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 1ir1_1_V DATA FIRST_RESID 2 DATA SEQUENCE KVWPTQNMKR YETLSYLPPL TTDQLARQVD YLLNNKWVPC LEFETDHGFV DATA SEQUENCE YREHHNSPGY YDGRYWTMWK LPMFGCTDPA QVLNELEECK KEYPNAFIRI DATA SEQUENCE IGFDSNRQVQ CVSFIAYKPA GY 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.666 176.600 0.110 0.000 0.988 2 K CA 0.000 56.336 56.287 0.082 0.000 0.838 2 K CB 0.000 32.562 32.500 0.103 0.000 1.064 3 V N 2.342 122.317 119.914 0.103 0.000 2.383 3 V HA 0.238 4.375 4.120 0.028 0.000 0.275 3 V C -0.028 176.178 176.094 0.186 0.000 1.036 3 V CA -0.679 61.696 62.300 0.125 0.000 0.889 3 V CB 0.924 32.789 31.823 0.071 0.000 0.985 3 V HN 0.698 nan 8.190 nan 0.000 0.459 4 W N 7.004 128.311 121.300 0.011 0.000 2.322 4 W HA 0.191 4.856 4.660 0.008 0.000 0.328 4 W C -2.110 174.413 176.519 0.008 0.000 1.395 4 W CA -1.332 56.023 57.345 0.016 0.000 1.267 4 W CB 0.932 30.408 29.460 0.027 0.000 1.259 4 W HN 0.462 nan 8.180 nan 0.000 0.560 5 P HA -0.018 nan 4.420 nan 0.000 0.268 5 P C 0.669 177.792 177.300 -0.295 0.000 1.208 5 P CA 0.707 63.590 63.100 -0.361 0.000 0.777 5 P CB 0.789 32.210 31.700 -0.465 0.000 0.875 6 T N -3.027 111.432 114.554 -0.159 0.000 2.955 6 T HA 0.122 4.489 4.350 0.028 0.000 0.251 6 T C 0.506 175.143 174.700 -0.104 0.000 1.002 6 T CA -0.049 61.996 62.100 -0.093 0.000 0.970 6 T CB -0.074 68.772 68.868 -0.038 0.000 1.091 6 T HN 0.315 nan 8.240 nan 0.000 0.495 7 Q N 1.652 121.381 119.800 -0.119 0.000 2.261 7 Q HA 0.429 4.786 4.340 0.028 0.000 0.252 7 Q C -0.579 175.348 176.000 -0.122 0.000 0.915 7 Q CA -0.504 55.236 55.803 -0.105 0.000 0.915 7 Q CB 0.659 29.343 28.738 -0.089 0.000 1.204 7 Q HN 0.427 nan 8.270 nan 0.000 0.421 8 N N 1.730 120.368 118.700 -0.104 0.000 2.707 8 N HA -0.193 4.564 4.740 0.028 0.000 0.253 8 N C -0.660 174.789 175.510 -0.102 0.000 0.998 8 N CA 0.520 53.514 53.050 -0.093 0.000 0.751 8 N CB -0.273 38.159 38.487 -0.092 0.000 0.920 8 N HN 0.514 nan 8.380 nan 0.000 0.539 9 M N -0.948 118.575 119.600 -0.128 0.000 2.778 9 M HA 0.130 4.627 4.480 0.028 0.000 0.359 9 M C 0.107 176.324 176.300 -0.138 0.000 1.216 9 M CA -0.220 54.992 55.300 -0.147 0.000 0.935 9 M CB 0.314 32.792 32.600 -0.202 0.000 1.330 9 M HN 0.005 nan 8.290 nan 0.000 0.516 10 K N 1.629 121.929 120.400 -0.166 0.000 2.436 10 K HA 0.191 4.528 4.320 0.028 0.000 0.275 10 K C 0.485 176.884 176.600 -0.336 0.000 0.999 10 K CA 0.150 56.234 56.287 -0.338 0.000 0.980 10 K CB 1.019 33.205 32.500 -0.525 0.000 