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 2fup_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDSPTLLDLF AEDIGHANQL LQLVDEEFQA LERRELPVLQ QLLGAKQPLX DATA SEQUENCE QQLERNGRAR AEILREAGVS LDREGLARYA RERADGAELL ARGDELGELL DATA SEQUENCE ERCQQANLRN GRIXXANQAS TGSLLNILR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.271 177.300 -0.048 0.000 1.155 2 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 2 P CB 0.000 31.627 31.700 -0.122 0.000 0.726 3 D N -0.716 119.675 120.400 -0.016 0.000 2.822 3 D HA 0.127 4.767 4.640 0.000 0.000 0.327 3 D C -0.367 175.947 176.300 0.024 0.000 1.577 3 D CA -0.246 53.755 54.000 0.002 0.000 0.785 3 D CB -0.098 40.702 40.800 0.000 0.000 1.199 3 D HN 0.151 nan 8.370 nan 0.000 0.443 4 S N 1.724 117.446 115.700 0.037 0.000 2.549 4 S HA 0.207 4.677 4.470 0.000 0.000 0.283 4 S C -1.057 173.584 174.600 0.067 0.000 1.320 4 S CA -0.644 57.586 58.200 0.050 0.000 1.058 4 S CB 0.895 64.132 63.200 0.062 0.000 0.882 4 S HN 0.108 nan 8.310 nan 0.000 0.498 5 P HA 0.060 nan 4.420 nan 0.000 0.245 5 P C 1.073 178.408 177.300 0.059 0.000 1.212 5 P CA 0.354 63.488 63.100 0.056 0.000 0.774 5 P CB -0.182 31.540 31.700 0.038 0.000 0.999 6 T N 0.892 115.478 114.554 0.054 0.000 2.708 6 T HA -0.147 4.203 4.350 0.000 0.000 0.266 6 T C 1.746 176.454 174.700 0.012 0.000 1.037 6 T CA 1.035 63.151 62.100 0.028 0.000 1.146 6 T CB -0.706 68.174 68.868 0.019 0.000 0.865 6 T HN 0.039 nan 8.240 nan 0.000 0.435 7 L N 0.816 122.061 121.223 0.037 0.000 2.046 7 L HA 0.075 4.415 4.340 0.000 0.000 0.208 7 L C 2.186 179.107 176.870 0.085 0.000 1.077 7 L CA 1.395 56.228 54.840 -0.012 0.000 0.747 7 L CB -0.835 41.225 42.059 0.003 0.000 0.896 7 L HN 0.164 nan 8.230 nan 0.000 0.432 8 L N -0.474 120.853 121.223 0.173 0.000 2.083 8 L HA -0.207 4.133 4.340 0.000 0.000 0.209 8 L C 2.072 179.028 176.870 0.144 0.000 1.083 8 L CA 2.071 57.043 54.840 0.219 0.000 0.752 8 L CB -0.808 41.341 42.059 0.150 0.000 0.899 8 L HN 0.450 nan 8.230 nan 0.000 0.433 9 D N -1.080 119.361 120.400 0.069 0.000 2.117 9 D HA -0.203 4.437 4.640 0.000 0.000 0.197 9 D C 2.203 178.504 176.300 0.003 0.000 0.987 9 D CA 1.362 55.381 54.000 0.031 0.000 0.829 9 D CB -0.056 40.752 40.800 0.014 0.000 0.961 9 D HN 0.404 nan 8.370 nan 0.000 0.460 10 L N -0.686 120.510 121.223 -0.045 0.000 2.046 10 L HA -0.123 4.217 4.340 0.000 0.000 0.208 10 L C 2.144 178.942 176.870 -0.120 0.000 1.077 10 L CA 0.642 55.408 54.840 -0.123 0.000 0.747 10 L CB -0.433 41.486 42.059 -0.235 0.000 0.896 10 L HN 0.088 nan 8.230 nan 0.000 0.432 11 F N 0.073 120.009 119.950 -0.022 0.000 2.102 11 F HA -0.203 4.324 4.527 0.000 0.000 0.298 11 F C 2.599 178.376 175.800 -0.037 0.000 1.105 11 F CA 1.218 59.204 58.000 -0.024 0.000 1.239 11 F CB -0.946 38.043 39.000 -0.018 0.000 0.991 11 F HN 0.005 nan 8.300 nan 0.000 0.474 12 A N -0.121 122.789 122.820 0.149 0.000 1.883 12 A HA -0.219 4.101 4.320 0.000 0.000 0.217 12 A C 2.146 179.707 177.584 -0.038 0.000 1.186 12 A CA 1.918 53.983 52.037 0.048 0.000 0.624 12 A CB -0.854 18.163 19.000 0.029 0.000 0.822 12 A HN 0.444 nan 8.150 nan 0.000 0.444 13 E N -0.397 119.754 120.200 -0.082 0.000 2.077 13 E HA -0.195 4.155 4.350 0.000 0.000 0.193 13 E C 1.494 177.863 176.600 -0.385 0.000 0.989 13 E CA 1.181 57.430 56.400 -0.251 0.000 0.800 13 E CB -0.192 29.400 29.700 -0.181 0.000 0.746 13 E HN 0.531 nan 8.360 nan 0.000 0.452 14 D N 0.520 120.851 120.400 -0.114 0.000 2.144 14 D HA -0.092 4.548 4.640 0.000 0.000 0.200 14 D C 2.001 178.318 176.300 0.028 0.000 0.978 14 D CA 0.677 54.690 54.000 0.022 0.000 0.833 14 D CB -0.037 40.809 40.800 0.077 0.000 0.961 14 D HN 0.159 nan 8.370 nan 0.000 0.470 15 I N 0.946 121.531 120.570 0.025 0.000 2.208 15 I HA -0.203 3.967 4.170 0.000 0.000 0.245 15 I C 2.550 178.663 176.117 -0.006 0.000 1.097 15 I CA 1.386 62.702 61.300 0.026 0.000 1.363 15 I CB -0.343 37.675 38.000 0.029 0.000 1.051 15 I HN 0.011 nan 8.210 nan 0.000 0.413 16 G N -0.431 108.326 108.800 -0.072 0.000 2.421 16 G HA2 -0.253 3.707 3.960 0.000 0.000 0.216 16 G HA3 -0.253 3.707 3.960 0.000 0.000 0.216 16 G C 1.399 176.290 174.900 -0.014 0.000 1.171 16 G CA 0.906 45.960 45.100 -0.076 0.000 0.775 16 G HN 0.441 nan 8.290 nan 0.000 0.543 17 H N 0.483 119.563 119.070 