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_B 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 0.218 176.221 176.000 0.005 0.000 1.021 37 Q CA -0.380 55.438 55.803 0.026 0.000 0.784 37 Q CB 1.547 30.289 28.738 0.006 0.000 1.243 37 Q HN 0.781 nan 8.270 nan 0.000 0.465 38 F N 2.576 122.456 119.950 -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 1.361 59.194 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 1.934 122.228 120.300 -0.010 0.000 2.360 39 Y HA 0.489 5.039 4.550 0.000 0.000 0.337 39 Y C 0.108 175.957 175.900 -0.086 0.000 1.039 39 Y CA -1.133 56.908 58.100 -0.098 0.000 1.109 39 Y CB 0.843 39.312 38.460 0.014 0.000 1.201 39 Y HN -0.102 nan 8.280 nan 0.000 0.458 40 R N 0.753 121.271 120.500 0.029 0.000 2.781 40 R HA 0.463 4.804 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 -1.181 54.911 56.100 -0.014 0.000 0.914 40 R CB 0.630 30.883 30.300 -0.080 0.000 1.236 40 R HN 0.570 nan 8.270 nan 0.000 0.465 41 N N 0.207 118.889 118.700 -0.030 0.000 2.530 41 N HA 0.188 4.928 4.740 0.000 0.000 0.273 41 N C -0.598 174.874 175.510 -0.064 0.000 1.173 41 N CA -0.518 52.509 53.050 -0.038 0.000 0.967 41 N CB 0.490 38.971 38.487 -0.010 0.000 1.109 41 N HN 0.421 nan 8.380 nan 0.000 0.453 42 L N 2.795 123.962 121.223 -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 0.792 55.569 54.840 -0.105 0.000 0.859 42 L CB -1.028 40.941 42.059 -0.150 0.000 1.223 42 L HN 0.808 nan 8.230 nan 0.000 0.446 43 G N 4.894 113.682 108.800 -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 0.518 175.520 174.900 0.171 0.000 1.234 43 G CA 0.390 45.559 45.100 0.116 0.000 0.944 43 G HN 0.648 nan 8.290 nan 0.000 0.568 44 K N 0.986 121.431 120.400 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 -1.254 114.420 115.700 -0.044 0.000 2.661 45 S HA 0.199 4.669 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 1.234 64.320 63.200 -0.190 0.000 1.008 45 S HN 0.201 nan 8.310 nan 0.000 0.565 46 G N -0.974 107.831 108.800 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 0.104 174.998 174.900 -0.009 0.000 1.166 46 G CA -0.251 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 -0.206 176.604 176.870 -0.101 0.000 1.106 47 L CA -0.783 53.958 54.840 -0.165 0.000 0.856 47 L CB 0.241 42.017 42.059 -0.473 0.000 1.186 47 L HN -0.125 nan 8.230 nan 0.000 0.453 48 R N 4.810 125.286 120.500 -0.040 0.000 2.234 48 R HA 0.510 4.850 4.340 0.000 0.000 0.324 48 R C -0.665 175.651 176.300 0.026 0.000 1.054 48 R CA -0.346 55.747 56.100 -0.011 0.000 0.912 48 R CB 0.995 31.282 30.300 -0.022 0.000 1.030 48 R HN 0.559 nan 8.270 nan 0.000 0.455 49 V N -0.770 119.166 119.914 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 0.037 0.000 0.982 49 V CB 2.060 33.855 31.823 -0.046 0.000 1.039 49 V HN 0.751 nan 8.190 nan 0.000 0.437 50 S N 0.807 116.432 115.700 -0.124 0.000 2.580 50 S HA 0.127 4.597 4.470 0.000 0.000 0.274 50 S C 1.338 175.570 174.600 -0.612 0.000 1.329 50 S CA -0.044 57.755 58.200 -0.669 0.000 1.036 50 S CB 0.626 63.423 63.200 -0.671 0.000 0.919 50 S HN 1.846 nan 8.310 nan 0.000 0.515 51 C N 2.157 120.967 119.300 -0.816 0.000 2.409 51 C HA 0.231 4.691 4.460 0.000 0.000 0.288 51 C C 0.666 175.451 174.990 -0.342 0.000 1.395 51 C CA -0.424 58.311 59.018 -0.473 0.000 1.792 51 C CB -1.779 25.710 27.740 -0.419 0.000 1.847 51 C HN 0.717 nan 8.230 nan 0.000 0.534 52 L N 0.688 121.672 121.223 -0.399 0.000 2.362 52 L HA 0.735 5.075 4.340 0.000 0.000 0.271 52 L C 0.387 177.111 176.870 -0.243 0.000 1.002 52 L CA 0.108 54.812 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 1.690 110.376 108.800 -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 -2.120 172.656 174.900 -0.208 0.000 1.304 53 G CA -0.536 44.398 45.100 -0.276 0.000 0.941 53 G HN 0.319 nan 8.290 nan 0.000 0.475 54 L N 1.265 122.301 121.223 -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 54.504 54.840 -0.072 0.000 0.819 54 L CB 1.202 43.305 42.059 0.073 0.000 1.227 54 L HN 0.725 nan 8.230 nan 0.000 0.417 55 G N 1.770 110.604 108.800 0.058 0.000 2.537 55 G HA2 0.477 4.437 3.960 0.000 0.000 0.297 55 G HA3 0.477 4.437 3.960 0.000 0.000 0.297 55 G C 0.101 174.995 174.900 -0.009 0.000 1.310 55 G CA 0.255 45.395 45.100 0.067 0.000 1.027 55 G HN 0.755 nan 8.290 nan 0.000 0.505 56 T N -4.240 110.312 114.554 -0.004 0.000 3.262 56 T HA 0.103 4.453 4.350 0.000 0.000 0.300 56 T C -0.236 174.484 174.700 0.034 0.000 0.959 56 T CA -0.475 61.534 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 2.684 123.771 121.300 -0.356 0.000 2.216 57 W HA 0.440 5.100 4.660 0.000 0.000 0.326 57 W C 0.892 177.240 176.519 -0.286 0.000 1.319 57 W CA -0.166 56.701 57.345 -0.796 0.000 1.213 57 W CB 0.309 29.240 29.460 -0.883 0.000 1.171 57 W HN 0.132 nan 8.180 nan 0.000 0.557 58 V N 3.203 122.802 119.914 -0.524 0.000 0.922 58 V HA -0.480 3.640 4.120 0.000 0.000 0.044 58 V C 1.482 177.467 176.094 -0.181 0.000 2.417 58 V CA 2.527 64.539 62.300 -0.480 0.000 3.362 58 V CB -2.126 29.175 31.823 -0.870 0.000 1.327 58 V HN 0.795 nan 8.190 nan 0.000 1.064 59 T N -0.855 113.683 114.554 -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 0.916 63.092 62.100 0.127 0.000 1.248 59 T CB -0.127 68.903 68.868 0.271 0.000 0.955 59 T HN 0.210 nan 8.240 nan 0.000 0.416 60 F N 2.009 121.994 119.950 0.058 0.000 2.608 60 F HA 0.364 4.891 4.527 0.000 0.000 0.380 60 F C 1.775 177.628 175.800 0.088 0.000 1.083 60 F CA 0.219 58.272 58.000 0.088 0.000 1.266 60 F CB -0.809 38.271 39.000 0.133 0.000 1.076 60 F HN 0.555 nan 8.300 nan 0.000 0.574 61 G N 1.812 110.726 108.800 0.189 0.000 2.168 61 G HA2 -0.108 3.852 3.960 0.000 0.000 0.257 61 G HA3 -0.108 3.852 3.960 0.000 0.000 0.257 61 G C 0.612 175.578 174.900 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 -1.523 107.327 108.800 0.084 0.000 3.385 62 G HA2 0.401 4.362 3.960 0.000 0.000 0.179 62 G HA3 0.401 4.362 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 1.132 46.262 45.100 0.050 0.000 1.086 62 G HN 0.562 nan 8.290 nan 0.000 0.763 63 Q N 0.109 119.892 119.800 -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 1.596 57.361 55.803 -0.062 0.000 0.853 63 Q CB -0.438 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 -1.443 119.103 120.570 -0.040 0.000 2.924 64 I HA 0.426 4.596 4.170 0.000 0.000 0.316 64 I C 0.181 176.259 176.117 -0.065 0.000 1.014 64 I CA -0.818 60.450 61.300 -0.054 0.000 1.106 64 I CB 1.595 39.555 38.000 -0.065 0.000 1.311 64 I HN -0.018 nan 8.210 nan 0.000 0.502 65 T N -0.815 113.698 114.554 -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 1.214 70.051 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 1.884 178.123 176.300 -0.102 0.000 0.986 66 D CA 1.195 55.131 54.000 -0.105 0.000 0.847 66 D CB -0.099 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 -0.317 119.841 120.200 -0.071 0.000 2.072 67 E HA -0.118 4.232 4.350 0.000 0.000 0.191 67 E C 1.811 178.391 176.600 -0.033 0.000 0.985 67 E CA 0.540 56.910 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 0.201 nan 8.360 nan 0.000 0.452 68 M N 0.686 120.256 119.600 -0.051 0.000 2.086 68 M HA -0.062 4.418 4.480 0.000 0.000 0.261 68 M C 2.028 178.296 176.300 -0.053 0.000 1.067 68 M CA 1.886 57.178 55.300 -0.014 0.000 1.116 68 M CB -0.614 31.961 32.600 -0.041 0.000 1.348 68 M HN 0.094 nan 8.290 nan 0.000 0.407 69 A N -0.389 122.282 122.820 -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 2.266 53.973 52.037 -0.550 0.000 0.629 69 A CB -1.231 17.139 19.000 -1.051 0.000 0.826 69 A HN 0.720 nan 8.150 nan 0.000 0.447 70 E N -1.565 118.588 120.200 -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 1.470 57.897 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 0.235 119.323 119.070 0.030 0.000 2.363 71 H HA 0.019 4.576 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 -0.532 120.727 121.223 0.061 0.000 2.046 72 L HA -0.163 4.177 4.340 0.000 0.000 0.208 72 L C 2.688 179.685 176.870 0.212 0.000 1.077 72 L CA 1.604 56.490 54.840 0.077 0.000 0.747 72 L CB -0.394 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 -0.701 119.089 119.600 0.316 0.000 2.200 73 M HA -0.162 4.318 4.480 0.000 0.000 0.265 73 M C 2.199 178.719 176.300 0.367 0.000 1.066 73 M CA 1.604 57.150 55.300 0.409 0.000 1.127 73 M CB -0.042 32.790 32.600 0.386 0.000 1.379 73 M HN 0.146 nan 8.290 nan 0.000 0.420 74 T N 1.490 116.280 114.554 0.394 0.000 2.746 74 T HA -0.129 4.221 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 1.383 63.756 62.100 0.455 0.000 1.142 74 T CB -0.361 68.732 68.868 0.374 0.000 0.866 74 T HN 0.363 nan 8.240 nan 0.000 0.444 75 L N 0.717 