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 2bv1_1_B DATA FIRST_RESID 59 DATA SEQUENCE DVLSAAEVMQ WSQSLEKLLA NQTGQNVFGS FLKSEFSEEN IEFWLACEDY DATA SEQUENCE KKTESDLLPC KAEEIYKAFV HSDAAKQINI DFRTRESTAK KIKAPTPTCF DATA SEQUENCE DEAQKVIYTL MEKDSYPRFL KSDIYLNLLN 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 59 D HA 0.000 nan 4.640 nan 0.000 0.175 59 D C 0.000 176.321 176.300 0.035 0.000 2.045 59 D CA 0.000 54.019 54.000 0.032 0.000 0.868 59 D CB 0.000 40.817 40.800 0.029 0.000 0.688 60 V N -1.996 117.940 119.914 0.037 0.000 3.114 60 V HA 0.774 4.707 4.120 -0.312 0.000 0.308 60 V C -1.205 174.914 176.094 0.043 0.000 1.168 60 V CA -1.091 61.229 62.300 0.033 0.000 1.015 60 V CB 2.848 34.681 31.823 0.017 0.000 1.050 60 V HN 0.053 nan 8.190 nan 0.000 0.433 61 L N 3.156 124.401 121.223 0.037 0.000 2.313 61 L HA 0.827 4.979 4.340 -0.312 0.000 0.283 61 L C 0.402 177.257 176.870 -0.025 0.000 1.013 61 L CA 0.219 55.078 54.840 0.031 0.000 0.816 61 L CB 1.714 43.813 42.059 0.066 0.000 1.236 61 L HN 1.170 nan 8.230 nan 0.000 0.419 62 S N 3.611 119.281 115.700 -0.050 0.000 2.610 62 S HA 0.629 4.912 4.470 -0.312 0.000 0.273 62 S C 1.232 175.741 174.600 -0.151 0.000 1.274 62 S CA -0.151 58.001 58.200 -0.080 0.000 1.023 62 S CB 1.494 64.657 63.200 -0.060 0.000 0.962 62 S HN 0.939 nan 8.310 nan 0.000 0.523 63 A N 2.331 125.065 122.820 -0.143 0.000 1.940 63 A HA 0.120 4.253 4.320 -0.312 0.000 0.219 63 A C 2.341 179.802 177.584 -0.204 0.000 1.176 63 A CA 1.782 53.707 52.037 -0.187 0.000 0.631 63 A CB -1.587 17.327 19.000 -0.142 0.000 0.814 63 A HN 1.376 nan 8.150 nan 0.000 0.446 64 A N -0.364 122.367 122.820 -0.148 0.000 1.930 64 A HA -0.105 4.028 4.320 -0.312 0.000 0.217 64 A C 1.963 179.447 177.584 -0.168 0.000 1.175 64 A CA 2.069 54.030 52.037 -0.126 0.000 0.627 64 A CB -0.406 18.549 19.000 -0.075 0.000 0.815 64 A HN 0.545 nan 8.150 nan 0.000 0.443 65 E N 0.186 120.266 120.200 -0.199 0.000 2.051 65 E HA -0.120 4.043 4.350 -0.312 0.000 0.192 65 E C 1.826 178.013 176.600 -0.688 0.000 0.991 65 E CA 1.711 57.961 56.400 -0.250 0.000 0.799 65 E CB -0.546 29.082 29.700 -0.119 0.000 0.748 65 E HN 0.222 nan 8.360 nan 0.000 0.449 66 V N 0.914 120.278 119.914 -0.916 0.000 2.287 66 V HA -0.346 3.587 4.120 -0.312 0.000 0.248 66 V C 2.533 178.284 176.094 -0.572 0.000 1.053 66 V CA 2.304 63.812 62.300 -1.320 0.000 1.027 66 V CB -0.604 30.688 31.823 -0.884 0.000 0.646 66 V HN 0.362 nan 8.190 nan 0.000 0.447 67 M N -0.686 118.721 119.600 -0.321 0.000 2.082 67 M HA -0.297 3.996 4.480 -0.312 0.000 0.258 67 M C 2.344 178.638 176.300 -0.010 0.000 1.069 67 M CA 1.976 57.218 55.300 -0.098 0.000 1.102 67 M CB -0.633 31.910 32.600 -0.095 0.000 1.336 67 M HN 0.383 nan 8.290 nan 0.000 0.404 68 Q N -0.724 119.040 119.800 -0.059 0.000 2.297 68 Q HA -0.195 3.958 4.340 -0.312 0.000 0.208 68 Q C 1.778 177.920 176.000 0.237 0.000 0.981 68 Q CA 1.133 56.977 55.803 0.069 0.000 0.876 68 Q CB -0.209 28.571 28.738 0.070 0.000 0.921 68 Q HN 0.642 nan 8.270 nan 0.000 0.446 69 W N 0.553 121.927 121.300 0.123 0.000 2.392 69 W HA -0.034 4.440 4.660 -0.310 0.000 0.279 69 W C 2.140 178.711 176.519 0.085 0.000 1.225 69 W CA 0.351 57.761 57.345 0.109 0.000 1.233 69 W CB -0.900 28.677 29.460 0.194 0.000 1.122 69 W HN 0.033 nan 8.180 nan 0.000 0.561 70 S N -0.040 115.807 115.700 0.244 0.000 2.474 70 S HA -0.154 4.129 4.470 -0.312 0.000 0.235 70 S C 1.718 176.400 174.600 0.137 0.000 0.997 70 S CA 1.069 59.323 58.200 0.089 0.000 0.949 70 S CB -0.102 63.140 63.200 0.071 0.000 0.766 70 S HN 0.425 nan 8.310 nan 0.000 0.517 71 Q N 0.393 120.288 119.800 0.159 0.000 2.204 71 Q HA 0.095 4.247 4.340 -0.312 0.000 0.198 71 Q C 0.485 176.553 176.000 0.113 0.000 0.946 71 Q CA 0.639 56.510 55.803 0.113 0.000 0.859 71 Q CB 0.291 29.084 28.738 0.090 0.000 0.946 71 Q HN 0.558 nan 8.270 nan 0.000 0.474 72 S N -1.606 114.155 115.700 0.102 0.000 2.567 72 S HA 0.174 4.457 4.470 -0.312 0.000 0.270 72 S C 0.049 174.455 174.600 -0.324 0.000 1.152 72 S CA -0.795 57.388 58.200 -0.028 0.000 0.835 72 S CB 0.941 64.128 63.200 -0.020 0.000 1.115 72 S HN 0.082 nan 8.310 nan 0.000 0.459 73 L N 1.618 122.324 121.223 -0.860 0.000 2.079 73 L HA 0.036 4.189 4.340 -0.312 0.000 0.210 73 L C 2.458 179.023 176.870 -0.508 0.000 1.081 73 L CA 2.497 56.627 54.840 -1.183 0.000 0.752 73 L CB -0.890 40.376 42.059 -1.321 0.000 0.896 73 L HN 1.020 nan 8.230 nan 0.000 0.433 74 E N -0.434 119.662 120.200 -0.174 0.000 2.097 74 E HA -0.310 3.853 4.350 -0.312 0.000 0.196 74 E C 2.138 178.704 176.600 -0.056 0.000 1.000 74 E CA 1.749 58.137 