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 2e98_1_B DATA FIRST_RESID 17 DATA SEQUENCE GCRHVAIIMD GNGRWAKKQG KIRAFGHKAG AKSVRRAVSF AANNGIEALT DATA SEQUENCE LYAFSSXXXX XXXXXXSALM ELFVWALDSE VKSLHRHNVR LRIIGDTSRF DATA SEQUENCE NSRLQERIRK SEALTAGNTG LTLNIAANYG GRWDIVQGVR QLAEKVQQGN DATA SEQUENCE LQPDQIDEEM LNQHVCMHEL APVDLVIRTG GEHRISNFLL WQIAYAELYF DATA SEQUENCE TDVLWPDFDE QDFEGALNAF ANRERRF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 17 G C 0.000 175.023 174.900 0.205 0.000 0.946 17 G CA 0.000 45.223 45.100 0.205 0.000 0.502 18 C N 3.362 122.701 119.300 0.065 0.000 2.566 18 C HA 0.473 4.932 4.460 -0.000 0.000 0.393 18 C C 1.799 176.719 174.990 -0.117 0.000 1.309 18 C CA -0.257 58.583 59.018 -0.298 0.000 1.801 18 C CB -0.428 27.018 27.740 -0.490 0.000 2.493 18 C HN 0.862 nan 8.230 nan 0.000 0.575 19 R N 1.660 122.117 120.500 -0.071 0.000 2.175 19 R HA 0.147 4.487 4.340 -0.000 0.000 0.202 19 R C 0.418 176.748 176.300 0.050 0.000 1.018 19 R CA 0.381 56.482 56.100 0.001 0.000 1.029 19 R CB 0.134 30.454 30.300 0.033 0.000 0.959 19 R HN 0.858 nan 8.270 nan 0.000 0.480 20 H N 0.255 119.282 119.070 -0.072 0.000 2.934 20 H HA 0.373 4.928 4.556 -0.000 0.000 0.340 20 H C -1.617 173.684 175.328 -0.044 0.000 1.008 20 H CA -0.833 55.197 56.048 -0.030 0.000 1.317 20 H CB 1.496 31.248 29.762 -0.016 0.000 1.670 20 H HN -0.200 nan 8.280 nan 0.000 0.516 21 V N 3.743 123.846 119.914 0.314 0.000 2.555 21 V HA 0.688 4.808 4.120 -0.000 0.000 0.302 21 V C -0.164 176.053 176.094 0.205 0.000 1.038 21 V CA -0.523 61.879 62.300 0.170 0.000 0.887 21 V CB 1.379 33.350 31.823 0.247 0.000 0.991 21 V HN 0.874 nan 8.190 nan 0.000 0.434 22 A N 5.663 128.527 122.820 0.074 0.000 2.350 22 A HA 0.932 5.252 4.320 -0.000 0.000 0.324 22 A C -0.891 176.739 177.584 0.077 0.000 1.118 22 A CA -0.560 51.563 52.037 0.143 0.000 0.783 22 A CB 0.954 20.035 19.000 0.136 0.000 1.236 22 A HN 0.746 nan 8.150 nan 0.000 0.457 23 I N 2.450 123.018 120.570 -0.003 0.000 2.498 23 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 23 I C -0.829 175.097 176.117 -0.319 0.000 1.032 23 I CA -0.357 60.822 61.300 -0.203 0.000 1.073 23 I CB 2.024 39.798 38.000 -0.377 0.000 1.251 23 I HN 0.508 nan 8.210 nan 0.000 0.426 24 I N 6.413 126.821 120.570 -0.271 0.000 2.291 24 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 24 I C -0.086 175.844 176.117 -0.313 0.000 1.064 24 I CA -0.152 60.997 61.300 -0.253 0.000 1.269 24 I CB 0.665 38.602 38.000 -0.105 0.000 1.418 24 I HN 0.418 nan 8.210 nan 0.000 0.485 25 M N 5.923 125.234 119.600 -0.481 0.000 2.146 25 M HA 0.303 4.783 4.480 -0.000 0.000 0.357 25 M C -0.708 175.422 176.300 -0.283 0.000 1.261 25 M CA 0.200 55.061 55.300 -0.732 0.000 1.106 25 M CB 0.849 32.581 32.600 -1.446 0.000 1.612 25 M HN 0.403 nan 8.290 nan 0.000 0.470 26 D N 1.066 121.432 120.400 -0.056 0.000 2.655 26 D HA 0.597 5.237 4.640 -0.000 0.000 0.229 26 D C 0.202 176.621 176.300 0.198 0.000 1.229 26 D CA 0.595 54.663 54.000 0.114 0.000 0.807 26 D CB 1.881 42.736 40.800 0.092 0.000 1.514 26 D HN 0.706 nan 8.370 nan 0.000 0.444 27 G N 2.343 111.275 108.800 0.220 0.000 2.192 27 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.193 27 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.193 27 G C 0.920 175.987 174.900 0.279 0.000 0.999 27 G CA 0.257 45.502 45.100 0.241 0.000 0.659 27 G HN 0.464 nan 8.290 nan 0.000 0.503 28 N N 1.046 119.901 118.700 0.259 0.000 2.084 28 N HA -0.099 4.641 4.740 -0.000 0.000 0.190 28 N C 2.389 178.089 175.510 0.316 0.000 1.030 28 N CA 1.810 55.019 53.050 0.264 0.000 0.849 28 N CB -0.554 38.081 38.487 0.246 0.000 1.012 28 N HN 0.514 nan 8.380 nan 0.000 0.423 29 G N 1.556 110.488 108.800 0.220 0.000 2.433 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.216 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.216 29 G C 1.627 176.637 174.900 0.184 0.000 1.186 29 G CA 0.504 45.700 45.100 0.161 0.000 0.779 29 G HN 0.270 nan 8.290 nan 0.000 0.543 30 R N -0.892 119.724 120.500 0.195 0.000 2.096 30 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 30 R C 2.262 178.685 176.300 0.205 0.000 1.127 30 R CA 1.543 57.742 56.100 0.165 0.000 0.968 30 R CB -0.450 29.945 30.300 0.158 0.000 0.861 30 R HN 0.516 nan 8.270 nan 0.000 0.440 31 W N 0.843 122.196 121.300 0.088 0.000 2.335 31 W HA -0.205 4.455 4.660 -0.001 0.000 0.311 31 W C 2.092 178.675 176.519 0.106 0.000 1.213 31 W CA 2.369 59.771 57.345 0.095 0.000 1.274 31 W CB -0.401 29.123 29.460 0.107 0.000 1.148 31 W HN 0.202 nan 8.180 nan 0.000 0.498 32 A N 0.329 123.359 122.820 0.350 0.000 1.902 32 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 32 A C 2.032 179.586 177.584 -0.050 0.000 1.181 32 A CA 2.027 54.166 52.037 0.170 0.000 0.623 32 A CB -1.039 18.148 19.000 0.313 0.000 0.818 32 A HN 0.402 nan 8.150 nan 0.000 0.443 33 K N 0.065 120.462 120.400 -0.005 0.000 2.032 33 K HA -0.199 4.120 4.320 -0.000 0.000 0.209 33 K C 1.912 178.451 176.600 -0.102 0.000 1.048 33 K CA 1.889 58.150 56.287 -0.045 0.000 0.927 33 K CB -0.210 32.287 32.500 -0.005 0.000 0.712 33 K HN 0.424 nan 8.250 nan 0.000 0.441 34 K N -0.060 120.265 120.400 -0.126 0.000 2.280 34 K HA -0.109 4.211 4.320 -0.000 0.000 0.202 34 K C 1.946 178.404 176.600 -0.237 0.000 1.047 34 K CA 1.048 57.240 56.287 -0.158 0.000 0.942 34 K CB 0.132 32.537 32.500 -0.158 0.000 0.739 34 K HN 0.238 nan 8.250 nan 0.000 0.457 35 Q N -0.707 118.888 119.800 -0.342 0.000 2.360 35 Q HA 0.058 4.398 4.340 -0.000 0.000 0.202 35 Q C 0.778 176.607 176.000 -0.284 0.000 0.915 35 Q CA 0.661 56.241 55.803 -0.372 0.000 0.943 35 Q CB 1.122 29.531 28.738 -0.548 0.000 1.064 35 Q HN 0.485 nan 8.270 nan 0.000 0.511 36 G N 1.770 110.440 108.800 -0.217 0.000 2.198 36 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.257 36 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.257 36 G C 0.042 174.815 174.900 -0.211 0.000 1.042 36 G CA 0.339 45.334 45.100 -0.175 0.000 0.791 36 G HN 0.059 nan 8.290 nan 0.000 0.502 37 K N -0.414 119.847 120.400 -0.231 0.000 2.313 37 K HA 0.731 5.051 4.320 -0.000 0.000 0.235 37 K C 1.173 177.720 176.600 -0.089 0.000 1.035 37 K CA -0.867 55.264 56.287 -0.260 0.000 0.868 37 K CB 1.537 33.701 32.500 -0.560 0.000 1.232 37 K HN 0.517 nan 8.250 nan 0.000 0.459 38 I N -2.165 118.382 120.570 -0.038 0.000 2.970 38 I HA 0.305 4.475 4.170 -0.000 0.000 0.310 38 I C 1.596 177.745 176.117 0.053 0.000 1.010 38 I CA -0.613 60.692 61.300 0.008 0.000 1.228 38 I CB 0.831 38.832 38.000 0.003 0.000 1.433 38 I HN 0.517 nan 8.210 nan 0.000 0.573 39 R N 2.211 122.698 120.500 -0.021 0.000 2.117 39 R HA -0.203 4.137 4.340 -0.000 0.000 0.243 39 R C 2.092 178.233 176.300 -0.266 0.000 1.143 39 R CA 2.109 58.123 56.100 -0.144 0.000 0.968 39 R CB -0.493 29.692 30.300 -0.191 0.000 0.863 39 R HN 0.939 nan 8.270 nan 0.000 0.444 40 A N -0.048 122.715 122.820 -0.095 0.000 1.933 40 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 40 A C 1.946 179.604 177.584 0.123 0.000 1.175 40 A CA 1.269 53.312 52.037 0.009 0.000 0.628 40 A CB -0.699 18.347 19.000 0.077 0.000 0.814 40 A HN 0.511 nan 8.150 nan 0.000 0.444 41 F N 0.957 120.927 119.950 0.032 0.000 2.186 41 F HA 0.019 4.546 4.527 -0.000 0.000 0.299 41 F C 2.315 178.253 175.800 0.230 0.000 1.090 41 F CA 1.391 59.465 58.000 0.124 0.000 1.307 41 F CB -0.555 38.513 39.000 0.113 0.000 1.019 41 F HN 0.215 nan 8.300 nan 0.000 0.489 42 G N -1.248 107.758 108.800 0.343 0.000 2.402 42 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.216 42 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.216 42 G C 1.402 176.380 174.900 0.130 0.000 1.162 42 G CA 1.072 46.367 45.100 0.324 0.000 0.777 42 G HN 0.529 nan 8.290 nan 0.000 0.539 43 H N 0.010 119.122 119.070 