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 3oat_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.579 177.584 -0.008 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 R N 1.102 121.597 120.500 -0.008 0.000 2.570 2 R HA 0.356 4.696 4.340 -0.000 0.000 0.277 2 R C -0.691 175.602 176.300 -0.010 0.000 1.039 2 R CA 0.258 56.353 56.100 -0.009 0.000 1.065 2 R CB 0.898 31.193 30.300 -0.008 0.000 0.964 2 R HN 0.509 nan 8.270 nan 0.000 0.428 3 V N 6.445 126.351 119.914 -0.012 0.000 2.378 3 V HA 0.060 4.180 4.120 -0.000 0.000 0.288 3 V C 1.184 177.267 176.094 -0.017 0.000 1.016 3 V CA -0.644 61.648 62.300 -0.015 0.000 0.840 3 V CB 1.594 33.407 31.823 -0.016 0.000 0.994 3 V HN 0.814 nan 8.190 nan 0.000 0.431 4 K N 5.386 125.776 120.400 -0.017 0.000 1.988 4 K HA -0.242 4.078 4.320 -0.000 0.000 0.231 4 K C 0.794 177.379 176.600 -0.025 0.000 1.044 4 K CA 1.753 58.028 56.287 -0.019 0.000 1.013 4 K CB -0.203 32.286 32.500 -0.019 0.000 0.736 4 K HN 0.590 nan 8.250 nan 0.000 0.446 5 R N 1.114 121.596 120.500 -0.031 0.000 1.884 5 R HA -0.187 4.153 4.340 -0.000 0.000 0.377 5 R C 0.134 176.406 176.300 -0.048 0.000 1.211 5 R CA 0.450 56.525 56.100 -0.042 0.000 1.026 5 R CB -1.497 28.779 30.300 -0.040 0.000 3.052 5 R HN 1.000 nan 8.270 nan 0.000 0.489 6 G N 1.468 110.233 108.800 -0.059 0.000 4.205 6 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.200 6 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.200 6 G C 0.580 175.444 174.900 -0.059 0.000 1.190 6 G CA 0.222 45.287 45.100 -0.059 0.000 0.861 6 G HN 1.217 nan 8.290 nan 0.000 0.326 7 V N 2.518 122.405 119.914 -0.044 0.000 2.295 7 V HA -0.069 4.051 4.120 -0.000 0.000 0.246 7 V C 2.717 178.780 176.094 -0.052 0.000 1.049 7 V CA 2.972 65.249 62.300 -0.039 0.000 1.024 7 V CB -0.581 31.226 31.823 -0.027 0.000 0.648 7 V HN 0.996 nan 8.190 nan 0.000 0.447 8 I N 1.117 121.653 120.570 -0.058 0.000 2.439 8 I HA 0.171 4.341 4.170 -0.000 0.000 0.251 8 I C 2.530 178.581 176.117 -0.111 0.000 1.139 8 I CA 2.015 63.275 61.300 -0.068 0.000 1.438 8 I CB -1.253 36.714 38.000 -0.056 0.000 1.085 8 I HN 0.243 nan 8.210 nan 0.000 0.427 9 A N 1.907 124.645 122.820 -0.136 0.000 1.933 9 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 9 A C 2.539 179.936 177.584 -0.312 0.000 1.175 9 A CA 1.947 53.843 52.037 -0.234 0.000 0.628 9 A CB -0.756 18.124 19.000 -0.199 0.000 0.814 9 A HN 0.681 nan 8.150 nan 0.000 0.444 10 R N -0.628 119.768 120.500 -0.172 0.000 2.246 10 R HA 0.344 4.684 4.340 -0.000 0.000 0.199 10 R C 1.899 178.151 176.300 -0.082 0.000 0.984 10 R CA 1.226 57.256 56.100 -0.117 0.000 1.015 10 R CB -0.436 29.841 30.300 -0.037 0.000 0.930 10 R HN 0.248 nan 8.270 nan 0.000 0.475 11 A N 1.881 124.650 122.820 -0.085 0.000 1.883 11 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 11 A C 2.084 179.642 177.584 -0.043 0.000 1.186 11 A CA 1.470 53.479 52.037 -0.046 0.000 0.624 11 A CB -0.405 18.569 19.000 -0.043 0.000 0.822 11 A HN 0.440 nan 8.150 nan 0.000 0.444 12 R N -1.398 119.036 120.500 -0.110 0.000 2.066 12 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 12 R C 2.167 178.458 176.300 -0.015 0.000 1.131 12 R CA 1.527 57.577 56.100 -0.083 0.000 0.955 12 R CB -0.698 29.501 30.300 -0.168 0.000 0.851 12 R HN 0.759 nan 8.270 nan 0.000 0.432 13 H N 0.618 119.589 119.070 -0.166 0.000 2.289 13 H HA -0.151 4.405 4.556 -0.000 0.000 0.296 13 H C 2.263 177.616 175.328 0.042 0.000 1.091 13 H CA 1.565 57.483 56.048 -0.217 0.000 1.274 13 H CB 0.046 29.583 29.762 -0.376 0.000 1.364 13 H HN 0.096 nan 8.280 nan 0.000 0.490 14 K N 1.191 121.679 120.400 0.146 0.000 2.059 14 K HA -0.256 4.064 4.320 -0.000 0.000 0.212 14 K C 2.234 178.907 176.600 0.122 0.000 1.050 14 K CA 1.738 58.093 56.287 0.113 0.000 0.927 14 K CB -0.041 32.497 32.500 0.062 0.000 0.714 14 K HN 0.104 nan 8.250 nan 0.000 0.447 15 K N 0.452 120.919 120.400 0.112 0.000 2.015 15 K HA -0.237 4.083 4.320 -0.000 0.000 0.216 15 K C 2.030 178.726 176.600 0.160 0.000 1.052 15 K CA 2.183 58.539 56.287 0.115 0.000 0.937 15 K CB -0.244 32.318 32.500 0.104 0.000 0.719 15 K HN 0.087 nan 8.250 nan 0.000 0.446 16 I N 1.189 