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 2qba_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 0.000 177.577 177.584 -0.011 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 R N 1.286 121.780 120.500 -0.011 0.000 2.474 2 R HA 0.341 4.681 4.340 0.000 0.000 0.339 2 R C -0.199 176.092 176.300 -0.015 0.000 1.033 2 R CA 0.237 56.329 56.100 -0.013 0.000 0.997 2 R CB -0.113 30.179 30.300 -0.012 0.000 0.963 2 R HN 0.202 nan 8.270 nan 0.000 0.438 3 V N 5.673 125.577 119.914 -0.017 0.000 2.740 3 V HA -0.088 4.032 4.120 0.000 0.000 0.303 3 V C 1.732 177.812 176.094 -0.023 0.000 1.054 3 V CA 0.111 62.399 62.300 -0.020 0.000 1.106 3 V CB 1.180 32.989 31.823 -0.023 0.000 0.957 3 V HN 0.891 nan 8.190 nan 0.000 0.486 4 K N 2.644 123.030 120.400 -0.025 0.000 1.986 4 K HA -0.206 4.114 4.320 0.000 0.000 0.230 4 K C 1.181 177.761 176.600 -0.033 0.000 1.048 4 K CA 2.248 58.519 56.287 -0.027 0.000 1.008 4 K CB -0.170 32.313 32.500 -0.029 0.000 0.737 4 K HN 0.592 nan 8.250 nan 0.000 0.447 5 R N -1.614 118.861 120.500 -0.042 0.000 3.872 5 R HA -0.156 4.184 4.340 0.000 0.000 0.341 5 R C 0.703 176.968 176.300 -0.059 0.000 1.172 5 R CA 0.338 56.405 56.100 -0.054 0.000 0.901 5 R CB -1.829 28.442 30.300 -0.048 0.000 1.422 5 R HN 0.621 nan 8.270 nan 0.000 0.523 6 G N -0.197 108.572 108.800 -0.051 0.000 2.766 6 G HA2 0.151 4.111 3.960 0.000 0.000 0.206 6 G HA3 0.151 4.111 3.960 0.000 0.000 0.206 6 G C 1.187 176.054 174.900 -0.056 0.000 2.072 6 G CA 0.464 45.535 45.100 -0.048 0.000 0.798 6 G HN 0.195 nan 8.290 nan 0.000 0.703 7 V N 0.186 120.073 119.914 -0.045 0.000 2.317 7 V HA -0.236 3.884 4.120 0.000 0.000 0.251 7 V C 2.679 178.736 176.094 -0.061 0.000 1.065 7 V CA 2.206 64.480 62.300 -0.044 0.000 1.049 7 V CB -0.869 30.935 31.823 -0.033 0.000 0.651 7 V HN 0.340 nan 8.190 nan 0.000 0.450 8 I N 1.810 122.342 120.570 -0.063 0.000 2.236 8 I HA -0.207 3.963 4.170 0.000 0.000 0.249 8 I C 2.372 178.420 176.117 -0.114 0.000 1.102 8 I CA 1.828 63.083 61.300 -0.075 0.000 1.365 8 I CB -0.944 37.016 38.000 -0.067 0.000 1.051 8 I HN 0.430 nan 8.210 nan 0.000 0.420 9 A N 1.514 124.250 122.820 -0.140 0.000 1.823 9 A HA -0.168 4.152 4.320 0.000 0.000 0.214 9 A C 2.203 179.618 177.584 -0.281 0.000 1.225 9 A CA 1.567 53.461 52.037 -0.238 0.000 0.604 9 A CB -0.901 17.962 19.000 -0.228 0.000 0.878 9 A HN 0.588 nan 8.150 nan 0.000 0.450 10 R N 0.343 120.743 120.500 -0.167 0.000 2.400 10 R HA 0.259 4.599 4.340 0.000 0.000 0.207 10 R C 1.155 177.431 176.300 -0.039 0.000 1.192 10 R CA 1.033 57.103 56.100 -0.049 0.000 1.181 10 R CB -0.512 29.795 30.300 0.012 0.000 0.947 10 R HN 0.342 nan 8.270 nan 0.000 0.479 11 A N 2.042 124.812 122.820 -0.083 0.000 1.881 11 A HA -0.039 4.281 4.320 0.000 0.000 0.210 11 A C 2.044 179.595 177.584 -0.054 0.000 1.239 11 A CA 0.445 52.449 52.037 -0.056 0.000 0.629 11 A CB -0.221 18.743 19.000 -0.060 0.000 0.906 11 A HN 0.521 nan 8.150 nan 0.000 0.460 12 R N -0.945 119.498 120.500 -0.095 0.000 2.280 12 R HA 0.005 4.345 4.340 0.000 0.000 0.207 12 R C 1.676 177.926 176.300 -0.082 0.000 1.043 12 R CA 1.367 57.417 56.100 -0.084 0.000 1.006 12 R CB -0.696 29.535 30.300 -0.116 0.000 0.885 12 R HN 0.738 nan 8.270 nan 0.000 0.467 13 H N 1.093 120.008 119.070 -0.259 0.000 2.284 13 H HA 0.002 4.558 4.556 -0.000 0.000 0.304 13 H C 1.850 177.064 175.328 -0.190 0.000 1.069 13 H CA 1.193 57.005 56.048 -0.395 0.000 1.327 13 H CB 0.241 29.764 29.762 -0.398 0.000 1.387 13 H HN 0.108 nan 8.280 nan 0.000 0.498 14 K N 1.201 121.610 120.400 0.014 0.000 2.152 14 K HA -0.186 4.134 4.320 0.000 0.000 0.206 14 K C 2.159 178.765 176.600 0.009 0.000 1.048 14 K CA 1.270 57.555 56.287 -0.003 0.000 0.933 14 K CB 0.096 32.594 32.500 -0.004 0.000 0.721 14 K HN 0.102 nan 8.250 nan 0.000 0.447 15 K N 0.685 121.094 120.400 0.015 0.000 1.965 15 K HA -0.209 4.111 4.320 0.000 0.000 0.218 15 K C 1.916 178.553 176.600 0.062 0.000 1.048 15 K CA 1.965 58.270 56.287 0.031 0.000 0.960 15 K CB -0.296 32.222 32.500 0.031 0.000 0.732 15 K HN -0.016 nan 8.250 nan 0.000 0.444 16 