56.400 -0.021 0.000 0.804 74 E CB -0.025 29.705 29.700 0.050 0.000 0.740 74 E HN 0.548 nan 8.360 nan 0.000 0.454 75 K N 0.007 120.380 120.400 -0.044 0.000 2.103 75 K HA -0.130 4.002 4.320 -0.312 0.000 0.204 75 K C 2.173 178.788 176.600 0.025 0.000 1.052 75 K CA 0.704 57.016 56.287 0.041 0.000 0.945 75 K CB -0.139 32.428 32.500 0.111 0.000 0.722 75 K HN 0.093 nan 8.250 nan 0.000 0.443 76 L N 1.319 122.465 121.223 -0.129 0.000 2.012 76 L HA -0.156 3.997 4.340 -0.312 0.000 0.210 76 L C 1.652 178.260 176.870 -0.436 0.000 1.073 76 L CA 1.748 56.336 54.840 -0.420 0.000 0.748 76 L CB -0.313 41.428 42.059 -0.530 0.000 0.891 76 L HN 0.134 nan 8.230 nan 0.000 0.431 77 L N -0.747 120.271 121.223 -0.342 0.000 2.478 77 L HA 0.030 4.183 4.340 -0.312 0.000 0.223 77 L C 2.385 179.227 176.870 -0.048 0.000 1.140 77 L CA 0.591 55.278 54.840 -0.256 0.000 0.842 77 L CB -0.773 41.004 42.059 -0.470 0.000 0.953 77 L HN 0.335 nan 8.230 nan 0.000 0.452 78 A N -0.493 122.317 122.820 -0.016 0.000 2.168 78 A HA -0.083 4.049 4.320 -0.312 0.000 0.215 78 A C 1.001 178.624 177.584 0.064 0.000 1.152 78 A CA 0.501 52.572 52.037 0.057 0.000 0.716 78 A CB -0.374 18.668 19.000 0.069 0.000 0.794 78 A HN 0.401 nan 8.150 nan 0.000 0.465 79 N N -0.171 118.547 118.700 0.030 0.000 2.417 79 N HA 0.160 4.713 4.740 -0.312 0.000 0.274 79 N C 0.435 175.949 175.510 0.007 0.000 0.987 79 N CA -0.211 52.892 53.050 0.088 0.000 0.912 79 N CB 1.361 40.023 38.487 0.292 0.000 1.177 79 N HN 0.360 nan 8.380 nan 0.000 0.490 80 Q N 1.700 121.532 119.800 0.053 0.000 2.096 80 Q HA -0.129 4.024 4.340 -0.312 0.000 0.204 80 Q C 1.103 177.117 176.000 0.024 0.000 0.982 80 Q CA 2.102 57.928 55.803 0.038 0.000 0.850 80 Q CB 0.207 28.980 28.738 0.058 0.000 0.901 80 Q HN 0.685 nan 8.270 nan 0.000 0.422 81 T N -0.639 113.965 114.554 0.084 0.000 2.777 81 T HA -0.112 4.051 4.350 -0.312 0.000 0.266 81 T C 1.563 176.235 174.700 -0.047 0.000 1.040 81 T CA 1.056 63.230 62.100 0.123 0.000 1.141 81 T CB -0.646 68.389 68.868 0.278 0.000 0.868 81 T HN 0.592 nan 8.240 nan 0.000 0.444 82 G N 1.141 109.721 108.800 -0.367 0.000 2.476 82 G HA2 -0.281 3.492 3.960 -0.312 0.000 0.218 82 G HA3 -0.281 3.492 3.960 -0.312 0.000 0.218 82 G C 1.490 176.025 174.900 -0.609 0.000 1.164 82 G CA 0.833 45.176 45.100 -1.261 0.000 0.768 82 G HN 0.481 nan 8.290 nan 0.000 0.560 83 Q N 0.047 119.660 119.800 -0.312 0.000 2.061 83 Q HA -0.134 4.018 4.340 -0.312 0.000 0.204 83 Q C 2.615 178.562 176.000 -0.088 0.000 0.984 83 Q CA 1.408 57.124 55.803 -0.145 0.000 0.846 83 Q CB -0.153 28.557 28.738 -0.047 0.000 0.902 83 Q HN 0.381 nan 8.270 nan 0.000 0.421 84 N N -0.197 118.468 118.700 -0.058 0.000 2.106 84 N HA -0.113 4.440 4.740 -0.312 0.000 0.188 84 N C 1.875 177.398 175.510 0.021 0.000 1.029 84 N CA 1.072 54.120 53.050 -0.004 0.000 0.848 84 N CB -0.346 38.162 38.487 0.034 0.000 1.007 84 N HN 0.045 nan 8.380 nan 0.000 0.423 85 V N 1.081 121.023 119.914 0.047 0.000 2.307 85 V HA -0.180 3.753 4.120 -0.312 0.000 0.245 85 V C 2.055 178.245 176.094 0.160 0.000 1.045 85 V CA 1.211 63.623 62.300 0.186 0.000 1.024 85 V CB -0.640 31.406 31.823 0.371 0.000 0.651 85 V HN 0.133 nan 8.190 nan 0.000 0.449 86 F N 2.181 121.903 119.950 -0.380 0.000 2.134 86 F HA -0.017 4.329 4.527 -0.302 0.000 0.299 86 F C 2.225 177.859 175.800 -0.277 0.000 1.097 86 F CA 1.312 58.859 58.000 -0.755 0.000 1.264 86 F CB -1.129 37.298 39.000 -0.954 0.000 1.001 86 F HN 0.148 nan 8.300 nan 0.000 0.479 87 G N -0.576 108.085 108.800 -0.232 0.000 2.505 87 G HA2 -0.313 3.460 3.960 -0.312 0.000 0.220 87 G HA3 -0.313 3.460 3.960 -0.312 0.000 0.220 87 G C 1.845 176.652 174.900 -0.155 0.000 1.145 87 G CA 1.258 46.218 45.100 -0.233 0.000 0.761 87 G HN 0.449 nan 8.290 nan 0.000 0.571 88 S N 0.269 115.946 115.700 -0.038 0.000 2.368 88 S HA -0.086 4.197 4.470 -0.312 0.000 0.225 88 S C 1.889 176.500 174.600 0.018 0.000 1.030 88 S CA 1.126 59.331 58.200 0.008 0.000 0.999 88 S CB -0.381 62.869 63.200 0.083 0.000 0.844 88 S HN 0.431 nan 8.310 nan 0.000 0.459 89 F N 2.551 122.476 119.950 -0.041 0.000 2.095 89 F HA -0.078 4.273 4.527 -0.295 0.000 0.298 89 F C 1.796 177.501 175.800 -0.159 0.000 1.104 89 F CA 1.259 59.261 58.000 0.003 0.000 1.232 89 F CB -0.408 38.740 39.000 0.247 0.000 0.987 89 F HN 0.086 nan 8.300 nan 0.000 0.475 90 L N 0.029 121.037 121.223 -0.357 0.000 2.056 90 L HA -0.220 3.933 4.340 -0.312 0.000 0.207 90 L C 2.478 179.106 176.870 -0.404 0.000 1.078 90 L CA 1.518 56.072 54.840 -0.476 0.000 0.749 90 L CB -0.795 40.952 42.059 -0.520 0.000 0.901 90 L HN 0.087 nan 8.230 nan 0.000 0.433 