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 3lg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE RDKFMDEFFK QVEEIRQYID RIAENVEEVA RQHQAILASP NPNWFDISQL DATA SEQUENCE LWLMADIKET ANEVRKKLKE IEQSIEQEEX XXKSSADLKI RKRQHEELER DATA SEQUENCE KFREVMKEYN ATQQDYRKRA RKRNLE 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.312 176.300 0.020 0.000 0.893 1 R CA 0.000 56.153 56.100 0.088 0.000 0.921 1 R CB 0.000 30.340 30.300 0.067 0.000 0.687 2 D N 1.318 121.706 120.400 -0.019 0.000 2.192 2 D HA -0.211 4.433 4.640 0.007 0.000 0.189 2 D C 1.683 177.960 176.300 -0.038 0.000 1.007 2 D CA 3.043 57.037 54.000 -0.009 0.000 0.859 2 D CB -0.061 40.726 40.800 -0.021 0.000 0.936 2 D HN 0.517 nan 8.370 nan 0.000 0.447 3 K N 0.000 120.290 120.400 -0.184 0.000 2.147 3 K HA -0.106 4.218 4.320 0.007 0.000 0.205 3 K C 1.989 178.506 176.600 -0.138 0.000 1.049 3 K CA 1.212 57.359 56.287 -0.232 0.000 0.936 3 K CB -1.019 31.228 32.500 -0.423 0.000 0.722 3 K HN 0.191 nan 8.250 nan 0.000 0.446 4 F N -0.127 119.840 119.950 0.029 0.000 2.569 4 F HA 0.204 4.734 4.527 0.005 0.000 0.295 4 F C 2.263 178.081 175.800 0.029 0.000 1.115 4 F CA 0.282 58.295 58.000 0.023 0.000 1.450 4 F CB 0.005 39.004 39.000 -0.002 0.000 1.107 4 F HN -0.024 nan 8.300 nan 0.000 0.563 5 M N -0.372 119.334 119.600 0.177 0.000 2.236 5 M HA -0.141 4.343 4.480 0.007 0.000 0.266 5 M C 1.988 178.407 176.300 0.197 0.000 1.070 5 M CA 1.191 56.550 55.300 0.098 0.000 1.137 5 M CB -1.001 31.658 32.600 0.099 0.000 1.378 5 M HN 0.118 nan 8.290 nan 0.000 0.426 6 D N 0.408 120.943 120.400 0.225 0.000 2.104 6 D HA -0.222 4.422 4.640 0.007 0.000 0.194 6 D C 1.784 178.202 176.300 0.197 0.000 0.994 6 D CA 1.489 55.635 54.000 0.243 0.000 0.830 6 D CB 0.206 41.086 40.800 0.134 0.000 0.959 6 D HN 0.299 nan 8.370 nan 0.000 0.452 7 E N -0.024 120.274 120.200 0.164 0.000 2.077 7 E HA -0.182 4.172 4.350 0.007 0.000 0.193 7 E C 2.031 178.698 176.600 0.111 0.000 0.989 7 E CA 0.846 57.330 56.400 0.140 0.000 0.800 7 E CB -0.754 29.058 29.700 0.186 0.000 0.746 7 E HN 0.336 nan 8.360 nan 0.000 0.452 8 F N -0.177 119.755 119.950 -0.029 0.000 2.134 8 F HA -0.126 4.404 4.527 0.005 0.000 0.299 8 F C 1.744 177.476 175.800 -0.113 0.000 1.097 8 F CA 1.587 59.505 58.000 -0.136 0.000 1.264 8 F CB -0.514 38.310 39.000 -0.293 0.000 1.001 8 F HN 0.074 nan 8.300 nan 0.000 0.479 9 F N 0.735 120.603 119.950 -0.138 0.000 2.234 9 F HA -0.075 4.456 4.527 0.007 0.000 0.299 9 F C 2.650 178.323 175.800 -0.213 0.000 1.087 9 F CA 1.308 59.165 58.000 -0.238 0.000 1.340 9 F CB -0.897 38.095 39.000 -0.013 0.000 1.031 9 F HN 0.028 nan 8.300 nan 0.000 0.500 10 K N 0.407 120.834 120.400 0.046 0.000 2.057 10 K HA -0.203 4.121 4.320 0.007 0.000 0.206 10 K C 1.741 178.289 176.600 -0.087 0.000 1.050 10 K CA 1.725 58.005 56.287 -0.012 0.000 0.935 10 K CB -1.176 31.332 32.500 0.013 0.000 0.715 10 K HN 0.387 nan 8.250 nan 0.000 0.439 11 Q N -0.129 119.596 119.800 -0.126 0.000 2.096 11 Q HA -0.091 4.253 4.340 0.007 0.000 0.204 11 Q C 2.288 178.164 176.000 -0.207 0.000 0.982 11 Q CA 1.557 57.272 55.803 -0.146 0.000 0.850 11 Q CB -0.357 28.307 28.738 -0.124 0.000 0.901 11 Q HN 0.388 nan 8.270 nan 0.000 0.422 12 V N 1.039 120.751 119.914 -0.337 0.000 2.343 12 V HA -0.233 3.891 4.120 0.007 0.000 0.247 12 V C 2.112 178.113 176.094 -0.155 0.000 1.051 12 V CA 1.672 63.799 62.300 -0.289 0.000 1.036 12 V CB -0.390 31.212 31.823 -0.367 0.000 0.654 12 V HN 0.321 nan 8.190 nan 0.000 0.451 13 E N -0.178 119.947 120.200 -0.124 0.000 2.106 13 E HA -0.223 4.131 4.350 0.007 0.000 0.192 13 E C 2.200 178.712 176.600 -0.146 0.000 0.984 13 E CA 1.293 57.631 56.400 -0.103 0.000 0.806 13 E CB -0.182 29.470 29.700 -0.080 0.000 0.750 13 E HN 0.776 nan 8.360 nan 0.000 0.458 14 E N 0.523 120.618 120.200 -0.176 0.000 2.072 14 E HA -0.139 4.215 4.350 0.007 0.000 0.191 14 E C 2.172 178.588 176.600 -0.308 0.000 0.985 14 E CA 0.693 56.922 56.400 -0.284 0.000 0.801 14 E CB -0.080 29.473 29.700 -0.246 0.000 0.750 14 E HN 0.193 nan 8.360 nan 0.000 0.452 15 I N 0.454 120.933 120.570 -0.152 0.000 2.315 15 I HA -0.233 3.941 4.170 0.007 0.000 0.248 15 I C 2.719 178.800 176.117 -0.059 0.000 1.117 15 I CA 0.920 62.183 61.300 -0.061 0.000 1.404 