122.017 121.223 0.128 0.000 1.994 75 L HA -0.130 4.210 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 1.399 56.276 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 0.242 nan 8.230 nan 0.000 0.431 76 A N -0.685 122.244 122.820 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 1.953 54.113 52.037 0.206 0.000 0.623 76 A CB -1.093 18.099 19.000 0.321 0.000 0.826 76 A HN 0.473 nan 8.150 nan 0.000 0.444 77 Y N 1.076 121.441 120.300 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 -0.049 0.000 1.152 77 Y CA 2.238 60.285 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 -0.246 120.277 120.400 0.205 0.000 2.309 78 D HA -0.154 4.486 4.640 0.000 0.000 0.212 78 D C 0.962 177.276 176.300 0.023 0.000 0.968 78 D CA 0.955 55.041 54.000 0.143 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 -0.457 118.249 118.700 0.011 0.000 2.268 79 N HA 0.102 4.842 4.740 0.000 0.000 0.204 79 N C 1.209 176.667 175.510 -0.086 0.000 1.124 79 N CA 0.573 53.602 53.050 -0.035 0.000 0.838 79 N CB 1.412 39.901 38.487 0.003 0.000 0.994 79 N HN 0.222 nan 8.380 nan 0.000 0.489 80 G N 0.839 109.595 108.800 -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 0.156 175.204 174.900 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 2.226 122.868 120.570 0.120 0.000 2.533 81 I HA 0.172 4.342 4.170 0.000 0.000 0.284 81 I C 1.164 177.270 176.117 -0.018 0.000 1.109 81 I CA 0.307 61.607 61.300 -0.000 0.000 1.412 81 I CB 0.836 38.770 38.000 -0.110 0.000 1.396 81 I HN 0.358 nan 8.210 nan 0.000 0.543 82 N N 6.164 124.856 118.700 -0.012 0.000 2.171 82 N HA 0.058 4.798 4.740 0.000 0.000 0.212 82 N C -0.377 175.182 175.510 0.082 0.000 1.184 82 N CA -0.276 52.863 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 -0.634 0.000 1.033 83 L CA -0.651 54.034 54.840 -0.259 0.000 0.814 83 L CB 0.202 42.153 42.059 -0.180 0.000 1.203 83 L HN -0.043 nan 8.230 nan 0.000 0.423 84 F N 3.398 123.386 119.950 0.064 0.000 2.539 84 F HA 0.394 4.921 4.527 0.000 0.000 0.328 84 F C -0.176 175.650 175.800 0.044 0.000 1.148 84 F CA -0.894 57.133 58.000 0.045 0.000 0.940 84 F CB 1.563 40.594 39.000 0.052 0.000 1.194 84 F HN 0.416 nan 8.300 nan 0.000 0.438 85 D N 1.511 121.989 120.400 0.129 0.000 2.163 85 D HA 0.616 5.256 4.640 0.000 0.000 0.248 85 D C -0.332 176.044 176.300 0.127 0.000 1.035 85 D CA 0.202 54.266 54.000 0.106 0.000 0.872 85 D CB 1.777 42.599 40.800 0.038 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 -0.161 62.016 62.100 0.129 0.000 1.040 86 T CB 0.834 69.769 68.868 0.111 0.000 1.472 86 T HN 0.563 nan 8.240 nan 0.000 0.500 87 A N 0.291 122.860 122.820 -0.418 0.000 2.604 87 A HA 0.596 4.916 4.320 0.000 0.000 0.295 87 A C 0.498 177.933 177.584 -0.247 0.000 1.067 87 A CA 0.167 51.874 52.037 -0.550 0.000 0.683 87 A CB 1.001 19.241 19.000 -1.266 0.000 1.281 87 A HN 0.953 nan 8.150 nan 0.000 0.407 88 E N 0.912 121.071 120.200 -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 1.507 57.941 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 0.470 nan 8.360 nan 0.000 0.491 89 V N 0.465 120.447 119.914 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 0.316 0.000 1.068 89 V CA 0.277 62.713 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 1.017 121.438 120.300 0.201 0.000 2.745 90 Y HA 0.334 4.884 4.550 0.000 0.000 0.335 90 Y C 1.245 177.262 175.900 0.195 0.000 1.212 90 Y CA -0.255 57.988 58.100 0.237 0.000 1.535 90 Y CB -1.038 37.572 38.460 0.250 0.000 1.220 90 Y HN 0.406 nan 8.280 nan 0.000 0.531 91 A N 3.196 126.219 122.820 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 -1.938 17.186 19.000 0.206 0.000 1.011 91 A HN 2.194 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 -1.466 107.433 108.800 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 0.962 175.951 174.900 0.148 0.000 0.998 93 G CA 1.243 46.428 45.100 0.143 0.000 0.621 93 G HN 1.008 nan 8.290 nan 0.000 0.524 94 K N 0.719 121.213 120.400 0.156 0.000 2.097 94 K HA 0.197 4.517 4.320 0.000 0.000 0.206 94 K C 3.011 179.730 176.600 0.198 0.000 1.049 94 K CA 1.516 57.895 56.287 0.153 0.000 0.933 94 K CB -0.295 32.287 32.500 0.137 0.000 0.717 94 K HN 0.583 nan 8.250 nan 0.000 0.442 95 A N 1.781 124.752 122.820 0.251 0.000 1.892 95 A HA -0.265 4.055 4.320 0.000 0.000 0.218 95 A C 1.959 179.698 177.584 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 18.732 19.000 0.374 0.000 0.822 95 A HN 0.324 nan 8.150 nan 0.000 0.447 96 E N -0.566 119.752 120.200 0.196 0.000 2.077 96 E HA -0.125 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 1.304 57.791 56.400 0.145 0.000 0.800 96 E CB -0.269 29.497 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 1.381 63.746 62.300 0.108 0.000 1.024 97 V CB -0.444 31.435 31.823 0.093 0.000 0.648 97 V HN 0.139 nan 8.190 nan 0.000 0.447 98 V N -0.211 119.807 119.914 0.174 0.000 2.255 98 V HA -0.265 3.855 4.120 0.000 0.000 0.247 98 V C 2.418 178.660 176.094 0.246 0.000 1.051 98 V CA 2.213 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 -1.406 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 -0.916 107.950 108.800 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 0.812 45.948 45.100 0.059 0.000 0.771 100 G HN 0.493 nan 8.290 nan 0.000 0.545 101 N N 0.749 119.474 118.700 0.042 0.000 2.142 101 N HA -0.042 4.698 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 0.843 53.896 53.050 0.005 0.000 0.852 101 N CB -0.222 38.273 38.487 0.014 0.000 0.998 101 N HN 0.356 nan 8.380 nan 0.000 0.424 102 I N 1.221 121.793 120.570 0.003 0.000 2.226 102 I HA -0.225 3.946 4.170 0.000 0.000 0.245 102 I C 2.090 178.106 176.117 -0.167 0.000 1.100 102 I CA 0.930 62.199 61.300 -0.052 0.000 1.374 102 I CB -0.273 37.772 38.000 0.075 0.000 1.057 102 I HN 0.030 nan 8.210 nan 0.000 0.413 103 I N 0.587 121.124 120.570 -0.054 0.000 2.179 103 I HA -0.274 3.896 4.170 0.000 0.000 0.242 103 I C 2.527 178.552 176.117 -0.153 0.000 1.088 103 I CA 1.259 62.525 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 0.962 121.295 120.400 -0.112 0.000 2.057 104 K HA -0.158 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 1.162 57.381 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 1.233 121.517 120.400 -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 1.318 57.476 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 -0.715 119.342 120.400 -0.571 0.000 2.217 106 K HA -0.022 4.299 4.320 0.000 0.000 0.202 106 K C 1.369 177.518 176.600 -0.752 0.000 1.051 106 K CA 1.157 56.898 56.287 -0.909 0.000 0.952 106 K CB -0.291 30.980 32.500 -2.050 0.000 0.736 106 K HN 0.537 nan 8.250 nan 0.000 0.453 107 G N 1.023 109.513 108.800 -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 -0.185 174.623 174.900 -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 0.968 122.172 121.300 -0.159 0.000 2.231 108 W HA 0.340 5.000 4.660 0.000 0.000 0.341 108 W C 1.149 177.641 176.519 -0.045 0.000 1.298 108 W CA -0.513 56.729 57.345 -0.171 0.000 1.266 108 W CB 0.200 29.404 29.460 -0.427 0.000 1.172 108 W HN 0.159 nan 8.180 nan 0.000 0.568 109 R N 2.015 122.671 120.500 0.260 0.000 2.522 109 R HA -0.031 4.309 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 -0.339 55.871 56.100 0.184 0.000 1.049 109 R CB 0.442 30.843 30.300 0.168 0.000 0.956 109 R HN 0.257 nan 8.270 nan 0.000 0.422 110 R N 2.138 122.721 120.500 0.137 0.000 2.139 110 R HA -0.153 4.187 4.340 0.000 0.000 0.243 110 R C 1.657 178.057 176.300 0.166 0.000 1.145 110 R CA 2.310 58.483 56.100 0.122 0.000 0.976 110 R CB -0.340 29.999 30.300 0.066 0.000 0.866 110 R HN 0.726 nan 8.270 nan 0.000 0.449 111 S N -1.149 114.650 115.700 0.165 0.000 2.603 111 S HA -0.055 4.415 4.470 0.000 0.000 0.229 111 S C 1.399 176.087 174.600 0.147 0.000 0.972 111 S CA 0.647 58.942 58.200 0.159 0.000 0.935 111 S CB -0.196 63.080 63.200 0.127 0.000 0.769 111 S HN 0.423 nan 8.310 nan 0.000 0.536 112 S N 0.026 115.834 115.700 0.179 0.000 2.539 112 S HA 0.456 4.926 4.470 0.000 0.000 0.221 112 S C 0.167 174.896 174.600 0.215 0.000 0.987 112 S CA -0.712 57.594 58.200 0.177 0.000 0.929 112 S CB -0.268 63.078 63.200 0.243 0.000 0.832 112 S HN 0.434 nan 8.310 nan 0.000 0.492 113 L N 1.415 122.779 121.223 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 2.254 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 3.887 123.966 119.914 0.274 0.000 2.340 114 V HA 0.348 4.468 4.120 0.000 0.000 0.277 114 V C -0.179 176.073 176.094 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 4.303 125.019 120.570 0.242 0.000 2.385 115 I HA 0.604 4.774 4.170 0.000 0.000 0.294 115 I C 0.545 176.793 176.117 0.218 0.000 