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 1qrq_1_D DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPY 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.879 176.870 0.015 0.000 1.165 36 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 36 L CB 0.000 42.064 42.059 0.009 0.000 0.961 37 Q N 3.741 123.543 119.800 0.003 0.000 2.357 37 Q HA 0.294 4.635 4.340 0.000 0.000 0.266 37 Q C 0.216 176.219 176.000 0.005 0.000 1.021 37 Q CA -0.381 55.438 55.803 0.026 0.000 0.784 37 Q CB 1.548 30.290 28.738 0.006 0.000 1.243 37 Q HN 0.781 nan 8.270 nan 0.000 0.465 38 F N 2.577 122.457 119.950 -0.117 0.000 2.102 38 F HA -0.142 4.385 4.527 0.000 0.000 0.298 38 F C -0.064 175.505 175.800 -0.385 0.000 1.105 38 F CA 1.359 59.192 58.000 -0.278 0.000 1.239 38 F CB 0.329 39.102 39.000 -0.379 0.000 0.991 38 F HN 0.464 nan 8.300 nan 0.000 0.474 39 Y N 1.937 122.230 120.300 -0.010 0.000 2.360 39 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 39 Y C 0.109 175.957 175.900 -0.086 0.000 1.039 39 Y CA -1.132 56.910 58.100 -0.098 0.000 1.109 39 Y CB 0.843 39.311 38.460 0.014 0.000 1.201 39 Y HN -0.101 nan 8.280 nan 0.000 0.458 40 R N 0.753 121.270 120.500 0.030 0.000 2.781 40 R HA 0.463 4.803 4.340 0.000 0.000 0.269 40 R C -1.717 174.569 176.300 -0.023 0.000 1.025 40 R CA -1.180 54.911 56.100 -0.014 0.000 0.914 40 R CB 0.630 30.883 30.300 -0.079 0.000 1.236 40 R HN 0.570 nan 8.270 nan 0.000 0.465 41 N N 0.210 118.892 118.700 -0.030 0.000 2.530 41 N HA 0.187 4.927 4.740 0.000 0.000 0.273 41 N C -0.596 174.876 175.510 -0.064 0.000 1.173 41 N CA -0.518 52.510 53.050 -0.038 0.000 0.967 41 N CB 0.489 38.969 38.487 -0.010 0.000 1.109 41 N HN 0.421 nan 8.380 nan 0.000 0.453 42 L N 2.794 123.962 121.223 -0.092 0.000 2.363 42 L HA 0.385 4.725 4.340 0.000 0.000 0.286 42 L C 1.036 177.859 176.870 -0.079 0.000 1.106 42 L CA 0.793 55.570 54.840 -0.105 0.000 0.859 42 L CB -1.029 40.940 42.059 -0.150 0.000 1.223 42 L HN 0.808 nan 8.230 nan 0.000 0.446 43 G N 4.893 113.680 108.800 -0.021 0.000 2.552 43 G HA2 -0.344 3.616 3.960 0.000 0.000 0.265 43 G HA3 -0.344 3.616 3.960 0.000 0.000 0.265 43 G C 0.517 175.519 174.900 0.171 0.000 1.234 43 G CA 0.388 45.558 45.100 0.116 0.000 0.944 43 G HN 0.648 nan 8.290 nan 0.000 0.568 44 K N 0.985 121.431 120.400 0.076 0.000 2.446 44 K HA 0.357 4.677 4.320 0.000 0.000 0.203 44 K C 1.388 177.977 176.600 -0.018 0.000 1.027 44 K CA 0.569 56.865 56.287 0.015 0.000 1.166 44 K CB 0.323 32.745 32.500 -0.131 0.000 0.869 44 K HN 0.689 nan 8.250 nan 0.000 0.504 45 S N -1.255 114.419 115.700 -0.044 0.000 2.661 45 S HA 0.199 4.670 4.470 0.000 0.000 0.265 45 S C 1.298 175.875 174.600 -0.038 0.000 1.225 45 S CA -0.388 57.781 58.200 -0.052 0.000 0.986 45 S CB 1.235 64.321 63.200 -0.189 0.000 1.008 45 S HN 0.201 nan 8.310 nan 0.000 0.565 46 G N -0.973 107.832 108.800 0.008 0.000 3.042 46 G HA2 0.219 4.179 3.960 0.000 0.000 0.212 46 G HA3 0.219 4.179 3.960 0.000 0.000 0.212 46 G C 0.103 174.998 174.900 -0.009 0.000 1.166 46 G CA -0.252 44.864 45.100 0.026 0.000 0.767 46 G HN 0.582 nan 8.290 nan 0.000 0.546 47 L N 2.231 123.373 121.223 -0.134 0.000 2.385 47 L HA 0.419 4.759 4.340 0.000 0.000 0.281 47 L C -0.205 176.604 176.870 -0.101 0.000 1.106 47 L CA -0.784 53.957 54.840 -0.165 0.000 0.856 47 L CB 0.240 42.016 42.059 -0.473 0.000 1.186 47 L HN -0.125 nan 8.230 nan 0.000 0.453 48 R N 4.809 125.285 120.500 -0.040 0.000 2.234 48 R HA 0.508 4.848 4.340 0.000 0.000 0.324 48 R C -0.664 175.652 176.300 0.026 0.000 1.054 48 R CA -0.345 55.749 56.100 -0.011 0.000 0.912 48 R CB 0.991 31.278 30.300 -0.022 0.000 1.030 48 R HN 0.559 nan 8.270 nan 0.000 0.455 49 V N -0.767 119.170 119.914 0.038 0.000 2.960 49 V HA 0.651 4.771 4.120 0.000 0.000 0.315 49 V C 0.252 176.352 176.094 0.010 0.000 1.087 49 V CA -1.109 61.214 62.300 0.038 0.000 0.982 49 V CB 2.060 33.856 31.823 -0.046 0.000 1.039 49 V HN 0.751 nan 8.190 nan 0.000 0.437 50 S N 0.809 116.435 115.700 -0.123 0.000 2.580 50 S HA 0.126 4.597 4.470 0.000 0.000 0.274 50 S C 1.339 175.572 174.600 -0.612 0.000 1.329 50 S CA -0.044 57.755 58.200 -0.668 0.000 1.036 50 S CB 0.624 63.422 63.200 -0.671 0.000 0.919 50 S HN 1.847 nan 8.310 nan 0.000 0.515 51 C N 2.162 120.972 119.300 -0.816 0.000 2.409 51 C HA 0.230 4.690 4.460 0.000 0.000 0.288 51 C C 0.667 175.451 174.990 -0.342 0.000 1.395 51 C CA -0.422 58.312 59.018 -0.473 0.000 1.792 51 C CB -1.779 25.709 27.740 -0.419 0.000 1.847 51 C HN 0.717 nan 8.230 nan 0.000 0.534 52 L N 0.687 121.671 121.223 -0.399 0.000 2.362 52 L HA 0.735 5.075 4.340 0.000 0.000 0.271 52 L C 0.386 177.111 176.870 -0.242 0.000 1.002 52 L CA 0.109 54.813 54.840 -0.226 0.000 0.818 52 L CB 1.810 43.787 42.059 -0.136 0.000 1.298 52 L HN 0.336 nan 8.230 nan 0.000 0.420 53 G N 1.693 110.378 108.800 -0.191 0.000 2.605 53 G HA2 0.645 4.605 3.960 0.000 0.000 0.296 53 G HA3 0.645 4.605 3.960 0.000 0.000 0.296 53 G C -2.120 172.655 174.900 -0.208 0.000 1.304 53 G CA -0.536 44.399 45.100 -0.276 0.000 0.941 53 G HN 0.319 nan 8.290 nan 0.000 0.475 54 L N 1.266 122.301 121.223 -0.313 0.000 2.305 54 L HA 0.787 5.127 4.340 0.000 0.000 0.284 54 L C 0.663 177.535 176.870 0.004 0.000 1.013 54 L CA -0.294 54.503 54.840 -0.072 0.000 0.819 54 L CB 1.204 43.307 42.059 0.073 0.000 1.227 54 L HN 0.725 nan 8.230 nan 0.000 0.417 55 G N 1.769 110.604 108.800 0.058 0.000 2.537 55 G HA2 0.476 4.436 3.960 0.000 0.000 0.297 55 G HA3 0.476 4.436 3.960 0.000 0.000 0.297 55 G C 0.102 174.996 174.900 -0.009 0.000 1.310 55 G CA 0.255 45.395 45.100 0.067 0.000 1.027 55 G HN 0.756 nan 8.290 nan 0.000 0.505 56 T N -4.243 110.309 114.554 -0.004 0.000 3.262 56 T HA 0.103 4.453 4.350 0.000 0.000 0.300 56 T C -0.234 174.486 174.700 0.034 0.000 0.959 56 T CA -0.475 61.535 62.100 -0.150 0.000 0.936 56 T CB -0.211 68.383 68.868 -0.457 0.000 1.169 56 T HN 0.429 nan 8.240 nan 0.000 0.532 57 W N 2.686 123.772 121.300 -0.356 0.000 2.216 57 W HA 0.440 5.100 4.660 0.000 0.000 0.326 57 W C 0.893 177.240 176.519 -0.286 0.000 1.319 57 W CA -0.165 56.703 57.345 -0.796 0.000 1.213 57 W CB 0.309 29.239 29.460 -0.882 0.000 1.171 57 W HN 0.132 nan 8.180 nan 0.000 0.557 58 V N 3.205 122.805 119.914 -0.523 0.000 0.922 58 V HA -0.480 3.640 4.120 0.000 0.000 0.044 58 V C 1.481 177.467 176.094 -0.181 0.000 2.417 58 V CA 2.526 64.539 62.300 -0.480 0.000 3.362 58 V CB -2.127 29.175 31.823 -0.869 0.000 1.327 58 V HN 0.795 nan 8.190 nan 0.000 1.064 59 T N -0.859 113.679 114.554 -0.027 0.000 2.896 59 T HA 0.268 4.618 4.350 0.000 0.000 0.238 59 T C 0.288 175.134 174.700 0.243 0.000 1.045 59 T CA 0.914 63.090 62.100 0.127 0.000 1.248 59 T CB -0.127 68.904 68.868 0.271 0.000 0.955 59 T HN 0.210 nan 8.240 nan 0.000 0.416 60 F N 2.010 121.994 119.950 0.058 0.000 2.608 60 F HA 0.365 4.892 4.527 0.000 0.000 0.380 60 F C 1.775 177.627 175.800 0.088 0.000 1.083 60 F CA 0.216 58.269 58.000 0.088 0.000 1.266 60 F CB -0.808 38.272 39.000 0.133 0.000 1.076 60 F HN 0.555 nan 8.300 nan 0.000 0.574 61 G N 1.814 110.727 108.800 0.189 0.000 2.168 61 G HA2 -0.107 3.853 3.960 0.000 0.000 0.257 61 G HA3 -0.107 3.853 3.960 0.000 0.000 0.257 61 G C 0.612 175.577 174.900 0.109 0.000 0.997 61 G CA 0.405 45.590 45.100 0.142 0.000 0.708 61 G HN 1.300 nan 8.290 nan 0.000 0.520 62 G N -1.524 107.326 108.800 0.084 0.000 3.385 62 G HA2 0.401 4.361 3.960 0.000 0.000 0.179 62 G HA3 0.401 4.361 3.960 0.000 0.000 0.179 62 G C 0.872 175.776 174.900 0.006 0.000 1.433 62 G CA 1.131 46.261 45.100 0.050 0.000 1.086 62 G HN 0.563 nan 8.290 nan 0.000 0.763 63 Q N 0.110 119.893 119.800 -0.028 0.000 2.077 63 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 63 Q C 1.344 177.315 176.000 -0.048 0.000 0.989 63 Q CA 1.597 57.363 55.803 -0.062 0.000 0.853 63 Q CB -0.439 28.227 28.738 -0.121 0.000 0.907 63 Q HN 0.599 nan 8.270 nan 0.000 0.418 64 I N -1.438 119.108 120.570 -0.041 0.000 2.924 64 I HA 0.425 4.596 4.170 0.000 0.000 0.316 64 I C 0.182 176.260 176.117 -0.065 0.000 1.014 64 I CA -0.817 60.451 61.300 -0.054 0.000 1.106 64 I CB 1.594 39.555 38.000 -0.065 0.000 1.311 64 I HN -0.017 nan 8.210 nan 0.000 0.502 65 T N -0.812 113.701 114.554 -0.069 0.000 2.874 65 T HA 0.233 4.583 4.350 0.000 0.000 0.281 65 T C 0.484 175.120 174.700 -0.106 0.000 0.994 65 T CA -0.292 61.768 62.100 -0.067 0.000 1.015 65 T CB 1.213 70.050 68.868 -0.051 0.000 1.028 65 T HN 0.669 nan 8.240 nan 0.000 0.523 66 D N 0.626 120.974 120.400 -0.088 0.000 2.182 66 D HA -0.050 4.590 4.640 0.000 0.000 0.201 66 D C 1.883 178.122 176.300 -0.102 0.000 0.986 66 D CA 1.193 55.130 54.000 -0.105 0.000 0.847 66 D CB -0.098 40.669 40.800 -0.054 0.000 0.942 66 D HN 0.702 nan 8.370 nan 0.000 0.467 67 E N -0.315 119.843 120.200 -0.071 0.000 2.072 67 E HA -0.118 4.232 4.350 0.000 0.000 0.191 67 E C 1.811 178.392 176.600 -0.033 0.000 0.985 67 E CA 0.542 56.912 56.400 -0.051 0.000 0.801 67 E CB -0.222 29.448 29.700 -0.050 0.000 0.750 67 E HN 0.200 nan 8.360 nan 0.000 0.452 68 M N 0.684 120.254 119.600 -0.051 0.000 2.086 68 M HA -0.062 4.418 4.480 0.000 0.000 0.261 68 M C 2.027 178.296 176.300 -0.053 0.000 1.067 68 M CA 1.885 57.177 55.300 -0.014 0.000 1.116 68 M CB -0.613 31.962 32.600 -0.041 0.000 1.348 68 M HN 0.095 nan 8.290 nan 0.000 0.407 69 A N -0.390 122.281 122.820 -0.247 0.000 1.873 69 A HA -0.281 4.039 4.320 0.000 0.000 0.218 69 A C 2.183 179.651 177.584 -0.194 0.000 1.193 69 A CA 2.264 53.971 52.037 -0.550 0.000 0.629 69 A CB -1.229 17.140 19.000 -1.051 0.000 0.826 69 A HN 0.720 nan 8.150 nan 0.000 0.447 70 E N -1.564 118.589 120.200 -0.079 0.000 2.160 70 E HA -0.296 4.054 4.350 0.000 0.000 0.195 70 E C 1.866 178.557 176.600 0.151 0.000 0.991 70 E CA 1.469 57.896 56.400 0.045 0.000 0.810 70 E CB -0.180 29.524 29.700 0.007 0.000 0.742 70 E HN 0.809 nan 8.360 nan 0.000 0.466 71 H N 0.236 119.324 119.070 0.030 0.000 2.363 71 H HA 0.019 4.575 4.556 0.000 0.000 0.301 71 H C 1.998 177.400 175.328 0.123 0.000 1.074 71 H CA 1.440 57.529 56.048 0.069 0.000 1.354 71 H CB -0.153 29.628 29.762 0.031 0.000 1.397 71 H HN 0.127 nan 8.280 nan 0.000 0.516 72 L N -0.533 120.727 121.223 0.060 0.000 2.046 72 L HA -0.164 4.177 4.340 0.000 0.000 0.208 72 L C 2.688 179.686 176.870 0.213 0.000 1.077 72 L CA 1.604 56.490 54.840 0.077 0.000 0.747 72 L CB -0.395 41.757 42.059 0.154 0.000 0.896 72 L HN 0.374 nan 8.230 nan 0.000 0.432 73 M N -0.700 119.090 119.600 0.316 0.000 2.200 73 M HA -0.162 4.318 4.480 0.000 0.000 0.265 73 M C 2.200 178.720 176.300 0.367 0.000 1.066 73 M CA 1.606 57.151 55.300 0.409 0.000 1.127 73 M CB -0.043 32.789 32.600 0.386 0.000 1.379 73 M HN 0.147 nan 8.290 nan 0.000 0.420 74 T N 1.492 116.282 114.554 0.395 0.000 2.746 74 T HA -0.130 4.220 4.350 0.000 0.000 0.267 74 T C 1.709 176.575 174.700 0.278 0.000 1.039 74 T CA 1.386 63.758 62.100 0.454 0.000 1.142 74 T CB -0.362 68.731 68.868 0.374 0.000 0.866 74 T HN 0.363 nan 8.240 nan 0.000 0.444 75 L N 0.716 122.016 121.223 0.128 0.000 1.994 75 L HA -0.131 4.209 4.340 0.000 0.000 0.208 75 L C 3.082 180.027 176.870 0.125 0.000 1.071 75 L CA 1.400 56.277 54.840 0.062 0.000 0.745 75 L CB -0.758 41.257 42.059 -0.074 0.000 0.892 75 L HN 0.243 nan 8.230 nan 0.000 0.431 76 A N -0.687 122.242 122.820 0.181 0.000 1.865 76 A HA -0.316 4.004 4.320 0.000 0.000 0.217 76 A C 2.205 179.916 177.584 0.211 0.000 1.191 76 A CA 1.950 54.111 52.037 0.205 0.000 