I N 1.530 122.166 120.570 0.110 0.000 2.113 16 I HA -0.286 3.884 4.170 0.000 0.000 0.242 16 I C 1.734 177.942 176.117 0.151 0.000 1.057 16 I CA 1.009 62.428 61.300 0.199 0.000 1.314 16 I CB -0.524 37.707 38.000 0.386 0.000 1.022 16 I HN 0.286 nan 8.210 nan 0.000 0.408 17 L N 0.566 121.862 121.223 0.121 0.000 3.168 17 L HA -0.040 4.300 4.340 0.000 0.000 0.253 17 L C 1.304 178.183 176.870 0.014 0.000 1.384 17 L CA 1.127 56.007 54.840 0.066 0.000 1.131 17 L CB -1.268 40.805 42.059 0.024 0.000 1.552 17 L HN 0.266 nan 8.230 nan 0.000 0.431 18 K N -1.985 118.417 120.400 0.005 0.000 2.948 18 K HA 0.103 4.423 4.320 0.000 0.000 0.182 18 K C 1.158 177.723 176.600 -0.057 0.000 1.750 18 K CA 0.059 56.331 56.287 -0.026 0.000 1.390 18 K CB 0.089 32.585 32.500 -0.006 0.000 1.986 18 K HN 0.337 nan 8.250 nan 0.000 0.628 19 Q N 0.203 119.988 119.800 -0.025 0.000 2.515 19 Q HA 0.132 4.472 4.340 0.000 0.000 0.212 19 Q C 1.094 176.999 176.000 -0.158 0.000 0.970 19 Q CA 0.776 56.557 55.803 -0.038 0.000 0.941 19 Q CB 0.661 29.424 28.738 0.042 0.000 0.998 19 Q HN 0.318 nan 8.270 nan 0.000 0.518 20 A N 0.369 123.047 122.820 -0.237 0.000 2.229 20 A HA 0.065 4.385 4.320 0.000 0.000 0.211 20 A C 0.483 177.630 177.584 -0.729 0.000 1.193 20 A CA -0.242 51.464 52.037 -0.552 0.000 0.879 20 A CB 0.453 19.382 19.000 -0.119 0.000 0.911 20 A HN -0.061 nan 8.150 nan 0.000 0.492 21 K N 0.702 120.888 120.400 -0.357 0.000 2.473 21 K HA 0.206 4.526 4.320 0.000 0.000 0.277 21 K C 1.042 177.480 176.600 -0.269 0.000 1.052 21 K CA 1.181 57.330 56.287 -0.230 0.000 1.114 21 K CB 0.010 32.438 32.500 -0.121 0.000 0.869 21 K HN 0.814 nan 8.250 nan 0.000 0.481 22 G N 2.973 111.692 108.800 -0.136 0.000 2.336 22 G HA2 -0.204 3.756 3.960 0.000 0.000 0.194 22 G HA3 -0.204 3.756 3.960 0.000 0.000 0.194 22 G C -0.095 174.924 174.900 0.199 0.000 0.999 22 G CA -0.545 44.555 45.100 0.000 0.000 0.669 22 G HN 0.552 nan 8.290 nan 0.000 0.482 23 Y N 0.030 120.370 120.300 0.067 0.000 2.301 23 Y HA 0.544 5.094 4.550 -0.000 0.000 0.328 23 Y C 0.845 176.818 175.900 0.122 0.000 1.242 23 Y CA -1.228 56.922 58.100 0.083 0.000 1.323 23 Y CB 0.660 39.150 38.460 0.051 0.000 1.266 23 Y HN 0.195 nan 8.280 nan 0.000 0.527 24 Y N 1.349 121.754 120.300 0.175 0.000 2.298 24 Y HA 0.473 5.023 4.550 -0.000 0.000 0.329 24 Y C 0.624 176.571 175.900 0.078 0.000 1.293 24 Y CA 0.001 58.157 58.100 0.094 0.000 1.388 24 Y CB 0.512 39.006 38.460 0.057 0.000 1.309 24 Y HN 0.847 nan 8.280 nan 0.000 0.544 25 G N 1.907 110.100 108.800 -1.012 0.000 2.692 25 G HA2 -0.167 3.793 3.960 0.000 0.000 0.248 25 G HA3 -0.167 3.793 3.960 0.000 0.000 0.248 25 G C 0.775 175.509 174.900 -0.277 0.000 1.340 25 G CA 0.269 44.895 45.100 -0.789 0.000 0.896 25 G HN 1.623 nan 8.290 nan 0.000 0.570 26 A N -0.612 122.090 122.820 -0.197 0.000 2.194 26 A HA -0.086 4.234 4.320 0.000 0.000 0.220 26 A C 2.383 179.944 177.584 -0.038 0.000 1.162 26 A CA 2.173 54.155 52.037 -0.092 0.000 0.674 26 A CB -0.419 18.535 19.000 -0.076 0.000 0.789 26 A HN 0.723 nan 8.150 nan 0.000 0.470 27 R N -0.270 120.217 120.500 -0.023 0.000 2.226 27 R HA -0.109 4.231 4.340 0.000 0.000 0.246 27 R C 0.573 176.952 176.300 0.131 0.000 1.161 27 R CA 1.471 57.624 56.100 0.087 0.000 0.997 27 R CB -0.184 30.213 30.300 0.161 0.000 0.870 27 R HN 0.493 nan 8.270 nan 0.000 0.465 28 S N -1.081 114.656 115.700 0.061 0.000 2.855 28 S HA 0.275 4.745 4.470 0.000 0.000 0.249 28 S C 0.476 175.078 174.600 0.003 0.000 1.033 28 S CA -0.489 57.723 58.200 0.020 0.000 1.038 28 S CB 0.793 63.997 63.200 0.006 0.000 0.960 28 S HN 0.267 nan 8.310 nan 0.000 0.548 29 R N -0.158 120.343 120.500 0.002 0.000 3.059 29 R HA 0.271 4.611 4.340 0.000 0.000 0.161 29 R C -0.310 175.987 176.300 -0.004 0.000 0.758 29 R CA 0.016 56.111 56.100 -0.008 0.000 1.064 29 R CB 0.239 30.528 30.300 -0.019 0.000 1.538 29 R HN 0.095 nan 8.270 nan 0.000 0.574 30 V N 3.426 123.336 119.914 -0.007 0.000 2.372 30 V HA -0.005 4.115 4.120 0.000 0.000 0.261 30 V C 0.582 176.683 176.094 0.012 0.000 1.055 30 V CA -0.155 62.143 62.300 -0.003 