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 2qbe_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 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N 1.041 121.536 120.500 -0.008 0.000 2.343 2 R HA 0.391 4.731 4.340 -0.000 0.000 0.326 2 R C -0.578 175.715 176.300 -0.011 0.000 1.055 2 R CA 0.116 56.210 56.100 -0.010 0.000 0.961 2 R CB 0.318 30.613 30.300 -0.010 0.000 0.978 2 R HN 0.175 nan 8.270 nan 0.000 0.443 3 V N 7.477 127.383 119.914 -0.013 0.000 2.439 3 V HA -0.040 4.080 4.120 -0.000 0.000 0.271 3 V C 1.087 177.170 176.094 -0.019 0.000 1.040 3 V CA -0.085 62.206 62.300 -0.015 0.000 1.002 3 V CB 0.884 32.697 31.823 -0.015 0.000 1.000 3 V HN 0.901 nan 8.190 nan 0.000 0.477 4 K N 4.834 125.223 120.400 -0.019 0.000 2.090 4 K HA -0.269 4.051 4.320 -0.000 0.000 0.218 4 K C 1.013 177.596 176.600 -0.028 0.000 1.055 4 K CA 1.778 58.052 56.287 -0.022 0.000 0.941 4 K CB -0.269 32.218 32.500 -0.021 0.000 0.722 4 K HN 0.549 nan 8.250 nan 0.000 0.458 5 R N 1.375 121.855 120.500 -0.032 0.000 2.730 5 R HA -0.211 4.129 4.340 -0.000 0.000 0.290 5 R C 0.010 176.278 176.300 -0.054 0.000 0.964 5 R CA 0.361 56.435 56.100 -0.043 0.000 0.782 5 R CB -1.412 28.863 30.300 -0.042 0.000 2.060 5 R HN 0.749 nan 8.270 nan 0.000 0.503 6 G N 0.385 109.150 108.800 -0.057 0.000 2.938 6 G HA2 0.066 4.026 3.960 -0.000 0.000 0.144 6 G HA3 0.066 4.026 3.960 -0.000 0.000 0.144 6 G C 0.914 175.773 174.900 -0.070 0.000 1.366 6 G CA 0.180 45.241 45.100 -0.064 0.000 0.852 6 G HN 0.515 nan 8.290 nan 0.000 0.638 7 V N 0.913 120.797 119.914 -0.050 0.000 2.317 7 V HA -0.192 3.928 4.120 -0.000 0.000 0.251 7 V C 2.687 178.750 176.094 -0.052 0.000 1.065 7 V CA 2.228 64.502 62.300 -0.043 0.000 1.049 7 V CB -0.989 30.817 31.823 -0.029 0.000 0.651 7 V HN 0.284 nan 8.190 nan 0.000 0.450 8 I N 1.655 122.193 120.570 -0.053 0.000 2.208 8 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 8 I C 2.808 178.872 176.117 -0.088 0.000 1.097 8 I CA 1.941 63.209 61.300 -0.053 0.000 1.363 8 I CB -1.062 36.911 38.000 -0.044 0.000 1.051 8 I HN 0.351 nan 8.210 nan 0.000 0.413 9 A N 1.531 124.268 122.820 -0.138 0.000 1.824 9 A HA -0.229 4.091 4.320 -0.000 0.000 0.215 9 A C 2.227 179.620 177.584 -0.320 0.000 1.209 9 A CA 2.024 53.902 52.037 -0.266 0.000 0.614 9 A CB -0.903 17.920 19.000 -0.295 0.000 0.852 9 A HN 0.521 nan 8.150 nan 0.000 0.447 10 R N 0.181 120.543 120.500 -0.230 0.000 2.387 10 R HA 0.273 4.613 4.340 -0.000 0.000 0.203 10 R C 1.118 177.399 176.300 -0.032 0.000 1.121 10 R CA 1.187 57.218 56.100 -0.114 0.000 1.129 10 R CB -0.495 29.770 30.300 -0.059 0.000 0.905 10 R HN 0.357 nan 8.270 nan 0.000 0.477 11 A N 1.869 124.662 122.820 -0.046 0.000 1.963 11 A HA 0.016 4.336 4.320 -0.000 0.000 0.211 11 A C 1.997 179.595 177.584 0.024 0.000 1.380 11 A CA 0.278 52.311 52.037 -0.007 0.000 0.690 11 A CB -0.236 18.754 19.000 -0.017 0.000 1.060 11 A HN 0.463 nan 8.150 nan 0.000 0.498 12 R N -0.675 119.836 120.500 0.019 0.000 2.241 12 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 12 R C 1.644 178.031 176.300 0.145 0.000 1.101 12 R CA 1.696 57.841 56.100 0.074 0.000 0.995 12 R CB -0.753 29.590 30.300 0.072 0.000 0.870 12 R HN 0.739 nan 8.270 nan 0.000 0.463 13 H N 0.503 119.513 119.070 -0.099 0.000 2.403 13 H HA 0.057 4.613 4.556 -0.000 0.000 0.298 13 H C 1.629 176.940 175.328 -0.029 0.000 1.059 13 H CA 0.910 56.828 56.048 -0.217 0.000 1.363 13 H CB 0.324 29.877 29.762 -0.348 0.000 1.410 13 H HN 0.194 nan 8.280 nan 0.000 0.528 14 K N 1.024 121.486 120.400 0.104 0.000 2.103 14 K HA -0.124 4.196 4.320 -0.000 0.000 0.204 14 K C 2.216 178.850 176.600 0.057 0.000 1.052 14 K CA 0.765 57.089 56.287 0.063 0.000 0.945 14 K CB 0.182 32.705 32.500 0.039 0.000 0.722 14 K HN 0.088 nan 8.250 nan 0.000 0.443 15 K N 0.904 121.343 120.400 0.065 0.000 1.977 15 K HA -0.222 4.098 4.320 -0.000 0.000 0.218 15 K C 1.955 178.583 176.600 0.048 0.000 1.051 15 K CA 1.835 58.151 56.287 0.048 0.000 0.953 15 K CB -0.228 32.306 32.500 0.056 0.000 0.727 15 K HN -0.057 nan 8.250 nan 0.000 0.445 16 I N 1.504 122.134 120.570 0.101 0.000 2.091 16 I HA -0.256 3.914 