0.070 0.000 2.353 43 H HA -0.005 4.551 4.556 -0.000 0.000 0.300 43 H C 2.587 177.887 175.328 -0.046 0.000 1.090 43 H CA 0.912 56.965 56.048 0.009 0.000 1.327 43 H CB 0.260 30.026 29.762 0.008 0.000 1.383 43 H HN 0.091 nan 8.280 nan 0.000 0.508 44 K N 0.738 121.167 120.400 0.048 0.000 2.057 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 44 K C 2.328 178.833 176.600 -0.158 0.000 1.049 44 K CA 1.041 57.289 56.287 -0.065 0.000 0.931 44 K CB -0.335 32.084 32.500 -0.135 0.000 0.714 44 K HN 0.270 nan 8.250 nan 0.000 0.440 45 A N 0.556 123.207 122.820 -0.281 0.000 1.968 45 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 45 A C 2.399 179.777 177.584 -0.344 0.000 1.169 45 A CA 1.716 53.499 52.037 -0.424 0.000 0.638 45 A CB -0.769 17.716 19.000 -0.858 0.000 0.812 45 A HN 0.366 nan 8.150 nan 0.000 0.446 46 G N -0.194 108.496 108.800 -0.182 0.000 2.418 46 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.217 46 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.217 46 G C 1.727 176.696 174.900 0.115 0.000 1.158 46 G CA 1.363 46.497 45.100 0.057 0.000 0.771 46 G HN 0.741 nan 8.290 nan 0.000 0.545 47 A N 0.732 123.573 122.820 0.036 0.000 1.902 47 A HA 0.016 4.336 4.320 -0.000 0.000 0.217 47 A C 2.292 179.888 177.584 0.020 0.000 1.181 47 A CA 1.938 53.998 52.037 0.040 0.000 0.623 47 A CB -0.350 18.655 19.000 0.008 0.000 0.818 47 A HN 0.374 nan 8.150 nan 0.000 0.443 48 K N -0.498 119.872 120.400 -0.050 0.000 2.103 48 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 48 K C 2.417 178.961 176.600 -0.093 0.000 1.048 48 K CA 1.415 57.658 56.287 -0.074 0.000 0.930 48 K CB -0.211 32.216 32.500 -0.121 0.000 0.716 48 K HN 0.441 nan 8.250 nan 0.000 0.444 49 S N 0.396 115.987 115.700 -0.182 0.000 2.383 49 S HA -0.094 4.376 4.470 -0.000 0.000 0.227 49 S C 1.958 176.554 174.600 -0.006 0.000 1.026 49 S CA 0.854 58.848 58.200 -0.344 0.000 0.981 49 S CB -0.089 62.532 63.200 -0.965 0.000 0.818 49 S HN 0.069 nan 8.310 nan 0.000 0.472 50 V N 1.963 122.059 119.914 0.304 0.000 2.295 50 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 50 V C 2.643 178.863 176.094 0.210 0.000 1.049 50 V CA 2.192 64.729 62.300 0.395 0.000 1.024 50 V CB -0.709 31.261 31.823 0.245 0.000 0.648 50 V HN 0.452 nan 8.190 nan 0.000 0.447 51 R N -0.066 120.499 120.500 0.109 0.000 2.083 51 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 51 R C 2.568 178.915 176.300 0.078 0.000 1.137 51 R CA 2.158 58.297 56.100 0.065 0.000 0.951 51 R CB -0.311 30.001 30.300 0.020 0.000 0.851 51 R HN 0.461 nan 8.270 nan 0.000 0.434 52 R N -0.111 120.426 120.500 0.062 0.000 2.096 52 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 52 R C 2.013 178.429 176.300 0.192 0.000 1.127 52 R CA 1.483 57.627 56.100 0.075 0.000 0.968 52 R CB -0.248 30.046 30.300 -0.009 0.000 0.861 52 R HN 0.286 nan 8.270 nan 0.000 0.440 53 A N 0.378 123.360 122.820 0.271 0.000 1.898 53 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 53 A C 2.246 180.118 177.584 0.479 0.000 1.181 53 A CA 1.440 53.787 52.037 0.516 0.000 0.620 53 A CB -0.472 18.898 19.000 0.617 0.000 0.819 53 A HN 0.218 nan 8.150 nan 0.000 0.442 54 V N -0.007 120.090 119.914 0.304 0.000 2.295 54 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 54 V C 2.798 178.980 176.094 0.146 0.000 1.049 54 V CA 2.367 64.793 62.300 0.209 0.000 1.024 54 V CB -0.841 31.058 31.823 0.127 0.000 0.648 54 V HN 0.559 nan 8.190 nan 0.000 0.447 55 S N -0.300 115.472 115.700 0.119 0.000 2.368 55 S HA -0.193 4.277 4.470 -0.000 0.000 0.225 55 S C 1.778 176.417 174.600 0.065 0.000 1.030 55 S CA 1.845 60.083 58.200 0.064 0.000 0.999 55 S CB -0.489 62.739 63.200 0.046 0.000 0.844 55 S HN 0.602 nan 8.310 nan 0.000 0.459 56 F N 2.569 122.504 119.950 -0.025 0.000 2.102 56 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 56 F C 2.333 177.999 175.800 -0.223 0.000 1.105 56 F CA 1.144 59.066 58.000 -0.129 0.000 1.239 56 F CB -0.659 38.249 39.000 -0.154 0.000 0.991 56 F HN 0.177 nan 8.300 nan 0.000 0.474 57 A N 0.371 123.168 122.820 -0.038 0.000 1.902 57 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 57 A C 2.384 179.876 177.584 -0.154 0.000 1.181 57 A CA 1.755 53.710 52.037 -0.137 0.000 0.623 57 A CB -1.562 17.537 19.000 0.165 0.000 0.818 57 A HN 0.516 nan 8.150 nan 0.000 0.443 58 A N 0.157 122.932 122.820 -0.074 0.000 1.930 58 A HA -0.185 4.134 4.320 -0.000 0.000 0.217 58 A C 1.842 179.351 177.584 -0.124 0.000 1.175 58 A CA 1.660 53.658 52.037 -0.064 0.000 0.627 58 A CB -0.781 18.214 19.000 -0.009 0.000 0.815 58 A HN 0.706 nan 8.150 nan 0.000 0.443 59 N N -0.051 118.538 118.700 -0.186 0.000 2.396 59 N HA -0.042 4.698 4.740 -0.000 0.000 0.180 59 N C 0.520 175.852 175.510 -0.297 0.000 1.028 59 N CA 0.635 53.557 53.050 -0.213 0.000 0.893 59 N CB 0.002 38.355 38.487 -0.223 0.000 0.967 59 N HN 0.411 nan 8.380 nan 0.000 0.440 60 N N 0.014 118.458 118.700 -0.427 0.000 2.273 60 N HA 0.091 4.831 4.740 -0.000 0.000 0.231 60 N C 0.516 175.876 175.510 -0.251 0.000 1.134 60 N CA 0.236 53.032 53.050 -0.423 0.000 0.856 60 N CB 1.141 39.181 38.487 -0.746 0.000 1.068 60 N HN 0.214 nan 8.380 nan 0.000 0.510 61 G N 1.385 110.078 108.800 -0.179 0.000 2.155 61 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.257 61 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.257 61 G C 0.211 175.060 174.900 -0.086 0.000 0.983 61 G CA -0.109 44.925 45.100 -0.110 0.000 0.676 61 G HN 0.368 nan 8.290 nan 0.000 0.528 62 I N 0.663 121.175 120.570 -0.097 0.000 2.588 62 I HA 0.130 4.300 4.170 -0.000 0.000 0.283 62 I C 1.607 177.700 176.117 -0.039 0.000 1.119 62 I CA 0.062 61.332 61.300 -0.049 0.000 1.419 62 I CB 0.750 38.740 38.000 -0.017 0.000 1.394 62 I HN 0.267 nan 8.210 nan 0.000 0.562 63 E N 4.614 124.791 120.200 -0.039 0.000 2.170 63 E HA 0.158 4.508 4.350 -0.000 0.000 0.191 63 E C 0.225 176.765 176.600 -0.100 0.000 0.981 63 E CA 0.326 56.692 56.400 -0.057 0.000 0.830 63 E CB 0.257 29.926 29.700 -0.052 0.000 0.775 63 E HN 0.700 nan 8.360 nan 0.000 0.470 64 A N 1.052 123.782 122.820 -0.150 0.000 2.486 64 A HA 0.584 4.904 4.320 -0.000 0.000 0.300 64 A C -1.770 175.741 177.584 -0.122 0.000 1.048 64 A CA -0.656 51.211 52.037 -0.284 0.000 0.696 64 A CB 1.517 20.063 19.000 -0.757 0.000 1.278 64 A HN 0.079 nan 8.150 nan 0.000 0.405 65 L N 1.448 122.667 121.223 -0.008 0.000 2.406 65 L HA 0.760 5.100 4.340 -0.000 0.000 0.272 65 L C -0.674 176.286 176.870 0.149 0.000 0.980 65 L CA 0.300 55.230 54.840 0.150 0.000 0.831 65 L CB 2.223 44.391 42.059 0.183 0.000 1.253 65 L HN 0.622 nan 8.230 nan 0.000 0.406 66 T N 6.358 121.051 114.554 0.231 0.000 2.786 66 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 66 T C -0.492 174.294 174.700 0.144 0.000 0.992 66 T CA -0.265 61.970 62.100 0.225 0.000 0.954 66 T CB 0.696 69.774 68.868 0.350 0.000 0.934 66 T HN 0.412 nan 8.240 nan 0.000 0.440 67 L N 3.741 124.987 121.223 0.039 0.000 2.322 67 L HA 0.564 4.904 4.340 -0.000 0.000 0.281 67 L C -1.062 175.689 176.870 -0.197 0.000 1.014 67 L CA -1.179 53.587 54.840 -0.123 0.000 0.815 67 L CB 1.386 43.356 42.059 -0.149 0.000 1.247 67 L HN 0.655 nan 8.230 nan 0.000 0.421 68 Y N 2.691 122.649 120.300 -0.569 0.000 2.326 68 Y HA 0.632 5.182 4.550 0.000 0.000 0.331 68 Y C -0.168 175.435 175.900 -0.495 0.000 0.962 68 Y CA -0.836 56.879 58.100 -0.641 0.000 1.167 68 Y CB 1.627 39.252 38.460 -1.393 0.000 1.148 68 Y HN 0.624 nan 8.280 nan 0.000 0.463 69 A N 7.239 129.635 122.820 -0.706 0.000 2.343 69 A HA 0.297 4.617 4.320 -0.000 0.000 0.305 69 A C -1.155 176.064 177.584 -0.609 0.000 1.308 69 A CA -0.336 51.364 52.037 -0.562 0.000 0.949 69 A CB -0.723 17.997 19.000 -0.467 0.000 1.148 69 A HN 0.724 nan 8.150 nan 0.000 0.545 70 F N 3.582 123.273 119.950 -0.432 