91 K N 0.302 120.513 120.400 -0.315 0.000 2.044 91 K HA -0.215 3.918 4.320 -0.312 0.000 0.210 91 K C 2.281 178.584 176.600 -0.495 0.000 1.049 91 K CA 2.007 58.111 56.287 -0.304 0.000 0.927 91 K CB -0.324 32.065 32.500 -0.185 0.000 0.713 91 K HN 0.375 nan 8.250 nan 0.000 0.443 92 S N 0.933 116.364 115.700 -0.449 0.000 2.469 92 S HA -0.139 4.144 4.470 -0.312 0.000 0.238 92 S C 1.215 175.389 174.600 -0.711 0.000 0.998 92 S CA 1.076 58.972 58.200 -0.507 0.000 0.957 92 S CB -0.164 62.857 63.200 -0.299 0.000 0.764 92 S HN 0.309 nan 8.310 nan 0.000 0.514 93 E N 0.278 120.061 120.200 -0.696 0.000 2.501 93 E HA 0.250 4.413 4.350 -0.312 0.000 0.200 93 E C -0.724 175.712 176.600 -0.274 0.000 1.016 93 E CA -0.484 55.626 56.400 -0.484 0.000 0.921 93 E CB -0.203 29.248 29.700 -0.415 0.000 1.034 93 E HN 0.595 nan 8.360 nan 0.000 0.468 94 F N 1.523 121.389 119.950 -0.139 0.000 3.004 94 F HA -0.247 4.265 4.527 -0.025 0.000 0.264 94 F C 0.885 176.629 175.800 -0.092 0.000 0.979 94 F CA 0.867 58.809 58.000 -0.097 0.000 0.896 94 F CB -2.382 36.576 39.000 -0.071 0.000 0.813 94 F HN 0.103 nan 8.300 nan 0.000 0.804 95 S N -1.559 114.108 115.700 -0.056 0.000 3.009 95 S HA 0.115 4.398 4.470 -0.312 0.000 0.254 95 S C 1.337 175.880 174.600 -0.094 0.000 1.004 95 S CA 0.018 58.187 58.200 -0.052 0.000 1.119 95 S CB 0.285 63.444 63.200 -0.068 0.000 1.075 95 S HN 0.490 nan 8.310 nan 0.000 0.618 96 E N 2.894 123.035 120.200 -0.099 0.000 2.347 96 E HA -0.206 3.957 4.350 -0.312 0.000 0.196 96 E C 1.574 178.173 176.600 -0.002 0.000 1.008 96 E CA 1.192 57.529 56.400 -0.106 0.000 0.852 96 E CB -0.474 29.161 29.700 -0.107 0.000 0.783 96 E HN 0.825 nan 8.360 nan 0.000 0.505 97 E N 1.727 121.970 120.200 0.073 0.000 2.219 97 E HA -0.245 3.918 4.350 -0.312 0.000 0.198 97 E C 1.186 177.856 176.600 0.117 0.000 0.998 97 E CA 1.188 57.704 56.400 0.193 0.000 0.818 97 E CB -0.504 29.333 29.700 0.227 0.000 0.741 97 E HN 0.213 nan 8.360 nan 0.000 0.477 98 N N 1.211 119.941 118.700 0.051 0.000 2.106 98 N HA -0.076 4.477 4.740 -0.312 0.000 0.188 98 N C 2.135 177.697 175.510 0.086 0.000 1.029 98 N CA 1.215 54.308 53.050 0.070 0.000 0.848 98 N CB -0.375 38.129 38.487 0.028 0.000 1.007 98 N HN 0.301 nan 8.380 nan 0.000 0.423 99 I N 1.415 121.982 120.570 -0.005 0.000 2.353 99 I HA -0.175 3.808 4.170 -0.312 0.000 0.248 99 I C 1.739 177.891 176.117 0.060 0.000 1.119 99 I CA 1.099 62.409 61.300 0.018 0.000 1.417 99 I CB 0.063 37.993 38.000 -0.116 0.000 1.078 99 I HN 0.128 nan 8.210 nan 0.000 0.421 100 E N 0.300 120.513 120.200 0.021 0.000 2.051 100 E HA -0.286 3.876 4.350 -0.312 0.000 0.192 100 E C 2.023 178.476 176.600 -0.244 0.000 0.991 100 E CA 1.659 58.069 56.400 0.016 0.000 0.799 100 E CB -0.281 29.537 29.700 0.197 0.000 0.748 100 E HN 0.500 nan 8.360 nan 0.000 0.449 101 F N 0.295 119.817 119.950 -0.715 0.000 2.095 101 F HA -0.214 4.126 4.527 -0.312 0.000 0.298 101 F C 2.046 177.588 175.800 -0.430 0.000 1.104 101 F CA 1.613 58.971 58.000 -1.070 0.000 1.232 101 F CB -0.506 37.951 39.000 -0.906 0.000 0.987 101 F HN 0.091 nan 8.300 nan 0.000 0.475 102 W N 1.071 122.088 121.300 -0.471 0.000 2.335 102 W HA -0.220 4.251 4.660 -0.315 0.000 0.311 102 W C 2.096 178.407 176.519 -0.347 0.000 1.213 102 W CA 2.474 59.582 57.345 -0.395 0.000 1.274 102 W CB -0.529 28.868 29.460 -0.104 0.000 1.148 102 W HN 0.059 nan 8.180 nan 0.000 0.498 103 L N 0.222 121.435 121.223 -0.017 0.000 2.141 103 L HA -0.170 3.983 4.340 -0.312 0.000 0.209 103 L C 2.670 179.395 176.870 -0.243 0.000 1.094 103 L CA 1.219 56.005 54.840 -0.090 0.000 0.763 103 L CB -1.260 40.846 42.059 0.079 0.000 0.908 103 L HN 0.097 nan 8.230 nan 0.000 0.437 104 A N -0.817 121.823 122.820 -0.300 0.000 1.902 104 A HA -0.216 3.917 4.320 -0.312 0.000 0.217 104 A C 2.397 179.777 177.584 -0.341 0.000 1.181 104 A CA 1.776 53.651 52.037 -0.271 0.000 0.623 104 A CB -1.081 17.760 19.000 -0.264 0.000 0.818 104 A HN 0.525 nan 8.150 nan 0.000 0.443 105 C N -0.561 118.376 119.300 -0.605 0.000 2.446 105 C HA -0.056 4.217 4.460 -0.312 0.000 0.277 105 C C 2.685 177.474 174.990 -0.334 0.000 1.275 105 C CA 0.978 59.695 59.018 -0.502 0.000 1.727 105 C CB -1.026 26.273 27.740 -0.736 0.000 2.010 105 C HN 0.589 nan 8.230 nan 0.000 0.486 106 E N 1.320 121.208 120.200 -0.519 0.000 2.058 106 E HA -0.182 3.981 4.350 -0.312 0.000 0.194 106 E C 1.641 178.107 176.600 -0.223 0.000 0.997 106 E CA 1.430 57.566 56.400 -0.440 0.000 0.801 106 E CB -0.601 28.745 29.700 -0.589 0.000 0.746 106 E HN 0.625 nan 8.360 nan 0.000 0.450 107 D N -0.004 120.295 120.400 -0.168 0.000 2.097 107 D