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 1upm_1_M DATA FIRST_RESID 1 DATA SEQUENCE MQVWPILNLK KYETLSYLPP LTTDQLARQV DYLLNNKWVP CLEFETDHGF DATA SEQUENCE VYREHHNSPG YYDGRYWTMW KLPMFGCTDP AQVLNELEEC KKEYPNAFIR DATA SEQUENCE IIGFDSNREV QCISFIAYKP AGY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.326 176.300 0.043 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.339 122.176 119.800 0.061 0.000 2.245 2 Q HA 0.727 5.067 4.340 0.001 0.000 0.256 2 Q C -1.310 174.756 176.000 0.109 0.000 0.942 2 Q CA -0.651 55.201 55.803 0.082 0.000 0.896 2 Q CB 2.294 31.095 28.738 0.105 0.000 1.272 2 Q HN 0.611 nan 8.270 nan 0.000 0.442 3 V N 3.747 123.721 119.914 0.100 0.000 2.383 3 V HA 0.150 4.270 4.120 0.001 0.000 0.275 3 V C -0.423 175.778 176.094 0.178 0.000 1.036 3 V CA -0.688 61.684 62.300 0.120 0.000 0.889 3 V CB 0.827 32.690 31.823 0.065 0.000 0.985 3 V HN 0.778 nan 8.190 nan 0.000 0.459 4 W N 7.331 128.637 121.300 0.010 0.000 2.381 4 W HA 0.219 4.880 4.660 0.001 0.000 0.321 4 W C -2.072 174.452 176.519 0.008 0.000 1.407 4 W CA -1.354 56.001 57.345 0.016 0.000 1.274 4 W CB 1.087 30.563 29.460 0.027 0.000 1.310 4 W HN 0.469 nan 8.180 nan 0.000 0.551 5 P HA 0.023 nan 4.420 nan 0.000 0.271 5 P C 0.175 177.303 177.300 -0.287 0.000 1.244 5 P CA 0.111 62.996 63.100 -0.358 0.000 0.793 5 P CB 1.097 32.531 31.700 -0.444 0.000 0.984 6 I N -1.104 119.362 120.570 -0.173 0.000 4.338 6 I HA 0.171 4.341 4.170 0.001 0.000 0.315 6 I C 0.096 176.150 176.117 -0.105 0.000 1.262 6 I CA 0.365 61.607 61.300 -0.096 0.000 1.298 6 I CB 0.397 38.367 38.000 -0.050 0.000 1.257 6 I HN 0.107 nan 8.210 nan 0.000 0.444 7 L N 1.244 122.396 121.223 -0.118 0.000 2.309 7 L HA 0.364 4.704 4.340 0.001 0.000 0.282 7 L C -0.201 176.598 176.870 -0.118 0.000 1.036 7 L CA -0.525 54.254 54.840 -0.101 0.000 0.806 7 L CB 0.870 42.879 42.059 -0.083 0.000 1.220 7 L HN 0.247 nan 8.230 nan 0.000 0.429 8 N N 2.914 121.551 118.700 -0.106 0.000 2.714 8 N HA -0.188 4.553 4.740 0.001 0.000 0.253 8 N C -0.361 175.080 175.510 -0.115 0.000 1.024 8 N CA 0.087 53.076 53.050 -0.101 0.000 0.726 8 N CB -0.506 37.922 38.487 -0.098 0.000 0.908 8 N HN 0.449 nan 8.380 nan 0.000 0.542 9 L N -0.528 120.612 121.223 -0.138 0.000 3.255 9 L HA 0.182 4.523 4.340 0.001 0.000 0.293 9 L C 0.180 176.955 176.870 -0.158 0.000 1.302 9 L CA -0.152 54.594 54.840 -0.156 0.000 0.977 9 L CB 0.208 42.133 42.059 -0.222 0.000 1.390 9 L HN 0.145 nan 8.230 nan 0.000 0.588 10 K N 1.555 121.835 120.400 -0.200 0.000 2.448 10 K HA 0.179 4.499 4.320 0.001 0.000 0.278 10 K C 0.110 176.476 176.600 -0.390 0.000 1.009 10 K CA 0.094 56.142 56.287 -0.398 0.000 0.995 10 K CB 1.166 33.290 32.500 -0.626 0.000 0.917 10 K HN 0.020 nan 8.250 nan 0.000 0.481 11 K N 1.831 121.954 120.400 -0.462 0.000 2.395 11 K HA 0.343 4.663 4.320 0.001 0.000 0.245 11 K C -0.185 176.147 176.600 -0.447 0.000 1.017 11 K CA -0.675 55.397 56.287 -0.358 0.000 0.852 11 K CB 1.094 33.488 32.500 -0.176 0.000 1.311 11 K HN 0.453 nan 8.250 nan 0.000 0.452 12 Y N 0.617 121.003 120.300 0.143 0.000 2.696 12 Y HA 0.127 4.677 4.550 0.001 0.000 0.255 12 Y C 0.189 176.143 175.900 0.090 0.000 1.103 12 Y CA -0.375 57.806 58.100 0.135 0.000 1.126 12 Y CB 0.614 39.161 38.460 0.145 0.000 1.197 12 Y HN 0.562 nan 8.280 nan 0.000 0.574 13 E N -0.847 119.460 120.200 0.178 0.000 3.582 13 E HA -0.208 4.143 4.350 0.001 0.000 0.231 13 E C -0.208 176.492 176.600 0.166 0.000 1.450 13 E CA 1.139 57.617 56.400 0.130 0.000 2.201 13 E CB -0.952 28.772 29.700 0.040 0.000 2.094 13 E HN 0.255 nan 8.360 nan 0.000 0.494 14 T N 1.980 116.604 114.554 0.116 0.000 2.822 14 T HA 0.207 4.557 4.350 0.001 0.000 0.288 14 T C 1.130 175.916 174.700 0.144 0.000 0.991 14 T CA 0.997 63.163 62.100 0.110 0.000 1.176 14 T CB -0.044 68.869 68.868 0.075 0.000 0.951 14 T HN 0.410 nan 8.240 nan 0.000 0.526 15 L N 2.901 124.201 121.223 0.128 0.000 3.558 15 L HA -0.208 4.133 4.340 0.001 0.000 0.422 15 L C 2.047 179.014 176.870 0.163 0.000 0.740 15 L CA 1.794 56.698 54.840 0.108 0.000 2.578 15 L CB -2.350 39.735 42.059 0.043 0.000 1.116 15 L HN 0.783 nan 8.230 nan 0.000 0.626 16 S N -2.172 113.664 115.700 0.228 0.000 2.522 16 S HA 