121.916 120.570 0.260 0.000 2.090 16 I HA -0.311 3.859 4.170 -0.000 0.000 0.236 16 I C 2.197 178.444 176.117 0.216 0.000 1.064 16 I CA 0.861 62.338 61.300 0.296 0.000 1.324 16 I CB -0.391 37.933 38.000 0.540 0.000 1.044 16 I HN 0.206 nan 8.210 nan 0.000 0.399 17 L N 0.650 122.020 121.223 0.245 0.000 2.103 17 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 17 L C 2.415 179.337 176.870 0.086 0.000 1.080 17 L CA 1.959 56.896 54.840 0.162 0.000 0.764 17 L CB -1.462 40.687 42.059 0.150 0.000 0.890 17 L HN 0.379 nan 8.230 nan 0.000 0.435 18 K N -0.255 120.191 120.400 0.076 0.000 2.217 18 K HA -0.135 4.185 4.320 -0.000 0.000 0.202 18 K C 1.890 178.488 176.600 -0.003 0.000 1.051 18 K CA 0.976 57.281 56.287 0.031 0.000 0.952 18 K CB 0.057 32.580 32.500 0.038 0.000 0.736 18 K HN 0.432 nan 8.250 nan 0.000 0.453 19 Q N -0.744 119.069 119.800 0.022 0.000 2.424 19 Q HA 0.129 4.469 4.340 -0.000 0.000 0.204 19 Q C 1.434 177.387 176.000 -0.078 0.000 0.933 19 Q CA 0.707 56.509 55.803 -0.002 0.000 0.929 19 Q CB 0.450 29.223 28.738 0.058 0.000 1.037 19 Q HN 0.391 nan 8.270 nan 0.000 0.511 20 A N 1.061 123.851 122.820 -0.051 0.000 2.275 20 A HA 0.049 4.369 4.320 -0.000 0.000 0.212 20 A C 0.389 177.711 177.584 -0.437 0.000 1.201 20 A CA -0.142 51.831 52.037 -0.108 0.000 0.843 20 A CB 0.085 19.202 19.000 0.196 0.000 0.873 20 A HN 0.054 nan 8.150 nan 0.000 0.492 21 K N -0.454 119.761 120.400 -0.308 0.000 2.550 21 K HA 0.224 4.544 4.320 -0.000 0.000 0.280 21 K C 1.281 177.663 176.600 -0.363 0.000 0.987 21 K CA 0.848 56.992 56.287 -0.238 0.000 1.048 21 K CB 0.069 32.485 32.500 -0.141 0.000 0.879 21 K HN 0.608 nan 8.250 nan 0.000 0.491 22 G N 2.032 110.729 108.800 -0.173 0.000 2.284 22 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.247 22 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.247 22 G C 0.040 174.968 174.900 0.046 0.000 1.012 22 G CA -0.064 44.983 45.100 -0.087 0.000 0.618 22 G HN 0.657 nan 8.290 nan 0.000 0.521 23 Y N -0.151 120.182 120.300 0.056 0.000 2.457 23 Y HA 0.393 4.943 4.550 -0.000 0.000 0.341 23 Y C 0.948 176.913 175.900 0.107 0.000 1.240 23 Y CA -0.659 57.488 58.100 0.078 0.000 1.437 23 Y CB 0.342 38.834 38.460 0.053 0.000 1.328 23 Y HN 0.288 nan 8.280 nan 0.000 0.588 24 Y N 1.736 122.143 120.300 0.178 0.000 2.299 24 Y HA 0.433 4.983 4.550 -0.000 0.000 0.326 24 Y C 0.856 176.797 175.900 0.069 0.000 1.164 24 Y CA 0.101 58.256 58.100 0.092 0.000 1.234 24 Y CB 0.554 39.051 38.460 0.061 0.000 1.219 24 Y HN 0.886 nan 8.280 nan 0.000 0.497 25 G N 3.384 111.626 108.800 -0.930 0.000 2.672 25 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.324 25 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.324 25 G C 1.169 175.912 174.900 -0.262 0.000 1.286 25 G CA 1.228 45.898 45.100 -0.716 0.000 1.004 25 G HN 1.616 nan 8.290 nan 0.000 0.548 26 A N -0.458 122.253 122.820 -0.182 0.000 1.986 26 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 26 A C 2.449 180.020 177.584 -0.021 0.000 1.171 26 A CA 2.438 54.431 52.037 -0.074 0.000 0.640 26 A CB -0.511 18.459 19.000 -0.050 0.000 0.811 26 A HN 0.696 nan 8.150 nan 0.000 0.451 27 R N -0.041 120.462 120.500 0.005 0.000 2.139 27 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 27 R C 2.127 178.519 176.300 0.152 0.000 1.145 27 R CA 1.735 57.881 56.100 0.078 0.000 0.976 27 R CB -0.346 30.025 30.300 0.117 0.000 0.866 27 R HN 0.726 nan 8.270 nan 0.000 0.449 28 S N -0.647 115.117 115.700 0.107 0.000 2.540 28 S HA 0.163 4.633 4.470 -0.000 0.000 0.218 28 S C 1.392 176.016 174.600 0.040 0.000 0.977 28 S CA -0.557 57.694 58.200 0.084 0.000 0.918 28 S CB 0.437 63.667 63.200 0.050 0.000 0.806 28 S HN 0.231 nan 8.310 nan 0.000 0.496 29 R N 0.340 120.853 120.500 0.022 0.000 2.302 29 R HA 0.321 4.661 4.340 -0.000 0.000 0.187 29 R C -0.401 175.914 176.300 0.024 0.000 0.904 29 R CA 0.294 56.402 56.100 0.013 0.000 1.105 29 R CB 0.092 30.383 30.300 -0.016 0.000 1.239 29 R HN 0.280 nan 8.270 nan 0.000 0.620 30 V N 2.995 122.917 119.914 0.014 0.000 2.368 30 V HA 0.022 4.142 4.120 -0.000 0.000 0.266 30 V C 0.842 176.952 176.094 0.026 0.000 1.045 30 V CA -0.448 