0.000 0.930 30 V CB 0.573 32.383 31.823 -0.021 0.000 1.031 30 V HN 0.272 nan 8.190 nan 0.000 0.479 31 Y N 6.159 126.397 120.300 -0.104 0.000 2.069 31 Y HA -0.303 4.247 4.550 -0.000 0.000 0.278 31 Y C 2.378 178.281 175.900 0.004 0.000 1.175 31 Y CA 2.211 60.244 58.100 -0.112 0.000 1.134 31 Y CB -0.150 38.096 38.460 -0.356 0.000 0.965 31 Y HN 0.560 nan 8.280 nan 0.000 0.498 32 R N -0.395 119.919 120.500 -0.309 0.000 2.153 32 R HA -0.217 4.123 4.340 0.000 0.000 0.252 32 R C 2.239 178.416 176.300 -0.205 0.000 1.158 32 R CA 2.534 58.451 56.100 -0.304 0.000 0.975 32 R CB -0.690 29.558 30.300 -0.085 0.000 0.871 32 R HN 0.553 nan 8.270 nan 0.000 0.450 33 V N -3.928 115.910 119.914 -0.126 0.000 2.949 33 V HA 0.257 4.377 4.120 0.000 0.000 0.245 33 V C 2.006 178.081 176.094 -0.031 0.000 1.086 33 V CA 1.040 63.297 62.300 -0.071 0.000 1.097 33 V CB -0.091 31.702 31.823 -0.049 0.000 0.762 33 V HN 0.192 nan 8.190 nan 0.000 0.470 34 A N -0.218 122.597 122.820 -0.008 0.000 2.070 34 A HA -0.060 4.260 4.320 0.000 0.000 0.220 34 A C 2.075 179.738 177.584 0.131 0.000 1.159 34 A CA 2.018 54.109 52.037 0.091 0.000 0.656 34 A CB -0.814 18.253 19.000 0.112 0.000 0.800 34 A HN 0.717 nan 8.150 nan 0.000 0.453 35 F N -0.146 119.677 119.950 -0.213 0.000 2.147 35 F HA -0.079 4.448 4.527 -0.000 0.000 0.291 35 F C 2.398 178.125 175.800 -0.122 0.000 1.093 35 F CA 1.121 59.003 58.000 -0.198 0.000 1.263 35 F CB -0.042 38.658 39.000 -0.500 0.000 1.036 35 F HN 0.191 nan 8.300 nan 0.000 0.481 36 Q N 0.297 120.001 119.800 -0.160 0.000 2.561 36 Q HA -0.120 4.220 4.340 0.000 0.000 0.217 36 Q C 1.753 177.640 176.000 -0.189 0.000 0.980 36 Q CA 0.630 56.294 55.803 -0.231 0.000 0.927 36 Q CB -0.064 28.588 28.738 -0.144 0.000 0.980 36 Q HN 0.538 nan 8.270 nan 0.000 0.525 37 A N -0.334 122.426 122.820 -0.100 0.000 1.884 37 A HA -0.021 4.299 4.320 0.000 0.000 0.212 37 A C 2.148 179.719 177.584 -0.021 0.000 1.265 37 A CA 0.369 52.377 52.037 -0.049 0.000 0.626 37 A CB -0.529 18.553 19.000 0.138 0.000 0.943 37 A HN 0.150 nan 8.150 nan 0.000 0.466 38 V N 1.510 121.471 119.914 0.077 0.000 2.231 38 V HA -0.347 3.773 4.120 0.000 0.000 0.250 38 V C 2.470 178.528 176.094 -0.059 0.000 1.058 38 V CA 2.183 64.531 62.300 0.080 0.000 1.022 38 V CB -0.931 30.962 31.823 0.118 0.000 0.640 38 V HN 0.523 nan 8.190 nan 0.000 0.445 39 I N -0.476 119.971 120.570 -0.206 0.000 2.093 39 I HA -0.340 3.830 4.170 0.000 0.000 0.239 39 I C 2.580 178.568 176.117 -0.215 0.000 1.026 39 I CA 2.062 63.203 61.300 -0.264 0.000 1.295 39 I CB -1.376 36.373 38.000 -0.420 0.000 1.007 39 I HN 0.359 nan 8.210 nan 0.000 0.401 40 K N 0.779 121.018 120.400 -0.269 0.000 2.000 40 K HA -0.186 4.134 4.320 0.000 0.000 0.218 40 K C 2.168 178.576 176.600 -0.320 0.000 1.053 40 K CA 2.019 58.072 56.287 -0.390 0.000 0.946 40 K CB -0.744 31.465 32.500 -0.486 0.000 0.723 40 K HN 0.404 nan 8.250 nan 0.000 0.446 41 A N 0.451 123.169 122.820 -0.170 0.000 1.958 41 A HA -0.183 4.137 4.320 0.000 0.000 0.221 41 A C 2.417 180.030 177.584 0.048 0.000 1.178 41 A CA 2.506 54.546 52.037 0.004 0.000 0.642 41 A CB -1.142 17.919 19.000 0.101 0.000 0.816 41 A HN 0.501 nan 8.150 nan 0.000 0.453 42 G N -1.294 107.508 108.800 0.003 0.000 2.422 42 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 42 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 42 G C 1.610 176.547 174.900 0.061 0.000 1.146 42 G CA 1.045 46.164 45.100 0.031 0.000 0.769 42 G HN 0.663 nan 8.290 nan 0.000 0.547 43 Q N -0.726 119.078 119.800 0.006 0.000 2.033 43 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 43 Q C 2.278 178.398 176.000 0.200 0.000 0.970 43 Q CA 0.906 56.747 55.803 0.063 0.000 0.828 43 Q CB -0.356 28.354 28.738 -0.047 0.000 0.895 43 Q HN 0.653 nan 8.270 nan 0.000 0.440 44 Y N 0.424 120.737 120.300 0.021 0.000 2.228 44 Y HA -0.338 4.212 4.550 -0.000 0.000 0.285 44 Y C 2.320 178.230 175.900 0.017 0.000 1.178 44 Y CA 0.170 58.274 58.100 0.006 0.000 1.202 44 Y CB -0.017 38.430 38.460 -0.021 0.000 0.974 44 Y HN 0.256 nan 8.280 nan 0.000 0.527 45 A N -0.310 