15 I CB -0.166 37.785 38.000 -0.081 0.000 1.071 15 I HN 0.070 nan 8.210 nan 0.000 0.419 16 R N 0.316 120.766 120.500 -0.084 0.000 2.081 16 R HA -0.184 4.160 4.340 0.007 0.000 0.235 16 R C 2.335 178.602 176.300 -0.054 0.000 1.131 16 R CA 1.417 57.484 56.100 -0.054 0.000 0.960 16 R CB -0.206 30.062 30.300 -0.053 0.000 0.856 16 R HN 0.447 nan 8.270 nan 0.000 0.436 17 Q N -0.928 118.802 119.800 -0.116 0.000 2.084 17 Q HA -0.184 4.160 4.340 0.007 0.000 0.202 17 Q C 1.667 177.632 176.000 -0.058 0.000 0.978 17 Q CA 1.423 57.152 55.803 -0.123 0.000 0.844 17 Q CB -0.107 28.508 28.738 -0.206 0.000 0.898 17 Q HN 0.356 nan 8.270 nan 0.000 0.426 18 Y N 0.509 120.768 120.300 -0.068 0.000 2.165 18 Y HA -0.201 4.350 4.550 0.002 0.000 0.286 18 Y C 1.994 177.856 175.900 -0.062 0.000 1.155 18 Y CA 0.651 58.704 58.100 -0.079 0.000 1.164 18 Y CB -0.368 38.023 38.460 -0.115 0.000 0.978 18 Y HN 0.121 nan 8.280 nan 0.000 0.513 19 I N -0.373 120.260 120.570 0.106 0.000 2.202 19 I HA -0.275 3.899 4.170 0.007 0.000 0.242 19 I C 1.883 178.038 176.117 0.062 0.000 1.091 19 I CA 1.434 62.787 61.300 0.089 0.000 1.368 19 I CB -0.364 37.683 38.000 0.079 0.000 1.058 19 I HN 0.077 nan 8.210 nan 0.000 0.410 20 D N 0.559 120.981 120.400 0.037 0.000 2.149 20 D HA -0.220 4.424 4.640 0.007 0.000 0.198 20 D C 2.144 178.455 176.300 0.018 0.000 0.990 20 D CA 1.049 55.062 54.000 0.020 0.000 0.839 20 D CB -0.336 40.467 40.800 0.004 0.000 0.948 20 D HN 0.275 nan 8.370 nan 0.000 0.460 21 R N 0.566 121.085 120.500 0.032 0.000 2.081 21 R HA -0.073 4.271 4.340 0.007 0.000 0.235 21 R C 2.365 178.659 176.300 -0.010 0.000 1.131 21 R CA 0.880 56.995 56.100 0.024 0.000 0.960 21 R CB -0.265 30.077 30.300 0.069 0.000 0.856 21 R HN 0.158 nan 8.270 nan 0.000 0.436 22 I N 0.844 121.410 120.570 -0.006 0.000 2.286 22 I HA -0.231 3.943 4.170 0.007 0.000 0.248 22 I C 2.579 178.659 176.117 -0.062 0.000 1.115 22 I CA 1.255 62.520 61.300 -0.059 0.000 1.392 22 I CB -0.405 37.587 38.000 -0.013 0.000 1.065 22 I HN 0.312 nan 8.210 nan 0.000 0.418 23 A N 0.523 123.334 122.820 -0.015 0.000 1.873 23 A HA -0.207 4.117 4.320 0.007 0.000 0.215 23 A C 2.199 179.772 177.584 -0.018 0.000 1.186 23 A CA 1.557 53.588 52.037 -0.009 0.000 0.616 23 A CB -0.557 18.450 19.000 0.012 0.000 0.823 23 A HN 0.379 nan 8.150 nan 0.000 0.442 24 E N 0.088 120.279 120.200 -0.016 0.000 2.049 24 E HA -0.216 4.138 4.350 0.007 0.000 0.198 24 E C 1.811 178.392 176.600 -0.031 0.000 1.007 24 E CA 1.482 57.873 56.400 -0.015 0.000 0.809 24 E CB -0.176 29.520 29.700 -0.008 0.000 0.749 24 E HN 0.522 nan 8.360 nan 0.000 0.450 25 N N 0.025 118.690 118.700 -0.059 0.000 2.289 25 N HA -0.120 4.624 4.740 0.007 0.000 0.184 25 N C 1.724 177.172 175.510 -0.103 0.000 1.016 25 N CA 0.658 53.654 53.050 -0.091 0.000 0.872 25 N CB -0.093 38.309 38.487 -0.142 0.000 0.973 25 N HN 0.022 nan 8.380 nan 0.000 0.433 26 V N 1.228 121.086 119.914 -0.094 0.000 2.379 26 V HA -0.157 3.967 4.120 0.007 0.000 0.245 26 V C 2.251 178.337 176.094 -0.013 0.000 1.044 26 V CA 1.418 63.690 62.300 -0.047 0.000 1.036 26 V CB -0.436 31.384 31.823 -0.005 0.000 0.664 26 V HN 0.248 nan 8.190 nan 0.000 0.453 27 E N -0.512 119.681 120.200 -0.012 0.000 2.058 27 E HA -0.263 4.091 4.350 0.007 0.000 0.194 27 E C 2.175 178.763 176.600 -0.020 0.000 0.997 27 E CA 1.494 57.892 56.400 -0.004 0.000 0.801 27 E CB -0.336 29.366 29.700 0.003 0.000 0.746 27 E HN 0.790 nan 8.360 nan 0.000 0.450 28 E N -0.250 119.932 120.200 -0.031 0.000 2.110 28 E HA -0.124 4.230 4.350 0.007 0.000 0.193 28 E C 2.281 178.833 176.600 -0.080 0.000 0.988 28 E CA 1.107 57.487 56.400 -0.034 0.000 0.804 28 E CB -0.124 29.564 29.700 -0.020 0.000 0.745 28 E HN 0.199 nan 8.360 nan 0.000 0.458 29 V N 1.453 121.295 119.914 -0.121 0.000 2.332 29 V HA -0.307 3.817 4.120 0.007 0.000 0.248 29 V C 2.360 178.215 176.094 -0.398 0.000 1.055 29 V CA 1.882 64.026 62.300 -0.260 0.000 1.038 29 V CB -0.706 31.006 31.823 -0.185 0.000 0.651 29 V HN 0.314 nan 8.190 nan 0.000 0.450 30 A N -0.067 122.647 122.820 -0.177 0.000 1.865 30 A HA -0.275 4.049 4.320 0.007 0.000 0.217 30 A C 2.357 179.944 177.584 0.005 0.000 1.191 30 A CA 2.126 54.139 52.037 -0.039 0.000 0.623 30 A CB -0.588 18.433 19.000 0.035 