0.017 0.000 2.319 17 H HA 0.021 4.578 4.556 0.000 0.000 0.299 17 H C 2.970 178.306 175.328 0.013 0.000 1.092 17 H CA 0.845 56.900 56.048 0.012 0.000 1.302 17 H CB 0.093 29.860 29.762 0.008 0.000 1.373 17 H HN 0.439 nan 8.280 nan 0.000 0.497 18 A N 1.071 123.978 122.820 0.145 0.000 1.898 18 A HA -0.190 4.130 4.320 0.000 0.000 0.216 18 A C 2.144 179.763 177.584 0.058 0.000 1.181 18 A CA 1.466 53.555 52.037 0.086 0.000 0.620 18 A CB -0.275 18.767 19.000 0.070 0.000 0.819 18 A HN 0.391 nan 8.150 nan 0.000 0.442 19 N N -0.387 118.342 118.700 0.049 0.000 2.120 19 N HA -0.205 4.535 4.740 0.000 0.000 0.188 19 N C 1.964 177.498 175.510 0.040 0.000 1.024 19 N CA 1.699 54.769 53.050 0.034 0.000 0.852 19 N CB -0.375 38.126 38.487 0.024 0.000 1.003 19 N HN 0.770 nan 8.380 nan 0.000 0.424 20 Q N 0.321 120.154 119.800 0.055 0.000 2.084 20 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 20 Q C 2.107 178.135 176.000 0.047 0.000 0.978 20 Q CA 0.929 56.764 55.803 0.054 0.000 0.844 20 Q CB -0.082 28.702 28.738 0.076 0.000 0.898 20 Q HN 0.186 nan 8.270 nan 0.000 0.426 21 L N 0.594 121.847 121.223 0.051 0.000 2.012 21 L HA -0.176 4.164 4.340 0.000 0.000 0.210 21 L C 2.172 179.059 176.870 0.029 0.000 1.073 21 L CA 1.501 56.362 54.840 0.035 0.000 0.748 21 L CB -0.805 41.275 42.059 0.034 0.000 0.891 21 L HN 0.387 nan 8.230 nan 0.000 0.431 22 L N -0.530 120.709 121.223 0.028 0.000 2.042 22 L HA -0.257 4.083 4.340 0.000 0.000 0.210 22 L C 2.513 179.397 176.870 0.024 0.000 1.076 22 L CA 1.858 56.709 54.840 0.019 0.000 0.749 22 L CB -0.717 41.351 42.059 0.014 0.000 0.893 22 L HN 0.445 nan 8.230 nan 0.000 0.432 23 Q N -0.890 118.927 119.800 0.028 0.000 2.084 23 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 23 Q C 2.279 178.302 176.000 0.039 0.000 0.978 23 Q CA 1.927 57.749 55.803 0.033 0.000 0.844 23 Q CB -0.289 28.467 28.738 0.031 0.000 0.898 23 Q HN 0.530 nan 8.270 nan 0.000 0.426 24 L N -0.225 121.020 121.223 0.035 0.000 2.083 24 L HA -0.169 4.171 4.340 0.000 0.000 0.209 24 L C 2.286 179.183 176.870 0.045 0.000 1.083 24 L CA 0.655 55.517 54.840 0.036 0.000 0.752 24 L CB -0.408 41.668 42.059 0.028 0.000 0.899 24 L HN 0.105 nan 8.230 nan 0.000 0.433 25 V N -0.077 119.862 119.914 0.041 0.000 2.427 25 V HA -0.298 3.822 4.120 0.000 0.000 0.248 25 V C 2.137 178.281 176.094 0.084 0.000 1.051 25 V CA 2.090 64.420 62.300 0.049 0.000 1.048 25 V CB -0.467 31.371 31.823 0.025 0.000 0.666 25 V HN 0.482 nan 8.190 nan 0.000 0.456 26 D N -0.010 120.437 120.400 0.077 0.000 2.144 26 D HA -0.213 4.427 4.640 0.000 0.000 0.200 26 D C 2.180 178.579 176.300 0.166 0.000 0.978 26 D CA 1.441 55.520 54.000 0.130 0.000 0.833 26 D CB -0.034 40.818 40.800 0.086 0.000 0.961 26 D HN 0.549 nan 8.370 nan 0.000 0.470 27 E N 0.156 120.415 120.200 0.098 0.000 2.077 27 E HA -0.249 4.101 4.350 0.000 0.000 0.193 27 E C 1.968 178.610 176.600 0.070 0.000 0.989 27 E CA 1.074 57.516 56.400 0.071 0.000 0.800 27 E CB -0.125 29.603 29.700 0.046 0.000 0.746 27 E HN 0.412 nan 8.360 nan 0.000 0.452 28 E N -0.414 119.836 120.200 0.083 0.000 2.077 28 E HA -0.222 4.128 4.350 0.000 0.000 0.193 28 E C 1.889 178.556 176.600 0.111 0.000 0.989 28 E CA 1.072 57.519 56.400 0.078 0.000 0.800 28 E CB -0.273 29.471 29.700 0.073 0.000 0.746 28 E HN 0.330 nan 8.360 nan 0.000 0.452 29 F N 1.912 121.864 119.950 0.003 0.000 2.091 29 F HA -0.244 4.283 4.527 -0.000 0.000 0.299 29 F C 2.186 177.988 175.800 0.002 0.000 1.103 29 F CA 2.054 60.056 58.000 0.003 0.000 1.228 29 F CB -0.382 38.620 39.000 0.003 0.000 0.984 29 F HN 0.061 nan 8.300 nan 0.000 0.477 30 Q N 0.001 119.737 119.800 -0.107 0.000 2.084 30 Q HA -0.166 4.174 4.340 0.000 0.000 0.202 30 Q C 2.510 178.408 176.000 -0.170 0.000 0.978 30 Q CA 1.554 57.233 55.803 -0.207 0.000 0.844 30 Q CB -0.593 28.113 28.738 -0.054 0.000 0.898 30 Q HN 0.541 nan 8.270 nan 0.000 0.426 31 A N 1.039 123.809 122.820 -0.084 0.000 1.883 31 A HA -0.188 4.132 4.320 0.000 0.000 0.217 31 A C 2.102 179.636 177.584 -0.083 0.000 1.186 31 A CA 1.238 53.238 52.037 -0.063 0.000 0.624 31 A CB -0.786 18.200 19.000 -0.023 0.000 0.822 31 A HN 0.290 nan 8.150 nan 0.000 0.444 32 L N -0.625 120.543 121.223 -0.091 0.000 2.012 32 L HA -0.202 4.139 4.340 0.000 0.000 0.210 32 L C 