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_A 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 4.634 4.340 -0.000 0.000 0.266 37 Q C 0.217 176.220 176.000 0.005 0.000 1.021 37 Q CA -0.380 55.438 55.803 0.026 0.000 0.784 37 Q CB 1.548 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 2.577 122.457 119.950 -0.117 0.000 2.102 38 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 38 F C -0.065 175.504 175.800 -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 1.935 122.229 120.300 -0.010 0.000 2.360 39 Y HA 0.489 5.039 4.550 -0.000 0.000 0.337 39 Y C 0.108 175.956 175.900 -0.086 0.000 1.039 39 Y CA -1.133 56.909 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 -0.101 nan 8.280 nan 0.000 0.458 40 R N 0.752 121.270 120.500 0.029 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 -1.181 54.911 56.100 -0.014 0.000 0.914 40 R CB 0.630 30.882 30.300 -0.080 0.000 1.236 40 R HN 0.570 nan 8.270 nan 0.000 0.465 41 N N 0.210 118.892 118.700 -0.030 0.000 2.530 41 N HA 0.187 4.927 4.740 -0.000 0.000 0.273 41 N C -0.597 174.875 175.510 -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 38.970 38.487 -0.010 0.000 1.109 41 N HN 0.421 nan 8.380 nan 0.000 0.453 42 L N 2.796 123.964 121.223 -0.092 0.000 2.363 42 L HA 0.385 4.724 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 -1.028 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 0.014 0.000 1.166 44 K CB 0.324 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 -0.387 57.782 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 0.103 174.998 174.900 -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 2.231 123.374 121.223 -0.135 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 0.241 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 4.808 125.285 120.500 -0.040 0.000 2.234 48 R HA 0.509 4.849 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 55.748 56.100 -0.011 0.000 0.912 48 R CB 0.994 31.281 30.300 -0.022 0.000 1.030 48 R HN 0.559 nan 8.270 nan 0.000 0.455 49 V N -0.768 119.169 119.914 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 -1.108 61.214 62.300 0.037 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 0.813 116.438 115.700 -0.123 0.000 2.580 50 S HA 0.126 4.596 4.470 -0.000 0.000 0.274 50 S C 1.339 175.571 174.600 -0.612 0.000 1.329 50 S CA -0.044 57.755 58.200 -0.669 0.000 1.036 50 S CB 0.624 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 2.161 120.971 119.300 -0.816 0.000 2.409 51 C HA 0.230 4.690 4.460 -0.000 0.000 0.288 51 C C 0.666 175.451 174.990 -0.342 0.000 1.395 51 C CA -0.423 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 0.108 54.813 54.840 -0.226 0.000 0.818 52 L CB 1.810 43.787 42.059 -0.137 0.000 1.298 52 L HN 0.336 nan 8.230 nan 0.000 0.420 53 G N 1.692 110.377 108.800 -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 1.203 43.306 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 0.101 174.996 174.900 -0.009 0.000 1.310 55 G CA 0.255 45.395 45.100 0.067 0.000 1.027 55 G HN 0.755 nan 8.290 nan 0.000 0.505 56 T N -4.240 110.311 114.554 -0.004 0.000 3.262 56 T HA 0.103 4.453 4.350 -0.000 0.000 0.300 56 T C -0.235 174.486 174.700 0.034 0.000 0.959 56 T CA -0.476 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 2.683 123.770 121.300 -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 0.310 29.240 29.460 -0.882 0.000 1.171 57 W HN 0.132 nan 8.180 nan 0.000 0.557 58 V N 3.203 122.803 119.914 -0.523 0.000 0.922 58 V HA -0.480 3.640 4.120 -0.000 0.000 0.044 58 V C 1.482 177.467 176.094 -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 -0.857 113.681 114.554 -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 0.915 63.091 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 0.364 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 1.813 110.727 108.800 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 0.404 45.589 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 0.402 4.362 3.960 -0.000 0.000 0.179 62 G HA3 0.402 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 1.131 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 0.109 119.892 119.800 -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 57.362 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 -1.443 119.103 120.570 -0.041 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 -0.817 60.450 61.300 -0.054 0.000 1.106 64 I CB 1.595 39.556 38.000 -0.065 0.000 1.311 64 I HN -0.018 nan 8.210 nan 0.000 0.502 65 T N -0.815 113.697 114.554 -0.069 0.000 2.874 65 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 65 T C 0.483 175.120 174.700 -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 1.883 178.122 176.300 -0.102 0.000 0.986 66 D CA 1.194 55.131 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 -0.317 119.841 120.200 -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 0.541 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 0.200 nan 8.360 nan 0.000 0.452 68 M N 0.685 120.255 119.600 -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 1.885 57.177 55.300 -0.014 0.000 1.116 68 M CB -0.614 31.962 32.600 -0.041 0.000 1.348 68 M HN 0.094 nan 8.290 nan 0.000 0.407 69 A N -0.390 122.281 122.820 -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 -1.230 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 -1.565 118.588 120.200 -0.079 0.000 2.160 70 E HA -0.296 4.054 4.350 -0.000 0.000 0.195 70 E C 1.866 178.556 176.600 0.151 0.000 0.991 70 E CA 1.468 57.895 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 1.997 177.399 175.328 0.123 0.000 1.074 71 H CA 1.441 57.530 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 0.126 nan 8.280 nan 0.000 0.516 72 L N -0.533 120.726 121.223 0.061 0.000 2.056 72 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 72 L C 2.688 179.685 176.870 0.213 0.000 1.078 72 L CA 1.603 56.489 54.840 0.077 0.000 0.749 72 L CB -0.394 41.757 42.059 0.154 0.000 0.901 72 L HN 0.374 nan 8.230 nan 0.000 0.433 73 M N -0.700 119.089 119.600 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 32.789 32.600 0.386 0.000 1.379 73 M HN 0.146 nan 8.290 nan 0.000 0.420 74 T N 1.491 116.281 114.554 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 1.384 63.757 62.100 0.454 0.000 1.142 74 T CB -0.361 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 0.717 122.017 121.223 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 -0.686 122.242 122.820 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 1.952 54.112 