122.634 122.820 0.207 0.000 1.835 45 A HA -0.230 4.090 4.320 0.000 0.000 0.213 45 A C 1.834 179.489 177.584 0.119 0.000 1.210 45 A CA 1.087 53.202 52.037 0.130 0.000 0.605 45 A CB -1.513 17.561 19.000 0.124 0.000 0.860 45 A HN 0.532 nan 8.150 nan 0.000 0.447 46 Y N 0.759 121.082 120.300 0.038 0.000 2.228 46 Y HA -0.295 4.255 4.550 0.000 0.000 0.285 46 Y C 2.493 178.404 175.900 0.019 0.000 1.178 46 Y CA 2.417 60.532 58.100 0.024 0.000 1.202 46 Y CB -0.166 38.305 38.460 0.019 0.000 0.974 46 Y HN 0.332 nan 8.280 nan 0.000 0.527 47 R N -0.005 120.563 120.500 0.113 0.000 2.055 47 R HA -0.114 4.226 4.340 0.000 0.000 0.226 47 R C 1.372 177.635 176.300 -0.061 0.000 1.135 47 R CA 1.733 57.852 56.100 0.032 0.000 0.959 47 R CB -0.320 30.050 30.300 0.118 0.000 0.854 47 R HN 0.269 nan 8.270 nan 0.000 0.431 48 D N 0.207 120.583 120.400 -0.040 0.000 2.371 48 D HA -0.095 4.545 4.640 0.000 0.000 0.221 48 D C 1.711 177.946 176.300 -0.109 0.000 0.986 48 D CA 0.542 54.489 54.000 -0.087 0.000 0.899 48 D CB -0.099 40.652 40.800 -0.082 0.000 0.902 48 D HN 0.091 nan 8.370 nan 0.000 0.530 49 R N 0.574 121.005 120.500 -0.114 0.000 2.152 49 R HA -0.007 4.333 4.340 0.000 0.000 0.232 49 R C 1.512 177.726 176.300 -0.143 0.000 1.117 49 R CA 1.131 57.156 56.100 -0.125 0.000 0.981 49 R CB 0.130 30.334 30.300 -0.161 0.000 0.870 49 R HN -0.016 nan 8.270 nan 0.000 0.451 50 R N -1.011 119.389 120.500 -0.167 0.000 2.265 50 R HA 0.197 4.537 4.340 0.000 0.000 0.194 50 R C 1.949 178.172 176.300 -0.129 0.000 0.931 50 R CA 0.470 56.484 56.100 -0.142 0.000 1.032 50 R CB 0.076 30.284 30.300 -0.153 0.000 0.980 50 R HN 0.255 nan 8.270 nan 0.000 0.497 51 Q N 0.242 119.958 119.800 -0.141 0.000 2.172 51 Q HA -0.064 4.276 4.340 0.000 0.000 0.200 51 Q C 1.947 177.819 176.000 -0.214 0.000 0.964 51 Q CA 1.011 56.721 55.803 -0.156 0.000 0.855 51 Q CB -0.025 28.622 28.738 -0.152 0.000 0.918 51 Q HN 0.232 nan 8.270 nan 0.000 0.444 52 R N 1.709 122.066 120.500 -0.239 0.000 2.091 52 R HA -0.138 4.202 4.340 0.000 0.000 0.238 52 R C 1.145 177.243 176.300 -0.337 0.000 1.136 52 R CA 1.318 57.197 56.100 -0.369 0.000 0.959 52 R CB 0.063 30.188 30.300 -0.293 0.000 0.856 52 R HN 0.067 nan 8.270 nan 0.000 0.437 53 K N 0.021 120.317 120.400 -0.174 0.000 2.632 53 K HA -0.041 4.279 4.320 0.000 0.000 0.196 53 K C 1.286 177.820 176.600 -0.109 0.000 1.023 53 K CA 0.502 56.737 56.287 -0.086 0.000 1.098 53 K CB 0.224 32.706 32.500 -0.029 0.000 0.862 53 K HN 0.274 nan 8.250 nan 0.000 0.504 54 R N -0.442 119.947 120.500 -0.184 0.000 2.437 54 R HA 0.056 4.396 4.340 0.000 0.000 0.184 54 R C 1.750 177.918 176.300 -0.221 0.000 0.850 54 R CA -0.043 55.960 56.100 -0.161 0.000 1.073 54 R CB 0.084 30.304 30.300 -0.133 0.000 1.336 54 R HN 0.098 nan 8.270 nan 0.000 0.640 55 Q N 0.332 119.949 119.800 -0.305 0.000 2.234 55 Q HA -0.093 4.247 4.340 0.000 0.000 0.206 55 Q C 1.357 177.176 176.000 -0.302 0.000 0.980 55 Q CA 1.558 57.163 55.803 -0.331 0.000 0.869 55 Q CB 0.024 28.494 28.738 -0.448 0.000 0.912 55 Q HN 0.355 nan 8.270 nan 0.000 0.436 56 F N -0.357 119.295 119.950 -0.496 0.000 2.317 56 F HA 0.050 4.577 4.527 0.000 0.000 0.290 56 F C 2.622 177.666 175.800 -1.260 0.000 1.075 56 F CA -0.211 57.219 58.000 -0.950 0.000 1.380 56 F CB 0.157 38.489 39.000 -1.113 0.000 1.093 56 F HN -0.044 nan 8.300 nan 0.000 0.524 57 R N 0.990 121.124 120.500 -0.610 0.000 2.082 57 R HA -0.208 4.132 4.340 0.000 0.000 0.234 57 R C 1.971 178.218 176.300 -0.090 0.000 1.136 57 R CA 1.891 57.868 56.100 -0.205 0.000 0.935 57 R CB -0.386 29.914 30.300 -0.001 0.000 0.842 57 R HN 0.286 nan 8.270 nan 0.000 0.430 58 Q N 0.254 119.979 119.800 -0.124 0.000 2.439 58 Q HA -0.125 4.215 4.340 0.000 0.000 0.211 58 Q C 1.862 177.801 176.000 -0.102 0.000 0.978 58 Q CA 0.721 56.465 55.803 -0.098 0.000 0.897 58 Q CB 0.043 28.720 28.738 -0.102 0.000 0.956 58 Q HN 0.350 nan 8.270 nan 0.000 0.483 59 L N -0.743 120.386 121.223 -0.157 0.000 2.116 59 L HA -0.075 4.265 4.340 0.000 0.000 0.200 59 L C 1.605 178.458 176.870 -0.028 0.000 1.084 59 L CA 1.372 56.135 