0.044 4.515 4.470 0.001 0.000 0.227 16 S C 1.535 176.200 174.600 0.109 0.000 0.986 16 S CA 0.794 59.120 58.200 0.209 0.000 0.929 16 S CB -0.386 62.989 63.200 0.291 0.000 0.769 16 S HN 0.503 nan 8.310 nan 0.000 0.529 17 Y N 1.775 122.150 120.300 0.124 0.000 2.529 17 Y HA 0.440 4.990 4.550 0.001 0.000 0.290 17 Y C 0.865 176.824 175.900 0.099 0.000 1.177 17 Y CA -0.344 57.829 58.100 0.121 0.000 1.305 17 Y CB -0.296 38.209 38.460 0.075 0.000 1.047 17 Y HN 0.238 nan 8.280 nan 0.000 0.522 18 L N 0.261 121.591 121.223 0.179 0.000 2.431 18 L HA 0.381 4.721 4.340 0.001 0.000 0.260 18 L C -1.871 175.052 176.870 0.089 0.000 1.098 18 L CA -2.364 52.544 54.840 0.114 0.000 0.800 18 L CB 0.101 42.202 42.059 0.070 0.000 1.210 18 L HN -0.124 nan 8.230 nan 0.000 0.465 19 P HA 0.131 nan 4.420 nan 0.000 0.269 19 P C -2.508 174.819 177.300 0.046 0.000 1.217 19 P CA -0.874 62.258 63.100 0.053 0.000 0.783 19 P CB -0.543 31.182 31.700 0.041 0.000 0.898 20 P HA 0.006 nan 4.420 nan 0.000 0.261 20 P C -0.442 176.878 177.300 0.034 0.000 1.183 20 P CA -0.087 63.037 63.100 0.040 0.000 0.761 20 P CB 0.043 31.762 31.700 0.032 0.000 0.785 21 L N 3.523 124.768 121.223 0.036 0.000 2.667 21 L HA -0.006 4.335 4.340 0.001 0.000 0.278 21 L C 1.483 178.372 176.870 0.032 0.000 1.217 21 L CA 0.803 55.658 54.840 0.026 0.000 0.935 21 L CB -1.347 40.733 42.059 0.035 0.000 1.193 21 L HN 0.512 nan 8.230 nan 0.000 0.493 22 T N -0.610 113.956 114.554 0.021 0.000 2.766 22 T HA 0.156 4.506 4.350 0.001 0.000 0.295 22 T C 1.526 176.245 174.700 0.031 0.000 1.024 22 T CA 0.009 62.123 62.100 0.024 0.000 1.018 22 T CB 0.364 69.242 68.868 0.016 0.000 1.002 22 T HN 0.756 nan 8.240 nan 0.000 0.532 23 T N -1.146 113.428 114.554 0.032 0.000 2.759 23 T HA -0.154 4.197 4.350 0.001 0.000 0.269 23 T C 1.434 176.153 174.700 0.033 0.000 1.042 23 T CA 1.412 63.534 62.100 0.037 0.000 1.140 23 T CB -0.626 68.262 68.868 0.033 0.000 0.864 23 T HN 0.645 nan 8.240 nan 0.000 0.455 24 D N 1.547 121.960 120.400 0.023 0.000 2.117 24 D HA -0.089 4.551 4.640 0.001 0.000 0.197 24 D C 2.446 178.753 176.300 0.011 0.000 0.987 24 D CA 1.167 55.177 54.000 0.018 0.000 0.829 24 D CB -0.212 40.596 40.800 0.012 0.000 0.961 24 D HN 0.586 nan 8.370 nan 0.000 0.460 25 Q N 0.029 119.830 119.800 0.002 0.000 2.119 25 Q HA -0.114 4.226 4.340 0.001 0.000 0.201 25 Q C 2.255 178.236 176.000 -0.031 0.000 0.972 25 Q CA 0.501 56.291 55.803 -0.021 0.000 0.847 25 Q CB -0.053 28.667 28.738 -0.029 0.000 0.903 25 Q HN 0.170 nan 8.270 nan 0.000 0.433 26 L N 0.881 122.111 121.223 0.010 0.000 1.994 26 L HA -0.132 4.209 4.340 0.001 0.000 0.208 26 L C 2.221 179.137 176.870 0.078 0.000 1.071 26 L CA 2.149 57.023 54.840 0.058 0.000 0.745 26 L CB -0.907 41.224 42.059 0.120 0.000 0.892 26 L HN 0.128 nan 8.230 nan 0.000 0.431 27 A N -0.242 122.617 122.820 0.065 0.000 1.927 27 A HA -0.276 4.045 4.320 0.001 0.000 0.220 27 A C 2.430 180.051 177.584 0.062 0.000 1.185 27 A CA 2.197 54.274 52.037 0.066 0.000 0.639 27 A CB -0.655 18.374 19.000 0.048 0.000 0.820 27 A HN 0.573 nan 8.150 nan 0.000 0.451 28 R N -1.178 119.342 120.500 0.034 0.000 2.115 28 R HA -0.073 4.267 4.340 0.001 0.000 0.226 28 R C 2.282 178.613 176.300 0.051 0.000 1.100 28 R CA 1.076 57.196 56.100 0.033 0.000 0.980 28 R CB -0.208 30.093 30.300 0.001 0.000 0.875 28 R HN 0.547 nan 8.270 nan 0.000 0.445 29 Q N 0.328 120.127 119.800 -0.001 0.000 2.079 29 Q HA -0.087 4.253 4.340 0.001 0.000 0.200 29 Q C 2.318 178.445 176.000 0.211 0.000 0.974 29 Q CA 1.226 57.031 55.803 0.003 0.000 0.840 29 Q CB -0.334 28.162 28.738 -0.403 0.000 0.898 29 Q HN 0.192 nan 8.270 nan 0.000 0.430 30 V N 2.045 122.087 119.914 0.214 0.000 2.343 30 V HA -0.238 3.883 4.120 0.001 0.000 0.247 30 V C 1.795 177.982 176.094 0.156 0.000 1.051 30 V CA 1.986 64.415 62.300 0.215 0.000 1.036 30 V CB -0.632 31.296 31.823 0.176 0.000 0.654 30 V HN 0.245 nan 8.190 nan 0.000 0.451 31 D N -0.774 119.702 120.400 0.126 0.000 2.123 31 D HA -0.221 4.419 4.640 0.001 0.000 0.196 31 D C 1.960 178.321 176.300 0.102 0.000 0.992 31 D CA 1.758 55.814 54.000 0.093 0.000 0.833 31 D CB -0.331 40.515 40.800 0.076 0.000 0.954 31 D HN 0.608 nan 8.370 nan 0.000 0.455 32 Y N 