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 1.077 121.442 120.300 0.108 0.000 2.097 77 Y HA -0.240 4.310 4.550 -0.000 0.000 0.282 77 Y C 1.816 177.686 175.900 -0.050 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 -0.245 120.277 120.400 0.205 0.000 2.309 78 D HA -0.154 4.486 4.640 -0.000 0.000 0.212 78 D C 0.961 177.275 176.300 0.023 0.000 0.968 78 D CA 0.956 55.041 54.000 0.142 0.000 0.882 78 D CB -0.315 40.602 40.800 0.194 0.000 0.918 78 D HN 0.456 nan 8.370 nan 0.000 0.503 79 N N -0.458 118.249 118.700 0.011 0.000 2.268 79 N HA 0.102 4.842 4.740 -0.000 0.000 0.204 79 N C 1.208 176.666 175.510 -0.086 0.000 1.124 79 N CA 0.571 53.600 53.050 -0.035 0.000 0.838 79 N CB 1.413 39.902 38.487 0.003 0.000 0.994 79 N HN 0.221 nan 8.380 nan 0.000 0.489 80 G N 0.840 109.596 108.800 -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 2.223 122.865 120.570 0.120 0.000 2.533 81 I HA 0.173 4.342 4.170 -0.000 0.000 0.284 81 I C 1.163 177.269 176.117 -0.018 0.000 1.109 81 I CA 0.306 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 6.161 124.853 118.700 -0.013 0.000 2.171 82 N HA 0.058 4.798 4.740 -0.000 0.000 0.212 82 N C -0.378 175.181 175.510 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 1.021 122.066 121.223 -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 54.033 54.840 -0.259 0.000 0.814 83 L CB 0.203 42.154 42.059 -0.180 0.000 1.203 83 L HN -0.043 nan 8.230 nan 0.000 0.423 84 F N 3.397 123.385 119.950 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 -0.894 57.133 58.000 0.045 0.000 0.940 84 F CB 1.564 40.595 39.000 0.052 0.000 1.194 84 F HN 0.416 nan 8.300 nan 0.000 0.438 85 D N 1.513 121.990 120.400 0.129 0.000 2.163 85 D HA 0.616 5.256 4.640 -0.000 0.000 0.248 85 D C -0.331 176.045 176.300 0.127 0.000 1.035 85 D CA 0.203 54.266 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 0.849 115.470 114.554 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 0.290 122.859 122.820 -0.418 0.000 2.604 87 A HA 0.596 4.916 4.320 -0.000 0.000 0.295 87 A C 0.497 177.932 177.584 -0.248 0.000 1.067 87 A CA 0.168 51.874 52.037 -0.550 0.000 0.683 87 A CB 1.000 19.239 19.000 -1.267 0.000 1.281 87 A HN 0.953 nan 8.150 nan 0.000 0.407 88 E N 0.913 121.072 120.200 -0.068 0.000 2.268 88 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 88 E C 1.133 177.804 176.600 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 0.317 0.000 1.068 89 V CA 0.278 62.714 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 1.015 121.436 120.300 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 -0.257 57.985 58.100 0.238 0.000 1.535 90 Y CB -1.035 37.576 38.460 0.250 0.000 1.220 90 Y HN 0.405 nan 8.280 nan 0.000 0.531 91 A N 3.197 126.220 122.820 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 2.193 nan 8.150 nan 0.000 0.500 92 A N -2.012 120.922 122.820 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 1.244 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 0.717 121.211 120.400 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 1.514 57.893 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 1.782 124.752 122.820 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 54.021 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 2.017 178.699 176.600 0.137 0.000 0.989 96 E CA 1.305 57.792 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 0.753 120.747 119.914 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 1.380 63.745 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 -0.210 119.808 119.914 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 2.212 64.628 62.300 0.193 0.000 1.018 98 V CB -0.690 31.278 31.823 0.242 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 2.326 179.287 176.870 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 -0.916 107.950 108.800 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 0.813 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 0.747 119.472 118.700 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 -0.221 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 1.220 121.792 120.570 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 -0.168 0.000 1.100 102 I CA 0.929 62.198 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 0.587 121.124 120.570 -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 -0.154 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 0.961 121.294 120.400 -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 -0.451 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 1.319 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 -0.716 119.341 120.400 -0.571 0.000 2.217 106 K HA -0.022 4.298 4.320 -0.000 0.000 0.202 106 K C 1.370 177.518 176.600 -0.752 0.000 1.051 106 K CA 1.157 56.899 56.287 -0.910 0.000 0.952 106 K CB -0.291 30.979 32.500 -2.050 0.000 0.736 106 K HN 0.538 nan 8.250 nan 0.000 0.453 107 G N 1.022 109.511 108.800 -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 0.970 122.174 121.300 -0.159 0.000 2.231 108 W HA 0.339 4.999 4.660 -0.000 0.000 0.341 108 W C 1.149 177.642 176.519 -0.045 0.000 1.298 108 W CA -0.513 56.730 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 2.017 122.673 120.500 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 -0.339 55.871 56.100 0.184 0.000 1.049 109 R CB 0.441 30.842 30.300 0.168 0.000 0.956 109 R HN 0.257 nan 8.270 nan 0.000 0.422 110 R N 2.139 122.721 120.500 0.138 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 2.311 58.484 56.100 0.122 0.000 0.976 110 R CB -0.341 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 -1.150 114.649 115.700 0.165 0.000 2.603 111 S HA -0.055 4.415 4.470 -0.000 0.000 0.229 111 S C 1.398 176.087 174.600 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 63.080 63.200 0.127 0.000 0.769 111 S HN 0.423 nan 8.310 nan 0.000 0.536 112 S N 0.026 115.833 115.700 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 -0.268 63.078 63.200 0.243 0.000 0.832 112 S HN 0.433 nan 8.310 nan 0.000 0.492 113 L N 1.412 122.776 121.223 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 44.463 42.059 0.248 0.000 1.287 113 L HN -0.061 nan 8.230 nan 0.000 0.435 114 V N 3.885 123.964 119.914 0.274 0.000 2.340 114 V HA 0.348 4.468 4.120 -0.000 0.000 0.277 114 V C -0.180 176.073 176.094 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 33.146 31.823 0.158 0.000 1.028 114 V HN 0.389 nan 8.190 nan 0.000 0.436 115 I N 4.302 125.017 120.570 0.242 0.000 2.385 115 I HA 0.604 4.774 4.170 -0.000 0.000 0.294 115 I C 0.546 176.793 176.117 0.218 