4.170 -0.000 0.000 0.239 16 I C 1.361 177.517 176.117 0.065 0.000 1.061 16 I CA 0.880 62.231 61.300 0.085 0.000 1.317 16 I CB -0.574 37.602 38.000 0.294 0.000 1.031 16 I HN 0.267 nan 8.210 nan 0.000 0.401 17 L N 1.264 122.560 121.223 0.121 0.000 2.450 17 L HA 0.023 4.363 4.340 -0.000 0.000 0.256 17 L C 0.964 177.838 176.870 0.007 0.000 1.374 17 L CA 1.021 55.902 54.840 0.068 0.000 1.210 17 L CB -1.308 40.800 42.059 0.082 0.000 1.394 17 L HN 0.341 nan 8.230 nan 0.000 0.438 18 K N -0.252 120.124 120.400 -0.040 0.000 2.623 18 K HA -0.007 4.313 4.320 -0.000 0.000 0.162 18 K C 1.079 177.607 176.600 -0.121 0.000 2.231 18 K CA 0.253 56.501 56.287 -0.065 0.000 1.364 18 K CB -0.226 32.255 32.500 -0.031 0.000 2.500 18 K HN 0.394 nan 8.250 nan 0.000 0.525 19 Q N 0.518 120.253 119.800 -0.108 0.000 2.439 19 Q HA 0.048 4.388 4.340 -0.000 0.000 0.211 19 Q C 1.074 176.906 176.000 -0.280 0.000 0.978 19 Q CA 1.165 56.891 55.803 -0.129 0.000 0.897 19 Q CB 0.161 28.852 28.738 -0.077 0.000 0.956 19 Q HN 0.349 nan 8.270 nan 0.000 0.483 20 A N 0.625 123.224 122.820 -0.368 0.000 2.462 20 A HA 0.082 4.402 4.320 -0.000 0.000 0.261 20 A C 0.093 177.116 177.584 -0.935 0.000 1.323 20 A CA -0.281 51.254 52.037 -0.837 0.000 0.913 20 A CB 0.221 19.073 19.000 -0.247 0.000 1.028 20 A HN -0.096 nan 8.150 nan 0.000 0.511 21 K N -0.077 119.984 120.400 -0.565 0.000 2.350 21 K HA 0.363 4.683 4.320 -0.000 0.000 0.279 21 K C 1.149 177.571 176.600 -0.295 0.000 1.027 21 K CA 0.980 57.076 56.287 -0.318 0.000 0.969 21 K CB 0.873 33.273 32.500 -0.167 0.000 0.954 21 K HN 0.755 nan 8.250 nan 0.000 0.474 22 G N 2.527 111.269 108.800 -0.097 0.000 2.194 22 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.236 22 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.236 22 G C 0.029 175.082 174.900 0.256 0.000 0.987 22 G CA -0.222 44.914 45.100 0.060 0.000 0.635 22 G HN 0.597 nan 8.290 nan 0.000 0.520 23 Y N -0.541 119.794 120.300 0.058 0.000 2.301 23 Y HA 0.506 5.056 4.550 -0.000 0.000 0.328 23 Y C 0.912 176.887 175.900 0.125 0.000 1.242 23 Y CA -1.173 56.974 58.100 0.079 0.000 1.323 23 Y CB 0.607 39.096 38.460 0.049 0.000 1.266 23 Y HN 0.186 nan 8.280 nan 0.000 0.527 24 Y N 1.138 121.536 120.300 0.164 0.000 2.316 24 Y HA 0.471 5.021 4.550 -0.000 0.000 0.324 24 Y C 0.680 176.627 175.900 0.079 0.000 1.267 24 Y CA -0.018 58.136 58.100 0.089 0.000 1.311 24 Y CB 0.572 39.060 38.460 0.047 0.000 1.267 24 Y HN 0.859 nan 8.280 nan 0.000 0.516 25 G N 2.161 110.384 108.800 -0.961 0.000 2.578 25 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.275 25 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.275 25 G C 0.872 175.619 174.900 -0.255 0.000 1.271 25 G CA 0.674 45.324 45.100 -0.750 0.000 0.941 25 G HN 1.581 nan 8.290 nan 0.000 0.564 26 A N -0.548 122.167 122.820 -0.175 0.000 2.070 26 A HA -0.001 4.319 4.320 -0.000 0.000 0.220 26 A C 2.371 179.950 177.584 -0.009 0.000 1.159 26 A CA 2.031 54.027 52.037 -0.069 0.000 0.656 26 A CB -0.407 18.561 19.000 -0.053 0.000 0.800 26 A HN 0.690 nan 8.150 nan 0.000 0.453 27 R N -0.280 120.227 120.500 0.012 0.000 2.226 27 R HA -0.117 4.223 4.340 -0.000 0.000 0.246 27 R C 1.422 177.828 176.300 0.178 0.000 1.161 27 R CA 1.565 57.745 56.100 0.134 0.000 0.997 27 R CB -0.265 30.147 30.300 0.186 0.000 0.870 27 R HN 0.505 nan 8.270 nan 0.000 0.465 28 S N -0.371 115.382 115.700 0.089 0.000 2.554 28 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 28 S C 0.273 174.880 174.600 0.011 0.000 1.050 28 S CA -0.270 57.949 58.200 0.031 0.000 0.927 28 S CB 0.625 63.847 63.200 0.037 0.000 0.859 28 S HN 0.355 nan 8.310 nan 0.000 0.494 29 R N 1.030 121.537 120.500 0.012 0.000 2.494 29 R HA 0.794 5.134 4.340 -0.000 0.000 0.284 29 R C -0.839 175.470 176.300 0.014 0.000 1.525 29 R CA -0.313 55.793 56.100 0.009 0.000 1.460 29 R CB 0.824 31.125 30.300 0.001 0.000 1.134 29 R HN 0.060 nan 8.270 nan 0.000 0.592 30 V N 1.181 121.115 119.914 0.034 0.000 3.251 30 V HA 0.051 4.171 4.120 -0.000 0.000 0.279 30 V C -1.590 174.563 176.094 0.099 0.000 1.938 30 V CA -0.491 61.838 62.300 0.049 0.000 0.956 30 V CB 1.257 33.095 31.823 