 0.000 0.937 323 K CB 0.066 32.104 32.500 -0.770 0.000 0.718 323 K HN 0.132 nan 8.250 nan 0.000 0.438 324 F N 0.040 119.971 119.950 -0.032 0.000 2.731 324 F HA 0.171 4.703 4.527 0.008 0.000 0.298 324 F C 0.660 176.449 175.800 -0.019 0.000 1.106 324 F CA 0.012 58.010 58.000 -0.004 0.000 1.329 324 F CB 0.637 39.666 39.000 0.049 0.000 1.100 324 F HN -0.109 nan 8.300 nan 0.000 0.592 325 Q N 0.775 120.634 119.800 0.098 0.000 2.563 325 Q HA 0.158 4.503 4.340 0.009 0.000 0.367 325 Q C -1.937 174.091 176.000 0.047 0.000 0.845 325 Q CA -1.365 54.469 55.803 0.053 0.000 1.077 325 Q CB 0.785 29.533 28.738 0.017 0.000 1.409 325 Q HN 0.050 nan 8.270 nan 0.000 0.396 326 P HA -0.208 nan 4.420 nan 0.000 0.218 326 P C 0.381 177.724 177.300 0.072 0.000 1.148 326 P CA 1.405 64.516 63.100 0.018 0.000 0.822 326 P CB 0.444 32.121 31.700 -0.038 0.000 0.784 327 E N 0.083 120.315 120.200 0.053 0.000 2.204 327 E HA -0.110 4.245 4.350 0.009 0.000 0.194 327 E C 2.014 178.660 176.600 0.076 0.000 0.989 327 E CA 1.002 57.434 56.400 0.054 0.000 0.824 327 E CB -0.667 29.053 29.700 0.034 0.000 0.756 327 E HN 0.267 nan 8.360 nan 0.000 0.477 328 R N -1.147 119.409 120.500 0.093 0.000 2.334 328 R HA 0.139 4.485 4.340 0.009 0.000 0.212 328 R C 1.363 177.766 176.300 0.172 0.000 0.897 328 R CA -0.078 56.084 56.100 0.104 0.000 1.056 328 R CB -0.050 30.290 30.300 0.067 0.000 1.046 328 R HN 0.155 nan 8.270 nan 0.000 0.513 329 Y N 1.774 122.120 120.300 0.077 0.000 2.207 329 Y HA -0.261 4.294 4.550 0.009 0.000 0.287 329 Y C 2.071 178.097 175.900 0.210 0.000 1.156 329 Y CA 1.698 59.882 58.100 0.141 0.000 1.182 329 Y CB 0.117 38.621 38.460 0.074 0.000 0.979 329 Y HN -0.144 nan 8.280 nan 0.000 0.521 330 K N -0.295 120.170 120.400 0.107 0.000 2.057 330 K HA -0.148 4.178 4.320 0.009 0.000 0.206 330 K C 2.042 178.633 176.600 -0.015 0.000 1.050 330 K CA 1.358 57.654 56.287 0.015 0.000 0.935 330 K CB -0.294 32.249 32.500 0.071 0.000 0.715 330 K HN 0.355 nan 8.250 nan 0.000 0.439 331 L N -0.168 121.077 121.223 0.037 0.000 1.970 331 L HA -0.200 4.145 4.340 0.009 0.000 0.212 331 L C 2.262 179.151 176.870 0.032 0.000 1.071 331 L CA 1.932 56.790 54.840 0.031 0.000 0.751 331 L CB -0.534 41.557 42.059 0.053 0.000 0.889 331 L HN 0.407 nan 8.230 nan 0.000 0.432 332 W N 0.856 122.083 121.300 -0.121 0.000 2.317 332 W HA -0.274 4.391 4.660 0.008 0.000 0.318 332 W C 2.603 179.012 176.519 -0.182 0.000 1.227 332 W CA 1.869 59.133 57.345 -0.135 0.000 1.269 332 W CB -0.143 29.250 29.460 -0.113 0.000 1.155 332 W HN -0.067 nan 8.180 nan 0.000 0.484 333 K N -0.346 119.905 120.400 -0.248 0.000 2.113 333 K HA -0.210 4.115 4.320 0.009 0.000 0.208 333 K C 2.034 178.420 176.600 -0.357 0.000 1.047 333 K CA 1.635 57.651 56.287 -0.452 0.000 0.928 333 K CB -0.589 31.683 32.500 -0.381 0.000 0.716 333 K HN 0.250 nan 8.250 nan 0.000 0.446 334 A N -0.228 122.454 122.820 -0.231 0.000 2.206 334 A HA 0.119 4.445 4.320 0.009 0.000 0.211 334 A C 1.386 178.861 177.584 -0.182 0.000 1.158 334 A CA 1.124 53.061 52.037 -0.168 0.000 0.761 334 A CB -0.180 18.760 19.000 -0.100 0.000 0.801 334 A HN 0.472 nan 8.150 nan 0.000 0.473 335 G N -0.829 107.821 108.800 -0.251 0.000 2.157 