HA -0.167 4.285 4.640 -0.312 0.000 0.195 107 D C 1.906 178.185 176.300 -0.036 0.000 0.989 107 D CA 0.818 54.769 54.000 -0.082 0.000 0.827 107 D CB -0.584 40.188 40.800 -0.048 0.000 0.966 107 D HN 0.225 nan 8.370 nan 0.000 0.456 108 Y N 1.911 122.141 120.300 -0.115 0.000 2.151 108 Y HA -0.247 4.117 4.550 -0.310 0.000 0.284 108 Y C 2.149 178.032 175.900 -0.027 0.000 1.166 108 Y CA 1.723 59.799 58.100 -0.040 0.000 1.163 108 Y CB -0.070 38.392 38.460 0.003 0.000 0.974 108 Y HN -0.167 nan 8.280 nan 0.000 0.511 109 K N 0.153 120.487 120.400 -0.110 0.000 2.103 109 K HA -0.199 3.934 4.320 -0.312 0.000 0.207 109 K C 1.527 178.007 176.600 -0.200 0.000 1.048 109 K CA 1.962 58.147 56.287 -0.171 0.000 0.930 109 K CB -0.119 32.319 32.500 -0.104 0.000 0.716 109 K HN 0.336 nan 8.250 nan 0.000 0.444 110 K N 0.085 120.389 120.400 -0.160 0.000 2.417 110 K HA 0.060 4.193 4.320 -0.312 0.000 0.196 110 K C -0.147 176.375 176.600 -0.129 0.000 1.023 110 K CA 0.085 56.297 56.287 -0.126 0.000 1.122 110 K CB 0.841 33.285 32.500 -0.093 0.000 0.850 110 K HN -0.027 nan 8.250 nan 0.000 0.521 111 T N 2.039 116.484 114.554 -0.181 0.000 2.856 111 T HA 0.089 4.252 4.350 -0.312 0.000 0.292 111 T C -0.129 174.486 174.700 -0.142 0.000 0.980 111 T CA -0.477 61.535 62.100 -0.147 0.000 1.091 111 T CB 0.938 69.715 68.868 -0.152 0.000 0.936 111 T HN 0.133 nan 8.240 nan 0.000 0.503 112 E N 1.655 121.803 120.200 -0.086 0.000 2.760 112 E HA -0.072 4.091 4.350 -0.312 0.000 0.268 112 E C 1.070 177.626 176.600 -0.074 0.000 0.935 112 E CA -0.009 56.351 56.400 -0.067 0.000 0.960 112 E CB 0.342 30.018 29.700 -0.040 0.000 0.931 112 E HN 0.699 nan 8.360 nan 0.000 0.483 113 S N 2.755 118.415 115.700 -0.067 0.000 2.419 113 S HA -0.184 4.098 4.470 -0.312 0.000 0.233 113 S C 1.047 175.627 174.600 -0.032 0.000 1.016 113 S CA 0.931 59.094 58.200 -0.062 0.000 0.974 113 S CB -0.012 63.157 63.200 -0.052 0.000 0.786 113 S HN 0.494 nan 8.310 nan 0.000 0.492 114 D N 1.978 122.365 120.400 -0.022 0.000 2.182 114 D HA -0.011 4.442 4.640 -0.312 0.000 0.201 114 D C 1.530 177.834 176.300 0.006 0.000 0.986 114 D CA 0.879 54.874 54.000 -0.007 0.000 0.847 114 D CB -0.248 40.548 40.800 -0.007 0.000 0.942 114 D HN 0.416 nan 8.370 nan 0.000 0.467 115 L N 0.095 121.321 121.223 0.004 0.000 2.607 115 L HA 0.158 4.311 4.340 -0.312 0.000 0.228 115 L C 2.043 178.955 176.870 0.070 0.000 1.123 115 L CA -0.088 54.770 54.840 0.030 0.000 0.890 115 L CB 0.063 42.135 42.059 0.022 0.000 1.103 115 L HN -0.020 nan 8.230 nan 0.000 0.468 116 L N 0.463 121.718 121.223 0.053 0.000 2.046 116 L HA -0.115 4.037 4.340 -0.312 0.000 0.208 116 L C -0.138 176.877 176.870 0.242 0.000 1.077 116 L CA 1.393 56.325 54.840 0.154 0.000 0.747 116 L CB -1.751 40.330 42.059 0.037 0.000 0.896 116 L HN 0.236 nan 8.230 nan 0.000 0.432 117 P HA -0.165 nan 4.420 nan 0.000 0.215 117 P C 1.928 179.298 177.300 0.117 0.000 1.153 117 P CA 1.317 64.479 63.100 0.104 0.000 0.853 117 P CB -0.090 31.642 31.700 0.053 0.000 0.788 118 C N -0.201 119.163 119.300 0.108 0.000 2.436 118 C HA -0.077 4.196 4.460 -0.312 0.000 0.277 118 C C 2.588 177.663 174.990 0.142 0.000 1.241 118 C CA 1.035 60.113 59.018 0.101 0.000 1.721 118 C CB -1.548 26.237 27.740 0.074 0.000 2.043 118 C HN 0.098 nan 8.230 nan 0.000 0.472 119 K N 0.836 121.355 120.400 0.198 0.000 2.032 119 K HA -0.088 4.045 4.320 -0.312 0.000 0.209 119 K C 2.225 178.980 176.600 0.258 0.000 1.048 119 K CA 1.739 58.178 56.287 0.253 0.000 0.927 119 K CB -0.948 31.776 32.500 0.374 0.000 0.712 119 K HN 0.589 nan 8.250 nan 0.000 0.441 120 A N 1.364 124.373 122.820 0.316 0.000 1.908 120 A HA -0.217 3.916 4.320 -0.312 0.000 0.218 120 A C 2.094 179.852 177.584 0.289 0.000 1.181 120 A CA 1.864 54.066 52.037 0.275 0.000 0.627 120 A CB -0.468 18.623 19.000 0.152 0.000 0.818 120 A HN 0.422 nan 8.150 nan 0.000 0.445 121 E N -0.841 119.472 120.200 0.188 0.000 2.077 121 E HA -0.222 3.941 4.350 -0.312 0.000 0.193 121 E C 2.113 178.820 176.600 0.178 0.000 0.989 121 E CA 1.259 57.759 56.400 0.167 0.000 0.800 121 E CB -0.137 29.619 29.700 0.093 0.000 0.746 121 E HN 0.815 nan 8.360 nan 0.000 0.452 122 E N 0.782 121.063 120.200 0.135 0.000 2.038 122 E HA -0.218 3.945 4.350 -0.312 0.000 0.195 122 E C 2.098 178.757 176.600 0.099 0.000 1.000 122 E CA 1.094 57.548 56.400 0.090 0.000 0.803 122 E CB -0.066 29.682 29.700 0.080 0.000 0.750 122 E HN 0.210 nan 8.360 nan 0.000 0.448 123 I N 0.188 120.842 120.570 0.139 0.000 2.179 123 I HA -0.280 3.703 4.170 -0.312 0.000 0.242 123 I C 2.411 178.673 176.117 0.242 0.000 1.088 123 I CA 1.393 62.786 