0.988 115 I CA 0.095 61.534 61.300 0.231 0.000 1.265 115 I CB 1.725 39.822 38.000 0.162 0.000 1.388 115 I HN 0.689 nan 8.210 nan 0.000 0.480 116 T N 1.245 115.934 114.554 0.224 0.000 2.912 116 T HA 0.657 5.007 4.350 0.000 0.000 0.299 116 T C -0.446 174.384 174.700 0.217 0.000 1.052 116 T CA -0.706 61.555 62.100 0.268 0.000 0.996 116 T CB 2.392 71.500 68.868 0.400 0.000 1.070 116 T HN 0.633 nan 8.240 nan 0.000 0.465 117 T N 1.070 115.760 114.554 0.228 0.000 2.900 117 T HA 0.666 5.016 4.350 0.000 0.000 0.303 117 T C -1.462 173.338 174.700 0.167 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 2.600 123.024 120.400 0.040 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 1.164 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 3.068 123.706 120.570 0.114 0.000 2.509 119 I HA 0.413 4.583 4.170 0.000 0.000 0.293 119 I C -0.309 175.914 176.117 0.177 0.000 1.020 119 I CA -0.246 61.114 61.300 0.100 0.000 1.088 119 I CB 1.393 39.391 38.000 -0.004 0.000 1.267 119 I HN 0.795 nan 8.210 nan 0.000 0.430 120 F N 4.442 124.401 119.950 0.014 0.000 1.682 120 F HA 0.070 4.597 4.527 0.000 0.000 0.284 120 F C -1.085 174.560 175.800 -0.259 0.000 1.227 120 F CA -0.085 57.773 58.000 -0.236 0.000 1.277 120 F CB 0.222 38.738 39.000 -0.806 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 0.690 177.283 176.519 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 1.278 110.193 108.800 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 0.158 175.135 174.900 0.128 0.000 1.016 122 G CA 0.058 45.294 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 1.465 178.074 176.600 0.014 0.000 1.042 124 K CA 0.796 57.103 56.287 0.033 0.000 0.987 124 K CB 0.286 32.805 32.500 0.033 0.000 0.779 124 K HN 0.762 nan 8.250 nan 0.000 0.484 125 A N 1.587 124.408 122.820 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 0.564 19.558 19.000 -0.009 0.000 1.013 125 A HN 0.188 nan 8.150 nan 0.000 0.493 126 E N 0.936 121.118 120.200 -0.029 0.000 2.070 126 E HA -0.200 4.151 4.350 0.000 0.000 0.197 126 E C 1.738 178.290 176.600 -0.080 0.000 1.004 126 E CA 2.634 59.008 56.400 -0.042 0.000 0.805 126 E CB -0.366 29.317 29.700 -0.029 0.000 0.744 126 E HN 0.791 nan 8.360 nan 0.000 0.451 127 T N -2.298 112.212 114.554 -0.074 0.000 3.252 127 T HA 0.127 4.477 4.350 0.000 0.000 0.250 127 T C 0.786 175.398 174.700 -0.146 0.000 1.123 127 T CA 0.260 62.304 62.100 -0.093 0.000 1.006 127 T CB -0.094 68.745 68.868 -0.048 0.000 0.992 127 T HN 0.152 nan 8.240 nan 0.000 0.547 128 E N 1.155 121.237 120.200 -0.196 0.000 2.419 128 E HA 0.179 4.529 4.350 0.000 0.000 0.190 128 E C 0.528 176.678 176.600 -0.750 0.000 1.040 128 E CA -0.373 55.838 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 0.683 nan 8.360 nan 0.000 0.462 129 R N -1.509 118.554 120.500 -0.729 0.000 2.774 129 R HA 0.739 5.080 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 0.463 108.503 108.800 -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 -0.594 173.943 174.900 -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 1.333 122.394 121.223 -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 -0.066 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 -0.960 114.696 115.700 -0.074 0.000 2.593 132 S HA 0.163 4.633 4.470 0.000 0.000 0.269 132 S C 1.232 175.794 174.600 -0.063 0.000 1.334 132 S CA -0.507 57.654 58.200 -0.064 0.000 1.015 132 S CB 1.663 64.825 63.200 -0.062 0.000 0.912 132 S HN 0.396 nan 8.310 nan 0.000 0.541 133 R N 1.336 121.789 120.500 -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 1.967 58.011 56.100 -0.094 0.000 0.960 133 R CB -0.474 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 -0.712 119.655 120.400 -0.055 0.000 2.020 134 K HA -0.273 4.047 4.320 0.000 0.000 0.212 134 K C 2.139 178.739 176.600 0.001 0.000 1.050 134 K CA 2.199 58.468 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 0.307 119.320 119.070 -0.094 0.000 2.428 135 H HA 0.073 4.630 4.556 0.000 0.000 0.296 135 H C 1.805 177.084 175.328 -0.081 0.000 1.062 135 H CA 1.504 57.493 56.048 -0.098 0.000 1.350 135 H CB 0.000 29.669 29.762 -0.155 0.000 1.403 135 H HN 0.219 nan 8.280 nan 0.000 0.533 136 I N -0.079 120.369 120.570 -0.205 0.000 2.226 136 I HA -0.246 3.924 4.170 0.000 0.000 0.245 136 I C 1.778 177.787 176.117 -0.180 0.000 1.100 136 I CA 0.714 61.880 61.300 -0.223 0.000 1.374 136 I CB -0.167 37.750 38.000 -0.138 0.000 1.057 136 I HN 0.269 nan 8.210 nan 0.000 0.413 137 I N 0.868 121.373 120.570 -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 1.788 63.057 61.300 -0.051 0.000 1.342 137 I CB -1.415 36.579 38.000 -0.010 0.000 1.053 137 I HN 0.313 nan 8.210 nan 0.000 0.404 138 E N 0.896 121.050 120.200 -0.076 0.000 2.118 138 E HA -0.160 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 1.247 57.619 56.400 -0.048 0.000 0.804 138 E CB -0.381 29.327 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 0.521 45.420 45.100 -0.335 0.000 0.783 139 G HN 0.151 nan 8.290 nan 0.000 0.537 140 L N 0.749 121.886 121.223 -0.143 0.000 2.141 140 L HA 0.140 4.480 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 2.212 57.018 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 -0.697 119.686 120.400 -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 1.266 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 0.547 123.369 122.820 0.004 0.000 1.873 142 A HA -0.115 4.206 4.320 0.000 0.000 0.215 142 A C 2.182 179.784 177.584 0.030 0.000 1.186 142 A CA 1.943 53.994 52.037 0.023 0.000 0.616 142 A CB -0.691 18.331 19.000 0.036 0.000 0.823 142 A HN 0.347 nan 8.150 nan 0.000 0.442 143 S N 0.003 115.719 115.700 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 59.764 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 1.112 122.350 121.223 0.024 0.000 2.083 144 L HA -0.146 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 -0.107 120.106 120.200 0.021 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 0.981 57.394 56.400 0.021 0.000 0.799 145 E CB -0.026 29.687 29.700 0.023 0.000 0.748 145 E HN 0.411 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 2.395 178.723 176.300 0.047 0.000 1.131 146 R CA 0.921 57.050 56.100 0.048 0.000 0.960 146 R CB -0.300 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 0.754 122.002 121.223 0.042 0.000 2.376 147 L HA -0.073 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 0.583 55.446 54.840 0.038 0.000 0.816 147 L CB -0.194 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 0.124 119.929 119.800 0.009 0.000 2.470 148 Q HA -0.181 4.159 4.340 0.000 0.000 0.294 148 Q C -0.794 175.189 176.000 -0.027 0.000 1.356 148 Q CA 0.416 56.217 55.803 -0.004 0.000 0.805 148 Q CB -1.820 26.916 28.738 -0.003 0.000 1.157 148 Q HN 0.433 nan 8.270 nan 0.000 0.431 149 L N -1.056 120.143 121.223 -0.040 0.000 2.371 149 L HA 0.301 4.641 4.340 0.000 0.000 0.262 149 L C 1.268 178.085 176.870 -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 43.524 42.059 -0.136 0.000 1.354 149 L HN 0.056 nan 8.230 nan 0.000 0.415 150 E N 0.925 121.043 120.200 -0.136 0.000 2.216 150 E HA -0.059 4.291 4.350 0.000 0.000 0.192 150 E C -1.088 175.572 176.600 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 0.122 0.000 0.772 150 E HN 0.483 nan 8.360 nan 0.000 0.479 151 Y N -2.853 117.462 120.300 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 -1.884 56.231 58.100 0.025 0.000 1.059 151 Y CB 0.663 39.130 38.460 0.011 0.000 1.315 151 Y HN -0.247 nan 8.280 nan 0.000 0.455 152 V N -1.425 118.637 119.914 0.247 0.000 2.850 152 V HA 0.510 4.630 4.120 0.000 0.000 0.315 152 V C 0.033 176.324 176.094 0.329 0.000 1.064 152 V CA -0.497 61.928 62.300 0.207 0.000 0.979 152 V CB 1.991 33.908 31.823 0.157 0.000 1.039 152 V HN 0.975 nan 8.190 nan 0.000 0.452 153 D N 0.712 121.291 120.400 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 1.583 55.779 54.000 0.326 0.000 0.831 153 D CB 0.641 41.612 40.800 0.285 0.000 0.974 153 D HN 0.437 nan 8.370 nan 0.000 0.469 154 V N 1.182 121.214 119.914 0.197 0.000 2.686 154 V HA 0.266 4.386 4.120 0.000 0.000 0.306 154 V C -0.463 175.651 176.094 0.033 0.000 1.065 154 V CA -0.905 61.425 62.300 0.050 0.000 0.894 154 V CB 2.879 34.616 31.823 -0.142 0.000 1.004 154 V HN -0.178 nan 8.190 nan 0.000 0.424 155 V N 5.752 125.655 119.914 -0.019 0.000 2.384 155 V HA 0.693 4.813 4.120 0.000 0.000 0.287 155 V C -1.074 175.020 176.094 -0.000 0.000 1.020 155 V CA -0.162 62.181 62.300 0.071 0.000 0.850 155 V CB 1.169 33.042 31.823 0.084 0.000 0.987 155 V HN 0.632 nan 8.190 nan 0.000 0.436 156 F N 4.481 124.489 119.950 0.096 0.000 2.483 156 