0.000 2.438 70 F HA 0.505 5.033 4.527 0.001 0.000 0.356 70 F C 0.473 176.185 175.800 -0.146 0.000 1.099 70 F CA 0.311 58.180 58.000 -0.219 0.000 1.185 70 F CB 0.969 39.977 39.000 0.013 0.000 1.115 70 F HN 0.403 nan 8.300 nan 0.000 0.526 71 S N 4.109 119.219 115.700 -0.983 0.000 2.538 71 S HA 0.649 5.119 4.470 -0.000 0.000 0.288 71 S C -0.681 173.426 174.600 -0.821 0.000 1.108 71 S CA -0.545 57.264 58.200 -0.650 0.000 0.971 71 S CB 1.269 64.252 63.200 -0.361 0.000 1.041 71 S HN 0.728 nan 8.310 nan 0.000 0.483 84 A N 2.017 124.817 122.820 -0.034 0.000 1.892 84 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 84 A C 1.922 179.483 177.584 -0.037 0.000 1.188 84 A CA 1.808 53.826 52.037 -0.033 0.000 0.631 84 A CB -0.815 18.168 19.000 -0.029 0.000 0.822 84 A HN 0.462 nan 8.150 nan 0.000 0.447 85 L N -0.939 120.253 121.223 -0.052 0.000 2.005 85 L HA -0.195 4.145 4.340 -0.000 0.000 0.207 85 L C 2.733 179.582 176.870 -0.035 0.000 1.072 85 L CA 1.558 56.356 54.840 -0.069 0.000 0.744 85 L CB -0.309 41.686 42.059 -0.107 0.000 0.895 85 L HN 0.382 nan 8.230 nan 0.000 0.433 86 M N -0.895 118.667 119.600 -0.064 0.000 2.144 86 M HA -0.246 4.234 4.480 -0.000 0.000 0.260 86 M C 2.048 178.352 176.300 0.007 0.000 1.067 86 M CA 1.588 56.842 55.300 -0.076 0.000 1.095 86 M CB -1.137 31.379 32.600 -0.139 0.000 1.365 86 M HN 0.273 nan 8.290 nan 0.000 0.406 87 E N 0.261 120.469 120.200 0.014 0.000 2.107 87 E HA -0.074 4.275 4.350 -0.000 0.000 0.191 87 E C 2.073 178.745 176.600 0.119 0.000 0.982 87 E CA 0.755 57.186 56.400 0.052 0.000 0.809 87 E CB -0.364 29.350 29.700 0.023 0.000 0.756 87 E HN 0.337 nan 8.360 nan 0.000 0.459 88 L N 0.442 121.717 121.223 0.087 0.000 2.083 88 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 88 L C 2.125 179.137 176.870 0.236 0.000 1.083 88 L CA 1.159 56.075 54.840 0.127 0.000 0.752 88 L CB -0.565 41.503 42.059 0.016 0.000 0.899 88 L HN 0.036 nan 8.230 nan 0.000 0.433 89 F N -0.848 119.100 119.950 -0.003 0.000 2.134 89 F HA -0.185 4.342 4.527 -0.001 0.000 0.299 89 F C 2.330 178.142 175.800 0.020 0.000 1.097 89 F CA 1.569 59.554 58.000 -0.024 0.000 1.264 89 F CB -0.724 38.207 39.000 -0.116 0.000 1.001 89 F HN -0.086 nan 8.300 nan 0.000 0.479 90 V N -0.205 119.852 119.914 0.238 0.000 2.295 90 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 90 V C 2.298 178.492 176.094 0.167 0.000 1.049 90 V CA 1.944 64.319 62.300 0.125 0.000 1.024 90 V CB -1.074 30.796 31.823 0.078 0.000 0.648 90 V HN 0.638 nan 8.190 nan 0.000 0.447 91 W N 1.198 122.529 121.300 0.051 0.000 2.335 91 W HA -0.273 4.387 4.660 0.000 0.000 0.311 91 W C 2.433 178.982 176.519 0.048 0.000 1.213 91 W CA 2.492 59.860 57.345 0.038 0.000 1.274 91 W CB -0.452 29.022 29.460 0.024 0.000 1.148 91 W HN 0.303 nan 8.180 nan 0.000 0.498 92 A N 1.115 124.063 122.820 0.213 0.000 1.865 92 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 92 A C 2.301 179.894 177.584 0.015 0.000 1.191 92 A CA 2.108 54.209 52.037 0.108 0.000 0.623 92 A CB -1.265 17.818 19.000 0.140 0.000 0.826 92 A HN 0.372 nan 8.150 nan 0.000 0.444 93 L N -0.560 120.721 121.223 0.098 0.000 2.012 93 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 93 L C 2.185 179.025 176.870 -0.050 0.000 1.073 93 L CA 1.658 56.532 54.840 0.056 0.000 0.748 93 L CB -0.744 41.365 42.059 0.084 0.000 0.891 93 L HN 0.318 nan 8.230 nan 0.000 0.431 94 D N -0.529 119.806 120.400 -0.109 0.000 2.178 94 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 94 D C 2.313 178.456 176.300 -0.261 0.000 0.980 94 D CA 1.671 55.565 54.000 -0.177 0.000 0.842 94 D CB -0.049 40.625 40.800 -0.210 0.000 0.948 94 D HN 0.363 nan 8.370 nan 0.000 0.472 95 S N -0.679 114.789 115.700 -0.388 0.000 2.524 95 S HA 0.066 4.536 4.470 -0.000 0.000 0.216 95 S C 1.389 175.882 174.600 -0.179 0.000 0.987 95 S CA 0.198 58.173 58.200 -0.375 0.000 0.909 95 S CB 0.399 63.217 63.200 -0.637 0.000 0.781 95 S HN -0.036 nan 8.310 nan 0.000 0.521 96 E N 0.808 120.940 120.200 -0.112 0.000 2.514 96 E HA 0.297 4.647 4.350 -0.000 0.000 0.215 96 E C 1.774 178.372 176.600 -0.003 0.000 0.946 96 E CA 0.144 56.519 56.400 -0.041 0.000 1.038 96 E CB 0.139 29.829 29.700 -0.018 0.000 1.069 96 E HN 0.366 nan 8.360 nan 0.000 0.503 97 V N 1.919 121.828 119.914 -0.007 0.000 2.427 97 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 97 V C 2.204 178.329 176.094 0.051 0.000 1.051 97 V CA 1.449 63.761 62.300 0.020 0.000 1.048 97 V CB -0.331 31.490 31.823 -0.004 0.000 0.666 97 V HN 0.189 nan 8.190 nan 0.000 0.456 98 K N 0.170 120.591 120.400 0.035 0.000 2.103 98 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 98 K C 2.399 179.066 176.600 0.111 0.000 1.048 98 K CA 1.732 58.064 56.287 0.074 0.000 0.930 98 K CB -0.361 32.160 32.500 0.035 0.000 0.716 98 K HN 0.445 nan 8.250 nan 0.000 0.444 99 S N 1.571 117.325 115.700 0.091 0.000 2.371 99 S HA -0.019 4.451 4.470 -0.000 0.000 0.224 99 S C 2.083 176.801 174.600 0.197 0.000 1.029 99 S CA 0.762 59.048 58.200 0.144 0.000 0.978 99 S CB -0.182 63.070 63.200 0.086 0.000 0.833 99 S HN 0.175 nan 8.310 nan 0.000 0.466 100 L N 0.631 121.930 121.223 0.127 0.000 2.079 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 100 L C 2.540 179.522 176.870 0.187 0.000 1.081 100 L CA 1.486 56.407 54.840 0.134 0.000 0.752 100 L CB -0.592 41.522 42.059 0.091 0.000 0.896 100 L HN 0.343 nan 8.230 nan 0.000 0.433 101 H N 0.172 119.277 119.070 0.059 0.000 2.357 101 H HA -0.107 4.449 4.556 -0.000 0.000 0.301 101 H C 2.414 177.759 175.328 0.028 0.000 1.082 101 H CA 1.533 57.602 56.048 0.035 0.000 1.342 101 H CB 0.070 29.842 29.762 0.017 0.000 1.389 101 H HN 0.023 nan 8.280 nan 0.000 0.511 102 R N -0.464 120.042 120.500 0.009 0.000 2.083 102 R HA -0.149 4.191 4.340 -0.000 0.000 0.237 102 R C 1.137 177.332 176.300 -0.176 0.000 1.137 102 R CA 1.742 57.775 56.100 -0.113 0.000 0.951 102 R CB -0.357 29.925 30.300 -0.031 0.000 0.851 102 R HN 0.516 nan 8.270 nan 0.000 0.434 103 H N -0.215 118.834 119.070 -0.035 0.000 2.566 103 H HA 0.054 4.610 4.556 -0.000 0.000 0.280 103 H C 0.268 175.579 175.328 -0.028 0.000 1.042 103 H CA 0.274 56.306 56.048 -0.027 0.000 1.168 103 H CB -0.290 29.469 29.762 -0.005 0.000 1.340 103 H HN 0.209 nan 8.280 nan 0.000 0.597 104 N N -0.136 118.567 118.700 0.004 0.000 2.725 104 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 104 N C -1.165 174.375 175.510 0.050 0.000 1.103 104 N CA 0.513 53.561 53.050 -0.003 0.000 0.707 104 N CB -1.343 37.126 38.487 -0.032 0.000 1.043 104 N HN 0.114 nan 8.380 nan 0.000 0.553 105 V N 0.824 120.792 119.914 0.090 0.000 2.509 105 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 105 V C 1.027 177.173 176.094 0.086 0.000 1.047 105 V CA -0.521 61.827 62.300 0.080 0.000 0.952 105 V CB 1.564 33.437 31.823 0.084 0.000 0.988 105 V HN 0.235 nan 8.190 nan 0.000 0.469 106 R N 4.069 124.602 120.500 0.055 0.000 2.229 106 R HA 0.546 4.886 4.340 -0.000 0.000 0.328 106 R C -1.169 175.155 176.300 0.039 0.000 1.009 106 R CA -0.667 55.462 56.100 0.048 0.000 0.864 106 R CB 1.030 31.345 30.300 0.025 0.000 1.085 106 R HN 0.599 nan 8.270 nan 0.000 0.453 107 L N 4.516 125.765 121.223 0.044 0.000 2.295 107 L HA 0.539 4.879 4.340 -0.000 0.000 0.285 107 L C -0.967 175.933 176.870 0.049 0.000 1.035 107 L CA -0.164 54.706 54.840 0.050 0.000 0.806 107 L CB 1.167 43.261 42.059 0.059 0.000 1.214 107 L HN 0.610 nan 8.230 nan 0.000 0.426 108 R N 5.625 126.160 120.500 0.060 0.000 2.673 108 R HA 0.562 4.902 4.340 -0.000 0.000 0.281 108 R C -1.394 174.969 176.300 0.105 0.000 0.991 108 R CA -0.786 55.356 56.100 0.069 0.000 0.896 108 R CB 2.041 32.373 30.300 0.052 0.000 1.201 108 R HN 0.488 nan 8.270 nan 0.000 0.457 109 I N 4.661 125.309 120.570 0.130 0.000 2.354 109 