2.685 179.471 176.870 -0.141 0.000 1.073 32 L CA 1.428 56.215 54.840 -0.087 0.000 0.748 32 L CB -0.598 41.434 42.059 -0.045 0.000 0.891 32 L HN 0.348 nan 8.230 nan 0.000 0.431 33 E N 0.436 120.474 120.200 -0.271 0.000 2.118 33 E HA -0.195 4.155 4.350 0.000 0.000 0.195 33 E C 2.091 178.596 176.600 -0.157 0.000 0.992 33 E CA 1.262 57.501 56.400 -0.268 0.000 0.804 33 E CB -0.126 29.316 29.700 -0.430 0.000 0.741 33 E HN 0.516 nan 8.360 nan 0.000 0.458 34 R N -0.290 120.128 120.500 -0.136 0.000 2.334 34 R HA 0.100 4.440 4.340 0.000 0.000 0.216 34 R C 0.098 176.361 176.300 -0.062 0.000 0.905 34 R CA -0.000 56.047 56.100 -0.088 0.000 1.064 34 R CB 0.390 30.644 30.300 -0.077 0.000 1.046 34 R HN -0.162 nan 8.270 nan 0.000 0.508 35 R N 0.857 121.320 120.500 -0.061 0.000 3.525 35 R HA -0.137 4.203 4.340 0.000 0.000 0.276 35 R C -0.907 175.374 176.300 -0.031 0.000 1.116 35 R CA 1.051 57.127 56.100 -0.041 0.000 0.745 35 R CB -3.099 27.181 30.300 -0.033 0.000 1.185 35 R HN 0.583 nan 8.270 nan 0.000 0.454 36 E N -0.078 120.102 120.200 -0.033 0.000 1.963 36 E HA 0.263 4.613 4.350 0.000 0.000 0.274 36 E C 1.187 177.777 176.600 -0.017 0.000 1.061 36 E CA 0.104 56.490 56.400 -0.024 0.000 0.847 36 E CB 1.168 30.854 29.700 -0.025 0.000 1.083 36 E HN 0.183 nan 8.360 nan 0.000 0.402 37 L N 4.999 126.214 121.223 -0.013 0.000 2.044 37 L HA 0.014 4.354 4.340 0.000 0.000 0.205 37 L C -0.913 175.953 176.870 -0.006 0.000 1.075 37 L CA 1.387 56.221 54.840 -0.009 0.000 0.747 37 L CB -0.881 41.173 42.059 -0.007 0.000 0.903 37 L HN 0.499 nan 8.230 nan 0.000 0.435 38 P HA -0.121 nan 4.420 nan 0.000 0.218 38 P C 2.016 179.315 177.300 -0.002 0.000 1.148 38 P CA 1.319 64.417 63.100 -0.004 0.000 0.822 38 P CB -0.152 31.546 31.700 -0.004 0.000 0.784 39 V N -0.748 119.165 119.914 -0.003 0.000 2.809 39 V HA -0.145 3.975 4.120 0.000 0.000 0.256 39 V C 2.010 178.105 176.094 0.002 0.000 1.080 39 V CA 1.180 63.480 62.300 -0.001 0.000 1.102 39 V CB -0.958 30.864 31.823 -0.002 0.000 0.705 39 V HN 0.010 nan 8.190 nan 0.000 0.475 40 L N -0.316 120.908 121.223 0.002 0.000 2.046 40 L HA -0.239 4.101 4.340 0.000 0.000 0.208 40 L C 2.572 179.445 176.870 0.006 0.000 1.077 40 L CA 2.245 57.088 54.840 0.006 0.000 0.747 40 L CB -0.657 41.405 42.059 0.005 0.000 0.896 40 L HN 0.413 nan 8.230 nan 0.000 0.432 41 Q N -0.374 119.428 119.800 0.003 0.000 2.124 41 Q HA -0.243 4.098 4.340 0.000 0.000 0.202 41 Q C 2.269 178.271 176.000 0.003 0.000 0.977 41 Q CA 1.374 57.179 55.803 0.003 0.000 0.850 41 Q CB 0.138 28.877 28.738 0.001 0.000 0.901 41 Q HN 0.447 nan 8.270 nan 0.000 0.429 42 Q N 0.217 120.019 119.800 0.003 0.000 2.119 42 Q HA -0.074 4.266 4.340 0.000 0.000 0.201 42 Q C 2.197 178.200 176.000 0.005 0.000 0.972 42 Q CA 0.945 56.750 55.803 0.003 0.000 0.847 42 Q CB -0.208 28.532 28.738 0.003 0.000 0.903 42 Q HN 0.453 nan 8.270 nan 0.000 0.433 43 L N 0.020 121.248 121.223 0.008 0.000 2.093 43 L HA -0.170 4.170 4.340 0.000 0.000 0.208 43 L C 2.271 179.147 176.870 0.009 0.000 1.085 43 L CA 0.483 55.330 54.840 0.011 0.000 0.755 43 L CB -0.525 41.544 42.059 0.017 0.000 0.904 43 L HN 0.192 nan 8.230 nan 0.000 0.435 44 L N 0.427 121.655 121.223 0.008 0.000 2.042 44 L HA -0.121 4.219 4.340 0.000 0.000 0.210 44 L C 2.333 179.203 176.870 0.000 0.000 1.076 44 L CA 2.206 57.048 54.840 0.004 0.000 0.749 44 L CB -1.103 40.959 42.059 0.004 0.000 0.893 44 L HN 0.147 nan 8.230 nan 0.000 0.432 45 G N -1.406 107.394 108.800 -0.000 0.000 2.408 45 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 45 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 45 G C 1.566 176.464 174.900 -0.004 0.000 1.150 45 G CA 0.680 45.779 45.100 -0.003 0.000 0.776 45 G HN 0.635 nan 8.290 nan 0.000 0.542 46 A N 0.655 123.475 122.820 -0.000 0.000 1.968 46 A HA 0.095 4.415 4.320 0.000 0.000 0.217 46 A C 2.263 179.844 177.584 -0.004 0.000 1.169 46 A CA 1.601 53.638 52.037 0.001 0.000 0.638 46 A CB -0.217 18.787 19.000 0.007 0.000 0.812 46 A HN 0.355 nan 8.150 nan 0.000 0.446 47 K N -0.620 119.778 120.400 -0.003 0.000 2.217 47 K HA -0.090 4.230 4.320 0.000 0.000 0.202 47 K C 2.103 178.690 176.600 -0.023 0.000 1.051 47 K CA 0.871 57.153 56.287 -0.008 0.000 0.952 47 K CB -0.067 32.432 32.500 -0.002 0.000 0.736 47 K HN 