0.919 10 K HN 0.150 nan 8.250 nan 0.000 0.484 11 R N 1.431 121.697 120.500 -0.389 0.000 2.902 11 R HA 0.328 4.685 4.340 0.028 0.000 0.258 11 R C -0.098 175.903 176.300 -0.500 0.000 1.071 11 R CA -0.635 55.268 56.100 -0.328 0.000 1.024 11 R CB 0.615 30.873 30.300 -0.069 0.000 1.184 11 R HN 0.559 nan 8.270 nan 0.000 0.492 12 Y N 0.514 120.914 120.300 0.167 0.000 2.672 12 Y HA 0.209 4.773 4.550 0.024 0.000 0.272 12 Y C 0.314 176.273 175.900 0.097 0.000 1.055 12 Y CA -0.431 57.751 58.100 0.137 0.000 1.151 12 Y CB 0.392 38.933 38.460 0.136 0.000 1.190 12 Y HN 0.487 nan 8.280 nan 0.000 0.574 13 E N -1.023 119.287 120.200 0.183 0.000 3.335 13 E HA -0.202 4.165 4.350 0.028 0.000 0.245 13 E C -0.192 176.514 176.600 0.176 0.000 1.424 13 E CA 1.108 57.591 56.400 0.138 0.000 2.044 13 E CB -1.030 28.701 29.700 0.052 0.000 2.060 13 E HN 0.305 nan 8.360 nan 0.000 0.514 14 T N 2.199 116.827 114.554 0.123 0.000 2.800 14 T HA 0.208 4.574 4.350 0.028 0.000 0.283 14 T C 1.492 176.282 174.700 0.149 0.000 0.999 14 T CA 1.338 63.509 62.100 0.119 0.000 1.176 14 T CB -0.316 68.605 68.868 0.088 0.000 0.973 14 T HN 0.435 nan 8.240 nan 0.000 0.519 15 L N 1.430 122.729 121.223 0.125 0.000 4.800 15 L HA -0.265 4.092 4.340 0.028 0.000 0.400 15 L C 2.016 178.984 176.870 0.163 0.000 0.857 15 L CA 1.005 55.905 54.840 0.101 0.000 1.908 15 L CB -2.248 39.820 42.059 0.015 0.000 1.598 15 L HN 0.781 nan 8.230 nan 0.000 0.593 16 S N -1.402 114.440 115.700 0.237 0.000 2.603 16 S HA -0.014 4.473 4.470 0.028 0.000 0.229 16 S C 1.144 175.820 174.600 0.126 0.000 0.972 16 S CA 0.908 59.244 58.200 0.228 0.000 0.935 16 S CB -0.266 63.114 63.200 0.300 0.000 0.769 16 S HN 0.582 nan 8.310 nan 0.000 0.536 17 Y N 1.132 121.504 120.300 0.121 0.000 2.458 17 Y HA 0.504 5.066 4.550 0.021 0.000 0.256 17 Y C 0.784 176.743 175.900 0.098 0.000 1.159 17 Y CA -0.610 57.563 58.100 0.122 0.000 1.261 17 Y CB 0.147 38.656 38.460 0.082 0.000 1.119 17 Y HN 0.219 nan 8.280 nan 0.000 0.524 18 L N 0.309 121.640 121.223 0.179 0.000 2.400 18 L HA 0.405 4.762 4.340 0.028 0.000 0.264 18 L C -1.937 174.983 176.870 0.084 0.000 1.061 18 L CA -2.213 52.694 54.840 0.112 0.000 0.799 18 L CB 0.303 42.404 42.059 0.069 0.000 1.240 18 L HN -0.140 nan 8.230 nan 0.000 0.461 19 P HA 0.137 nan 4.420 nan 0.000 0.270 19 P C -2.479 174.846 177.300 0.041 0.000 1.223 19 P CA -0.765 62.364 63.100 0.049 0.000 0.785 19 P CB -0.312 31.411 31.700 0.038 0.000 0.923 20 P HA 0.013 nan 4.420 nan 0.000 0.264 20 P