0.000 0.988 115 I CA 0.096 61.535 61.300 0.230 0.000 1.265 115 I CB 1.724 39.821 38.000 0.162 0.000 1.388 115 I HN 0.688 nan 8.210 nan 0.000 0.480 116 T N 1.246 115.935 114.554 0.224 0.000 2.912 116 T HA 0.657 5.007 4.350 -0.000 0.000 0.299 116 T C -0.446 174.385 174.700 0.217 0.000 1.052 116 T CA -0.706 61.555 62.100 0.268 0.000 0.996 116 T CB 2.393 71.501 68.868 0.400 0.000 1.070 116 T HN 0.633 nan 8.240 nan 0.000 0.465 117 T N 1.067 115.758 114.554 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 0.040 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 1.163 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 3.068 123.706 120.570 0.113 0.000 2.509 119 I HA 0.413 4.583 4.170 -0.000 0.000 0.293 119 I C -0.309 175.915 176.117 0.177 0.000 1.020 119 I CA -0.246 61.113 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 0.795 nan 8.210 nan 0.000 0.430 120 F N 4.442 124.400 119.950 0.014 0.000 1.682 120 F HA 0.070 4.597 4.527 -0.000 0.000 0.284 120 F C -1.084 174.560 175.800 -0.259 0.000 1.227 120 F CA -0.085 57.773 58.000 -0.236 0.000 1.277 120 F CB 0.221 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 2.639 124.140 121.300 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 57.163 57.345 0.168 0.000 1.403 121 W CB 0.791 30.369 29.460 0.197 0.000 1.226 121 W HN 0.377 nan 8.180 nan 0.000 0.391 122 G N 1.278 110.194 108.800 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 0.057 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 -0.243 108.612 108.800 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 -0.698 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 57.103 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 1.588 124.409 122.820 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 0.939 121.121 120.200 -0.029 0.000 2.070 126 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 126 E C 1.738 178.290 176.600 -0.080 0.000 1.004 126 E CA 2.634 59.008 56.400 -0.042 0.000 0.805 126 E CB -0.365 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 4.477 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 0.258 62.303 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 1.155 121.238 120.200 -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 -0.593 173.944 174.900 -0.606 0.000 1.259 130 G CA -0.388 44.038 45.100 -1.125 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 1.424 178.261 176.870 -0.056 0.000 1.268 131 L CA 0.293 55.093 54.840 -0.066 0.000 1.034 131 L CB 0.310 42.423 42.059 0.090 0.000 1.407 131 L HN 0.759 nan 8.230 nan 0.000 0.581 132 S N -0.958 114.697 115.700 -0.074 0.000 2.593 132 S HA 0.163 4.632 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 57.655 58.200 -0.064 0.000 1.015 132 S CB 1.661 64.823 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 1.966 58.010 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 -0.711 119.656 120.400 -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 0.074 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 1.503 57.492 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 -0.204 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 61.881 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 0.894 121.049 120.200 -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 1.246 57.617 56.400 -0.048 0.000 0.804 138 E CB -0.380 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 1.570 110.199 108.800 -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 0.520 45.419 45.100 -0.335 0.000 0.783 139 G HN 0.150 nan 8.290 nan 0.000 0.537 140 L N 0.749 121.886 121.223 -0.143 0.000 2.093 140 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 140 L C 2.587 179.442 176.870 -0.024 0.000 1.085 140 L CA 2.213 57.019 54.840 -0.058 0.000 0.755 140 L CB -0.468 41.563 42.059 -0.046 0.000 0.904 140 L HN 0.254 nan 8.230 nan 0.000 0.435 141 K N -0.696 119.686 120.400 -0.030 0.000 2.057 141 K HA -0.149 4.170 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 57.550 56.287 -0.006 0.000 0.931 141 K CB -0.173 32.324 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 1.945 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 59.764 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 1.111 122.348 121.223 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 -0.552 41.518 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 0.020 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 0.980 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 0.384 177.265 176.870 0.017 0.000 1.133 147 L CA 0.581 55.444 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 0.124 119.930 119.800 0.009 0.000 2.470 148 Q HA -0.181 4.159 4.340 -0.000 0.000 0.294 148 Q C -0.793 175.191 176.000 -0.027 0.000 1.356 148 Q CA 0.417 56.218 55.803 -0.004 0.000 0.805 148 Q CB -1.819 26.917 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 4.640 4.340 -0.000 0.000 0.262 149 L C 1.269 178.085 176.870 -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 43.523 42.059 -0.136 0.000 1.354 149 L HN 0.056 nan 8.230 nan 0.000 0.415 150 E N 0.923 121.041 120.200 -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 0.102 0.000 0.988 150 E CA 1.120 57.524 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 -2.853 117.462 120.300 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 -1.883 56.231 58.100 0.025 0.000 1.059 151 Y CB 0.664 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 -1.427 118.635 119.914 0.247 0.000 2.850 152 V HA 0.510 4.630 4.120 -0.000 0.000 0.315 152 V C 0.031 176.322 176.094 0.329 0.000 1.064 152 V CA -0.497 61.927 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 0.712 121.290 120.400 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 1.582 55.778 54.000 0.326 0.000 0.831 153 D CB 0.643 41.614 40.800 0.285 0.000 0.974 153 D HN 0.438 nan 8.370 nan 0.000 0.469 154 V N 1.182 121.214 119.914 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 2.878 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 5.751 125.654 119.914 -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 0.072 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 4.480 124.487 119.950 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 -0.443 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 1.481 124.496 122.820 0.324 0.000 2.269 157 A HA 0.233 4.552 4.320 -0.000 0.000 0.302 157 A C 0.856 178.610 177.584 0.282 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 54.206 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 -1.822 118.668 