61.300 0.156 0.000 1.357 123 I CB -0.403 37.433 38.000 -0.272 0.000 1.051 123 I HN 0.269 nan 8.210 nan 0.000 0.409 124 Y N 2.001 122.417 120.300 0.194 0.000 2.114 124 Y HA -0.356 4.010 4.550 -0.306 0.000 0.284 124 Y C 2.756 178.729 175.900 0.123 0.000 1.143 124 Y CA 2.824 61.060 58.100 0.226 0.000 1.135 124 Y CB -0.461 38.136 38.460 0.228 0.000 0.980 124 Y HN 0.033 nan 8.280 nan 0.000 0.499 125 K N 0.453 120.888 120.400 0.058 0.000 2.147 125 K HA 0.027 4.160 4.320 -0.312 0.000 0.205 125 K C 2.132 178.629 176.600 -0.172 0.000 1.049 125 K CA 1.486 57.708 56.287 -0.109 0.000 0.936 125 K CB -1.542 30.927 32.500 -0.050 0.000 0.722 125 K HN 0.639 nan 8.250 nan 0.000 0.446 126 A N -1.031 121.663 122.820 -0.210 0.000 1.970 126 A HA 0.369 4.501 4.320 -0.312 0.000 0.216 126 A C 1.984 179.153 177.584 -0.691 0.000 1.170 126 A CA 1.426 53.170 52.037 -0.488 0.000 0.645 126 A CB -0.126 18.468 19.000 -0.678 0.000 0.816 126 A HN 0.482 nan 8.150 nan 0.000 0.447 127 F N -2.704 117.187 119.950 -0.099 0.000 2.699 127 F HA 0.184 4.522 4.527 -0.316 0.000 0.295 127 F C 1.924 177.567 175.800 -0.263 0.000 1.052 127 F CA 0.357 58.259 58.000 -0.162 0.000 1.239 127 F CB 0.442 39.351 39.000 -0.151 0.000 1.018 127 F HN -0.039 nan 8.300 nan 0.000 0.627 128 V N -1.191 118.650 119.914 -0.121 0.000 2.581 128 V HA -0.015 3.918 4.120 -0.312 0.000 0.240 128 V C 0.517 176.404 176.094 -0.344 0.000 1.054 128 V CA 0.459 62.633 62.300 -0.209 0.000 1.076 128 V CB -0.587 31.224 31.823 -0.020 0.000 0.748 128 V HN 0.173 nan 8.190 nan 0.000 0.474 129 H N 0.267 118.893 119.070 -0.740 0.000 3.038 129 H HA 0.005 4.373 4.556 -0.314 0.000 0.338 129 H C 1.566 176.734 175.328 -0.267 0.000 1.041 129 H CA 0.831 56.498 56.048 -0.635 0.000 1.394 129 H CB 0.950 30.337 29.762 -0.625 0.000 1.357 129 H HN 0.087 nan 8.280 nan 0.000 0.600 130 S N 2.812 118.140 115.700 -0.619 0.000 2.469 130 S HA -0.121 4.162 4.470 -0.312 0.000 0.238 130 S C 1.378 175.866 174.600 -0.186 0.000 0.998 130 S CA 1.405 59.410 58.200 -0.326 0.000 0.957 130 S CB -0.248 62.787 63.200 -0.276 0.000 0.764 130 S HN 0.860 nan 8.310 nan 0.000 0.514 131 D N 0.094 120.432 120.400 -0.104 0.000 2.501 131 D HA 0.683 5.136 4.640 -0.312 0.000 0.226 131 D C 0.270 176.587 176.300 0.029 0.000 1.198 131 D CA 0.299 54.315 54.000 0.026 0.000 0.830 131 D CB 0.020 40.887 40.800 0.112 0.000 1.014 131 D HN 0.488 nan 8.370 nan 0.000 0.496 132 A N -0.342 122.467 122.820 -0.019 0.000 2.425 132 A HA 0.652 4.785 4.320 -0.312 0.000 0.249 132 A C 2.038 179.572 177.584 -0.084 0.000 1.084 132 A CA 0.504 52.495 52.037 -0.078 0.000 0.781 132 A CB 0.625 19.546 19.000 -0.132 0.000 1.019 132 A HN 0.913 nan 8.150 nan 0.000 0.490 133 A N 1.690 124.448 122.820 -0.103 0.000 2.014 133 A HA 0.042 4.175 4.320 -0.312 0.000 0.218 133 A C 1.542 179.081 177.584 -0.074 0.000 1.163 133 A CA 1.460 53.449 52.037 -0.081 0.000 0.652 133 A CB -0.046 18.903 19.000 -0.084 0.000 0.808 133 A HN 0.607 nan 8.150 nan 0.000 0.449 134 K N 0.334 120.666 120.400 -0.113 0.000 2.981 134 K HA 0.258 4.391 4.320 -0.312 0.000 0.213 134 K C 0.060 176.669 176.600 0.015 0.000 1.154 134 K CA -0.378 55.878 56.287 -0.051 0.000 1.111 134 K CB 0.059 32.479 32.500 -0.133 0.000 0.975 134 K HN 0.728 nan 8.250 nan 0.000 0.462 135 Q N 1.590 121.375 119.800 -0.026 0.000 2.274 135 Q HA 0.132 4.285 4.340 -0.312 0.000 0.280 135 Q C 0.178 176.164 176.000 -0.023 0.000 1.047 135 Q CA -0.011 55.767 55.803 -0.040 0.000 0.907 135 Q CB 0.304 29.003 28.738 -0.064 0.000 1.171 135 Q HN 0.641 nan 8.270 nan 0.000 0.381 136 I N 0.998 121.526 120.570 -0.071 0.000 2.581 136 I HA 0.244 4.226 4.170 -0.312 0.000 0.288 136 I C 0.035 176.098 176.117 -0.090 0.000 1.047 136 I CA -0.661 60.569 61.300 -0.117 0.000 1.374 136 I CB 0.816 38.611 38.000 -0.342 0.000 1.423 136 I HN 0.483 nan 8.210 nan 0.000 0.549 137 N N 6.776 125.446 118.700 -0.049 0.000 2.968 137 N HA 0.340 4.893 4.740 -0.312 0.000 0.271 137 N C -0.673 174.832 175.510 -0.008 0.000 1.174 137 N CA -0.492 52.547 53.050 -0.017 0.000 1.096 137 N CB -0.224 38.265 38.487 0.004 0.000 1.403 137 N HN 0.691 nan 8.380 nan 0.000 0.522 138 I N -1.494 119.065 120.570 -0.019 0.000 2.863 138 I HA 0.561 4.544 4.170 -0.312 0.000 0.311 138 I C 0.131 176.268 176.117 0.033 0.000 1.026 138 I CA -1.153 60.152 61.300 0.009 0.000 1.077 138 I CB 1.467 39.464 38.000 -0.006 0.000 1.262 138 I HN 0.164 nan 8.210 nan 0.000 0.461 139 D N 2.659 123.092 120.400 0.056 0.000 2.360 139 D HA -0.029 4.423 4.640 -0.312 0.000 0.242 139 D C 0.653 177.021 176.300 0.113 0.000 1.184 139 D CA -0.356 53.700 54.000 0.092 