C -0.453 176.863 177.300 0.027 0.000 1.183 20 P CA 0.402 63.523 63.100 0.034 0.000 0.763 20 P CB 0.189 31.906 31.700 0.027 0.000 0.807 21 L N 2.474 123.713 121.223 0.027 0.000 2.455 21 L HA 0.124 4.481 4.340 0.028 0.000 0.272 21 L C 1.464 178.347 176.870 0.022 0.000 1.174 21 L CA -0.161 54.687 54.840 0.012 0.000 0.869 21 L CB -0.094 41.967 42.059 0.002 0.000 1.130 21 L HN 0.481 nan 8.230 nan 0.000 0.474 22 T N -1.947 112.615 114.554 0.013 0.000 2.754 22 T HA 0.094 4.461 4.350 0.028 0.000 0.286 22 T C 1.406 176.120 174.700 0.024 0.000 0.997 22 T CA -0.135 61.976 62.100 0.018 0.000 0.982 22 T CB 0.968 69.843 68.868 0.011 0.000 1.027 22 T HN 0.770 nan 8.240 nan 0.000 0.529 23 T N -1.447 113.123 114.554 0.027 0.000 2.788 23 T HA -0.133 4.234 4.350 0.028 0.000 0.268 23 T C 1.361 176.079 174.700 0.029 0.000 1.044 23 T CA 1.357 63.477 62.100 0.033 0.000 1.139 23 T CB -0.661 68.225 68.868 0.029 0.000 0.867 23 T HN 0.585 nan 8.240 nan 0.000 0.454 24 D N 1.483 121.895 120.400 0.020 0.000 2.144 24 D HA -0.055 4.602 4.640 0.028 0.000 0.200 24 D C 2.481 178.786 176.300 0.009 0.000 0.978 24 D CA 1.000 55.010 54.000 0.016 0.000 0.833 24 D CB -0.297 40.510 40.800 0.010 0.000 0.961 24 D HN 0.578 nan 8.370 nan 0.000 0.470 25 Q N -0.194 119.605 119.800 -0.001 0.000 2.119 25 Q HA -0.109 4.248 4.340 0.028 0.000 0.201 25 Q C 2.171 178.149 176.000 -0.037 0.000 0.972 25 Q CA 0.521 56.309 55.803 -0.026 0.000 0.847 25 Q CB -0.046 28.672 28.738 -0.034 0.000 0.903 25 Q HN 0.193 nan 8.270 nan 0.000 0.433 26 L N 0.722 121.946 121.223 0.002 0.000 2.027 26 L HA -0.077 4.280 4.340 0.028 0.000 0.206 26 L C 2.175 179.091 176.870 0.076 0.000 1.074 26 L CA 2.073 56.940 54.840 0.044 0.000 0.745 26 L CB -0.812 41.311 42.059 0.108 0.000 0.898 26 L HN 0.098 nan 8.230 nan 0.000 0.433 27 A N -0.548 122.310 122.820 0.064 0.000 1.933 27 A HA -0.179 4.158 4.320 0.028 0.000 0.218 27 A C 2.326 179.951 177.584 0.069 0.000 1.175 27 A CA 1.394 53.474 52.037 0.072 0.000 0.628 27 A CB -0.532 18.499 19.000 0.052 0.000 0.814 27 A HN 0.439 nan 8.150 nan 0.000 0.444 28 R N -0.503 120.021 120.500 0.039 0.000 2.092 28 R HA -0.076 4.281 4.340 0.028 0.000 0.231 28 R C 2.122 178.461 176.300 0.065 0.000 1.119 28 R CA 1.180 57.302 56.100 0.038 0.000 0.970 28 R CB -0.484 29.816 30.300 0.000 0.000 0.864 28 R HN 0.602 nan 8.270 nan 0.000 0.440 29 Q N 0.152 119.966 119.800 0.023 0.000 2.119 29 Q HA -0.044 4.312 4.340 0.028 0.000 0.201 29 Q C 2.245 178.396 176.000 0.252 0.000 