0.623 76 A CB -1.093 18.099 19.000 0.320 0.000 0.826 76 A HN 0.473 nan 8.150 nan 0.000 0.444 77 Y N 1.078 121.443 120.300 0.108 0.000 2.097 77 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 77 Y C 1.816 177.687 175.900 -0.050 0.000 1.152 77 Y CA 2.237 60.284 58.100 -0.088 0.000 1.136 77 Y CB -0.170 37.872 38.460 -0.697 0.000 0.975 77 Y HN 0.360 nan 8.280 nan 0.000 0.498 78 D N -0.244 120.278 120.400 0.205 0.000 2.309 78 D HA -0.154 4.486 4.640 0.000 0.000 0.212 78 D C 0.961 177.274 176.300 0.023 0.000 0.968 78 D CA 0.957 55.043 54.000 0.142 0.000 0.882 78 D CB -0.315 40.601 40.800 0.194 0.000 0.918 78 D HN 0.456 nan 8.370 nan 0.000 0.503 79 N N -0.460 118.247 118.700 0.011 0.000 2.268 79 N HA 0.102 4.843 4.740 0.000 0.000 0.204 79 N C 1.207 176.666 175.510 -0.086 0.000 1.124 79 N CA 0.571 53.600 53.050 -0.035 0.000 0.838 79 N CB 1.414 39.903 38.487 0.003 0.000 0.994 79 N HN 0.222 nan 8.380 nan 0.000 0.489 80 G N 0.840 109.595 108.800 -0.074 0.000 2.194 80 G HA2 -0.236 3.724 3.960 0.000 0.000 0.236 80 G HA3 -0.236 3.724 3.960 0.000 0.000 0.236 80 G C 0.156 175.203 174.900 0.246 0.000 0.987 80 G CA -0.429 44.692 45.100 0.035 0.000 0.635 80 G HN 0.292 nan 8.290 nan 0.000 0.520 81 I N 2.225 122.867 120.570 0.120 0.000 2.533 81 I HA 0.173 4.343 4.170 0.000 0.000 0.284 81 I C 1.163 177.270 176.117 -0.018 0.000 1.109 81 I CA 0.305 61.605 61.300 -0.000 0.000 1.412 81 I CB 0.837 38.771 38.000 -0.110 0.000 1.396 81 I HN 0.358 nan 8.210 nan 0.000 0.543 82 N N 6.162 124.855 118.700 -0.012 0.000 2.171 82 N HA 0.058 4.798 4.740 0.000 0.000 0.212 82 N C -0.377 175.183 175.510 0.082 0.000 1.184 82 N CA -0.276 52.864 53.050 0.149 0.000 0.888 82 N CB 0.386 38.969 38.487 0.160 0.000 1.038 82 N HN 0.395 nan 8.380 nan 0.000 0.517 83 L N 1.022 122.067 121.223 -0.297 0.000 2.265 83 L HA 0.597 4.937 4.340 0.000 0.000 0.289 83 L C -1.705 174.785 176.870 -0.633 0.000 1.033 83 L CA -0.651 54.034 54.840 -0.259 0.000 0.814 83 L CB 0.203 42.154 42.059 -0.179 0.000 1.203 83 L HN -0.043 nan 8.230 nan 0.000 0.423 84 F N 3.399 123.387 119.950 0.064 0.000 2.539 84 F HA 0.394 4.921 4.527 0.000 0.000 0.328 84 F C -0.177 175.650 175.800 0.044 0.000 1.148 84 F CA -0.895 57.132 58.000 0.045 0.000 0.940 84 F CB 1.561 40.593 39.000 0.052 0.000 1.194 84 F HN 0.416 nan 8.300 nan 0.000 0.438 85 D N 1.512 121.989 120.400 0.129 0.000 2.163 85 D HA 0.616 5.256 4.640 0.000 0.000 0.248 85 D C -0.330 176.046 176.300 0.127 0.000 1.035 85 D CA 0.204 54.267 54.000 0.105 0.000 0.872 85 D CB 1.776 42.598 40.800 0.037 0.000 1.183 85 D HN 0.570 nan 8.370 nan 0.000 0.445 86 T N 0.846 115.468 114.554 0.112 0.000 2.647 86 T HA 0.840 5.190 4.350 0.000 0.000 0.295 86 T C -1.884 172.713 174.700 -0.171 0.000 1.126 86 T CA -0.160 62.017 62.100 0.129 0.000 1.040 86 T CB 0.833 69.767 68.868 0.111 0.000 1.472 86 T HN 0.563 nan 8.240 nan 0.000 0.500 87 A N 0.290 122.859 122.820 -0.418 0.000 2.604 87 A HA 0.596 4.916 4.320 0.000 0.000 0.295 87 A C 0.496 177.932 177.584 -0.248 0.000 1.067 87 A CA 0.168 51.875 52.037 -0.550 0.000 0.683 87 A CB 0.998 19.239 19.000 -1.266 0.000 1.281 87 A HN 0.953 nan 8.150 nan 0.000 0.407 88 E N 0.914 121.073 120.200 -0.068 0.000 2.268 88 E HA -0.115 4.235 4.350 0.000 0.000 0.195 88 E C 1.134 177.804 176.600 0.118 0.000 0.995 88 E CA 1.506 57.940 56.400 0.057 0.000 0.836 88 E CB -0.049 29.713 29.700 0.103 0.000 0.763 88 E HN 0.471 nan 8.360 nan 0.000 0.491 89 V N 0.466 120.448 119.914 0.113 0.000 2.788 89 V HA -0.061 4.059 4.120 0.000 0.000 0.251 89 V C 0.027 176.311 176.094 0.317 0.000 1.068 89 V CA 0.280 62.715 62.300 0.226 0.000 1.090 89 V CB -0.435 31.577 31.823 0.315 0.000 0.710 89 V HN 0.182 nan 8.190 nan 0.000 0.467 90 Y N 1.014 121.434 120.300 0.201 0.000 2.745 90 Y HA 0.335 4.885 4.550 0.000 0.000 0.335 90 Y C 1.244 177.261 175.900 0.195 0.000 1.212 90 Y CA -0.258 57.984 58.100 0.238 0.000 1.535 90 Y CB -1.033 37.577 38.460 0.250 0.000 1.220 90 Y HN 0.405 nan 8.280 nan 0.000 0.531 91 A N 3.198 126.222 122.820 0.339 0.000 2.748 91 A HA -0.027 4.293 4.320 0.000 0.000 0.297 91 A C 1.298 178.996 177.584 0.191 0.000 1.508 91 A CA 1.042 53.214 52.037 0.225 0.000 0.799 91 A CB -1.937 17.186 19.000 0.206 0.000 1.011 91 A HN 2.193 nan 8.150 nan 0.000 0.500 92 A N -2.013 120.921 122.820 0.190 0.000 2.640 92 A HA 0.323 4.643 4.320 0.000 0.000 0.300 92 A C 1.718 179.389 177.584 0.145 0.000 1.499 92 A CA 1.612 53.741 52.037 0.153 0.000 0.759 92 A CB -1.915 17.156 19.000 0.118 0.000 1.048 92 A HN 3.121 nan 8.150 nan 0.000 0.450 93 G N -1.467 107.432 108.800 0.165 0.000 2.253 93 G HA2 -0.377 3.583 3.960 0.000 0.000 0.251 93 G HA3 -0.377 3.583 3.960 0.000 0.000 0.251 93 G C 0.962 175.950 174.900 0.148 0.000 0.998 93 G CA 1.243 46.429 45.100 0.143 0.000 0.621 93 G HN 1.008 nan 8.290 nan 0.000 0.524 94 K N 0.718 121.212 120.400 0.156 0.000 2.097 94 K HA 0.197 4.517 4.320 0.000 0.000 0.206 94 K C 3.012 179.730 176.600 0.198 0.000 1.049 94 K CA 1.515 57.894 56.287 0.153 0.000 0.933 94 K CB -0.295 32.288 32.500 0.137 0.000 0.717 94 K HN 0.583 nan 8.250 nan 0.000 0.442 95 A N 1.782 124.753 122.820 0.251 0.000 1.892 95 A HA -0.265 4.055 4.320 0.000 0.000 0.218 95 A C 1.959 179.699 177.584 0.260 0.000 1.188 95 A CA 1.794 54.022 52.037 0.317 0.000 0.631 95 A CB -0.493 18.731 19.000 0.374 0.000 0.822 95 A HN 0.324 nan 8.150 nan 0.000 0.447 96 E N -0.565 119.753 120.200 0.197 0.000 2.077 96 E HA -0.126 4.225 4.350 0.000 0.000 0.193 96 E C 2.017 178.700 176.600 0.138 0.000 0.989 96 E CA 1.306 57.793 56.400 0.145 0.000 0.800 96 E CB -0.270 29.496 29.700 0.110 0.000 0.746 96 E HN 0.415 nan 8.360 nan 0.000 0.452 97 V N 0.754 120.748 119.914 0.133 0.000 2.295 97 V HA -0.249 3.871 4.120 0.000 0.000 0.246 97 V C 2.326 178.494 176.094 0.124 0.000 1.049 97 V CA 1.382 63.746 62.300 0.108 0.000 1.024 97 V CB -0.444 31.434 31.823 0.093 0.000 0.648 97 V HN 0.139 nan 8.190 nan 0.000 0.447 98 V N -0.212 119.806 119.914 0.174 0.000 2.255 98 V HA -0.265 3.855 4.120 0.000 0.000 0.247 98 V C 2.419 178.660 176.094 0.246 0.000 1.051 98 V CA 2.212 64.628 62.300 0.192 0.000 1.018 98 V CB -0.690 31.278 31.823 0.241 0.000 0.641 98 V HN 0.528 nan 8.190 nan 0.000 0.445 99 L N 1.464 122.892 121.223 0.342 0.000 2.013 99 L HA -0.134 4.206 4.340 0.000 0.000 0.212 99 L C 2.325 179.287 176.870 0.152 0.000 1.073 99 L CA 2.653 57.664 54.840 0.284 0.000 0.753 99 L CB -1.407 40.750 42.059 0.163 0.000 0.890 99 L HN 0.290 nan 8.230 nan 0.000 0.432 100 G N -0.918 107.949 108.800 0.111 0.000 2.418 100 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 100 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 100 G C 1.447 176.367 174.900 0.034 0.000 1.158 100 G CA 0.813 45.948 45.100 0.060 0.000 0.771 100 G HN 0.493 nan 8.290 nan 0.000 0.545 101 N N 0.747 119.473 118.700 0.042 0.000 2.142 101 N HA -0.041 4.699 4.740 0.000 0.000 0.186 101 N C 2.273 177.765 175.510 -0.030 0.000 1.023 101 N CA 0.841 53.894 53.050 0.005 0.000 0.852 101 N CB -0.222 38.274 38.487 0.014 0.000 0.998 101 N HN 0.356 nan 8.380 nan 0.000 0.424 102 I N 1.219 121.791 120.570 0.003 0.000 2.226 102 I HA -0.224 3.946 4.170 0.000 0.000 0.245 102 I C 2.089 178.106 176.117 -0.167 0.000 1.100 102 I CA 0.929 62.197 61.300 -0.052 0.000 1.374 102 I CB -0.272 37.773 38.000 0.075 0.000 1.057 102 I HN 0.030 nan 8.210 nan 0.000 0.413 103 I N 0.587 121.125 120.570 -0.054 0.000 2.179 103 I HA -0.274 3.896 4.170 0.000 0.000 0.242 103 I C 2.528 178.552 176.117 -0.154 0.000 1.088 103 I CA 1.260 62.526 61.300 -0.057 0.000 1.357 103 I CB -0.427 37.600 38.000 0.045 0.000 1.051 103 I HN 0.179 nan 8.210 nan 0.000 0.409 104 K N 0.960 121.294 120.400 -0.112 0.000 2.057 104 K HA -0.157 4.163 4.320 0.000 0.000 0.206 104 K C 1.985 178.481 176.600 -0.173 0.000 1.050 104 K CA 1.161 57.379 56.287 -0.114 0.000 0.935 104 K CB -0.452 32.007 32.500 -0.069 0.000 0.715 104 K HN 0.287 nan 8.250 nan 0.000 0.439 105 K N 1.232 121.516 120.400 -0.194 0.000 2.026 105 K HA -0.134 4.186 4.320 0.000 0.000 0.208 105 K C 1.758 178.157 176.600 -0.335 0.000 1.048 105 K CA 1.319 57.477 56.287 -0.216 0.000 0.929 105 K CB 0.154 32.545 32.500 -0.181 0.000 0.713 105 K HN -0.135 nan 8.250 nan 0.000 0.439 106 K N -0.717 119.341 120.400 -0.571 0.000 2.217 106 K HA -0.021 4.299 4.320 0.000 0.000 0.202 106 K C 1.368 177.517 176.600 -0.752 0.000 1.051 106 K CA 1.157 56.898 56.287 -0.910 0.000 0.952 106 K CB -0.290 30.979 32.500 -2.050 0.000 0.736 106 K HN 0.537 nan 8.250 nan 0.000 0.453 107 G N 1.026 109.516 108.800 -0.517 0.000 2.143 107 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 107 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 107 G C -0.186 174.623 174.900 -0.153 0.000 0.991 107 G CA 0.028 44.967 45.100 -0.268 0.000 0.689 107 G HN 0.114 nan 8.290 nan 0.000 0.522 108 W N 0.965 122.170 121.300 -0.159 0.000 2.231 108 W HA 0.339 4.999 4.660 0.000 0.000 0.341 108 W C 1.150 177.642 176.519 -0.045 0.000 1.298 108 W CA -0.513 56.729 57.345 -0.171 0.000 1.266 108 W CB 0.201 29.405 29.460 -0.427 0.000 1.172 108 W HN 0.159 nan 8.180 nan 0.000 0.568 109 R N 2.018 122.674 120.500 0.260 0.000 2.522 109 R HA -0.032 4.308 4.340 0.000 0.000 0.284 109 R C 1.537 177.950 176.300 0.188 0.000 1.032 109 R CA -0.338 55.872 56.100 0.184 0.000 1.049 109 R CB 0.440 30.841 30.300 0.168 0.000 0.956 109 R HN 0.257 nan 8.270 nan 0.000 0.422 110 R N 2.141 122.723 120.500 0.138 0.000 2.139 110 R HA -0.154 4.186 4.340 0.000 0.000 0.243 110 R C 1.658 178.057 176.300 0.166 0.000 1.145 110 R CA 2.313 58.486 56.100 0.122 0.000 0.976 110 R CB -0.341 29.998 30.300 0.066 0.000 0.866 110 R HN 0.726 nan 8.270 nan 0.000 0.449 111 S N -1.151 114.649 115.700 0.165 0.000 2.603 111 S HA -0.055 4.415 4.470 0.000 0.000 0.229 111 S C 1.398 176.086 174.600 0.147 0.000 0.972 111 S CA 0.646 58.942 58.200 0.159 0.000 0.935 111 S CB -0.196 63.081 63.200 0.127 0.000 0.769 111 S HN 0.423 nan 8.310 nan 0.000 0.536 112 S N 0.026 115.833 115.700 0.179 0.000 2.539 112 S HA 0.456 4.926 4.470 0.000 0.000 0.221 112 S C 0.166 174.895 174.600 0.215 0.000 0.987 112 S CA -0.712 57.594 58.200 0.177 0.000 0.929 112 S CB -0.267 63.078 63.200 0.242 0.000 0.832 112 S HN 0.433 nan 8.310 nan 0.000 0.492 113 L N 1.413 122.776 121.223 0.234 0.000 2.330 113 L HA 0.682 5.022 4.340 0.000 0.000 0.271 113 L C -1.058 175.956 176.870 0.241 0.000 1.013 113 L CA -1.083 53.919 54.840 0.269 0.000 0.816 113 L CB 2.255 44.462 42.059 0.248 0.000 1.287 113 L HN -0.061 nan 8.230 nan 0.000 0.435 114 V N 3.886 123.964 119.914 0.274 0.000 2.340 114 V HA 0.348 4.468 4.120 0.000 0.000 0.277 114 V C -0.180 176.072 176.094 0.264 0.000 1.017 114 V CA -0.398 62.038 62.300 0.227 0.000 0.820 114 V CB 1.229 33.147 31.823 0.158 0.000 1.028 114 V HN 0.389 nan 8.190 nan 0.000 0.436 115 I N 4.305 125.020 120.570 0.242 0.000 2.385 115 I HA 0.603 4.774 4.170 0.000 0.000 0.294 115 I C 0.546 176.793 176.117 0.218 0.000 0.988 115 I CA 0.096 61.534 61.300 0.230 0.000 1.265 115 I CB 1.722 39.819 38.000 0.162 0.000 1.388 115 I HN 0.688 nan 8.210 nan 0.000 0.480 116 T N 1.247 115.936 114.554 0.224 0.000 2.912 116 T HA 0.657 5.007 4.350 0.000 0.000 0.299 116 T C -0.445 174.385 174.700 0.217 0.000 1.052 116 T CA -0.706 61.555 62.100 0.267 0.000 0.996 116 T CB 2.394 71.502 68.868 0.400 0.000 1.070 116 T HN 0.632 nan 8.240 nan 0.000 0.465 117 T N 1.065 115.756 114.554 0.228 