0.026 0.000 1.212 30 V HN 0.507 nan 8.190 nan 0.000 0.469 31 Y N 0.328 120.584 120.300 -0.074 0.000 3.087 31 Y HA 0.424 4.974 4.550 -0.000 0.000 0.227 31 Y C 2.095 177.979 175.900 -0.027 0.000 1.015 31 Y CA 1.425 59.458 58.100 -0.113 0.000 1.399 31 Y CB 0.122 38.358 38.460 -0.373 0.000 1.483 31 Y HN 0.537 nan 8.280 nan 0.000 0.420 32 R N 0.144 120.558 120.500 -0.143 0.000 2.154 32 R HA -0.170 4.170 4.340 -0.000 0.000 0.248 32 R C 2.048 178.252 176.300 -0.161 0.000 1.155 32 R CA 2.235 58.207 56.100 -0.213 0.000 0.979 32 R CB -0.485 29.772 30.300 -0.072 0.000 0.869 32 R HN 0.460 nan 8.270 nan 0.000 0.452 33 V N -2.419 117.448 119.914 -0.078 0.000 2.922 33 V HA 0.303 4.423 4.120 -0.000 0.000 0.242 33 V C 1.480 177.583 176.094 0.014 0.000 1.094 33 V CA 0.928 63.212 62.300 -0.027 0.000 1.106 33 V CB 0.234 32.047 31.823 -0.016 0.000 0.799 33 V HN 0.141 nan 8.190 nan 0.000 0.474 34 A N -1.149 121.683 122.820 0.019 0.000 2.223 34 A HA 0.288 4.608 4.320 -0.000 0.000 0.222 34 A C 1.332 178.947 177.584 0.052 0.000 1.317 34 A CA 1.188 53.266 52.037 0.068 0.000 0.985 34 A CB -0.985 18.057 19.000 0.070 0.000 0.858 34 A HN 0.841 nan 8.150 nan 0.000 0.496 35 F N -1.293 118.551 119.950 -0.177 0.000 2.334 35 F HA 0.114 4.641 4.527 0.000 0.000 0.269 35 F C 1.866 177.589 175.800 -0.128 0.000 0.879 35 F CA 0.618 58.481 58.000 -0.228 0.000 1.102 35 F CB -0.151 38.518 39.000 -0.552 0.000 1.032 35 F HN 0.236 nan 8.300 nan 0.000 0.782 36 Q N 0.891 120.834 119.800 0.239 0.000 2.443 36 Q HA -0.087 4.253 4.340 -0.000 0.000 0.213 36 Q C 1.995 178.014 176.000 0.031 0.000 0.982 36 Q CA 1.110 56.993 55.803 0.133 0.000 0.894 36 Q CB -0.281 28.488 28.738 0.051 0.000 0.947 36 Q HN 0.515 nan 8.270 nan 0.000 0.480 37 A N 0.459 123.301 122.820 0.037 0.000 1.843 37 A HA -0.074 4.246 4.320 -0.000 0.000 0.213 37 A C 2.326 179.936 177.584 0.043 0.000 1.202 37 A CA 0.862 52.916 52.037 0.028 0.000 0.607 37 A CB -0.665 18.412 19.000 0.129 0.000 0.847 37 A HN 0.168 nan 8.150 nan 0.000 0.445 38 V N 1.185 121.134 119.914 0.059 0.000 2.252 38 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 38 V C 2.472 178.521 176.094 -0.076 0.000 1.056 38 V CA 2.031 64.333 62.300 0.004 0.000 1.022 38 V CB -0.895 30.836 31.823 -0.154 0.000 0.641 38 V HN 0.508 nan 8.190 nan 0.000 0.445 39 I N -0.383 120.089 120.570 -0.163 0.000 2.074 39 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 39 I C 2.630 178.685 176.117 -0.104 0.000 1.037 39 I CA 1.979 63.202 61.300 -0.129 0.000 1.301 39 I CB -1.226 36.736 38.000 -0.064 0.000 1.016 39 I HN 0.347 nan 8.210 nan 0.000 0.400 40 K N 0.720 121.049 120.400 -0.119 0.000 2.034 40 K HA -0.201 4.119 4.320 -0.000 0.000 0.214 40 K C 2.157 178.659 176.600 -0.163 0.000 1.051 40 K CA 1.923 58.071 56.287 -0.232 0.000 0.931 40 K CB -0.627 31.733 32.500 -0.233 0.000 0.715 40 K HN 0.405 nan 8.250 nan 0.000 0.446 41 A N 0.485 123.307 122.820 0.003 0.000 1.917 41 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 41 A C 2.442 180.084 177.584 0.096 0.000 1.182 41 A CA 2.440 54.550 52.037 0.123 0.000 0.633 41 A CB -1.150 17.937 19.000 0.144 0.000 0.819 41 A HN 0.471 nan 8.150 nan 0.000 0.448 42 G N -1.155 107.663 108.800 0.029 0.000 2.432 42 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.219 42 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.219 42 G C 1.595 176.523 174.900 0.047 0.000 1.135 42 G CA 0.990 46.107 45.100 0.029 0.000 0.767 42 G HN 0.696 nan 8.290 nan 0.000 0.550 43 Q N -0.889 118.903 119.800 -0.013 0.000 2.123 43 Q HA 0.043 4.383 4.340 -0.000 0.000 0.196 43 Q C 2.226 178.280 176.000 0.091 0.000 0.958 43 Q CA 0.719 56.516 55.803 -0.010 0.000 0.841 43 Q CB -0.251 28.399 28.738 -0.148 0.000 0.915 43 Q HN 0.657 nan 8.270 nan 0.000 0.455 44 Y N 0.807 121.130 120.300 0.038 0.000 2.207 44 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 44 Y C 2.501 178.417 175.900 0.027 0.000 1.156 44 Y CA 0.369 58.481 58.100 0.020 0.000 1.182 44 Y CB -0.003 38.453 38.460 -0.008 0.000 0.979 44 Y HN 0.209 nan 8.280 nan 0.000 0.521 45 A N -0.396 122.551 122.820 0.211 0.000 1.840 45 A HA -0.265 4.055 4.320 -0.000 0.000 0.214 45 A C 1.907 179.565 177.584 0.124 0.000 1.198 45 A CA 1.453 53.569 52.037 0.133 0.000 0.608 45 A CB -1.448 17.622 19.000 0.118 0.000 0.839 45 A HN 0.597 nan 8.150 nan 0.000 0.443 46 Y N 0.336 120.658 120.300 0.036 0.000 2.315 46 Y HA -0.205 4.345 4.550 -0.000 0.000 0.288 46 Y C 2.453 178.366 175.900 0.022 0.000 1.154 46 Y CA 2.095 60.207 58.100 0.021 0.000 1.229 46 Y CB -0.127 38.339 38.460 0.010 0.000 0.980 46 Y HN 0.288 nan 8.280 nan 0.000 0.540 47 R N -0.230 120.346 120.500 0.127 0.000 2.127 47 R HA -0.083 4.257 4.340 -0.000 0.000 0.217 47 R C 0.912 177.201 176.300 -0.019 0.000 1.074 47 R CA 1.513 57.649 56.100 0.061 0.000 0.991 47 R CB -0.026 30.365 30.300 0.152 0.000 0.895 47 R HN 0.312 nan 8.270 nan 0.000 0.450 48 D N -0.276 120.120 120.400 -0.006 0.000 2.346 48 D HA -0.013 4.627 4.640 -0.000 0.000 0.206 48 D C 1.585 177.832 176.300 -0.088 0.000 1.001 48 D CA 0.394 54.361 54.000 -0.054 0.000 0.871 48 D CB 0.062 40.836 40.800 -0.044 0.000 0.943 48 D HN 0.007 nan 8.370 nan 0.000 0.518 49 R N 0.310 120.754 120.500 -0.092 0.000 2.241 49 R HA 0.011 4.351 4.340 -0.000 0.000 0.224 49 R C 1.350 177.572 176.300 -0.129 0.000 1.101 49 R CA 0.948 56.987 56.100 -0.102 0.000 0.995 49 R CB 0.167 30.396 30.300 -0.118 0.000 0.870 49 R HN -0.060 nan 8.270 nan 0.000 0.463 50 R N -1.646 118.761 120.500 -0.156 0.000 2.307 50 R HA 0.187 4.527 4.340 -0.000 0.000 0.200 50 R C 1.571 177.800 176.300 -0.117 0.000 0.893 50 R CA 0.413 56.429 56.100 -0.139 0.000 1.042 50 R CB 0.320 30.520 30.300 -0.167 0.000 1.059 50 R HN 0.204 nan 8.270 nan 0.000 0.530 51 Q N -0.173 119.551 119.800 -0.126 0.000 2.302 51 Q HA 0.087 4.427 4.340 -0.000 0.000 0.202 51 Q C 1.797 177.672 176.000 -0.209 0.000 0.936 51 Q CA 0.490 56.207 55.803 -0.144 0.000 0.886 51 Q CB 0.177 28.837 28.738 -0.131 0.000 0.986 51 Q HN 0.141 nan 8.270 nan 0.000 0.487 52 R N 1.562 121.932 120.500 -0.218 0.000 2.152 52 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 52 R C 1.249 177.370 176.300 -0.299 0.000 1.117 52 R CA 1.123 57.020 56.100 -0.338 0.000 0.981 52 R CB 0.174 30.346 30.300 -0.214 0.000 0.870 52 R HN 0.097 nan 8.270 nan 0.000 0.451 53 K N -0.380 119.935 120.400 -0.141 0.000 2.486 53 K HA -0.031 4.289 4.320 -0.000 0.000 0.194 53 K C 1.746 178.270 176.600 -0.128 0.000 1.033 53 K CA 0.581 56.831 56.287 -0.062 0.000 1.004 53 K CB 0.274 32.763 32.500 -0.018 0.000 0.798 53 K HN 0.238 nan 8.250 nan 0.000 0.495 54 R N 0.503 120.888 120.500 -0.191 0.000 2.119 54 R HA 0.051 4.391 4.340 -0.000 0.000 0.202 54 R C 1.970 178.112 176.300 -0.264 0.000 1.114 54 R CA 0.238 56.226 56.100 -0.186 0.000 1.089 54 R CB -0.119 30.094 30.300 -0.144 0.000 1.000 54 R HN 0.109 nan 8.270 nan 0.000 0.487 55 Q N 0.244 119.841 119.800 -0.338 0.000 2.376 55 Q HA -0.141 4.199 4.340 -0.000 0.000 0.211 55 Q C 1.321 177.068 176.000 -0.421 0.000 0.986 55 Q CA 1.423 56.995 55.803 -0.385 0.000 0.886 55 Q CB -0.060 28.397 28.738 -0.469 0.000 0.927 55 Q HN 0.379 nan 8.270 nan 0.000 0.457 56 F N -0.361 119.282 119.950 -0.512 0.000 2.274 56 F HA 0.043 4.570 4.527 0.000 0.000 0.288 56 F C 2.634 177.603 175.800 -1.385 0.000 1.069 56 F CA -0.164 57.260 58.000 -0.960 0.000 1.343 56 F CB 0.108 38.461 39.000 -1.078 0.000 1.089 56 F HN -0.081 nan 8.300 nan 0.000 0.517 57 R N 0.952 120.942 120.500 -0.850 0.000 2.097 57 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 57 R C 2.095 178.313 176.300 -0.136 0.000 1.135 57 R CA 2.279 58.157 56.100 -0.371 0.000 0.934 57 R CB -0.458 29.788 30.300 -0.091 0.000 0.846 57 R HN 0.309 nan 8.270 nan 0.000 0.431 58 Q N 0.252 119.957 119.800 -0.158 0.000 2.112 58 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 58 Q C 2.179 178.126 176.000 -0.088 0.000 0.987 58 Q CA 1.747 57.485 55.803 -0.109 0.000 0.858 58 Q CB -0.298 28.369 28.738 -0.118 0.000 0.905 58 Q HN 0.379 nan 8.270 nan 0.000 0.420 59 L N -0.020 121.123 121.223 -0.133 0.000 1.970 59 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 59 L C 1.818 178.733 176.870 0.075 0.000 1.071 59 L CA 1.965 56.771 54.840 -0.056 0.000 0.751 59 L CB -1.014 41.011 42.059 -0.056 0.000 