61.861 62.300 0.015 0.000 0.899 30 V CB 0.537 32.357 31.823 -0.006 0.000 1.006 30 V HN 0.209 nan 8.190 nan 0.000 0.470 31 Y N 5.381 125.626 120.300 -0.092 0.000 2.062 31 Y HA -0.307 4.243 4.550 -0.000 0.000 0.276 31 Y C 2.540 178.424 175.900 -0.027 0.000 1.189 31 Y CA 2.514 60.545 58.100 -0.116 0.000 1.130 31 Y CB -0.102 38.094 38.460 -0.440 0.000 0.959 31 Y HN 0.572 nan 8.280 nan 0.000 0.499 32 R N -0.587 119.832 120.500 -0.135 0.000 2.119 32 R HA -0.196 4.144 4.340 -0.000 0.000 0.246 32 R C 2.032 178.247 176.300 -0.140 0.000 1.146 32 R CA 2.181 58.181 56.100 -0.167 0.000 0.962 32 R CB -0.498 29.785 30.300 -0.028 0.000 0.863 32 R HN 0.387 nan 8.270 nan 0.000 0.442 33 V N -0.154 119.709 119.914 -0.086 0.000 2.535 33 V HA -0.081 4.039 4.120 -0.000 0.000 0.246 33 V C 2.330 178.389 176.094 -0.059 0.000 1.045 33 V CA 1.487 63.755 62.300 -0.053 0.000 1.058 33 V CB -0.453 31.353 31.823 -0.029 0.000 0.689 33 V HN 0.399 nan 8.190 nan 0.000 0.461 34 A N 0.156 122.939 122.820 -0.063 0.000 1.877 34 A HA -0.242 4.078 4.320 -0.000 0.000 0.216 34 A C 2.120 179.675 177.584 -0.048 0.000 1.186 34 A CA 2.074 54.108 52.037 -0.005 0.000 0.620 34 A CB -0.765 18.258 19.000 0.038 0.000 0.822 34 A HN 0.500 nan 8.150 nan 0.000 0.443 35 F N 0.681 120.410 119.950 -0.368 0.000 2.043 35 F HA -0.296 4.231 4.527 0.000 0.000 0.297 35 F C 2.578 178.270 175.800 -0.180 0.000 1.121 35 F CA 2.508 60.298 58.000 -0.349 0.000 1.199 35 F CB -0.476 38.126 39.000 -0.663 0.000 0.968 35 F HN 0.311 nan 8.300 nan 0.000 0.478 36 Q N -0.185 119.598 119.800 -0.030 0.000 2.248 36 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 36 Q C 2.212 178.096 176.000 -0.193 0.000 0.984 36 Q CA 1.388 57.135 55.803 -0.094 0.000 0.875 36 Q CB -0.427 28.297 28.738 -0.022 0.000 0.910 36 Q HN 0.604 nan 8.270 nan 0.000 0.433 37 A N -0.360 122.349 122.820 -0.184 0.000 1.984 37 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 37 A C 2.208 179.639 177.584 -0.254 0.000 1.173 37 A CA 0.383 52.275 52.037 -0.242 0.000 0.673 37 A CB -0.179 18.673 19.000 -0.247 0.000 0.830 37 A HN 0.181 nan 8.150 nan 0.000 0.453 38 V N 0.886 120.718 119.914 -0.136 0.000 2.295 38 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 38 V C 2.450 178.447 176.094 -0.161 0.000 1.049 38 V CA 1.840 64.109 62.300 -0.051 0.000 1.024 38 V CB -0.574 31.202 31.823 -0.078 0.000 0.648 38 V HN 0.530 nan 8.190 nan 0.000 0.447 39 I N 0.023 120.404 120.570 -0.314 0.000 2.091 39 I HA -0.355 3.815 4.170 -0.000 0.000 0.239 39 I C 2.530 178.512 176.117 -0.224 0.000 1.061 39 I CA 2.312 63.435 61.300 -0.295 0.000 1.317 39 I CB -0.800 36.991 38.000 -0.348 0.000 1.031 39 I HN 0.345 nan 8.210 nan 0.000 0.401 40 K N 0.891 121.140 120.400 -0.250 0.000 2.148 40 K HA -0.120 4.200 4.320 -0.000 0.000 0.204 40 K C 2.211 178.650 176.600 -0.267 0.000 1.050 40 K CA 1.205 57.284 56.287 -0.346 0.000 0.942 40 K CB -0.017 32.247 32.500 -0.392 0.000 0.724 40 K HN 0.297 nan 8.250 nan 0.000 0.446 41 A N 0.867 123.633 122.820 -0.090 0.000 1.883 41 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 41 A C 2.360 179.984 177.584 0.066 0.000 1.186 41 A CA 1.988 54.075 52.037 0.083 0.000 0.624 41 A CB -1.433 17.643 19.000 0.127 0.000 0.822 41 A HN 0.527 nan 8.150 nan 0.000 0.444 42 G N -0.689 108.109 108.800 -0.003 0.000 2.469 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.219 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.219 42 G C 1.611 176.513 174.900 0.004 0.000 1.150 42 G CA 1.126 46.227 45.100 0.003 0.000 0.763 42 G HN 0.684 nan 8.290 nan 0.000 0.561 43 Q N -0.573 119.168 119.800 -0.100 0.000 2.016 43 Q HA -0.115 4.225 4.340 -0.000 0.000 0.200 43 Q C 2.388 178.383 176.000 -0.007 0.000 0.978 43 Q CA 1.407 57.135 55.803 -0.125 0.000 0.833 43 Q CB -0.445 28.118 28.738 -0.292 0.000 0.895 43 Q HN 0.690 nan 8.270 nan 0.000 0.427 44 Y N 0.996 121.312 120.300 0.028 0.000 2.165 44 Y HA -0.291 4.259 4.550 -0.000 0.000 0.286 44 Y C 2.672 178.607 175.900 0.058 0.000 1.155 44 Y CA 0.465 58.585 58.100 0.033 0.000 1.164 44 Y CB -0.306 38.159 38.460 0.008 0.000 0.978 44 Y HN 0.206 nan 8.280 nan 0.000 0.513 45 A N -0.099 