0.000 2.900 117 T HA 0.666 5.016 4.350 0.000 0.000 0.303 117 T C -1.463 173.337 174.700 0.166 0.000 1.142 117 T CA -0.778 61.400 62.100 0.129 0.000 1.007 117 T CB 1.476 70.391 68.868 0.079 0.000 1.156 117 T HN 0.715 nan 8.240 nan 0.000 0.490 118 K N 2.599 123.023 120.400 0.039 0.000 2.156 118 K HA 0.729 5.049 4.320 0.000 0.000 0.254 118 K C -0.712 175.926 176.600 0.064 0.000 0.950 118 K CA -0.702 55.632 56.287 0.078 0.000 0.849 118 K CB 1.163 33.649 32.500 -0.024 0.000 1.100 118 K HN 0.365 nan 8.250 nan 0.000 0.434 119 I N 3.067 123.705 120.570 0.113 0.000 2.509 119 I HA 0.413 4.583 4.170 0.000 0.000 0.293 119 I C -0.308 175.915 176.117 0.177 0.000 1.020 119 I CA -0.246 61.114 61.300 0.099 0.000 1.088 119 I CB 1.393 39.390 38.000 -0.004 0.000 1.267 119 I HN 0.794 nan 8.210 nan 0.000 0.430 120 F N 4.441 124.399 119.950 0.014 0.000 1.682 120 F HA 0.070 4.597 4.527 0.000 0.000 0.284 120 F C -1.085 174.559 175.800 -0.260 0.000 1.227 120 F CA -0.085 57.773 58.000 -0.236 0.000 1.277 120 F CB 0.221 38.737 39.000 -0.807 0.000 1.966 120 F HN 0.280 nan 8.300 nan 0.000 0.149 121 W N 2.638 124.138 121.300 0.334 0.000 2.288 121 W HA 0.612 5.272 4.660 0.000 0.000 0.325 121 W C 0.690 177.284 176.519 0.124 0.000 1.019 121 W CA -0.283 57.162 57.345 0.167 0.000 1.403 121 W CB 0.792 30.370 29.460 0.197 0.000 1.226 121 W HN 0.377 nan 8.180 nan 0.000 0.391 122 G N 1.277 110.192 108.800 0.193 0.000 3.969 122 G HA2 0.459 4.419 3.960 0.000 0.000 0.291 122 G HA3 0.459 4.419 3.960 0.000 0.000 0.291 122 G C 0.159 175.136 174.900 0.128 0.000 1.016 122 G CA 0.058 45.295 45.100 0.228 0.000 0.819 122 G HN 0.632 nan 8.290 nan 0.000 0.493 123 G N -0.244 108.611 108.800 0.092 0.000 2.350 123 G HA2 0.160 4.120 3.960 0.000 0.000 0.305 123 G HA3 0.160 4.120 3.960 0.000 0.000 0.305 123 G C 0.090 175.016 174.900 0.044 0.000 1.479 123 G CA -0.697 44.440 45.100 0.062 0.000 0.949 123 G HN 0.068 nan 8.290 nan 0.000 0.651 124 K N -0.066 120.358 120.400 0.040 0.000 2.365 124 K HA 0.379 4.699 4.320 0.000 0.000 0.197 124 K C 1.464 178.073 176.600 0.014 0.000 1.042 124 K CA 0.796 57.102 56.287 0.033 0.000 0.987 124 K CB 0.286 32.806 32.500 0.033 0.000 0.779 124 K HN 0.762 nan 8.250 nan 0.000 0.484 125 A N 1.589 124.410 122.820 0.002 0.000 2.445 125 A HA -0.011 4.309 4.320 0.000 0.000 0.242 125 A C 1.143 178.708 177.584 -0.032 0.000 1.075 125 A CA -0.203 51.828 52.037 -0.010 0.000 0.777 125 A CB 0.563 19.558 19.000 -0.009 0.000 1.013 125 A HN 0.189 nan 8.150 nan 0.000 0.493 126 E N 0.937 121.120 120.200 -0.029 0.000 2.070 126 E HA -0.200 4.150 4.350 0.000 0.000 0.197 126 E C 1.737 178.290 176.600 -0.080 0.000 1.004 126 E CA 2.633 59.008 56.400 -0.042 0.000 0.805 126 E CB -0.365 29.318 29.700 -0.029 0.000 0.744 126 E HN 0.791 nan 8.360 nan 0.000 0.451 127 T N -2.300 112.209 114.554 -0.074 0.000 3.252 127 T HA 0.127 4.478 4.350 0.000 0.000 0.250 127 T C 0.785 175.397 174.700 -0.146 0.000 1.123 127 T CA 0.257 62.301 62.100 -0.093 0.000 1.006 127 T CB -0.093 68.746 68.868 -0.048 0.000 0.992 127 T HN 0.152 nan 8.240 nan 0.000 0.547 128 E N 1.156 121.238 120.200 -0.196 0.000 2.419 128 E HA 0.179 4.529 4.350 0.000 0.000 0.190 128 E C 0.529 176.678 176.600 -0.751 0.000 1.040 128 E CA -0.372 55.839 56.400 -0.315 0.000 0.900 128 E CB 0.330 29.964 29.700 -0.109 0.000 1.054 128 E HN 0.682 nan 8.360 nan 0.000 0.462 129 R N -1.508 118.555 120.500 -0.729 0.000 2.774 129 R HA 0.739 5.079 4.340 0.000 0.000 0.272 129 R C -0.052 175.765 176.300 -0.805 0.000 1.000 129 R CA -0.428 55.192 56.100 -0.801 0.000 0.906 129 R CB 1.498 31.589 30.300 -0.348 0.000 1.227 129 R HN 0.026 nan 8.270 nan 0.000 0.468 130 G N 0.464 108.505 108.800 -1.266 0.000 2.409 130 G HA2 -0.056 3.904 3.960 0.000 0.000 0.421 130 G HA3 -0.056 3.904 3.960 0.000 0.000 0.421 130 G C -0.594 173.942 174.900 -0.606 0.000 1.259 130 G CA -0.388 44.038 45.100 -1.124 0.000 1.011 130 G HN 0.508 nan 8.290 nan 0.000 0.497 131 L N 1.334 122.395 121.223 -0.270 0.000 3.202 131 L HA 0.351 4.691 4.340 0.000 0.000 0.278 131 L C 1.423 178.260 176.870 -0.056 0.000 1.268 131 L CA 0.292 55.093 54.840 -0.065 0.000 1.034 131 L CB 0.311 42.424 42.059 0.090 0.000 1.407 131 L HN 0.759 nan 8.230 nan 0.000 0.581 132 S N -0.960 114.695 115.700 -0.074 0.000 2.593 132 S HA 0.163 4.633 4.470 0.000 0.000 0.269 132 S C 1.231 175.794 174.600 -0.063 0.000 1.334 132 S CA -0.507 57.655 58.200 -0.064 0.000 1.015 132 S CB 1.661 64.824 63.200 -0.062 0.000 0.912 132 S HN 0.396 nan 8.310 nan 0.000 0.541 133 R N 1.334 121.787 120.500 -0.078 0.000 2.103 133 R HA -0.187 4.153 4.340 0.000 0.000 0.242 133 R C 2.270 178.525 176.300 -0.075 0.000 1.142 133 R CA 1.965 58.009 56.100 -0.094 0.000 0.960 133 R CB -0.473 29.756 30.300 -0.118 0.000 0.858 133 R HN 0.877 nan 8.270 nan 0.000 0.439 134 K N -0.710 119.657 120.400 -0.055 0.000 2.020 134 K HA -0.273 4.047 4.320 0.000 0.000 0.212 134 K C 2.139 178.740 176.600 0.001 0.000 1.050 134 K CA 2.200 58.469 56.287 -0.030 0.000 0.929 134 K CB -0.345 32.143 32.500 -0.020 0.000 0.714 134 K HN 0.290 nan 8.250 nan 0.000 0.443 135 H N 0.309 119.322 119.070 -0.094 0.000 2.428 135 H HA 0.073 4.629 4.556 0.000 0.000 0.296 135 H C 1.806 177.085 175.328 -0.081 0.000 1.062 135 H CA 1.507 57.496 56.048 -0.098 0.000 1.350 135 H CB -0.001 29.668 29.762 -0.155 0.000 1.403 135 H HN 0.219 nan 8.280 nan 0.000 0.533 136 I N -0.077 120.370 120.570 -0.205 0.000 2.226 136 I HA -0.246 3.924 4.170 0.000 0.000 0.245 136 I C 1.780 177.789 176.117 -0.180 0.000 1.100 136 I CA 0.716 61.882 61.300 -0.223 0.000 1.374 136 I CB -0.168 37.749 38.000 -0.138 0.000 1.057 136 I HN 0.269 nan 8.210 nan 0.000 0.413 137 I N 0.869 121.374 120.570 -0.109 0.000 2.133 137 I HA -0.245 3.925 4.170 0.000 0.000 0.238 137 I C 2.485 178.558 176.117 -0.073 0.000 1.074 137 I CA 1.789 63.058 61.300 -0.051 0.000 1.342 137 I CB -1.416 36.578 38.000 -0.010 0.000 1.053 137 I HN 0.313 nan 8.210 nan 0.000 0.404 138 E N 0.895 121.050 120.200 -0.076 0.000 2.118 138 E HA -0.161 4.190 4.350 0.000 0.000 0.195 138 E C 2.288 178.832 176.600 -0.094 0.000 0.992 138 E CA 1.248 57.619 56.400 -0.048 0.000 0.804 138 E CB -0.381 29.326 29.700 0.012 0.000 0.741 138 E HN 0.604 nan 8.360 nan 0.000 0.458 139 G N 1.571 110.200 108.800 -0.285 0.000 2.414 139 G HA2 -0.243 3.717 3.960 0.000 0.000 0.215 139 G HA3 -0.243 3.717 3.960 0.000 0.000 0.215 139 G C 1.563 176.372 174.900 -0.151 0.000 1.188 139 G CA 0.522 45.421 45.100 -0.336 0.000 0.783 139 G HN 0.151 nan 8.290 nan 0.000 0.537 140 L N 0.750 121.887 121.223 -0.143 0.000 2.141 140 L HA 0.139 4.479 4.340 0.000 0.000 0.209 140 L C 2.587 179.442 176.870 -0.024 0.000 1.094 140 L CA 2.213 57.019 54.840 -0.058 0.000 0.763 140 L CB -0.467 41.564 42.059 -0.046 0.000 0.908 140 L HN 0.254 nan 8.230 nan 0.000 0.437 141 K N -0.697 119.685 120.400 -0.030 0.000 2.057 141 K HA -0.149 4.171 4.320 0.000 0.000 0.207 141 K C 1.972 178.575 176.600 0.005 0.000 1.049 141 K CA 1.265 57.549 56.287 -0.006 0.000 0.931 141 K CB -0.173 32.325 32.500 -0.005 0.000 0.714 141 K HN 0.441 nan 8.250 nan 0.000 0.440 142 A N 0.548 123.370 122.820 0.004 0.000 1.873 142 A HA -0.115 4.205 4.320 0.000 0.000 0.215 142 A C 2.183 179.785 177.584 0.030 0.000 1.186 142 A CA 1.944 53.995 52.037 0.023 0.000 0.616 142 A CB -0.693 18.329 19.000 0.036 0.000 0.823 142 A HN 0.347 nan 8.150 nan 0.000 0.442 143 S N 0.002 115.718 115.700 0.026 0.000 2.370 143 S HA -0.134 4.336 4.470 0.000 0.000 0.226 143 S C 1.819 176.440 174.600 0.034 0.000 1.033 143 S CA 1.542 59.763 58.200 0.036 0.000 1.011 143 S CB -0.500 62.719 63.200 0.032 0.000 0.852 143 S HN 0.496 nan 8.310 nan 0.000 0.457 144 L N 1.111 122.349 121.223 0.024 0.000 2.083 144 L HA -0.145 4.195 4.340 0.000 0.000 0.209 144 L C 2.580 179.460 176.870 0.016 0.000 1.083 144 L CA 1.275 56.126 54.840 0.019 0.000 0.752 144 L CB -0.553 41.517 42.059 0.018 0.000 0.899 144 L HN 0.363 nan 8.230 nan 0.000 0.433 145 E N -0.107 120.105 120.200 0.020 0.000 2.051 145 E HA -0.201 4.149 4.350 0.000 0.000 0.192 145 E C 2.361 178.977 176.600 0.027 0.000 0.991 145 E CA 0.979 57.392 56.400 0.021 0.000 0.799 145 E CB -0.026 29.688 29.700 0.023 0.000 0.748 145 E HN 0.410 nan 8.360 nan 0.000 0.449 146 R N 0.425 120.947 120.500 0.037 0.000 2.081 146 R HA -0.097 4.243 4.340 0.000 0.000 0.235 146 R C 2.394 178.723 176.300 0.047 0.000 1.131 146 R CA 0.922 57.051 56.100 0.048 0.000 0.960 146 R CB -0.301 30.037 30.300 0.063 0.000 0.856 146 R HN 0.185 nan 8.270 nan 0.000 0.436 147 L N 0.753 122.002 121.223 0.042 0.000 2.376 147 L HA -0.072 4.268 4.340 0.000 0.000 0.219 147 L C 0.385 177.265 176.870 0.017 0.000 1.133 147 L CA 0.582 55.445 54.840 0.038 0.000 0.816 147 L CB -0.195 41.885 42.059 0.034 0.000 0.933 147 L HN 0.277 nan 8.230 nan 0.000 0.449 148 Q N 0.125 119.930 119.800 0.009 0.000 2.470 148 Q HA -0.181 4.159 4.340 0.000 0.000 0.294 148 Q C -0.794 175.190 176.000 -0.027 0.000 1.356 148 Q CA 0.417 56.217 55.803 -0.004 0.000 0.805 148 Q CB -1.819 26.918 28.738 -0.003 0.000 1.157 148 Q HN 0.433 nan 8.270 nan 0.000 0.431 149 L N -1.055 120.144 121.223 -0.040 0.000 2.371 149 L HA 0.301 4.641 4.340 0.000 0.000 0.262 149 L C 1.269 178.086 176.870 -0.089 0.000 1.006 149 L CA -0.745 54.035 54.840 -0.100 0.000 0.818 149 L CB 1.546 43.523 42.059 -0.136 0.000 1.354 149 L HN 0.057 nan 8.230 nan 0.000 0.415 150 E N 0.924 121.042 120.200 -0.136 0.000 2.216 150 E HA -0.059 4.291 4.350 0.000 0.000 0.192 150 E C -1.089 175.572 176.600 0.101 0.000 0.988 150 E CA 1.120 57.525 56.400 0.007 0.000 0.834 150 E CB 0.307 30.081 29.700 0.123 0.000 0.772 150 E HN 0.483 nan 8.360 nan 0.000 0.479 151 Y N -2.854 117.461 120.300 0.025 0.000 2.677 151 Y HA 0.450 5.000 4.550 0.000 0.000 0.334 151 Y C -0.824 175.107 175.900 0.051 0.000 1.196 151 Y CA -1.883 56.232 58.100 0.025 0.000 1.059 151 Y CB 0.664 39.131 38.460 0.011 0.000 1.315 151 Y HN -0.247 nan 8.280 nan 0.000 0.455 152 V N -1.429 118.633 119.914 0.247 0.000 2.850 152 V HA 0.510 4.630 4.120 0.000 0.000 0.315 152 V C 0.030 176.321 176.094 0.329 0.000 1.064 152 V CA -0.498 61.926 62.300 0.207 0.000 0.979 152 V CB 1.992 33.910 31.823 0.157 0.000 1.039 152 V HN 0.975 nan 8.190 nan 0.000 0.452 153 D N 0.714 121.292 120.400 0.298 0.000 2.123 153 D HA 0.062 4.702 4.640 0.000 0.000 0.200 153 D C 0.335 176.813 176.300 0.297 0.000 0.976 153 D CA 1.581 55.777 54.000 0.326 0.000 0.831 153 D CB 0.644 41.615 40.800 0.285 0.000 0.974 153 D HN 0.438 nan 8.370 nan 0.000 0.469 154 V N 1.180 121.212 119.914 0.197 0.000 2.686 154 V HA 0.266 4.386 4.120 0.000 0.000 0.306 154 V C -0.464 175.651 176.094 0.033 0.000 1.065 154 V CA -0.906 61.424 62.300 0.050 0.000 0.894 154 V CB 2.879 34.617 31.823 -0.142 0.000 1.004 154 V HN -0.179 nan 8.190 nan 0.000 0.424 155 V N 5.750 125.653 119.914 -0.019 0.000 2.384 155 V HA 0.693 4.813 4.120 0.000 0.000 0.287 155 V C -1.073 175.021 176.094 -0.000 0.000 1.020 155 V CA -0.162 62.181 62.300 0.072 0.000 0.850 155 V CB 1.170 33.043 31.823 0.084 0.000 0.987 155 V HN 0.632 nan 8.190 nan 0.000 0.436 156 F N 4.479 124.487 119.950 0.096 0.000 2.483 156 F HA 0.788 5.315 4.527 0.000 0.000 0.329 156 F C 0.703 176.562 175.800 0.099 0.000 1.064 156 F CA -0.444 57.604 58.000 0.080 0.000 0.986 156 F CB 1.730 40.734 39.000 0.006 0.000 1.218 156 F HN 0.608 nan 8.300 nan 0.000 0.484 157 A N 1.480 124.494 122.820 0.324 0.000 2.269 