335 G HA2 -0.228 3.737 3.960 0.009 0.000 0.248 335 G HA3 -0.228 3.737 3.960 0.009 0.000 0.248 335 G C 0.705 175.526 174.900 -0.131 0.000 0.979 335 G CA 0.521 45.487 45.100 -0.225 0.000 0.650 335 G HN 0.401 nan 8.290 nan 0.000 0.529 336 K N 0.482 120.827 120.400 -0.090 0.000 2.387 336 K HA 0.129 4.454 4.320 0.009 0.000 0.198 336 K C 0.204 176.796 176.600 -0.014 0.000 1.022 336 K CA -0.218 56.041 56.287 -0.046 0.000 1.128 336 K CB 0.481 32.960 32.500 -0.036 0.000 0.853 336 K HN 0.370 nan 8.250 nan 0.000 0.523 337 D N 3.026 123.433 120.400 0.011 0.000 2.359 337 D HA -0.024 4.622 4.640 0.009 0.000 0.250 337 D C 0.352 176.666 176.300 0.023 0.000 1.264 337 D CA -0.011 54.025 54.000 0.059 0.000 0.911 337 D CB 0.179 41.092 40.800 0.188 0.000 1.056 337 D HN 0.140 nan 8.370 nan 0.000 0.499 338 N N 2.175 120.874 118.700 -0.002 0.000 2.376 338 N HA -0.028 4.717 4.740 0.009 0.000 0.249 338 N C -0.459 175.028 175.510 -0.038 0.000 1.140 338 N CA -0.419 52.618 53.050 -0.022 0.000 0.870 338 N CB -0.034 38.438 38.487 -0.025 0.000 1.124 338 N HN 0.055 nan 8.380 nan 0.000 0.505 339 T N 0.938 115.468 114.554 -0.039 0.000 2.908 339 T HA 0.092 4.447 4.350 0.009 0.000 0.301 339 T C 0.279 174.914 174.700 -0.109 0.000 1.019 339 T CA 0.056 62.112 62.100 -0.072 0.000 1.152 339 T CB 1.320 70.141 68.868 -0.080 0.000 0.966 339 T HN 0.005 nan 8.240 nan 0.000 0.540 340 V N 5.184 125.024 119.914 -0.124 0.000 2.398 340 V HA 0.368 4.494 4.120 0.009 0.000 0.286 340 V C 0.433 176.391 176.094 -0.227 0.000 1.026 340 V CA -0.890 61.315 62.300 -0.158 0.000 0.868 340 V CB 1.366 33.119 31.823 -0.117 0.000 0.982 340 V HN 0.765 nan 8.190 nan 0.000 0.443 341 I N 3.796 124.163 120.570 -0.338 0.000 2.471 341 I HA 0.181 4.356 4.170 0.009 0.000 0.286 341 I C 0.064 175.876 176.117 -0.507 0.000 1.079 341 I CA 0.165 61.164 61.300 -0.502 0.000 1.398 341 I CB 0.646 38.159 38.000 -0.811 0.000 1.403 341 I HN 0.577 nan 8.210 nan 0.000 0.530 342 D N 5.884 126.067 120.400 -0.361 0.000 2.443 342 D HA 0.125 4.771 4.640 0.009 0.000 0.221 342 D C 0.998 177.201 176.300 -0.161 0.000 1.097 342 D CA -0.264 53.597 54.000 -0.232 0.000 0.865 342 D CB 0.541 41.275 40.800 -0.110 0.000 1.034 342 D HN 0.388 nan 8.370 nan 0.000 0.511 343 H N 1.919 121.021 119.070 0.054 0.000 2.561 343 H HA -0.051 4.511 4.556 0.009 0.000 0.278 343 H C 1.550 176.986 175.328 0.181 0.000 1.014 343 H CA 1.364 57.509 56.048 0.162 0.000 1.211 343 H CB -0.003 29.854 29.762 0.157 0.000 1.365 343 H HN 0.471 nan 8.280 nan 0.000 0.594 344 T N -1.944 112.731 114.554 0.201 0.000 3.037 344 T HA 0.146 4.501 4.350 0.009 0.000 0.251 344 T C 0.995 175.874 174.700 0.300 0.000 1.079 344 T CA -0.184 62.026 62.100 0.183 0.000 1.067 344 T CB -0.071 68.843 68.868 0.075 0.000 0.948 344 T HN -0.008 nan 8.240 nan 0.000 0.496 345 L N 3.134 124.459 121.223 0.171 0.000 2.417 345 L HA 0.451 4.796 4.340 0.009 0.000 0.268 345 L C -1.958 174.850 176.870 -0.102 0.000 1.158 345 L CA -2.302 52.580 54.840 0.070 0.000 0.819 345 L CB 0.280 42.339 42.059 0.001 0.000 1.112 345 L HN 0.068 nan 8.230 nan 0.000 0.458 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 346 P CB 0.000 31.632 31.700 -0.114 0.000 0.726