0.000 0.930 139 D CB 1.526 42.383 40.800 0.094 0.000 1.161 139 D HN 0.755 nan 8.370 nan 0.000 0.447 140 F N 1.091 121.046 119.950 0.009 0.000 2.161 140 F HA -0.174 4.165 4.527 -0.314 0.000 0.300 140 F C 2.444 178.256 175.800 0.020 0.000 1.089 140 F CA 1.426 59.432 58.000 0.009 0.000 1.282 140 F CB 0.098 39.100 39.000 0.003 0.000 1.010 140 F HN 0.228 nan 8.300 nan 0.000 0.485 141 R N -0.616 119.931 120.500 0.079 0.000 2.062 141 R HA -0.081 4.072 4.340 -0.312 0.000 0.229 141 R C 2.113 178.370 176.300 -0.072 0.000 1.128 141 R CA 1.788 57.875 56.100 -0.022 0.000 0.960 141 R CB -1.171 29.178 30.300 0.083 0.000 0.855 141 R HN 0.246 nan 8.270 nan 0.000 0.432 142 T N 1.187 115.733 114.554 -0.012 0.000 2.720 142 T HA -0.188 3.975 4.350 -0.312 0.000 0.268 142 T C 1.817 176.503 174.700 -0.022 0.000 1.037 142 T CA 1.447 63.547 62.100 0.001 0.000 1.144 142 T CB -0.183 68.710 68.868 0.041 0.000 0.864 142 T HN 0.304 nan 8.240 nan 0.000 0.444 143 R N 0.992 121.454 120.500 -0.063 0.000 2.073 143 R HA -0.111 4.041 4.340 -0.312 0.000 0.234 143 R C 2.505 178.750 176.300 -0.091 0.000 1.134 143 R CA 1.831 57.897 56.100 -0.057 0.000 0.952 143 R CB -0.231 30.013 30.300 -0.094 0.000 0.850 143 R HN 0.541 nan 8.270 nan 0.000 0.433 144 E N 0.129 120.164 120.200 -0.275 0.000 2.110 144 E HA -0.180 3.983 4.350 -0.312 0.000 0.193 144 E C 1.731 178.246 176.600 -0.141 0.000 0.988 144 E CA 1.650 57.884 56.400 -0.277 0.000 0.804 144 E CB -0.051 29.339 29.700 -0.517 0.000 0.745 144 E HN 0.444 nan 8.360 nan 0.000 0.458 145 S N -0.768 114.866 115.700 -0.109 0.000 2.425 145 S HA -0.052 4.231 4.470 -0.312 0.000 0.225 145 S C 1.990 176.549 174.600 -0.069 0.000 1.024 145 S CA 1.178 59.334 58.200 -0.073 0.000 0.951 145 S CB -0.257 62.914 63.200 -0.049 0.000 0.796 145 S HN 0.219 nan 8.310 nan 0.000 0.498 146 T N 2.596 117.127 114.554 -0.039 0.000 2.777 146 T HA 0.111 4.274 4.350 -0.312 0.000 0.266 146 T C 2.186 176.827 174.700 -0.098 0.000 1.040 146 T CA 1.352 63.430 62.100 -0.037 0.000 1.141 146 T CB -0.807 68.125 68.868 0.106 0.000 0.868 146 T HN 0.629 nan 8.240 nan 0.000 0.444 147 A N 1.671 124.454 122.820 -0.062 0.000 1.940 147 A HA -0.138 3.995 4.320 -0.312 0.000 0.219 147 A C 2.246 179.673 177.584 -0.261 0.000 1.176 147 A CA 1.575 53.468 52.037 -0.239 0.000 0.631 147 A CB -0.419 18.550 19.000 -0.052 0.000 0.814 147 A HN 0.457 nan 8.150 nan 0.000 0.446 148 K N -0.312 119.992 120.400 -0.160 0.000 2.097 148 K HA -0.082 4.050 4.320 -0.312 0.000 0.205 148 K C 1.826 178.340 176.600 -0.144 0.000 1.050 148 K CA 1.494 57.703 56.287 -0.131 0.000 0.938 148 K CB -0.107 32.338 32.500 -0.091 0.000 0.718 148 K HN 0.421 nan 8.250 nan 0.000 0.442 149 K N 0.448 120.748 120.400 -0.167 0.000 2.365 149 K HA 0.017 4.150 4.320 -0.312 0.000 0.199 149 K C 1.640 178.118 176.600 -0.202 0.000 1.045 149 K CA 0.426 56.608 56.287 -0.174 0.000 0.962 149 K CB 0.151 32.529 32.500 -0.204 0.000 0.759 149 K HN 0.035 nan 8.250 nan 0.000 0.469 150 I N 1.861 122.279 120.570 -0.253 0.000 2.493 150 I HA -0.206 3.777 4.170 -0.312 0.000 0.254 150 I C 2.493 178.523 176.117 -0.145 0.000 1.160 150 I CA 1.498 62.654 61.300 -0.240 0.000 1.445 150 I CB -1.152 36.624 38.000 -0.374 0.000 1.086 150 I HN 0.162 nan 8.210 nan 0.000 0.433 151 K N 0.872 121.191 120.400 -0.135 0.000 2.459 151 K HA 0.494 4.626 4.320 -0.312 0.000 0.193 151 K C 1.058 177.624 176.600 -0.058 0.000 1.030 151 K CA 0.951 57.185 56.287 -0.087 0.000 1.026 151 K CB -0.305 32.145 32.500 -0.083 0.000 0.809 151 K HN 0.418 nan 8.250 nan 0.000 0.504 152 A N 1.680 124.464 122.820 -0.061 0.000 3.330 152 A HA 0.456 4.589 4.320 -0.312 0.000 0.256 152 A C -3.165 174.397 177.584 -0.037 0.000 1.185 152 A CA -0.832 51.182 52.037 -0.038 0.000 0.940 152 A CB 0.489 19.467 19.000 -0.036 0.000 1.397 152 A HN 0.200 nan 8.150 nan 0.000 0.678 153 P HA 0.545 nan 4.420 nan 0.000 0.286 153 P C 0.141 177.465 177.300 0.040 0.000 1.261 153 P CA 0.181 63.278 63.100 -0.006 0.000 0.821 153 P CB 1.654 33.373 31.700 0.031 0.000 1.013 154 T N -1.474 113.102 114.554 0.036 0.000 2.938 154 T HA 0.465 4.628 4.350 -0.312 0.000 0.285 154 T C -2.007 172.732 174.700 0.065 0.000 1.028 154 T CA -2.170 59.944 62.100 0.022 0.000 1.005 154 T CB 0.778 69.641 68.868 -0.008 0.000 1.157 154 T HN 0.023 nan 8.240 nan 0.000 0.550 155 P HA -0.017 nan 4.420 nan 0.000 0.221 155 P C 1.200 178.556 177.300 0.093 0.000 1.145 155 P CA 1.157 64.207 63.100 -0.084 0.000 0.795 155 P CB -0.204 31.424 31.700 -0.120 0.000 0.775 156 T N -5.884 108.714 114.554 0.074 0.000 3.105 156 T HA 0.040 4.202 4.350 -0.312 0.000 0.253 156 T