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 109 I C 0.643 176.867 176.117 0.178 0.000 0.989 109 I CA -0.936 60.472 61.300 0.181 0.000 1.188 109 I CB 1.181 39.320 38.000 0.231 0.000 1.342 109 I HN 0.532 nan 8.210 nan 0.000 0.457 110 I N 2.754 123.444 120.570 0.200 0.000 2.441 110 I HA 1.015 5.185 4.170 -0.000 0.000 0.295 110 I C 0.246 176.583 176.117 0.367 0.000 0.994 110 I CA -0.327 61.142 61.300 0.281 0.000 1.144 110 I CB 2.025 40.163 38.000 0.230 0.000 1.314 110 I HN 0.685 nan 8.210 nan 0.000 0.445 111 G N 3.698 112.734 108.800 0.394 0.000 2.353 111 G HA2 0.002 3.962 3.960 -0.000 0.000 0.424 111 G HA3 0.002 3.962 3.960 -0.000 0.000 0.424 111 G C -1.948 172.608 174.900 -0.574 0.000 1.320 111 G CA -0.783 44.269 45.100 -0.080 0.000 0.995 111 G HN 0.900 nan 8.290 nan 0.000 0.580 112 D N 0.355 120.087 120.400 -1.113 0.000 2.468 112 D HA 0.465 5.105 4.640 -0.000 0.000 0.218 112 D C 1.730 177.618 176.300 -0.686 0.000 1.155 112 D CA 0.492 53.992 54.000 -0.833 0.000 0.924 112 D CB 0.449 40.594 40.800 -1.091 0.000 1.029 112 D HN 0.658 nan 8.370 nan 0.000 0.515 113 T N -0.838 113.331 114.554 -0.641 0.000 3.086 113 T HA -0.048 4.301 4.350 -0.000 0.000 0.250 113 T C 1.870 176.168 174.700 -0.670 0.000 1.074 113 T CA 0.380 61.778 62.100 -1.170 0.000 0.988 113 T CB -0.186 68.252 68.868 -0.717 0.000 0.988 113 T HN 0.215 nan 8.240 nan 0.000 0.530 114 S N 2.153 117.648 115.700 -0.341 0.000 2.423 114 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 114 S C 1.899 176.430 174.600 -0.116 0.000 1.028 114 S CA 0.712 58.824 58.200 -0.148 0.000 1.000 114 S CB -0.489 62.682 63.200 -0.048 0.000 0.797 114 S HN 0.625 nan 8.310 nan 0.000 0.487 115 R N -0.717 119.688 120.500 -0.157 0.000 2.397 115 R HA 0.352 4.692 4.340 -0.000 0.000 0.241 115 R C -0.535 175.846 176.300 0.134 0.000 0.914 115 R CA -0.452 55.638 56.100 -0.017 0.000 1.071 115 R CB 0.171 30.472 30.300 0.001 0.000 1.116 115 R HN 0.313 nan 8.270 nan 0.000 0.524 116 F N 2.178 122.107 119.950 -0.036 0.000 2.485 116 F HA 0.014 4.541 4.527 -0.000 0.000 0.327 116 F C 1.194 176.969 175.800 -0.041 0.000 1.203 116 F CA -1.700 56.273 58.000 -0.044 0.000 1.295 116 F CB -0.099 38.855 39.000 -0.077 0.000 1.191 116 F HN 0.110 nan 8.300 nan 0.000 0.588 117 N N -1.035 117.757 118.700 0.152 0.000 2.415 117 N HA 0.049 4.789 4.740 -0.000 0.000 0.248 117 N C 0.705 176.249 175.510 0.056 0.000 1.271 117 N CA 0.364 53.457 53.050 0.070 0.000 0.913 117 N CB 0.212 38.716 38.487 0.029 0.000 1.129 117 N HN 0.479 nan 8.380 nan 0.000 0.444 118 S N 0.551 116.270 115.700 0.032 0.000 2.383 118 S HA -0.301 4.169 4.470 -0.000 0.000 0.229 118 S C 1.769 176.372 174.600 0.005 0.000 1.030 118 S CA 1.030 59.241 58.200 0.017 0.000 1.002 118 S CB -0.518 62.689 63.200 0.010 0.000 0.829 118 S HN 0.722 nan 8.310 nan 0.000 0.467 119 R N 0.661 121.161 120.500 0.000 0.000 2.073 119 R HA -0.030 4.310 4.340 -0.000 0.000 0.234 119 R C 2.384 178.665 176.300 -0.032 0.000 1.134 119 R CA 1.476 57.569 56.100 -0.012 0.000 0.952 119 R CB -0.510 29.785 30.300 -0.008 0.000 0.850 119 R HN 0.453 nan 8.270 nan 0.000 0.433 120 L N 1.213 122.411 121.223 -0.042 0.000 2.056 120 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 120 L C 1.997 178.815 176.870 -0.087 0.000 1.078 120 L CA 1.750 56.525 54.840 -0.108 0.000 0.749 120 L CB -0.475 41.484 42.059 -0.166 0.000 0.901 120 L HN 0.267 nan 8.230 nan 0.000 0.433 121 Q N -0.772 119.025 119.800 -0.005 0.000 2.124 121 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 121 Q C 2.090 178.072 176.000 -0.030 0.000 0.977 121 Q CA 1.717 57.518 55.803 -0.004 0.000 0.850 121 Q CB -0.095 28.648 28.738 0.008 0.000 0.901 121 Q HN 0.533 nan 8.270 nan 0.000 0.429 122 E N 0.614 120.797 120.200 -0.029 0.000 2.107 122 E HA -0.125 4.224 4.350 -0.000 0.000 0.191 122 E C 1.821 178.396 176.600 -0.042 0.000 0.982 122 E CA 0.933 57.316 56.400 -0.029 0.000 0.809 122 E CB 0.162 29.850 29.700 -0.020 0.000 0.756 122 E HN 0.082 nan 8.360 nan 0.000 0.459 123 R N 0.182 120.647 120.500 -0.060 0.000 2.096 123 R HA -0.037 4.303 4.340 -0.000 0.000 0.235 123 R C 2.461 178.718 176.300 -0.072 0.000 1.127 123 R CA 1.112 57.172 56.100 -0.066 0.000 0.968 123 R CB -0.717 29.534 30.300 -0.082 0.000 0.861 123 R HN 0.364 nan 8.270 nan 0.000 0.440 124 I N 0.293 120.802 120.570 -0.101 0.000 2.179 124 I HA -0.258 3.912 4.170 -0.000 0.000 0.242 124 I C 2.858 178.959 176.117 -0.027 0.000 1.088 124 I CA 1.146 62.402 61.300 -0.073 0.000 1.357 124 I CB -0.310 37.638 38.000 -0.087 0.000 1.051 124 I HN 0.126 nan 8.210 nan 0.000 0.409 125 R N 1.451 121.935 120.500 -0.027 0.000 2.081 125 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 125 R C 2.248 178.536 176.300 -0.021 0.000 1.131 125 R CA 1.568 57.659 56.100 -0.016 0.000 0.960 125 R CB -0.046 30.245 30.300 -0.014 0.000 0.856 125 R HN 0.294 nan 8.270 nan 0.000 0.436 126 K N -0.288 120.094 120.400 -0.029 0.000 2.097 126 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 126 K C 2.167 178.740 176.600 -0.046 0.000 1.050 126 K CA 1.560 57.825 56.287 -0.037 0.000 0.938 126 K CB 0.002 32.479 32.500 -0.038 0.000 0.718 126 K HN 0.111 nan 8.250 nan 0.000 0.442 127 S N 1.315 116.994 115.700 -0.035 0.000 2.383 127 S HA -0.129 4.341 4.470 -0.000 0.000 0.227 127 S C 1.739 176.324 174.600 -0.026 0.000 1.026 127 S CA 1.243 59.425 58.200 -0.029 0.000 0.981 127 S CB -0.078 63.123 63.200 0.002 0.000 0.818 127 S HN 0.339 nan 8.310 nan 0.000 0.472 128 E N 1.215 121.408 120.200 -0.011 0.000 2.072 128 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 128 E C 2.376 178.961 176.600 -0.025 0.000 0.982 128 E CA 0.851 57.249 56.400 -0.004 0.000 0.803 128 E CB -0.232 29.475 29.700 0.011 0.000 0.755 128 E HN 0.484 nan 8.360 nan 0.000 0.453 129 A N 1.440 124.239 122.820 -0.034 0.000 1.902 129 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 129 A C 2.203 179.738 177.584 -0.081 0.000 1.181 129 A CA 1.140 53.151 52.037 -0.043 0.000 0.623 129 A CB -0.603 18.374 19.000 -0.038 0.000 0.818 129 A HN 0.255 nan 8.150 nan 0.000 0.443 130 L N 0.414 121.562 121.223 -0.126 0.000 2.131 130 L HA -0.107 4.233 4.340 -0.000 0.000 0.210 130 L C 2.224 178.869 176.870 -0.375 0.000 1.092 130 L CA 2.686 57.371 54.840 -0.258 0.000 0.759 130 L CB -0.449 41.440 42.059 -0.284 0.000 0.903 130 L HN 0.525 nan 8.230 nan 0.000 0.435 131 T N -4.679 109.768 114.554 -0.178 0.000 3.054 131 T HA 0.346 4.695 4.350 -0.000 0.000 0.255 131 T C 1.714 176.429 174.700 0.024 0.000 1.035 131 T CA 0.237 62.312 62.100 -0.041 0.000 0.941 131 T CB -0.125 68.762 68.868 0.031 0.000 1.026 131 T HN 0.252 nan 8.240 nan 0.000 0.533 132 A N 1.719 124.535 122.820 -0.007 0.000 1.986 132 A HA 0.188 4.508 4.320 -0.000 0.000 0.220 132 A C 2.419 180.016 177.584 0.022 0.000 1.171 132 A CA 1.555 53.596 52.037 0.006 0.000 0.640 132 A CB -1.302 17.695 19.000 -0.005 0.000 0.811 132 A HN 0.624 nan 8.150 nan 0.000 0.451 133 G N -0.784 108.043 108.800 0.044 0.000 2.880 133 G HA2 0.052 4.012 3.960 -0.000 0.000 0.209 133 G HA3 0.052 4.012 3.960 -0.000 0.000 0.209 133 G C 0.332 175.267 174.900 0.059 0.000 1.157 133 G CA -0.280 44.850 45.100 0.050 0.000 0.779 133 G HN 0.455 nan 8.290 nan 0.000 0.539 134 N N 0.863 119.613 118.700 0.084 0.000 2.441 134 N HA 0.154 4.894 4.740 -0.000 0.000 0.251 134 N C 1.281 176.807 175.510 0.027 0.000 1.242 134 N CA 0.783 53.870 53.050 0.063 0.000 0.898 134 N CB 1.266 39.809 38.487 0.094 0.000 1.100 134 N HN 0.152 nan 8.380 nan 0.000 0.443 135 T N -3.051 111.509 114.554 0.009 0.000 3.085 135 T HA 0.326 4.676 4.350 -0.000 0.000 0.264 135 T C 0.942 175.638 174.700 -0.008 0.000 1.019 135 T CA -0.302 61.797 62.100 -0.002 0.000 0.910 135 T CB -0.041 68.822 68.868 -0.008 0.000 1.059 135 T HN 0.370 nan 8.240 nan 