120.500 -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 0.102 0.000 1.016 159 R CA -1.376 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 2.232 122.609 120.400 -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 -0.024 0.000 1.116 161 D CA -2.212 51.852 54.000 0.107 0.000 0.853 161 D CB 1.172 42.047 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 0.659 177.946 177.300 -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 -0.137 175.354 175.510 -0.032 0.000 1.122 163 N CA 0.724 53.762 53.050 -0.021 0.000 0.866 163 N CB -0.034 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 1.847 116.380 114.554 -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 -1.273 60.805 62.100 -0.037 0.000 0.966 164 T CB 2.592 71.436 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 4.276 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 -0.477 119.757 120.200 0.057 0.000 2.051 167 E HA -0.283 4.067 4.350 -0.000 0.000 0.192 167 E C 1.975 178.542 176.600 -0.055 0.000 0.991 167 E CA 1.653 58.062 56.400 0.016 0.000 0.799 167 E CB -0.229 29.434 29.700 -0.062 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 1.882 178.426 176.600 -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 0.266 114.785 114.554 -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 -0.159 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 1.443 121.280 119.914 -0.128 0.000 2.407 170 V HA -0.149 3.971 4.120 -0.000 0.000 0.248 170 V C 2.592 178.561 176.094 -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 1.460 57.490 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 1.247 123.970 122.820 -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 1.500 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 -0.426 118.927 119.600 -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 57.063 55.300 -0.624 0.000 1.116 173 M CB -2.075 29.544 32.600 -1.635 0.000 1.348 173 M HN 0.462 nan 8.290 nan 0.000 0.407 174 T N -0.999 113.369 114.554 -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 1.871 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 1.591 120.575 119.070 -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 2.432 178.416 176.094 -0.183 0.000 1.069 176 V CA 1.929 64.105 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 0.915 121.394 120.570 -0.151 0.000 2.286 177 I HA -0.126 4.044 4.170 -0.000 0.000 0.245 177 I C 2.508 178.527 176.117 -0.163 0.000 1.104 177 I CA 1.574 62.795 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 0.530 119.127 118.700 -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 -0.108 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 -0.213 119.423 119.800 -0.274 0.000 2.403 179 Q HA 0.139 4.479 4.340 -0.000 0.000 0.203 179 Q C 0.736 176.647 176.000 -0.149 0.000 0.932 179 Q CA 0.067 55.724 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 1.192 109.903 108.800 -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 0.751 175.627 174.900 -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 -0.393 119.190 119.600 -0.030 0.000 2.514 181 M HA 0.465 4.944 4.480 -0.000 0.000 0.258 181 M C 1.104 177.469 176.300 0.108 0.000 1.119 181 M CA 1.390 56.722 55.300 0.053 0.000 1.111 181 M CB 0.420 33.017 32.600 -0.005 0.000 1.390 181 M HN 0.790 nan 8.290 nan 0.000 0.475 182 A N -0.611 122.232 122.820 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 20.206 19.000 0.062 0.000 1.279 182 A HN 0.050 nan 8.150 nan 0.000 0.411 183 M N -0.467 119.114 119.600 -0.032 0.000 2.466 183 M HA 0.243 4.722 4.480 -0.000 0.000 0.265 183 M C -0.546 175.435 176.300 -0.531 0.000 1.122 183 M CA 1.469 56.592 55.300 -0.295 0.000 1.157 183 M CB -0.736 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 -1.222 119.084 120.300 0.011 0.000 2.705 184 Y HA 0.493 5.043 4.550 -0.000 0.000 0.332 184 Y C -0.819 175.102 175.900 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 0.104 121.368 121.300 -0.061 0.000 3.031 185 W HA 0.898 5.558 4.660 -0.000 0.000 0.337 185 W C -1.140 175.145 176.519 -0.391 0.000 1.187 185 W CA -1.474 55.725 57.345 -0.244 0.000 1.166 185 W CB 1.494 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 0.698 109.114 108.800 -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 -1.193 173.483 174.900 -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 -2.693 111.656 114.554 -0.343 0.000 2.940 187 T HA 0.778 5.128 4.350 -0.000 0.000 0.288 187 T C -0.462 174.159 174.700 -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 69.922 68.868 -1.415 0.000 1.151 187 T HN 1.153 nan 8.240 nan 0.000 0.529 188 S N -0.166 115.452 115.700 -0.138 0.000 2.603 188 S HA 0.464 4.934 4.470 -0.000 0.000 0.274 188 S C -0.376 174.397 174.600 0.288 0.000 1.168 188 S CA -0.756 57.507 58.200 0.105 0.000 0.963 188 S CB 0.489 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 0.801 121.481 120.500 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 0.379 0.000 1.181 189 R CA 1.056 57.336 56.100 0.300 0.000 0.836 189 R CB -1.828 28.617 30.300 0.241 0.000 1.324 189 R HN 0.516 nan 8.270 nan 0.000 0.501 190 W N 1.144 122.485 121.300 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 -0.526 56.855 57.345 0.060 0.000 1.262 190 W CB 0.920 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 0.161 115.998 115.700 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 -0.284 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 1.892 176.551 174.600 0.099 0.000 1.039 192 S CA 1.608 59.857 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 -0.147 4.333 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 0.254 120.532 120.200 0.131 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 1.627 58.121 56.400 0.157 0.000 0.800 194 E CB -0.222 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 0.519 121.355 120.570 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 0.860 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 -0.511 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 -0.594 119.734 120.200 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 1.279 57.796 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 0.421 123.459 122.820 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 1.471 53.768 52.037 0.434 0.000 0.620 198 A CB -1.025 18.335 19.000 0.600 0.000 0.822 198 A HN 0.574 nan 8.150 nan 0.000 0.443 199 Y N 0.762 121.162 120.300 0.167 0.000 2.165 199 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 199 Y C 2.957 178.908 175.900 0.086 0.000 1.155 199 Y CA 1.804 59.962 58.100 