0.972 29 Q CA 0.992 56.820 55.803 0.042 0.000 0.847 29 Q CB -0.273 28.282 28.738 -0.305 0.000 0.903 29 Q HN 0.145 nan 8.270 nan 0.000 0.433 30 V N 1.607 121.663 119.914 0.235 0.000 2.453 30 V HA -0.190 3.947 4.120 0.028 0.000 0.247 30 V C 1.862 178.059 176.094 0.172 0.000 1.048 30 V CA 1.647 64.089 62.300 0.237 0.000 1.049 30 V CB -0.400 31.536 31.823 0.188 0.000 0.672 30 V HN 0.248 nan 8.190 nan 0.000 0.457 31 D N -0.886 119.598 120.400 0.140 0.000 2.144 31 D HA -0.194 4.463 4.640 0.028 0.000 0.200 31 D C 1.955 178.315 176.300 0.100 0.000 0.978 31 D CA 1.440 55.498 54.000 0.097 0.000 0.833 31 D CB -0.053 40.795 40.800 0.079 0.000 0.961 31 D HN 0.581 nan 8.370 nan 0.000 0.470 32 Y N 1.727 122.045 120.300 0.030 0.000 2.181 32 Y HA -0.157 4.412 4.550 0.032 0.000 0.288 32 Y C 2.212 178.114 175.900 0.004 0.000 1.146 32 Y CA 1.118 59.224 58.100 0.010 0.000 1.164 32 Y CB -0.561 37.928 38.460 0.049 0.000 0.982 32 Y HN -0.075 nan 8.280 nan 0.000 0.515 33 L N -0.473 120.798 121.223 0.078 0.000 2.017 33 L HA -0.220 4.137 4.340 0.028 0.000 0.208 33 L C 2.207 179.038 176.870 -0.065 0.000 1.073 33 L CA 1.770 56.683 54.840 0.121 0.000 0.745 33 L CB -0.429 41.816 42.059 0.310 0.000 0.894 33 L HN 0.347 nan 8.230 nan 0.000 0.432 34 L N -0.156 121.053 121.223 -0.024 0.000 2.156 34 L HA -0.169 4.188 4.340 0.028 0.000 0.208 34 L C 2.184 178.961 176.870 -0.154 0.000 1.095 34 L CA 0.699 55.509 54.840 -0.050 0.000 0.770 34 L CB -0.680 41.385 42.059 0.009 0.000 0.914 34 L HN 0.365 nan 8.230 nan 0.000 0.439 35 N N 0.070 118.651 118.700 -0.198 0.000 2.381 35 N HA -0.125 4.632 4.740 0.028 0.000 0.182 35 N C 1.148 176.428 175.510 -0.384 0.000 1.025 35 N CA 0.843 53.759 53.050 -0.223 0.000 0.888 35 N CB -0.250 38.145 38.487 -0.154 0.000 0.965 35 N HN 0.376 nan 8.380 nan 0.000 0.438 36 N N 1.209 119.492 118.700 -0.694 0.000 2.322 36 N HA 0.010 4.767 4.740 0.028 0.000 0.194 36 N C -0.260 174.706 175.510 -0.907 0.000 1.126 36 N CA 0.137 52.562 53.050 -1.042 0.000 0.845 36 N CB 0.389 37.592 38.487 -2.140 0.000 0.976 36 N HN -0.032 nan 8.380 nan 0.000 0.475 37 K N -0.314 119.795 120.400 -0.485 0.000 3.129 37 K HA -0.158 4.179 4.320 0.028 0.000 0.273 37 K C -0.563 176.009 176.600 -0.046 0.000 1.123 37 K CA 0.606 56.768 56.287 -0.208 0.000 0.800 37 K CB -1.868 30.554 32.500 -0.130 0.000 1.238 37 K HN 0.313 nan 8.250 nan 0.000 0.492 38 W N 0.176 121.473 121.300 -0.004 0.000 2.283 38 W HA 0.399 5.075 4.660 0.026 0.000 0.341 38 W C 0.836 177.392 176.519 