157 A HA 0.233 4.553 4.320 0.000 0.000 0.302 157 A C 0.856 178.609 177.584 0.282 0.000 1.266 157 A CA -0.430 51.810 52.037 0.338 0.000 0.894 157 A CB -0.235 19.061 19.000 0.494 0.000 1.147 157 A HN 1.008 nan 8.150 nan 0.000 0.537 158 N N 1.306 120.124 118.700 0.196 0.000 2.364 158 N HA -0.106 4.634 4.740 0.000 0.000 0.183 158 N C 0.500 175.990 175.510 -0.032 0.000 1.022 158 N CA 1.131 54.206 53.050 0.041 0.000 0.883 158 N CB 0.033 38.511 38.487 -0.014 0.000 0.965 158 N HN 0.847 nan 8.380 nan 0.000 0.438 159 R N -1.823 118.667 120.500 -0.016 0.000 2.780 159 R HA 0.375 4.715 4.340 0.000 0.000 0.280 159 R C -3.293 173.068 176.300 0.102 0.000 1.016 159 R CA -1.375 54.699 56.100 -0.042 0.000 0.854 159 R CB 0.487 30.483 30.300 -0.508 0.000 1.293 159 R HN -0.259 nan 8.270 nan 0.000 0.483 160 P HA 0.110 nan 4.420 nan 0.000 0.272 160 P C -1.208 176.042 177.300 -0.083 0.000 1.223 160 P CA -0.014 62.857 63.100 -0.381 0.000 0.784 160 P CB 0.484 31.889 31.700 -0.492 0.000 0.923 161 D N 2.230 122.607 120.400 -0.038 0.000 2.471 161 D HA 0.246 4.886 4.640 0.000 0.000 0.245 161 D C -1.915 174.371 176.300 -0.024 0.000 1.116 161 D CA -2.212 51.852 54.000 0.107 0.000 0.853 161 D CB 1.173 42.048 40.800 0.124 0.000 1.123 161 D HN 0.063 nan 8.370 nan 0.000 0.540 162 P HA 0.040 nan 4.420 nan 0.000 0.220 162 P C 0.658 177.945 177.300 -0.022 0.000 1.152 162 P CA 0.458 63.540 63.100 -0.029 0.000 0.812 162 P CB 0.435 32.129 31.700 -0.010 0.000 0.792 163 N N -1.122 117.572 118.700 -0.010 0.000 2.398 163 N HA 0.032 4.772 4.740 0.000 0.000 0.188 163 N C -0.138 175.352 175.510 -0.032 0.000 1.122 163 N CA 0.723 53.761 53.050 -0.021 0.000 0.866 163 N CB -0.032 38.442 38.487 -0.021 0.000 0.970 163 N HN 0.135 nan 8.380 nan 0.000 0.462 164 T N 1.844 116.378 114.554 -0.034 0.000 2.841 164 T HA 0.372 4.722 4.350 0.000 0.000 0.285 164 T C -2.624 172.057 174.700 -0.032 0.000 0.991 164 T CA -1.272 60.806 62.100 -0.037 0.000 0.966 164 T CB 2.592 71.437 68.868 -0.039 0.000 0.962 164 T HN -0.144 nan 8.240 nan 0.000 0.438 165 P HA 0.156 nan 4.420 nan 0.000 0.268 165 P C 0.919 178.220 177.300 0.000 0.000 1.205 165 P CA -0.421 62.670 63.100 -0.016 0.000 0.771 165 P CB 0.482 32.169 31.700 -0.022 0.000 0.858 166 M N 2.824 122.440 119.600 0.026 0.000 2.149 166 M HA -0.204 4.276 4.480 0.000 0.000 0.261 166 M C 1.753 178.103 176.300 0.084 0.000 1.064 166 M CA 1.830 57.178 55.300 0.079 0.000 1.102 166 M CB -0.745 31.923 32.600 0.114 0.000 1.369 166 M HN 0.467 nan 8.290 nan 0.000 0.408 167 E N -0.478 119.757 120.200 0.057 0.000 2.051 167 E HA -0.283 4.067 4.350 0.000 0.000 0.192 167 E C 1.975 178.541 176.600 -0.055 0.000 0.991 167 E CA 1.652 58.062 56.400 0.016 0.000 0.799 167 E CB -0.229 29.434 29.700 -0.063 0.000 0.748 167 E HN 0.733 nan 8.360 nan 0.000 0.449 168 E N -0.578 119.583 120.200 -0.065 0.000 2.085 168 E HA -0.175 4.175 4.350 0.000 0.000 0.194 168 E C 1.881 178.426 176.600 -0.092 0.000 0.994 168 E CA 1.753 58.100 56.400 -0.089 0.000 0.801 168 E CB 0.053 29.706 29.700 -0.078 0.000 0.743 168 E HN 0.197 nan 8.360 nan 0.000 0.453 169 T N 0.264 114.784 114.554 -0.058 0.000 2.737 169 T HA -0.112 4.238 4.350 0.000 0.000 0.265 169 T C 1.920 176.495 174.700 -0.207 0.000 1.038 169 T CA 1.343 63.395 62.100 -0.080 0.000 1.144 169 T CB -0.158 68.738 68.868 0.048 0.000 0.866 169 T HN 0.034 nan 8.240 nan 0.000 0.434 170 V N 1.442 121.280 119.914 -0.128 0.000 2.407 170 V HA -0.149 3.971 4.120 0.000 0.000 0.248 170 V C 2.591 178.561 176.094 -0.208 0.000 1.055 170 V CA 1.530 63.711 62.300 -0.200 0.000 1.049 170 V CB -0.606 31.263 31.823 0.077 0.000 0.662 170 V HN 0.368 nan 8.190 nan 0.000 0.455 171 R N 0.123 120.543 120.500 -0.134 0.000 2.066 171 R HA -0.102 4.238 4.340 0.000 0.000 0.232 171 R C 2.512 178.734 176.300 -0.130 0.000 1.131 171 R CA 1.459 57.489 56.100 -0.116 0.000 0.955 171 R CB -0.633 29.592 30.300 -0.125 0.000 0.851 171 R HN 0.527 nan 8.270 nan 0.000 0.432 172 A N 1.246 123.969 122.820 -0.162 0.000 1.865 172 A HA -0.203 4.117 4.320 0.000 0.000 0.217 172 A C 2.172 179.645 177.584 -0.185 0.000 1.191 172 A CA 1.499 53.453 52.037 -0.138 0.000 0.623 172 A CB -0.382 18.527 19.000 -0.151 0.000 0.826 172 A HN 0.125 nan 8.150 nan 0.000 0.444 173 M N -0.427 118.926 119.600 -0.412 0.000 2.086 173 M HA -0.115 4.365 4.480 0.000 0.000 0.261 173 M C 2.224 178.280 176.300 -0.407 0.000 1.067 173 M CA 2.137 57.062 55.300 -0.624 0.000 1.116 173 M CB -2.074 29.544 32.600 -1.636 0.000 1.348 173 M HN 0.462 nan 8.290 nan 0.000 0.407 174 T N -0.998 113.370 114.554 -0.310 0.000 2.788 174 T HA -0.195 4.155 4.350 0.000 0.000 0.268 174 T C 1.718 176.375 174.700 -0.073 0.000 1.044 174 T CA 1.872 63.898 62.100 -0.123 0.000 1.139 174 T CB -0.484 68.353 68.868 -0.052 0.000 0.867 174 T HN 0.454 nan 8.240 nan 0.000 0.454 175 H N 1.590 120.573 119.070 -0.144 0.000 2.290 175 H HA -0.077 4.479 4.556 0.000 0.000 0.298 175 H C 2.197 177.466 175.328 -0.098 0.000 1.087 175 H CA 2.088 58.070 56.048 -0.110 0.000 1.291 175 H CB -0.599 29.097 29.762 -0.110 0.000 1.369 175 H HN 0.224 nan 8.280 nan 0.000 0.492 176 V N -0.971 118.833 119.914 -0.184 0.000 2.594 176 V HA -0.163 3.957 4.120 0.000 0.000 0.253 176 V C 2.432 178.416 176.094 -0.183 0.000 1.069 176 V CA 1.930 64.106 62.300 -0.207 0.000 1.082 176 V CB -0.834 30.932 31.823 -0.096 0.000 0.680 176 V HN 0.448 nan 8.190 nan 0.000 0.469 177 I N 0.915 121.394 120.570 -0.151 0.000 2.286 177 I HA -0.126 4.044 4.170 0.000 0.000 0.245 177 I C 2.509 178.528 176.117 -0.163 0.000 1.104 177 I CA 1.575 62.796 61.300 -0.132 0.000 1.397 177 I CB -0.558 37.389 38.000 -0.089 0.000 1.072 177 I HN 0.328 nan 8.210 nan 0.000 0.417 178 N N 0.532 119.128 118.700 -0.172 0.000 2.381 178 N HA -0.137 4.603 4.740 0.000 0.000 0.182 178 N C 1.515 176.909 175.510 -0.194 0.000 1.025 178 N CA 0.873 53.826 53.050 -0.162 0.000 0.888 178 N CB -0.109 38.304 38.487 -0.124 0.000 0.965 178 N HN 0.396 nan 8.380 nan 0.000 0.438 179 Q N -0.213 119.422 119.800 -0.274 0.000 2.403 179 Q HA 0.139 4.480 4.340 0.000 0.000 0.203 179 Q C 0.737 176.647 176.000 -0.149 0.000 0.932 179 Q CA 0.067 55.723 55.803 -0.244 0.000 0.945 179 Q CB 0.079 28.600 28.738 -0.362 0.000 1.045 179 Q HN 0.396 nan 8.270 nan 0.000 0.511 180 G N 1.193 109.904 108.800 -0.149 0.000 2.179 180 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 180 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 180 G C 0.751 175.628 174.900 -0.039 0.000 1.010 180 G CA 0.813 45.834 45.100 -0.133 0.000 0.736 180 G HN 0.381 nan 8.290 nan 0.000 0.513 181 M N -0.392 119.190 119.600 -0.030 0.000 2.514 181 M HA 0.464 4.944 4.480 0.000 0.000 0.258 181 M C 1.105 177.470 176.300 0.108 0.000 1.119 181 M CA 1.392 56.724 55.300 0.053 0.000 1.111 181 M CB 0.419 33.016 32.600 -0.005 0.000 1.390 181 M HN 0.790 nan 8.290 nan 0.000 0.475 182 A N -0.612 122.231 122.820 0.038 0.000 2.612 182 A HA 0.608 4.928 4.320 0.000 0.000 0.293 182 A C 0.018 177.572 177.584 -0.050 0.000 1.075 182 A CA -0.712 51.366 52.037 0.068 0.000 0.680 182 A CB 1.168 20.205 19.000 0.062 0.000 1.279 182 A HN 0.049 nan 8.150 nan 0.000 0.411 183 M N -0.468 119.112 119.600 -0.032 0.000 2.466 183 M HA 0.243 4.723 4.480 0.000 0.000 0.265 183 M C -0.546 175.436 176.300 -0.531 0.000 1.122 183 M CA 1.469 56.592 55.300 -0.295 0.000 1.157 183 M CB -0.737 31.760 32.600 -0.173 0.000 1.352 183 M HN 0.692 nan 8.290 nan 0.000 0.464 184 Y N -1.223 119.084 120.300 0.011 0.000 2.705 184 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 184 Y C -0.819 175.101 175.900 0.034 0.000 1.221 184 Y CA -1.968 56.136 58.100 0.007 0.000 1.059 184 Y CB 0.776 39.186 38.460 -0.082 0.000 1.298 184 Y HN 0.223 nan 8.280 nan 0.000 0.459 185 W N 0.103 121.367 121.300 -0.061 0.000 3.031 185 W HA 0.898 5.558 4.660 0.000 0.000 0.337 185 W C -1.140 175.144 176.519 -0.391 0.000 1.187 185 W CA -1.475 55.724 57.345 -0.244 0.000 1.166 185 W CB 1.494 30.859 29.460 -0.158 0.000 1.437 185 W HN 0.813 nan 8.180 nan 0.000 0.551 186 G N 0.698 109.114 108.800 -0.639 0.000 2.766 186 G HA2 0.669 4.629 3.960 0.000 0.000 0.288 186 G HA3 0.669 4.629 3.960 0.000 0.000 0.288 186 G C -1.193 173.484 174.900 -0.373 0.000 1.408 186 G CA -0.613 44.005 45.100 -0.803 0.000 0.852 186 G HN 0.729 nan 8.290 nan 0.000 0.487 187 T N -2.692 111.656 114.554 -0.343 0.000 2.940 187 T HA 0.778 5.128 4.350 0.000 0.000 0.288 187 T C -0.461 174.159 174.700 -0.133 0.000 1.045 187 T CA -0.828 60.916 62.100 -0.592 0.000 1.018 187 T CB 1.904 69.923 68.868 -1.415 0.000 1.151 187 T HN 1.152 nan 8.240 nan 0.000 0.529 188 S N -0.165 115.452 115.700 -0.138 0.000 2.603 188 S HA 0.464 4.934 4.470 0.000 0.000 0.274 188 S C -0.376 174.396 174.600 0.288 0.000 1.168 188 S CA -0.756 57.507 58.200 0.105 0.000 0.963 188 S CB 0.490 63.720 63.200 0.051 0.000 1.078 188 S HN 0.936 nan 8.310 nan 0.000 0.477 189 R N 0.802 121.481 120.500 0.299 0.000 3.776 189 R HA -0.154 4.186 4.340 0.000 0.000 0.312 189 R C -1.302 175.225 176.300 0.380 0.000 1.181 189 R CA 1.055 57.336 56.100 0.300 0.000 0.836 189 R CB -1.827 28.618 30.300 0.241 0.000 1.324 189 R HN 0.516 nan 8.270 nan 0.000 0.501 190 W N 1.142 122.483 121.300 0.068 0.000 2.448 190 W HA 0.416 5.076 4.660 0.000 0.000 0.339 190 W C 1.015 177.560 176.519 0.044 0.000 1.124 190 W CA -0.524 56.857 57.345 0.060 0.000 1.262 190 W CB 0.920 30.428 29.460 0.080 0.000 1.251 190 W HN 0.088 nan 8.180 nan 0.000 0.597 191 S N 0.162 115.998 115.700 0.228 0.000 2.632 191 S HA 0.218 4.688 4.470 0.000 0.000 0.267 191 S C 0.972 175.666 174.600 0.158 0.000 1.276 191 S CA -0.283 58.001 58.200 0.140 0.000 0.998 191 S CB 1.399 64.642 63.200 0.072 0.000 0.953 191 S HN 0.380 nan 8.310 nan 0.000 0.547 192 S N 1.201 116.961 115.700 0.100 0.000 2.365 192 S HA -0.167 4.303 4.470 0.000 0.000 0.225 192 S C 1.891 176.551 174.600 0.099 0.000 1.039 192 S CA 1.608 59.858 58.200 0.083 0.000 1.033 192 S CB -0.592 62.634 63.200 0.043 0.000 0.887 192 S HN 0.761 nan 8.310 nan 0.000 0.447 193 M N 1.565 121.215 119.600 0.083 0.000 2.108 193 M HA -0.146 4.334 4.480 0.000 0.000 0.261 193 M C 1.824 178.194 176.300 0.116 0.000 1.066 193 M CA 1.717 57.065 55.300 0.080 0.000 1.107 193 M CB -0.738 31.892 32.600 0.051 0.000 1.356 193 M HN 0.338 nan 8.290 nan 0.000 0.406 194 E N 0.255 120.534 120.200 0.130 0.000 2.077 194 E HA -0.188 4.162 4.350 0.000 0.000 0.193 194 E C 2.050 178.891 176.600 0.402 0.000 0.989 194 E CA 1.628 58.123 56.400 0.157 0.000 0.800 194 E CB -0.223 29.482 29.700 0.007 0.000 0.746 194 E HN 0.581 nan 8.360 nan 0.000 0.452 195 I N 0.518 121.355 120.570 0.444 0.000 2.226 195 I HA -0.280 3.890 4.170 0.000 0.000 0.245 195 I C 2.563 178.841 176.117 0.268 0.000 1.100 195 I CA 0.861 62.387 61.300 0.377 0.000 1.374 195 I CB -0.148 37.962 38.000 0.183 0.000 1.057 195 I HN 0.182 nan 8.210 nan 0.000 0.413 196 M N 0.953 120.671 119.600 0.196 0.000 2.159 196 M HA -0.245 4.235 4.480 0.000 0.000 0.263 196 M C 2.174 178.613 176.300 0.232 0.000 1.063 196 M CA 1.825 57.230 55.300 0.175 0.000 1.110 196 M CB -0.511 32.151 32.600 0.104 0.000 1.374 196 M HN 0.180 nan 8.290 nan 0.000 0.411 197 E N -0.595 119.733 120.200 0.212 0.000 2.110 197 E HA -0.195 4.155 4.350 0.000 0.000 0.193 197 E C 1.802 178.554 176.600 0.254 0.000 0.988 197 E CA 1.279 57.795 56.400 0.194 0.000 0.804 197 E CB -0.156 29.631 29.700 0.146 0.000 0.745 197 E HN 0.603 nan 8.360 nan 0.000 0.458 198 A