0.097 0.000 1.164 199 Y CB -0.467 38.017 38.460 0.040 0.000 0.978 199 Y HN 0.336 nan 8.280 nan 0.000 0.513 200 S N -0.910 114.882 115.700 0.154 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 1.769 59.999 58.200 0.051 0.000 1.025 200 S CB -0.957 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 2.266 122.221 119.914 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 -1.451 30.517 31.823 0.242 0.000 0.646 201 V HN 0.649 nan 8.190 nan 0.000 0.447 202 A N -0.201 122.643 122.820 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 1.717 53.749 52.037 -0.007 0.000 0.624 202 A CB -0.472 18.510 19.000 -0.030 0.000 0.822 202 A HN 0.415 nan 8.150 nan 0.000 0.444 203 R N -0.411 119.914 120.500 -0.292 0.000 2.115 203 R HA -0.113 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 1.563 57.500 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 0.891 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 1.339 56.843 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 0.140 120.069 119.950 -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 -0.179 57.805 58.000 -0.027 0.000 1.279 205 F CB 0.211 39.198 39.000 -0.022 0.000 1.044 205 F HN 0.118 nan 8.300 nan 0.000 0.564 206 N N 1.825 120.559 118.700 0.056 0.000 2.746 206 N HA -0.175 4.565 4.740 -0.000 0.000 0.250 206 N C -0.714 174.826 175.510 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 0.748 177.660 176.870 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 1.352 121.996 120.570 0.124 0.000 2.315 208 I HA 0.251 4.421 4.170 -0.000 0.000 0.291 208 I C -2.187 174.144 176.117 0.356 0.000 1.006 208 I CA -1.723 59.691 61.300 0.189 0.000 1.265 208 I CB 1.347 39.469 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 -1.104 62.079 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 0.203 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 -0.092 62.243 63.100 -1.274 0.000 0.794 210 P CB 0.278 31.157 31.700 -1.368 0.000 0.955 211 I N -1.161 119.089 120.570 -0.533 0.000 4.070 211 I HA 0.379 4.549 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 0.059 61.185 61.300 -0.289 0.000 1.173 211 I CB 0.254 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 5.123 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 1.744 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 2.356 122.570 120.200 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 2.902 122.745 119.800 0.073 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 55.290 55.803 0.059 0.000 0.904 214 Q CB 1.183 29.770 28.738 -0.252 0.000 1.244 214 Q HN 0.618 nan 8.270 nan 0.000 0.478 215 A N 3.205 126.078 122.820 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 -0.826 0.000 1.137 215 A CA -0.706 51.245 52.037 -0.144 0.000 0.807 215 A CB 1.162 20.071 19.000 -0.153 0.000 1.250 215 A HN 0.756 nan 8.150 nan 0.000 0.468 216 E N 0.305 119.710 120.200 -1.324 0.000 2.360 216 E HA 0.323 4.672 4.350 -0.000 0.000 0.269 216 E C -1.766 174.465 176.600 -0.616 0.000 1.022 216 E CA 0.104 55.479 56.400 -1.710 0.000 0.887 216 E CB 0.455 29.140 29.700 -1.691 0.000 0.990 216 E HN 0.539 nan 8.360 nan 0.000 0.426 217 Y N 4.456 124.424 120.300 -0.554 0.000 2.313 217 Y HA 0.272 4.822 4.550 -0.000 0.000 0.320 217 Y C -1.642 174.212 175.900 -0.077 0.000 1.171 217 Y CA -0.523 57.384 58.100 -0.322 0.000 1.093 217 Y CB 0.713 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 -1.058 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 -0.320 119.111 119.600 -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 -0.359 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 -1.390 118.687 119.950 0.212 0.000 2.654 220 F HA 0.277 4.804 4.527 -0.000 0.000 0.303 220 F C 0.404 176.259 175.800 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 4.728 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 0.060 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 2.546 122.765 120.200 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 0.159 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 2.265 178.781 176.600 -0.141 0.000 1.049 224 K CA 1.721 57.963 56.287 -0.075 0.000 0.929 224 K CB -0.106 32.353 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 1.868 177.733 176.094 -0.381 0.000 1.048 225 V CA 1.781 63.837 62.300 -0.407 0.000 1.049 225 V CB -0.312 31.006 31.823 -0.842 0.000 0.672 225 V HN 0.370 nan 8.190 nan 0.000 0.457 226 E N -0.693 119.342 120.200 -0.275 0.000 2.170 226 E HA -0.059 4.291 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 0.945 57.215 56.400 -0.216 0.000 0.830 226 E CB 0.331 29.949 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 62.996 62.300 -0.085 0.000 1.137 227 V CB -0.019 31.766 31.823 -0.064 0.000 0.865 227 V HN 0.083 nan 8.190 nan 0.000 0.482 228 Q N -0.264 119.500 119.800 -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 0.920 122.093 121.223 -0.083 0.000 2.043 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 229 L C -0.780 176.049 176.870 -0.068 0.000 1.075 229 L CA 1.987 56.773 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 0.940 64.022 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 -0.243 119.992 120.200 0.058 0.000 2.058 231 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 231 E C 1.852 178.465 176.600 0.023 0.000 0.997 231 E CA 1.239 57.678 56.400 0.065 0.000 0.801 231 E CB -1.107 28.606 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 2.237 179.049 176.870 -0.096 0.000 1.094 232 L CA 0.736 55.539 54.840 -0.061 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 59.536 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 0.507 119.480 119.070 -0.161 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 1.612 57.513 56.048 -0.244 0.000 1.342 234 H CB -0.341 29.392 29.762 -0.048 0.000 1.389 234 H HN 0.347 nan 8.280 nan 0.000 0.511 235 K N 0.620 120.958 120.400 -0.103 0.000 2.031 235 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 235 K C 1.683 178.098 176.600 -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 32.640 32.500 -0.136 0.000 0.717 235 K HN 0.331 nan 8.250 nan 0.000 0.438 236 I N -4.270 116.072 120.570 -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 38.374 38.000 -0.863 0.000 1.216 236 I HN 0.214 nan 8.210 nan 0.000 0.481 237 G N 1.857 110.404 108.800 -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 0.938 120.760 119.914 -0.152 0.000 2.521 238 V HA 0.534 4.653 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 0.410 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 0.011 