0.062 0.000 1.206 38 W CA -1.007 56.357 57.345 0.033 0.000 1.294 38 W CB 0.541 29.999 29.460 -0.004 0.000 1.154 38 W HN -0.266 nan 8.180 nan 0.000 0.613 39 V N 4.969 125.101 119.914 0.363 0.000 2.364 39 V HA 0.185 4.322 4.120 0.028 0.000 0.272 39 V C -1.641 174.561 176.094 0.181 0.000 1.036 39 V CA -1.841 60.608 62.300 0.247 0.000 0.880 39 V CB 0.868 32.849 31.823 0.265 0.000 0.991 39 V HN 0.205 nan 8.190 nan 0.000 0.460 40 P HA 0.337 nan 4.420 nan 0.000 0.278 40 P C -0.720 176.596 177.300 0.026 0.000 1.238 40 P CA -0.258 62.869 63.100 0.045 0.000 0.794 40 P CB 1.629 33.366 31.700 0.062 0.000 0.955 41 C N 3.396 122.689 119.300 -0.013 0.000 3.171 41 C HA 0.585 5.062 4.460 0.028 0.000 0.336 41 C C -1.564 173.444 174.990 0.030 0.000 1.198 41 C CA -0.442 58.606 59.018 0.050 0.000 1.319 41 C CB 0.709 28.540 27.740 0.152 0.000 1.682 41 C HN 0.409 nan 8.230 nan 0.000 0.497 42 L N 4.000 125.308 121.223 0.141 0.000 2.334 42 L HA 0.710 5.066 4.340 0.028 0.000 0.276 42 L C -0.000 177.031 176.870 0.268 0.000 1.014 42 L CA 0.311 55.240 54.840 0.149 0.000 0.815 42 L CB 1.660 43.802 42.059 0.138 0.000 1.268 42 L HN 0.679 nan 8.230 nan 0.000 0.428 43 E N 2.313 122.667 120.200 0.257 0.000 2.317 43 E HA 0.638 5.005 4.350 0.028 0.000 0.270 43 E C -1.557 175.341 176.600 0.498 0.000 0.885 43 E CA -0.633 55.977 56.400 0.351 0.000 0.760 43 E CB 2.722 32.582 29.700 0.266 0.000 1.227 43 E HN 0.348 nan 8.360 nan 0.000 0.434 44 F N -0.375 119.707 119.950 0.221 0.000 2.613 44 F HA 0.815 5.358 4.527 0.027 0.000 0.314 44 F C -0.889 174.740 175.800 -0.285 0.000 1.075 44 F CA -1.116 56.878 58.000 -0.010 0.000 0.945 44 F CB 1.779 40.675 39.000 -0.173 0.000 1.310 44 F HN 0.292 nan 8.300 nan 0.000 0.467 45 E N -0.138 119.722 120.200 -0.567 0.000 2.321 45 E HA 0.442 4.809 4.350 0.028 0.000 0.278 45 E C -0.535 175.849 176.600 -0.360 0.000 0.902 45 E CA -0.113 55.816 56.400 -0.785 0.000 0.758 45 E CB 2.037 30.671 29.700 -1.776 0.000 1.213 45 E HN 0.797 nan 8.360 nan 0.000 0.426 46 T N 0.055 114.489 114.554 -0.200 0.000 2.999 46 T HA 0.184 4.551 4.350 0.028 0.000 0.247 46 T C 0.539 175.195 174.700 -0.074 0.000 1.012 46 T CA 0.286 62.349 62.100 -0.062 0.000 1.048 46 T CB 0.018 68.912 68.868 0.043 0.000 1.020 46 T HN 0.297 nan 8.240 nan 0.000 0.478 47 D N 1.370 121.699 120.400 -0.119 0.000 2.320 47 D HA 0.083 4.740 4.640 0.028 0.000 0.228 47 D C 0.001 176.069 176.300 -0.387 0.000 0.978 47 D CA 0.991 54.858 54.000 -0.223 0.000 0.905 47 D CB -0.142 