F HA 0.788 5.315 4.527 0.000 0.000 0.329 156 F C 0.703 176.563 175.800 0.099 0.000 1.064 156 F CA -0.443 57.605 58.000 0.080 0.000 0.986 156 F CB 1.731 40.735 39.000 0.007 0.000 1.218 156 F HN 0.608 nan 8.300 nan 0.000 0.484 157 A N 1.485 124.499 122.820 0.324 0.000 2.269 157 A HA 0.232 4.552 4.320 0.000 0.000 0.302 157 A C 0.857 178.610 177.584 0.283 0.000 1.266 157 A CA -0.429 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 1.305 120.123 118.700 0.196 0.000 2.364 158 N HA -0.106 4.634 4.740 0.000 0.000 0.183 158 N C 0.500 175.991 175.510 -0.032 0.000 1.022 158 N CA 1.132 54.207 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 0.848 nan 8.380 nan 0.000 0.438 159 R N -1.822 118.668 120.500 -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 0.101 0.000 1.016 159 R CA -1.375 54.699 56.100 -0.042 0.000 0.854 159 R CB 0.488 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 -1.914 174.372 176.300 -0.023 0.000 1.116 161 D CA -2.213 51.852 54.000 0.107 0.000 0.853 161 D CB 1.172 42.047 40.800 0.125 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 0.659 177.946 177.300 -0.022 0.000 1.152 162 P CA 0.459 63.541 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 -1.123 117.571 118.700 -0.010 0.000 2.398 163 N HA 0.032 4.772 4.740 0.000 0.000 0.188 163 N C -0.136 175.354 175.510 -0.032 0.000 1.122 163 N CA 0.725 53.762 53.050 -0.021 0.000 0.866 163 N CB -0.033 38.441 38.487 -0.021 0.000 0.970 163 N HN 0.135 nan 8.380 nan 0.000 0.462 164 T N 1.846 116.379 114.554 -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 2.593 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 0.919 178.219 177.300 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 2.823 122.439 119.600 0.026 0.000 2.149 166 M HA -0.204 4.277 4.480 0.000 0.000 0.261 166 M C 1.752 178.103 176.300 0.084 0.000 1.064 166 M CA 1.830 57.177 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 -0.477 119.757 120.200 0.057 0.000 2.051 167 E HA -0.283 4.067 4.350 0.000 0.000 0.192 167 E C 1.974 178.541 176.600 -0.055 0.000 0.991 167 E CA 1.652 58.061 56.400 0.016 0.000 0.799 167 E CB -0.228 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 1.751 58.098 56.400 -0.089 0.000 0.801 168 E CB 0.053 29.707 29.700 -0.078 0.000 0.743 168 E HN 0.197 nan 8.360 nan 0.000 0.453 169 T N 0.267 114.786 114.554 -0.058 0.000 2.737 169 T HA -0.112 4.238 4.350 0.000 0.000 0.265 169 T C 1.920 176.496 174.700 -0.207 0.000 1.038 169 T CA 1.345 63.397 62.100 -0.080 0.000 1.144 169 T CB -0.160 68.737 68.868 0.048 0.000 0.866 169 T HN 0.034 nan 8.240 nan 0.000 0.434 170 V N 1.444 121.281 119.914 -0.128 0.000 2.407 170 V HA -0.149 3.971 4.120 0.000 0.000 0.248 170 V C 2.592 178.561 176.094 -0.208 0.000 1.055 170 V CA 1.531 63.711 62.300 -0.200 0.000 1.049 170 V CB -0.607 31.262 31.823 0.077 0.000 0.662 170 V HN 0.368 nan 8.190 nan 0.000 0.455 171 R N 0.122 120.542 120.500 -0.134 0.000 2.066 171 R HA -0.102 4.239 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 1.244 123.967 122.820 -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 1.497 53.451 52.037 -0.138 0.000 0.623 172 A CB -0.381 18.528 19.000 -0.151 0.000 0.826 172 A HN 0.125 nan 8.150 nan 0.000 0.444 173 M N -0.426 118.927 119.600 -0.412 0.000 2.117 173 M HA -0.115 4.366 4.480 0.000 0.000 0.262 173 M C 2.224 178.279 176.300 -0.407 0.000 1.065 173 M CA 2.135 57.060 55.300 -0.624 0.000 1.114 173 M CB -2.073 29.546 32.600 -1.636 0.000 1.361 173 M HN 0.462 nan 8.290 nan 0.000 0.408 174 T N -0.998 113.369 114.554 -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 1.870 63.897 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 1.592 120.575 119.070 -0.144 0.000 2.290 175 H HA -0.077 4.479 4.556 0.000 0.000 0.298 175 H C 2.196 177.466 175.328 -0.098 0.000 1.087 175 H CA 2.089 58.071 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 -0.972 118.832 119.914 -0.184 0.000 2.594 176 V HA -0.163 3.957 4.120 0.000 0.000 0.253 176 V C 2.431 178.416 176.094 -0.183 0.000 1.069 176 V CA 1.929 64.104 62.300 -0.207 0.000 1.082 176 V CB -0.833 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 0.914 121.393 120.570 -0.151 0.000 2.286 177 I HA -0.126 4.045 4.170 0.000 0.000 0.245 177 I C 2.508 178.527 176.117 -0.163 0.000 1.104 177 I CA 1.572 62.792 61.300 -0.132 0.000 1.397 177 I CB -0.557 37.390 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 1.516 176.909 175.510 -0.194 0.000 1.025 178 N CA 0.872 53.825 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 -0.212 119.423 119.800 -0.275 0.000 2.403 179 Q HA 0.139 4.479 4.340 0.000 0.000 0.203 179 Q C 0.736 176.646 176.000 -0.149 0.000 0.932 179 Q CA 0.068 55.724 55.803 -0.245 0.000 0.945 179 Q CB 0.078 28.599 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 3.638 3.960 0.000 0.000 0.257 180 G HA3 -0.323 3.638 3.960 0.000 0.000 0.257 180 G C 0.750 175.627 174.900 -0.039 0.000 1.010 180 G CA 0.812 45.833 45.100 -0.133 0.000 0.736 180 G HN 0.381 nan 8.290 nan 0.000 0.513 181 M N -0.394 119.189 119.600 -0.030 0.000 2.514 181 M HA 0.465 4.945 4.480 0.000 0.000 0.258 181 M C 1.104 177.468 176.300 0.108 0.000 1.119 181 M CA 1.390 56.722 55.300 0.053 0.000 1.111 181 M CB 0.421 33.018 32.600 -0.005 0.000 1.390 181 M HN 0.790 nan 8.290 nan 0.000 0.475 182 A N -0.610 122.233 122.820 0.038 0.000 2.612 182 A HA 0.608 4.928 4.320 0.000 0.000 0.293 182 A C 0.017 177.571 177.584 -0.050 0.000 1.075 182 A CA -0.711 51.367 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 0.050 nan 8.150 nan 0.000 0.411 183 M N -0.468 119.113 119.600 -0.032 0.000 2.466 183 M HA 0.243 4.723 4.480 0.000 0.000 0.265 183 M C -0.547 175.435 176.300 -0.531 0.000 1.122 183 M CA 1.468 56.591 55.300 -0.295 0.000 1.157 183 M CB -0.736 31.761 32.600 -0.173 0.000 1.352 183 M HN 0.692 nan 8.290 nan 0.000 0.464 184 Y N -1.222 119.085 120.300 0.011 0.000 2.705 184 Y HA 0.493 5.043 4.550 0.000 0.000 0.332 184 Y C -0.820 175.101 175.900 0.034 0.000 1.221 184 Y CA -1.969 56.135 58.100 0.007 0.000 1.059 184 Y CB 0.775 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 0.106 121.370 121.300 -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 -1.474 55.725 57.345 -0.244 0.000 1.166 185 W CB 1.495 30.860 29.460 -0.158 0.000 1.437 185 W HN 0.813 nan 8.180 nan 0.000 0.551 186 G N 0.699 109.114 108.800 -0.640 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 -1.192 173.484 174.900 -0.374 0.000 1.408 186 G CA -0.614 44.004 45.100 -0.803 0.000 0.852 186 G HN 0.728 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 -0.593 0.000 1.018 187 T CB 1.904 69.922 68.868 -1.415 0.000 1.151 187 T HN 1.152 nan 8.240 nan 0.000 0.529 188 S N -0.163 115.454 115.700 -0.138 0.000 2.603 188 S HA 0.464 4.934 4.470 0.000 0.000 0.274 188 S C -0.376 174.397 174.600 0.288 0.000 1.168 188 S CA -0.756 57.507 58.200 0.105 0.000 0.963 188 S CB 0.488 63.718 63.200 0.051 0.000 1.078 188 S HN 0.936 nan 8.310 nan 0.000 0.477 189 R N 0.803 121.482 120.500 0.299 0.000 3.776 189 R HA -0.154 4.186 4.340 0.000 0.000 0.312 189 R C -1.302 175.226 176.300 0.379 0.000 1.181 189 R CA 1.055 57.335 56.100 0.300 0.000 0.836 189 R CB -1.828 28.616 30.300 0.241 0.000 1.324 189 R HN 0.516 nan 8.270 nan 0.000 0.501 190 W N 1.145 122.486 121.300 0.068 0.000 2.448 190 W HA 0.416 5.076 4.660 0.000 0.000 0.339 190 W C 1.015 177.561 176.519 0.043 0.000 1.124 190 W CA -0.525 56.856 57.345 0.060 0.000 1.262 190 W CB 0.919 30.427 29.460 0.080 0.000 1.251 190 W HN 0.088 nan 8.180 nan 0.000 0.597 191 S N 0.160 115.997 115.700 0.228 0.000 2.632 191 S HA 0.218 4.689 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 -0.284 58.000 58.200 0.140 0.000 0.998 191 S CB 1.400 64.643 63.200 0.072 0.000 0.953 191 S HN 0.379 nan 8.310 nan 0.000 0.547 192 S N 1.201 116.960 115.700 0.100 0.000 2.365 192 S HA -0.167 4.303 4.470 0.000 0.000 0.225 192 S C 1.891 176.550 174.600 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 1.563 121.213 119.600 0.083 0.000 2.108 193 M HA -0.146 4.334 4.480 0.000 0.000 0.261 193 M C 1.823 178.193 176.300 0.116 0.000 1.066 193 M CA 1.716 57.064 55.300 0.080 0.000 1.107 193 M CB -0.737 31.894 32.600 0.051 0.000 1.356 193 M HN 0.338 nan 8.290 nan 0.000 0.406 194 E N 0.255 120.533 120.200 0.130 0.000 2.077 194 E HA -0.187 4.163 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 1.625 58.119 56.400 0.157 0.000 0.800 194 E CB -0.221 29.483 29.700 0.007 0.000 0.746 194 E HN 0.580 nan 8.360 nan 0.000 0.452 195 I N 0.520 121.356 120.570 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 0.860 