0.889 59 L HN 0.448 nan 8.230 nan 0.000 0.432 60 W N 0.742 122.077 121.300 0.059 0.000 2.304 60 W HA -0.237 4.423 4.660 0.000 0.000 0.328 60 W C 2.802 179.341 176.519 0.033 0.000 1.242 60 W CA 1.003 58.374 57.345 0.044 0.000 1.243 60 W CB -1.531 27.968 29.460 0.065 0.000 1.170 60 W HN 0.171 nan 8.180 nan 0.000 0.460 61 I N 0.731 121.461 120.570 0.265 0.000 2.182 61 I HA -0.408 3.762 4.170 -0.000 0.000 0.248 61 I C 2.541 178.625 176.117 -0.054 0.000 1.073 61 I CA 1.994 63.298 61.300 0.007 0.000 1.335 61 I CB -1.078 36.778 38.000 -0.240 0.000 1.031 61 I HN -0.077 nan 8.210 nan 0.000 0.420 62 A N 1.003 123.814 122.820 -0.015 0.000 1.892 62 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 62 A C 2.370 179.968 177.584 0.024 0.000 1.188 62 A CA 2.020 54.047 52.037 -0.017 0.000 0.631 62 A CB -0.570 18.422 19.000 -0.012 0.000 0.822 62 A HN 0.417 nan 8.150 nan 0.000 0.447 63 R N -0.416 120.120 120.500 0.060 0.000 2.055 63 R HA -0.028 4.312 4.340 -0.000 0.000 0.228 63 R C 1.991 178.323 176.300 0.054 0.000 1.143 63 R CA 1.345 57.461 56.100 0.027 0.000 0.945 63 R CB -0.630 29.676 30.300 0.010 0.000 0.841 63 R HN 0.457 nan 8.270 nan 0.000 0.429 64 I N 2.064 122.737 120.570 0.173 0.000 2.143 64 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 64 I C 2.040 178.421 176.117 0.440 0.000 1.068 64 I CA 1.741 63.273 61.300 0.387 0.000 1.326 64 I CB -1.583 36.803 38.000 0.643 0.000 1.028 64 I HN 0.255 nan 8.210 nan 0.000 0.412 65 N N 1.112 120.019 118.700 0.346 0.000 2.166 65 N HA -0.103 4.637 4.740 -0.000 0.000 0.186 65 N C 1.817 177.425 175.510 0.164 0.000 1.019 65 N CA 1.723 54.951 53.050 0.296 0.000 0.856 65 N CB -0.077 38.480 38.487 0.117 0.000 0.993 65 N HN 0.358 nan 8.380 nan 0.000 0.426 66 A N 0.150 123.020 122.820 0.083 0.000 1.898 66 A HA 0.151 4.471 4.320 -0.000 0.000 0.216 66 A C 2.332 179.914 177.584 -0.003 0.000 1.181 66 A CA 1.673 53.724 52.037 0.024 0.000 0.620 66 A CB -1.185 17.808 19.000 -0.012 0.000 0.819 66 A HN 0.435 nan 8.150 nan 0.000 0.442 67 A N -0.012 122.779 122.820 -0.050 0.000 1.855 67 A HA 0.183 4.503 4.320 -0.000 0.000 0.215 67 A C 2.534 180.155 177.584 0.061 0.000 1.191 67 A CA 2.119 54.057 52.037 -0.164 0.000 0.613 67 A CB -1.140 17.440 19.000 -0.700 0.000 0.829 67 A HN 1.054 nan 8.150 nan 0.000 0.442 68 A N -0.424 122.505 122.820 0.182 0.000 1.908 68 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 68 A C 2.184 179.788 177.584 0.032 0.000 1.181 68 A CA 2.213 54.269 52.037 0.032 0.000 0.627 68 A CB -0.458 18.557 19.000 0.025 0.000 0.818 68 A HN 0.434 nan 8.150 nan 0.000 0.445 69 R N -0.373 120.169 120.500 0.071 0.000 2.096 69 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 69 R C 2.234 178.547 176.300 0.022 0.000 1.127 69 R CA 2.024 58.154 56.100 0.049 0.000 0.968 69 R CB -0.675 29.657 30.300 0.054 0.000 0.861 69 R HN 0.561 nan 8.270 nan 0.000 0.440 70 Q N 0.003 119.811 119.800 0.013 0.000 2.096 70 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 70 Q C 0.941 176.942 176.000 0.002 0.000 0.982 70 Q CA 2.185 57.987 55.803 -0.001 0.000 0.850 70 Q CB -0.218 28.508 28.738 -0.019 0.000 0.901 70 Q HN 0.457 nan 8.270 nan 0.000 0.422 71 N N -1.883 116.820 118.700 0.005 0.000 2.094 71 N HA 0.120 4.860 4.740 -0.000 0.000 0.182 71 N C 0.824 176.326 175.510 -0.014 0.000 1.083 71 N CA 1.504 54.548 53.050 -0.010 0.000 0.931 71 N CB -0.335 38.129 38.487 -0.038 0.000 1.056 71 N HN 0.304 nan 8.380 nan 0.000 0.454 72 G N -1.527 107.257 108.800 -0.026 0.000 4.399 72 G HA2 0.350 4.310 3.960 -0.000 0.000 0.268 72 G HA3 0.350 4.310 3.960 -0.000 0.000 0.268 72 G C -0.681 174.216 174.900 -0.004 0.000 1.038 72 G CA -0.021 45.072 45.100 -0.012 0.000 0.811 72 G HN 0.236 nan 8.290 nan 0.000 0.408 73 I N 1.419 121.983 120.570 -0.009 0.000 2.934 73 I HA 0.713 4.883 4.170 -0.000 0.000 0.306 73 I C 0.059 176.215 176.117 0.065 0.000 1.110 73 I CA -1.175 60.140 61.300 0.024 0.000 1.019 73 I CB 2.341 40.358 38.000 0.027 0.000 1.227 73 I HN 0.046 nan 8.210 nan 0.000 0.434 74 S N 4.299 120.061 115.700 0.104 0.000 2.646 74 S HA 0.242 4.712 4.470 -0.000 0.000 0.276 74 S C 0.945 175.692 