0.000 0.542 136 G N 1.811 110.609 108.800 -0.002 0.000 2.829 136 G HA2 0.529 4.488 3.960 -0.000 0.000 0.173 136 G HA3 0.529 4.488 3.960 -0.000 0.000 0.173 136 G C -0.325 174.571 174.900 -0.006 0.000 1.476 136 G CA -0.921 44.176 45.100 -0.005 0.000 1.072 136 G HN 0.461 nan 8.290 nan 0.000 0.577 137 L N 0.707 121.930 121.223 -0.000 0.000 2.499 137 L HA 0.342 4.682 4.340 -0.000 0.000 0.273 137 L C 0.318 177.185 176.870 -0.005 0.000 1.195 137 L CA 0.312 55.148 54.840 -0.006 0.000 0.882 137 L CB 0.548 42.614 42.059 0.012 0.000 1.133 137 L HN 0.263 nan 8.230 nan 0.000 0.483 138 T N 6.810 121.343 114.554 -0.035 0.000 2.743 138 T HA 0.389 4.739 4.350 -0.000 0.000 0.293 138 T C -0.520 174.166 174.700 -0.024 0.000 0.945 138 T CA -0.156 61.924 62.100 -0.034 0.000 1.030 138 T CB 0.535 69.360 68.868 -0.072 0.000 0.912 138 T HN 0.480 nan 8.240 nan 0.000 0.483 139 L N 5.595 126.826 121.223 0.014 0.000 2.276 139 L HA 0.462 4.802 4.340 -0.000 0.000 0.286 139 L C -0.595 176.301 176.870 0.043 0.000 1.024 139 L CA -0.447 54.414 54.840 0.036 0.000 0.826 139 L CB 0.541 42.630 42.059 0.050 0.000 1.211 139 L HN 0.446 nan 8.230 nan 0.000 0.422 140 N N 6.909 125.642 118.700 0.054 0.000 2.425 140 N HA 0.402 5.142 4.740 -0.000 0.000 0.268 140 N C -0.986 174.568 175.510 0.074 0.000 0.991 140 N CA -0.419 52.675 53.050 0.073 0.000 0.931 140 N CB 2.101 40.644 38.487 0.093 0.000 1.130 140 N HN 0.422 nan 8.380 nan 0.000 0.493 141 I N 1.529 122.145 120.570 0.076 0.000 2.362 141 I HA 0.306 4.476 4.170 -0.000 0.000 0.289 141 I C 0.516 176.678 176.117 0.076 0.000 0.994 141 I CA -1.166 60.160 61.300 0.043 0.000 1.158 141 I CB 0.917 38.933 38.000 0.026 0.000 1.315 141 I HN 0.364 nan 8.210 nan 0.000 0.451 142 A N 5.632 128.478 122.820 0.044 0.000 2.409 142 A HA 0.744 5.064 4.320 -0.000 0.000 0.262 142 A C 0.095 177.732 177.584 0.088 0.000 1.113 142 A CA -0.293 51.813 52.037 0.115 0.000 0.790 142 A CB 0.364 19.474 19.000 0.183 0.000 1.046 142 A HN 0.890 nan 8.150 nan 0.000 0.496 143 A N 3.209 126.145 122.820 0.194 0.000 2.385 143 A HA 0.594 4.914 4.320 -0.000 0.000 0.290 143 A C 0.203 177.910 177.584 0.205 0.000 1.094 143 A CA -0.452 51.728 52.037 0.239 0.000 0.729 143 A CB 0.194 19.512 19.000 0.530 0.000 1.194 143 A HN 1.704 nan 8.150 nan 0.000 0.442 144 N N 0.080 118.856 118.700 0.127 0.000 2.725 144 N HA -0.236 4.504 4.740 -0.000 0.000 0.251 144 N C -0.846 174.576 175.510 -0.147 0.000 1.031 144 N CA 1.334 54.381 53.050 -0.005 0.000 0.720 144 N CB -1.684 36.786 38.487 -0.029 0.000 0.930 144 N HN 0.887 nan 8.380 nan 0.000 0.543 145 Y N -0.359 119.912 120.300 -0.048 0.000 2.361 145 Y HA 0.668 5.218 4.550 -0.000 0.000 0.332 145 Y C 0.671 176.709 175.900 0.230 0.000 1.101 145 Y CA 0.083 58.202 58.100 0.031 0.000 1.137 145 Y CB 1.524 40.145 38.460 0.268 0.000 1.207 145 Y HN 0.182 nan 8.280 nan 0.000 0.463 146 G N 2.007 110.431 108.800 -0.627 0.000 2.682 146 G HA2 0.414 4.374 3.960 -0.000 0.000 0.300 146 G HA3 0.414 4.374 3.960 -0.000 0.000 0.300 146 G C 0.319 174.950 174.900 -0.449 0.000 1.391 146 G CA -0.383 44.573 45.100 -0.240 0.000 0.990 146 G HN 1.026 nan 8.290 nan 0.000 0.501 147 G N 0.573 109.341 108.800 -0.054 0.000 2.422 147 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.218 147 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.218 147 G C 1.626 176.548 174.900 0.036 0.000 1.146 147 G CA 0.620 45.757 45.100 0.062 0.000 0.769 147 G HN 0.585 nan 8.290 nan 0.000 0.547 148 R N -1.081 119.448 120.500 0.049 0.000 2.075 148 R HA -0.069 4.271 4.340 -0.000 0.000 0.232 148 R C 2.273 178.582 176.300 0.014 0.000 1.126 148 R CA 1.234 57.358 56.100 0.041 0.000 0.963 148 R CB -0.411 29.924 30.300 0.059 0.000 0.858 148 R HN 0.580 nan 8.270 nan 0.000 0.435 149 W N 2.619 123.840 121.300 -0.132 0.000 2.363 149 W HA -0.204 4.457 4.660 0.000 0.000 0.296 149 W C 1.702 178.139 176.519 -0.136 0.000 1.212 149 W CA 1.610 58.874 57.345 -0.134 0.000 1.260 149 W CB -0.292 29.070 29.460 -0.164 0.000 1.131 149 W HN 0.022 nan 8.180 nan 0.000 0.530 150 D N 0.653 120.870 120.400 -0.305 0.000 2.097 150 D HA -0.244 4.396 4.640 -0.000 0.000 0.195 150 D C 2.060 178.096 176.300 -0.441 0.000 0.989 150 D CA 2.399 56.095 54.000 -0.508 0.000 0.827 150 D CB -0.598 40.203 40.800 0.002 0.000 0.966 150 D HN 0.337 nan 8.370 nan 0.000 0.456 151 I N -0.085 120.334 120.570 -0.251 0.000 2.179 151 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 151 I C 2.603 178.544 176.117 -0.294 0.000 1.088 151 I CA 0.554 61.707 61.300 -0.246 0.000 1.357 151 I CB -0.150 37.788 38.000 -0.104 0.000 1.051 151 I HN -0.052 nan 8.210 nan 0.000 0.409 152 V N 1.378 121.117 119.914 -0.292 0.000 2.392 152 V HA -0.313 3.807 4.120 -0.000 0.000 0.249 152 V C 2.535 178.416 176.094 -0.356 0.000 1.059 152 V CA 2.316 64.451 62.300 -0.275 0.000 1.051 152 V CB -0.885 30.815 31.823 -0.205 0.000 0.658 152 V HN 0.607 nan 8.190 nan 0.000 0.455 153 Q N 1.175 120.630 119.800 -0.575 0.000 2.119 153 Q HA -0.037 4.303 4.340 -0.000 0.000 0.201 153 Q C 2.139 177.948 176.000 -0.318 0.000 0.972 153 Q CA 2.201 57.703 55.803 -0.502 0.000 0.847 153 Q CB -1.245 27.024 28.738 -0.782 0.000 0.903 153 Q HN 0.423 nan 8.270 nan 0.000 0.433 154 G N 0.751 109.360 108.800 -0.318 0.000 2.402 154 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 154 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 154 G C 1.474 176.224 174.900 -0.250 0.000 1.162 154 G CA 0.938 45.904 45.100 -0.223 0.000 0.777 154 G HN 0.262 nan 8.290 nan 0.000 0.539 155 V N 0.668 120.431 119.914 -0.252 0.000 2.343 155 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 155 V C 2.915 178.897 176.094 -0.186 0.000 1.051 155 V CA 2.002 64.174 62.300 -0.214 0.000 1.036 155 V CB -0.505 31.212 31.823 -0.177 0.000 0.654 155 V HN 0.303 nan 8.190 nan 0.000 0.451 156 R N -0.302 120.094 120.500 -0.174 0.000 2.103 156 R HA -0.241 4.099 4.340 -0.000 0.000 0.242 156 R C 2.443 178.661 176.300 -0.137 0.000 1.142 156 R CA 1.950 57.969 56.100 -0.135 0.000 0.960 156 R CB -0.382 29.844 30.300 -0.124 0.000 0.858 156 R HN 0.618 nan 8.270 nan 0.000 0.439 157 Q N 0.298 120.003 119.800 -0.158 0.000 2.096 157 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 157 Q C 2.201 178.056 176.000 -0.242 0.000 0.982 157 Q CA 1.326 57.033 55.803 -0.160 0.000 0.850 157 Q CB -0.099 28.579 28.738 -0.100 0.000 0.901 157 Q HN 0.374 nan 8.270 nan 0.000 0.422 158 L N -0.186 120.846 121.223 -0.318 0.000 2.109 158 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 158 L C 2.451 179.216 176.870 -0.176 0.000 1.086 158 L CA 0.695 55.358 54.840 -0.297 0.000 0.760 158 L CB -0.544 41.329 42.059 -0.309 0.000 0.910 158 L HN 0.202 nan 8.230 nan 0.000 0.437 159 A N -0.285 122.448 122.820 -0.145 0.000 1.972 159 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 159 A C 2.184 179.718 177.584 -0.084 0.000 1.169 159 A CA 1.221 53.197 52.037 -0.101 0.000 0.635 159 A CB -0.250 18.698 19.000 -0.087 0.000 0.810 159 A HN 0.327 nan 8.150 nan 0.000 0.446 160 E N 0.474 120.621 120.200 -0.089 0.000 2.077 160 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 160 E C 1.850 178.412 176.600 -0.062 0.000 0.989 160 E CA 1.348 57.709 56.400 -0.066 0.000 0.800 160 E CB -0.290 29.373 29.700 -0.061 0.000 0.746 160 E HN 0.694 nan 8.360 nan 0.000 0.452 161 K N 0.404 120.756 120.400 -0.081 0.000 2.155 161 K HA -0.017 4.303 4.320 -0.000 0.000 0.203 161 K C 2.228 178.793 176.600 -0.059 0.000 1.052 161 K CA 0.590 56.836 56.287 -0.068 0.000 0.948 161 K CB 0.068 32.517 32.500 -0.086 0.000 0.728 161 K HN -0.076 nan 8.250 nan 0.000 0.448 162 V N 1.583 121.458 119.914 -0.066 0.000 2.307 162 V HA -0.246 3.874 4.120 -0.000 0.000 0.245 162 V C 2.466 178.535 176.094 -0.041 0.000 1.045 162 V CA 1.682 63.950 