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 1.824 57.229 55.300 0.175 0.000 1.110 196 M CB -0.512 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 -0.594 119.733 120.200 0.212 0.000 2.110 197 E HA -0.195 4.155 4.350 0.000 0.000 0.193 197 E C 1.802 178.555 176.600 0.254 0.000 0.988 197 E CA 1.280 57.797 56.400 0.194 0.000 0.804 197 E CB -0.157 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 0.420 123.458 122.820 0.363 0.000 1.877 198 A HA -0.204 4.116 4.320 0.000 0.000 0.216 198 A C 2.057 179.830 177.584 0.315 0.000 1.186 198 A CA 1.470 53.767 52.037 0.434 0.000 0.620 198 A CB -1.024 18.336 19.000 0.600 0.000 0.822 198 A HN 0.574 nan 8.150 nan 0.000 0.443 199 Y N 0.760 121.160 120.300 0.167 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 1.803 59.962 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 -0.909 114.884 115.700 0.154 0.000 2.353 200 S HA -0.205 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 1.770 60.001 58.200 0.051 0.000 1.025 200 S CB -0.958 62.300 63.200 0.097 0.000 0.902 200 S HN 0.311 nan 8.310 nan 0.000 0.440 201 V N 2.264 122.219 119.914 0.069 0.000 2.287 201 V HA -0.202 3.918 4.120 0.000 0.000 0.248 201 V C 2.897 179.050 176.094 0.098 0.000 1.053 201 V CA 1.971 64.353 62.300 0.137 0.000 1.027 201 V CB -1.450 30.518 31.823 0.242 0.000 0.646 201 V HN 0.649 nan 8.190 nan 0.000 0.447 202 A N -0.202 122.642 122.820 0.039 0.000 1.883 202 A HA -0.222 4.098 4.320 0.000 0.000 0.217 202 A C 2.302 179.811 177.584 -0.125 0.000 1.186 202 A CA 1.714 53.746 52.037 -0.007 0.000 0.624 202 A CB -0.471 18.511 19.000 -0.030 0.000 0.822 202 A HN 0.415 nan 8.150 nan 0.000 0.444 203 R N -0.410 119.915 120.500 -0.292 0.000 2.115 203 R HA -0.114 4.227 4.340 0.000 0.000 0.230 203 R C 2.281 178.452 176.300 -0.215 0.000 1.111 203 R CA 1.564 57.501 56.100 -0.272 0.000 0.976 203 R CB -0.909 29.184 30.300 -0.344 0.000 0.870 203 R HN 0.890 nan 8.270 nan 0.000 0.445 204 Q N -0.487 119.138 119.800 -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 1.338 56.842 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 0.320 nan 8.270 nan 0.000 0.439 205 F N 0.139 120.068 119.950 -0.034 0.000 2.653 205 F HA 0.298 4.826 4.527 0.000 0.000 0.304 205 F C 0.084 175.866 175.800 -0.030 0.000 1.092 205 F CA -0.179 57.805 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 1.823 120.557 118.700 0.056 0.000 2.746 206 N HA -0.175 4.565 4.740 0.000 0.000 0.250 206 N C -0.712 174.827 175.510 0.049 0.000 1.055 206 N CA -0.270 52.796 53.050 0.026 0.000 0.699 206 N CB -0.741 37.761 38.487 0.026 0.000 0.919 206 N HN 0.244 nan 8.380 nan 0.000 0.548 207 L N 0.347 121.607 121.223 0.060 0.000 2.421 207 L HA 0.627 4.968 4.340 0.000 0.000 0.267 207 L C 0.749 177.661 176.870 0.070 0.000 1.036 207 L CA -1.159 53.722 54.840 0.069 0.000 0.829 207 L CB 0.845 42.961 42.059 0.095 0.000 1.437 207 L HN 0.057 nan 8.230 nan 0.000 0.488 208 I N 1.351 121.995 120.570 0.124 0.000 2.315 208 I HA 0.251 4.421 4.170 0.000 0.000 0.291 208 I C -2.188 174.143 176.117 0.356 0.000 1.006 208 I CA -1.722 59.691 61.300 0.189 0.000 1.265 208 I CB 1.348 39.471 38.000 0.204 0.000 1.387 208 I HN 0.201 nan 8.210 nan 0.000 0.475 209 P HA 0.200 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 -1.106 62.078 63.100 0.139 0.000 0.791 209 P CB -0.035 31.739 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 -1.369 0.000 0.955 211 I N -1.161 119.089 120.570 -0.533 0.000 4.070 211 I HA 0.379 4.550 4.170 0.000 0.000 0.328 211 I C 0.098 176.063 176.117 -0.252 0.000 1.298 211 I CA 0.059 61.185 61.300 -0.289 0.000 1.173 211 I CB 0.255 38.122 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 5.124 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 58.553 59.018 -0.135 0.000 1.319 212 C CB 1.744 29.462 27.740 -0.036 0.000 1.640 212 C HN 0.507 nan 8.230 nan 0.000 0.477 213 E N 2.355 122.569 120.200 0.022 0.000 2.224 213 E HA 0.423 4.773 4.350 0.000 0.000 0.265 213 E C -1.166 175.478 176.600 0.073 0.000 0.878 213 E CA 0.032 56.454 56.400 0.036 0.000 0.759 213 E CB 1.444 31.128 29.700 -0.027 0.000 1.164 213 E HN 0.676 nan 8.360 nan 0.000 0.414 214 Q N 2.902 122.746 119.800 0.072 0.000 2.406 214 Q HA 0.594 4.934 4.340 0.000 0.000 0.242 214 Q C -1.135 175.026 176.000 0.269 0.000 1.036 214 Q CA -0.548 55.290 55.803 0.059 0.000 0.904 214 Q CB 1.183 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 3.204 126.077 122.820 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 51.245 52.037 -0.144 0.000 0.807 215 A CB 1.162 20.070 19.000 -0.153 0.000 1.250 215 A HN 0.756 nan 8.150 nan 0.000 0.468 216 E N 0.305 119.712 120.200 -1.323 0.000 2.360 216 E HA 0.323 4.673 4.350 0.000 0.000 0.269 216 E C -1.766 174.465 176.600 -0.615 0.000 1.022 216 E CA 0.104 55.478 56.400 -1.709 0.000 0.887 216 E CB 0.455 29.141 29.700 -1.690 0.000 0.990 216 E HN 0.539 nan 8.360 nan 0.000 0.426 217 Y N 4.455 124.423 120.300 -0.554 0.000 2.313 217 Y HA 0.272 4.823 4.550 0.000 0.000 0.320 217 Y C -1.642 174.212 175.900 -0.077 0.000 1.171 217 Y CA -0.523 57.383 58.100 -0.322 0.000 1.093 217 Y CB 0.713 39.042 38.460 -0.218 0.000 1.224 217 Y HN 0.787 nan 8.280 nan 0.000 0.421 218 H N 2.146 121.068 119.070 -0.246 0.000 2.967 218 H HA 0.389 4.945 4.556 0.000 0.000 0.318 218 H C 0.076 175.282 175.328 -0.203 0.000 1.375 218 H CA -1.057 54.888 56.048 -0.170 0.000 1.132 218 H CB 0.628 30.386 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 0.009 175.911 176.300 -0.664 0.000 1.073 219 M CA 1.991 56.749 55.300 -0.903 0.000 1.056 219 M CB -0.359 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 0.211 0.000 2.654 220 F HA 0.278 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 57.772 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 -0.101 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 29.129 28.738 -0.635 0.000 1.386 221 Q HN 0.341 nan 8.270 nan 0.000 0.453 222 R N 1.247 121.783 120.500 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 0.086 0.000 0.876 222 R CA -0.267 55.955 56.100 0.204 0.000 1.062 222 R CB 0.276 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 1.805 58.201 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 -0.141 120.229 120.400 -0.050 0.000 2.009 224 K HA -0.134 4.186 4.320 0.000 0.000 0.210 224 K C 2.265 178.781 176.600 -0.141 0.000 1.049 224 K CA 1.723 57.965 56.287 -0.075 0.000 0.929 224 K CB -0.107 32.352 32.500 -0.068 0.000 0.714 224 K HN 0.029 nan 8.250 nan 0.000 0.440 225 V N 1.248 121.026 119.914 -0.227 0.000 2.453 225 V HA -0.171 3.949 4.120 0.000 0.000 0.247 225 V C 1.868 177.734 176.094 -0.381 0.000 1.048 225 V CA 1.783 63.839 62.300 -0.407 0.000 1.049 225 V CB -0.312 31.005 31.823 -0.842 0.000 0.672 225 V HN 0.370 nan 8.190 nan 0.000 0.457 226 E N -0.695 119.340 120.200 -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 0.943 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 0.295 120.135 119.914 -0.122 0.000 2.806 227 V HA -0.065 4.055 4.120 0.000 0.000 0.239 227 V C 1.894 177.952 176.094 -0.060 0.000 1.113 227 V CA 0.747 62.996 62.300 -0.085 0.000 1.137 227 V CB -0.020 31.764 31.823 -0.064 0.000 0.865 227 V HN 0.083 nan 8.190 nan 0.000 0.482 228 Q N -0.263 119.501 119.800 -0.061 0.000 2.089 228 Q HA -0.034 4.306 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 1.056 56.835 55.803 -0.039 0.000 0.834 228 Q CB -0.151 28.571 28.738 -0.026 0.000 0.906 228 Q HN 0.338 nan 8.270 nan 0.000 0.452 229 L N 0.920 122.093 121.223 -0.083 0.000 2.043 229 L HA -0.150 4.191 4.340 0.000 0.000 0.212 229 L C -0.780 176.049 176.870 -0.068 0.000 1.075 229 L CA 1.986 56.772 54.840 -0.090 0.000 0.752 229 L CB -1.496 40.471 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 1.524 178.871 177.300 0.079 0.000 1.150 230 P CA 0.941 64.024 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 -0.244 119.991 120.200 0.058 0.000 2.058 231 E HA -0.161 4.189 4.350 0.000 0.000 0.194 231 E C 1.852 178.466 176.600 0.023 0.000 0.997 231 E CA 1.240 57.678 56.400 0.064 0.000 0.801 231 E CB -1.108 28.605 29.700 0.022 0.000 0.746 231 E HN 0.145 nan 8.360 nan 0.000 0.450 232 L N -0.421 120.794 121.223 -0.013 0.000 2.141 232 L HA -0.092 4.248 4.340 0.000 0.000 0.209 232 L C 2.237 179.050 176.870 -0.096 0.000 1.094 232 L CA 0.737 55.540 54.840 -0.062 0.000 0.763 232 L CB -0.429 41.599 42.059 -0.052 0.000 0.908 232 L HN 0.183 nan 8.230 nan 0.000 0.437 233 F N 0.518 120.339 119.950 -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 1.717 59.536 58.000 -0.301 0.000 1.218 233 F CB -0.321 38.426 39.000 -0.422 0.000 0.984 233 F