0.372 nan 8.250 nan 0.000 0.453 48 Q N 0.513 120.300 119.800 -0.022 0.000 2.002 48 Q HA -0.132 4.208 4.340 0.000 0.000 0.204 48 Q C -0.633 175.338 176.000 -0.048 0.000 0.988 48 Q CA 1.638 57.423 55.803 -0.029 0.000 0.843 48 Q CB -1.652 27.073 28.738 -0.022 0.000 0.908 48 Q HN 0.302 nan 8.270 nan 0.000 0.420 49 P HA -0.098 nan 4.420 nan 0.000 0.220 49 P C 0.723 177.940 177.300 -0.140 0.000 1.148 49 P CA 0.792 63.847 63.100 -0.076 0.000 0.803 49 P CB -0.002 31.665 31.700 -0.056 0.000 0.782 53 Q N 0.735 120.429 119.800 -0.177 0.000 2.084 53 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 53 Q C 2.210 178.137 176.000 -0.122 0.000 0.978 53 Q CA 1.700 57.376 55.803 -0.212 0.000 0.844 53 Q CB -0.080 28.330 28.738 -0.547 0.000 0.898 53 Q HN 0.669 nan 8.270 nan 0.000 0.426 54 L N 0.736 121.886 121.223 -0.122 0.000 2.046 54 L HA -0.229 4.111 4.340 0.000 0.000 0.208 54 L C 2.605 179.463 176.870 -0.020 0.000 1.077 54 L CA 1.325 56.157 54.840 -0.014 0.000 0.747 54 L CB -0.477 41.581 42.059 -0.001 0.000 0.896 54 L HN 0.349 nan 8.230 nan 0.000 0.432 55 E N 0.556 120.734 120.200 -0.036 0.000 2.031 55 E HA -0.251 4.099 4.350 0.000 0.000 0.193 55 E C 2.361 178.941 176.600 -0.033 0.000 0.994 55 E CA 1.247 57.628 56.400 -0.031 0.000 0.800 55 E CB 0.017 29.698 29.700 -0.032 0.000 0.752 55 E HN 0.397 nan 8.360 nan 0.000 0.447 56 R N 0.041 120.519 120.500 -0.036 0.000 2.081 56 R HA -0.096 4.244 4.340 0.000 0.000 0.235 56 R C 2.211 178.489 176.300 -0.037 0.000 1.131 56 R CA 1.563 57.643 56.100 -0.033 0.000 0.960 56 R CB -0.259 30.023 30.300 -0.030 0.000 0.856 56 R HN 0.223 nan 8.270 nan 0.000 0.436 57 N N -0.173 118.510 118.700 -0.029 0.000 2.270 57 N HA -0.071 4.670 4.740 0.000 0.000 0.181 57 N C 1.718 177.177 175.510 -0.086 0.000 1.016 57 N CA 1.249 54.272 53.050 -0.045 0.000 0.870 57 N CB -0.499 37.987 38.487 -0.001 0.000 0.979 57 N HN 0.300 nan 8.380 nan 0.000 0.431 58 G N 1.102 109.864 108.800 -0.064 0.000 2.440 58 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 58 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 58 G C 1.668 176.521 174.900 -0.078 0.000 1.154 58 G CA 0.422 45.477 45.100 -0.075 0.000 0.767 58 G HN 0.287 nan 8.290 nan 0.000 0.552 59 R N 0.411 120.875 120.500 -0.059 0.000 2.120 59 R HA 0.046 4.386 4.340 0.000 0.000 0.234 59 R C 2.996 179.256 176.300 -0.067 0.000 1.123 59 R CA 1.010 57.078 56.100 -0.053 0.000 0.975 59 R CB -0.294 29.983 30.300 -0.039 0.000 0.866 59 R HN 0.371 nan 8.270 nan 0.000 0.446 60 A N 1.393 124.165 122.820 -0.079 0.000 1.873 60 A HA -0.158 4.162 4.320 0.000 0.000 0.215 60 A C 2.090 179.597 177.584 -0.128 0.000 1.186 60 A CA 1.109 53.092 52.037 -0.089 0.000 0.616 60 A CB -0.324 18.625 19.000 -0.085 0.000 0.823 60 A HN 0.211 nan 8.150 nan 0.000 0.442 61 R N -0.347 120.043 120.500 -0.184 0.000 2.081 61 R HA -0.089 4.251 4.340 0.000 0.000 0.235 61 R C 2.449 178.641 176.300 -0.179 0.000 1.131 61 R CA 1.234 57.181 56.100 -0.255 0.000 0.960 61 R CB -0.526 29.541 30.300 -0.390 0.000 0.856 61 R HN 0.504 nan 8.270 nan 0.000 0.436 62 A N 1.220 123.966 122.820 -0.123 0.000 1.902 62 A HA -0.228 4.092 4.320 0.000 0.000 0.217 62 A C 2.072 179.613 177.584 -0.073 0.000 1.181 62 A CA 1.678 53.666 52.037 -0.082 0.000 0.623 62 A CB -0.344 18.623 19.000 -0.055 0.000 0.818 62 A HN 0.255 nan 8.150 nan 0.000 0.443 63 E N 0.275 120.433 120.200 -0.069 0.000 2.106 63 E HA -0.114 4.236 4.350 0.000 0.000 0.192 63 E C 1.685 178.254 176.600 -0.052 0.000 0.984 63 E CA 1.270 57.640 56.400 -0.050 0.000 0.806 63 E CB -0.390 29.286 29.700 -0.041 0.000 0.750 63 E HN 0.647 nan 8.360 nan 0.000 0.458 64 I N 0.070 120.589 120.570 -0.085 0.000 2.179 64 I HA -0.283 3.887 4.170 0.000 0.000 0.242 64 I C 2.245 178.301 176.117 -0.100 0.000 1.088 64 I CA 1.007 62.253 61.300 -0.090 0.000 1.357 64 I CB -0.268 37.641 38.000 -0.151 0.000 1.051 64 I HN 0.157 nan 8.210 nan 0.000 0.409 65 L N 0.109 121.241 121.223 -0.153 0.000 2.056 65 L HA -0.195 4.145 4.340 0.000 0.000 0.207 65 L C 2.766 179.624 176.870 -0.020 0.000 1.078 65 L CA 1.209 55.981 54.840 -0.114 0.000 0.749 65 L CB -0.650 41.340 42.059 -0.116 0.000 0.901 65 L HN 0.236 nan 8.230 nan 0.000 0.433 66 R N 0.727 121.213 120.500 -0.023 0.000 2.081 66 R HA -0.187 4.153 4.340 0.000 