54.840 -0.129 0.000 0.766 59 L CB -0.861 41.095 42.059 -0.171 0.000 0.930 59 L HN 0.380 nan 8.230 nan 0.000 0.453 60 W N 1.040 122.354 121.300 0.023 0.000 2.302 60 W HA -0.260 4.400 4.660 0.000 0.000 0.320 60 W C 2.722 179.252 176.519 0.017 0.000 1.241 60 W CA 1.043 58.387 57.345 -0.001 0.000 1.264 60 W CB -1.328 28.141 29.460 0.016 0.000 1.154 60 W HN 0.205 nan 8.180 nan 0.000 0.483 61 I N 0.523 121.245 120.570 0.254 0.000 2.248 61 I HA -0.332 3.838 4.170 0.000 0.000 0.248 61 I C 2.571 178.671 176.117 -0.028 0.000 1.107 61 I CA 1.632 62.977 61.300 0.076 0.000 1.373 61 I CB -0.863 37.051 38.000 -0.143 0.000 1.055 61 I HN -0.129 nan 8.210 nan 0.000 0.418 62 A N 1.472 124.280 122.820 -0.020 0.000 1.940 62 A HA -0.231 4.089 4.320 0.000 0.000 0.219 62 A C 2.296 179.884 177.584 0.007 0.000 1.176 62 A CA 2.015 54.033 52.037 -0.032 0.000 0.631 62 A CB -0.474 18.505 19.000 -0.035 0.000 0.814 62 A HN 0.529 nan 8.150 nan 0.000 0.446 63 R N -1.012 119.511 120.500 0.039 0.000 2.105 63 R HA 0.221 4.561 4.340 0.000 0.000 0.214 63 R C 1.730 178.055 176.300 0.043 0.000 1.091 63 R CA 0.629 56.740 56.100 0.018 0.000 1.007 63 R CB -0.548 29.746 30.300 -0.011 0.000 0.912 63 R HN 0.285 nan 8.270 nan 0.000 0.450 64 I N 2.785 123.432 120.570 0.128 0.000 2.113 64 I HA -0.324 3.846 4.170 0.000 0.000 0.242 64 I C 2.062 178.391 176.117 0.354 0.000 1.064 64 I CA 1.909 63.357 61.300 0.247 0.000 1.320 64 I CB -1.402 36.870 38.000 0.453 0.000 1.028 64 I HN 0.321 nan 8.210 nan 0.000 0.406 65 N N 1.072 119.995 118.700 0.372 0.000 2.142 65 N HA -0.101 4.639 4.740 0.000 0.000 0.186 65 N C 1.832 177.443 175.510 0.168 0.000 1.023 65 N CA 1.627 54.885 53.050 0.347 0.000 0.852 65 N CB -0.113 38.518 38.487 0.239 0.000 0.998 65 N HN 0.298 nan 8.380 nan 0.000 0.424 66 A N 0.113 122.990 122.820 0.096 0.000 1.940 66 A HA 0.010 4.330 4.320 0.000 0.000 0.219 66 A C 2.304 179.910 177.584 0.037 0.000 1.176 66 A CA 1.936 53.998 52.037 0.043 0.000 0.631 66 A CB -1.159 17.847 19.000 0.010 0.000 0.814 66 A HN 0.500 nan 8.150 nan 0.000 0.446 67 A N -0.364 122.476 122.820 0.034 0.000 1.855 67 A HA 0.325 4.645 4.320 0.000 0.000 0.213 67 A C 2.497 180.190 177.584 0.182 0.000 1.195 67 A CA 1.637 53.697 52.037 0.039 0.000 0.610 67 A CB -1.143 17.721 19.000 -0.226 0.000 0.837 67 A HN 1.105 nan 8.150 nan 0.000 0.444 68 A N -0.442 122.522 122.820 0.240 0.000 2.076 68 A HA -0.183 4.137 4.320 0.000 0.000 0.220 68 A C 2.126 179.670 177.584 -0.067 0.000 1.160 68 A CA 2.121 54.108 52.037 -0.083 0.000 0.653 68 A CB -0.445 18.285 19.000 -0.450 0.000 0.801 68 A HN 0.441 nan 8.150 nan 0.000 0.455 69 R N -0.657 119.858 120.500 0.024 0.000 2.115 69 R HA -0.093 4.247 4.340 0.000 0.000 0.226 69 R C 2.164 178.466 176.300 0.005 0.000 1.100 69 R CA 1.589 57.701 56.100 0.020 0.000 0.980 69 R CB -0.473 29.852 30.300 0.041 0.000 0.875 69 R HN 0.497 nan 8.270 nan 0.000 0.445 70 Q N 0.054 119.863 119.800 0.015 0.000 2.181 70 Q HA -0.090 4.250 4.340 0.000 0.000 0.205 70 Q C 0.097 176.092 176.000 -0.009 0.000 0.980 70 Q CA 1.607 57.416 55.803 0.011 0.000 0.862 70 Q CB -0.094 28.662 28.738 0.030 0.000 0.905 70 Q HN 0.372 nan 8.270 nan 0.000 0.429 71 N N -1.871 116.808 118.700 -0.035 0.000 2.477 71 N HA 0.334 5.074 4.740 0.000 0.000 0.284 71 N C 0.480 175.956 175.510 -0.056 0.000 1.353 71 N CA 0.716 53.727 53.050 -0.064 0.000 0.907 71 N CB -0.398 38.008 38.487 -0.134 0.000 1.096 71 N HN 0.111 nan 8.380 nan 0.000 0.479 72 G N -1.069 107.689 108.800 -0.070 0.000 3.899 72 G HA2 0.441 4.401 3.960 0.000 0.000 0.293 72 G HA3 0.441 4.401 3.960 0.000 0.000 0.293 72 G C -0.660 174.215 174.900 -0.042 0.000 1.054 72 G CA 0.175 45.248 45.100 -0.045 0.000 0.846 72 G HN 0.310 nan 8.290 nan 0.000 0.525 73 I N 1.106 121.637 120.570 -0.064 0.000 2.686 73 I HA 0.594 4.764 4.170 0.000 0.000 0.295 73 I C -0.146 175.969 176.117 -0.003 0.000 1.114 73 I CA -0.835 60.443 61.300 -0.036 0.000 1.038 73 I CB 2.301 40.263 38.000 -0.063 0.000 1.238 73 I HN 0.034 nan 8.210 nan 0.000 0.420 74 S N 5.494 121.235 115.700 0.069 0.000 2.654 74 S HA 