1.821 122.141 120.300 0.033 0.000 2.145 32 Y HA -0.203 4.348 4.550 0.002 0.000 0.286 32 Y C 2.107 178.031 175.900 0.040 0.000 1.145 32 Y CA 1.045 59.160 58.100 0.026 0.000 1.148 32 Y CB -0.466 38.023 38.460 0.047 0.000 0.981 32 Y HN -0.044 nan 8.280 nan 0.000 0.507 33 L N 0.645 121.886 121.223 0.029 0.000 1.989 33 L HA -0.202 4.139 4.340 0.001 0.000 0.211 33 L C 2.050 178.886 176.870 -0.057 0.000 1.071 33 L CA 1.948 56.834 54.840 0.077 0.000 0.749 33 L CB -1.443 40.786 42.059 0.285 0.000 0.890 33 L HN 0.390 nan 8.230 nan 0.000 0.431 34 L N 0.075 121.289 121.223 -0.016 0.000 2.083 34 L HA -0.194 4.146 4.340 0.001 0.000 0.209 34 L C 2.356 179.139 176.870 -0.145 0.000 1.083 34 L CA 1.248 56.060 54.840 -0.047 0.000 0.752 34 L CB -0.865 41.199 42.059 0.007 0.000 0.899 34 L HN 0.389 nan 8.230 nan 0.000 0.433 35 N N 0.125 118.720 118.700 -0.176 0.000 2.309 35 N HA -0.142 4.598 4.740 0.001 0.000 0.182 35 N C 1.270 176.560 175.510 -0.366 0.000 1.018 35 N CA 0.948 53.875 53.050 -0.204 0.000 0.876 35 N CB -0.392 38.016 38.487 -0.131 0.000 0.972 35 N HN 0.417 nan 8.380 nan 0.000 0.434 36 N N 1.204 119.507 118.700 -0.662 0.000 2.461 36 N HA 0.023 4.764 4.740 0.001 0.000 0.188 36 N C -0.367 174.594 175.510 -0.916 0.000 1.134 36 N CA 0.170 52.606 53.050 -1.022 0.000 0.878 36 N CB 0.315 37.550 38.487 -2.087 0.000 0.972 36 N HN 0.212 nan 8.380 nan 0.000 0.456 37 K N -0.056 120.048 120.400 -0.494 0.000 3.117 37 K HA -0.134 4.186 4.320 0.001 0.000 0.269 37 K C -0.889 175.649 176.600 -0.103 0.000 1.098 37 K CA 0.472 56.619 56.287 -0.234 0.000 0.785 37 K CB -1.088 31.314 32.500 -0.164 0.000 1.242 37 K HN 0.250 nan 8.250 nan 0.000 0.491 38 W N 0.281 121.575 121.300 -0.011 0.000 2.436 38 W HA 0.380 5.042 4.660 0.003 0.000 0.347 38 W C 0.638 177.187 176.519 0.050 0.000 1.136 38 W CA -0.981 56.378 57.345 0.025 0.000 1.286 38 W CB 0.574 30.027 29.460 -0.012 0.000 1.253 38 W HN -0.236 nan 8.180 nan 0.000 0.617 39 V N 4.764 124.882 119.914 0.341 0.000 2.408 39 V HA 0.140 4.260 4.120 0.001 0.000 0.267 39 V C -1.753 174.448 176.094 0.178 0.000 1.047 39 V CA -1.797 60.624 62.300 0.203 0.000 0.937 39 V CB 0.557 32.460 31.823 0.134 0.000 0.999 39 V HN 0.191 nan 8.190 nan 0.000 0.472 40 P HA 0.268 nan 4.420 nan 0.000 0.275 40 P C -0.645 176.688 177.300 0.056 0.000 1.227 40 P CA -0.242 62.900 63.100 0.070 0.000 0.781 40 P CB 1.126 32.870 31.700 0.073 0.000 0.906 41 C N 4.234 123.558 119.300 0.040 0.000 2.782 41 C HA 0.572 5.032 4.460 0.001 0.000 0.328 41 C C -0.980 174.049 174.990 0.064 0.000 1.145 41 C CA -0.548 58.525 59.018 0.091 0.000 1.358 41 C CB 0.552 28.419 27.740 0.211 0.000 1.841 41 C HN 0.413 nan 8.230 nan 0.000 0.477 42 L N 4.276 125.590 121.223 0.151 0.000 2.325 42 L HA 0.627 4.967 4.340 0.001 0.000 0.279 42 L C 0.170 177.193 176.870 0.255 0.000 1.054 42 L CA 0.613 55.545 54.840 0.154 0.000 0.804 42 L CB 1.176 43.318 42.059 0.138 0.000 1.200 42 L HN 0.651 nan 8.230 nan 0.000 0.436 43 E N 2.329 122.670 120.200 0.235 0.000 2.293 43 E HA 0.608 4.959 4.350 0.001 0.000 0.270 43 E C -1.505 175.368 176.600 0.455 0.000 0.879 43 E CA -0.614 55.968 56.400 0.303 0.000 0.756 43 E CB 2.557 32.385 29.700 0.213 0.000 1.208 43 E HN 0.361 nan 8.360 nan 0.000 0.428 44 F N -0.145 119.941 119.950 0.228 0.000 2.629 44 F HA 0.833 5.360 4.527 0.000 0.000 0.316 44 F C -0.974 174.677 175.800 -0.249 0.000 1.081 44 F CA -1.053 56.950 58.000 0.006 0.000 0.954 44 F CB 1.800 40.694 39.000 -0.176 0.000 1.337 44 F HN 0.283 nan 8.300 nan 0.000 0.474 45 E N -0.172 119.756 120.200 -0.453 0.000 2.343 45 E HA 0.352 4.703 4.350 0.001 0.000 0.286 45 E C -0.639 175.751 176.600 -0.350 0.000 0.915 45 E CA -0.087 55.889 56.400 -0.707 0.000 0.784 45 E CB 1.770 30.442 29.700 -1.713 0.000 1.251 45 E HN 0.787 nan 8.360 nan 0.000 0.407 46 T N 0.496 114.943 114.554 -0.178 0.000 3.000 46 T HA 0.192 4.542 4.350 0.001 0.000 0.248 46 T C 0.653 175.295 174.700 -0.096 0.000 1.034 46 T CA 0.366 62.424 62.100 -0.070 0.000 1.060 46 T CB 0.096 68.988 68.868 0.040 0.000 0.983 46 T HN 0.262 nan 8.240 nan 0.000 0.482 47 D N 1.025 121.338 120.400 -0.144 0.000 2.566 47 D HA 0.138 4.778 4.640 0.001 0.000 0.253 47 D C 0.037 176.117 176.300 -0.367 0.000 0.992 47 D CA 0.789 54.657 54.000 -0.219 0.000 0.940 47 D CB 0.043 40.729 40.800 -0.190 0.000 1.095 47 D HN 0.485 nan 8.370 nan 0.000 0.480 48 H N -0.396 118.614 119.070 -0.100 0.000 2.539 48 H HA 0.417 4.973 4.556 0.001 0.000 0.247 48 H C 1.234 176.461 175.328 -0.167 0.000 1.363 48 H CA -0.302 55.697 56.048 -0.082 0.000 1.371 48 H CB 1.281 31.067 29.762 0.039 0.000 1.438 48 H HN 0.033 nan 8.280 nan 0.000 0.523 49 G N 2.045 110.673 108.800 -0.287 0.000 2.432 49 G HA2 -0.161 3.799 3.960 0.001 0.000 0.219 49 G HA3 -0.161 3.799 3.960 0.001 0.000 0.219 49 G C 0.077 174.391 174.900 -0.978 0.000 1.135 49 G CA 0.642 45.217 45.100 -0.875 0.000 0.767 49 G HN 0.273 nan 8.290 nan 0.000 0.550 50 F N -1.975 118.021 119.950 0.076 0.000 2.594 50 F HA 0.620 5.148 4.527 0.001 0.000 0.335 50 F C 0.221 176.167 175.800 0.242 0.000 1.058 50 F CA -1.334 56.729 58.000 0.106 0.000 0.981 50 F CB 1.424 40.442 39.000 0.030 0.000 1.289 50 F HN -0.215 nan 8.300 nan 0.000 0.490 51 V N 1.656 121.785 119.914 0.358 0.000 2.775 51 V HA 0.335 4.455 4.120 0.001 0.000 0.299 51 V C -0.970 175.344 176.094 0.367 0.000 1.062 51 V CA -0.016 62.441 62.300 0.263 0.000 1.063 51 V CB 1.029 32.882 31.823 0.049 0.000 0.994 51 V HN 0.696 nan 8.190 nan 0.000 0.483 52 Y N 2.990 123.369 120.300 0.132 0.000 2.705 52 Y HA 0.727 5.278 4.550 0.001 0.000 0.332 52 Y C -0.657 175.331 175.900 0.147 0.000 1.221 52 Y CA -1.874 56.297 58.100 0.119 0.000 1.059 52 Y CB 1.442 39.936 38.460 0.057 0.000 1.298 52 Y HN 0.362 nan 8.280 nan 0.000 0.459 53 R N 1.323 121.923 120.500 0.167 0.000 2.547 53 R HA 0.215 4.556 4.340 0.001 0.000 0.280 53 R C 0.121 176.469 176.300 0.079 0.000 1.630 53 R CA -0.269 55.882 56.100 0.084 0.000 1.470 53 R CB 1.223 31.577 30.300 0.090 0.000 1.178 53 R HN 0.976 nan 8.270 nan 0.000 0.591 54 E N 0.394 120.607 120.200 0.022 0.000 2.057 54 E HA -0.067 4.283 4.350 0.001 0.000 0.190 54 E C 0.520 176.954 176.600 -0.277 0.000 0.969 54 E CA 0.946 57.268 56.400 -0.130 0.000 0.812 54 E CB 0.314 29.884 29.700 -0.218 0.000 0.777 54 E HN 0.606 nan 8.360 nan 0.000 0.455 55 H N -1.458 117.666 119.070 0.089 0.000 2.563 55 H HA 0.282 4.838 4.556 0.001 0.000 0.264 55 H C 0.310 175.583 175.328 -0.093 0.000 0.957 55 H CA 0.741 56.799 56.048 0.016 0.000 1.173 55 H CB 0.479 30.267 29.762 0.044 0.000 1.420 55 H HN 0.072 nan 8.280 nan 0.000 0.551 56 H N -1.172 117.717 119.070 -0.301 0.000 2.950 56 H HA 0.190 4.746 4.556 0.001 0.000 0.307 56 H C -0.601 174.558 175.328 -0.280 0.000 1.403 56 H CA -0.544 55.211 56.048 -0.489 0.000 1.145 56 H CB 1.420 30.519 29.762 -1.105 0.000 1.844 56 H HN 0.073 nan 8.280 nan 0.000 0.515 57 N N 0.340 118.735 118.700 -0.510 0.000 2.036 57 N HA -0.000 4.740 4.740 0.001 0.000 0.228 57 N C -0.292 175.081 175.510 -0.230 0.000 1.368 57 N CA 0.212 53.099 53.050 -0.271 0.000 0.846 57 N CB 1.211 39.552 38.487 -0.244 0.000 1.145 57 N HN 0.505 nan 8.380 nan 0.000 0.502 58 S N 1.235 116.801 115.700 -0.223 0.000 2.608 58 S HA 0.413 4.883 4.470 0.001 0.000 0.261 58 S C -2.633 171.950 174.600 -0.027 0.000 1.314 58 S CA -0.828 57.329 58.200 -0.072 0.000 0.992 58 S CB 0.367 63.607 63.200 0.067 0.000 0.935 58 S HN -0.086 nan 8.310 nan 0.000 0.564 59 P HA 0.218 nan 4.420 nan 0.000 0.260 59 P C 0.981 178.279 177.300 -0.003 0.000 1.185 59 P CA 1.553 64.645 63.100 -0.013 0.000 0.763 59 P CB -0.185 31.522 31.700 0.010 0.000 0.776 60 G N 2.022 110.798 108.800 -0.040 0.000 2.179 60 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 60 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 60 G C -0.248 174.610 174.900 -0.070 0.000 0.977 60 G CA -0.224 44.888 45.100 0.020 0.000 0.641 60 G HN 0.574 nan 8.290 nan 0.000 0.533 61 Y N 0.862 120.960 120.300 -0.336 0.000 2.341 61 Y HA 0.669 5.220 4.550 0.001 0.000 0.340 61 Y C -0.394 175.150 175.900 -0.595 0.000 0.997 61 Y CA -1.394 56.546 58.100 -0.265 0.000 1.149 61 Y CB 0.655 39.074 38.460 -0.069 0.000 1.171 61 Y HN 0.159 nan 8.280 nan 0.000 0.494 62 Y N 3.548 123.510 120.300 -0.563 0.000 2.492 62 Y HA 0.319 4.870 4.550 0.001 0.000 0.346 62 Y C -0.284 175.260 175.900 -0.592 0.000 0.997 62 Y CA -1.349 56.535 58.100 -0.359 0.000 1.025 62 Y CB 1.440 39.768 