0.000 0.826 30 A HN 0.506 nan 8.150 nan 0.000 0.444 31 R N -0.982 119.513 120.500 -0.008 0.000 2.103 31 R HA -0.163 4.181 4.340 0.007 0.000 0.242 31 R C 2.410 178.725 176.300 0.025 0.000 1.142 31 R CA 1.545 57.657 56.100 0.021 0.000 0.960 31 R CB -0.337 29.974 30.300 0.019 0.000 0.858 31 R HN 0.556 nan 8.270 nan 0.000 0.439 32 Q N -0.220 119.562 119.800 -0.029 0.000 2.124 32 Q HA -0.146 4.198 4.340 0.007 0.000 0.202 32 Q C 1.931 177.972 176.000 0.067 0.000 0.977 32 Q CA 1.546 57.337 55.803 -0.021 0.000 0.850 32 Q CB -0.428 28.253 28.738 -0.094 0.000 0.901 32 Q HN 0.661 nan 8.270 nan 0.000 0.429 33 H N -0.173 118.899 119.070 0.003 0.000 2.319 33 H HA -0.139 4.421 4.556 0.007 0.000 0.299 33 H C 2.439 177.842 175.328 0.124 0.000 1.092 33 H CA 1.379 57.470 56.048 0.071 0.000 1.302 33 H CB 0.385 30.217 29.762 0.117 0.000 1.373 33 H HN 0.141 nan 8.280 nan 0.000 0.497 34 Q N 0.149 120.077 119.800 0.213 0.000 2.045 34 Q HA -0.205 4.139 4.340 0.007 0.000 0.206 34 Q C 2.745 178.806 176.000 0.102 0.000 0.991 34 Q CA 1.095 56.976 55.803 0.130 0.000 0.851 34 Q CB -0.812 27.980 28.738 0.090 0.000 0.911 34 Q HN 0.673 nan 8.270 nan 0.000 0.418 35 A N 0.285 123.158 122.820 0.089 0.000 1.883 35 A HA -0.147 4.177 4.320 0.007 0.000 0.217 35 A C 2.183 179.804 177.584 0.061 0.000 1.186 35 A CA 1.823 53.900 52.037 0.066 0.000 0.624 35 A CB -0.683 18.355 19.000 0.063 0.000 0.822 35 A HN 0.545 nan 8.150 nan 0.000 0.444 36 I N -0.362 120.257 120.570 0.082 0.000 2.163 36 I HA -0.281 3.893 4.170 0.007 0.000 0.243 36 I C 2.371 178.540 176.117 0.085 0.000 1.085 36 I CA 1.283 62.628 61.300 0.075 0.000 1.347 36 I CB -0.345 37.724 38.000 0.115 0.000 1.044 36 I HN 0.290 nan 8.210 nan 0.000 0.408 37 L N 0.381 121.676 121.223 0.121 0.000 2.093 37 L HA -0.118 4.226 4.340 0.007 0.000 0.208 37 L C 2.596 179.480 176.870 0.024 0.000 1.085 37 L CA 1.103 55.976 54.840 0.055 0.000 0.755 37 L CB -0.668 41.413 42.059 0.037 0.000 0.904 37 L HN 0.205 nan 8.230 nan 0.000 0.435 38 A N -1.332 121.508 122.820 0.033 0.000 2.239 38 A HA -0.025 4.299 4.320 0.007 0.000 0.209 38 A C 1.243 178.833 177.584 0.010 0.000 1.171 38 A CA 0.575 52.623 52.037 0.019 0.000 0.768 38 A CB -0.237 18.778 19.000 0.026 0.000 0.790 38 A HN 0.263 nan 8.150 nan 0.000 0.478 39 S N -0.166 115.537 115.700 0.005 0.000 2.498 39 S HA 0.488 4.962 4.470 0.007 0.000 0.317 39 S C -1.399 173.190 174.600 -0.019 0.000 1.090 39 S CA -1.495 56.701 58.200 -0.007 0.000 1.089 39 S CB 1.266 64.458 63.200 -0.013 0.000 0.997 39 S HN 0.159 nan 8.310 nan 0.000 0.470 40 P HA -0.068 nan 4.420 nan 0.000 0.216 40 P C -0.157 177.126 177.300 -0.029 0.000 1.150 40 P CA 1.065 64.154 63.100 -0.018 0.000 0.837 40 P CB -0.021 31.672 31.700 -0.011 0.000 0.786 41 N N -0.093 118.585 118.700 -0.036 0.000 2.482 41 N HA 0.297 5.041 4.740 0.007 0.000 0.279 41 N C -2.476 172.962 175.510 -0.119 0.000 1.182 41 N CA -1.804 51.213 53.050 -0.056 0.000 0.969 41 N CB -0.249 38.217 38.487 -0.034 0.000 1.201 41 N HN -0.017 nan 8.380 nan 0.000 0.523 42 P HA 0.091 nan 4.420 nan 0.000 0.269 42 P C -0.475 176.577 177.300 -0.413 0.000 1.215 42 P CA -0.016 62.818 63.100 -0.445 0.000 0.780 42 P CB 0.444 31.669 31.700 -0.792 0.000 0.898 43 N N 1.337 119.784 118.700 -0.421 0.000 2.531 43 N HA 0.110 4.854 4.740 0.007 0.000 0.268 43 N C -0.020 175.356 175.510 -0.223 0.000 1.023 43 N CA -0.540 52.377 53.050 -0.222 0.000 0.896 43 N CB 0.361 38.826 38.487 -0.036 0.000 1.233 43 N HN 0.329 nan 8.380 nan 0.000 0.512 44 W N 2.414 123.768 121.300 0.090 0.000 2.525 44 W HA -0.021 4.642 4.660 0.006 0.000 0.259 44 W C 1.638 178.206 176.519 0.083 0.000 1.253 44 W CA -0.121 57.267 57.345 0.070 0.000 1.262 44 W CB -0.166 29.330 29.460 0.060 0.000 1.122 44 W HN 0.570 nan 8.180 nan 0.000 0.607 45 F N 1.609 121.658 119.950 0.165 0.000 2.163 45 F HA -0.184 4.347 4.527 0.007 0.000 0.297 45 F C 1.965 177.806 175.800 0.068 0.000 1.094 45 F CA 1.826 59.886 58.000 0.099 0.000 1.290 45 F CB -0.529 38.507 39.000 0.059 0.000 1.017 45 F HN -0.276 nan 8.300 nan 0.000 0.483 46 D N 0.782 121.174 120.400 -0.012 0.000 2.117 46 D HA -0.164 4.480 4.640 0.007 0.000 0.197 46 D C 2.450 178.660 176.300 -0.150 0.000 0.987 46 D CA 1.727 55.654 54.000 -0.122 0.000 