0.292 4.762 4.470 0.000 0.000 0.283 74 S C 0.934 175.677 174.600 0.239 0.000 1.180 74 S CA -0.352 57.927 58.200 0.132 0.000 1.021 74 S CB 0.840 64.110 63.200 0.117 0.000 1.018 74 S HN 0.731 nan 8.310 nan 0.000 0.532 75 Y N 2.855 123.265 120.300 0.183 0.000 2.002 75 Y HA -0.328 4.222 4.550 0.000 0.000 0.268 75 Y C 2.487 178.504 175.900 0.196 0.000 1.177 75 Y CA 2.732 60.988 58.100 0.260 0.000 1.111 75 Y CB -1.153 37.415 38.460 0.180 0.000 0.952 75 Y HN 0.797 nan 8.280 nan 0.000 0.491 76 S N 0.437 116.319 115.700 0.303 0.000 2.414 76 S HA -0.359 4.111 4.470 0.000 0.000 0.238 76 S C 1.814 176.433 174.600 0.031 0.000 1.055 76 S CA 2.301 60.597 58.200 0.160 0.000 1.174 76 S CB -0.595 62.696 63.200 0.153 0.000 1.087 76 S HN 0.513 nan 8.310 nan 0.000 0.428 77 K N 0.189 120.629 120.400 0.066 0.000 2.155 77 K HA 0.063 4.383 4.320 0.000 0.000 0.203 77 K C 1.909 178.545 176.600 0.059 0.000 1.052 77 K CA 0.820 57.134 56.287 0.044 0.000 0.948 77 K CB -0.313 32.220 32.500 0.056 0.000 0.728 77 K HN 0.418 nan 8.250 nan 0.000 0.448 78 F N 2.223 122.116 119.950 -0.095 0.000 2.000 78 F HA -0.298 4.229 4.527 -0.000 0.000 0.296 78 F C 2.232 177.928 175.800 -0.173 0.000 1.159 78 F CA 1.139 59.066 58.000 -0.122 0.000 1.183 78 F CB -0.132 38.808 39.000 -0.100 0.000 0.959 78 F HN -0.097 nan 8.300 nan 0.000 0.490 79 I N 1.475 121.675 120.570 -0.616 0.000 2.315 79 I HA -0.352 3.818 4.170 0.000 0.000 0.251 79 I C 1.978 177.870 176.117 -0.374 0.000 1.125 79 I CA 2.121 62.994 61.300 -0.711 0.000 1.392 79 I CB -1.422 36.104 38.000 -0.791 0.000 1.065 79 I HN 0.525 nan 8.210 nan 0.000 0.424 80 N N 0.477 119.038 118.700 -0.231 0.000 2.006 80 N HA -0.179 4.561 4.740 0.000 0.000 0.196 80 N C 2.065 177.508 175.510 -0.111 0.000 1.057 80 N CA 1.754 54.730 53.050 -0.123 0.000 0.853 80 N CB -0.426 38.026 38.487 -0.057 0.000 1.051 80 N HN 0.385 nan 8.380 nan 0.000 0.423 81 G N 1.657 110.408 108.800 -0.082 0.000 2.476 81 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 81 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 81 G C 1.706 176.546 174.900 -0.100 0.000 1.164 81 G CA 0.780 45.845 45.100 -0.057 0.000 0.768 81 G HN 0.297 nan 8.290 nan 0.000 0.560 82 L N 0.314 121.422 121.223 -0.192 0.000 2.051 82 L HA -0.219 4.121 4.340 0.000 0.000 0.214 82 L C 2.805 179.576 176.870 -0.165 0.000 1.076 82 L CA 1.992 56.689 54.840 -0.239 0.000 0.758 82 L CB -0.356 41.416 42.059 -0.478 0.000 0.890 82 L HN 0.306 nan 8.230 nan 0.000 0.433 83 K N 0.657 120.962 120.400 -0.158 0.000 1.984 83 K HA -0.147 4.173 4.320 0.000 0.000 0.209 83 K C 1.983 178.539 176.600 -0.073 0.000 1.046 83 K CA 1.458 57.680 56.287 -0.107 0.000 0.934 83 K CB -0.165 32.277 32.500 -0.098 0.000 0.717 83 K HN 0.059 nan 8.250 nan 0.000 0.438 84 K N 0.673 121.034 120.400 -0.065 0.000 2.034 84 K HA -0.110 4.210 4.320 0.000 0.000 0.214 84 K C 0.746 177.322 176.600 -0.041 0.000 1.051 84 K CA 1.192 57.453 56.287 -0.044 0.000 0.931 84 K CB -0.667 31.812 32.500 -0.036 0.000 0.715 84 K HN 0.301 nan 8.250 nan 0.000 0.446 85 A N 2.413 125.205 122.820 -0.047 0.000 2.594 85 A HA -0.013 4.307 4.320 0.000 0.000 0.291 85 A C 0.346 177.906 177.584 -0.039 0.000 1.374 85 A CA 0.403 52.416 52.037 -0.039 0.000 1.025 85 A CB -0.581 18.394 19.000 -0.042 0.000 1.072 85 A HN 0.294 nan 8.150 nan 0.000 0.555 86 S N 1.996 117.678 115.700 -0.031 0.000 3.449 86 S HA -0.144 4.326 4.470 0.000 0.000 0.195 86 S C 1.279 175.860 174.600 -0.032 0.000 0.539 86 S CA 0.709 58.893 58.200 -0.027 0.000 1.393 86 S CB -1.755 61.432 63.200 -0.021 0.000 1.019 86 S HN 1.879 nan 8.310 nan 0.000 0.333 87 V N 0.598 120.490 119.914 -0.038 0.000 0.673 87 V HA -0.390 3.730 4.120 0.000 0.000 0.092 87 V C 0.687 176.749 176.094 -0.054 0.000 1.045 87 V CA 1.861 64.136 62.300 -0.042 0.000 3.154 87 V CB -1.738 30.066 31.823 -0.032 0.000 0.336 87 V HN 1.288 nan 8.190 nan 0.000 0.309 88 E N 0.170 120.343 120.200 -0.045 0.000 5.927 88 E HA -0.207 4.143 4.350 0.000 0.000 0.230 88 E C 0.116 176.679 176.600 -0.062 0.000 1.566 88 E CA 0.748 57.118 56.400 -0.049 0.000 1.286 88 