122.858 122.820 0.228 0.000 1.873 45 A HA -0.319 4.001 4.320 -0.000 0.000 0.218 45 A C 1.991 179.662 177.584 0.144 0.000 1.193 45 A CA 1.984 54.114 52.037 0.157 0.000 0.629 45 A CB -1.492 17.586 19.000 0.129 0.000 0.826 45 A HN 0.636 nan 8.150 nan 0.000 0.447 46 Y N 0.538 120.867 120.300 0.049 0.000 2.165 46 Y HA -0.273 4.277 4.550 -0.000 0.000 0.286 46 Y C 2.597 178.522 175.900 0.042 0.000 1.155 46 Y CA 2.489 60.609 58.100 0.034 0.000 1.164 46 Y CB -0.222 38.246 38.460 0.014 0.000 0.978 46 Y HN 0.371 nan 8.280 nan 0.000 0.513 47 R N -0.037 120.610 120.500 0.245 0.000 2.115 47 R HA -0.134 4.206 4.340 -0.000 0.000 0.230 47 R C 1.032 177.368 176.300 0.060 0.000 1.111 47 R CA 1.936 58.135 56.100 0.165 0.000 0.976 47 R CB -0.302 30.119 30.300 0.201 0.000 0.870 47 R HN 0.303 nan 8.270 nan 0.000 0.445 48 D N 0.019 120.456 120.400 0.063 0.000 2.348 48 D HA 0.022 4.662 4.640 -0.000 0.000 0.211 48 D C 1.710 178.011 176.300 0.000 0.000 0.998 48 D CA 0.258 54.274 54.000 0.027 0.000 0.873 48 D CB 0.075 40.895 40.800 0.033 0.000 0.925 48 D HN 0.235 nan 8.370 nan 0.000 0.524 49 R N 0.463 120.945 120.500 -0.031 0.000 2.073 49 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 49 R C 2.143 178.405 176.300 -0.063 0.000 1.134 49 R CA 1.020 57.086 56.100 -0.055 0.000 0.952 49 R CB 0.034 30.266 30.300 -0.113 0.000 0.850 49 R HN 0.044 nan 8.270 nan 0.000 0.433 50 R N 0.289 120.729 120.500 -0.100 0.000 2.096 50 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 50 R C 2.361 178.646 176.300 -0.026 0.000 1.127 50 R CA 1.285 57.346 56.100 -0.066 0.000 0.968 50 R CB -0.100 30.157 30.300 -0.072 0.000 0.861 50 R HN 0.288 nan 8.270 nan 0.000 0.440 51 Q N -0.226 119.562 119.800 -0.019 0.000 2.119 51 Q HA -0.141 4.199 4.340 -0.000 0.000 0.201 51 Q C 2.145 178.129 176.000 -0.027 0.000 0.972 51 Q CA 1.074 56.862 55.803 -0.024 0.000 0.847 51 Q CB -0.027 28.697 28.738 -0.024 0.000 0.903 51 Q HN 0.255 nan 8.270 nan 0.000 0.433 52 R N 0.991 121.493 120.500 0.005 0.000 2.083 52 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 52 R C 1.973 178.331 176.300 0.096 0.000 1.137 52 R CA 1.433 57.570 56.100 0.062 0.000 0.951 52 R CB 0.050 30.426 30.300 0.127 0.000 0.851 52 R HN 0.075 nan 8.270 nan 0.000 0.434 53 K N 0.299 120.739 120.400 0.067 0.000 2.173 53 K HA -0.213 4.107 4.320 -0.000 0.000 0.207 53 K C 2.162 178.764 176.600 0.003 0.000 1.046 53 K CA 1.586 57.908 56.287 0.059 0.000 0.929 53 K CB -0.236 32.289 32.500 0.041 0.000 0.720 53 K HN 0.348 nan 8.250 nan 0.000 0.453 54 R N 1.058 121.538 120.500 -0.033 0.000 2.052 54 R HA -0.046 4.294 4.340 -0.000 0.000 0.226 54 R C 2.605 178.813 176.300 -0.154 0.000 1.145 54 R CA 1.095 57.153 56.100 -0.070 0.000 0.952 54 R CB -0.280 29.984 30.300 -0.060 0.000 0.847 54 R HN 0.274 nan 8.270 nan 0.000 0.431 55 Q N -0.056 119.621 119.800 -0.205 0.000 2.112 55 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 55 Q C 1.998 177.687 176.000 -0.519 0.000 0.987 55 Q CA 1.677 57.275 55.803 -0.341 0.000 0.858 55 Q CB -0.214 28.283 28.738 -0.402 0.000 0.905 55 Q HN 0.300 nan 8.270 nan 0.000 0.420 56 F N 0.610 120.252 119.950 -0.513 0.000 2.134 56 F HA -0.178 4.349 4.527 -0.000 0.000 0.299 56 F C 2.701 177.598 175.800 -1.505 0.000 1.097 56 F CA 1.297 58.686 58.000 -1.019 0.000 1.264 56 F CB -0.117 38.269 39.000 -1.024 0.000 1.001 56 F HN 0.018 nan 8.300 nan 0.000 0.479 57 R N 1.111 121.177 120.500 -0.723 0.000 2.091 57 R HA -0.250 4.090 4.340 -0.000 0.000 0.238 57 R C 2.123 178.338 176.300 -0.140 0.000 1.136 57 R CA 2.110 58.062 56.100 -0.247 0.000 0.959 57 R CB -0.447 29.874 30.300 0.035 0.000 0.856 57 R HN 0.504 nan 8.270 nan 0.000 0.437 58 Q N 0.011 119.684 119.800 -0.211 0.000 2.389 58 Q HA -0.049 4.291 4.340 -0.000 0.000 0.204 58 Q C 2.054 177.950 176.000 -0.174 0.000 0.944 58 Q CA 0.588 56.299 55.803 -0.154 0.000 0.908 58 Q CB -0.072 28.579 28.738 -0.144 0.000 1.002 58 Q HN 0.367 nan 8.270 nan 0.000 0.493 59 L N 0.025 121.079 121.223 -0.282 0.000 2.023 59 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 59 L C 1.865 178.712 176.870 -0.039 0.000 1.073 59 L CA 1.562 56.262 54.840 -0.233 