0.000 0.235 66 R C 2.052 178.361 176.300 0.014 0.000 1.131 66 R CA 1.659 57.758 56.100 -0.002 0.000 0.960 66 R CB -0.086 30.208 30.300 -0.010 0.000 0.856 66 R HN 0.420 nan 8.270 nan 0.000 0.436 67 E N -0.350 119.859 120.200 0.016 0.000 2.204 67 E HA -0.126 4.224 4.350 0.000 0.000 0.194 67 E C 1.610 178.242 176.600 0.055 0.000 0.989 67 E CA 0.909 57.327 56.400 0.030 0.000 0.824 67 E CB 0.037 29.753 29.700 0.027 0.000 0.756 67 E HN 0.455 nan 8.360 nan 0.000 0.477 68 A N 0.385 123.257 122.820 0.086 0.000 2.206 68 A HA 0.200 4.520 4.320 0.000 0.000 0.211 68 A C 1.720 179.361 177.584 0.094 0.000 1.158 68 A CA 0.810 52.927 52.037 0.133 0.000 0.761 68 A CB -0.285 18.889 19.000 0.291 0.000 0.801 68 A HN 0.316 nan 8.150 nan 0.000 0.473 69 G N -0.983 107.855 108.800 0.064 0.000 2.147 69 G HA2 -0.101 3.859 3.960 0.000 0.000 0.244 69 G HA3 -0.101 3.859 3.960 0.000 0.000 0.244 69 G C 0.321 175.251 174.900 0.050 0.000 1.005 69 G CA 0.685 45.813 45.100 0.047 0.000 0.713 69 G HN 1.788 nan 8.290 nan 0.000 0.515 70 V N -1.776 118.175 119.914 0.062 0.000 2.994 70 V HA 0.947 5.068 4.120 0.000 0.000 0.318 70 V C 0.746 176.861 176.094 0.036 0.000 1.085 70 V CA -0.056 62.280 62.300 0.059 0.000 0.998 70 V CB 1.661 33.541 31.823 0.095 0.000 1.063 70 V HN 1.346 nan 8.190 nan 0.000 0.447 71 S N 2.550 118.269 115.700 0.032 0.000 2.585 71 S HA 0.450 4.920 4.470 0.000 0.000 0.273 71 S C 0.103 174.714 174.600 0.017 0.000 1.339 71 S CA -0.657 57.556 58.200 0.021 0.000 1.028 71 S CB 0.383 63.595 63.200 0.021 0.000 0.906 71 S HN 0.784 nan 8.310 nan 0.000 0.528 72 L N 2.878 124.106 121.223 0.010 0.000 2.536 72 L HA 0.380 4.721 4.340 0.000 0.000 0.242 72 L C -0.487 176.391 176.870 0.014 0.000 1.280 72 L CA -0.279 54.564 54.840 0.005 0.000 1.221 72 L CB -1.546 40.510 42.059 -0.004 0.000 1.449 72 L HN 0.831 nan 8.230 nan 0.000 0.405 73 D N -2.174 118.240 120.400 0.023 0.000 2.779 73 D HA 0.104 4.744 4.640 0.000 0.000 0.331 73 D C 0.561 176.881 176.300 0.034 0.000 1.331 73 D CA -0.885 53.131 54.000 0.027 0.000 0.866 73 D CB 0.894 41.706 40.800 0.019 0.000 1.409 73 D HN -0.182 nan 8.370 nan 0.000 0.486 74 R N -0.564 119.953 120.500 0.028 0.000 2.115 74 R HA -0.077 4.263 4.340 0.000 0.000 0.230 74 R C 1.263 177.579 176.300 0.027 0.000 1.111 74 R CA 1.151 57.265 56.100 0.024 0.000 0.976 74 R CB 0.031 30.337 30.300 0.010 0.000 0.870 74 R HN 0.439 nan 8.270 nan 0.000 0.445 75 E N -0.569 119.646 120.200 0.025 0.000 2.110 75 E HA -0.120 4.230 4.350 0.000 0.000 0.193 75 E C 1.845 178.470 176.600 0.042 0.000 0.988 75 E CA 1.342 57.759 56.400 0.028 0.000 0.804 75 E CB -0.278 29.436 29.700 0.022 0.000 0.745 75 E HN 0.542 nan 8.360 nan 0.000 0.458 76 G N 1.520 110.347 108.800 0.045 0.000 2.421 76 G HA2 -0.236 3.724 3.960 0.000 0.000 0.216 76 G HA3 -0.236 3.724 3.960 0.000 0.000 0.216 76 G C 1.635 176.589 174.900 0.090 0.000 1.171 76 G CA 0.711 45.847 45.100 0.060 0.000 0.775 76 G HN 0.221 nan 8.290 nan 0.000 0.543 77 L N 1.525 122.794 121.223 0.076 0.000 2.012 77 L HA 0.062 4.403 4.340 0.000 0.000 0.210 77 L C 3.067 180.018 176.870 0.135 0.000 1.073 77 L CA 2.244 57.147 54.840 0.105 0.000 0.748 77 L CB -0.784 41.326 42.059 0.085 0.000 0.891 77 L HN 0.245 nan 8.230 nan 0.000 0.431 78 A N -0.622 122.248 122.820 0.082 0.000 1.933 78 A HA -0.257 4.063 4.320 0.000 0.000 0.218 78 A C 2.421 180.052 177.584 0.078 0.000 1.175 78 A CA 1.781 53.858 52.037 0.067 0.000 0.628 78 A CB -0.601 18.421 19.000 0.036 0.000 0.814 78 A HN 0.481 nan 8.150 nan 0.000 0.444 79 R N -1.306 119.246 120.500 0.087 0.000 2.081 79 R HA -0.162 4.178 4.340 0.000 0.000 0.235 79 R C 1.917 178.280 176.300 0.105 0.000 1.131 79 R CA 2.044 58.192 56.100 0.079 0.000 0.960 79 R CB -1.100 29.244 30.300 0.073 0.000 0.856 79 R HN 0.587 nan 8.270 nan 0.000 0.436 80 Y N 0.102 120.417 120.300 0.024 0.000 2.165 80 Y HA -0.170 4.380 4.550 0.000 0.000 0.286 80 Y C 1.986 177.902 175.900 0.026 0.000 1.155 80 Y CA 2.104 60.221 58.100 0.029 0.000 1.164 80 Y CB -0.459 38.027 38.460 0.044 0.000 0.978 80 Y HN 0.201 nan 8.280 nan 0.000 0.513 81 A N 0.334 123.261 122.820 0.179 0.000 2.066 81 A HA -0.097 4.223 4.320 0.000 0.000 0.218 81 A C 2.308 179.896 177.584 0.006 0.000 1.157 81 A CA 1.051 53.145 52.037 0.094 0.000 0.670 81 A CB -0.759 18.311 19.000 0.117 0.000 0.804 81 A HN 0.545 nan 8.150 nan 0.000 0.453 82 R N 0.161 120.662 120.500 0.002 0.000 2.113 82 R HA -0.173 4.167 4.340 0.000 0.000 0.244 82 R C 0.674 176.960 176.300 -0.024 0.000 1.142 82 R CA 1.876 57.972 56.100 -0.007 0.000 0.953 82 R CB -0.120 30.178 30.300 -0.003 0.000 0.860 82 R HN 0.404 nan 8.270 nan 0.000 0.438 83 E N 0.380 120.551 120.200 -0.048 0.000 2.465 83 E HA 0.078 4.428 4.350 0.000 0.000 0.195 83 E C -0.242 176.324 176.600 -0.056 0.000 1.028 83 E CA 0.031 56.402 56.400 -0.048 0.000 0.899 83 E CB 0.563 30.231 29.700 -0.053 0.000 1.032 83 E HN 0.309 nan 8.360 nan 0.000 0.468 84 R N 0.013 120.478 120.500 -0.059 0.000 2.368 84 R HA 0.448 4.788 4.340 0.000 0.000 0.302 84 R C 1.063 177.351 176.300 -0.020 0.000 1.002 84 R CA -0.041 56.028 56.100 -0.052 0.000 0.929 84 R CB 1.222 31.485 30.300 -0.062 0.000 1.073 84 R HN -0.057 nan 8.270 nan 0.000 0.464 85 A N 2.140 124.952 122.820 -0.014 0.000 1.978 85 A HA -0.198 4.122 4.320 0.000 0.000 0.220 85 A C 1.229 178.816 177.584 0.005 0.000 1.170 85 A CA 1.892 53.926 52.037 -0.005 0.000 0.636 85 A CB -0.331 18.667 19.000 -0.003 0.000 0.810 85 A HN 0.855 nan 8.150 nan 0.000 0.448 86 D N -1.169 119.241 120.400 0.016 0.000 2.328 86 D HA 0.167 4.807 4.640 0.000 0.000 0.221 86 D C 1.398 177.720 176.300 0.036 0.000 1.072 86 D CA 0.676 54.694 54.000 0.030 0.000 0.850 86 D CB -0.794 40.036 40.800 0.051 0.000 0.922 86 D HN 0.217 nan 8.370 nan 0.000 0.516 87 G N 0.789 109.606 108.800 0.027 0.000 2.418 87 G HA2 -0.169 3.791 3.960 0.000 0.000 0.217 87 G HA3 -0.169 3.791 3.960 0.000 0.000 0.217 87 G C 1.661 176.569 174.900 0.013 0.000 1.158 87 G CA 0.954 46.075 45.100 0.035 0.000 0.771 87 G HN 0.446 nan 8.290 nan 0.000 0.545 88 A N 0.447 123.267 122.820 -0.001 0.000 1.930 88 A HA 0.019 4.339 4.320 0.000 0.000 0.217 88 A C 2.236 179.801 177.584 -0.032 0.000 1.175 88 A CA 1.807 53.834 52.037 -0.016 0.000 0.627 88 A CB -0.261 18.731 19.000 -0.014 0.000 0.815 88 A HN 0.283 nan 8.150 nan 0.000 0.443 89 E N 0.088 120.275 120.200 -0.022 0.000 2.072 89 E HA -0.128 4.222 4.350 0.000 0.000 0.191 89 E C 2.082 178.637 176.600 -0.075 0.000 0.985 89 E CA 0.851 57.230 56.400 -0.036 0.000 0.801 89 E CB -0.417 29.278 29.700 -0.008 0.000 0.750 89 E HN 0.673 nan 8.360 nan 0.000 0.452 90 L N 0.517 121.714 121.223 -0.044 0.000 1.990 90 L HA -0.251 4.089 4.340 0.000 0.000 0.213 90 L C 2.679 179.376 176.870 -0.288 0.000 1.072 90 L CA 1.205 55.980 54.840 -0.109 0.000 0.755 90 L CB -0.587 41.513 42.059 0.068 0.000 0.889 90 L HN 0.132 nan 8.230 nan 0.000 0.432 91 L N -0.736 120.396 121.223 -0.152 0.000 2.017 91 L HA -0.208 4.132 4.340 0.000 0.000 0.208 91 L C 2.876 179.633 176.870 -0.188 0.000 1.073 91 L CA 1.227 55.974 54.840 -0.155 0.000 0.745 91 L CB -0.698 41.320 42.059 -0.070 0.000 0.894 91 L HN 0.263 nan 8.230 nan 0.000 0.432 92 A N -0.200 122.531 122.820 -0.148 0.000 1.877 92 A HA -0.188 4.132 4.320 0.000 0.000 0.216 92 A C 2.368 179.848 177.584 -0.174 0.000 1.186 92 A CA 1.370 53.332 52.037 -0.125 0.000 0.620 92 A CB -0.392 18.557 19.000 -0.084 0.000 0.822 92 A HN 0.257 nan 8.150 nan 0.000 0.443 93 R N -0.661 119.689 120.500 -0.250 0.000 2.075 93 R HA -0.082 4.258 4.340 0.000 0.000 0.232 93 R C 2.393 178.414 176.300 -0.464 0.000 1.126 93 R CA 1.265 57.191 56.100 -0.291 0.000 0.963 93 R CB -1.478 28.672 30.300 -0.248 0.000 0.858 93 R HN 0.530 nan 8.270 nan 0.000 0.435 94 G N 1.729 110.033 108.800 -0.826 0.000 2.440 94 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 94 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 94 G C 0.933 175.702 174.900 -0.219 0.000 1.154 94 G CA 0.911 45.596 45.100 -0.691 0.000 0.767 94 G HN 0.241 nan 8.290 nan 0.000 0.552 95 D N 0.037 120.330 120.400 -0.179 0.000 2.144 95 D HA -0.058 4.582 4.640 0.000 0.000 0.200 95 D C 2.201 178.465 176.300 -0.059 0.000 0.978 95 D CA 0.947 54.895 54.000 -0.087 0.000 0.833 95 D CB -0.220 40.535 40.800 -0.076 0.000 0.961 95 D HN 0.536 nan 8.370 nan 0.000 0.470 96 E N 0.187 120.344 120.200 -0.072 0.000 2.051 96 E HA -0.170 4.180 4.350 0.000 0.000 0.192 96 E C 2.112 178.707 176.600 -0.008 0.000 0.991 96 E CA 0.451 56.828 56.400 -0.038 0.000 0.799 96 E CB -0.051 29.625 29.700 -0.040 0.000 0.748 96 E