N 0.422 123.460 122.820 0.363 0.000 1.877 198 A HA -0.204 4.116 4.320 0.000 0.000 0.216 198 A C 2.058 179.830 177.584 0.315 0.000 1.186 198 A CA 1.471 53.768 52.037 0.434 0.000 0.620 198 A CB -1.025 18.334 19.000 0.600 0.000 0.822 198 A HN 0.574 nan 8.150 nan 0.000 0.443 199 Y N 0.762 121.161 120.300 0.166 0.000 2.165 199 Y HA -0.203 4.347 4.550 0.000 0.000 0.286 199 Y C 2.956 178.908 175.900 0.086 0.000 1.155 199 Y CA 1.801 59.960 58.100 0.097 0.000 1.164 199 Y CB -0.466 38.018 38.460 0.040 0.000 0.978 199 Y HN 0.336 nan 8.280 nan 0.000 0.513 200 S N -0.911 114.881 115.700 0.153 0.000 2.353 200 S HA -0.204 4.266 4.470 0.000 0.000 0.222 200 S C 2.122 176.702 174.600 -0.033 0.000 1.035 200 S CA 1.766 59.997 58.200 0.051 0.000 1.025 200 S CB -0.956 62.301 63.200 0.097 0.000 0.902 200 S HN 0.311 nan 8.310 nan 0.000 0.440 201 V N 2.267 122.222 119.914 0.069 0.000 2.287 201 V HA -0.203 3.917 4.120 0.000 0.000 0.248 201 V C 2.898 179.051 176.094 0.098 0.000 1.053 201 V CA 1.972 64.354 62.300 0.137 0.000 1.027 201 V CB -1.452 30.516 31.823 0.242 0.000 0.646 201 V HN 0.649 nan 8.190 nan 0.000 0.447 202 A N -0.198 122.646 122.820 0.040 0.000 1.883 202 A HA -0.223 4.097 4.320 0.000 0.000 0.217 202 A C 2.302 179.811 177.584 -0.124 0.000 1.186 202 A CA 1.721 53.753 52.037 -0.007 0.000 0.624 202 A CB -0.473 18.509 19.000 -0.030 0.000 0.822 202 A HN 0.415 nan 8.150 nan 0.000 0.444 203 R N -0.412 119.913 120.500 -0.292 0.000 2.115 203 R HA -0.114 4.227 4.340 0.000 0.000 0.230 203 R C 2.282 178.453 176.300 -0.215 0.000 1.111 203 R CA 1.564 57.501 56.100 -0.272 0.000 0.976 203 R CB -0.910 29.184 30.300 -0.344 0.000 0.870 203 R HN 0.891 nan 8.270 nan 0.000 0.445 204 Q N -0.485 119.140 119.800 -0.292 0.000 2.123 204 Q HA -0.051 4.289 4.340 0.000 0.000 0.199 204 Q C 0.687 176.327 176.000 -0.600 0.000 0.966 204 Q CA 1.340 56.844 55.803 -0.499 0.000 0.845 204 Q CB 0.110 28.402 28.738 -0.743 0.000 0.907 204 Q HN 0.321 nan 8.270 nan 0.000 0.439 205 F N 0.137 120.066 119.950 -0.034 0.000 2.653 205 F HA 0.298 4.825 4.527 0.000 0.000 0.304 205 F C 0.083 175.865 175.800 -0.030 0.000 1.092 205 F CA -0.180 57.804 58.000 -0.027 0.000 1.279 205 F CB 0.212 39.199 39.000 -0.022 0.000 1.044 205 F HN 0.117 nan 8.300 nan 0.000 0.564 206 N N 1.827 120.560 118.700 0.056 0.000 2.746 206 N HA -0.175 4.565 4.740 0.000 0.000 0.250 206 N C -0.714 174.825 175.510 0.049 0.000 1.055 206 N CA -0.269 52.796 53.050 0.026 0.000 0.699 206 N CB -0.741 37.762 38.487 0.026 0.000 0.919 206 N HN 0.244 nan 8.380 nan 0.000 0.548 207 L N 0.350 121.609 121.223 0.060 0.000 2.421 207 L HA 0.628 4.968 4.340 0.000 0.000 0.267 207 L C 0.747 177.659 176.870 0.070 0.000 1.036 207 L CA -1.160 53.721 54.840 0.069 0.000 0.829 207 L CB 0.847 42.963 42.059 0.095 0.000 1.437 207 L HN 0.057 nan 8.230 nan 0.000 0.488 208 I N 1.350 121.995 120.570 0.124 0.000 2.315 208 I HA 0.251 4.421 4.170 0.000 0.000 0.291 208 I C -2.187 174.143 176.117 0.356 0.000 1.006 208 I CA -1.723 59.690 61.300 0.189 0.000 1.265 208 I CB 1.351 39.473 38.000 0.204 0.000 1.387 208 I HN 0.201 nan 8.210 nan 0.000 0.475 209 P HA 0.199 nan 4.420 nan 0.000 0.272 209 P C -2.544 174.678 177.300 -0.130 0.000 1.240 209 P CA -1.105 62.078 63.100 0.139 0.000 0.791 209 P CB -0.036 31.738 31.700 0.124 0.000 0.978 210 P HA 0.202 nan 4.420 nan 0.000 0.278 210 P C 0.287 177.234 177.300 -0.588 0.000 1.238 210 P CA -0.091 62.244 63.100 -1.274 0.000 0.794 210 P CB 0.277 31.156 31.700 -1.368 0.000 0.955 211 I N -1.158 119.093 120.570 -0.533 0.000 4.070 211 I HA 0.380 4.550 4.170 0.000 0.000 0.328 211 I C 0.097 176.063 176.117 -0.252 0.000 1.298 211 I CA 0.058 61.184 61.300 -0.289 0.000 1.173 211 I CB 0.254 38.121 38.000 -0.221 0.000 1.051 211 I HN 0.214 nan 8.210 nan 0.000 0.409 212 C N 0.972 120.087 119.300 -0.308 0.000 3.285 212 C HA 0.663 5.123 4.460 0.000 0.000 0.325 212 C C -1.563 173.394 174.990 -0.055 0.000 1.304 212 C CA -0.385 58.552 59.018 -0.135 0.000 1.319 212 C CB 1.745 29.463 27.740 -0.036 0.000 1.640 212 C HN 0.507 nan 8.230 nan 0.000 0.477 213 E N 2.355 122.568 120.200 0.022 0.000 2.224 213 E HA 0.423 4.773 4.350 0.000 0.000 0.265 213 E C -1.165 175.479 176.600 0.073 0.000 0.878 213 E CA 0.033 56.454 56.400 0.036 0.000 0.759 213 E CB 1.443 31.127 29.700 -0.027 0.000 1.164 213 E HN 0.676 nan 8.360 nan 0.000 0.414 214 Q N 2.902 122.745 119.800 0.072 0.000 2.406 214 Q HA 0.594 4.934 4.340 0.000 0.000 0.242 214 Q C -1.136 175.026 176.000 0.269 0.000 1.036 214 Q CA -0.548 55.291 55.803 0.059 0.000 0.904 214 Q CB 1.182 29.769 28.738 -0.252 0.000 1.244 214 Q HN 0.618 nan 8.270 nan 0.000 0.478 215 A N 3.206 126.079 122.820 0.088 0.000 2.337 215 A HA 0.374 4.694 4.320 0.000 0.000 0.331 215 A C -0.576 176.513 177.584 -0.825 0.000 1.137 215 A CA -0.706 51.244 52.037 -0.144 0.000 0.807 215 A CB 1.162 20.071 19.000 -0.152 0.000 1.250 215 A HN 0.757 nan 8.150 nan 0.000 0.468 216 E N 0.306 119.712 120.200 -1.324 0.000 2.360 216 E HA 0.322 4.672 4.350 0.000 0.000 0.269 216 E C -1.765 174.465 176.600 -0.616 0.000 1.022 216 E CA 0.105 55.480 56.400 -1.709 0.000 0.887 216 E CB 0.454 29.139 29.700 -1.692 0.000 0.990 216 E HN 0.539 nan 8.360 nan 0.000 0.426 217 Y N 4.458 124.426 120.300 -0.554 0.000 2.313 217 Y HA 0.272 4.822 4.550 0.000 0.000 0.320 217 Y C -1.643 174.211 175.900 -0.077 0.000 1.171 217 Y CA -0.523 57.384 58.100 -0.322 0.000 1.093 217 Y CB 0.712 39.041 38.460 -0.218 0.000 1.224 217 Y HN 0.786 nan 8.280 nan 0.000 0.421 218 H N 2.147 121.069 119.070 -0.246 0.000 2.967 218 H HA 0.389 4.945 4.556 0.000 0.000 0.318 218 H C 0.076 175.283 175.328 -0.203 0.000 1.375 218 H CA -1.058 54.888 56.048 -0.170 0.000 1.132 218 H CB 0.629 30.387 29.762 -0.008 0.000 1.848 218 H HN 0.476 nan 8.280 nan 0.000 0.524 219 M N -0.321 119.111 119.600 -0.281 0.000 2.419 219 M HA -0.068 4.412 4.480 0.000 0.000 0.260 219 M C 0.010 175.911 176.300 -0.664 0.000 1.073 219 M CA 1.991 56.749 55.300 -0.903 0.000 1.056 219 M CB -0.358 31.513 32.600 -1.214 0.000 1.394 219 M HN 0.457 nan 8.290 nan 0.000 0.444 220 F N -1.391 118.686 119.950 0.212 0.000 2.654 220 F HA 0.277 4.805 4.527 0.000 0.000 0.303 220 F C 0.404 176.258 175.800 0.091 0.000 1.099 220 F CA -0.328 57.773 58.000 0.167 0.000 1.270 220 F CB 0.450 39.554 39.000 0.173 0.000 1.024 220 F HN -0.040 nan 8.300 nan 0.000 0.548 221 Q N 0.586 120.325 119.800 -0.102 0.000 2.709 221 Q HA 0.389 4.729 4.340 0.000 0.000 0.232 221 Q C 0.092 176.044 176.000 -0.080 0.000 0.856 221 Q CA -0.003 55.668 55.803 -0.219 0.000 0.788 221 Q CB 0.772 29.128 28.738 -0.636 0.000 1.386 221 Q HN 0.341 nan 8.270 nan 0.000 0.453 222 R N 1.246 121.782 120.500 0.061 0.000 2.350 222 R HA 0.167 4.507 4.340 0.000 0.000 0.199 222 R C 1.222 177.574 176.300 0.087 0.000 0.876 222 R CA -0.267 55.955 56.100 0.204 0.000 1.062 222 R CB 0.275 30.712 30.300 0.228 0.000 1.263 222 R HN 0.375 nan 8.270 nan 0.000 0.641 223 E N 2.547 122.766 120.200 0.031 0.000 2.068 223 E HA -0.295 4.055 4.350 0.000 0.000 0.207 223 E C 1.627 178.202 176.600 -0.043 0.000 1.032 223 E CA 1.806 58.203 56.400 -0.006 0.000 0.839 223 E CB 0.039 29.744 29.700 0.009 0.000 0.758 223 E HN 0.158 nan 8.360 nan 0.000 0.457 224 K N -0.142 120.228 120.400 -0.050 0.000 2.009 224 K HA -0.134 4.186 4.320 0.000 0.000 0.210 224 K C 2.265 178.780 176.600 -0.141 0.000 1.049 224 K CA 1.720 57.962 56.287 -0.075 0.000 0.929 224 K CB -0.106 32.354 32.500 -0.068 0.000 0.714 224 K HN 0.029 nan 8.250 nan 0.000 0.440 225 V N 1.247 121.025 119.914 -0.227 0.000 2.453 225 V HA -0.171 3.949 4.120 0.000 0.000 0.247 225 V C 1.866 177.732 176.094 -0.381 0.000 1.048 225 V CA 1.780 63.836 62.300 -0.407 0.000 1.049 225 V CB -0.311 31.007 31.823 -0.842 0.000 0.672 225 V HN 0.370 nan 8.190 nan 0.000 0.457 226 E N -0.694 119.341 120.200 -0.275 0.000 2.170 226 E HA -0.058 4.292 4.350 0.000 0.000 0.191 226 E C 2.024 178.529 176.600 -0.158 0.000 0.981 226 E CA 0.944 57.214 56.400 -0.216 0.000 0.830 226 E CB 0.332 29.950 29.700 -0.137 0.000 0.775 226 E HN 0.467 nan 8.360 nan 0.000 0.470 227 V N 0.293 120.134 119.914 -0.122 0.000 2.806 227 V HA -0.065 4.055 4.120 0.000 0.000 0.239 227 V C 1.893 177.951 176.094 -0.060 0.000 1.113 227 V CA 0.746 62.995 62.300 -0.085 0.000 1.137 227 V CB -0.018 31.767 31.823 -0.064 0.000 0.865 227 V HN 0.083 nan 8.190 nan 0.000 0.482 228 Q N -0.264 119.499 119.800 -0.061 0.000 2.089 228 Q HA -0.033 4.307 4.340 0.000 0.000 0.195 228 Q C 2.241 178.213 176.000 -0.047 0.000 0.963 228 Q CA 1.055 56.834 55.803 -0.039 0.000 0.834 228 Q CB -0.150 28.572 28.738 -0.026 0.000 0.906 228 Q HN 0.338 nan 8.270 nan 0.000 0.452 229 L N 0.921 122.094 121.223 -0.083 0.000 2.043 229 L HA -0.150 4.190 4.340 0.000 0.000 0.212 229 L C -0.780 176.050 176.870 -0.068 0.000 1.075 229 L CA 1.989 56.775 54.840 -0.090 0.000 0.752 229 L CB -1.497 40.470 42.059 -0.153 0.000 0.891 229 L HN 0.136 nan 8.230 nan 0.000 0.432 230 P HA -0.170 nan 4.420 nan 0.000 0.216 230 P C 1.523 178.871 177.300 0.079 0.000 1.150 230 P CA 0.940 64.023 63.100 -0.029 0.000 0.837 230 P CB 0.188 31.878 31.700 -0.017 0.000 0.786 231 E N -0.245 119.990 120.200 0.058 0.000 2.058 231 E HA -0.160 4.190 4.350 0.000 0.000 0.194 231 E C 1.851 178.465 176.600 0.023 0.000 0.997 231 E CA 1.237 57.675 56.400 0.065 0.000 0.801 231 E CB -1.106 28.607 29.700 0.022 0.000 0.746 231 E HN 0.145 nan 8.360 nan 0.000 0.450 232 L N -0.421 120.795 121.223 -0.013 0.000 2.141 232 L HA -0.091 4.249 4.340 0.000 0.000 0.209 232 L C 2.236 179.048 176.870 -0.096 0.000 1.094 232 L CA 0.734 55.538 54.840 -0.062 0.000 0.763 232 L CB -0.428 41.600 42.059 -0.052 0.000 0.908 232 L HN 0.183 nan 8.230 nan 0.000 0.437 233 F N 0.516 120.337 119.950 -0.215 0.000 2.075 233 F HA -0.236 4.291 4.527 0.000 0.000 0.297 233 F C 2.772 178.387 175.800 -0.308 0.000 1.113 233 F CA 1.716 59.535 58.000 -0.301 0.000 1.218 233 F CB -0.320 38.427 39.000 -0.422 0.000 0.984 233 F HN 0.102 nan 8.300 nan 0.000 0.472 234 H N 0.507 119.480 119.070 -0.162 0.000 2.357 234 H HA -0.050 4.506 4.556 0.000 0.000 0.301 234 H C 2.192 177.363 175.328 -0.262 0.000 1.082 234 H CA 1.611 57.513 56.048 -0.244 0.000 1.342 234 H CB -0.340 29.393 29.762 -0.048 0.000 1.389 234 H HN 0.347 nan 8.280 nan 0.000 0.511 235 K N 0.619 120.958 120.400 -0.103 0.000 2.031 235 K HA -0.004 4.316 4.320 0.000 0.000 0.205 235 K C 1.682 178.097 176.600 -0.308 0.000 1.049 235 K CA 1.482 57.669 56.287 -0.167 0.000 0.939 235 K CB 0.222 32.641 32.500 -0.136 0.000 0.717 235 K HN 0.331 nan 8.250 nan 0.000 0.438 236 I N -4.275 116.068 120.570 -0.379 0.000 3.817 236 I HA 0.399 4.569 4.170 0.000 0.000 0.325 236 I C 0.402 176.297 176.117 -0.369 0.000 1.550 236 I CA -0.233 60.755 61.300 -0.519 0.000 1.100 236 I CB 0.893 38.376 38.000 -0.863 0.000 1.216 236 I HN 0.214 nan 8.210 nan 0.000 0.481 237 G N 1.856 110.403 108.800 -0.422 0.000 2.180 237 G HA2 -0.243 3.717 3.960 0.000 0.000 0.263 237 G HA3 -0.243 3.717 3.960 0.000 0.000 0.263 237 G C 0.243 175.015 174.900 -0.213 0.000 0.989 237 G CA 0.382 45.217 45.100 -0.441 0.000 0.692 237 G HN 0.373 nan 8.290 nan 0.000 0.526 238 V N 0.941 120.763 119.914 -0.152 0.000 2.521 238 V HA 0.534 4.654 4.120 0.000 0.000 0.286 238 V C 1.397 177.519 176.094 0.046 0.000 1.034 238 V CA 0.409 62.663 62.300 -0.078 0.000 1.045 238 V CB 1.018 32.778 31.823 -0.106 0.000 0.974 238 V HN 0.636 nan 8.190 nan 0.000 