38.460 -0.220 0.000 1.263 62 Y HN 0.530 nan 8.280 nan 0.000 0.454 63 D N 0.399 120.599 120.400 -0.334 0.000 2.348 63 D HA 0.391 5.032 4.640 0.001 0.000 0.249 63 D C 1.034 177.037 176.300 -0.495 0.000 1.110 63 D CA 1.049 54.731 54.000 -0.530 0.000 0.967 63 D CB 1.514 41.745 40.800 -0.948 0.000 1.139 63 D HN 0.890 nan 8.370 nan 0.000 0.466 64 G N 0.543 109.206 108.800 -0.227 0.000 2.176 64 G HA2 -0.346 3.615 3.960 0.001 0.000 0.253 64 G HA3 -0.346 3.615 3.960 0.001 0.000 0.253 64 G C 1.161 176.136 174.900 0.126 0.000 0.979 64 G CA 0.415 45.603 45.100 0.146 0.000 0.641 64 G HN 0.488 nan 8.290 nan 0.000 0.530 65 R N -1.056 119.406 120.500 -0.062 0.000 2.075 65 R HA 0.128 4.469 4.340 0.001 0.000 0.226 65 R C 0.579 176.758 176.300 -0.202 0.000 1.114 65 R CA 0.846 56.818 56.100 -0.213 0.000 0.972 65 R CB -0.063 30.009 30.300 -0.379 0.000 0.869 65 R HN 0.406 nan 8.270 nan 0.000 0.437 66 Y N -0.173 120.141 120.300 0.024 0.000 2.377 66 Y HA -0.026 4.524 4.550 0.000 0.000 0.330 66 Y C 0.351 176.404 175.900 0.255 0.000 1.108 66 Y CA -0.367 57.770 58.100 0.062 0.000 1.308 66 Y CB 0.340 38.823 38.460 0.038 0.000 1.216 66 Y HN -0.015 nan 8.280 nan 0.000 0.518 67 W N 0.357 121.704 121.300 0.078 0.000 3.052 67 W HA 0.506 5.167 4.660 0.001 0.000 0.366 67 W C -0.045 176.390 176.519 -0.139 0.000 1.438 67 W CA -1.299 56.013 57.345 -0.056 0.000 1.266 67 W CB 0.336 29.737 29.460 -0.098 0.000 1.720 67 W HN 0.264 nan 8.180 nan 0.000 0.657 68 T N 0.935 115.390 114.554 -0.166 0.000 2.824 68 T HA 0.492 4.842 4.350 0.001 0.000 0.280 68 T C -0.320 174.198 174.700 -0.304 0.000 0.995 68 T CA -0.746 61.147 62.100 -0.346 0.000 1.009 68 T CB 0.499 69.056 68.868 -0.517 0.000 0.955 68 T HN 0.378 nan 8.240 nan 0.000 0.452 69 M N 6.148 125.726 119.600 -0.037 0.000 2.246 69 M HA 0.205 4.686 4.480 0.001 0.000 0.350 69 M C -0.244 176.245 176.300 0.315 0.000 1.406 69 M CA -0.553 54.828 55.300 0.136 0.000 1.089 69 M CB 0.289 32.956 32.600 0.111 0.000 1.782 69 M HN 0.767 nan 8.290 nan 0.000 0.457 70 W N 9.017 130.483 121.300 0.277 0.000 2.388 70 W HA 0.160 4.820 4.660 0.000 0.000 0.308 70 W C -0.008 176.612 176.519 0.168 0.000 1.263 70 W CA -0.154 57.377 57.345 0.310 0.000 1.286 70 W CB 0.401 30.022 29.460 0.268 0.000 1.294 70 W HN 0.909 nan 8.180 nan 0.000 0.493 71 K N 2.143 122.358 120.400 -0.309 0.000 1.721 71 K HA -0.310 4.011 4.320 0.001 0.000 0.121 71 K C -0.226 176.351 176.600 -0.038 0.000 1.152 71 K CA 1.501 57.639 56.287 -0.249 0.000 0.360 71 K CB -1.347 30.936 32.500 -0.363 0.000 0.626 71 K HN 0.535 nan 8.250 nan 0.000 0.878 72 L N 1.148 122.372 121.223 0.002 0.000 2.327 72 L HA 0.472 4.812 4.340 0.001 0.000 0.258 72 L C -2.427 174.443 176.870 0.001 0.000 1.024 72 L CA -2.423 52.442 54.840 0.041 0.000 0.825 72 L CB 1.775 43.886 42.059 0.087 0.000 1.386 72 L HN 0.357 nan 8.230 nan 0.000 0.417 73 P HA 0.044 nan 4.420 nan 0.000 0.264 73 P C -0.672 176.340 177.300 -0.481 0.000 1.183 73 P CA 0.329 63.223 63.100 -0.343 0.000 0.763 73 P CB 0.252 31.534 31.700 -0.697 0.000 0.807 74 M N 3.069 122.515 119.600 -0.256 0.000 3.586 74 M HA 0.195 4.675 4.480 0.001 0.000 0.225 74 M C -0.347 175.906 176.300 -0.079 0.000 1.428 74 M CA -0.163 55.080 55.300 -0.096 0.000 1.613 74 M CB -0.956 31.650 32.600 0.010 0.000 1.063 74 M HN 0.163 nan 8.290 nan 0.000 0.593 75 F N 0.853 120.845 119.950 0.070 0.000 2.607 75 F HA 0.241 4.768 4.527 0.000 0.000 0.374 75 F C 1.675 177.505 175.800 0.049 0.000 1.104 75 F CA 0.994 59.028 58.000 0.057 0.000 1.296 75 F CB 0.030 39.048 39.000 0.030 0.000 1.085 75 F HN 0.771 nan 8.300 nan 0.000 0.584 76 G N 1.194 110.129 108.800 0.224 0.000 2.166 76 G HA2 -0.351 3.609 3.960 0.001 0.000 0.260 76 G HA3 -0.351 3.609 3.960 0.001 0.000 0.260 76 G C 0.263 175.219 174.900 0.094 0.000 0.986 76 G CA -0.091 45.089 45.100 0.133 0.000 0.683 76 G HN 0.963 nan 8.290 nan 0.000 0.527 77 C N 1.479 120.831 119.300 0.086 0.000 2.648 77 C HA 0.619 5.080 4.460 0.001 0.000 0.419 77 C C 1.960 176.982 174.990 0.053 0.000 1.352 77 C CA 1.225 60.282 59.018 0.065 0.000 1.816 77 C CB 0.099 27.875 27.740 0.061 0.000 2.598 77 C HN 0.925 nan 8.230 nan 0.000 0.598 78 T N -0.266 114.314 114.554 0.043 0.000 3.058 78 