174.600 0.246 0.000 1.222 74 S CA -0.140 58.155 58.200 0.157 0.000 1.014 74 S CB 0.623 63.901 63.200 0.130 0.000 0.991 74 S HN 0.704 nan 8.310 nan 0.000 0.533 75 Y N 2.639 123.052 120.300 0.188 0.000 2.151 75 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 75 Y C 2.478 178.471 175.900 0.154 0.000 1.166 75 Y CA 2.387 60.633 58.100 0.243 0.000 1.163 75 Y CB -0.846 37.727 38.460 0.188 0.000 0.974 75 Y HN 0.741 nan 8.280 nan 0.000 0.511 76 S N 0.125 115.975 115.700 0.251 0.000 2.374 76 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 76 S C 1.757 176.355 174.600 -0.004 0.000 1.037 76 S CA 2.082 60.357 58.200 0.125 0.000 1.024 76 S CB -0.248 63.034 63.200 0.136 0.000 0.861 76 S HN 0.544 nan 8.310 nan 0.000 0.456 77 K N -0.327 120.090 120.400 0.028 0.000 2.244 77 K HA 0.189 4.509 4.320 -0.000 0.000 0.200 77 K C 1.850 178.452 176.600 0.002 0.000 1.052 77 K CA 0.401 56.693 56.287 0.008 0.000 0.980 77 K CB -0.263 32.261 32.500 0.039 0.000 0.838 77 K HN 0.387 nan 8.250 nan 0.000 0.481 78 F N 1.792 121.666 119.950 -0.127 0.000 2.126 78 F HA -0.180 4.347 4.527 -0.000 0.000 0.299 78 F C 1.819 177.479 175.800 -0.233 0.000 1.096 78 F CA 0.948 58.851 58.000 -0.162 0.000 1.255 78 F CB 0.143 39.066 39.000 -0.127 0.000 0.997 78 F HN -0.095 nan 8.300 nan 0.000 0.479 79 I N 1.194 121.369 120.570 -0.659 0.000 3.291 79 I HA -0.170 4.000 4.170 -0.000 0.000 0.279 79 I C 1.667 177.528 176.117 -0.426 0.000 1.294 79 I CA 0.991 61.821 61.300 -0.783 0.000 1.428 79 I CB -1.559 35.828 38.000 -1.022 0.000 1.070 79 I HN 0.452 nan 8.210 nan 0.000 0.478 80 N N -0.058 118.475 118.700 -0.278 0.000 2.356 80 N HA -0.033 4.707 4.740 -0.000 0.000 0.178 80 N C 1.782 177.214 175.510 -0.130 0.000 1.075 80 N CA 0.695 53.650 53.050 -0.159 0.000 0.889 80 N CB 0.446 38.878 38.487 -0.091 0.000 0.999 80 N HN 0.256 nan 8.380 nan 0.000 0.464 81 G N 1.337 110.053 108.800 -0.141 0.000 2.437 81 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.212 81 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.212 81 G C 1.539 176.364 174.900 -0.126 0.000 1.174 81 G CA 0.010 45.056 45.100 -0.090 0.000 0.811 81 G HN 0.144 nan 8.290 nan 0.000 0.537 82 L N 0.478 121.567 121.223 -0.222 0.000 2.187 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 82 L C 2.680 179.450 176.870 -0.166 0.000 1.100 82 L CA 1.462 56.167 54.840 -0.226 0.000 0.765 82 L CB -0.289 41.536 42.059 -0.390 0.000 0.904 82 L HN 0.213 nan 8.230 nan 0.000 0.437 83 K N 0.999 121.299 120.400 -0.167 0.000 1.967 83 K HA -0.136 4.184 4.320 -0.000 0.000 0.212 83 K C 1.983 178.534 176.600 -0.082 0.000 1.044 83 K CA 1.528 57.745 56.287 -0.117 0.000 0.942 83 K CB -0.210 32.222 32.500 -0.113 0.000 0.726 83 K HN -0.004 nan 8.250 nan 0.000 0.440 84 K N 0.505 120.862 120.400 -0.073 0.000 2.034 84 K HA -0.114 4.206 4.320 -0.000 0.000 0.214 84 K C 0.711 177.283 176.600 -0.048 0.000 1.051 84 K CA 1.241 57.498 56.287 -0.051 0.000 0.931 84 K CB -0.609 31.865 32.500 -0.043 0.000 0.715 84 K HN 0.328 nan 8.250 nan 0.000 0.446 85 A N 2.449 125.236 122.820 -0.055 0.000 2.729 85 A HA -0.002 4.318 4.320 -0.000 0.000 0.291 85 A C 0.185 177.740 177.584 -0.048 0.000 1.574 85 A CA 0.369 52.378 52.037 -0.048 0.000 1.194 85 A CB -0.676 18.293 19.000 -0.053 0.000 1.047 85 A HN 0.299 nan 8.150 nan 0.000 0.578 86 S N 2.190 117.868 115.700 -0.038 0.000 3.995 86 S HA -0.143 4.327 4.470 -0.000 0.000 0.195 86 S C 1.350 175.926 174.600 -0.040 0.000 0.580 86 S CA 0.662 58.842 58.200 -0.034 0.000 1.355 86 S CB -1.576 61.608 63.200 -0.027 0.000 1.717 86 S HN 1.887 nan 8.310 nan 0.000 0.343 87 V N 1.943 121.831 119.914 -0.043 0.000 0.650 87 V HA -0.395 3.725 4.120 -0.000 0.000 0.092 87 V C 0.930 176.987 176.094 -0.062 0.000 1.318 87 V CA 2.098 64.369 62.300 -0.047 0.000 3.227 87 V CB -1.894 29.908 31.823 -0.035 0.000 0.465 87 V HN 1.303 nan 8.190 nan 0.000 0.461 88 E N -0.389 119.778 120.200 -0.055 0.000 5.940 88 E HA -0.200 4.150 4.350 -0.000 0.000 0.304 88 E C 0.103 176.660 176.600 -0.072 0.000 1.429 88 E CA 0.973 57.335 56.400 -0.063 0.000 1.225 88 E CB -0.545 29.107 29.700 -0.080 0.000 0.904 88 E HN 0.548 nan 