HN 0.102 nan 8.300 nan 0.000 0.472 234 H N 0.508 119.481 119.070 -0.162 0.000 2.357 234 H HA -0.050 4.506 4.556 0.000 0.000 0.301 234 H C 2.193 177.364 175.328 -0.262 0.000 1.082 234 H CA 1.613 57.514 56.048 -0.244 0.000 1.342 234 H CB -0.342 29.391 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 -0.005 4.315 4.320 0.000 0.000 0.205 235 K C 1.683 178.099 176.600 -0.308 0.000 1.049 235 K CA 1.484 57.671 56.287 -0.167 0.000 0.939 235 K CB 0.220 32.638 32.500 -0.136 0.000 0.717 235 K HN 0.331 nan 8.250 nan 0.000 0.438 236 I N -4.270 116.073 120.570 -0.379 0.000 3.817 236 I HA 0.399 4.569 4.170 0.000 0.000 0.325 236 I C 0.401 176.297 176.117 -0.369 0.000 1.550 236 I CA -0.234 60.755 61.300 -0.519 0.000 1.100 236 I CB 0.891 38.373 38.000 -0.863 0.000 1.216 236 I HN 0.215 nan 8.210 nan 0.000 0.481 237 G N 1.857 110.404 108.800 -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 0.383 45.218 45.100 -0.441 0.000 0.692 237 G HN 0.373 nan 8.290 nan 0.000 0.526 238 V N 0.936 120.759 119.914 -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 1.019 32.779 31.823 -0.106 0.000 0.974 238 V HN 0.636 nan 8.190 nan 0.000 0.480 239 G N 3.289 112.096 108.800 0.012 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 -0.235 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 -0.360 177.162 177.584 -0.104 0.000 1.159 240 A CA -0.563 51.400 52.037 -0.124 0.000 0.799 240 A CB 1.123 19.999 19.000 -0.207 0.000 1.194 240 A HN 0.726 nan 8.150 nan 0.000 0.479 241 M N 4.018 123.591 119.600 -0.045 0.000 2.125 241 M HA 0.428 4.908 4.480 0.000 0.000 0.321 241 M C -0.009 176.293 176.300 0.004 0.000 0.983 241 M CA -0.219 55.069 55.300 -0.021 0.000 0.934 241 M CB 1.349 33.960 32.600 0.019 0.000 1.542 241 M HN 0.823 nan 8.290 nan 0.000 0.424 242 T N 2.677 117.235 114.554 0.006 0.000 2.934 242 T HA 0.710 5.060 4.350 0.000 0.000 0.283 242 T C -0.670 174.141 174.700 0.184 0.000 1.005 242 T CA -0.665 61.452 62.100 0.029 0.000 1.041 242 T CB 1.043 69.939 68.868 0.046 0.000 1.042 242 T HN 0.830 nan 8.240 nan 0.000 0.505 243 W N -1.369 119.974 121.300 0.071 0.000 3.017 243 W HA 0.576 5.236 4.660 0.000 0.000 0.341 243 W C -0.596 176.027 176.519 0.175 0.000 1.180 243 W CA -1.280 56.119 57.345 0.090 0.000 1.097 243 W CB 0.124 29.608 29.460 0.039 0.000 1.468 243 W HN 0.826 nan 8.180 nan 0.000 0.584 244 S N 0.817 116.879 115.700 0.603 0.000 3.608 244 S HA -0.172 4.299 4.470 0.000 0.000 0.382 244 S C -1.786 173.034 174.600 0.367 0.000 0.945 244 S CA 0.707 59.220 58.200 0.522 0.000 1.256 244 S CB -1.423 62.203 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 0.888 178.295 177.300 0.178 0.000 1.146 245 P CA 0.928 64.153 63.100 0.208 0.000 0.808 245 P CB 0.138 31.936 31.700 0.162 0.000 0.779 246 L N -2.409 118.902 121.223 0.146 0.000 2.910 246 L HA 0.442 4.783 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 -0.390 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 1.219 178.828 177.584 0.042 0.000 1.487 247 A CA 0.513 52.431 52.037 -0.198 0.000 0.743 247 A CB -2.213 16.433 19.000 -0.591 0.000 1.070 247 A HN 0.678 nan 8.150 nan 0.000 0.439 248 C N -3.819 115.597 119.300 0.194 0.000 4.473 248 C HA -0.012 4.449 4.460 0.000 0.000 0.272 248 C C 2.618 177.661 174.990 0.089 0.000 1.434 248 C CA 1.792 60.922 59.018 0.185 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 2.336 249 G HA2 -0.209 3.751 3.960 0.000 0.000 0.194 249 G HA3 -0.209 3.751 3.960 0.000 0.000 0.194 249 G C 0.490 175.503 174.900 0.189 0.000 0.999 249 G CA 0.297 45.475 45.100 0.130 0.000 0.669 249 G HN 0.548 nan 8.290 nan 0.000 0.482 250 I N 1.166 121.777 120.570 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 0.010 0.000 1.129 250 I CA 1.620 62.908 61.300 -0.020 0.000 1.402 250 I CB -0.239 37.622 38.000 -0.231 0.000 1.069 250 I HN 0.161 nan 8.210 nan 0.000 0.424 251 V N 0.465 120.381 119.914 0.002 0.000 3.461 251 V HA -0.108 4.012 4.120 0.000 0.000 0.267 251 V C 2.284 178.403 176.094 0.042 0.000 1.186 251 V CA 1.495 63.817 62.300 0.036 0.000 1.154 251 V CB -0.472 31.375 31.823 0.040 0.000 0.802 251 V HN 0.552 nan 8.190 nan 0.000 0.474 252 S N 0.219 115.947 115.700 0.048 0.000 2.527 252 S HA 0.178 4.648 4.470 0.000 0.000 0.222 252 S C 1.823 176.432 174.600 0.016 0.000 0.985 252 S CA 0.757 58.973 58.200 0.026 0.000 0.921 252 S CB 0.213 63.422 63.200 0.014 0.000 0.772 252 S HN 1.039 nan 8.310 nan 0.000 0.529 253 G N 2.767 111.593 108.800 0.044 0.000 2.184 253 G HA2 -0.400 3.561 3.960 0.000 0.000 0.264 253 G HA3 -0.400 3.561 3.960 0.000 0.000 0.264 253 G C 0.717 175.615 174.900 -0.004 0.000 0.975 253 G CA 0.532 45.653 45.100 0.035 0.000 0.642 253 G HN 0.794 nan 8.290 nan 0.000 0.536 254 K N -0.469 119.886 120.400 -0.075 0.000 2.589 254 K HA -0.023 4.297 4.320 0.000 0.000 0.195 254 K C 0.818 177.127 176.600 -0.485 0.000 1.040 254 K CA 1.316 57.431 56.287 -0.287 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 0.144 120.406 120.300 -0.064 0.000 2.751 255 Y HA 0.257 4.807 4.550 0.000 0.000 0.289 255 Y C 1.089 176.954 175.900 -0.058 0.000 1.110 255 Y CA 0.388 58.447 58.100 -0.068 0.000 1.251 255 Y CB 0.466 38.875 38.460 -0.085 0.000 1.178 255 Y HN 0.410 nan 8.280 nan 0.000 0.540 256 D N -1.631 118.776 120.400 0.012 0.000 1.089 256 D HA -0.039 4.601 4.640 0.000 0.000 0.802 256 D C 0.636 176.926 176.300 -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 0.597 116.286 115.700 -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 59.038 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 1.154 nan 8.310 nan 0.000 0.491 258 G N 1.050 109.815 108.800 -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 0.308 175.169 174.900 -0.064 0.000 1.196 258 G CA 0.033 45.091 45.100 -0.070 0.000 0.908 258 G HN 0.756 nan 8.290 nan 0.000 0.524 259 I N -0.628 119.908 120.570 -0.056 0.000 2.886 259 I HA 0.814 4.984 4.170 0.000 0.000 0.299 259 I C -0.722 175.361 176.117 -0.056 0.000 1.044 259 I CA -1.361 59.913 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 -1.461 175.812 177.300 -0.045 0.000 1.203 260 P CA 0.596 63.670 63.100 -0.043 0.000 0.767 260 P CB -0.728 30.955 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 63.535 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 0.690 176.509 175.900 -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 0.801 175.326 174.600 -0.126 0.000 1.094 263 S CA -0.377 57.740 58.200 -0.137 0.000 1.081 263 S CB 1.169 64.291 63.200 -0.130 0.000 1.007 263 S HN 0.849 nan 8.310 nan 0.000 0.475 264 R N 1.972 122.399 120.500 -0.122 0.000 2.128 264 R HA 0.194 4.534 4.340 0.000 0.000 0.211 264 R C 1.984 178.137 176.300 -0.245 0.000 1.067 264 R CA 1.344 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 1.948 179.483 177.584 -0.081 0.000 1.161 265 A CA 2.032 53.998 52.037 -0.118 0.000 0.653 265 A CB -0.607 18.360 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 0.400 174.969 174.600 -0.050 0.000 0.982 266 S CA 0.352 58.528 58.200 -0.040 0.000 0.977 266 S CB -1.004 62.179 63.200 -0.027 0.000 0.814 266 S HN 1.086 nan 8.310 nan 0.000 0.464 267 L N 1.136 122.309 121.223 -0.082 0.000 2.416 267 L HA 0.843 5.183 4.340 0.000 0.000 0.262 267 L C 0.703 177.629 176.870 0.093 0.000 1.093 267 L CA -1.395 53.402 54.840 -0.071 0.000 0.801 267 L CB 0.269 42.154 42.059 -0.290 0.000 1.191 267 L HN 0.427 nan 8.230 nan 0.000 0.459 268 K N 1.685 122.149 120.400 0.106 0.000 2.453 268 K HA 0.318 4.638 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 0.418 56.791 56.287 0.143 0.000 1.059 268 K CB -0.361 32.197 32.500 0.097 0.000 0.901 268 K HN 2.443 nan 8.250 nan 0.000 0.475 269 G N 2.956 111.854 108.800 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 -0.259 174.646 174.900 0.007 0.000 0.977 269 G CA 0.365 45.515 45.100 0.083 0.000 0.641 269 G HN 0.637 nan 8.290 nan 0.000 0.533 270 Y N 0.743 121.060 120.300 0.028 0.000 2.801 270 Y HA 0.412 4.962 4.550 0.000 0.000 0.318 270 Y C 2.063 177.750 175.900 -0.355 0.000 1.073 270 Y CA 0.116 58.100 58.100 -0.193 0.000 1.360 270 Y CB 0.415 38.688 38.460 -0.311 0.000 1.220 270 Y HN 0.233 nan 8.280 nan 0.000 0.536 271 Q N 0.117 119.906 119.800 -0.019 0.000 2.135 271 Q HA -0.196 4.144 4.340 0.000 0.000 0.204 271 Q C 2.062 178.026 176.000 -0.061 0.000 0.981 271 Q CA 2.046 57.835 55.803 -0.023 0.000 0.856 271 Q CB -0.442 28.325 28.738 0.048 0.000 0.902 271 Q HN 0.791 nan 8.270 nan 0.000 0.425 272 W N 0.034 121.335 121.300 0.001 0.000 2.358 272 W HA -0.147 4.513 4.660 0.000 0.000 0.303 272 W C 1.411 177.939 176.519 0.016 0.000 1.208 272 W CA 0.549 57.895 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 -1.260 0.000 2.017 273 L HA -0.097 4.243 4.340 0.000 0.000 0.208 273 L C 3.025 179.587 176.870 -0.514 0.000 1.073 273 L CA 3.988 58.163 54.840 -1.109 0.000 0.745 273 L CB -1.437 39.853 42.059 -1.281 0.000 0.894 273 L HN 0.090 nan 8.230 nan 0.000 0.432 274 K N -0.678 119.491 120.400 -0.386 0.000 2.032 274 K HA -0.202 4.118 4.320 0.000 0.000 0.209 274 K C 1.891 178.384 176.600 -0.179 0.000 1.048 274 K CA 1.929 58.070 56.287 -0.243 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 0.185 120.513 120.400 -0.120 0.000 2.092 275 D HA -0.152 4.488 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 2.523 56.490 54.000 -0.056 0.000 0.828 275 D CB -0.338 40.468 40.800 0.010 0.000 0.963 275 D HN 0.577 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 1.371 57.624 56.287 -0.056 0.000 0.927 276 K CB -1.268 31.226 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 -0.227 0.000 2.286 277 I HA -0.162 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 -0.485 0.000 1.065 277 I HN 0.186 nan 8.210 nan 0.000 0.418 278 L N 0.331 121.472 121.223 -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 -0.766 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 0.625 116.285 115.700 -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 0.110 120.294 120.200 -0.026 0.000 2.097 280 E HA -0.207 4.144 4.350 0.000 0.000 0.196 280 E C 1.730 178.312 176.600 -0.030 0.000 1.000 280 E CA 1.971 58.358 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 -0.531 119.650 120.200 -0.032 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 0.619 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 0.439 109.179 108.800 -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 1.807 176.619 174.900 -0.146 0.000 1.141 282 G CA 1.229 46.237 45.100 -0.152 0.000 0.763 282 G HN 0.377 nan 8.290 nan 0.000 0.554 283 R N 0.564 121.008 120.500 -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 57.606 56.100 -0.069 0.000 0.973 283 R CB -0.803 29.470 30.300 -0.044 0.000 0.869 283 R HN 0.518 nan 8.270 nan 0.000 0.440 284 R N 0.986 121.452 120.500 -0.055 0.000 2.080 284 R HA -0.205 4.135 4.340 0.000 0.000 0.236 284 R C 2.821 179.102 176.300 -0.031 0.000 1.137 284 R CA 2.035 58.118 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 0.330 120.057 119.800 -0.122 0.000 2.119 285 Q HA -0.201 4.140 4.340 0.000 0.000 0.201 285 Q C 1.951 177.849 176.000 -0.170 0.000 0.972 285 Q CA 1.240 56.898 55.803 -0.241 0.000 0.847 285 Q CB -0.185 28.013 28.738 -0.900 0.000 0.903 285 Q HN 0.132 nan 8.270 nan 0.000 0.433 286 Q N 1.023 120.727 119.800 -0.160 0.000 2.291 286 Q HA -0.025 4.315 4.340 0.000 0.000 0.205 286 Q C 1.842 177.827 176.000 -0.025 0.000 0.970 286 Q CA 1.605 57.355 55.803 -0.089 0.000 0.876 286 Q CB -0.302 28.389 28.738 -0.079 0.000 0.935 286 Q HN 0.533 nan 8.270 nan 0.000 0.455 287 A N 0.212 123.023 122.820 -0.014 0.000 1.874 287 A HA -0.105 4.215 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 1.267 53.308 52.037 0.006 0.000 0.615 287 A CB -0.268 18.735 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 -0.037 4.283 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 1.217 57.553 56.287 0.082 0.000 0.933 288 K CB -0.432 32.163 32.500 0.157 0.000 0.717 288 K HN 0.439 nan 8.250 nan 0.000 0.442 289 L N 1.353 122.634 121.223 0.096 0.000 2.081 289 L HA -0.287 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 1.944 56.823 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 2.025 58.317 56.287 0.008 0.000 0.928 290 K CB -0.955 31.549 32.500 0.006 0.000 0.713 290 K HN 0.550 nan 8.250 nan 0.000 0.442 291 E N 0.114 120.317 120.200 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 1.073 57.472 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 0.790 122.001 121.223 -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 0.721 120.514 119.800 -0.012 0.000 2.152 293 Q HA -0.229 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 2.179 57.977 55.803 -0.007 0.000 0.863 293 Q CB -0.235 28.501 28.738 -0.003 0.000 0.904 293 Q HN 0.447 nan 8.270 nan 0.000 0.422 294 A N 0.439 123.255 122.820 -0.005 0.000 1.845 294 A HA -0.167 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 -0.918 18.082 19.000 -0.001 0.000 0.832 294 A HN 0.492 nan 8.150 nan 0.000 0.443 295 I N -0.082 120.486 120.570 -0.004 0.000 2.248 295 I HA -0.359 3.811 4.170 0.000 0.000 0.248 295 I C 2.953 179.072 176.117 0.003 0.000 1.107 295 I CA 1.151 62.451 61.300 0.000 0.000 1.373 295 I CB -0.505 37.492 38.000 -0.005 0.000 1.055 295 I HN 0.407 nan 8.210 nan 0.000 0.418 296 A N 0.862 123.681 122.820 -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 1.917 53.956 52.037 0.003 0.000 0.622 296 A CB -0.711 18.288 19.000 -0.001 0.000 0.831 296 A HN 0.469 nan 8.150 nan 0.000 0.444 297 E N -0.823 119.378 120.200 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 1.330 57.732 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 0.616 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 2.125 178.431 176.300 0.009 0.000 1.135 298 R CA 1.118 57.223 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 -0.595 120.635 121.223 0.011 0.000 2.446 299 L HA 0.175 4.516 4.340 0.000 0.000 0.219 299 L C 0.844 177.722 176.870 0.012 0.000 1.116 299 L CA 0.531 55.380 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 0.845 109.651 108.800 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 -0.027 45.078 45.100 0.009 0.000 0.982 300 G HN 0.470 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 0.088 59.114 59.018 0.013 0.000 1.254 301 C CB 1.428 29.179 27.740 0.018 0.000 1.555 301 C HN 1.689 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 -0.039 62.065 62.100 0.008 0.000 0.994 302 T CB 0.787 69.659 68.868 0.007 0.000 1.025 302 T HN 1.308 nan 8.240 nan 0.000 0.529 303 L N 1.725 122.950 121.223 0.004 0.000 2.046 303 L HA 0.160 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 1.606 56.447 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 1.575 64.691 63.100 0.028 0.000 0.853 304 P CB -0.023 31.692 31.700 0.025 0.000 0.788 305 Q N -1.208 118.612 119.800 0.033 0.000 2.084 305 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 305 Q C 2.097 178.128 176.000 0.052 0.000 0.978 305 Q CA 1.000 56.827 55.803 0.040 0.000 0.844 305 Q CB -0.800 27.957 28.738 0.032 0.000 0.898 305 Q HN 0.161 nan 8.270 nan 0.000 0.426 306 L N 0.748 121.996 121.223 0.042 0.000 1.976 306 L HA -0.163 4.177 4.340 0.000 0.000 0.209 306 L C 2.216 179.136 176.870 0.085 0.000 1.071 306 L CA 2.235 57.106 54.840 0.051 0.000 0.746 306 L CB -0.917 41.151 42.059 0.014 0.000 0.890 306 L HN 0.142 nan 8.230 nan 0.000 0.432 307 A N -0.336 122.511 122.820 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 2.410 54.479 52.037 0.053 0.000 0.633 307 A CB -0.980 18.026 19.000 0.010 0.000 0.819 307 A HN 0.574 nan 8.150 nan 0.000 0.448 308 I N -0.657 119.985 120.570 0.121 0.000 2.193 308 I HA -0.195 3.975 4.170 0.000 0.000 0.240 308 I C 2.953 179.140 176.117 0.117 0.000 1.084 308 I CA 0.954 62.323 61.300 0.116 0.000 1.365 308 I CB -0.434 37.614 38.000 0.080 0.000 1.064 308 I HN 0.333 nan 8.210 nan 0.000 0.410 309 A N 0.044 122.927 122.820 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 1.403 53.489 52.037 0.082 0.000 0.643 309 A CB -1.167 17.877 19.000 0.073 0.000 0.806 309 A HN 0.690 nan 8.150 nan 0.000 0.451 310 W N -0.021 121.261 121.300 -0.030 0.000 2.363 310 W HA -0.211 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 1.680 58.998 57.345 -0.046 0.000 1.260 310 W CB -0.553 28.855 29.460 -0.086 0.000 1.131 310 W HN 0.344 nan 8.180 nan 0.000 0.530 311 C N 0.071 119.417 119.300 0.076 0.000 2.432 311 C HA -0.071 4.389 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 0.735 59.756 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 1.148 122.342 121.223 -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 0.469 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 0.771 56.768 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 1.314 119.874 118.700 -0.233 0.000 2.454 314 N HA 0.039 4.780 4.740 0.000 0.000 0.260 314 N C 0.942 176.320 175.510 -0.220 0.000 1.218 314 N CA 0.875 53.780 53.050 -0.241 0.000 0.904 314 N CB 1.052 39.363 38.487 -0.294 0.000 1.065 314 N HN 0.457 nan 8.380 nan 0.000 0.462 315 E N 1.056 121.126 120.200 -0.216 0.000 2.299 315 E HA 0.014 4.364 4.350 0.000 0.000 0.193 315 E C 1.881 178.287 176.600 -0.324 0.000 0.998 315 E CA 0.933 57.198 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 -0.051 108.537 108.800 -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 