62.300 -0.052 0.000 1.024 162 V CB -0.350 31.440 31.823 -0.056 0.000 0.651 162 V HN 0.372 nan 8.190 nan 0.000 0.449 163 Q N -0.498 119.277 119.800 -0.042 0.000 2.170 163 Q HA -0.256 4.084 4.340 -0.000 0.000 0.203 163 Q C 2.232 178.215 176.000 -0.028 0.000 0.976 163 Q CA 1.663 57.447 55.803 -0.033 0.000 0.858 163 Q CB -0.039 28.680 28.738 -0.033 0.000 0.907 163 Q HN 0.680 nan 8.270 nan 0.000 0.433 164 Q N -1.353 118.430 119.800 -0.030 0.000 2.297 164 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 164 Q C 0.943 176.930 176.000 -0.022 0.000 0.962 164 Q CA 0.701 56.490 55.803 -0.024 0.000 0.879 164 Q CB 0.388 29.111 28.738 -0.025 0.000 0.947 164 Q HN 0.645 nan 8.270 nan 0.000 0.462 165 G N 0.756 109.541 108.800 -0.025 0.000 2.157 165 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.239 165 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.239 165 G C 0.338 175.225 174.900 -0.021 0.000 0.982 165 G CA 0.365 45.452 45.100 -0.021 0.000 0.650 165 G HN 0.374 nan 8.290 nan 0.000 0.527 166 N N -0.630 118.055 118.700 -0.024 0.000 2.336 166 N HA 0.454 5.194 4.740 -0.000 0.000 0.189 166 N C -0.021 175.472 175.510 -0.027 0.000 1.113 166 N CA 0.574 53.611 53.050 -0.023 0.000 0.858 166 N CB 0.527 39.001 38.487 -0.021 0.000 0.970 166 N HN 0.550 nan 8.380 nan 0.000 0.471 167 L N 0.082 121.285 121.223 -0.033 0.000 2.526 167 L HA 0.365 4.705 4.340 -0.000 0.000 0.263 167 L C -1.706 175.143 176.870 -0.036 0.000 0.943 167 L CA -0.686 54.132 54.840 -0.038 0.000 0.859 167 L CB 1.641 43.666 42.059 -0.057 0.000 1.313 167 L HN -0.162 nan 8.230 nan 0.000 0.406 168 Q N 5.120 124.903 119.800 -0.029 0.000 2.261 168 Q HA 0.378 4.718 4.340 -0.000 0.000 0.252 168 Q C -1.935 174.048 176.000 -0.029 0.000 0.915 168 Q CA -2.074 53.714 55.803 -0.025 0.000 0.915 168 Q CB 1.519 30.247 28.738 -0.017 0.000 1.204 168 Q HN 0.450 nan 8.270 nan 0.000 0.421 169 P HA -0.209 nan 4.420 nan 0.000 0.216 169 P C 0.302 177.588 177.300 -0.022 0.000 1.154 169 P CA 1.671 64.754 63.100 -0.029 0.000 0.865 169 P CB 0.211 31.897 31.700 -0.025 0.000 0.789 170 D N -1.637 118.754 120.400 -0.015 0.000 2.324 170 D HA -0.096 4.544 4.640 -0.000 0.000 0.235 170 D C 1.259 177.555 176.300 -0.006 0.000 1.095 170 D CA 0.498 54.493 54.000 -0.008 0.000 0.871 170 D CB -0.734 40.063 40.800 -0.005 0.000 0.906 170 D HN 0.249 nan 8.370 nan 0.000 0.522 171 Q N -0.272 119.521 119.800 -0.012 0.000 2.247 171 Q HA 0.279 4.619 4.340 -0.000 0.000 0.211 171 Q C 0.225 176.219 176.000 -0.010 0.000 0.861 171 Q CA -0.219 55.579 55.803 -0.008 0.000 0.949 171 Q CB 1.054 29.784 28.738 -0.012 0.000 1.115 171 Q HN 0.410 nan 8.270 nan 0.000 0.507 172 I N 3.360 123.919 120.570 -0.018 0.000 2.452 172 I HA 0.013 4.183 4.170 -0.000 0.000 0.287 172 I C -0.203 175.917 176.117 0.005 0.000 1.079 172 I CA -0.115 61.171 61.300 -0.024 0.000 1.387 172 I CB 0.246 38.220 38.000 -0.044 0.000 1.404 172 I HN 0.132 nan 8.210 nan 0.000 0.522 173 D N 3.764 124.177 120.400 0.022 0.000 2.614 173 D HA 0.210 4.850 4.640 -0.000 0.000 0.264 173 D C 0.435 176.803 176.300 0.114 0.000 1.092 173 D CA -0.728 53.309 54.000 0.061 0.000 1.071 173 D CB 0.665 41.498 40.800 0.055 0.000 1.443 173 D HN 0.382 nan 8.370 nan 0.000 0.528 174 E N -0.603 119.704 120.200 0.179 0.000 2.070 174 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 174 E C 1.298 178.085 176.600 0.311 0.000 1.004 174 E CA 1.574 58.179 56.400 0.342 0.000 0.805 174 E CB 0.043 29.908 29.700 0.275 0.000 0.744 174 E HN 0.555 nan 8.360 nan 0.000 0.451 175 E N 0.924 121.237 120.200 0.188 0.000 2.118 175 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 175 E C 1.896 178.561 176.600 0.108 0.000 0.992 175 E CA 1.237 57.727 56.400 0.150 0.000 0.804 175 E CB -0.131 29.627 29.700 0.097 0.000 0.741 175 E HN 0.231 nan 8.360 nan 0.000 0.458 176 M N -0.737 118.908 119.600 0.075 0.000 2.156 176 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 176 M C 1.881 178.196 176.300 0.025 0.000 1.067 176 M CA 1.079 56.406 55.300 0.045 0.000 1.131 176 M CB -0.042 32.562 32.600 0.006 0.000 1.368 176 M HN 0.336 nan 8.290 nan 0.000 0.416 177 L N 0.967 122.153 121.223 -0.062 0.000 2.093 177 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 177 L C 1.803 178.460 176.870 -0.354 0.000 1.085 177 L CA 1.909 56.586 54.840 -0.271 0.000 0.755 177 L CB -1.142 40.622 42.059 -0.492 0.000 0.904 177 L HN 0.385 nan 8.230 nan 0.000 0.435 178 N N -0.872 117.754 118.700 -0.123 0.000 2.205 178 N HA -0.221 4.519 4.740 -0.000 0.000 0.186 178 N C 1.707 177.183 175.510 -0.057 0.000 1.015 178 N CA 1.128 54.209 53.050 0.053 0.000 0.862 178 N CB -0.062 38.672 38.487 0.412 0.000 0.986 178 N HN 0.405 nan 8.380 nan 0.000 0.429 179 Q N -0.924 118.802 119.800 -0.123 0.000 2.472 179 Q HA -0.043 4.297 4.340 -0.000 0.000 0.208 179 Q C 0.310 175.741 176.000 -0.949 0.000 0.958 179 Q CA 0.845 56.388 55.803 -0.433 0.000 0.932 179 Q CB 0.069 28.641 28.738 -0.277 0.000 1.007 179 Q HN 0.665 nan 8.270 nan 0.000 0.508 180 H N -1.575 117.235 119.070 -0.434 0.000 2.662 180 H HA 0.170 4.726 4.556 -0.000 0.000 0.268 180 H C 0.069 175.246 175.328 -0.253 0.000 1.152 180 H CA -0.313 55.522 56.048 -0.355 0.000 1.072 180 H CB 0.639 30.228 29.762 -0.289 0.000 1.660 180 H HN -0.051 nan 8.280 nan 0.000 0.584 181 V N -2.529 117.300 119.914 -0.142 0.000 2.850 181 V HA 0.373 4.493 4.120 -0.000 0.000 0.315 181 V C 0.671 176.852 176.094 0.144 0.000 1.064 181 V CA -1.325 60.927 62.300 -0.081 0.000 0.979 181 V CB 1.350 33.034 31.823 -0.230 0.000 1.039 181 V HN 0.142 nan 8.190 nan 0.000 0.452 182 C N 4.592 123.982 119.300 0.150 0.000 2.597 182 C HA 0.245 4.705 4.460 -0.000 0.000 0.412 182 C C 1.583 176.662 174.990 0.147 0.000 1.348 182 C CA 0.615 59.748 59.018 0.191 0.000 1.769 182 C CB -0.925 26.991 27.740 0.293 0.000 2.641 182 C HN 1.105 nan 8.230 nan 0.000 0.612 183 M N 1.037 120.666 119.600 0.049 0.000 2.899 183 M HA -0.196 4.284 4.480 -0.000 0.000 0.195 183 M C 1.247 177.535 176.300 -0.021 0.000 0.603 183 M CA 1.263 56.568 55.300 0.007 0.000 0.712 183 M CB -1.973 30.705 32.600 0.130 0.000 2.569 183 M HN 1.029 nan 8.290 nan 0.000 0.406 184 H N 0.944 120.048 119.070 0.057 0.000 2.518 184 H HA -0.044 4.511 4.556 -0.000 0.000 0.289 184 H C 1.636 176.989 175.328 0.041 0.000 1.051 184 H CA 1.529 57.608 56.048 0.051 0.000 1.280 184 H CB -0.354 29.407 29.762 -0.000 0.000 1.380 184 H HN 0.782 nan 8.280 nan 0.000 0.566 185 E N 1.723 121.698 120.200 -0.376 0.000 2.502 185 E HA 0.050 4.400 4.350 -0.000 0.000 0.194 185 E C 0.509 177.075 176.600 -0.056 0.000 1.062 185 E CA -0.085 56.216 56.400 -0.166 0.000 0.867 185 E CB -0.074 29.489 29.700 -0.227 0.000 0.888 185 E HN 0.489 nan 8.360 nan 0.000 0.510 186 L N 0.497 121.705 121.223 -0.025 0.000 2.335 186 L HA 0.613 4.953 4.340 -0.000 0.000 0.268 186 L C 0.496 177.410 176.870 0.073 0.000 1.016 186 L CA -1.169 53.673 54.840 0.003 0.000 0.805 186 L CB 1.005 43.042 42.059 -0.036 0.000 1.311 186 L HN -0.098 nan 8.230 nan 0.000 0.456 187 A N 0.576 123.437 122.820 0.068 0.000 2.520 187 A HA 0.344 4.664 4.320 -0.000 0.000 0.235 187 A C -2.322 175.400 177.584 0.231 0.000 1.065 187 A CA -0.679 51.429 52.037 0.119 0.000 0.764 187 A CB -0.812 18.243 19.000 0.091 0.000 1.002 187 A HN 0.398 nan 8.150 nan 0.000 0.502 188 P HA 0.163 nan 4.420 nan 0.000 0.269 188 P C -0.502 176.834 177.300 0.060 0.000 1.209 188 P CA -0.194 62.980 63.100 0.123 0.000 0.776 188 P CB 0.461 32.222 31.700 0.102 0.000 0.876 189 V N 3.974 123.803 119.914 -0.142 0.000 2.493 189 V HA -0.051 4.069 4.120 -0.000 0.000 0.292 189 V C 1.174 177.190 176.094 -0.130 0.000 1.016 189 V CA 1.093 63.166 62.300 -0.378 0.000 1.097 189 V CB 0.040 31.579 31.823 -0.472 0.000 0.947 189 V HN 0.608 nan 8.190 nan 0.000 0.479 190 