8.360 nan 0.000 0.317 89 I N 2.929 123.465 120.570 -0.056 0.000 3.233 89 I HA -0.043 4.127 4.170 -0.000 0.000 0.228 89 I C 1.492 177.571 176.117 -0.063 0.000 1.039 89 I CA 1.100 62.367 61.300 -0.055 0.000 1.455 89 I CB -1.130 36.847 38.000 -0.038 0.000 1.311 89 I HN 0.574 nan 8.210 nan 0.000 0.437 90 D N 0.420 120.790 120.400 -0.051 0.000 3.070 90 D HA -0.226 4.414 4.640 -0.000 0.000 0.220 90 D C 0.854 177.115 176.300 -0.066 0.000 1.176 90 D CA 1.187 55.158 54.000 -0.048 0.000 0.924 90 D CB -0.548 40.232 40.800 -0.033 0.000 1.124 90 D HN 0.323 nan 8.370 nan 0.000 0.411 91 R N -1.451 119.008 120.500 -0.068 0.000 3.474 91 R HA -0.337 4.003 4.340 -0.000 0.000 0.604 91 R C 1.081 177.339 176.300 -0.070 0.000 0.241 91 R CA 2.296 58.351 56.100 -0.075 0.000 1.863 91 R CB -0.600 29.622 30.300 -0.129 0.000 0.861 91 R HN 0.288 nan 8.270 nan 0.000 0.623 92 K N -0.902 119.428 120.400 -0.117 0.000 2.502 92 K HA 0.246 4.566 4.320 -0.000 0.000 0.211 92 K C 1.642 178.009 176.600 -0.387 0.000 1.259 92 K CA 0.544 56.808 56.287 -0.039 0.000 0.983 92 K CB 0.470 33.105 32.500 0.225 0.000 1.054 92 K HN 0.435 nan 8.250 nan 0.000 0.572 93 I N 0.864 120.898 120.570 -0.893 0.000 2.400 93 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 93 I C 1.177 176.902 176.117 -0.654 0.000 1.109 93 I CA 0.783 61.177 61.300 -1.510 0.000 1.425 93 I CB 0.284 37.286 38.000 -1.664 0.000 1.094 93 I HN 0.014 nan 8.210 nan 0.000 0.425 94 L N 1.665 122.661 121.223 -0.379 0.000 2.265 94 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 94 L C 2.504 179.322 176.870 -0.087 0.000 1.117 94 L CA 1.575 56.308 54.840 -0.179 0.000 0.782 94 L CB -2.042 39.952 42.059 -0.108 0.000 0.914 94 L HN 0.344 nan 8.230 nan 0.000 0.441 95 A N 0.297 123.072 122.820 -0.074 0.000 2.215 95 A HA -0.132 4.188 4.320 -0.000 0.000 0.208 95 A C 1.507 179.104 177.584 0.022 0.000 1.296 95 A CA 0.877 52.983 52.037 0.115 0.000 0.918 95 A CB -1.033 18.097 19.000 0.218 0.000 0.806 95 A HN 0.602 nan 8.150 nan 0.000 0.490 96 D N -0.653 119.696 120.400 -0.085 0.000 2.349 96 D HA -0.056 4.584 4.640 -0.000 0.000 0.215 96 D C 1.287 177.516 176.300 -0.117 0.000 1.016 96 D CA 0.427 54.347 54.000 -0.133 0.000 0.870 96 D CB -0.592 40.126 40.800 -0.137 0.000 0.917 96 D HN 0.610 nan 8.370 nan 0.000 0.524 97 I N -3.089 117.472 120.570 -0.014 0.000 3.164 97 I HA 0.106 4.276 4.170 -0.000 0.000 0.278 97 I C 1.622 177.711 176.117 -0.047 0.000 1.320 97 I CA 0.529 61.853 61.300 0.039 0.000 1.422 97 I CB -0.261 37.814 38.000 0.124 0.000 1.066 97 I HN 0.076 nan 8.210 nan 0.000 0.503 98 A N 0.419 123.083 122.820 -0.260 0.000 2.308 98 A HA 0.350 4.670 4.320 -0.000 0.000 0.217 98 A C 1.932 179.284 177.584 -0.387 0.000 1.216 98 A CA 0.277 51.992 52.037 -0.538 0.000 0.864 98 A CB -0.018 18.295 19.000 -1.147 0.000 0.902 98 A HN 0.331 nan 8.150 nan 0.000 0.499 99 V N -1.532 118.157 119.914 -0.375 0.000 2.599 99 V HA 0.244 4.364 4.120 -0.000 0.000 0.237 99 V C 0.529 176.327 176.094 -0.494 0.000 1.081 99 V CA 0.695 62.667 62.300 -0.547 0.000 1.107 99 V CB -0.447 30.845 31.823 -0.887 0.000 0.808 99 V HN 0.429 nan 8.190 nan 0.000 0.486 100 F N 0.160 120.080 119.950 -0.050 0.000 2.470 100 F HA 0.519 5.046 4.527 -0.000 0.000 0.329 100 F C 0.609 176.397 175.800 -0.021 0.000 1.072 100 F CA -0.451 57.531 58.000 -0.030 0.000 0.989 100 F CB 0.948 39.933 39.000 -0.024 0.000 1.193 100 F HN 0.101 nan 8.300 nan 0.000 0.481 101 D N 1.263 121.772 120.400 0.181 0.000 2.699 101 D HA -0.215 4.425 4.640 -0.000 0.000 0.239 101 D C 1.013 177.358 176.300 0.075 0.000 1.136 101 D CA 0.595 54.659 54.000 0.106 0.000 0.668 101 D CB -0.581 40.282 40.800 0.106 0.000 1.060 101 D HN 0.716 nan 8.370 nan 0.000 0.429 102 K N -0.567 119.861 120.400 0.047 0.000 2.280 102 K HA -0.100 4.220 4.320 -0.000 0.000 0.202 102 K C 2.008 178.637 176.600 0.049 0.000 1.047 102 K CA 1.268 57.562 56.287 0.011 0.000 0.942 102 K CB 0.161 32.651 32.500 -0.016 0.000 0.739 102 K HN 0.254 nan 8.250 nan 0.000 0.457 103 V N 1.340 121.285 119.914 0.053 0.000 2.343 103 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 103 V C 1.502 177.641 176.094 