E CB -0.520 29.147 29.700 -0.055 0.000 0.975 88 E HN 0.619 nan 8.360 nan 0.000 0.314 89 I N 3.450 123.990 120.570 -0.050 0.000 2.479 89 I HA -0.056 4.114 4.170 0.000 0.000 0.226 89 I C 1.696 177.776 176.117 -0.062 0.000 1.060 89 I CA 1.460 62.727 61.300 -0.055 0.000 1.380 89 I CB -1.444 36.530 38.000 -0.042 0.000 1.192 89 I HN 0.734 nan 8.210 nan 0.000 0.411 90 D N -0.243 120.126 120.400 -0.051 0.000 2.978 90 D HA -0.225 4.415 4.640 0.000 0.000 0.205 90 D C 0.739 176.991 176.300 -0.080 0.000 1.093 90 D CA 1.360 55.330 54.000 -0.050 0.000 1.006 90 D CB -0.463 40.323 40.800 -0.023 0.000 1.116 90 D HN 0.355 nan 8.370 nan 0.000 0.419 91 R N -1.411 119.038 120.500 -0.085 0.000 3.699 91 R HA -0.318 4.022 4.340 0.000 0.000 0.539 91 R C 0.400 176.634 176.300 -0.110 0.000 0.241 91 R CA 2.004 58.042 56.100 -0.104 0.000 1.674 91 R CB -0.492 29.712 30.300 -0.160 0.000 0.975 91 R HN 0.234 nan 8.270 nan 0.000 0.578 92 K N -0.353 119.958 120.400 -0.149 0.000 2.412 92 K HA 0.229 4.549 4.320 0.000 0.000 0.202 92 K C 1.552 177.894 176.600 -0.429 0.000 1.102 92 K CA 0.641 56.884 56.287 -0.073 0.000 1.027 92 K CB 0.403 33.015 32.500 0.187 0.000 0.931 92 K HN 0.445 nan 8.250 nan 0.000 0.557 93 I N 0.175 120.197 120.570 -0.913 0.000 2.685 93 I HA -0.094 4.076 4.170 0.000 0.000 0.251 93 I C 1.208 176.884 176.117 -0.735 0.000 1.102 93 I CA 0.484 60.808 61.300 -1.627 0.000 1.442 93 I CB 0.305 37.198 38.000 -1.845 0.000 1.194 93 I HN -0.003 nan 8.210 nan 0.000 0.448 94 L N 1.806 122.763 121.223 -0.443 0.000 2.353 94 L HA -0.081 4.259 4.340 0.000 0.000 0.220 94 L C 2.559 179.331 176.870 -0.164 0.000 1.133 94 L CA 1.589 56.289 54.840 -0.234 0.000 0.798 94 L CB -1.836 40.133 42.059 -0.150 0.000 0.922 94 L HN 0.382 nan 8.230 nan 0.000 0.445 95 A N 0.349 123.061 122.820 -0.180 0.000 2.258 95 A HA -0.153 4.167 4.320 0.000 0.000 0.206 95 A C 1.652 179.159 177.584 -0.128 0.000 1.222 95 A CA 0.882 52.883 52.037 -0.059 0.000 0.822 95 A CB -0.806 18.203 19.000 0.014 0.000 0.804 95 A HN 0.578 nan 8.150 nan 0.000 0.483 96 D N 0.085 120.373 120.400 -0.187 0.000 2.371 96 D HA -0.135 4.505 4.640 0.000 0.000 0.221 96 D C 1.360 177.561 176.300 -0.165 0.000 0.986 96 D CA 0.811 54.694 54.000 -0.194 0.000 0.899 96 D CB -0.677 40.015 40.800 -0.179 0.000 0.902 96 D HN 0.648 nan 8.370 nan 0.000 0.530 97 I N -3.415 117.104 120.570 -0.085 0.000 3.294 97 I HA 0.090 4.260 4.170 0.000 0.000 0.287 97 I C 1.559 177.632 176.117 -0.073 0.000 1.328 97 I CA 0.593 61.890 61.300 -0.005 0.000 1.375 97 I CB -0.344 37.699 38.000 0.072 0.000 1.045 97 I HN 0.091 nan 8.210 nan 0.000 0.522 98 A N 0.482 123.109 122.820 -0.320 0.000 2.348 98 A HA 0.346 4.666 4.320 0.000 0.000 0.224 98 A C 1.954 179.299 177.584 -0.398 0.000 1.227 98 A CA 0.253 51.905 52.037 -0.641 0.000 0.885 98 A CB 0.039 18.152 19.000 -1.478 0.000 0.933 98 A HN 0.330 nan 8.150 nan 0.000 0.506 99 V N -1.529 118.174 119.914 -0.352 0.000 2.690 99 V HA 0.239 4.359 4.120 0.000 0.000 0.240 99 V C 0.595 176.432 176.094 -0.429 0.000 1.078 99 V CA 0.724 62.742 62.300 -0.470 0.000 1.102 99 V CB -0.443 30.951 31.823 -0.715 0.000 0.800 99 V HN 0.430 nan 8.190 nan 0.000 0.479 100 F N 0.078 119.996 119.950 -0.054 0.000 2.507 100 F HA 0.481 5.008 4.527 0.000 0.000 0.327 100 F C 0.586 176.378 175.800 -0.015 0.000 1.068 100 F CA -0.505 57.478 58.000 -0.028 0.000 0.965 100 F CB 1.196 40.180 39.000 -0.026 0.000 1.192 100 F HN 0.061 nan 8.300 nan 0.000 0.476 101 D N 1.663 122.187 120.400 0.207 0.000 2.697 101 D HA -0.225 4.415 4.640 0.000 0.000 0.238 101 D C 1.119 177.487 176.300 0.113 0.000 1.152 101 D CA 0.676 54.751 54.000 0.126 0.000 0.666 101 D CB -0.547 40.321 40.800 0.112 0.000 1.037 101 D HN 0.725 nan 8.370 nan 0.000 0.423 102 K N -0.493 119.965 120.400 0.098 0.000 2.218 102 K HA -0.180 4.140 4.320 0.000 0.000 0.205 102 K C 2.009 178.696 176.600 0.145 0.000 1.046 102 K CA 1.659 58.003 56.287 0.095 0.000 0.933 102 K CB 0.093 32.632 32.500 0.064 0.000 0.728 102 K HN 0.281 nan 8.250 nan 0.000 0.454 103 V N 1.219 121.197 119.914 0.106 0.000 2.287 