0.480 239 G N 3.291 112.098 108.800 0.011 0.000 2.502 239 G HA2 0.656 4.616 3.960 0.000 0.000 0.305 239 G HA3 0.656 4.616 3.960 0.000 0.000 0.305 239 G C -0.483 174.380 174.900 -0.062 0.000 1.190 239 G CA -0.234 44.865 45.100 -0.001 0.000 0.933 239 G HN 1.101 nan 8.290 nan 0.000 0.503 240 A N 0.682 123.432 122.820 -0.117 0.000 2.318 240 A HA 0.684 5.004 4.320 0.000 0.000 0.317 240 A C -0.360 177.161 177.584 -0.104 0.000 1.159 240 A CA -0.563 51.400 52.037 -0.124 0.000 0.799 240 A CB 1.124 20.000 19.000 -0.207 0.000 1.194 240 A HN 0.726 nan 8.150 nan 0.000 0.479 241 M N 4.017 123.590 119.600 -0.045 0.000 2.125 241 M HA 0.428 4.909 4.480 0.000 0.000 0.321 241 M C -0.009 176.294 176.300 0.005 0.000 0.983 241 M CA -0.219 55.069 55.300 -0.021 0.000 0.934 241 M CB 1.348 33.960 32.600 0.019 0.000 1.542 241 M HN 0.824 nan 8.290 nan 0.000 0.424 242 T N 2.678 117.235 114.554 0.006 0.000 2.934 242 T HA 0.710 5.060 4.350 0.000 0.000 0.283 242 T C -0.671 174.140 174.700 0.184 0.000 1.005 242 T CA -0.666 61.452 62.100 0.029 0.000 1.041 242 T CB 1.044 69.940 68.868 0.046 0.000 1.042 242 T HN 0.830 nan 8.240 nan 0.000 0.505 243 W N -1.368 119.975 121.300 0.071 0.000 3.017 243 W HA 0.576 5.236 4.660 0.000 0.000 0.341 243 W C -0.597 176.027 176.519 0.175 0.000 1.180 243 W CA -1.280 56.120 57.345 0.090 0.000 1.097 243 W CB 0.125 29.609 29.460 0.039 0.000 1.468 243 W HN 0.826 nan 8.180 nan 0.000 0.584 244 S N 0.818 116.880 115.700 0.603 0.000 3.608 244 S HA -0.171 4.299 4.470 0.000 0.000 0.382 244 S C -1.787 173.033 174.600 0.367 0.000 0.945 244 S CA 0.707 59.220 58.200 0.522 0.000 1.256 244 S CB -1.422 62.204 63.200 0.710 0.000 0.913 244 S HN 0.401 nan 8.310 nan 0.000 0.518 245 P HA -0.031 nan 4.420 nan 0.000 0.219 245 P C 0.889 178.295 177.300 0.178 0.000 1.146 245 P CA 0.926 64.151 63.100 0.208 0.000 0.808 245 P CB 0.139 31.936 31.700 0.162 0.000 0.779 246 L N -2.407 118.904 121.223 0.147 0.000 2.910 246 L HA 0.442 4.782 4.340 0.000 0.000 0.252 246 L C 0.536 177.400 176.870 -0.010 0.000 1.195 246 L CA -0.389 54.493 54.840 0.071 0.000 1.003 246 L CB -0.438 41.669 42.059 0.079 0.000 1.328 246 L HN -0.127 nan 8.230 nan 0.000 0.540 247 A N -1.159 121.620 122.820 -0.069 0.000 2.610 247 A HA -0.294 4.026 4.320 0.000 0.000 0.299 247 A C 1.218 178.827 177.584 0.042 0.000 1.487 247 A CA 0.512 52.431 52.037 -0.198 0.000 0.743 247 A CB -2.213 16.432 19.000 -0.591 0.000 1.070 247 A HN 0.678 nan 8.150 nan 0.000 0.439 248 C N -3.816 115.600 119.300 0.194 0.000 4.473 248 C HA -0.011 4.449 4.460 0.000 0.000 0.272 248 C C 2.617 177.660 174.990 0.088 0.000 1.434 248 C CA 1.793 60.922 59.018 0.186 0.000 1.761 248 C CB -1.776 26.084 27.740 0.200 0.000 1.564 248 C HN 2.938 nan 8.230 nan 0.000 0.725 249 G N -1.177 107.677 108.800 0.090 0.000 2.284 249 G HA2 -0.209 3.751 3.960 0.000 0.000 0.201 249 G HA3 -0.209 3.751 3.960 0.000 0.000 0.201 249 G C 0.490 175.503 174.900 0.189 0.000 0.998 249 G CA 0.297 45.475 45.100 0.130 0.000 0.651 249 G HN 0.548 nan 8.290 nan 0.000 0.489 250 I N 1.163 121.774 120.570 0.068 0.000 2.335 250 I HA -0.176 3.994 4.170 0.000 0.000 0.251 250 I C 2.501 178.624 176.117 0.009 0.000 1.129 250 I CA 1.620 62.908 61.300 -0.020 0.000 1.402 250 I CB -0.239 37.623 38.000 -0.231 0.000 1.069 250 I HN 0.161 nan 8.210 nan 0.000 0.424 251 V N 0.464 120.379 119.914 0.002 0.000 3.461 251 V HA -0.108 4.013 4.120 0.000 0.000 0.267 251 V C 2.282 178.401 176.094 0.042 0.000 1.186 251 V CA 1.494 63.816 62.300 0.036 0.000 1.154 251 V CB -0.471 31.376 31.823 0.039 0.000 0.802 251 V HN 0.552 nan 8.190 nan 0.000 0.474 252 S N 0.216 115.945 115.700 0.048 0.000 2.527 252 S HA 0.178 4.648 4.470 0.000 0.000 0.222 252 S C 1.822 176.432 174.600 0.016 0.000 0.985 252 S CA 0.756 58.971 58.200 0.026 0.000 0.921 252 S CB 0.215 63.423 63.200 0.014 0.000 0.772 252 S HN 1.039 nan 8.310 nan 0.000 0.529 253 G N 2.768 111.594 108.800 0.044 0.000 2.184 253 G HA2 -0.399 3.561 3.960 0.000 0.000 0.264 253 G HA3 -0.399 3.561 3.960 0.000 0.000 0.264 253 G C 0.717 175.615 174.900 -0.003 0.000 0.975 253 G CA 0.531 45.653 45.100 0.035 0.000 0.642 253 G HN 0.793 nan 8.290 nan 0.000 0.536 254 K N -0.470 119.885 120.400 -0.074 0.000 2.589 254 K HA -0.023 4.297 4.320 0.000 0.000 0.195 254 K C 0.820 177.129 176.600 -0.484 0.000 1.040 254 K CA 1.318 57.433 56.287 -0.286 0.000 0.950 254 K CB -0.218 32.046 32.500 -0.395 0.000 0.781 254 K HN 0.465 nan 8.250 nan 0.000 0.486 255 Y N 0.146 120.407 120.300 -0.064 0.000 2.751 255 Y HA 0.257 4.807 4.550 0.000 0.000 0.289 255 Y C 1.090 176.955 175.900 -0.058 0.000 1.110 255 Y CA 0.388 58.447 58.100 -0.068 0.000 1.251 255 Y CB 0.465 38.873 38.460 -0.085 0.000 1.178 255 Y HN 0.410 nan 8.280 nan 0.000 0.540 256 D N -1.632 118.775 120.400 0.012 0.000 1.089 256 D HA -0.039 4.601 4.640 0.000 0.000 0.802 256 D C 0.637 176.926 176.300 -0.018 0.000 0.714 256 D CA 0.508 54.510 54.000 0.003 0.000 0.979 256 D CB -0.803 40.008 40.800 0.018 0.000 2.669 256 D HN -0.090 nan 8.370 nan 0.000 0.289 257 S N 0.596 116.286 115.700 -0.017 0.000 2.740 257 S HA 0.548 5.018 4.470 0.000 0.000 0.244 257 S C 0.580 175.161 174.600 -0.031 0.000 1.101 257 S CA 0.851 59.037 58.200 -0.022 0.000 1.123 257 S CB -0.113 63.081 63.200 -0.010 0.000 1.012 257 S HN 1.153 nan 8.310 nan 0.000 0.491 258 G N 1.049 109.814 108.800 -0.057 0.000 2.562 258 G HA2 0.634 4.594 3.960 0.000 0.000 0.275 258 G HA3 0.634 4.594 3.960 0.000 0.000 0.275 258 G C 0.307 175.168 174.900 -0.064 0.000 1.196 258 G CA 0.033 45.090 45.100 -0.070 0.000 0.908 258 G HN 0.755 nan 8.290 nan 0.000 0.524 259 I N -0.629 119.907 120.570 -0.056 0.000 2.886 259 I HA 0.814 4.984 4.170 0.000 0.000 0.299 259 I C -0.724 175.359 176.117 -0.056 0.000 1.044 259 I CA -1.362 59.912 61.300 -0.043 0.000 1.310 259 I CB -0.033 37.952 38.000 -0.025 0.000 1.441 259 I HN 0.866 nan 8.210 nan 0.000 0.578 260 P HA 0.593 nan 4.420 nan 0.000 0.261 260 P C -1.462 175.811 177.300 -0.045 0.000 1.203 260 P CA 0.595 63.669 63.100 -0.043 0.000 0.767 260 P CB -0.727 30.957 31.700 -0.027 0.000 0.785 261 P HA 0.750 nan 4.420 nan 0.000 0.283 261 P C -1.165 176.084 177.300 -0.085 0.000 0.928 261 P CA 0.473 63.534 63.100 -0.064 0.000 1.249 261 P CB 0.203 31.864 31.700 -0.064 0.000 1.440 262 Y N -1.973 118.273 120.300 -0.090 0.000 2.654 262 Y HA 0.915 5.465 4.550 0.000 0.000 0.328 262 Y C 0.691 176.509 175.900 -0.136 0.000 1.174 262 Y CA 0.012 58.050 58.100 -0.102 0.000 1.293 262 Y CB 0.341 38.750 38.460 -0.085 0.000 1.464 262 Y HN 1.066 nan 8.280 nan 0.000 0.559 263 S N 0.066 115.686 115.700 -0.133 0.000 2.478 263 S HA 0.551 5.021 4.470 0.000 0.000 0.312 263 S C 0.802 175.326 174.600 -0.126 0.000 1.094 263 S CA -0.377 57.740 58.200 -0.138 0.000 1.081 263 S CB 1.168 64.290 63.200 -0.130 0.000 1.007 263 S HN 0.848 nan 8.310 nan 0.000 0.475 264 R N 1.973 122.400 120.500 -0.122 0.000 2.128 264 R HA 0.194 4.534 4.340 0.000 0.000 0.211 264 R C 1.985 178.138 176.300 -0.246 0.000 1.067 264 R CA 1.345 57.284 56.100 -0.267 0.000 1.010 264 R CB -0.258 29.833 30.300 -0.348 0.000 0.922 264 R HN 0.724 nan 8.270 nan 0.000 0.457 265 A N 0.493 123.265 122.820 -0.079 0.000 2.084 265 A HA -0.123 4.197 4.320 0.000 0.000 0.221 265 A C 1.950 179.485 177.584 -0.081 0.000 1.161 265 A CA 2.032 53.999 52.037 -0.118 0.000 0.653 265 A CB -0.607 18.359 19.000 -0.056 0.000 0.802 265 A HN 0.569 nan 8.150 nan 0.000 0.457 266 S N -1.654 114.014 115.700 -0.053 0.000 2.574 266 S HA 0.610 5.080 4.470 0.000 0.000 0.242 266 S C 0.402 174.972 174.600 -0.050 0.000 0.982 266 S CA 0.352 58.528 58.200 -0.040 0.000 0.977 266 S CB -1.005 62.178 63.200 -0.027 0.000 0.814 266 S HN 1.085 nan 8.310 nan 0.000 0.464 267 L N 1.137 122.311 121.223 -0.082 0.000 2.416 267 L HA 0.842 5.183 4.340 0.000 0.000 0.262 267 L C 0.704 177.630 176.870 0.093 0.000 1.093 267 L CA -1.394 53.403 54.840 -0.071 0.000 0.801 267 L CB 0.267 42.152 42.059 -0.290 0.000 1.191 267 L HN 0.427 nan 8.230 nan 0.000 0.459 268 K N 1.686 122.150 120.400 0.106 0.000 2.453 268 K HA 0.319 4.639 4.320 0.000 0.000 0.280 268 K C 0.711 177.466 176.600 0.258 0.000 1.045 268 K CA 0.416 56.789 56.287 0.143 0.000 1.059 268 K CB -0.360 32.198 32.500 0.097 0.000 0.901 268 K HN 2.443 nan 8.250 nan 0.000 0.475 269 G N 2.954 111.852 108.800 0.164 0.000 2.179 269 G HA2 -0.295 3.665 3.960 0.000 0.000 0.260 269 G HA3 -0.295 3.665 3.960 0.000 0.000 0.260 269 G C -0.259 174.645 174.900 0.007 0.000 0.977 269 G CA 0.366 45.515 45.100 0.082 0.000 0.641 269 G HN 0.637 nan 8.290 nan 0.000 0.533 270 Y N 0.743 121.059 120.300 0.028 0.000 2.801 270 Y HA 0.413 4.963 4.550 0.000 0.000 0.318 270 Y C 2.062 177.749 175.900 -0.355 0.000 1.073 270 Y CA 0.114 58.098 58.100 -0.193 0.000 1.360 270 Y CB 0.417 38.690 38.460 -0.312 0.000 1.220 270 Y HN 0.233 nan 8.280 nan 0.000 0.536 271 Q N 0.115 119.904 119.800 -0.019 0.000 2.135 271 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 271 Q C 2.062 178.025 176.000 -0.061 0.000 0.981 271 Q CA 2.043 57.832 55.803 -0.023 0.000 0.856 271 Q CB -0.441 28.326 28.738 0.048 0.000 0.902 271 Q HN 0.791 nan 8.270 nan 0.000 0.425 272 W N 0.033 121.334 121.300 0.001 0.000 2.358 272 W HA -0.147 4.513 4.660 0.000 0.000 0.303 272 W C 1.410 177.938 176.519 0.016 0.000 1.208 272 W CA 0.548 57.894 57.345 0.002 0.000 1.274 272 W CB -1.163 28.292 29.460 -0.008 0.000 1.138 272 W HN 0.215 nan 8.180 nan 0.000 0.515 273 L N 2.880 123.347 121.223 -1.259 0.000 2.017 273 L HA -0.097 4.243 4.340 0.000 0.000 0.208 273 L C 3.026 179.588 176.870 -0.514 0.000 1.073 273 L CA 3.990 58.164 54.840 -1.109 0.000 0.745 273 L CB -1.436 39.853 42.059 -1.282 0.000 0.894 273 L HN 0.090 nan 8.230 nan 0.000 0.432 274 K N -0.678 119.490 120.400 -0.385 0.000 2.032 274 K HA -0.203 4.117 4.320 0.000 0.000 0.209 274 K C 1.892 178.384 176.600 -0.179 0.000 1.048 274 K CA 1.930 58.071 56.287 -0.242 0.000 0.927 274 K CB -1.457 30.956 32.500 -0.145 0.000 0.712 274 K HN 0.600 nan 8.250 nan 0.000 0.441 275 D N 0.183 120.511 120.400 -0.120 0.000 2.092 275 D HA -0.151 4.489 4.640 0.000 0.000 0.193 275 D C 2.564 178.826 176.300 -0.064 0.000 0.994 275 D CA 2.520 56.487 54.000 -0.055 0.000 0.828 275 D CB -0.337 40.469 40.800 0.010 0.000 0.963 275 D HN 0.578 nan 8.370 nan 0.000 0.450 276 K N 1.284 121.646 120.400 -0.064 0.000 2.044 276 K HA -0.146 4.174 4.320 0.000 0.000 0.210 276 K C 2.257 178.775 176.600 -0.137 0.000 1.049 276 K CA 1.370 57.623 56.287 -0.056 0.000 0.927 276 K CB -1.267 31.227 32.500 -0.010 0.000 0.713 276 K HN 0.244 nan 8.250 nan 0.000 0.443 277 I N 0.295 120.729 120.570 -0.226 0.000 2.286 277 I HA -0.161 4.009 4.170 0.000 0.000 0.248 277 I C 2.210 178.217 176.117 -0.184 0.000 1.115 277 I CA 1.091 62.219 61.300 -0.287 0.000 1.392 277 I CB -0.064 37.645 38.000 -0.484 0.000 1.065 277 I HN 0.186 nan 8.210 nan 0.000 0.418 278 L N 0.331 121.473 121.223 -0.135 0.000 2.591 278 L HA 0.121 4.461 4.340 0.000 0.000 0.228 278 L C 1.593 178.426 176.870 -0.062 0.000 1.133 278 L CA -0.375 54.415 54.840 -0.084 0.000 0.880 278 L CB -0.767 41.254 42.059 -0.064 0.000 1.033 278 L HN 0.205 nan 8.230 nan 0.000 0.450 279 S N 0.625 116.286 115.700 -0.065 0.000 2.580 279 S HA 0.293 4.763 4.470 0.000 0.000 0.266 279 S C 1.553 176.128 174.600 -0.042 0.000 1.354 279 S CA 0.520 58.695 58.200 -0.042 0.000 1.008 279 S CB 0.282 63.462 63.200 -0.033 0.000 0.898 279 S HN 0.313 nan 