HN 0.047 nan 8.360 nan 0.000 0.449 97 L N 0.661 121.888 121.223 0.006 0.000 2.042 97 L HA -0.070 4.270 4.340 0.000 0.000 0.210 97 L C 2.241 179.142 176.870 0.052 0.000 1.076 97 L CA 2.425 57.303 54.840 0.063 0.000 0.749 97 L CB -0.975 41.184 42.059 0.166 0.000 0.893 97 L HN 0.232 nan 8.230 nan 0.000 0.432 98 G N -1.334 107.487 108.800 0.036 0.000 2.442 98 G HA2 -0.326 3.634 3.960 0.000 0.000 0.219 98 G HA3 -0.326 3.634 3.960 0.000 0.000 0.219 98 G C 1.505 176.414 174.900 0.015 0.000 1.141 98 G CA 0.801 45.918 45.100 0.028 0.000 0.763 98 G HN 0.562 nan 8.290 nan 0.000 0.554 99 E N -0.051 120.152 120.200 0.005 0.000 2.072 99 E HA -0.050 4.300 4.350 0.000 0.000 0.191 99 E C 2.515 179.118 176.600 0.004 0.000 0.985 99 E CA 0.519 56.919 56.400 0.000 0.000 0.801 99 E CB -0.191 29.505 29.700 -0.006 0.000 0.750 99 E HN 0.451 nan 8.360 nan 0.000 0.452 100 L N 0.607 121.836 121.223 0.011 0.000 2.083 100 L HA -0.184 4.156 4.340 0.000 0.000 0.209 100 L C 2.562 179.443 176.870 0.018 0.000 1.083 100 L CA 0.767 55.616 54.840 0.015 0.000 0.752 100 L CB -0.281 41.793 42.059 0.024 0.000 0.899 100 L HN 0.255 nan 8.230 nan 0.000 0.433 101 L N -0.465 120.772 121.223 0.024 0.000 2.083 101 L HA -0.219 4.121 4.340 0.000 0.000 0.209 101 L C 2.600 179.476 176.870 0.011 0.000 1.083 101 L CA 1.312 56.165 54.840 0.023 0.000 0.752 101 L CB -0.488 41.590 42.059 0.030 0.000 0.899 101 L HN 0.357 nan 8.230 nan 0.000 0.433 102 E N 0.577 120.782 120.200 0.007 0.000 2.072 102 E HA -0.216 4.134 4.350 0.000 0.000 0.191 102 E C 2.340 178.936 176.600 -0.007 0.000 0.985 102 E CA 0.901 57.301 56.400 -0.000 0.000 0.801 102 E CB 0.115 29.814 29.700 -0.001 0.000 0.750 102 E HN 0.363 nan 8.360 nan 0.000 0.452 103 R N -0.068 120.428 120.500 -0.008 0.000 2.091 103 R HA -0.140 4.200 4.340 0.000 0.000 0.238 103 R C 2.633 178.923 176.300 -0.017 0.000 1.136 103 R CA 1.640 57.730 56.100 -0.016 0.000 0.959 103 R CB -0.566 29.727 30.300 -0.013 0.000 0.856 103 R HN 0.327 nan 8.270 nan 0.000 0.437 104 C N 0.366 119.662 119.300 -0.006 0.000 2.413 104 C HA -0.149 4.311 4.460 0.000 0.000 0.276 104 C C 2.761 177.745 174.990 -0.009 0.000 1.236 104 C CA 0.820 59.836 59.018 -0.004 0.000 1.735 104 C CB -0.851 26.893 27.740 0.007 0.000 2.031 104 C HN 0.564 nan 8.230 nan 0.000 0.474 105 Q N 0.053 119.848 119.800 -0.007 0.000 2.050 105 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 105 Q C 2.350 178.340 176.000 -0.017 0.000 0.980 105 Q CA 1.589 57.387 55.803 -0.009 0.000 0.840 105 Q CB -0.116 28.619 28.738 -0.005 0.000 0.898 105 Q HN 0.615 nan 8.270 nan 0.000 0.424 106 Q N -0.190 119.596 119.800 -0.024 0.000 2.084 106 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 106 Q C 1.993 177.961 176.000 -0.054 0.000 0.978 106 Q CA 1.531 57.313 55.803 -0.036 0.000 0.844 106 Q CB -0.477 28.238 28.738 -0.038 0.000 0.898 106 Q HN 0.496 nan 8.270 nan 0.000 0.426 107 A N 1.075 123.859 122.820 -0.060 0.000 1.930 107 A HA -0.197 4.123 4.320 0.000 0.000 0.217 107 A C 1.973 179.521 177.584 -0.059 0.000 1.175 107 A CA 1.701 53.683 52.037 -0.091 0.000 0.627 107 A CB -0.648 18.304 19.000 -0.080 0.000 0.815 107 A HN 0.446 nan 8.150 nan 0.000 0.443 108 N N -0.088 118.595 118.700 -0.028 0.000 2.188 108 N HA -0.056 4.684 4.740 0.000 0.000 0.184 108 N C 1.546 177.053 175.510 -0.005 0.000 1.018 108 N CA 1.301 54.347 53.050 -0.007 0.000 0.858 108 N CB -0.351 38.135 38.487 -0.001 0.000 0.989 108 N HN 0.449 nan 8.380 nan 0.000 0.426 109 L N 0.307 121.521 121.223 -0.014 0.000 2.046 109 L HA -0.141 4.199 4.340 0.000 0.000 0.208 109 L C 2.698 179.562 176.870 -0.010 0.000 1.077 109 L CA 1.112 55.947 54.840 -0.010 0.000 0.747 109 L CB -0.503 41.547 42.059 -0.014 0.000 0.896 109 L HN 0.288 nan 8.230 nan 0.000 0.432 110 R N 0.432 120.912 120.500 -0.033 0.000 2.091 110 R HA -0.195 4.145 4.340 0.000 0.000 0.238 110 R C 2.035 178.347 176.300 0.020 0.000 1.136 110 R CA 1.992 58.069 56.100 -0.039 0.000 0.959 110 R CB -0.202 30.018 30.300 -0.133 0.000 0.856 110 R HN 0.392 nan 8.270 nan 0.000 0.437 111 N N 0.045 118.767 118.700 0.036 0.000 2.084 111 N HA -0.106 4.634 4.740 0.000 0.000 0.190 111 N C 1.759 177.311 175.510 0.070 0.000 1.030 111 N CA 1.586 54.697 53.050 0.103 0.000 0.849 111 N CB -0.910 37.635 38.487 0.097 