0.829 46 D CB -0.331 40.476 40.800 0.011 0.000 0.961 46 D HN 0.369 nan 8.370 nan 0.000 0.460 47 I N 0.835 121.361 120.570 -0.075 0.000 2.133 47 I HA -0.247 3.927 4.170 0.007 0.000 0.238 47 I C 2.435 178.558 176.117 0.010 0.000 1.074 47 I CA 0.807 62.097 61.300 -0.018 0.000 1.342 47 I CB -0.185 37.837 38.000 0.037 0.000 1.053 47 I HN -0.119 nan 8.210 nan 0.000 0.404 48 S N 0.113 115.837 115.700 0.040 0.000 2.380 48 S HA -0.336 4.138 4.470 0.007 0.000 0.229 48 S C 1.906 176.469 174.600 -0.062 0.000 1.043 48 S CA 1.976 60.182 58.200 0.010 0.000 1.038 48 S CB -0.410 62.791 63.200 0.003 0.000 0.872 48 S HN 0.433 nan 8.310 nan 0.000 0.456 49 Q N 0.900 120.545 119.800 -0.258 0.000 2.123 49 Q HA 0.007 4.351 4.340 0.007 0.000 0.199 49 Q C 2.030 177.995 176.000 -0.058 0.000 0.966 49 Q CA 0.948 56.609 55.803 -0.235 0.000 0.845 49 Q CB -0.545 27.817 28.738 -0.627 0.000 0.907 49 Q HN 0.432 nan 8.270 nan 0.000 0.439 50 L N 0.009 121.175 121.223 -0.095 0.000 1.990 50 L HA -0.193 4.151 4.340 0.007 0.000 0.213 50 L C 1.943 178.811 176.870 -0.003 0.000 1.072 50 L CA 1.943 56.745 54.840 -0.064 0.000 0.755 50 L CB -0.760 41.249 42.059 -0.083 0.000 0.889 50 L HN 0.418 nan 8.230 nan 0.000 0.432 51 L N -1.835 119.409 121.223 0.036 0.000 2.046 51 L HA -0.265 4.079 4.340 0.007 0.000 0.208 51 L C 2.515 179.457 176.870 0.121 0.000 1.077 51 L CA 1.779 56.663 54.840 0.074 0.000 0.747 51 L CB -0.840 41.275 42.059 0.093 0.000 0.896 51 L HN 0.585 nan 8.230 nan 0.000 0.432 52 W N 0.869 122.134 121.300 -0.057 0.000 2.318 52 W HA -0.257 4.406 4.660 0.006 0.000 0.313 52 W C 2.178 178.665 176.519 -0.054 0.000 1.221 52 W CA 1.440 58.753 57.345 -0.052 0.000 1.266 52 W CB -0.073 29.347 29.460 -0.066 0.000 1.150 52 W HN 0.142 nan 8.180 nan 0.000 0.496 53 L N 0.159 121.363 121.223 -0.033 0.000 2.056 53 L HA -0.285 4.059 4.340 0.007 0.000 0.207 53 L C 2.711 179.467 176.870 -0.190 0.000 1.078 53 L CA 1.410 56.159 54.840 -0.152 0.000 0.749 53 L CB -0.741 41.271 42.059 -0.079 0.000 0.901 53 L HN -0.018 nan 8.230 nan 0.000 0.433 54 M N -0.807 118.738 119.600 -0.091 0.000 2.117 54 M HA -0.189 4.295 4.480 0.007 0.000 0.262 54 M C 2.537 178.773 176.300 -0.106 0.000 1.065 54 M CA 1.800 57.082 55.300 -0.030 0.000 1.114 54 M CB -0.536 32.111 32.600 0.077 0.000 1.361 54 M HN 0.317 nan 8.290 nan 0.000 0.408 55 A N 0.281 123.006 122.820 -0.158 0.000 1.883 55 A HA -0.254 4.071 4.320 0.007 0.000 0.217 55 A C 1.753 179.153 177.584 -0.306 0.000 1.186 55 A CA 2.456 54.366 52.037 -0.213 0.000 0.624 55 A CB -0.971 17.870 19.000 -0.265 0.000 0.822 55 A HN 0.510 nan 8.150 nan 0.000 0.444 56 D N -0.597 119.542 120.400 -0.435 0.000 2.117 56 D HA -0.074 4.570 4.640 0.007 0.000 0.198 56 D C 1.747 177.874 176.300 -0.289 0.000 0.982 56 D CA 1.144 54.895 54.000 -0.416 0.000 0.828 56 D CB -0.183 40.330 40.800 -0.479 0.000 0.967 56 D HN 0.471 nan 8.370 nan 0.000 0.464 57 I N 0.090 120.486 120.570 -0.291 0.000 2.194 57 I HA -0.271 3.903 4.170 0.007 0.000 0.246 57 I C 2.235 178.228 176.117 -0.207 0.000 1.093 57 I CA 1.070 62.186 61.300 -0.306 0.000 1.355 57 I CB -0.219 37.438 38.000 -0.571 0.000 1.046 57 I HN 0.011 nan 8.210 nan 0.000 0.413 58 K N 1.301 121.606 120.400 -0.158 0.000 2.057 58 K HA -0.211 4.113 4.320 0.007 0.000 0.206 58 K C 1.982 178.523 176.600 -0.098 0.000 1.050 58 K CA 1.629 57.869 56.287 -0.078 0.000 0.935 58 K CB -0.244 32.231 32.500 -0.042 0.000 0.715 58 K HN 0.349 nan 8.250 nan 0.000 0.439 59 E N -0.754 119.357 120.200 -0.148 0.000 2.047 59 E HA -0.149 4.205 4.350 0.007 0.000 0.191 59 E C 1.345 177.819 176.600 -0.210 0.000 0.987 59 E CA 1.722 58.024 56.400 -0.162 0.000 0.799 59 E CB -0.053 29.536 29.700 -0.185 0.000 0.752 59 E HN 0.366 nan 8.360 nan 0.000 0.449 60 T N 0.630 115.041 114.554 -0.238 0.000 2.770 60 T HA -0.056 4.298 4.350 0.007 0.000 0.263 60 T C 1.901 176.434 174.700 -0.278 0.000 1.039 60 T CA 1.184 63.082 62.100 -0.337 0.000 1.142 60 T CB -0.342 68.377 68.868 -0.248 0.000 0.868 60 T HN 0.339 nan 8.240 nan 0.000 0.435 61 A N 2.067 124.828 122.820 -0.098 0.000 1.917 61 A HA -0.240 4.084 4.320 0.007 0.000 0.219 61 A C 2.152 179.738 177.584 0.003 0.000 1.182 61 A CA 2.286 54.385 52.037 0.103 0.000 0.633 61 A CB -0.984 18.147 19.000 