0.075 0.000 1.051 103 V CA 1.494 63.826 62.300 0.052 0.000 1.036 103 V CB -0.694 31.154 31.823 0.040 0.000 0.654 103 V HN 0.356 nan 8.190 nan 0.000 0.451 104 A N -1.569 121.306 122.820 0.092 0.000 2.281 104 A HA 0.369 4.689 4.320 -0.000 0.000 0.271 104 A C 1.053 178.770 177.584 0.221 0.000 1.196 104 A CA 0.478 52.585 52.037 0.117 0.000 0.807 104 A CB -0.291 18.776 19.000 0.112 0.000 1.138 104 A HN 0.736 nan 8.150 nan 0.000 0.506 105 F N -2.042 117.914 119.950 0.010 0.000 2.568 105 F HA -0.343 4.184 4.527 -0.000 0.000 0.650 105 F C 1.692 177.467 175.800 -0.042 0.000 0.492 105 F CA 2.905 60.909 58.000 0.007 0.000 0.801 105 F CB -1.693 37.297 39.000 -0.017 0.000 1.661 105 F HN 0.560 nan 8.300 nan 0.000 0.261 106 T N 0.815 115.434 114.554 0.108 0.000 2.788 106 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 106 T C 1.983 176.632 174.700 -0.084 0.000 1.044 106 T CA 1.786 63.882 62.100 -0.006 0.000 1.139 106 T CB -0.733 68.161 68.868 0.044 0.000 0.867 106 T HN 0.661 nan 8.240 nan 0.000 0.454 107 A N 1.470 124.265 122.820 -0.043 0.000 1.898 107 A HA 0.045 4.365 4.320 -0.000 0.000 0.216 107 A C 2.296 179.841 177.584 -0.065 0.000 1.181 107 A CA 1.023 53.037 52.037 -0.039 0.000 0.620 107 A CB -0.765 18.229 19.000 -0.010 0.000 0.819 107 A HN 0.476 nan 8.150 nan 0.000 0.442 108 L N -0.393 120.772 121.223 -0.098 0.000 2.012 108 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 108 L C 2.535 179.384 176.870 -0.034 0.000 1.073 108 L CA 1.425 56.227 54.840 -0.063 0.000 0.748 108 L CB -1.110 40.899 42.059 -0.084 0.000 0.891 108 L HN 0.241 nan 8.230 nan 0.000 0.431 109 V N 0.041 119.773 119.914 -0.303 0.000 2.220 109 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 109 V C 2.545 178.573 176.094 -0.110 0.000 1.049 109 V CA 2.181 64.269 62.300 -0.353 0.000 1.003 109 V CB -0.543 30.981 31.823 -0.500 0.000 0.634 109 V HN 0.381 nan 8.190 nan 0.000 0.444 110 E N 0.255 120.396 120.200 -0.099 0.000 2.058 110 E HA -0.264 4.086 4.350 -0.000 0.000 0.194 110 E C 2.097 178.681 176.600 -0.027 0.000 0.997 110 E CA 1.648 58.018 56.400 -0.050 0.000 0.801 110 E CB -0.328 29.348 29.700 -0.041 0.000 0.746 110 E HN 0.439 nan 8.360 nan 0.000 0.450 111 K N 0.224 120.609 120.400 -0.025 0.000 2.063 111 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 111 K C 1.761 178.356 176.600 -0.007 0.000 1.048 111 K CA 1.660 57.937 56.287 -0.016 0.000 0.928 111 K CB -0.678 31.811 32.500 -0.018 0.000 0.713 111 K HN 0.156 nan 8.250 nan 0.000 0.442 112 A N 0.868 123.698 122.820 0.018 0.000 1.873 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 112 A C 1.958 179.553 177.584 0.018 0.000 1.186 112 A CA 1.757 53.811 52.037 0.028 0.000 0.616 112 A CB -0.479 18.601 19.000 0.133 0.000 0.823 112 A HN 0.380 nan 8.150 nan 0.000 0.442 113 K N -0.062 120.350 120.400 0.020 0.000 2.059 113 K HA -0.216 4.104 4.320 -0.000 0.000 0.212 113 K C 2.296 178.895 176.600 -0.001 0.000 1.050 113 K CA 1.425 57.716 56.287 0.007 0.000 0.927 113 K CB -0.438 32.058 32.500 -0.007 0.000 0.714 113 K HN 0.461 nan 8.250 nan 0.000 0.447 114 A N 1.617 124.434 122.820 -0.006 0.000 1.865 114 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 114 A C 2.455 180.033 177.584 -0.010 0.000 1.191 114 A CA 2.036 54.068 52.037 -0.009 0.000 0.623 114 A CB -0.961 18.032 19.000 -0.011 0.000 0.826 114 A HN 0.360 nan 8.150 nan 0.000 0.444 115 A N -0.974 121.838 122.820 -0.013 0.000 1.958 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.221 115 A C 2.085 179.660 177.584 -0.015 0.000 1.178 115 A CA 1.966 53.992 52.037 -0.018 0.000 0.642 115 A CB -0.557 18.427 19.000 -0.027 0.000 0.816 115 A HN 0.426 nan 8.150 nan 0.000 0.453 116 L N -0.643 120.574 121.223 -0.011 0.000 2.044 116 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 116 L C 2.073 178.940 176.870 -0.006 0.000 1.075 116 L CA 1.296 56.131 54.840 -0.008 0.000 0.747 116 L CB -1.138 40.920 42.059 -0.001 0.000 0.903 116 L HN 0.418 nan 8.230 nan 0.000 0.435 117 A N 0.000 122.817 122.820 -0.004 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 -0.004 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486