8.310 nan 0.000 0.555 280 E N 0.107 120.292 120.200 -0.026 0.000 2.097 280 E HA -0.206 4.144 4.350 0.000 0.000 0.196 280 E C 1.730 178.313 176.600 -0.030 0.000 1.000 280 E CA 1.970 58.357 56.400 -0.022 0.000 0.804 280 E CB -0.841 28.853 29.700 -0.010 0.000 0.740 280 E HN 0.889 nan 8.360 nan 0.000 0.454 281 E N -0.530 119.651 120.200 -0.031 0.000 2.216 281 E HA 0.016 4.366 4.350 0.000 0.000 0.192 281 E C 2.428 178.975 176.600 -0.089 0.000 0.988 281 E CA 0.618 56.994 56.400 -0.041 0.000 0.834 281 E CB -0.370 29.316 29.700 -0.023 0.000 0.772 281 E HN 0.469 nan 8.360 nan 0.000 0.479 282 G N 0.441 109.181 108.800 -0.100 0.000 2.442 282 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 282 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 282 G C 1.807 176.620 174.900 -0.146 0.000 1.141 282 G CA 1.230 46.239 45.100 -0.152 0.000 0.763 282 G HN 0.377 nan 8.290 nan 0.000 0.554 283 R N 0.564 121.007 120.500 -0.094 0.000 2.090 283 R HA 0.134 4.474 4.340 0.000 0.000 0.228 283 R C 2.473 178.736 176.300 -0.061 0.000 1.110 283 R CA 1.548 57.607 56.100 -0.069 0.000 0.973 283 R CB -0.803 29.471 30.300 -0.044 0.000 0.869 283 R HN 0.519 nan 8.270 nan 0.000 0.440 284 R N 0.985 121.452 120.500 -0.055 0.000 2.080 284 R HA -0.206 4.135 4.340 0.000 0.000 0.236 284 R C 2.821 179.103 176.300 -0.031 0.000 1.137 284 R CA 2.035 58.119 56.100 -0.028 0.000 0.943 284 R CB -0.280 30.014 30.300 -0.010 0.000 0.846 284 R HN 0.824 nan 8.270 nan 0.000 0.431 285 Q N 0.331 120.058 119.800 -0.122 0.000 2.119 285 Q HA -0.201 4.139 4.340 0.000 0.000 0.201 285 Q C 1.952 177.850 176.000 -0.170 0.000 0.972 285 Q CA 1.240 56.898 55.803 -0.241 0.000 0.847 285 Q CB -0.186 28.012 28.738 -0.900 0.000 0.903 285 Q HN 0.132 nan 8.270 nan 0.000 0.433 286 Q N 1.024 120.728 119.800 -0.160 0.000 2.291 286 Q HA -0.026 4.314 4.340 0.000 0.000 0.205 286 Q C 1.843 177.828 176.000 -0.025 0.000 0.970 286 Q CA 1.609 57.358 55.803 -0.089 0.000 0.876 286 Q CB -0.304 28.387 28.738 -0.079 0.000 0.935 286 Q HN 0.534 nan 8.270 nan 0.000 0.455 287 A N 0.213 123.024 122.820 -0.014 0.000 1.874 287 A HA -0.106 4.214 4.320 0.000 0.000 0.214 287 A C 1.887 179.488 177.584 0.028 0.000 1.189 287 A CA 1.271 53.312 52.037 0.006 0.000 0.615 287 A CB -0.269 18.734 19.000 0.005 0.000 0.830 287 A HN 0.338 nan 8.150 nan 0.000 0.443 288 K N -0.068 120.369 120.400 0.061 0.000 2.097 288 K HA -0.038 4.282 4.320 0.000 0.000 0.206 288 K C 1.772 178.415 176.600 0.072 0.000 1.049 288 K CA 1.221 57.557 56.287 0.082 0.000 0.933 288 K CB -0.433 32.161 32.500 0.157 0.000 0.717 288 K HN 0.440 nan 8.250 nan 0.000 0.442 289 L N 1.352 122.633 121.223 0.096 0.000 2.081 289 L HA -0.286 4.054 4.340 0.000 0.000 0.212 289 L C 2.960 179.844 176.870 0.024 0.000 1.080 289 L CA 1.942 56.822 54.840 0.066 0.000 0.754 289 L CB -0.956 41.136 42.059 0.056 0.000 0.893 289 L HN 0.275 nan 8.230 nan 0.000 0.433 290 K N 0.493 120.904 120.400 0.019 0.000 2.063 290 K HA -0.239 4.081 4.320 0.000 0.000 0.208 290 K C 1.822 178.424 176.600 0.004 0.000 1.048 290 K CA 2.024 58.316 56.287 0.008 0.000 0.928 290 K CB -0.953 31.550 32.500 0.006 0.000 0.713 290 K HN 0.549 nan 8.250 nan 0.000 0.442 291 E N 0.113 120.316 120.200 0.005 0.000 2.106 291 E HA -0.012 4.338 4.350 0.000 0.000 0.192 291 E C 2.195 178.788 176.600 -0.011 0.000 0.984 291 E CA 1.072 57.471 56.400 -0.002 0.000 0.806 291 E CB -0.184 29.515 29.700 -0.001 0.000 0.750 291 E HN 0.489 nan 8.360 nan 0.000 0.458 292 L N 0.790 122.002 121.223 -0.019 0.000 2.093 292 L HA -0.189 4.151 4.340 0.000 0.000 0.208 292 L C 2.694 179.549 176.870 -0.025 0.000 1.085 292 L CA 0.820 55.636 54.840 -0.040 0.000 0.755 292 L CB -0.274 41.743 42.059 -0.069 0.000 0.904 292 L HN 0.123 nan 8.230 nan 0.000 0.435 293 Q N 0.721 120.513 119.800 -0.012 0.000 2.152 293 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 293 Q C 2.106 178.103 176.000 -0.006 0.000 0.985 293 Q CA 2.176 57.974 55.803 -0.007 0.000 0.863 293 Q CB -0.234 28.502 28.738 -0.003 0.000 0.904 293 Q HN 0.447 nan 8.270 nan 0.000 0.422 294 A N 0.438 123.255 122.820 -0.005 0.000 1.845 294 A HA -0.166 4.154 4.320 0.000 0.000 0.215 294 A C 2.165 179.748 177.584 -0.001 0.000 1.195 294 A CA 1.669 53.705 52.037 -0.002 0.000 0.616 294 A CB -0.916 18.083 19.000 -0.001 0.000 0.832 294 A HN 0.492 nan 8.150 nan 0.000 0.443 295 I N -0.083 120.485 120.570 -0.004 0.000 2.248 295 I HA -0.359 3.811 4.170 0.000 0.000 0.248 295 I C 2.953 179.071 176.117 0.003 0.000 1.107 295 I CA 1.148 62.448 61.300 0.000 0.000 1.373 295 I CB -0.504 37.493 38.000 -0.005 0.000 1.055 295 I HN 0.407 nan 8.210 nan 0.000 0.418 296 A N 0.864 123.683 122.820 -0.001 0.000 1.851 296 A HA -0.244 4.076 4.320 0.000 0.000 0.216 296 A C 2.224 179.811 177.584 0.005 0.000 1.195 296 A CA 1.916 53.954 52.037 0.003 0.000 0.622 296 A CB -0.711 18.289 19.000 -0.001 0.000 0.831 296 A HN 0.469 nan 8.150 nan 0.000 0.444 297 E N -0.824 119.378 120.200 0.003 0.000 2.058 297 E HA -0.257 4.093 4.350 0.000 0.000 0.194 297 E C 2.293 178.896 176.600 0.005 0.000 0.997 297 E CA 1.328 57.730 56.400 0.003 0.000 0.801 297 E CB -0.281 29.420 29.700 0.001 0.000 0.746 297 E HN 0.615 nan 8.360 nan 0.000 0.450 298 R N 0.983 121.486 120.500 0.005 0.000 2.105 298 R HA -0.148 4.192 4.340 0.000 0.000 0.239 298 R C 2.125 178.430 176.300 0.009 0.000 1.135 298 R CA 1.118 57.222 56.100 0.007 0.000 0.967 298 R CB -0.113 30.191 30.300 0.008 0.000 0.861 298 R HN 0.196 nan 8.270 nan 0.000 0.442 299 L N -0.591 120.638 121.223 0.011 0.000 2.446 299 L HA 0.175 4.516 4.340 0.000 0.000 0.219 299 L C 0.843 177.721 176.870 0.012 0.000 1.116 299 L CA 0.530 55.379 54.840 0.014 0.000 0.844 299 L CB 0.218 42.289 42.059 0.019 0.000 0.970 299 L HN 0.579 nan 8.230 nan 0.000 0.457 300 G N 0.848 109.654 108.800 0.010 0.000 2.341 300 G HA2 -0.227 3.733 3.960 0.000 0.000 0.278 300 G HA3 -0.227 3.733 3.960 0.000 0.000 0.278 300 G C -0.147 174.759 174.900 0.010 0.000 1.111 300 G CA -0.026 45.079 45.100 0.009 0.000 0.982 300 G HN 0.471 nan 8.290 nan 0.000 0.502 301 C N -1.658 117.648 119.300 0.011 0.000 3.306 301 C HA 0.942 5.402 4.460 0.000 0.000 0.335 301 C C 0.642 175.638 174.990 0.010 0.000 1.382 301 C CA 0.089 59.114 59.018 0.013 0.000 1.254 301 C CB 1.427 29.178 27.740 0.018 0.000 1.555 301 C HN 1.690 nan 8.230 nan 0.000 0.463 302 T N -0.348 114.213 114.554 0.011 0.000 2.816 302 T HA 0.401 4.751 4.350 0.000 0.000 0.282 302 T C 0.833 175.538 174.700 0.009 0.000 0.993 302 T CA -0.038 62.067 62.100 0.008 0.000 0.994 302 T CB 0.785 69.658 68.868 0.007 0.000 1.025 302 T HN 1.308 nan 8.240 nan 0.000 0.529 303 L N 1.721 122.947 121.223 0.004 0.000 2.046 303 L HA 0.161 4.501 4.340 0.000 0.000 0.208 303 L C -0.896 175.980 176.870 0.010 0.000 1.077 303 L CA 1.603 56.444 54.840 0.002 0.000 0.747 303 L CB -1.689 40.370 42.059 0.000 0.000 0.896 303 L HN 0.543 nan 8.230 nan 0.000 0.432 304 P HA -0.197 nan 4.420 nan 0.000 0.215 304 P C 1.501 178.824 177.300 0.038 0.000 1.153 304 P CA 1.574 64.691 63.100 0.028 0.000 0.853 304 P CB -0.022 31.693 31.700 0.025 0.000 0.788 305 Q N -1.209 118.611 119.800 0.033 0.000 2.084 305 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 305 Q C 2.096 178.127 176.000 0.052 0.000 0.978 305 Q CA 0.999 56.826 55.803 0.040 0.000 0.844 305 Q CB -0.798 27.959 28.738 0.032 0.000 0.898 305 Q HN 0.161 nan 8.270 nan 0.000 0.426 306 L N 0.746 121.994 121.223 0.042 0.000 1.976 306 L HA -0.163 4.178 4.340 0.000 0.000 0.209 306 L C 2.215 179.136 176.870 0.085 0.000 1.071 306 L CA 2.233 57.104 54.840 0.051 0.000 0.746 306 L CB -0.915 41.152 42.059 0.014 0.000 0.890 306 L HN 0.141 nan 8.230 nan 0.000 0.432 307 A N -0.331 122.515 122.820 0.044 0.000 1.917 307 A HA -0.231 4.089 4.320 0.000 0.000 0.219 307 A C 2.277 179.958 177.584 0.162 0.000 1.182 307 A CA 2.411 54.480 52.037 0.053 0.000 0.633 307 A CB -0.981 18.025 19.000 0.010 0.000 0.819 307 A HN 0.574 nan 8.150 nan 0.000 0.448 308 I N -0.655 119.987 120.570 0.121 0.000 2.193 308 I HA -0.196 3.974 4.170 0.000 0.000 0.240 308 I C 2.954 179.141 176.117 0.117 0.000 1.084 308 I CA 0.956 62.325 61.300 0.116 0.000 1.365 308 I CB -0.435 37.613 38.000 0.080 0.000 1.064 308 I HN 0.333 nan 8.210 nan 0.000 0.410 309 A N 0.042 122.925 122.820 0.105 0.000 2.024 309 A HA -0.273 4.047 4.320 0.000 0.000 0.220 309 A C 2.086 179.735 177.584 0.109 0.000 1.164 309 A CA 1.401 53.488 52.037 0.082 0.000 0.643 309 A CB -1.167 17.876 19.000 0.073 0.000 0.806 309 A HN 0.690 nan 8.150 nan 0.000 0.451 310 W N -0.022 121.260 121.300 -0.030 0.000 2.363 310 W HA -0.212 4.449 4.660 0.000 0.000 0.296 310 W C 2.142 178.642 176.519 -0.032 0.000 1.212 310 W CA 1.684 59.001 57.345 -0.046 0.000 1.260 310 W CB -0.553 28.856 29.460 -0.086 0.000 1.131 310 W HN 0.343 nan 8.180 nan 0.000 0.530 311 C N 0.070 119.415 119.300 0.076 0.000 2.432 311 C HA -0.071 4.390 4.460 0.000 0.000 0.280 311 C C 2.511 177.491 174.990 -0.017 0.000 1.353 311 C CA 0.733 59.755 59.018 0.006 0.000 1.766 311 C CB -1.460 26.355 27.740 0.125 0.000 1.924 311 C HN 0.273 nan 8.230 nan 0.000 0.509 312 L N 1.147 122.341 121.223 -0.048 0.000 2.591 312 L HA 0.027 4.367 4.340 0.000 0.000 0.228 312 L C 2.648 179.445 176.870 -0.122 0.000 1.133 312 L CA 0.319 55.110 54.840 -0.082 0.000 0.880 312 L CB -0.498 41.525 42.059 -0.060 0.000 1.033 312 L HN 0.468 nan 8.230 nan 0.000 0.450 313 R N -0.009 120.392 120.500 -0.165 0.000 2.096 313 R HA -0.111 4.229 4.340 0.000 0.000 0.235 313 R C 0.425 176.612 176.300 -0.188 0.000 1.127 313 R CA 0.770 56.766 56.100 -0.172 0.000 0.968 313 R CB -0.846 29.313 30.300 -0.235 0.000 0.861 313 R HN 0.218 nan 8.270 nan 0.000 0.440 314 N N 1.312 119.872 118.700 -0.233 0.000 2.454 314 N HA 0.039 4.780 4.740 0.000 0.000 0.260 314 N C 0.943 176.321 175.510 -0.220 0.000 1.218 314 N CA 0.875 53.780 53.050 -0.241 0.000 0.904 314 N CB 1.051 39.361 38.487 -0.294 0.000 1.065 314 N HN 0.457 nan 8.380 nan 0.000 0.462 315 E N 1.052 121.122 120.200 -0.216 0.000 2.299 315 E HA 0.014 4.364 4.350 0.000 0.000 0.193 315 E C 1.881 178.286 176.600 -0.324 0.000 0.998 315 E CA 0.932 57.197 56.400 -0.224 0.000 0.851 315 E CB -0.751 28.838 29.700 -0.186 0.000 0.795 315 E HN 0.683 nan 8.360 nan 0.000 0.492 316 G N -0.051 108.538 108.800 -0.352 0.000 2.509 316 G HA2 0.132 4.092 3.960 0.000 0.000 0.218 316 G HA3 0.132 4.092 3.960 0.000 0.000 0.218 316 G C 0.711 175.369 174.900 -0.404 0.000 1.124 316 G CA 0.752 45.583 45.100 -0.447 0.000 0.776 316 G HN 0.394 nan 8.290 nan 0.000 0.547 317 V N 1.373 121.088 119.914 -0.333 0.000 2.368 317 V HA 0.184 4.304 4.120 0.000 0.000 0.266 317 V C 1.118 177.075 176.094 -0.228 0.000 1.045 317 V CA -0.087 62.048 62.300 -0.276 0.000 0.899 317 V CB 1.260 32.943 31.823 -0.234 0.000 1.006 317 V HN 0.226 nan 8.190 nan 0.000 0.470 318 S N 3.002 118.578 115.700 -0.206 0.000 2.368 318 S HA -0.025 4.445 4.470 0.000 0.000 0.224 318 S C 0.829 175.334 174.600 -0.158 0.000 1.029 318 S CA 1.151 59.246 58.200 -0.175 0.000 0.988 318 S CB 0.108 63.223 63.200 -0.142 0.000 0.838 318 S HN 0.739 nan 8.310 nan 0.000 0.462 319 S N -0.395 115.226 115.700 -0.132 0.000 2.547 319 S HA 0.526 4.997 4.470 0.000 0.000 0.270 319 S C -1.611 172.943 174.600 -0.075 0.000 1.150 319 S CA -0.712 57.411 58.200 -0.128 0.000 0.850 319 S CB 1.512 64.632 63.200 -0.133 0.000 1.118 319 S HN -0.056 nan 8.310 nan 0.000 0.461 320 V N 4.537 124.413 119.914 -0.064 0.000 2.384 320 V HA 0.475 4.595 4.120 0.000 0.000 0.287 320 V C -0.324 175.777 176.094 0.010 0.000 1.020 320 V CA -0.650 61.653 62.300 0.006 0.000 0.850 320 V CB 1.307 33.147 31.823 0.028 0.000 0.987 320 V HN 0.781 nan 8.190 nan 0.000 0.436 321 L N 6.165 127.428 121.223 0.067 0.000 2.278 321 L HA 0.425 4.765 4.340 0.000 0.000 0.287 321 L C -0.110 176.825 176.870 0.110 0.000 1.072 321 L CA -0.092 54.789 54.840 0.068 0.000 0.819 321 L CB 0.648 42.770 42.059 0.104 0.000 1.176 321 L HN 0.436 nan 8.230 nan 0.000 0.435 322 L N 2.559 123.824 121.223 0.071 0.000 2.421 322 L HA 0.589 4.929 4.340 0.000 0.000 0.263 322 L C 0.701 177.649 176.870 0.129 0.000 1.122 322 L CA -0.371 54.527 54.840 0.097 0.000 0.804 322 L CB 1.061 43.160 42.059 0.066 0.000 1.150 322 L HN 0.628 nan 8.230 nan 0.000 0.457 323 G N 0.645 109.529 108.800 0.139 0.000 2.609 323 G HA2 0.712 4.672 3.960 0.000 0.000 0.308 323 G HA3 0.712 4.672 3.960 0.000 0.000 0.308 323 G C -1.456 173.509 174.900 0.109 0.000 1.369 323 G CA -0.298 44.888 45.100 0.143 0.000 0.958 323 G HN 0.766 nan 8.290 nan 0.000 0.499 324 A N 1.505 124.395 122.820 0.116 0.000 2.459 324 A HA 0.697 5.017 4.320 0.000 0.000 0.296 324 A C 0.557 178.193 177.584 0.086 0.000 1.039 324 A CA 0.073 52.165 52.037 0.092 0.000 0.698 324 A CB 1.474 20.535 19.000 0.102 0.000 1.261 324 A HN 1.485 nan 8.150 nan 0.000 0.405 325 S N 0.610 116.332 115.700 0.038 0.000 2.524 325 S HA 0.221 4.691 4.470 0.000 0.000 0.215 325 S C 0.281 174.893 174.600 0.019 0.000 0.986 325 S CA 0.499 58.708 58.200 0.015 0.000 0.911 325 S CB -0.551 62.631 63.200 -0.031 0.000 0.805 325 S HN 1.269 nan 8.310 nan 0.000 0.501 326 N N -0.785 117.936 118.700 0.035 0.000 2.708 326 N HA 0.660 5.400 4.740 0.000 0.000 0.257 326 N C 0.408 175.957 175.510 0.065 0.000 1.373 326 N CA -0.374 52.705 53.050 0.049 0.000 0.843 326 N CB 0.788 39.292 38.487 0.029 0.000 1.503 326 N HN -0.057 nan 8.380 nan 0.000 0.504 327 A N 0.091 122.971 122.820 0.100 0.000 1.978 327 A HA -0.146 4.174 4.320 0.000 0.000 0.220 327 A C 1.494 179.112 177.584 0.056 0.000 1.170 327 A CA 1.654 53.739 52.037 0.078 0.000 0.636 327 A CB -0.839 18.267 19.000 0.176 0.000 0.810 327 A HN 0.779 nan 8.150 nan 0.000 0.448 328 E N 0.166 120.399 120.200 0.055 0.000 2.047 328 E HA -0.174 4.176 4.350 0.000 0.000 0.191 328 E C 2.234 178.851 176.600 0.029 0.000 0.987 328 E CA 1.605 58.028 56.400 0.037 0.000 0.799 328 E CB -0.383 29.332 29.700 0.026 0.000 0.752 328 E HN 0.775 nan 8.360 nan 0.000 0.449 329 Q N -0.077 119.740 119.800 0.027 0.000 2.050 329 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 329 Q C 2.213 178.235 176.000 0.037 0.000 0.980 329 Q CA 1.137 56.956 55.803 0.026 0.000 0.840 329 Q CB -0.289 28.464 28.738 0.024 0.000 0.898 329 Q HN 0.188 nan 8.270 nan 0.000 0.424 330 L N 0.464 121.713 121.223 0.044 0.000 1.989 330 L HA -0.206 4.134 4.340 0.000 0.000 0.211 330 L C 2.114 179.008 176.870 0.040 0.000 1.071 330 L CA 1.865 56.735 54.840 0.050 0.000 0.749 330 L CB -0.434 41.658 42.059 0.054 0.000 0.890 330 L HN 0.238 nan 8.230 nan 0.000 0.431 331 M N -0.749 118.870 119.600 0.032 0.000 2.229 331 M HA -0.173 4.307 4.480 0.000 0.000 0.264 331 M C 2.191 178.507 176.300 0.028 0.000 1.063 331 M CA 1.571 56.887 55.300 0.028 0.000 1.114 331 M CB -1.363 31.253 32.600 0.026 0.000 1.387 331 M HN 0.508 nan 8.290 nan 0.000 0.420 332 E N 0.682 120.899 120.200 0.027 0.000 2.051 332 E HA -0.204 4.146 4.350 0.000 0.000 0.192 332 E C 1.710 178.328 176.600 0.030 0.000 0.991 332 E CA 1.231 57.646 56.400 0.025 0.000 0.799 332 E CB 0.132 29.845 29.700 0.020 0.000 0.748 332 E HN 0.448 nan 8.360 nan 0.000 0.449 333 N N 0.988 119.709 118.700 0.035 0.000 2.043 333 N HA -0.169 4.571 4.740 0.000 0.000 0.193 333 N C 2.048 177.583 175.510 0.041 0.000 1.037 333 N CA 1.306 54.381 53.050 0.041 0.000 0.851 333 N CB -0.405 38.111 38.487 0.049 0.000 1.027 333 N HN 0.301 nan 8.380 nan 0.000 0.422 334 I N 0.897 121.492 120.570 0.041 0.000 2.657 334 I HA -0.165 4.005 4.170 0.000 0.000 0.261 334 I C 2.075 178.216 176.117 0.040 0.000 1.212 334 I CA 0.840 62.167 61.300 0.045 0.000 1.453 334 I CB -0.500 37.527 38.000 0.044 0.000 1.092 334 I HN 0.161 nan 8.210 nan 0.000 0.452 335 G N 0.245 109.065 108.800 0.033 0.000 2.572 335 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 335 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 335 G C 1.846 176.764 174.900 0.030 0.000 1.133 335 G CA 0.553 45.668 45.100 0.026 0.000 0.791 335 G HN 0.464 nan 8.290 nan 0.000 0.538 336 A N 1.347 124.189 122.820 0.036 0.000 2.032 336 A HA -0.074 4.247 4.320 0.000 0.000 0.221 336 A C 2.249 179.856 177.584 0.038 0.000 1.165 336 A CA 1.133 53.194 52.037 0.040 0.000 0.645 336 A CB -0.279 18.748 19.000 0.046 0.000 0.807 336 A HN 0.303 nan 8.150 nan 0.000 0.453 337 I N 0.054 120.648 120.570 0.041 0.000 2.248 337 I HA -0.253 3.917 4.170 0.000 0.000 0.248 337 I C 2.386 178.521 176.117 0.031 0.000 1.107 337 I CA 1.447 62.773 61.300 0.045 0.000 1.373 337 I CB -1.295 36.747 38.000 0.071 0.000 1.055 337 I HN 0.433 nan 8.210 nan 0.000 0.418 338 Q N 0.184 119.998 119.800 0.024 0.000 2.172 338 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 338 Q C 2.405 178.416 176.000 0.019 0.000 0.964 338 Q CA 0.917 56.730 55.803 0.016 0.000 0.855 338 Q CB -0.827 27.918 28.738 0.012 0.000 0.918 338 Q HN 0.391 nan 8.270 nan 0.000 0.444 339 V N 1.232 121.161 119.914 0.025 0.000 3.078 339 V HA -0.169 3.951 4.120 0.000 0.000 0.265 339 V C 2.147 178.260 176.094 0.032 0.000 1.122 339 V CA 0.652 62.970 62.300 0.030 0.000 1.141 339 V CB -0.626 31.219 31.823 0.038 0.000 0.735 339 V HN 0.157 nan 8.190 nan 0.000 0.498 340 L N 1.098 122.337 121.223 0.026 0.000 1.994 340 L HA -0.059 4.281 4.340 0.000 0.000 0.208 340 L C 0.114 176.993 176.870 0.014 0.000 1.071 340 L CA 2.528 57.380 54.840 0.020 0.000 0.745 340 L CB -1.660 40.406 42.059 0.011 0.000 0.892 340 L HN 0.285 nan 8.230 nan 0.000 0.431 341 P HA -0.167 nan 4.420 nan 0.000 0.218 341 P C 0.757 178.065 177.300 0.013 0.000 1.149 341 P CA 1.471 64.576 63.100 0.009 0.000 0.817 341 P CB -0.052 31.652 31.700 0.007 0.000 0.785 342 K N -0.843 119.567 120.400 0.017 0.000 2.546 342 K HA 0.077 4.397 4.320 0.000 0.000 0.198 342 K C -0.079 176.537 176.600 0.028 0.000 1.028 342 K CA -0.026 56.273 56.287 0.020 0.000 1.150 342 K CB -0.269 32.242 32.500 0.019 0.000 0.876 342 K HN 0.087 nan 8.250 nan 0.000 0.508 343 L N 1.976 123.218 121.223 0.031 0.000 2.353 343 L HA 0.083 4.423 4.340 0.000 0.000 0.269 343 L C 0.180 177.072 176.870 0.037 0.000 1.085 343 L CA -0.163 54.704 54.840 0.045 0.000 0.938 343 L CB 0.495 42.587 42.059 0.054 0.000 1.312 343 L HN 0.053 nan 8.230 nan 0.000 0.429 344 S N 0.388 116.110 115.700 0.037 0.000 2.645 344 S HA 0.250 4.720 4.470 0.000 0.000 0.266 344 S C 1.446 176.073 174.600 0.044 0.000 1.258 344 S CA -0.026 58.192 58.200 0.031 0.000 0.990 344 S CB 1.048 64.263 63.200 0.024 0.000 0.967 344 S HN 0.608 nan 8.310 nan 0.000 0.556 345 S N 1.182 116.904 115.700 0.037 0.000 2.368 345 S HA -0.178 4.293 4.470 0.000 0.000 0.225 345 S C 2.008 176.657 174.600 0.081 0.000 1.030 345 S CA 1.284 59.516 58.200 0.052 0.000 0.999 345 S CB -1.501 61.721 63.200 0.035 0.000 0.844 345 S HN 1.048 nan 8.310 nan 0.000 0.459 346 S N 2.237 117.967 115.700 0.051 0.000 2.402 346 S HA 0.044 4.514 4.470 0.000 0.000 0.229 346 S C 1.854 176.508 174.600 0.091 0.000 1.021 346 S CA 0.816 59.043 58.200 0.045 0.000 0.974 346 S CB -0.691 62.507 63.200 -0.003 0.000 0.800 346 S HN 0.405 nan 8.310 nan 0.000 0.484 347 I N 1.924 122.541 120.570 0.078 0.000 2.315 347 I HA -0.070 4.100 4.170 0.000 0.000 0.248 347 I C 2.488 178.675 176.117 0.118 0.000 1.117 347 I CA 0.748 62.098 61.300 0.083 0.000 1.404 347 I CB -1.337 36.704 38.000 0.068 0.000 1.071 347 I HN 0.227 nan 8.210 nan 0.000 0.419 348 V N 0.680 120.678 119.914 0.140 0.000 2.307 348 V HA -0.288 3.832 4.120 0.000 0.000 0.245 348 V C 2.646 178.846 176.094 0.176 0.000 1.045 348 V CA 2.023 64.432 62.300 0.182 0.000 1.024 348 V CB -1.080 30.832 31.823 0.149 0.000 0.651 348 V HN 0.473 nan 8.190 nan 0.000 0.449 349 H N 0.532 119.645 119.070 0.072 0.000 2.387 349 H HA -0.200 4.356 4.556 0.000 0.000 0.299 349 H C 2.309 177.664 175.328 0.046 0.000 1.099 349 H CA 2.222 58.307 56.048 0.061 0.000 1.315 349 H CB 0.057 29.847 29.762 0.047 0.000 1.380 349 H HN 0.601 nan 8.280 nan 0.000 0.513 350 E N -0.174 120.183 120.200 0.262 0.000 2.106 350 E HA -0.108 4.242 4.350 0.000 0.000 0.192 350 E C 2.307 178.933 176.600 0.042 0.000 0.984 350 E CA 0.754 57.255 56.400 0.169 0.000 0.806 350 E CB 0.166 29.934 29.700 0.114 0.000 0.750 350 E HN 0.371 nan 8.360 nan 0.000 0.458 351 I N 1.879 122.462 120.570 0.023 0.000 2.202 351 I HA -0.241 3.929 4.170 0.000 0.000 0.242 351 I C 1.872 177.928 176.117 -0.102 0.000 1.091 351 I CA 1.248 62.509 61.300 -0.066 0.000 1.368 351 I CB -1.159 36.797 38.000 -0.073 0.000 1.058 351 I HN 0.157 nan 8.210 nan 0.000 0.410 352 D N 1.140 121.503 120.400 -0.061 0.000 2.123 352 D HA -0.151 4.489 4.640 0.000 0.000 0.196 352 D C 2.330 178.561 176.300 -0.116 0.000 0.992 352 D CA 1.976 55.923 54.000 -0.088 0.000 0.833 352 D CB -0.019 40.718 40.800 -0.105 0.000 0.954 352 D HN 0.392 nan 8.370 nan 0.000 0.455 353 S N 0.758 116.375 115.700 -0.139 0.000 2.368 353 S HA -0.124 4.346 4.470 0.000 0.000 0.225 353 S C 2.324 176.894 174.600 -0.051 0.000 1.030 353 S CA 0.605 58.753 58.200 -0.086 0.000 0.999 353 S CB -0.675 62.506 63.200 -0.032 0.000 0.844 353 S HN 0.265 nan 8.310 nan 0.000 0.459 354 I N 1.362 121.898 120.570 -0.057 0.000 2.252 354 I HA -0.116 4.054 4.170 0.000 0.000 0.245 354 I C 2.383 178.457 176.117 -0.071 0.000 1.102 354 I CA 1.220 62.488 61.300 -0.053 0.000 1.385 354 I CB -0.386 37.575 38.000 -0.065 0.000 1.064 354 I HN 0.267 nan 8.210 nan 0.000 0.414 355 L N 0.406 121.548 121.223 -0.135 0.000 2.131 355 L HA 0.095 4.435 4.340 0.000 0.000 0.206 355 L C 1.534 178.355 176.870 -0.082 0.000 1.087 355 L CA 0.632 55.364 54.840 -0.179 0.000 0.767 355 L CB -0.870 40.979 42.059 -0.350 0.000 0.917 355 L HN 0.442 nan 8.230 nan 0.000 0.441 356 G N 2.210 110.974 108.800 -0.060 0.000 2.393 356 G HA2 -0.312 3.648 3.960 0.000 0.000 0.299 356 G HA3 -0.312 3.648 3.960 0.000 0.000 0.299 356 G C 0.279 175.185 174.900 0.010 0.000 0.990 356 G CA 0.803 45.892 45.100 -0.018 0.000 1.118 356 G HN 0.672 nan 8.290 nan 0.000 0.513 357 N N -1.009 117.698 118.700 0.011 0.000 2.142 357 N HA 0.035 4.775 4.740 0.000 0.000 0.233 357 N C 0.310 175.866 175.510 0.076 0.000 1.335 357 N CA 0.010 53.086 53.050 0.043 0.000 0.837 357 N CB 0.193 38.687 38.487 0.011 0.000 1.238 357 N HN 0.539 nan 8.380 nan 0.000 0.501 358 K N 2.059 122.520 120.400 0.101 0.000 2.530 358 K HA 0.080 4.400 4.320 0.000 0.000 0.280 358 K C -2.236 174.400 176.600 0.060 0.000 1.004 358 K CA -0.722 55.615 56.287 0.085 0.000 1.071 358 K CB 0.336 32.911 32.500 0.126 0.000 0.876 358 K HN 0.009 nan 8.250 nan 0.000 0.487 359 P HA 0.065 nan 4.420 nan 0.000 0.268 359 P C -1.300 175.746 177.300 -0.422 0.000 1.204 359 P CA 0.314 63.330 63.100 -0.140 0.000 0.768 359 P CB 0.314 31.944 31.700 -0.117 0.000 0.842 360 Y N 0.000 120.306 120.300 0.010 0.000 2.660 360 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 360 Y CA 0.000 58.104 58.100 0.006 0.000 1.940 360 Y CB 0.000 38.463 38.460 0.006 0.000 1.050 360 Y HN 0.000 nan 8.280 nan 0.000 0.758