D N 3.150 123.483 120.400 -0.112 0.000 2.338 190 D HA 0.161 4.801 4.640 -0.000 0.000 0.208 190 D C 0.128 176.383 176.300 -0.076 0.000 0.997 190 D CA 0.588 54.544 54.000 -0.074 0.000 0.880 190 D CB 0.942 41.554 40.800 -0.314 0.000 0.980 190 D HN 0.363 nan 8.370 nan 0.000 0.509 191 L N 0.700 121.834 121.223 -0.149 0.000 2.493 191 L HA 0.347 4.687 4.340 -0.000 0.000 0.265 191 L C -1.654 175.175 176.870 -0.068 0.000 0.954 191 L CA -0.698 54.095 54.840 -0.078 0.000 0.844 191 L CB 2.337 44.292 42.059 -0.173 0.000 1.302 191 L HN -0.356 nan 8.230 nan 0.000 0.405 192 V N 6.213 126.094 119.914 -0.055 0.000 2.417 192 V HA 0.544 4.663 4.120 -0.000 0.000 0.291 192 V C 0.000 176.037 176.094 -0.096 0.000 1.024 192 V CA -0.364 61.898 62.300 -0.063 0.000 0.861 192 V CB 1.574 33.355 31.823 -0.070 0.000 0.985 192 V HN 0.625 nan 8.190 nan 0.000 0.436 193 I N 5.040 125.556 120.570 -0.091 0.000 2.404 193 I HA 0.590 4.760 4.170 -0.000 0.000 0.293 193 I C 0.029 176.068 176.117 -0.130 0.000 0.992 193 I CA -0.563 60.682 61.300 -0.090 0.000 1.149 193 I CB 1.720 39.631 38.000 -0.147 0.000 1.315 193 I HN 0.552 nan 8.210 nan 0.000 0.446 194 R N 4.526 124.966 120.500 -0.099 0.000 2.439 194 R HA 0.500 4.840 4.340 -0.000 0.000 0.310 194 R C -0.411 175.932 176.300 0.072 0.000 0.955 194 R CA -0.387 55.712 56.100 -0.001 0.000 0.853 194 R CB 1.544 31.950 30.300 0.176 0.000 1.171 194 R HN 0.808 nan 8.270 nan 0.000 0.449 195 T N 0.283 114.843 114.554 0.009 0.000 2.897 195 T HA 0.565 4.915 4.350 -0.000 0.000 0.278 195 T C 1.036 175.809 174.700 0.121 0.000 0.981 195 T CA 0.192 62.353 62.100 0.103 0.000 0.973 195 T CB 1.614 70.567 68.868 0.142 0.000 1.092 195 T HN 0.819 nan 8.240 nan 0.000 0.543 196 G N -0.805 108.090 108.800 0.158 0.000 2.195 196 G HA2 0.148 4.108 3.960 -0.000 0.000 0.246 196 G HA3 0.148 4.108 3.960 -0.000 0.000 0.246 196 G C 1.231 176.187 174.900 0.093 0.000 0.984 196 G CA 0.604 45.784 45.100 0.132 0.000 0.633 196 G HN 2.362 nan 8.290 nan 0.000 0.525 197 G N -1.127 107.739 108.800 0.112 0.000 2.241 197 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.244 197 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.244 197 G C 0.156 175.024 174.900 -0.053 0.000 0.998 197 G CA 0.963 46.101 45.100 0.063 0.000 0.621 197 G HN 0.968 nan 8.290 nan 0.000 0.519 198 E N 0.541 120.708 120.200 -0.055 0.000 2.343 198 E HA 0.422 4.772 4.350 -0.000 0.000 0.269 198 E C -0.114 176.433 176.600 -0.089 0.000 1.047 198 E CA -0.231 56.065 56.400 -0.173 0.000 0.874 198 E CB 0.328 29.901 29.700 -0.211 0.000 1.033 198 E HN 0.656 nan 8.360 nan 0.000 0.409 199 H N 2.273 121.084 119.070 -0.432 0.000 2.351 199 H HA 0.361 4.917 4.556 -0.000 0.000 0.232 199 H C -0.101 174.892 175.328 -0.557 0.000 1.452 199 H CA -0.312 55.160 56.048 -0.960 0.000 1.236 199 H CB 0.504 29.704 29.762 -0.937 0.000 1.579 199 H HN 0.016 nan 8.280 nan 0.000 0.535 200 R N 0.465 120.888 120.500 -0.129 0.000 2.739 200 R HA 0.315 4.655 4.340 -0.000 0.000 0.271 200 R C 0.252 176.611 176.300 0.099 0.000 1.010 200 R CA -0.757 55.334 56.100 -0.015 0.000 0.897 200 R CB 1.923 32.193 30.300 -0.050 0.000 1.236 200 R HN 0.214 nan 8.270 nan 0.000 0.466 201 I N 0.496 121.131 120.570 0.109 0.000 2.716 201 I HA -0.095 4.075 4.170 -0.000 0.000 0.259 201 I C 0.127 176.302 176.117 0.098 0.000 1.172 201 I CA 0.542 61.915 61.300 0.122 0.000 1.478 201 I CB 0.133 38.189 38.000 0.094 0.000 1.104 201 I HN 0.638 nan 8.210 nan 0.000 0.439 202 S N 2.188 117.947 115.700 0.097 0.000 3.614 202 S HA -0.248 4.222 4.470 -0.000 0.000 0.360 202 S C 0.608 175.324 174.600 0.193 0.000 1.023 202 S CA 0.904 59.208 58.200 0.173 0.000 1.114 202 S CB -1.707 61.657 63.200 0.273 0.000 0.907 202 S HN 0.744 nan 8.310 nan 0.000 0.470 203 N N -1.057 117.729 118.700 0.143 0.000 2.735 203 N HA -0.194 4.546 4.740 -0.000 0.000 0.248 203 N C -0.122 175.502 175.510 0.190 0.000 1.083 203 N CA 1.269 54.408 53.050 0.149 0.000 0.703 203 N CB -1.320 37.260 38.487 0.155 0.000 1.005 203 N HN 0.575 nan 8.380 nan 0.000 0.550 204 F N 0.598 120.472 119.950 -0.126 0.000 2.173 204 F HA 0.489 5.016 4.527 -0.000 0.000 0.219 204 F C 0.817 176.696 175.800 0.133 0.000 0.794 204 F CA -0.685 57.162 58.000 -0.255 0.000 1.131 204 F CB -0.425 38.188 39.000 -0.645 0.000 2.087 204 F HN 0.011 nan 8.300 nan 0.000 0.628 205 L N 2.156 122.993 121.223 -0.642 0.000 2.525 205 L HA -0.018 4.322 4.340 -0.000 0.000 0.278 205 L C 0.498 177.284 176.870 -0.140 0.000 1.218 205 L CA 0.210 54.825 54.840 -0.376 0.000 0.878 205 L CB -0.034 41.588 42.059 -0.728 0.000 1.127 205 L HN 0.595 nan 8.230 nan 0.000 0.492 206 L N 2.142 123.370 121.223 0.008 0.000 2.738 206 L HA 0.033 4.373 4.340 -0.000 0.000 0.175 206 L C 1.850 178.743 176.870 0.038 0.000 1.125 206 L CA 0.076 54.929 54.840 0.021 0.000 0.857 206 L CB -0.522 41.580 42.059 0.071 0.000 1.300 206 L HN 0.763 nan 8.230 nan 0.000 0.499 207 W N 2.219 123.487 121.300 -0.053 0.000 2.318 207 W HA -0.254 4.406 4.660 -0.000 0.000 0.313 207 W C 1.917 178.397 176.519 -0.066 0.000 1.221 207 W CA 2.067 59.382 57.345 -0.051 0.000 1.266 207 W CB -0.055 29.393 29.460 -0.020 0.000 1.150 207 W HN 0.277 nan 8.180 nan 0.000 0.496 208 Q N 0.450 120.344 119.800 0.157 0.000 2.364 208 Q HA -0.110 4.230 4.340 -0.000 0.000 0.207 208 Q C 1.817 177.751 176.000 -0.110 0.000 0.970 208 Q CA 1.781 57.606 55.803 0.037 0.000 0.888 208 Q CB -0.571 28.174 28.738 0.011 0.000 0.951 208 Q HN 0.631 nan 8.270 nan 0.000 0.469 209 I N -4.343 116.133 120.570 -0.156 0.000 3.891 209 I HA 0.432 4.602 4.170 -0.000 0.000 0.331 209 I C 1.393 177.381 176.117 -0.216 0.000 1.406 209 I CA -0.117 61.081 61.300 -0.169 0.000 1.139 209 I CB 0.069 37.970 38.000 -0.164 0.000 1.056 209 I HN -0.068 nan 8.210 nan 0.000 0.399 210 A N 1.400 124.016 122.820 -0.340 0.000 1.958 210 A HA -0.199 4.121 4.320 -0.000 0.000 0.221 210 A C 1.535 178.669 177.584 -0.750 0.000 1.178 210 A CA 1.848 53.515 52.037 -0.618 0.000 0.642 210 A CB -0.808 17.654 19.000 -0.898 0.000 0.816 210 A HN 0.687 nan 8.150 nan 0.000 0.453 211 Y N -1.542 118.700 120.300 -0.096 0.000 2.612 211 Y HA 0.575 5.125 4.550 -0.000 0.000 0.250 211 Y C 1.097 176.992 175.900 -0.007 0.000 1.175 211 Y CA -0.651 57.420 58.100 -0.050 0.000 1.205 211 Y CB -0.276 38.161 38.460 -0.037 0.000 1.201 211 Y HN 0.319 nan 8.280 nan 0.000 0.532 212 A N 0.590 123.445 122.820 0.058 0.000 2.371 212 A HA 0.324 4.644 4.320 -0.000 0.000 0.257 212 A C 0.061 177.693 177.584 0.080 0.000 1.089 212 A CA -0.375 51.705 52.037 0.070 0.000 0.794 212 A CB 0.248 19.235 19.000 -0.022 0.000 1.029 212 A HN 0.282 nan 8.150 nan 0.000 0.488 213 E N 0.963 121.262 120.200 0.165 0.000 2.338 213 E HA 0.425 4.775 4.350 -0.000 0.000 0.272 213 E C -1.056 175.581 176.600 0.061 0.000 1.029 213 E CA 0.172 56.666 56.400 0.157 0.000 0.872 213 E CB 0.303 30.216 29.700 0.356 0.000 1.015 213 E HN 0.458 nan 8.360 nan 0.000 0.417 214 L N 5.052 126.266 121.223 -0.015 0.000 2.307 214 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 214 L C -0.972 175.749 176.870 -0.249 0.000 1.023 214 L CA -1.111 53.614 54.840 -0.193 0.000 0.810 214 L CB 0.995 42.935 42.059 -0.199 0.000 1.231 214 L HN 0.627 nan 8.230 nan 0.000 0.423 215 Y N 3.607 123.572 120.300 -0.559 0.000 2.331 215 Y HA 0.538 5.087 4.550 -0.000 0.000 0.326 215 Y C -1.354 174.222 175.900 -0.541 0.000 1.020 215 Y CA -0.743 57.127 58.100 -0.383 0.000 1.136 215 Y CB 1.218 39.607 38.460 -0.119 0.000 1.157 215 Y HN 0.296 nan 8.280 nan 0.000 0.444 216 F N 3.430 123.171 119.950 -0.348 0.000 2.443 216 F HA 0.650 5.177 4.527 -0.000 0.000 0.335 216 F C 0.291 175.916 175.800 -0.291 0.000 1.104 216 F CA -0.702 57.150 58.000 -0.246 0.000 1.013 216 F CB 2.234 41.007 39.000 -0.377 0.000 1.136 216 F HN 0.367 nan 8.300 