40.540 40.800 -0.197 0.000 1.051 47 D HN 0.510 nan 8.370 nan 0.000 0.471 48 H N -0.517 118.490 119.070 -0.106 0.000 2.683 48 H HA 0.472 5.045 4.556 0.028 0.000 0.270 48 H C 1.107 176.327 175.328 -0.179 0.000 1.201 48 H CA -0.283 55.707 56.048 -0.097 0.000 1.277 48 H CB 1.410 31.153 29.762 -0.032 0.000 1.400 48 H HN 0.025 nan 8.280 nan 0.000 0.504 49 G N 1.998 110.616 108.800 -0.305 0.000 2.744 49 G HA2 -0.010 3.967 3.960 0.028 0.000 0.211 49 G HA3 -0.010 3.967 3.960 0.028 0.000 0.211 49 G C -0.209 174.092 174.900 -0.998 0.000 1.143 49 G CA 0.351 44.892 45.100 -0.932 0.000 0.788 49 G HN 0.282 nan 8.290 nan 0.000 0.534 50 F N -1.425 118.557 119.950 0.054 0.000 2.588 50 F HA 0.488 5.031 4.527 0.026 0.000 0.314 50 F C 0.126 176.067 175.800 0.235 0.000 1.069 50 F CA -1.310 56.743 58.000 0.089 0.000 0.931 50 F CB 1.645 40.656 39.000 0.018 0.000 1.260 50 F HN -0.276 nan 8.300 nan 0.000 0.465 51 V N 2.762 122.878 119.914 0.337 0.000 2.872 51 V HA 0.095 4.232 4.120 0.028 0.000 0.307 51 V C -0.570 175.750 176.094 0.376 0.000 1.072 51 V CA 0.444 62.895 62.300 0.253 0.000 1.148 51 V CB 0.243 32.068 31.823 0.003 0.000 0.954 51 V HN 0.729 nan 8.190 nan 0.000 0.490 52 Y N 2.431 122.811 120.300 0.132 0.000 2.840 52 Y HA 0.783 5.349 4.550 0.027 0.000 0.324 52 Y C -0.637 175.364 175.900 0.168 0.000 1.378 52 Y CA -2.072 56.110 58.100 0.138 0.000 1.077 52 Y CB 1.468 39.998 38.460 0.116 0.000 1.361 52 Y HN 0.339 nan 8.280 nan 0.000 0.459 53 R N 0.989 121.595 120.500 0.177 0.000 2.521 53 R HA 0.253 4.610 4.340 0.028 0.000 0.295 53 R C -0.218 176.144 176.300 0.103 0.000 1.183 53 R CA -0.334 55.824 56.100 0.096 0.000 0.957 53 R CB 1.676 32.056 30.300 0.133 0.000 1.171 53 R HN 0.999 nan 8.270 nan 0.000 0.494 54 E N 1.020 121.233 120.200 0.021 0.000 2.288 54 E HA 0.044 4.410 4.350 0.028 0.000 0.200 54 E C 0.666 177.133 176.600 -0.223 0.000 0.880 54 E CA 0.095 56.441 56.400 -0.089 0.000 0.971 54 E CB 0.558 30.172 29.700 -0.144 0.000 0.954 54 E HN 0.569 nan 8.360 nan 0.000 0.489 55 H N -1.024 118.110 119.070 0.107 0.000 2.544 55 H HA 0.226 4.799 4.556 0.028 0.000 0.269 55 H C 0.415 175.698 175.328 -0.076 0.000 0.970 55 H CA 0.794 56.863 56.048 0.035 0.000 1.219 55 H CB 0.628 30.431 29.762 0.069 0.000 1.421 55 H HN 0.148 nan 8.280 nan 0.000 0.555 56 H N 0.170 119.080 119.070 -0.265 0.000 3.024 56 H HA 0.047 4.620 4.556 0.028 0.000 0.324 56 H C -0.596 174.595 175.328 -0.229 0.000 1.347 56 H CA -0.361 55.407 56.048 -0.467 0.000 1.182 56 H CB 