0.217 0.000 0.819 61 A HN 0.525 nan 8.150 nan 0.000 0.448 62 N N -0.477 118.187 118.700 -0.061 0.000 2.120 62 N HA -0.154 4.590 4.740 0.007 0.000 0.188 62 N C 1.690 177.120 175.510 -0.134 0.000 1.024 62 N CA 1.650 54.663 53.050 -0.063 0.000 0.852 62 N CB -0.186 38.261 38.487 -0.067 0.000 1.003 62 N HN 0.405 nan 8.380 nan 0.000 0.424 63 E N -0.089 119.967 120.200 -0.239 0.000 2.110 63 E HA -0.097 4.257 4.350 0.007 0.000 0.193 63 E C 2.027 178.469 176.600 -0.264 0.000 0.988 63 E CA 0.641 56.871 56.400 -0.282 0.000 0.804 63 E CB -0.358 29.034 29.700 -0.513 0.000 0.745 63 E HN 0.244 nan 8.360 nan 0.000 0.458 64 V N 0.948 120.640 119.914 -0.369 0.000 2.427 64 V HA -0.213 3.912 4.120 0.007 0.000 0.248 64 V C 2.539 178.380 176.094 -0.423 0.000 1.051 64 V CA 1.659 63.691 62.300 -0.447 0.000 1.048 64 V CB -0.430 30.880 31.823 -0.856 0.000 0.666 64 V HN 0.154 nan 8.190 nan 0.000 0.456 65 R N -0.012 120.308 120.500 -0.300 0.000 2.075 65 R HA -0.132 4.212 4.340 0.007 0.000 0.232 65 R C 2.418 178.688 176.300 -0.049 0.000 1.126 65 R CA 1.483 57.527 56.100 -0.094 0.000 0.963 65 R CB -0.095 30.237 30.300 0.054 0.000 0.858 65 R HN 0.452 nan 8.270 nan 0.000 0.435 66 K N -0.316 120.048 120.400 -0.059 0.000 2.025 66 K HA -0.112 4.212 4.320 0.007 0.000 0.207 66 K C 2.278 178.868 176.600 -0.017 0.000 1.049 66 K CA 1.512 57.782 56.287 -0.028 0.000 0.933 66 K CB 0.057 32.536 32.500 -0.034 0.000 0.714 66 K HN -0.083 nan 8.250 nan 0.000 0.438 67 K N 1.086 121.465 120.400 -0.035 0.000 2.063 67 K HA -0.078 4.246 4.320 0.007 0.000 0.208 67 K C 2.152 178.759 176.600 0.011 0.000 1.048 67 K CA 1.093 57.376 56.287 -0.007 0.000 0.928 67 K CB -0.607 31.893 32.500 0.000 0.000 0.713 67 K HN 0.214 nan 8.250 nan 0.000 0.442 68 L N 0.452 121.665 121.223 -0.016 0.000 2.093 68 L HA -0.107 4.237 4.340 0.007 0.000 0.208 68 L C 2.600 179.575 176.870 0.176 0.000 1.085 68 L CA 1.367 56.244 54.840 0.061 0.000 0.755 68 L CB -0.407 41.618 42.059 -0.056 0.000 0.904 68 L HN 0.174 nan 8.230 nan 0.000 0.435 69 K N 0.825 121.284 120.400 0.098 0.000 2.057 69 K HA -0.207 4.117 4.320 0.007 0.000 0.207 69 K C 1.809 178.441 176.600 0.053 0.000 1.049 69 K CA 1.564 57.902 56.287 0.085 0.000 0.931 69 K CB -0.095 32.435 32.500 0.049 0.000 0.714 69 K HN 0.239 nan 8.250 nan 0.000 0.440 70 E N 0.069 120.295 120.200 0.042 0.000 2.038 70 E HA -0.166 4.188 4.350 0.007 0.000 0.195 70 E C 2.027 178.645 176.600 0.031 0.000 1.000 70 E CA 1.912 58.327 56.400 0.025 0.000 0.803 70 E CB -0.202 29.511 29.700 0.022 0.000 0.750 70 E HN 0.302 nan 8.360 nan 0.000 0.448 71 I N 0.934 121.554 120.570 0.084 0.000 2.151 71 I HA -0.324 3.850 4.170 0.007 0.000 0.243 71 I C 2.657 178.758 176.117 -0.027 0.000 1.080 71 I CA 1.439 62.804 61.300 0.108 0.000 1.339 71 I CB -0.321 37.850 38.000 0.285 0.000 1.039 71 I HN 0.210 nan 8.210 nan 0.000 0.409 72 E N 0.768 120.921 120.200 -0.078 0.000 2.085 72 E HA -0.293 4.061 4.350 0.007 0.000 0.194 72 E C 2.188 178.706 176.600 -0.138 0.000 0.994 72 E CA 1.430 57.672 56.400 -0.264 0.000 0.801 72 E CB 0.006 29.612 29.700 -0.156 0.000 0.743 72 E HN 0.540 nan 8.360 nan 0.000 0.453 73 Q N -0.269 119.491 119.800 -0.067 0.000 2.172 73 Q HA -0.093 4.251 4.340 0.007 0.000 0.200 73 Q C 2.264 178.222 176.000 -0.071 0.000 0.964 73 Q CA 1.216 56.985 55.803 -0.057 0.000 0.855 73 Q CB 0.025 28.744 28.738 -0.033 0.000 0.918 73 Q HN 0.167 nan 8.270 nan 0.000 0.444 74 S N 0.609 116.264 115.700 -0.075 0.000 2.368 74 S HA -0.110 4.364 4.470 0.007 0.000 0.224 74 S C 1.904 176.436 174.600 -0.113 0.000 1.029 74 S CA 0.739 58.883 58.200 -0.094 0.000 0.988 74 S CB -0.139 63.008 63.200 -0.088 0.000 0.838 74 S HN 0.307 nan 8.310 nan 0.000 0.462 75 I N 1.436 121.927 120.570 -0.131 0.000 2.208 75 I HA -0.189 3.985 4.170 0.007 0.000 0.245 75 I C 2.604 178.653 176.117 -0.113 0.000 1.097 75 I CA 1.641 62.855 61.300 -0.143 0.000 1.363 75 I CB -0.468 37.422 38.000 -0.183 0.000 1.051 75 I HN 0.420 nan 8.210 nan 0.000 0.413 76 E N 0.617 120.754 120.200 -0.104 0.000 2.085 76 E HA -0.312 4.042 4.350 0.007 0.000 0.194 76 E C 2.197 178.757 176.600 -0.066 0.000 0.994 76 E CA 1.692 58.046 56.400 -0.077 0.000 0.801 76 E CB -0.185 29.477 29.700 -0.064 0.000 0.743 76 E HN 0.673 nan 8.360 