T HA 0.201 4.551 4.350 0.001 0.000 0.278 78 T C -0.400 174.318 174.700 0.030 0.000 0.974 78 T CA -0.044 62.074 62.100 0.030 0.000 0.893 78 T CB -0.111 68.770 68.868 0.023 0.000 1.138 78 T HN 0.710 nan 8.240 nan 0.000 0.529 79 D N 2.349 122.772 120.400 0.038 0.000 2.425 79 D HA 0.381 5.022 4.640 0.001 0.000 0.240 79 D C -1.741 174.586 176.300 0.045 0.000 1.080 79 D CA -2.577 51.445 54.000 0.037 0.000 0.836 79 D CB 2.507 43.328 40.800 0.035 0.000 1.125 79 D HN -0.117 nan 8.370 nan 0.000 0.525 80 P HA -0.100 nan 4.420 nan 0.000 0.220 80 P C 1.033 178.365 177.300 0.053 0.000 1.148 80 P CA 0.672 63.806 63.100 0.056 0.000 0.803 80 P CB 0.236 31.970 31.700 0.057 0.000 0.782 81 A N 0.137 122.984 122.820 0.044 0.000 1.972 81 A HA -0.211 4.109 4.320 0.001 0.000 0.219 81 A C 2.348 179.958 177.584 0.043 0.000 1.169 81 A CA 1.351 53.412 52.037 0.040 0.000 0.635 81 A CB -1.146 17.874 19.000 0.033 0.000 0.810 81 A HN 0.205 nan 8.150 nan 0.000 0.446 82 Q N -0.435 119.394 119.800 0.049 0.000 2.020 82 Q HA -0.128 4.212 4.340 0.001 0.000 0.202 82 Q C 2.159 178.197 176.000 0.065 0.000 0.982 82 Q CA 1.787 57.625 55.803 0.058 0.000 0.838 82 Q CB -0.452 28.322 28.738 0.060 0.000 0.899 82 Q HN 0.488 nan 8.270 nan 0.000 0.423 83 V N 1.399 121.352 119.914 0.065 0.000 2.255 83 V HA -0.289 3.832 4.120 0.001 0.000 0.247 83 V C 2.245 178.367 176.094 0.047 0.000 1.051 83 V CA 1.773 64.112 62.300 0.065 0.000 1.018 83 V CB -0.678 31.189 31.823 0.073 0.000 0.641 83 V HN 0.348 nan 8.190 nan 0.000 0.445 84 L N 0.046 121.296 121.223 0.045 0.000 2.131 84 L HA -0.166 4.174 4.340 0.001 0.000 0.210 84 L C 2.520 179.394 176.870 0.007 0.000 1.092 84 L CA 1.508 56.365 54.840 0.029 0.000 0.759 84 L CB -0.748 41.334 42.059 0.038 0.000 0.903 84 L HN 0.429 nan 8.230 nan 0.000 0.435 85 N N -0.105 118.608 118.700 0.022 0.000 2.142 85 N HA -0.175 4.565 4.740 0.001 0.000 0.186 85 N C 1.749 177.272 175.510 0.022 0.000 1.023 85 N CA 1.090 54.153 53.050 0.021 0.000 0.852 85 N CB 0.161 38.672 38.487 0.041 0.000 0.998 85 N HN 0.288 nan 8.380 nan 0.000 0.424 86 E N 1.177 121.410 120.200 0.055 0.000 2.110 86 E HA -0.164 4.186 4.350 0.001 0.000 0.193 86 E C 2.006 178.516 176.600 -0.151 0.000 0.988 86 E CA 0.395 56.848 56.400 0.088 0.000 0.804 86 E CB -0.468 29.361 29.700 0.215 0.000 0.745 86 E HN 0.298 nan 8.360 nan 0.000 0.458 87 L N 1.717 122.854 121.223 -0.144 0.000 2.046 87 L HA -0.155 4.186 4.340 0.001 0.000 0.208 87 L C 1.919 178.628 176.870 -0.267 0.000 1.077 87 L CA 1.791 56.497 54.840 -0.225 0.000 0.747 87 L CB -0.317 41.676 42.059 -0.111 0.000 0.896 87 L HN -0.081 nan 8.230 nan 0.000 0.432 88 E N -0.158 119.938 120.200 -0.172 0.000 2.106 88 E HA -0.233 4.117 4.350 0.001 0.000 0.192 88 E C 2.122 178.598 176.600 -0.205 0.000 0.984 88 E CA 1.211 57.508 56.400 -0.171 0.000 0.806 88 E CB -0.126 29.520 29.700 -0.090 0.000 0.750 88 E HN 0.670 nan 8.360 nan 0.000 0.458 89 E N 0.010 120.106 120.200 -0.173 0.000 2.072 89 E HA -0.144 4.206 4.350 0.001 0.000 0.191 89 E C 2.188 178.541 176.600 -0.412 0.000 0.985 89 E CA 0.798 57.132 56.400 -0.111 0.000 0.801 89 E CB -0.062 29.738 29.700 0.166 0.000 0.750 89 E HN 0.196 nan 8.360 nan 0.000 0.452 90 C N 1.105 119.818 119.300 -0.978 0.000 2.413 90 C HA -0.137 4.324 4.460 0.001 0.000 0.276 90 C C 2.484 177.065 174.990 -0.683 0.000 1.236 90 C CA 1.182 59.357 59.018 -1.405 0.000 1.735 90 C CB -0.631 26.178 27.740 -1.552 0.000 2.031 90 C HN 0.347 nan 8.230 nan 0.000 0.474 91 K N 0.363 120.418 120.400 -0.575 0.000 2.063 91 K HA -0.206 4.114 4.320 0.001 0.000 0.208 91 K C 2.275 178.632 176.600 -0.406 0.000 1.048 91 K CA 1.773 57.702 56.287 -0.596 0.000 0.928 91 K CB -0.273 31.819 32.500 -0.680 0.000 0.713 91 K HN 0.536 nan 8.250 nan 0.000 0.442 92 K N 1.170 121.388 120.400 -0.304 0.000 2.097 92 K HA -0.224 4.097 4.320 0.001 0.000 0.206 92 K C 2.053 178.536 176.600 -0.195 0.000 1.049 92 K CA 1.718 57.884 56.287 -0.202 0.000 0.933 92 K CB 0.103 32.520 32.500 -0.138 0.000 0.717 92 K HN 0.103 nan 8.250 nan 0.000 0.442 93 E N -1.005 119.066 120.200 -0.215 0.000 2.158 93 E HA -0.107 4.244 4.350 0.001 0.000 0.191 93 E C -0.333 175.960 176.600 -0.511 0.000 0.982 93 E CA 0.748 56.975 