103 V HA -0.208 3.912 4.120 0.000 0.000 0.248 103 V C 1.523 177.684 176.094 0.112 0.000 1.053 103 V CA 1.486 63.839 62.300 0.088 0.000 1.027 103 V CB -0.995 30.864 31.823 0.060 0.000 0.646 103 V HN 0.423 nan 8.190 nan 0.000 0.447 104 A N -0.924 121.972 122.820 0.127 0.000 2.455 104 A HA 0.331 4.651 4.320 0.000 0.000 0.244 104 A C 0.979 178.733 177.584 0.282 0.000 1.099 104 A CA 0.490 52.616 52.037 0.147 0.000 0.786 104 A CB -0.398 18.681 19.000 0.130 0.000 1.051 104 A HN 1.071 nan 8.150 nan 0.000 0.508 105 F N -0.702 119.273 119.950 0.041 0.000 2.563 105 F HA -0.349 4.178 4.527 0.000 0.000 0.667 105 F C 1.430 177.256 175.800 0.044 0.000 0.490 105 F CA 2.980 61.022 58.000 0.070 0.000 0.776 105 F CB -1.848 37.190 39.000 0.064 0.000 1.646 105 F HN 0.569 nan 8.300 nan 0.000 0.262 106 T N 1.133 115.600 114.554 -0.145 0.000 2.849 106 T HA -0.010 4.340 4.350 0.000 0.000 0.270 106 T C 1.947 176.496 174.700 -0.251 0.000 1.066 106 T CA 1.860 63.780 62.100 -0.300 0.000 1.130 106 T CB -0.684 68.174 68.868 -0.017 0.000 0.864 106 T HN 0.740 nan 8.240 nan 0.000 0.481 107 A N 0.955 123.698 122.820 -0.128 0.000 1.903 107 A HA 0.191 4.511 4.320 0.000 0.000 0.213 107 A C 2.206 179.738 177.584 -0.086 0.000 1.185 107 A CA 0.627 52.616 52.037 -0.079 0.000 0.628 107 A CB -0.643 18.343 19.000 -0.024 0.000 0.830 107 A HN 0.454 nan 8.150 nan 0.000 0.446 108 L N 0.026 121.201 121.223 -0.079 0.000 2.129 108 L HA -0.220 4.120 4.340 0.000 0.000 0.212 108 L C 2.452 179.340 176.870 0.030 0.000 1.087 108 L CA 1.034 55.870 54.840 -0.006 0.000 0.757 108 L CB -0.688 41.417 42.059 0.076 0.000 0.896 108 L HN 0.261 nan 8.230 nan 0.000 0.434 109 V N -0.352 119.467 119.914 -0.159 0.000 2.255 109 V HA -0.305 3.815 4.120 0.000 0.000 0.247 109 V C 2.432 178.493 176.094 -0.056 0.000 1.051 109 V CA 2.030 64.218 62.300 -0.187 0.000 1.018 109 V CB -0.544 31.006 31.823 -0.455 0.000 0.641 109 V HN 0.394 nan 8.190 nan 0.000 0.445 110 E N 0.203 120.356 120.200 -0.077 0.000 2.038 110 E HA -0.240 4.110 4.350 0.000 0.000 0.195 110 E C 2.136 178.726 176.600 -0.016 0.000 1.000 110 E CA 1.397 57.770 56.400 -0.044 0.000 0.803 110 E CB -0.481 29.193 29.700 -0.045 0.000 0.750 110 E HN 0.412 nan 8.360 nan 0.000 0.448 111 K N 0.589 120.981 120.400 -0.012 0.000 2.144 111 K HA -0.190 4.130 4.320 0.000 0.000 0.209 111 K C 1.708 178.305 176.600 -0.004 0.000 1.047 111 K CA 1.679 57.961 56.287 -0.009 0.000 0.927 111 K CB -0.598 31.895 32.500 -0.011 0.000 0.716 111 K HN 0.170 nan 8.250 nan 0.000 0.454 112 A N 0.426 123.259 122.820 0.023 0.000 1.835 112 A HA -0.105 4.215 4.320 0.000 0.000 0.213 112 A C 1.931 179.528 177.584 0.022 0.000 1.210 112 A CA 1.676 53.729 52.037 0.027 0.000 0.605 112 A CB -0.534 18.535 19.000 0.116 0.000 0.860 112 A HN 0.335 nan 8.150 nan 0.000 0.447 113 K N 0.057 120.474 120.400 0.029 0.000 2.032 113 K HA -0.257 4.063 4.320 0.000 0.000 0.218 113 K C 2.289 178.889 176.600 -0.001 0.000 1.054 113 K CA 1.684 57.976 56.287 0.009 0.000 0.941 113 K CB -0.577 31.917 32.500 -0.010 0.000 0.720 113 K HN 0.453 nan 8.250 nan 0.000 0.449 114 A N 1.525 124.341 122.820 -0.007 0.000 1.859 114 A HA -0.259 4.061 4.320 0.000 0.000 0.218 114 A C 2.454 180.033 177.584 -0.008 0.000 1.209 114 A CA 2.573 54.605 52.037 -0.009 0.000 0.639 114 A CB -1.288 17.705 19.000 -0.011 0.000 0.835 114 A HN 0.433 nan 8.150 nan 0.000 0.450 115 A N -0.836 121.978 122.820 -0.010 0.000 2.032 115 A HA -0.038 4.282 4.320 0.000 0.000 0.221 115 A C 1.721 179.299 177.584 -0.011 0.000 1.165 115 A CA 1.486 53.516 52.037 -0.013 0.000 0.645 115 A CB -0.646 18.343 19.000 -0.019 0.000 0.807 115 A HN 0.511 nan 8.150 nan 0.000 0.453 116 L N -0.824 120.395 121.223 -0.007 0.000 2.779 116 L HA 0.402 4.742 4.340 0.000 0.000 0.239 116 L C 0.605 177.473 176.870 -0.003 0.000 1.245 116 L CA 0.156 54.994 54.840 -0.003 0.000 1.064 116 L CB -0.794 41.267 42.059 0.003 0.000 1.350 116 L HN 0.492 nan 8.230 nan 0.000 0.455 117 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 52.034 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486