nan 0.000 0.453 77 Q N 0.205 119.963 119.800 -0.070 0.000 2.049 77 Q HA -0.133 4.211 4.340 0.007 0.000 0.198 77 Q C 2.230 178.193 176.000 -0.063 0.000 0.971 77 Q CA 1.578 57.343 55.803 -0.062 0.000 0.833 77 Q CB -0.440 28.259 28.738 -0.065 0.000 0.896 77 Q HN 0.251 nan 8.270 nan 0.000 0.434 78 E N 2.120 122.275 120.200 -0.076 0.000 2.110 78 E HA -0.127 4.227 4.350 0.007 0.000 0.193 78 E C 1.003 177.566 176.600 -0.061 0.000 0.988 78 E CA 1.181 57.538 56.400 -0.072 0.000 0.804 78 E CB -0.360 29.286 29.700 -0.090 0.000 0.745 78 E HN 0.693 nan 8.360 nan 0.000 0.458 84 S N 1.460 117.148 115.700 -0.021 0.000 2.573 84 S HA 0.131 4.605 4.470 0.007 0.000 0.277 84 S C 0.173 174.759 174.600 -0.024 0.000 1.346 84 S CA -0.184 57.999 58.200 -0.028 0.000 1.034 84 S CB 0.795 63.973 63.200 -0.035 0.000 0.879 84 S HN 0.673 nan 8.310 nan 0.000 0.528 85 S N 1.496 117.179 115.700 -0.029 0.000 2.617 85 S HA 0.472 4.946 4.470 0.007 0.000 0.259 85 S C 1.333 175.917 174.600 -0.025 0.000 1.301 85 S CA -0.335 57.851 58.200 -0.024 0.000 0.984 85 S CB 0.469 63.654 63.200 -0.025 0.000 0.954 85 S HN 0.811 nan 8.310 nan 0.000 0.572 86 A N 0.692 123.503 122.820 -0.015 0.000 1.872 86 A HA -0.017 4.307 4.320 0.007 0.000 0.214 86 A C 1.839 179.411 177.584 -0.021 0.000 1.187 86 A CA 1.513 53.546 52.037 -0.007 0.000 0.614 86 A CB -1.257 17.749 19.000 0.010 0.000 0.826 86 A HN 0.867 nan 8.150 nan 0.000 0.442 87 D N -0.257 120.124 120.400 -0.032 0.000 2.104 87 D HA -0.161 4.483 4.640 0.007 0.000 0.194 87 D C 1.843 178.053 176.300 -0.149 0.000 0.994 87 D CA 1.422 55.378 54.000 -0.075 0.000 0.830 87 D CB -0.481 40.280 40.800 -0.066 0.000 0.959 87 D HN 0.305 nan 8.370 nan 0.000 0.452 88 L N 1.268 122.417 121.223 -0.124 0.000 2.042 88 L HA -0.176 4.169 4.340 0.007 0.000 0.210 88 L C 1.916 178.709 176.870 -0.128 0.000 1.076 88 L CA 1.823 56.576 54.840 -0.145 0.000 0.749 88 L CB -0.384 41.614 42.059 -0.102 0.000 0.893 88 L HN -0.101 nan 8.230 nan 0.000 0.432 89 K N -0.622 119.733 120.400 -0.076 0.000 2.057 89 K HA -0.117 4.207 4.320 0.007 0.000 0.207 89 K C 2.105 178.684 176.600 -0.035 0.000 1.049 89 K CA 1.780 58.042 56.287 -0.043 0.000 0.931 89 K CB -0.266 32.224 32.500 -0.016 0.000 0.714 89 K HN 0.355 nan 8.250 nan 0.000 0.440 90 I N 0.614 121.160 120.570 -0.041 0.000 2.208 90 I HA -0.330 3.844 4.170 0.007 0.000 0.245 90 I C 2.404 178.490 176.117 -0.053 0.000 1.097 90 I CA 1.373 62.675 61.300 0.004 0.000 1.363 90 I CB -0.181 37.842 38.000 0.038 0.000 1.051 90 I HN 0.139 nan 8.210 nan 0.000 0.413 91 R N 0.560 120.893 120.500 -0.279 0.000 2.090 91 R HA -0.107 4.237 4.340 0.007 0.000 0.228 91 R C 2.307 178.558 176.300 -0.081 0.000 1.110 91 R CA 1.141 56.955 56.100 -0.476 0.000 0.973 91 R CB -0.048 29.759 30.300 -0.822 0.000 0.869 91 R HN 0.266 nan 8.270 nan 0.000 0.440 92 K N -0.309 120.054 120.400 -0.061 0.000 2.057 92 K HA -0.069 4.255 4.320 0.007 0.000 0.206 92 K C 2.120 178.783 176.600 0.105 0.000 1.050 92 K CA 0.936 57.232 56.287 0.015 0.000 0.935 92 K CB 0.075 32.564 32.500 -0.019 0.000 0.715 92 K HN -0.055 nan 8.250 nan 0.000 0.439 93 R N 1.019 121.571 120.500 0.086 0.000 2.070 93 R HA -0.087 4.257 4.340 0.007 0.000 0.233 93 R C 2.244 178.634 176.300 0.149 0.000 1.137 93 R CA 1.299 57.462 56.100 0.105 0.000 0.945 93 R CB -0.700 29.654 30.300 0.091 0.000 0.845 93 R HN 0.315 nan 8.270 nan 0.000 0.430 94 Q N -0.243 119.680 119.800 0.205 0.000 2.084 94 Q HA -0.178 4.166 4.340 0.007 0.000 0.202 94 Q C 2.099 178.233 176.000 0.223 0.000 0.978 94 Q CA 1.265 57.217 55.803 0.248 0.000 0.844 94 Q CB -0.451 28.536 28.738 0.414 0.000 0.898 94 Q HN 0.544 nan 8.270 nan 0.000 0.426 95 H N 0.907 120.080 119.070 0.171 0.000 2.319 95 H HA -0.120 4.439 4.556 0.005 0.000 0.299 95 H C 1.535 176.917 175.328 0.090 0.000 1.092 95 H CA 1.781 57.904 56.048 0.125 0.000 1.302 95 H CB 0.391 30.216 29.762 0.104 0.000 1.373 95 H HN 0.328 nan 8.280 nan 0.000 0.497 96 E N 0.162 120.485 120.200 0.205 0.000 2.077 96 E HA -0.162 4.192 4.350 0.007 0.000 0.193 96 E C 2.356 178.990 176.600 0.056 0.000 0.989 96 E CA 0.994 57.471 56.400 0.129 0.000 0.800 96 E CB -0.009 29.769 29.700 0.130 0.000 0.746 96 E HN 0.567 nan 8.360 nan 0.000 0.452 97 E N 0.964 121.204 120.200 