56.400 -0.288 0.000 0.823 93 E CB 0.255 29.879 29.700 -0.126 0.000 0.766 93 E HN 0.277 nan 8.360 nan 0.000 0.468 94 Y N -0.026 120.113 120.300 -0.269 0.000 2.658 94 Y HA 0.282 4.832 4.550 0.001 0.000 0.362 94 Y C -2.001 173.776 175.900 -0.205 0.000 1.017 94 Y CA -2.078 55.882 58.100 -0.234 0.000 1.134 94 Y CB 1.583 39.839 38.460 -0.339 0.000 1.144 94 Y HN 0.132 nan 8.280 nan 0.000 0.655 95 P HA -0.108 nan 4.420 nan 0.000 0.229 95 P C 0.558 177.925 177.300 0.113 0.000 1.160 95 P CA 1.230 64.317 63.100 -0.021 0.000 0.777 95 P CB 0.424 32.100 31.700 -0.040 0.000 0.814 96 N N -0.369 118.369 118.700 0.064 0.000 2.280 96 N HA 0.124 4.864 4.740 0.001 0.000 0.192 96 N C 0.386 175.870 175.510 -0.044 0.000 1.109 96 N CA -0.176 52.883 53.050 0.016 0.000 0.855 96 N CB -0.036 38.465 38.487 0.025 0.000 0.974 96 N HN -0.033 nan 8.380 nan 0.000 0.482 97 A N 0.373 123.204 122.820 0.018 0.000 2.294 97 A HA 0.649 4.969 4.320 0.001 0.000 0.330 97 A C -0.761 176.725 177.584 -0.165 0.000 1.133 97 A CA -0.658 51.347 52.037 -0.053 0.000 0.836 97 A CB 0.450 19.486 19.000 0.060 0.000 1.190 97 A HN 0.110 nan 8.150 nan 0.000 0.492 98 F N 0.346 120.166 119.950 -0.217 0.000 2.412 98 F HA 0.487 5.014 4.527 0.000 0.000 0.348 98 F C 0.289 176.084 175.800 -0.008 0.000 1.102 98 F CA 0.410 58.298 58.000 -0.188 0.000 1.196 98 F CB 0.830 39.611 39.000 -0.367 0.000 1.144 98 F HN 0.227 nan 8.300 nan 0.000 0.541 99 I N 4.109 124.883 120.570 0.341 0.000 2.447 99 I HA 0.439 4.609 4.170 0.001 0.000 0.287 99 I C -0.561 175.711 176.117 0.259 0.000 1.023 99 I CA -0.841 60.643 61.300 0.306 0.000 1.083 99 I CB 1.852 39.936 38.000 0.140 0.000 1.245 99 I HN 0.607 nan 8.210 nan 0.000 0.434 100 R N 6.271 126.916 120.500 0.241 0.000 2.832 100 R HA 0.819 5.159 4.340 0.001 0.000 0.271 100 R C -1.431 174.762 176.300 -0.179 0.000 0.996 100 R CA -0.848 55.229 56.100 -0.038 0.000 0.977 100 R CB 2.112 32.332 30.300 -0.132 0.000 1.168 100 R HN 0.471 nan 8.270 nan 0.000 0.482 101 I N 3.339 123.631 120.570 -0.463 0.000 2.377 101 I HA 0.415 4.586 4.170 0.001 0.000 0.293 101 I C 0.119 175.999 176.117 -0.394 0.000 0.987 101 I CA -1.113 59.922 61.300 -0.440 0.000 1.185 101 I CB 1.710 39.349 38.000 -0.602 0.000 1.341 101 I HN 0.619 nan 8.210 nan 0.000 0.455 102 I N 1.956 122.373 120.570 -0.256 0.000 2.892 102 I HA 0.942 5.112 4.170 0.001 0.000 0.306 102 I C -0.359 175.602 176.117 -0.259 0.000 1.078 102 I CA -0.774 60.348 61.300 -0.298 0.000 1.032 102 I CB 2.339 40.076 38.000 -0.437 0.000 1.229 102 I HN 0.548 nan 8.210 nan 0.000 0.435 103 G N 2.980 111.604 108.800 -0.294 0.000 2.666 103 G HA2 0.672 4.633 3.960 0.001 0.000 0.303 103 G HA3 0.672 4.633 3.960 0.001 0.000 0.303 103 G C -1.571 173.130 174.900 -0.331 0.000 1.412 103 G CA -0.431 44.568 45.100 -0.167 0.000 0.979 103 G HN 0.445 nan 8.290 nan 0.000 0.507 104 F N 1.199 121.121 119.950 -0.048 0.000 2.399 104 F HA 0.375 4.902 4.527 0.000 0.000 0.334 104 F C 0.363 176.138 175.800 -0.041 0.000 1.097 104 F CA -0.728 57.223 58.000 -0.081 0.000 1.076 104 F CB 2.093 41.090 39.000 -0.005 0.000 1.162 104 F HN 0.271 nan 8.300 nan 0.000 0.495 105 D N 0.988 121.421 120.400 0.055 0.000 2.392 105 D HA 0.119 4.759 4.640 0.001 0.000 0.228 105 D C 0.704 177.113 176.300 0.182 0.000 1.074 105 D CA -0.153 53.952 54.000 0.175 0.000 0.838 105 D CB 1.508 42.339 40.800 0.052 0.000 1.067 105 D HN 0.543 nan 8.370 nan 0.000 0.511 106 S N 3.316 119.137 115.700 0.203 0.000 2.489 106 S HA -0.069 4.402 4.470 0.001 0.000 0.228 106 S C 1.280 175.941 174.600 0.101 0.000 0.995 106 S CA 0.168 58.450 58.200 0.137 0.000 0.934 106 S CB 0.054 63.333 63.200 0.131 0.000 0.771 106 S HN 0.408 nan 8.310 nan 0.000 0.522 107 N N 2.101 120.869 118.700 0.113 0.000 2.216 107 N HA 0.070 4.811 4.740 0.001 0.000 0.183 107 N C 1.759 177.312 175.510 0.071 0.000 1.017 107 N CA 0.988 54.089 53.050 0.085 0.000 0.861 107 N CB -0.201 38.343 38.487 0.094 0.000 0.986 107 N HN 0.530 nan 8.380 nan 0.000 0.428 108 R N 0.596 121.142 120.500 0.077 0.000 2.254 108 R HA 0.135 4.475 4.340 0.001 0.000 0.195 108 R C -0.140 176.188 176.300 0.046 0.000 0.957 108 R CA -0.072 56.061 56.100 0.054 0.000 1.024 108 R CB 0.320 30.648 30.300 0.045 