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 0.683 123.432 122.820 -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 -0.009 176.294 176.300 0.004 0.000 0.983 241 M CA -0.219 55.069 55.300 -0.021 0.000 0.934 241 M CB 1.348 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 -0.670 174.140 174.700 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 69.939 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 -0.596 176.028 176.519 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 0.815 116.877 115.700 0.603 0.000 3.608 244 S HA -0.172 4.298 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 0.708 59.221 58.200 0.522 0.000 1.256 244 S CB -1.424 62.202 63.200 0.710 0.000 0.913 244 S HN 0.402 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 0.927 64.152 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 -2.408 118.903 121.223 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 54.494 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 1.218 178.828 177.584 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 16.433 19.000 -0.591 0.000 1.070 247 A HN 0.678 nan 8.150 nan 0.000 0.439 248 C N -3.818 115.598 119.300 0.194 0.000 4.473 248 C HA -0.012 4.448 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 1.793 60.923 59.018 0.186 0.000 1.761 248 C CB -1.775 26.085 27.740 0.200 0.000 1.564 248 C HN 2.938 nan 8.230 nan 0.000 0.725 249 G N -1.178 107.676 108.800 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 0.489 175.503 174.900 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 1.165 121.776 120.570 0.068 0.000 2.335 250 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 250 I C 2.501 178.623 176.117 0.010 0.000 1.129 250 I CA 1.620 62.908 61.300 -0.020 0.000 1.402 250 I CB -0.238 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 -0.107 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 63.815 62.300 0.036 0.000 1.154 251 V CB -0.470 31.377 31.823 0.040 0.000 0.802 251 V HN 0.552 nan 8.190 nan 0.000 0.474 252 S N 0.218 115.947 115.700 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 0.756 58.972 58.200 0.026 0.000 0.921 252 S CB 0.214 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 2.768 111.594 108.800 0.044 0.000 2.184 253 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 253 G HA3 -0.400 3.560 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 -0.470 119.885 120.400 -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 -0.484 0.000 1.040 254 K CA 1.316 57.431 56.287 -0.286 0.000 0.950 254 K CB -0.217 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 1.089 176.954 175.900 -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 -1.632 118.775 120.400 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 0.509 54.511 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 0.596 116.285 115.700 -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 0.307 175.169 174.900 -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 -0.628 119.908 120.570 -0.056 0.000 2.886 259 I HA 0.814 4.983 4.170 -0.000 0.000 0.299 259 I C -0.723 175.361 176.117 -0.056 0.000 1.044 259 I CA -1.361 59.913 61.300 -0.043 0.000 1.310 259 I CB -0.034 37.951 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 63.534 63.100 -0.064 0.000 1.249 261 P CB 0.203 31.865 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 0.011 58.050 58.100 -0.102 0.000 1.293 262 Y CB 0.340 38.749 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 64.289 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 1.984 178.137 176.300 -0.246 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 0.492 123.265 122.820 -0.079 0.000 2.084 265 A HA -0.123 4.197 4.320 -0.000 0.000 0.221 265 A C 1.948 179.484 177.584 -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 0.400 174.970 174.600 -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 62.179 63.200 -0.027 0.000 0.814 266 S HN 1.086 nan 8.310 nan 0.000 0.464 267 L N 1.137 122.310 121.223 -0.082 0.000 2.416 267 L HA 0.843 5.183 4.340 -0.000 0.000 0.262 267 L C 0.704 177.630 176.870 0.093 0.000 1.093 267 L CA -1.394 53.403 54.840 -0.071 0.000 0.801 267 L CB 0.268 42.153 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 0.417 56.790 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 2.955 111.853 108.800 0.163 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 0.365 45.514 45.100 0.082 0.000 0.641 269 G HN 0.637 nan 8.290 nan 0.000 0.533 270 Y N 0.743 121.060 120.300 0.028 0.000 2.801 270 Y HA 0.412 4.962 4.550 -0.000 0.000 0.318 270 Y C 2.062 177.750 175.900 -0.355 0.000 1.073 270 Y CA 0.115 58.100 58.100 -0.193 0.000 1.360 270 Y CB 0.417 38.690 38.460 -0.311 0.000 1.220 270 Y HN 0.233 nan 8.280 nan 0.000 0.536 271 Q N 0.116 119.905 119.800 -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 2.044 57.833 55.803 -0.023 0.000 0.856 271 Q CB -0.441 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 0.033 121.334 121.300 0.001 0.000 2.358 272 W HA -0.147 4.513 4.660 -0.000 0.000 0.303 272 W C 1.410 177.939 176.519 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 -1.260 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 -1.437 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 -0.677 119.492 120.400 -0.386 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 58.072 56.287 -0.242 0.000 0.927 274 K CB -1.459 30.954 32.500 -0.145 0.000 0.712 274 K HN 0.600 nan 8.250 nan 0.000 0.441 275 D N 0.184 120.512 120.400 -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 -0.055 0.000 0.828 275 D CB -0.338 40.467 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 1.372 57.625 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 4.008 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 1.092 62.220 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 0.330 121.472 121.223 -0.135 0.000 2.591 278 L HA 0.121 4.461 4.340 -0.000 0.000 0.228 278 L C 1.593 178.425 176.870 -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 41.255 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 0.312 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 1.730 178.312 176.600 -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 2.428 178.974 176.600 -0.089 0.000 0.988 281 E CA 0.618 56.993 56.400 -0.041 0.000 0.834 281 E CB -0.369 29.317 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 1.807 176.619 174.900 -0.146 0.000 1.141 282 G CA 1.229 46.238 45.100 -0.152 0.000 0.763 282 G HN 0.377 nan 8.290 nan 0.000 0.554 283 R N 0.563 121.007 