nan 0.000 0.470 217 T N 0.947 115.568 114.554 0.112 0.000 2.912 217 T HA 0.269 4.619 4.350 -0.000 0.000 0.299 217 T C 0.153 174.965 174.700 0.186 0.000 1.052 217 T CA -0.683 61.489 62.100 0.120 0.000 0.996 217 T CB 1.114 70.126 68.868 0.239 0.000 1.070 217 T HN 0.535 nan 8.240 nan 0.000 0.465 218 D N 1.913 122.409 120.400 0.160 0.000 2.347 218 D HA 0.058 4.698 4.640 -0.000 0.000 0.215 218 D C 1.012 177.409 176.300 0.162 0.000 0.976 218 D CA 0.470 54.557 54.000 0.146 0.000 0.884 218 D CB -0.014 40.852 40.800 0.109 0.000 0.915 218 D HN 0.357 nan 8.370 nan 0.000 0.526 219 V N 2.059 122.088 119.914 0.191 0.000 2.720 219 V HA -0.110 4.010 4.120 -0.000 0.000 0.307 219 V C 0.925 177.156 176.094 0.229 0.000 1.071 219 V CA 0.141 62.566 62.300 0.209 0.000 1.199 219 V CB 0.352 32.321 31.823 0.244 0.000 0.900 219 V HN 0.037 nan 8.190 nan 0.000 0.494 220 L N 4.735 126.088 121.223 0.217 0.000 2.395 220 L HA 0.162 4.502 4.340 -0.000 0.000 0.269 220 L C 1.399 178.375 176.870 0.178 0.000 1.133 220 L CA -0.244 54.734 54.840 0.229 0.000 0.812 220 L CB 0.623 42.862 42.059 0.301 0.000 1.125 220 L HN 0.849 nan 8.230 nan 0.000 0.452 221 W N 3.516 124.815 121.300 -0.001 0.000 2.304 221 W HA -0.167 4.493 4.660 -0.000 0.000 0.315 221 W C -0.914 175.521 176.519 -0.141 0.000 1.233 221 W CA 1.609 58.916 57.345 -0.065 0.000 1.261 221 W CB -0.871 28.531 29.460 -0.096 0.000 1.150 221 W HN 0.486 nan 8.180 nan 0.000 0.494 222 P HA -0.134 nan 4.420 nan 0.000 0.219 222 P C 0.864 177.758 177.300 -0.677 0.000 1.146 222 P CA 2.008 64.555 63.100 -0.921 0.000 0.808 222 P CB -0.273 30.306 31.700 -1.869 0.000 0.779 223 D N -2.126 118.032 120.400 -0.403 0.000 2.348 223 D HA 0.006 4.646 4.640 -0.000 0.000 0.211 223 D C 0.335 176.533 176.300 -0.169 0.000 0.998 223 D CA 0.023 53.927 54.000 -0.160 0.000 0.873 223 D CB -0.421 40.411 40.800 0.053 0.000 0.925 223 D HN 0.151 nan 8.370 nan 0.000 0.524 224 F N 3.268 122.977 119.950 -0.401 0.000 2.519 224 F HA 0.067 4.594 4.527 -0.000 0.000 0.375 224 F C 0.559 176.117 175.800 -0.403 0.000 1.084 224 F CA -0.494 57.282 58.000 -0.374 0.000 1.147 224 F CB 0.215 38.925 39.000 -0.484 0.000 1.088 224 F HN -0.139 nan 8.300 nan 0.000 0.555 225 D N 2.782 122.769 120.400 -0.688 0.000 2.712 225 D HA 0.207 4.847 4.640 -0.000 0.000 0.252 225 D C 0.673 176.609 176.300 -0.606 0.000 1.123 225 D CA -0.462 53.238 54.000 -0.500 0.000 1.109 225 D CB 0.309 40.932 40.800 -0.296 0.000 1.313 225 D HN 0.359 nan 8.370 nan 0.000 0.629 226 E N -0.685 119.256 120.200 -0.432 0.000 2.118 226 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 226 E C 1.834 178.117 176.600 -0.529 0.000 0.992 226 E CA 1.629 57.664 56.400 -0.607 0.000 0.804 226 E CB -0.158 29.424 29.700 -0.196 0.000 0.741 226 E HN 0.587 nan 8.360 nan 0.000 0.458 227 Q N 0.535 120.147 119.800 -0.314 0.000 2.124 227 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 227 Q C 1.168 177.019 176.000 -0.248 0.000 0.977 227 Q CA 1.570 57.250 55.803 -0.204 0.000 0.850 227 Q CB 0.122 28.783 28.738 -0.127 0.000 0.901 227 Q HN 0.225 nan 8.270 nan 0.000 0.429 228 D N -0.214 119.934 120.400 -0.421 0.000 2.117 228 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 228 D C 1.575 177.624 176.300 -0.419 0.000 0.982 228 D CA 0.716 54.444 54.000 -0.452 0.000 0.828 228 D CB -0.237 40.074 40.800 -0.815 0.000 0.967 228 D HN 0.236 nan 8.370 nan 0.000 0.464 229 F N 1.995 121.422 119.950 -0.872 0.000 2.113 229 F HA -0.103 4.424 4.527 -0.000 0.000 0.297 229 F C 2.380 178.019 175.800 -0.269 0.000 1.103 229 F CA 1.173 58.897 58.000 -0.460 0.000 1.248 229 F CB -0.433 38.114 39.000 -0.756 0.000 0.999 229 F HN -0.060 nan 8.300 nan 0.000 0.475 230 E N -0.466 119.671 120.200 -0.105 0.000 2.085 230 E HA -0.167 4.182 4.350 -0.000 0.000 0.194 230 E C 2.477 179.117 176.600 0.067 0.000 0.994 230 E CA 1.347 57.802 56.400 0.090 0.000 0.801 230 E CB -0.740 29.012 29.700 0.087 0.000 0.743 230 E HN 0.444 nan 8.360 nan 0.000 0.453 231 G N 0.543 109.353 108.800 0.016 0.000 2.440 231 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.218 231 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.218 231 G C 1.651 176.498 174.900 -0.089 0.000 1.154 231 G CA 0.984 46.110 45.100 0.044 0.000 0.767 231 G HN 0.437 nan 8.290 nan 0.000 0.552 232 A N 0.417 123.049 122.820 -0.315 0.000 1.898 232 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 232 A C 2.432 179.882 177.584 -0.224 0.000 1.181 232 A CA 1.124 52.626 52.037 -0.893 0.000 0.620 232 A CB -0.340 18.181 19.000 -0.798 0.000 0.819 232 A HN 0.350 nan 8.150 nan 0.000 0.442 233 L N -0.259 120.999 121.223 0.059 0.000 2.093 233 L HA -0.184 4.155 4.340 -0.000 0.000 0.208 233 L C 2.219 179.196 176.870 0.178 0.000 1.085 233 L CA 1.159 56.100 54.840 0.167 0.000 0.755 233 L CB -0.637 41.545 42.059 0.205 0.000 0.904 233 L HN 0.348 nan 8.230 nan 0.000 0.435 234 N N 0.426 119.197 118.700 0.119 0.000 2.142 234 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 234 N C 1.902 177.482 175.510 0.117 0.000 1.023 234 N CA 1.466 54.583 53.050 0.112 0.000 0.852 234 N CB -0.361 38.178 38.487 0.088 0.000 0.998 234 N HN 0.281 nan 8.380 nan 0.000 0.424 235 A N 0.618 123.505 122.820 0.112 0.000 1.902 235 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 235 A C 2.109 179.787 177.584 0.157 0.000 1.181 235 A CA 1.001 53.129 52.037 0.151 0.000 0.623 235 A CB -0.971 18.175 19.000 0.243 0.000 0.818 235 A HN 0.307 nan 8.150 nan 0.000 0.443 236 F N 1.118 121.093 119.950 0.042 0.000 2.069 236 F HA -0.107 4.420 4.527 -0.000 0.000 0.298 236 F C 2.503 178.346 175.800 0.073 0.000 1.113 236 F CA 1.434 59.472 58.000 0.064 0.000 1.214 236 F CB -0.569 38.459 39.000 0.046 0.000 0.978 236 F HN 0.249 nan 8.300 nan 0.000 0.474 237 A N 0.687 123.557 122.820 0.084 0.000 1.883 237 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 237 A C 2.073 179.600 177.584 -0.096 0.000 1.186 237 A CA 2.019 54.048 52.037 -0.014 0.000 0.624 237 A CB -1.059 18.015 19.000 0.124 0.000 0.822 237 A HN 0.548 nan 8.150 nan 0.000 0.444 238 N N -0.233 118.448 118.700 -0.031 0.000 2.120 238 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 238 N C 1.819 177.285 175.510 -0.073 0.000 1.024 238 N CA 1.491 54.519 53.050 -0.036 0.000 0.852 238 N CB -0.443 38.050 38.487 0.011 0.000 1.003 238 N HN 0.532 nan 8.380 nan 0.000 0.424 239 R N 0.927 121.398 120.500 -0.048 0.000 2.092 239 R HA 0.002 4.341 4.340 -0.000 0.000 0.231 239 R C 1.980 178.240 176.300 -0.067 0.000 1.119 239 R CA 0.831 56.953 56.100 0.037 0.000 0.970 239 R CB -0.100 30.295 30.300 0.158 0.000 0.864 239 R HN 0.389 nan 8.270 nan 0.000 0.440 240 E N 0.268 120.293 120.200 -0.291 0.000 2.118 240 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 240 E C 2.006 178.516 176.600 -0.150 0.000 0.992 240 E CA 1.121 57.350 56.400 -0.285 0.000 0.804 240 E CB 0.118 29.559 29.700 -0.431 0.000 0.741 240 E HN 0.288 nan 8.360 nan 0.000 0.458 241 R N -0.102 120.311 120.500 -0.144 0.000 2.075 241 R HA -0.039 4.301 4.340 -0.000 0.000 0.232 241 R C 2.468 178.666 176.300 -0.171 0.000 1.126 241 R CA 0.919 56.945 56.100 -0.122 0.000 0.963 241 R CB -0.133 30.108 30.300 -0.099 0.000 0.858 241 R HN 0.003 nan 8.270 nan 0.000 0.435 242 R N -0.503 119.837 120.500 -0.267 0.000 2.093 242 R HA 0.043 4.383 4.340 -0.000 0.000 0.224 242 R C 0.079 175.995 176.300 -0.641 0.000 1.101 242 R CA 0.919 56.713 56.100 -0.510 0.000 0.979 242 R CB 0.237 30.084 30.300 -0.754 0.000 0.877 242 R HN -0.011 nan 8.270 nan 0.000 0.441 243 F N 0.000 119.916 119.950 -0.057 0.000 2.286 243 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 243 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 243 F CB 0.000 38.978 39.000 -0.037 0.000 1.145 243 F HN 0.000 nan 8.300 nan 0.000 0.574