0.000 0.952 108 R HN 0.182 nan 8.270 nan 0.000 0.484 109 E N 0.785 121.024 120.200 0.065 0.000 2.246 109 E HA -0.176 4.175 4.350 0.001 0.000 0.211 109 E C -1.620 175.021 176.600 0.069 0.000 1.278 109 E CA 0.043 56.488 56.400 0.075 0.000 0.694 109 E CB -0.562 29.170 29.700 0.052 0.000 1.166 109 E HN -0.013 nan 8.360 nan 0.000 0.370 110 V N 1.856 121.800 119.914 0.050 0.000 2.733 110 V HA 0.182 4.303 4.120 0.001 0.000 0.306 110 V C -0.064 175.975 176.094 -0.092 0.000 1.084 110 V CA -0.795 61.493 62.300 -0.020 0.000 0.905 110 V CB 2.061 33.845 31.823 -0.064 0.000 1.010 110 V HN 0.236 nan 8.190 nan 0.000 0.424 111 Q N 1.989 121.696 119.800 -0.155 0.000 2.297 111 Q HA 0.178 4.518 4.340 0.001 0.000 0.267 111 Q C 0.256 176.023 176.000 -0.387 0.000 1.006 111 Q CA -0.234 55.366 55.803 -0.339 0.000 0.896 111 Q CB 0.970 29.468 28.738 -0.401 0.000 1.186 111 Q HN 0.851 nan 8.270 nan 0.000 0.392 112 C N 2.917 121.847 119.300 -0.617 0.000 2.912 112 C HA 0.297 4.758 4.460 0.001 0.000 0.274 112 C C 0.278 174.977 174.990 -0.486 0.000 1.248 112 C CA -0.159 58.404 59.018 -0.757 0.000 1.694 112 C CB 0.134 26.843 27.740 -1.720 0.000 2.024 112 C HN 0.646 nan 8.230 nan 0.000 0.605 113 I N 0.380 120.750 120.570 -0.333 0.000 2.582 113 I HA 0.461 4.631 4.170 0.001 0.000 0.292 113 I C -0.407 175.667 176.117 -0.072 0.000 1.066 113 I CA 0.147 61.420 61.300 -0.044 0.000 1.053 113 I CB 1.605 39.693 38.000 0.146 0.000 1.241 113 I HN -0.038 nan 8.210 nan 0.000 0.421 114 S N 7.023 122.749 115.700 0.043 0.000 2.626 114 S HA 0.792 5.262 4.470 0.001 0.000 0.275 114 S C -1.376 173.296 174.600 0.120 0.000 1.175 114 S CA -0.468 57.709 58.200 -0.039 0.000 0.982 114 S CB 0.628 63.736 63.200 -0.153 0.000 1.093 114 S HN 0.463 nan 8.310 nan 0.000 0.472 115 F N 2.410 122.336 119.950 -0.040 0.000 2.654 115 F HA 0.712 5.239 4.527 0.000 0.000 0.308 115 F C -1.223 174.586 175.800 0.016 0.000 1.108 115 F CA -1.366 56.635 58.000 0.001 0.000 0.957 115 F CB 0.558 39.575 39.000 0.029 0.000 1.309 115 F HN 0.396 nan 8.300 nan 0.000 0.446 116 I N 2.864 123.520 120.570 0.142 0.000 2.533 116 I HA 0.502 4.673 4.170 0.001 0.000 0.284 116 I C 0.673 176.868 176.117 0.129 0.000 1.109 116 I CA 0.349 61.690 61.300 0.068 0.000 1.412 116 I CB 1.284 39.298 38.000 0.024 0.000 1.396 116 I HN 0.870 nan 8.210 nan 0.000 0.543 117 A N 6.768 129.615 122.820 0.045 0.000 2.229 117 A HA 0.205 4.525 4.320 0.001 0.000 0.211 117 A C -0.064 177.622 177.584 0.171 0.000 1.193 117 A CA 0.235 52.343 52.037 0.119 0.000 0.879 117 A CB 0.031 19.037 19.000 0.010 0.000 0.911 117 A HN 0.685 nan 8.150 nan 0.000 0.492 118 Y N -0.304 119.993 120.300 -0.004 0.000 2.519 118 Y HA 0.573 5.123 4.550 0.001 0.000 0.336 118 Y C -1.437 174.424 175.900 -0.065 0.000 1.089 118 Y CA -0.999 57.079 58.100 -0.037 0.000 1.025 118 Y CB 1.220 39.640 38.460 -0.066 0.000 1.318 118 Y HN -0.039 nan 8.280 nan 0.000 0.452 119 K N 7.130 126.954 120.400 -0.960 0.000 2.427 119 K HA 0.472 4.792 4.320 0.001 0.000 0.252 119 K C -2.801 173.130 176.600 -1.115 0.000 0.931 119 K CA -2.029 53.768 56.287 -0.816 0.000 0.793 119 K CB 2.398 34.668 32.500 -0.384 0.000 1.211 119 K HN 0.388 nan 8.250 nan 0.000 0.426 120 P HA 0.046 nan 4.420 nan 0.000 0.277 120 P C -0.758 176.431 177.300 -0.185 0.000 1.276 120 P CA -0.491 62.332 63.100 -0.462 0.000 0.788 120 P CB 0.353 31.794 31.700 -0.431 0.000 1.114 121 A N -0.309 122.478 122.820 -0.055 0.000 2.566 121 A HA 0.383 4.703 4.320 0.001 0.000 0.245 121 A C 1.397 179.003 177.584 0.035 0.000 1.056 121 A CA 0.824 52.858 52.037 -0.006 0.000 0.757 121 A CB -1.794 17.206 19.000 0.001 0.000 0.979 121 A HN 0.928 nan 8.150 nan 0.000 0.508 122 G N 0.812 109.591 108.800 -0.036 0.000 2.141 122 G HA2 -0.233 3.727 3.960 0.001 0.000 0.242 122 G HA3 -0.233 3.727 3.960 0.001 0.000 0.242 122 G C -0.101 174.625 174.900 -0.290 0.000 0.982 122 G CA 0.699 45.706 45.100 -0.156 0.000 0.662 122 G HN 0.873 nan 8.290 nan 0.000 0.527 123 Y N 0.000 120.289 120.300 -0.018 0.000 2.660 123 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 123 Y CA 0.000 58.146 58.100 0.077 0.000 1.940 123 Y CB 0.000 38.544 38.460 0.140 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758