0.000 0.745 59 L CB -0.553 41.280 42.059 -0.375 0.000 0.900 59 L HN 0.440 nan 8.230 nan 0.000 0.435 60 W N 0.782 122.109 121.300 0.045 0.000 2.332 60 W HA -0.239 4.421 4.660 0.000 0.000 0.321 60 W C 2.644 179.184 176.519 0.034 0.000 1.219 60 W CA 0.688 58.069 57.345 0.060 0.000 1.277 60 W CB -1.402 28.121 29.460 0.105 0.000 1.161 60 W HN 0.153 nan 8.180 nan 0.000 0.476 61 I N 0.670 121.380 120.570 0.234 0.000 2.143 61 I HA -0.408 3.762 4.170 -0.000 0.000 0.245 61 I C 2.577 178.651 176.117 -0.071 0.000 1.068 61 I CA 2.136 63.439 61.300 0.005 0.000 1.326 61 I CB -1.219 36.648 38.000 -0.222 0.000 1.028 61 I HN -0.096 nan 8.210 nan 0.000 0.412 62 A N 1.732 124.513 122.820 -0.065 0.000 1.873 62 A HA -0.287 4.033 4.320 -0.000 0.000 0.218 62 A C 2.223 179.791 177.584 -0.027 0.000 1.193 62 A CA 2.688 54.682 52.037 -0.072 0.000 0.629 62 A CB -0.656 18.300 19.000 -0.074 0.000 0.826 62 A HN 0.555 nan 8.150 nan 0.000 0.447 63 R N 0.248 120.754 120.500 0.010 0.000 2.115 63 R HA 0.122 4.462 4.340 -0.000 0.000 0.226 63 R C 1.661 177.947 176.300 -0.024 0.000 1.100 63 R CA 1.697 57.786 56.100 -0.018 0.000 0.980 63 R CB -1.154 29.139 30.300 -0.012 0.000 0.875 63 R HN 0.493 nan 8.270 nan 0.000 0.445 64 I N 1.161 121.788 120.570 0.094 0.000 2.264 64 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 64 I C 2.086 178.322 176.117 0.199 0.000 1.111 64 I CA 1.760 63.179 61.300 0.199 0.000 1.382 64 I CB -0.495 37.796 38.000 0.486 0.000 1.060 64 I HN 0.408 nan 8.210 nan 0.000 0.418 65 N N 0.619 119.427 118.700 0.180 0.000 2.039 65 N HA -0.184 4.556 4.740 -0.000 0.000 0.193 65 N C 2.025 177.560 175.510 0.042 0.000 1.044 65 N CA 1.384 54.525 53.050 0.151 0.000 0.847 65 N CB -0.082 38.440 38.487 0.060 0.000 1.030 65 N HN 0.304 nan 8.380 nan 0.000 0.422 66 A N 0.905 123.716 122.820 -0.016 0.000 1.903 66 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 66 A C 2.282 179.814 177.584 -0.087 0.000 1.191 66 A CA 2.174 54.181 52.037 -0.051 0.000 0.638 66 A CB -1.338 17.619 19.000 -0.073 0.000 0.823 66 A HN 0.497 nan 8.150 nan 0.000 0.451 67 A N -0.269 122.445 122.820 -0.176 0.000 1.834 67 A HA 0.076 4.396 4.320 -0.000 0.000 0.216 67 A C 2.611 180.159 177.584 -0.059 0.000 1.203 67 A CA 2.947 54.781 52.037 -0.338 0.000 0.621 67 A CB -1.474 16.958 19.000 -0.947 0.000 0.841 67 A HN 1.338 nan 8.150 nan 0.000 0.446 68 A N -0.404 122.446 122.820 0.050 0.000 1.852 68 A HA -0.293 4.027 4.320 -0.000 0.000 0.217 68 A C 2.159 179.740 177.584 -0.005 0.000 1.215 68 A CA 3.000 55.021 52.037 -0.026 0.000 0.641 68 A CB -0.724 18.198 19.000 -0.130 0.000 0.838 68 A HN 0.525 nan 8.150 nan 0.000 0.450 69 R N -0.452 120.058 120.500 0.015 0.000 2.174 69 R HA -0.231 4.109 4.340 -0.000 0.000 0.253 69 R C 2.139 178.442 176.300 0.005 0.000 1.165 69 R CA 2.345 58.455 56.100 0.018 0.000 0.984 69 R CB -0.644 29.671 30.300 0.024 0.000 0.873 69 R HN 0.646 nan 8.270 nan 0.000 0.456 70 Q N -0.255 119.542 119.800 -0.004 0.000 2.245 70 Q HA 0.081 4.421 4.340 -0.000 0.000 0.201 70 Q C 0.496 176.502 176.000 0.010 0.000 0.955 70 Q CA 1.301 57.100 55.803 -0.005 0.000 0.870 70 Q CB 0.221 28.944 28.738 -0.025 0.000 0.945 70 Q HN 0.408 nan 8.270 nan 0.000 0.461 71 N N -0.676 118.037 118.700 0.022 0.000 2.295 71 N HA 0.139 4.879 4.740 -0.000 0.000 0.221 71 N C -0.058 175.452 175.510 0.001 0.000 1.129 71 N CA 0.731 53.791 53.050 0.017 0.000 0.836 71 N CB 1.048 39.549 38.487 0.022 0.000 1.040 71 N HN 0.359 nan 8.380 nan 0.000 0.494 72 G N 1.510 110.312 108.800 0.005 0.000 2.137 72 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 72 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 72 G C -0.132 174.777 174.900 0.014 0.000 1.002 72 G CA -0.000 45.105 45.100 0.009 0.000 0.702 72 G HN 0.424 nan 8.290 nan 0.000 0.515 73 I N 0.423 121.001 120.570 0.013 0.000 2.894 73 I HA 0.635 4.805 4.170 -0.000 0.000 0.302 73 I C 0.586 176.737 176.117 0.057 0.000 1.188 73 I CA -0.412 60.909 61.300 0.035 0.000 1.014 73 I CB 1.999 40.024 38.000 0.042 0.000 1.242 73 I HN 0.372 nan 8.210 nan 0.000 0.430 74 S N 4.633 120.385 115.700 0.087 0.000 2.614 74 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 