C 1.641 176.363 174.700 0.037 0.000 1.047 156 T CA -0.125 62.012 62.100 0.062 0.000 0.944 156 T CB -1.563 67.313 68.868 0.014 0.000 1.016 156 T HN 0.090 nan 8.240 nan 0.000 0.544 157 C N 1.255 120.561 119.300 0.010 0.000 2.369 157 C HA -0.174 4.099 4.460 -0.312 0.000 0.273 157 C C 1.667 176.426 174.990 -0.386 0.000 1.172 157 C CA 0.888 59.744 59.018 -0.269 0.000 1.791 157 C CB -1.649 25.791 27.740 -0.501 0.000 2.086 157 C HN 0.656 nan 8.230 nan 0.000 0.459 158 F N 0.538 120.502 119.950 0.023 0.000 2.727 158 F HA 0.211 4.553 4.527 -0.309 0.000 0.302 158 F C 1.732 177.562 175.800 0.050 0.000 1.097 158 F CA 0.399 58.419 58.000 0.032 0.000 1.330 158 F CB -0.524 38.437 39.000 -0.065 0.000 1.084 158 F HN 0.160 nan 8.300 nan 0.000 0.578 159 D N 0.860 121.347 120.400 0.145 0.000 2.123 159 D HA -0.184 4.269 4.640 -0.312 0.000 0.196 159 D C 2.056 178.425 176.300 0.115 0.000 0.992 159 D CA 1.449 55.505 54.000 0.093 0.000 0.833 159 D CB -0.051 40.778 40.800 0.047 0.000 0.954 159 D HN 0.356 nan 8.370 nan 0.000 0.455 160 E N 0.081 120.348 120.200 0.112 0.000 2.047 160 E HA -0.110 4.052 4.350 -0.312 0.000 0.191 160 E C 2.104 178.805 176.600 0.167 0.000 0.987 160 E CA 0.939 57.406 56.400 0.112 0.000 0.799 160 E CB -0.063 29.683 29.700 0.076 0.000 0.752 160 E HN 0.198 nan 8.360 nan 0.000 0.449 161 A N 1.157 124.117 122.820 0.233 0.000 1.933 161 A HA -0.275 3.857 4.320 -0.312 0.000 0.218 161 A C 2.092 179.928 177.584 0.421 0.000 1.175 161 A CA 1.690 53.909 52.037 0.303 0.000 0.628 161 A CB -0.518 18.721 19.000 0.398 0.000 0.814 161 A HN 0.242 nan 8.150 nan 0.000 0.444 162 Q N -0.424 119.624 119.800 0.413 0.000 2.119 162 Q HA -0.188 3.965 4.340 -0.312 0.000 0.201 162 Q C 2.121 178.327 176.000 0.344 0.000 0.972 162 Q CA 1.810 57.823 55.803 0.351 0.000 0.847 162 Q CB -0.130 28.632 28.738 0.040 0.000 0.903 162 Q HN 0.690 nan 8.270 nan 0.000 0.433 163 K N -0.382 120.163 120.400 0.243 0.000 2.057 163 K HA -0.113 4.020 4.320 -0.312 0.000 0.206 163 K C 1.918 178.668 176.600 0.249 0.000 1.050 163 K CA 1.228 57.649 56.287 0.223 0.000 0.935 163 K CB 0.043 32.623 32.500 0.134 0.000 0.715 163 K HN 0.084 nan 8.250 nan 0.000 0.439 164 V N 1.738 121.779 119.914 0.212 0.000 2.255 164 V HA -0.293 3.640 4.120 -0.312 0.000 0.247 164 V C 2.329 178.537 176.094 0.190 0.000 1.051 164 V CA 1.556 63.960 62.300 0.173 0.000 1.018 164 V CB -0.398 31.505 31.823 0.133 0.000 0.641 164 V HN 0.359 nan 8.190 nan 0.000 0.445 165 I N -0.993 119.728 120.570 0.252 0.000 2.315 165 I HA -0.202 3.780 4.170 -0.312 0.000 0.248 165 I C 2.330 178.585 176.117 0.230 0.000 1.117 165 I CA 1.641 63.086 61.300 0.243 0.000 1.404 165 I CB -1.233 36.994 38.000 0.377 0.000 1.071 165 I HN 0.421 nan 8.210 nan 0.000 0.419 166 Y N 2.245 122.652 120.300 0.178 0.000 2.145 166 Y HA -0.288 4.075 4.550 -0.311 0.000 0.286 166 Y C 2.715 178.625 175.900 0.017 0.000 1.145 166 Y CA 2.416 60.548 58.100 0.053 0.000 1.148 166 Y CB -0.425 38.113 38.460 0.131 0.000 0.981 166 Y HN 0.097 nan 8.280 nan 0.000 0.507 167 T N 1.493 116.153 114.554 0.177 0.000 2.746 167 T HA -0.203 3.960 4.350 -0.312 0.000 0.267 167 T C 2.042 176.752 174.700 0.018 0.000 1.039 167 T CA 1.642 63.794 62.100 0.086 0.000 1.142 167 T CB -0.535 68.416 68.868 0.138 0.000 0.866 167 T HN 0.316 nan 8.240 nan 0.000 0.444 168 L N 0.212 121.461 121.223 0.044 0.000 2.012 168 L HA -0.127 4.026 4.340 -0.312 0.000 0.210 168 L C 2.725 179.607 176.870 0.021 0.000 1.073 168 L CA 1.566 56.429 54.840 0.039 0.000 0.748 168 L CB -0.489 41.603 42.059 0.055 0.000 0.891 168 L HN 0.361 nan 8.230 nan 0.000 0.431 169 M N -1.024 118.564 119.600 -0.020 0.000 2.132 169 M HA -0.235 4.058 4.480 -0.312 0.000 0.263 169 M C 2.150 178.430 176.300 -0.033 0.000 1.065 169 M CA 1.569 56.867 55.300 -0.002 0.000 1.122 169 M CB -0.445 32.121 32.600 -0.057 0.000 1.365 169 M HN 0.229 nan 8.290 nan 0.000 0.411 170 E N 0.487 120.560 120.200 -0.213 0.000 2.118 170 E HA -0.207 3.956 4.350 -0.312 0.000 0.195 170 E C 1.627 178.245 176.600 0.030 0.000 0.992 170 E CA 1.091 57.377 56.400 -0.191 0.000 0.804 170 E CB 0.277 29.787 29.700 -0.317 0.000 0.741 170 E HN 0.208 nan 8.360 nan 0.000 0.458 171 K N 0.097 120.512 120.400 0.025 0.000 2.314 171 K HA 0.020 4.152 4.320 -0.312 0.000 0.198 171 K C 1.064 177.702 176.600 0.062 0.000 1.045 171 K CA 0.791 57.107 56.287 0.048 0.000 0.988 171 K CB 0.149 32.673 32.500 0.040 0.000 0.783 171 K HN 0.173 nan 8.250 nan 0.000 0.484 172 D N -0.591 119.858 120.400 0.083 0.000 3.137 172 D HA -0.029 4.424 4.640 -0.312 0.000 0.236 172 D C 1.581 177.974 176.300 0.156 0.000 1.557 