0.065 0.000 2.047 97 E HA -0.197 4.157 4.350 0.007 0.000 0.191 97 E C 2.165 178.782 176.600 0.029 0.000 0.987 97 E CA 0.752 57.183 56.400 0.051 0.000 0.799 97 E CB -0.033 29.706 29.700 0.064 0.000 0.752 97 E HN 0.242 nan 8.360 nan 0.000 0.449 98 L N 1.027 122.252 121.223 0.003 0.000 2.042 98 L HA -0.203 4.141 4.340 0.007 0.000 0.210 98 L C 2.716 179.576 176.870 -0.016 0.000 1.076 98 L CA 1.284 56.108 54.840 -0.027 0.000 0.749 98 L CB -0.505 41.506 42.059 -0.079 0.000 0.893 98 L HN 0.150 nan 8.230 nan 0.000 0.432 99 E N 0.177 120.331 120.200 -0.076 0.000 2.038 99 E HA -0.229 4.125 4.350 0.007 0.000 0.195 99 E C 2.314 178.962 176.600 0.080 0.000 1.000 99 E CA 1.198 57.604 56.400 0.009 0.000 0.803 99 E CB -0.187 29.490 29.700 -0.038 0.000 0.750 99 E HN 0.447 nan 8.360 nan 0.000 0.448 100 R N 0.744 121.273 120.500 0.049 0.000 2.112 100 R HA -0.162 4.182 4.340 0.007 0.000 0.242 100 R C 2.596 178.930 176.300 0.057 0.000 1.137 100 R CA 1.767 57.895 56.100 0.046 0.000 0.944 100 R CB -0.277 30.047 30.300 0.039 0.000 0.857 100 R HN -0.078 nan 8.270 nan 0.000 0.435 101 K N -0.151 120.292 120.400 0.072 0.000 2.097 101 K HA -0.128 4.196 4.320 0.007 0.000 0.206 101 K C 1.721 178.405 176.600 0.139 0.000 1.049 101 K CA 1.350 57.686 56.287 0.082 0.000 0.933 101 K CB -0.601 31.941 32.500 0.070 0.000 0.717 101 K HN 0.258 nan 8.250 nan 0.000 0.442 102 F N 1.779 121.718 119.950 -0.018 0.000 2.128 102 F HA -0.145 4.387 4.527 0.009 0.000 0.295 102 F C 2.418 178.215 175.800 -0.004 0.000 1.100 102 F CA 1.253 59.243 58.000 -0.016 0.000 1.260 102 F CB -0.612 38.370 39.000 -0.030 0.000 1.009 102 F HN -0.080 nan 8.300 nan 0.000 0.476 103 R N 0.139 120.568 120.500 -0.119 0.000 2.091 103 R HA -0.209 4.135 4.340 0.007 0.000 0.238 103 R C 2.218 178.447 176.300 -0.119 0.000 1.136 103 R CA 1.484 57.468 56.100 -0.193 0.000 0.959 103 R CB -1.484 28.770 30.300 -0.078 0.000 0.856 103 R HN 0.697 nan 8.270 nan 0.000 0.437 104 E N 0.001 120.175 120.200 -0.042 0.000 2.085 104 E HA -0.167 4.187 4.350 0.007 0.000 0.194 104 E C 1.978 178.569 176.600 -0.016 0.000 0.994 104 E CA 1.638 58.028 56.400 -0.016 0.000 0.801 104 E CB -0.217 29.489 29.700 0.011 0.000 0.743 104 E HN 0.288 nan 8.360 nan 0.000 0.453 105 V N 0.475 120.381 119.914 -0.013 0.000 2.548 105 V HA -0.178 3.946 4.120 0.007 0.000 0.249 105 V C 2.094 178.182 176.094 -0.010 0.000 1.055 105 V CA 1.297 63.601 62.300 0.006 0.000 1.065 105 V CB -0.102 31.748 31.823 0.044 0.000 0.681 105 V HN 0.361 nan 8.190 nan 0.000 0.462 106 M N -0.554 118.983 119.600 -0.104 0.000 2.288 106 M HA -0.051 4.433 4.480 0.007 0.000 0.266 106 M C 2.090 178.391 176.300 0.002 0.000 1.072 106 M CA 1.450 56.710 55.300 -0.067 0.000 1.132 106 M CB -1.284 31.145 32.600 -0.285 0.000 1.386 106 M HN 0.290 nan 8.290 nan 0.000 0.432 107 K N 0.459 120.832 120.400 -0.044 0.000 2.032 107 K HA -0.192 4.132 4.320 0.007 0.000 0.209 107 K C 2.137 178.745 176.600 0.014 0.000 1.048 107 K CA 1.994 58.267 56.287 -0.023 0.000 0.927 107 K CB -0.008 32.474 32.500 -0.029 0.000 0.712 107 K HN 0.202 nan 8.250 nan 0.000 0.441 108 E N -0.161 120.058 120.200 0.033 0.000 2.085 108 E HA -0.228 4.126 4.350 0.007 0.000 0.194 108 E C 1.825 178.491 176.600 0.110 0.000 0.994 108 E CA 1.604 58.039 56.400 0.058 0.000 0.801 108 E CB -0.620 29.112 29.700 0.054 0.000 0.743 108 E HN 0.538 nan 8.360 nan 0.000 0.453 109 Y N 2.066 122.352 120.300 -0.025 0.000 2.145 109 Y HA -0.143 4.411 4.550 0.007 0.000 0.286 109 Y C 2.008 177.909 175.900 0.001 0.000 1.145 109 Y CA 2.132 60.222 58.100 -0.017 0.000 1.148 109 Y CB -0.693 37.744 38.460 -0.039 0.000 0.981 109 Y HN 0.213 nan 8.280 nan 0.000 0.507 110 N N 0.572 119.206 118.700 -0.111 0.000 2.084 110 N HA -0.170 4.574 4.740 0.007 0.000 0.190 110 N C 2.068 177.516 175.510 -0.103 0.000 1.030 110 N CA 1.653 54.588 53.050 -0.192 0.000 0.849 110 N CB -0.986 37.434 38.487 -0.112 0.000 1.012 110 N HN 0.477 nan 8.380 nan 0.000 0.423 111 A N 0.456 123.255 122.820 -0.035 0.000 1.940 111 A HA -0.145 4.179 4.320 0.007 0.000 0.219 111 A C 2.300 179.895 177.584 0.017 0.000 1.176 111 A CA 2.063 54.096 52.037 -0.007 0.000 0.631 111 A CB -1.055 17.951 19.000 0.009 0.000 0.814 111 A HN 0.362 nan 8.150 nan 0.000 0.446 112 T