0.000 1.012 111 N HN 0.416 nan 8.380 nan 0.000 0.423 112 G N 0.733 109.557 108.800 0.040 0.000 2.469 112 G HA2 -0.307 3.653 3.960 0.000 0.000 0.219 112 G HA3 -0.307 3.653 3.960 0.000 0.000 0.219 112 G C 1.862 176.779 174.900 0.029 0.000 1.150 112 G CA 0.753 45.870 45.100 0.029 0.000 0.763 112 G HN 0.225 nan 8.290 nan 0.000 0.561 113 R N -0.195 120.323 120.500 0.029 0.000 2.152 113 R HA 0.156 4.496 4.340 0.000 0.000 0.232 113 R C 1.665 177.987 176.300 0.038 0.000 1.117 113 R CA 0.596 56.713 56.100 0.028 0.000 0.981 113 R CB -0.711 29.603 30.300 0.024 0.000 0.870 113 R HN 0.518 nan 8.270 nan 0.000 0.451 118 N N 0.473 119.178 118.700 0.009 0.000 2.550 118 N HA 0.026 4.766 4.740 0.000 0.000 0.186 118 N C 1.109 176.627 175.510 0.012 0.000 1.110 118 N CA 1.200 54.256 53.050 0.010 0.000 0.912 118 N CB 0.042 38.536 38.487 0.012 0.000 0.968 118 N HN 0.609 nan 8.380 nan 0.000 0.448 119 Q N -0.563 119.245 119.800 0.013 0.000 2.319 119 Q HA 0.381 4.721 4.340 0.000 0.000 0.209 119 Q C 1.710 177.715 176.000 0.007 0.000 0.884 119 Q CA 0.125 55.936 55.803 0.013 0.000 0.938 119 Q CB 0.256 29.004 28.738 0.017 0.000 1.098 119 Q HN 0.259 nan 8.270 nan 0.000 0.517 120 A N 0.733 123.556 122.820 0.005 0.000 1.835 120 A HA -0.237 4.083 4.320 0.000 0.000 0.215 120 A C 2.188 179.772 177.584 0.000 0.000 1.199 120 A CA 2.161 54.200 52.037 0.003 0.000 0.615 120 A CB -1.083 17.918 19.000 0.002 0.000 0.838 120 A HN 0.451 nan 8.150 nan 0.000 0.444 121 S N -0.877 114.822 115.700 -0.001 0.000 2.382 121 S HA -0.091 4.379 4.470 0.000 0.000 0.228 121 S C 2.103 176.700 174.600 -0.005 0.000 1.027 121 S CA 2.282 60.480 58.200 -0.004 0.000 0.991 121 S CB -1.695 61.501 63.200 -0.007 0.000 0.823 121 S HN 0.862 nan 8.310 nan 0.000 0.469 122 T N 1.379 115.931 114.554 -0.002 0.000 2.684 122 T HA 0.155 4.505 4.350 0.000 0.000 0.267 122 T C 2.043 176.742 174.700 -0.001 0.000 1.036 122 T CA 1.897 63.996 62.100 -0.001 0.000 1.148 122 T CB -1.481 nan 68.868 nan 0.000 0.863 122 T HN 0.559 nan 8.240 nan 0.000 0.436 123 G N 0.349 109.149 108.800 0.000 0.000 2.421 123 G HA2 -0.065 3.895 3.960 0.000 0.000 0.216 123 G HA3 -0.065 3.895 3.960 0.000 0.000 0.216 123 G C 2.201 177.100 174.900 -0.002 0.000 1.171 123 G CA 1.373 46.473 45.100 -0.000 0.000 0.775 123 G HN 0.523 nan 8.290 nan 0.000 0.543 124 S N 0.406 116.104 115.700 -0.002 0.000 2.353 124 S HA -0.171 4.299 4.470 0.000 0.000 0.222 124 S C 2.241 176.838 174.600 -0.005 0.000 1.035 124 S CA 1.466 59.664 58.200 -0.004 0.000 1.025 124 S CB -0.412 62.785 63.200 -0.005 0.000 0.902 124 S HN 0.351 nan 8.310 nan 0.000 0.440 125 L N 1.552 122.771 121.223 -0.006 0.000 2.042 125 L HA -0.052 4.288 4.340 0.000 0.000 0.210 125 L C 1.946 178.813 176.870 -0.004 0.000 1.076 125 L CA 1.671 56.506 54.840 -0.008 0.000 0.749 125 L CB -0.450 41.602 42.059 -0.011 0.000 0.893 125 L HN 0.277 nan 8.230 nan 0.000 0.432 126 L N -0.330 120.892 121.223 -0.002 0.000 2.109 126 L HA -0.139 4.201 4.340 0.000 0.000 0.207 126 L C 2.366 179.237 176.870 0.001 0.000 1.086 126 L CA 0.787 55.628 54.840 0.002 0.000 0.760 126 L CB -0.834 41.226 42.059 0.002 0.000 0.910 126 L HN 0.363 nan 8.230 nan 0.000 0.437 127 N N 0.655 119.354 118.700 -0.001 0.000 2.043 127 N HA -0.185 4.555 4.740 0.000 0.000 0.193 127 N C 1.894 177.403 175.510 -0.001 0.000 1.037 127 N CA 1.572 54.622 53.050 -0.001 0.000 0.851 127 N CB -0.348 38.138 38.487 -0.002 0.000 1.027 127 N HN 0.261 nan 8.380 nan 0.000 0.422 128 I N 1.141 121.709 120.570 -0.003 0.000 2.127 128 I HA -0.258 3.912 4.170 0.000 0.000 0.241 128 I C 2.097 178.213 176.117 -0.003 0.000 1.075 128 I CA 0.990 62.288 61.300 -0.004 0.000 1.334 128 I CB -0.303 37.692 38.000 -0.007 0.000 1.040 128 I HN 0.081 nan 8.210 nan 0.000 0.405 129 L N -0.029 121.194 121.223 -0.001 0.000 2.191 129 L HA -0.140 4.200 4.340 0.000 0.000 0.212 129 L C 1.859 178.735 176.870 0.010 0.000 1.103 129 L CA 0.733 55.575 54.840 0.003 0.000 0.769 129 L CB -0.503 41.560 42.059 0.008 0.000 0.908 129 L HN 0.266 nan 8.230 nan 0.000 0.438 130 R N 0.000 120.505 120.500 0.009 0.000 2.786 130 R HA 0.000 4.340 4.340 0.000 0.000 0.208 130 R CA 0.000 56.106 56.100 0.011 0.000 0.921 130 R CB 0.000 30.305 30.300 0.009 0.000 0.687 130 R HN 0.000 nan 8.270 nan 0.000 0.535