74 S C 0.873 175.594 174.600 0.203 0.000 1.303 74 S CA 0.007 58.283 58.200 0.127 0.000 1.000 74 S CB 0.797 64.065 63.200 0.113 0.000 0.935 74 S HN 0.721 nan 8.310 nan 0.000 0.551 75 Y N 2.449 122.822 120.300 0.123 0.000 2.224 75 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 75 Y C 2.304 178.322 175.900 0.197 0.000 1.146 75 Y CA 2.179 60.396 58.100 0.194 0.000 1.182 75 Y CB -0.713 37.836 38.460 0.149 0.000 0.983 75 Y HN 0.735 nan 8.280 nan 0.000 0.524 76 S N 0.548 116.386 115.700 0.230 0.000 2.338 76 S HA -0.169 4.301 4.470 -0.000 0.000 0.218 76 S C 1.860 176.466 174.600 0.010 0.000 1.032 76 S CA 1.462 59.724 58.200 0.103 0.000 0.999 76 S CB -0.315 62.971 63.200 0.143 0.000 0.905 76 S HN 0.412 nan 8.310 nan 0.000 0.439 77 K N 0.653 121.090 120.400 0.061 0.000 2.020 77 K HA -0.150 4.170 4.320 -0.000 0.000 0.212 77 K C 1.873 178.501 176.600 0.046 0.000 1.050 77 K CA 1.655 57.969 56.287 0.046 0.000 0.929 77 K CB -0.526 32.013 32.500 0.065 0.000 0.714 77 K HN 0.336 nan 8.250 nan 0.000 0.443 78 F N 2.148 122.041 119.950 -0.095 0.000 2.032 78 F HA -0.372 4.155 4.527 -0.000 0.000 0.297 78 F C 2.173 177.863 175.800 -0.183 0.000 1.125 78 F CA 1.442 59.365 58.000 -0.128 0.000 1.202 78 F CB -0.144 38.789 39.000 -0.111 0.000 0.958 78 F HN -0.051 nan 8.300 nan 0.000 0.491 79 I N 0.674 121.001 120.570 -0.405 0.000 2.091 79 I HA -0.453 3.717 4.170 -0.000 0.000 0.240 79 I C 2.351 178.271 176.117 -0.329 0.000 1.046 79 I CA 2.255 63.253 61.300 -0.503 0.000 1.306 79 I CB -1.705 36.007 38.000 -0.480 0.000 1.018 79 I HN 0.458 nan 8.210 nan 0.000 0.404 80 N N 0.898 119.478 118.700 -0.200 0.000 2.037 80 N HA -0.206 4.534 4.740 -0.000 0.000 0.196 80 N C 1.927 177.354 175.510 -0.137 0.000 1.034 80 N CA 2.113 55.086 53.050 -0.127 0.000 0.861 80 N CB -0.221 38.224 38.487 -0.069 0.000 1.039 80 N HN 0.452 nan 8.380 nan 0.000 0.427 81 G N 2.049 110.764 108.800 -0.141 0.000 2.628 81 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 81 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 81 G C 1.718 176.503 174.900 -0.191 0.000 1.240 81 G CA 1.068 46.089 45.100 -0.132 0.000 0.792 81 G HN 0.292 nan 8.290 nan 0.000 0.593 82 L N 0.595 121.618 121.223 -0.334 0.000 2.021 82 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 82 L C 2.868 179.608 176.870 -0.217 0.000 1.074 82 L CA 2.093 56.731 54.840 -0.336 0.000 0.760 82 L CB -0.525 41.213 42.059 -0.536 0.000 0.889 82 L HN 0.335 nan 8.230 nan 0.000 0.433 83 K N 0.795 121.075 120.400 -0.200 0.000 2.057 83 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 83 K C 2.113 178.655 176.600 -0.097 0.000 1.049 83 K CA 1.531 57.740 56.287 -0.131 0.000 0.931 83 K CB 0.044 32.476 32.500 -0.113 0.000 0.714 83 K HN 0.251 nan 8.250 nan 0.000 0.440 84 K N 0.301 120.644 120.400 -0.094 0.000 2.167 84 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 84 K C 0.521 177.080 176.600 -0.068 0.000 1.052 84 K CA 0.467 56.713 56.287 -0.068 0.000 0.956 84 K CB -0.020 32.445 32.500 -0.058 0.000 0.735 84 K HN 0.179 nan 8.250 nan 0.000 0.451 85 A N 2.326 125.094 122.820 -0.087 0.000 2.532 85 A HA -0.029 4.291 4.320 -0.000 0.000 0.269 85 A C 0.021 177.566 177.584 -0.065 0.000 1.079 85 A CA 0.380 52.370 52.037 -0.078 0.000 0.800 85 A CB -0.472 18.466 19.000 -0.103 0.000 1.000 85 A HN 0.277 nan 8.150 nan 0.000 0.522 86 S N 2.181 117.852 115.700 -0.049 0.000 4.045 86 S HA -0.076 4.394 4.470 -0.000 0.000 0.208 86 S C 1.558 176.131 174.600 -0.045 0.000 0.369 86 S CA 0.435 58.610 58.200 -0.041 0.000 1.395 86 S CB -1.588 61.591 63.200 -0.034 0.000 1.660 86 S HN 1.627 nan 8.310 nan 0.000 0.307 87 V N 1.260 121.147 119.914 -0.045 0.000 0.686 87 V HA -0.390 3.730 4.120 -0.000 0.000 0.092 87 V C 1.026 177.082 176.094 -0.065 0.000 0.859 87 V CA 1.938 64.208 62.300 -0.049 0.000 3.114 87 V CB -1.187 30.613 31.823 -0.039 0.000 0.237 87 V HN 1.088 nan 8.190 nan 0.000 0.175 88 E N 0.748 120.912 120.200 -0.061 0.000 3.243 88 E HA -0.183 4.167 4.350 -0.000 0.000 0.178 88 E C -0.702 175.844 176.600 -0.089 0.000 1.421 88 E CA 0.940 57.295 56.400 -0.075 0.000 0.787 88 E CB -1.103 28.544 29.700 -0.089 