0.710 175.368 174.900 -0.404 0.000 1.124 316 G CA 0.751 45.583 45.100 -0.447 0.000 0.776 316 G HN 0.395 nan 8.290 nan 0.000 0.547 317 V N 1.371 121.086 119.914 -0.333 0.000 2.368 317 V HA 0.184 4.304 4.120 0.000 0.000 0.266 317 V C 1.117 177.074 176.094 -0.228 0.000 1.045 317 V CA -0.087 62.047 62.300 -0.276 0.000 0.899 317 V CB 1.261 32.944 31.823 -0.234 0.000 1.006 317 V HN 0.226 nan 8.190 nan 0.000 0.470 318 S N 3.001 118.577 115.700 -0.206 0.000 2.368 318 S HA -0.025 4.446 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 1.150 59.245 58.200 -0.175 0.000 0.988 318 S CB 0.109 63.224 63.200 -0.142 0.000 0.838 318 S HN 0.739 nan 8.310 nan 0.000 0.462 319 S N -0.392 115.229 115.700 -0.132 0.000 2.547 319 S HA 0.526 4.997 4.470 0.000 0.000 0.270 319 S C -1.610 172.945 174.600 -0.075 0.000 1.150 319 S CA -0.712 57.411 58.200 -0.128 0.000 0.850 319 S CB 1.511 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 4.542 124.417 119.914 -0.064 0.000 2.384 320 V HA 0.475 4.595 4.120 0.000 0.000 0.287 320 V C -0.323 175.777 176.094 0.010 0.000 1.020 320 V CA -0.650 61.653 62.300 0.005 0.000 0.850 320 V CB 1.306 33.146 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 4.766 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 0.649 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 2.557 123.822 121.223 0.071 0.000 2.421 322 L HA 0.590 4.930 4.340 0.000 0.000 0.263 322 L C 0.701 177.648 176.870 0.129 0.000 1.122 322 L CA -0.372 54.526 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 0.640 109.524 108.800 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 -1.458 173.508 174.900 0.109 0.000 1.369 323 G CA -0.299 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 1.506 124.395 122.820 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 1.473 20.534 19.000 0.102 0.000 1.261 324 A HN 1.485 nan 8.150 nan 0.000 0.405 325 S N 0.613 116.336 115.700 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 0.498 58.707 58.200 0.015 0.000 0.911 325 S CB -0.551 62.630 63.200 -0.031 0.000 0.805 325 S HN 1.270 nan 8.310 nan 0.000 0.501 326 N N -0.786 117.935 118.700 0.035 0.000 2.708 326 N HA 0.659 5.400 4.740 0.000 0.000 0.257 326 N C 0.409 175.958 175.510 0.065 0.000 1.373 326 N CA -0.373 52.706 53.050 0.049 0.000 0.843 326 N CB 0.788 39.293 38.487 0.029 0.000 1.503 326 N HN -0.057 nan 8.380 nan 0.000 0.504 327 A N 0.095 122.974 122.820 0.100 0.000 1.978 327 A HA -0.146 4.174 4.320 0.000 0.000 0.220 327 A C 1.495 179.113 177.584 0.056 0.000 1.170 327 A CA 1.658 53.742 52.037 0.079 0.000 0.636 327 A CB -0.840 18.266 19.000 0.176 0.000 0.810 327 A HN 0.780 nan 8.150 nan 0.000 0.448 328 E N 0.165 120.398 120.200 0.055 0.000 2.047 328 E HA -0.174 4.176 4.350 0.000 0.000 0.191 328 E C 2.234 178.852 176.600 0.029 0.000 0.987 328 E CA 1.607 58.029 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 -0.077 119.739 119.800 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 1.136 56.955 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 0.465 121.714 121.223 0.045 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 41.657 42.059 0.054 0.000 0.890 330 L HN 0.238 nan 8.230 nan 0.000 0.431 331 M N -0.748 118.871 119.600 0.032 0.000 2.229 331 M HA -0.174 4.306 4.480 0.000 0.000 0.264 331 M C 2.191 178.508 176.300 0.028 0.000 1.063 331 M CA 1.573 56.890 55.300 0.028 0.000 1.114 331 M CB -1.364 31.251 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 0.449 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 4.572 4.740 0.000 0.000 0.193 333 N C 2.048 177.582 175.510 0.041 0.000 1.037 333 N CA 1.306 54.380 53.050 0.041 0.000 0.851 333 N CB -0.404 38.112 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 2.074 178.215 176.117 0.040 0.000 1.212 334 I CA 0.836 62.163 61.300 0.045 0.000 1.453 334 I CB -0.499 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 1.349 124.191 122.820 0.036 0.000 2.032 336 A HA -0.074 4.246 4.320 0.000 0.000 0.221 336 A C 2.250 179.856 177.584 0.038 0.000 1.165 336 A CA 1.136 53.197 52.037 0.040 0.000 0.645 336 A CB -0.280 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 0.053 120.647 120.570 0.041 0.000 2.248 337 I HA -0.254 3.917 4.170 0.000 0.000 0.248 337 I C 2.387 178.522 176.117 0.031 0.000 1.107 337 I CA 1.448 62.775 61.300 0.045 0.000 1.373 337 I CB -1.296 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 56.729 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 1.233 121.162 119.914 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 62.969 62.300 0.030 0.000 1.141 339 V CB -0.627 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 1.099 122.338 121.223 0.026 0.000 1.994 340 L HA -0.060 4.280 4.340 0.000 0.000 0.208 340 L C 0.115 176.994 176.870 0.014 0.000 1.071 340 L CA 2.529 57.381 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 0.757 178.064 177.300 0.013 0.000 1.149 341 P CA 1.472 64.578 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 -0.845 119.566 120.400 0.017 0.000 2.546 342 K HA 0.077 4.398 4.320 0.000 0.000 0.198 342 K C -0.080 176.537 176.600 0.028 0.000 1.028 342 K CA -0.027 56.272 56.287 0.020 0.000 1.150 342 K CB -0.268 32.243 32.500 0.019 0.000 0.876 342 K HN 0.086 nan 8.250 nan 0.000 0.508 343 L N 1.979 123.221 121.223 0.031 0.000 2.353 343 L HA 0.083 4.423 4.340 0.000 0.000 0.269 343 L C 0.181 177.074 176.870 0.037 0.000 1.085 343 L CA -0.163 54.704 54.840 0.045 0.000 0.938 343 L CB 0.493 42.584 42.059 0.054 0.000 1.312 343 L HN 0.053 nan 8.230 nan 0.000 0.429 344 S N 0.389 116.111 115.700 0.037 0.000 2.645 344 S HA 0.249 4.719 4.470 0.000 0.000 0.266 344 S C 1.447 176.074 174.600 0.044 0.000 1.258 344 S CA -0.026 58.192 58.200 0.031 0.000 0.990 344 S CB 1.047 64.261 63.200 0.024 0.000 0.967 344 S HN 0.609 nan 8.310 nan 0.000 0.556 345 S N 1.183 116.905 115.700 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 2.236 117.967 115.700 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 -0.004 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 2.488 178.676 176.117 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 36.703 38.000 0.068 0.000 1.071 347 I HN 0.227 nan 8.210 nan 0.000 0.419 348 V N 0.680 120.677 119.914 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 30.833 31.823 0.149 0.000 0.651 348 V HN 0.473 nan 8.190 nan 0.000 0.449 349 H N 0.531 119.644 119.070 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 58.306 56.048 0.061 0.000 1.315 349 H CB 0.057 29.848 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 0.753 57.254 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 1.880 122.464 120.570 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 -1.161 36.796 38.000 -0.073 0.000 1.058 351 I HN 0.157 nan 8.210 nan 0.000 0.410 352 D N 1.143 121.506 120.400 -0.062 0.000 2.123 352 D HA -0.152 4.488 4.640 0.000 0.000 0.196 352 D C 2.330 178.560 176.300 -0.116 0.000 0.992 352 D CA 1.980 55.927 54.000 -0.088 0.000 0.833 352 D CB -0.021 40.716 40.800 -0.105 0.000 0.954 352 D HN 0.393 nan 8.370 nan 0.000 0.455 353 S N 0.759 116.376 115.700 -0.139 0.000 2.368 353 S HA -0.125 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 58.754 58.200 -0.086 0.000 0.999 353 S CB -0.675 62.505 63.200 -0.032 0.000 0.844 353 S HN 0.265 nan 8.310 nan 0.000 0.459 354 I N 1.364 121.900 120.570 -0.057 0.000 2.252 354 I HA -0.117 4.054 4.170 0.000 0.000 0.245 354 I C 2.383 178.458 176.117 -0.071 0.000 1.102 354 I CA 1.221 62.489 61.300 -0.053 0.000 1.385 354 I CB -0.387 37.574 38.000 -0.065 0.000 1.064 354 I HN 0.267 nan 8.210 nan 0.000 0.414 355 L N 0.408 121.550 121.223 -0.135 0.000 2.131 355 L HA 0.094 4.435 4.340 0.000 0.000 0.206 355 L C 1.535 178.355 176.870 -0.082 0.000 1.087 355 L CA 0.632 55.364 54.840 -0.179 0.000 0.767 355 L CB -0.872 40.977 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 0.280 175.186 174.900 0.010 0.000 0.990 356 G CA 0.804 45.893 45.100 -0.018 0.000 1.118 356 G HN 0.673 nan 8.290 nan 0.000 0.513 357 N N -1.008 117.698 118.700 0.011 0.000 2.142 357 N HA 0.035 4.775 4.740 0.000 0.000 0.233 357 N C 0.311 175.866 175.510 0.076 0.000 1.335 357 N CA 0.009 53.085 53.050 0.043 0.000 0.837 357 N CB 0.194 38.688 38.487 0.011 0.000 1.238 357 N HN 0.540 nan 8.380 nan 0.000 0.501 358 K N 2.058 122.519 120.400 0.101 0.000 2.530 358 K HA 0.080 4.401 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 -0.723 55.615 56.287 0.085 0.000 1.071 358 K CB 0.336 32.912 32.500 0.126 0.000 0.876 358 K HN 0.008 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