172 D CA 1.304 55.363 54.000 0.097 0.000 1.305 172 D CB -0.044 40.806 40.800 0.083 0.000 1.065 172 D HN -0.044 nan 8.370 nan 0.000 0.290 173 S N -0.629 115.201 115.700 0.217 0.000 2.387 173 S HA -0.130 4.153 4.470 -0.312 0.000 0.226 173 S C 2.182 177.062 174.600 0.467 0.000 1.026 173 S CA 0.895 59.322 58.200 0.377 0.000 0.972 173 S CB -0.912 62.498 63.200 0.350 0.000 0.814 173 S HN 0.441 nan 8.310 nan 0.000 0.477 174 Y N 4.322 124.735 120.300 0.188 0.000 2.114 174 Y HA 0.065 4.427 4.550 -0.314 0.000 0.284 174 Y C -1.108 174.763 175.900 -0.048 0.000 1.143 174 Y CA 1.061 59.130 58.100 -0.052 0.000 1.135 174 Y CB -1.543 36.743 38.460 -0.290 0.000 0.980 174 Y HN 0.219 nan 8.280 nan 0.000 0.499 175 P HA -0.179 nan 4.420 nan 0.000 0.216 175 P C 1.441 178.613 177.300 -0.213 0.000 1.150 175 P CA 2.062 64.969 63.100 -0.322 0.000 0.837 175 P CB -0.178 31.446 31.700 -0.127 0.000 0.786 176 R N -1.413 119.060 120.500 -0.044 0.000 2.115 176 R HA -0.107 4.046 4.340 -0.312 0.000 0.230 176 R C 2.162 178.352 176.300 -0.183 0.000 1.111 176 R CA 0.933 57.048 56.100 0.025 0.000 0.976 176 R CB -0.835 29.627 30.300 0.269 0.000 0.870 176 R HN 0.124 nan 8.270 nan 0.000 0.445 177 F N 1.486 121.078 119.950 -0.596 0.000 2.126 177 F HA -0.187 4.153 4.527 -0.313 0.000 0.299 177 F C 1.706 177.118 175.800 -0.646 0.000 1.096 177 F CA 1.441 58.779 58.000 -1.104 0.000 1.255 177 F CB -0.293 38.271 39.000 -0.727 0.000 0.997 177 F HN -0.040 nan 8.300 nan 0.000 0.479 178 L N 0.031 120.789 121.223 -0.775 0.000 2.275 178 L HA -0.164 3.989 4.340 -0.312 0.000 0.215 178 L C 1.878 178.537 176.870 -0.352 0.000 1.119 178 L CA 1.239 55.590 54.840 -0.815 0.000 0.790 178 L CB -0.600 41.037 42.059 -0.703 0.000 0.919 178 L HN 0.129 nan 8.230 nan 0.000 0.443 179 K N -0.243 119.993 120.400 -0.274 0.000 2.374 179 K HA 0.083 4.216 4.320 -0.312 0.000 0.196 179 K C 0.908 177.453 176.600 -0.092 0.000 1.023 179 K CA -0.069 56.141 56.287 -0.128 0.000 1.103 179 K CB 0.391 32.842 32.500 -0.083 0.000 0.848 179 K HN 0.256 nan 8.250 nan 0.000 0.528 180 S N 0.521 116.118 115.700 -0.171 0.000 2.603 180 S HA 0.072 4.355 4.470 -0.312 0.000 0.268 180 S C 0.576 175.164 174.600 -0.019 0.000 1.317 180 S CA -0.624 57.541 58.200 -0.057 0.000 1.012 180 S CB 1.240 64.374 63.200 -0.110 0.000 0.926 180 S HN -0.034 nan 8.310 nan 0.000 0.539 181 D N 0.902 121.328 120.400 0.044 0.000 2.104 181 D HA -0.122 4.331 4.640 -0.312 0.000 0.194 181 D C 1.605 177.925 176.300 0.033 0.000 0.994 181 D CA 1.335 55.354 54.000 0.032 0.000 0.830 181 D CB -0.331 40.503 40.800 0.056 0.000 0.959 181 D HN 0.645 nan 8.370 nan 0.000 0.452 182 I N -0.450 120.182 120.570 0.102 0.000 2.226 182 I HA -0.323 3.660 4.170 -0.312 0.000 0.245 182 I C 2.179 178.356 176.117 0.100 0.000 1.100 182 I CA 1.182 62.570 61.300 0.145 0.000 1.374 182 I CB -0.001 38.164 38.000 0.275 0.000 1.057 182 I HN -0.004 nan 8.210 nan 0.000 0.413 183 Y N 1.385 121.577 120.300 -0.180 0.000 2.109 183 Y HA -0.194 4.169 4.550 -0.313 0.000 0.285 183 Y C 2.198 177.982 175.900 -0.193 0.000 1.131 183 Y CA 1.806 59.713 58.100 -0.323 0.000 1.121 183 Y CB -0.483 37.411 38.460 -0.943 0.000 0.987 183 Y HN 0.062 nan 8.280 nan 0.000 0.495 184 L N 0.236 121.280 121.223 -0.299 0.000 2.093 184 L HA -0.234 3.919 4.340 -0.312 0.000 0.208 184 L C 2.054 178.775 176.870 -0.248 0.000 1.085 184 L CA 1.281 55.934 54.840 -0.311 0.000 0.755 184 L CB -0.682 41.298 42.059 -0.131 0.000 0.904 184 L HN 0.256 nan 8.230 nan 0.000 0.435 185 N N 0.132 118.740 118.700 -0.152 0.000 2.223 185 N HA -0.165 4.387 4.740 -0.312 0.000 0.185 185 N C 1.741 177.175 175.510 -0.126 0.000 1.016 185 N CA 1.000 53.987 53.050 -0.104 0.000 0.863 185 N CB -0.270 38.191 38.487 -0.043 0.000 0.983 185 N HN 0.155 nan 8.380 nan 0.000 0.429 186 L N 0.326 121.453 121.223 -0.160 0.000 2.141 186 L HA 0.030 4.183 4.340 -0.312 0.000 0.209 186 L C 1.866 178.596 176.870 -0.234 0.000 1.094 186 L CA 1.038 55.788 54.840 -0.150 0.000 0.763 186 L CB -0.572 41.429 42.059 -0.097 0.000 0.908 186 L HN 0.067 nan 8.230 nan 0.000 0.437 187 L N -0.650 120.356 121.223 -0.361 0.000 2.044 187 L HA -0.010 4.143 4.340 -0.312 0.000 0.205 187 L C 1.492 178.224 176.870 -0.230 0.000 1.075 187 L CA 1.098 55.717 54.840 -0.368 0.000 0.747 187 L CB -0.715 41.035 42.059 -0.516 0.000 0.903 187 L HN 0.328 nan 8.230 nan 0.000 0.435 188 N N 0.000 118.583 118.700 -0.196 0.000 1.763 188 N HA 0.000 4.553 4.740 -0.312 0.000 0.220 188 N CA 0.000 52.972 53.050 -0.130 0.000 0.885 188 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 188 N HN 0.000 nan 8.380 nan 0.000 0.667