0.000 1.099 88 E HN 1.073 nan 8.360 nan 0.000 0.396 89 I N -0.438 120.091 120.570 -0.069 0.000 2.562 89 I HA 0.849 5.019 4.170 -0.000 0.000 0.301 89 I C -0.082 176.000 176.117 -0.059 0.000 1.003 89 I CA -0.607 60.655 61.300 -0.065 0.000 1.127 89 I CB 2.184 40.157 38.000 -0.046 0.000 1.304 89 I HN 0.140 nan 8.210 nan 0.000 0.446 90 D N 4.245 124.611 120.400 -0.057 0.000 2.198 90 D HA 0.128 4.768 4.640 -0.000 0.000 0.147 90 D C -0.478 175.792 176.300 -0.050 0.000 1.149 90 D CA -0.458 53.510 54.000 -0.053 0.000 1.107 90 D CB 1.239 42.005 40.800 -0.058 0.000 2.198 90 D HN 0.743 nan 8.370 nan 0.000 0.584 91 R N 1.580 122.044 120.500 -0.060 0.000 2.777 91 R HA -0.092 4.248 4.340 -0.000 0.000 0.268 91 R C 1.586 177.838 176.300 -0.079 0.000 0.979 91 R CA 0.989 57.040 56.100 -0.083 0.000 1.117 91 R CB 0.685 30.892 30.300 -0.155 0.000 0.985 91 R HN 0.350 nan 8.270 nan 0.000 0.442 92 K N 1.436 121.793 120.400 -0.072 0.000 2.128 92 K HA -0.002 4.318 4.320 -0.000 0.000 0.202 92 K C 1.964 178.403 176.600 -0.270 0.000 1.050 92 K CA 0.910 57.212 56.287 0.025 0.000 0.966 92 K CB -0.107 32.553 32.500 0.267 0.000 0.759 92 K HN 0.555 nan 8.250 nan 0.000 0.454 93 I N 1.195 121.194 120.570 -0.952 0.000 2.118 93 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 93 I C 1.868 177.550 176.117 -0.725 0.000 1.070 93 I CA 1.418 61.621 61.300 -1.828 0.000 1.327 93 I CB -0.068 36.629 38.000 -2.172 0.000 1.034 93 I HN 0.165 nan 8.210 nan 0.000 0.405 94 L N 1.778 122.736 121.223 -0.441 0.000 2.079 94 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 94 L C 2.146 178.961 176.870 -0.093 0.000 1.081 94 L CA 1.921 56.638 54.840 -0.205 0.000 0.752 94 L CB -1.492 40.486 42.059 -0.136 0.000 0.896 94 L HN 0.438 nan 8.230 nan 0.000 0.433 95 A N 0.379 123.165 122.820 -0.056 0.000 2.711 95 A HA -0.069 4.251 4.320 -0.000 0.000 0.242 95 A C 1.332 178.965 177.584 0.080 0.000 1.607 95 A CA 0.476 52.575 52.037 0.104 0.000 1.370 95 A CB -1.008 18.129 19.000 0.229 0.000 0.934 95 A HN 0.616 nan 8.150 nan 0.000 0.628 96 D N -0.031 120.364 120.400 -0.008 0.000 2.349 96 D HA -0.089 4.551 4.640 -0.000 0.000 0.214 96 D C 1.197 177.482 176.300 -0.024 0.000 1.063 96 D CA 0.418 54.385 54.000 -0.055 0.000 0.847 96 D CB -0.180 40.579 40.800 -0.068 0.000 0.933 96 D HN 0.600 nan 8.370 nan 0.000 0.513 97 I N -1.087 119.539 120.570 0.092 0.000 3.010 97 I HA -0.015 4.155 4.170 -0.000 0.000 0.271 97 I C 1.934 178.129 176.117 0.130 0.000 1.293 97 I CA 0.904 62.298 61.300 0.157 0.000 1.452 97 I CB -0.338 37.774 38.000 0.186 0.000 1.082 97 I HN -0.006 nan 8.210 nan 0.000 0.484 98 A N 0.319 123.130 122.820 -0.015 0.000 2.014 98 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 98 A C 2.226 179.595 177.584 -0.359 0.000 1.163 98 A CA 1.731 53.517 52.037 -0.419 0.000 0.652 98 A CB -0.663 17.961 19.000 -0.626 0.000 0.808 98 A HN 0.376 nan 8.150 nan 0.000 0.449 99 V N -2.198 117.525 119.914 -0.318 0.000 2.795 99 V HA 0.038 4.158 4.120 -0.000 0.000 0.243 99 V C 2.007 177.952 176.094 -0.249 0.000 1.069 99 V CA 1.071 63.133 62.300 -0.396 0.000 1.089 99 V CB -0.573 30.813 31.823 -0.727 0.000 0.756 99 V HN 0.608 nan 8.190 nan 0.000 0.471 100 F N -0.591 119.354 119.950 -0.007 0.000 2.374 100 F HA 0.211 4.738 4.527 -0.000 0.000 0.291 100 F C 1.117 176.929 175.800 0.020 0.000 1.084 100 F CA 0.527 58.531 58.000 0.008 0.000 1.413 100 F CB 0.600 39.607 39.000 0.012 0.000 1.099 100 F HN 0.098 nan 8.300 nan 0.000 0.534 101 D N 0.404 120.929 120.400 0.209 0.000 2.441 101 D HA 0.151 4.791 4.640 -0.000 0.000 0.287 101 D C 0.500 176.887 176.300 0.145 0.000 1.198 101 D CA -0.038 54.053 54.000 0.152 0.000 0.894 101 D CB 0.577 41.460 40.800 0.138 0.000 1.070 101 D HN 0.079 nan 8.370 nan 0.000 0.499 102 K N 0.216 120.682 120.400 0.111 0.000 2.209 102 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 102 K C 1.853 178.540 176.600 0.145 0.000 1.048 102 K CA 0.869 57.226 56.287 0.115 0.000 0.940 102 K CB 0.431 32.962 32.500 0.052 0.000 0.729 102 K HN 0.193 nan 8.250 nan 0.000 0.451 103 V N 1.247 121.223 119.914 0.104 0.000 2.307 103 V HA -0.228 3.892 4.120 -0.000 0.000 0.245 103 