120.500 -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 1.547 57.606 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 0.518 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 -0.206 4.134 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 -0.281 30.013 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 1.241 56.900 55.803 -0.241 0.000 0.847 285 Q CB -0.186 28.012 28.738 -0.901 0.000 0.903 285 Q HN 0.132 nan 8.270 nan 0.000 0.433 286 Q N 1.022 120.726 119.800 -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 1.606 57.356 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 0.213 123.024 122.820 -0.015 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 1.269 53.310 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 -0.067 120.370 120.400 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 1.220 57.556 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 1.354 122.635 121.223 0.096 0.000 2.081 289 L HA -0.287 4.053 4.340 -0.000 0.000 0.212 289 L C 2.960 179.845 176.870 0.024 0.000 1.080 289 L CA 1.945 56.824 54.840 0.066 0.000 0.754 289 L CB -0.958 41.135 42.059 0.056 0.000 0.893 289 L HN 0.275 nan 8.230 nan 0.000 0.433 290 K N 0.493 120.905 120.400 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 2.026 58.317 56.287 0.008 0.000 0.928 290 K CB -0.956 31.548 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 1.074 57.473 56.400 -0.002 0.000 0.806 291 E CB -0.185 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 0.789 122.001 121.223 -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 0.821 55.637 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 4.111 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 2.177 57.976 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 0.439 123.256 122.820 -0.005 0.000 1.845 294 A HA -0.167 4.153 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 1.670 53.706 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 -0.083 120.485 120.570 -0.004 0.000 2.248 295 I HA -0.359 3.811 4.170 -0.000 0.000 0.248 295 I C 2.952 179.071 176.117 0.003 0.000 1.107 295 I CA 1.149 62.449 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 0.863 123.682 122.820 -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 1.915 53.954 52.037 0.003 0.000 0.622 296 A CB -0.710 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 -0.823 119.379 120.200 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 0.984 121.487 120.500 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 1.119 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 -0.593 120.637 121.223 0.011 0.000 2.446 299 L HA 0.175 4.515 4.340 -0.000 0.000 0.219 299 L C 0.844 177.721 176.870 0.012 0.000 1.116 299 L CA 0.531 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 0.846 109.652 108.800 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 -1.659 117.647 119.300 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 1.427 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 -0.348 114.212 114.554 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 62.066 62.100 0.008 0.000 0.994 302 T CB 0.786 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 1.723 122.949 121.223 0.004 0.000 2.046 303 L HA 0.161 4.501 4.340 -0.000 0.000 0.208 303 L C -0.895 175.980 176.870 0.010 0.000 1.077 303 L CA 1.605 56.446 54.840 0.002 0.000 0.747 303 L CB -1.690 40.369 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 64.692 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 2.096 178.127 176.000 0.052 0.000 0.978 305 Q CA 1.000 56.827 55.803 0.040 0.000 0.844 305 Q CB -0.799 27.958 28.738 0.032 0.000 0.898 305 Q HN 0.161 nan 8.270 nan 0.000 0.426 306 L N 0.747 121.995 121.223 0.042 0.000 1.976 306 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 306 L C 2.215 179.136 176.870 0.085 0.000 1.071 306 L CA 2.235 57.105 54.840 0.051 0.000 0.746 306 L CB -0.916 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 -0.333 122.513 122.820 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 -0.656 119.987 120.570 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 0.954 62.324 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 0.045 122.928 122.820 0.105 0.000 2.024 309 A HA -0.274 4.046 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 1.405 53.491 52.037 0.082 0.000 0.643 309 A CB -1.168 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 -0.020 121.262 121.300 -0.030 0.000 2.363 310 W HA -0.212 4.448 4.660 -0.000 0.000 0.296 310 W C 2.143 178.643 176.519 -0.032 0.000 1.212 310 W CA 1.683 59.001 57.345 -0.046 0.000 1.260 310 W CB -0.554 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 0.070 119.416 119.300 0.076 0.000 2.432 311 C HA -0.071 4.389 4.460 -0.000 0.000 0.280 311 C C 2.512 177.492 174.990 -0.017 0.000 1.353 311 C CA 0.734 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 1.147 122.341 121.223 -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 0.320 55.111 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 56.767 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 1.312 119.873 118.700 -0.233 0.000 2.454 314 N HA 0.040 4.779 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 1.052 39.362 38.487 -0.294 0.000 1.065 314 N HN 0.457 nan 8.380 nan 0.000 0.462 315 E N 1.054 121.124 120.200 -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 57.199 56.400 -0.224 0.000 0.851 315 E CB -0.752 28.837 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 4.091 3.960 -0.000 0.000 0.218 316 G HA3 0.132 4.091 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 0.752 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 1.373 121.087 119.914 -0.333 0.000 2.368 317 V HA 0.184 4.304 4.120 -0.000 0.000 0.266 317 V C 1.117 177.075 176.094 -0.228 0.000 1.045 317 V CA -0.087 62.047 62.300 -0.276 0.000 0.899 317 V CB 1.260 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 1.152 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 -0.394 115.226 115.700 -0.132 0.000 2.547 319 S HA 0.527 4.997 4.470 -0.000 0.000 0.270 319 S C -1.611 172.944 174.600 -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 64.633 63.200 -0.133 0.000 1.118 319 S HN -0.056 nan 8.310 nan 0.000 0.461 320 V N 4.539 124.415 119.914 -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 -0.651 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 6.164 127.427 121.223 0.067 0.000 2.278 321 L HA 0.425 4.765 4.340 -0.000 0.000 0.287 321 L C -0.111 176.825 176.870 0.110 0.000 1.072 321 L CA -0.091 