N -0.201 114.381 114.554 0.046 0.000 2.821 112 T HA -0.143 4.211 4.350 0.007 0.000 0.267 112 T C 2.019 176.822 174.700 0.173 0.000 1.046 112 T CA 1.611 63.791 62.100 0.133 0.000 1.139 112 T CB -0.199 68.774 68.868 0.176 0.000 0.871 112 T HN 0.642 nan 8.240 nan 0.000 0.454 113 Q N 0.648 120.473 119.800 0.043 0.000 2.123 113 Q HA -0.055 4.289 4.340 0.007 0.000 0.199 113 Q C 2.579 178.578 176.000 -0.001 0.000 0.966 113 Q CA 1.027 56.840 55.803 0.017 0.000 0.845 113 Q CB -0.117 28.517 28.738 -0.173 0.000 0.907 113 Q HN 0.603 nan 8.270 nan 0.000 0.439 114 Q N 0.491 120.275 119.800 -0.027 0.000 2.050 114 Q HA -0.176 4.168 4.340 0.007 0.000 0.202 114 Q C 1.615 177.597 176.000 -0.030 0.000 0.980 114 Q CA 1.252 57.037 55.803 -0.030 0.000 0.840 114 Q CB 0.056 28.773 28.738 -0.034 0.000 0.898 114 Q HN 0.345 nan 8.270 nan 0.000 0.424 115 D N -0.057 120.336 120.400 -0.012 0.000 2.104 115 D HA -0.201 4.443 4.640 0.007 0.000 0.194 115 D C 1.678 177.934 176.300 -0.072 0.000 0.994 115 D CA 1.204 55.191 54.000 -0.022 0.000 0.830 115 D CB -0.378 40.434 40.800 0.020 0.000 0.959 115 D HN 0.287 nan 8.370 nan 0.000 0.452 116 Y N 1.794 121.959 120.300 -0.224 0.000 2.145 116 Y HA -0.213 4.341 4.550 0.008 0.000 0.286 116 Y C 2.523 178.283 175.900 -0.234 0.000 1.145 116 Y CA 1.973 59.846 58.100 -0.378 0.000 1.148 116 Y CB -0.205 37.678 38.460 -0.962 0.000 0.981 116 Y HN -0.199 nan 8.280 nan 0.000 0.507 117 R N 0.847 121.248 120.500 -0.166 0.000 2.103 117 R HA -0.251 4.093 4.340 0.007 0.000 0.242 117 R C 2.491 178.645 176.300 -0.243 0.000 1.142 117 R CA 2.259 58.251 56.100 -0.179 0.000 0.960 117 R CB -0.371 29.908 30.300 -0.034 0.000 0.858 117 R HN 0.447 nan 8.270 nan 0.000 0.439 118 K N 0.248 120.539 120.400 -0.183 0.000 1.984 118 K HA -0.154 4.171 4.320 0.007 0.000 0.209 118 K C 2.192 178.681 176.600 -0.185 0.000 1.046 118 K CA 1.391 57.590 56.287 -0.146 0.000 0.934 118 K CB -0.087 32.355 32.500 -0.096 0.000 0.717 118 K HN 0.147 nan 8.250 nan 0.000 0.438 119 R N 0.230 120.600 120.500 -0.217 0.000 2.103 119 R HA -0.158 4.186 4.340 0.007 0.000 0.242 119 R C 2.431 178.562 176.300 -0.281 0.000 1.142 119 R CA 1.497 57.469 56.100 -0.213 0.000 0.960 119 R CB -0.485 29.700 30.300 -0.192 0.000 0.858 119 R HN 0.326 nan 8.270 nan 0.000 0.439 120 A N 1.045 123.577 122.820 -0.479 0.000 1.902 120 A HA -0.220 4.104 4.320 0.007 0.000 0.217 120 A C 2.138 179.573 177.584 -0.248 0.000 1.181 120 A CA 1.663 53.416 52.037 -0.472 0.000 0.623 120 A CB -0.396 18.135 19.000 -0.781 0.000 0.818 120 A HN 0.147 nan 8.150 nan 0.000 0.443 121 R N 0.074 120.450 120.500 -0.208 0.000 2.075 121 R HA -0.045 4.299 4.340 0.007 0.000 0.232 121 R C 2.102 178.342 176.300 -0.101 0.000 1.126 121 R CA 1.964 57.989 56.100 -0.126 0.000 0.963 121 R CB -0.405 29.833 30.300 -0.104 0.000 0.858 121 R HN 0.510 nan 8.270 nan 0.000 0.435 122 K N -0.462 119.873 120.400 -0.108 0.000 2.032 122 K HA -0.200 4.124 4.320 0.007 0.000 0.209 122 K C 2.329 178.884 176.600 -0.075 0.000 1.048 122 K CA 1.729 57.967 56.287 -0.082 0.000 0.927 122 K CB -0.151 32.300 32.500 -0.081 0.000 0.712 122 K HN 0.041 nan 8.250 nan 0.000 0.441 123 R N 1.484 121.928 120.500 -0.093 0.000 2.080 123 R HA -0.125 4.219 4.340 0.007 0.000 0.236 123 R C 1.886 178.150 176.300 -0.060 0.000 1.137 123 R CA 1.993 58.048 56.100 -0.075 0.000 0.943 123 R CB -1.372 28.874 30.300 -0.089 0.000 0.846 123 R HN 0.516 nan 8.270 nan 0.000 0.431 124 N N 0.203 118.863 118.700 -0.068 0.000 2.132 124 N HA -0.181 4.564 4.740 0.007 0.000 0.191 124 N C 1.824 177.312 175.510 -0.037 0.000 1.015 124 N CA 2.123 55.143 53.050 -0.049 0.000 0.864 124 N CB -0.186 38.269 38.487 -0.054 0.000 1.006 124 N HN 0.457 nan 8.380 nan 0.000 0.430 125 L N 0.526 121.725 121.223 -0.041 0.000 2.395 125 L HA 0.046 4.390 4.340 0.007 0.000 0.218 125 L C 1.627 178.481 176.870 -0.027 0.000 1.130 125 L CA 0.627 55.448 54.840 -0.032 0.000 0.826 125 L CB -0.474 41.565 42.059 -0.034 0.000 0.941 125 L HN 0.216 nan 8.230 nan 0.000 0.451 126 E N 0.000 120.182 120.200 -0.030 0.000 2.725 126 E HA 0.000 4.354 4.350 0.007 0.000 0.291 126 E CA 0.000 56.385 56.400 -0.025 0.000 0.976 126 E CB 0.000 29.683 29.700 -0.028 0.000 0.812 126 E HN 0.000 nan 8.360 nan 0.000 0.440