V C 2.368 178.514 176.094 0.088 0.000 1.045 103 V CA 2.048 64.397 62.300 0.082 0.000 1.024 103 V CB -0.824 31.034 31.823 0.059 0.000 0.651 103 V HN 0.324 nan 8.190 nan 0.000 0.449 104 A N -0.714 122.166 122.820 0.099 0.000 2.019 104 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 104 A C 2.090 179.742 177.584 0.113 0.000 1.164 104 A CA 1.715 53.806 52.037 0.089 0.000 0.644 104 A CB -0.676 18.378 19.000 0.091 0.000 0.805 104 A HN 0.541 nan 8.150 nan 0.000 0.449 105 F N 1.303 121.271 119.950 0.031 0.000 2.163 105 F HA -0.111 4.416 4.527 0.000 0.000 0.297 105 F C 2.462 178.267 175.800 0.007 0.000 1.094 105 F CA 2.127 60.142 58.000 0.025 0.000 1.290 105 F CB -0.407 38.590 39.000 -0.005 0.000 1.017 105 F HN 0.224 nan 8.300 nan 0.000 0.483 106 T N 0.783 115.398 114.554 0.102 0.000 2.720 106 T HA -0.222 4.128 4.350 -0.000 0.000 0.268 106 T C 2.251 176.913 174.700 -0.063 0.000 1.037 106 T CA 1.290 63.389 62.100 -0.002 0.000 1.144 106 T CB -1.057 67.841 68.868 0.050 0.000 0.864 106 T HN 0.376 nan 8.240 nan 0.000 0.444 107 A N 1.697 124.503 122.820 -0.023 0.000 1.894 107 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 107 A C 2.312 179.863 177.584 -0.054 0.000 1.237 107 A CA 2.039 54.061 52.037 -0.025 0.000 0.660 107 A CB -1.216 17.783 19.000 -0.002 0.000 0.835 107 A HN 0.471 nan 8.150 nan 0.000 0.461 108 L N -0.847 120.314 121.223 -0.103 0.000 1.994 108 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 108 L C 2.553 179.428 176.870 0.010 0.000 1.071 108 L CA 1.515 56.310 54.840 -0.075 0.000 0.745 108 L CB -0.608 41.392 42.059 -0.099 0.000 0.892 108 L HN 0.266 nan 8.230 nan 0.000 0.431 109 V N -0.474 119.371 119.914 -0.114 0.000 2.380 109 V HA -0.291 3.829 4.120 -0.000 0.000 0.251 109 V C 2.554 178.666 176.094 0.029 0.000 1.063 109 V CA 1.611 63.896 62.300 -0.025 0.000 1.055 109 V CB -0.590 31.071 31.823 -0.269 0.000 0.657 109 V HN 0.439 nan 8.190 nan 0.000 0.455 110 E N 0.367 120.559 120.200 -0.013 0.000 2.000 110 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 110 E C 2.180 178.781 176.600 0.001 0.000 1.011 110 E CA 1.505 57.903 56.400 -0.003 0.000 0.836 110 E CB -0.499 29.195 29.700 -0.010 0.000 0.778 110 E HN 0.443 nan 8.360 nan 0.000 0.462 111 K N 0.683 121.076 120.400 -0.012 0.000 2.148 111 K HA -0.250 4.070 4.320 -0.000 0.000 0.213 111 K C 1.853 178.433 176.600 -0.032 0.000 1.050 111 K CA 1.953 58.224 56.287 -0.027 0.000 0.932 111 K CB -0.462 32.013 32.500 -0.043 0.000 0.717 111 K HN 0.194 nan 8.250 nan 0.000 0.462 112 A N -0.032 122.781 122.820 -0.013 0.000 1.874 112 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 112 A C 1.900 179.490 177.584 0.010 0.000 1.189 112 A CA 1.522 53.541 52.037 -0.030 0.000 0.615 112 A CB -0.345 18.649 19.000 -0.010 0.000 0.830 112 A HN 0.301 nan 8.150 nan 0.000 0.443 113 K N -0.153 120.272 120.400 0.042 0.000 2.152 113 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 113 K C 2.117 178.721 176.600 0.008 0.000 1.048 113 K CA 1.192 57.497 56.287 0.029 0.000 0.933 113 K CB -0.232 32.282 32.500 0.025 0.000 0.721 113 K HN 0.482 nan 8.250 nan 0.000 0.447 114 A N 1.006 123.825 122.820 -0.002 0.000 1.850 114 A HA 0.111 4.431 4.320 -0.000 0.000 0.212 114 A C 2.149 179.724 177.584 -0.014 0.000 1.208 114 A CA 1.026 53.059 52.037 -0.008 0.000 0.609 114 A CB -0.568 18.426 19.000 -0.011 0.000 0.860 114 A HN 0.258 nan 8.150 nan 0.000 0.448 115 A N -1.447 121.359 122.820 -0.024 0.000 2.292 115 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 115 A C 1.511 179.078 177.584 -0.028 0.000 1.209 115 A CA 1.177 53.196 52.037 -0.031 0.000 0.746 115 A CB -0.386 18.587 19.000 -0.046 0.000 0.764 115 A HN 0.425 nan 8.150 nan 0.000 0.492 116 L N -2.548 118.663 121.223 -0.018 0.000 2.878 116 L HA 0.453 4.793 4.340 -0.000 0.000 0.253 116 L C 1.424 178.290 176.870 -0.007 0.000 1.135 116 L CA 0.794 55.625 54.840 -0.014 0.000 0.943 116 L CB -0.187 41.868 42.059 -0.008 0.000 1.307 116 L HN 0.294 nan 8.230 nan 0.000 0.545 117 A N 0.000 122.817 122.820 -0.005 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 117 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486