54.789 54.840 0.068 0.000 0.819 321 L CB 0.647 42.769 42.059 0.104 0.000 1.176 321 L HN 0.436 nan 8.230 nan 0.000 0.435 322 L N 2.558 123.823 121.223 0.071 0.000 2.421 322 L HA 0.589 4.929 4.340 -0.000 0.000 0.263 322 L C 0.701 177.648 176.870 0.129 0.000 1.122 322 L CA -0.372 54.526 54.840 0.097 0.000 0.804 322 L CB 1.062 43.161 42.059 0.066 0.000 1.150 322 L HN 0.628 nan 8.230 nan 0.000 0.457 323 G N 0.644 109.528 108.800 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 1.506 124.396 122.820 0.116 0.000 2.459 324 A HA 0.697 5.017 4.320 -0.000 0.000 0.296 324 A C 0.558 178.193 177.584 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 1.484 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 0.281 174.892 174.600 0.019 0.000 0.986 325 S CA 0.498 58.707 58.200 0.015 0.000 0.911 325 S CB -0.550 62.631 63.200 -0.031 0.000 0.805 325 S HN 1.270 nan 8.310 nan 0.000 0.501 326 N N -0.784 117.937 118.700 0.035 0.000 2.708 326 N HA 0.660 5.399 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 -0.373 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 0.093 122.972 122.820 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 1.656 53.740 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 0.165 120.398 120.200 0.055 0.000 2.047 328 E HA -0.173 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 -0.076 119.740 119.800 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 1.136 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 0.464 121.713 121.223 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 41.657 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 2.191 178.507 176.300 0.028 0.000 1.063 331 M CA 1.571 56.888 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 0.681 120.898 120.200 0.027 0.000 2.051 332 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 332 E C 1.710 178.327 176.600 0.030 0.000 0.991 332 E CA 1.230 57.645 56.400 0.025 0.000 0.799 332 E CB 0.133 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 0.989 119.710 118.700 0.035 0.000 2.043 333 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 333 N C 2.048 177.582 175.510 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 38.112 38.487 0.049 0.000 1.027 333 N HN 0.300 nan 8.380 nan 0.000 0.422 334 I N 0.898 121.492 120.570 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 0.838 62.165 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 0.245 109.064 108.800 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 1.845 176.764 174.900 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 4.246 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 18.749 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 -0.253 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 1.446 62.773 61.300 0.045 0.000 1.373 337 I CB -1.295 36.748 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 0.916 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 -1.661 40.405 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 1.472 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 -0.845 119.565 120.400 0.017 0.000 2.546 342 K HA 0.077 4.397 4.320 -0.000 0.000 0.198 342 K C -0.079 176.538 176.600 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 32.243 32.500 0.019 0.000 0.876 342 K HN 0.087 nan 8.250 nan 0.000 0.508 343 L N 1.978 123.220 121.223 0.031 0.000 2.353 343 L HA 0.083 4.423 4.340 -0.000 0.000 0.269 343 L C 0.181 177.073 176.870 0.037 0.000 1.085 343 L CA -0.163 54.704 54.840 0.045 0.000 0.938 343 L CB 0.494 42.585 42.059 0.054 0.000 1.312 343 L HN 0.053 nan 8.230 nan 0.000 0.429 344 S N 0.388 116.111 115.700 0.037 0.000 2.645 344 S HA 0.249 4.719 4.470 -0.000 0.000 0.266 344 S C 1.447 176.073 174.600 0.044 0.000 1.258 344 S CA -0.027 58.192 58.200 0.031 0.000 0.990 344 S CB 1.048 64.262 63.200 0.024 0.000 0.967 344 S HN 0.608 nan 8.310 nan 0.000 0.556 345 S N 1.184 116.906 115.700 0.037 0.000 2.368 345 S HA -0.178 4.292 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 1.285 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 2.234 117.965 115.700 0.051 0.000 2.402 346 S HA 0.045 4.515 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 0.815 59.042 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 1.925 122.541 120.570 0.078 0.000 2.315 347 I HA -0.070 4.100 4.170 -0.000 0.000 0.248 347 I C 2.487 178.675 176.117 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 0.681 120.678 119.914 0.140 0.000 2.307 348 V HA -0.289 3.831 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 64.433 62.300 0.182 0.000 1.024 348 V CB -1.080 30.832 31.823 0.150 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 2.223 58.308 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 -0.174 120.184 120.200 0.262 0.000 2.106 350 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 350 E C 2.308 178.933 176.600 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 1.880 122.464 120.570 0.023 0.000 2.202 351 I HA -0.241 3.929 4.170 -0.000 0.000 0.242 351 I C 1.873 177.928 176.117 -0.102 0.000 1.091 351 I CA 1.249 62.510 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 1.141 121.505 120.400 -0.061 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 1.978 55.926 54.000 -0.088 0.000 0.833 352 D CB -0.020 40.717 40.800 -0.105 0.000 0.954 352 D HN 0.393 nan 8.370 nan 0.000 0.455 353 S N 0.759 116.375 115.700 -0.139 0.000 2.368 353 S HA -0.125 4.345 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 -0.676 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 1.366 121.902 120.570 -0.057 0.000 2.252 354 I HA -0.117 4.053 4.170 -0.000 0.000 0.245 354 I C 2.384 178.458 176.117 -0.071 0.000 1.102 354 I CA 1.222 62.490 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 0.407 121.550 121.223 -0.135 0.000 2.131 355 L HA 0.094 4.434 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 55.365 54.840 -0.179 0.000 0.767 355 L CB -0.872 40.978 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 0.279 175.186 174.900 0.010 0.000 0.990 356 G CA 0.803 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 -1.009 117.697 118.700 0.011 0.000 2.142 357 N HA 0.035 4.775 4.740 -0.000 0.000 0.233 357 N C 0.310 175.865 175.510 0.076 0.000 1.335 357 N CA 0.010 53.085 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 2.058 122.519 120.400 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 -0.723 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 -1.301 175.746 177.300 -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