1.735 30.801 29.762 -1.160 0.000 1.889 56 H HN 0.231 nan 8.280 nan 0.000 0.528 57 N N 0.507 118.950 118.700 -0.427 0.000 2.307 57 N HA 0.003 4.760 4.740 0.028 0.000 0.248 57 N C -0.647 174.732 175.510 -0.218 0.000 1.322 57 N CA -0.281 52.638 53.050 -0.218 0.000 0.861 57 N CB 0.246 38.632 38.487 -0.167 0.000 1.303 57 N HN 0.376 nan 8.380 nan 0.000 0.498 58 S N 0.075 115.645 115.700 -0.216 0.000 2.614 58 S HA 0.554 5.041 4.470 0.028 0.000 0.265 58 S C -2.606 171.968 174.600 -0.044 0.000 1.303 58 S CA -0.911 57.238 58.200 -0.084 0.000 1.000 58 S CB 0.435 63.670 63.200 0.059 0.000 0.935 58 S HN -0.010 nan 8.310 nan 0.000 0.551 59 P HA 0.232 nan 4.420 nan 0.000 0.262 59 P C 1.031 178.298 177.300 -0.054 0.000 1.182 59 P CA 1.434 64.505 63.100 -0.047 0.000 0.761 59 P CB -0.046 31.647 31.700 -0.012 0.000 0.795 60 G N 1.637 110.360 108.800 -0.128 0.000 2.184 60 G HA2 -0.298 3.679 3.960 0.028 0.000 0.264 60 G HA3 -0.298 3.679 3.960 0.028 0.000 0.264 60 G C -0.225 174.550 174.900 -0.209 0.000 0.975 60 G CA -0.148 44.896 45.100 -0.092 0.000 0.642 60 G HN 0.573 nan 8.290 nan 0.000 0.536 61 Y N 0.704 120.732 120.300 -0.454 0.000 2.328 61 Y HA 0.675 5.242 4.550 0.029 0.000 0.337 61 Y C -0.483 175.035 175.900 -0.637 0.000 1.008 61 Y CA -1.453 56.438 58.100 -0.348 0.000 1.129 61 Y CB 0.793 39.187 38.460 -0.109 0.000 1.185 61 Y HN 0.161 nan 8.280 nan 0.000 0.476 62 Y N 3.338 123.298 120.300 -0.568 0.000 2.513 62 Y HA 0.301 4.869 4.550 0.030 0.000 0.340 62 Y C -0.545 174.983 175.900 -0.620 0.000 1.055 62 Y CA -1.427 56.452 58.100 -0.368 0.000 1.020 62 Y CB 1.496 39.821 38.460 -0.225 0.000 1.301 62 Y HN 0.524 nan 8.280 nan 0.000 0.453 63 D N 0.448 120.619 120.400 -0.381 0.000 2.340 63 D HA 0.453 5.110 4.640 0.028 0.000 0.251 63 D C 0.938 176.939 176.300 -0.498 0.000 1.080 63 D CA 0.939 54.604 54.000 -0.558 0.000 0.971 63 D CB 1.757 41.985 40.800 -0.953 0.000 1.137 63 D HN 0.888 nan 8.370 nan 0.000 0.475 64 G N 0.854 109.542 108.800 -0.186 0.000 2.176 64 G HA2 -0.325 3.652 3.960 0.028 0.000 0.253 64 G HA3 -0.325 3.652 3.960 0.028 0.000 0.253 64 G C 1.116 176.100 174.900 0.141 0.000 0.979 64 G CA 0.290 45.492 45.100 0.169 0.000 0.641 64 G HN 0.494 nan 8.290 nan 0.000 0.530 65 R N -1.197 119.268 120.500 -0.059 0.000 2.080 65 R HA 0.156 4.513 4.340 0.028 0.000 0.222 65 R C 0.523 176.721 176.300 -0.170 0.000 1.107 65 R CA 0.682 56.659 56.100 -0.204 0.000 0.980 65 R CB -0.006 30.074 30.300 -0.367 0.000 0.879 65 R HN 0.387 nan 8.270 nan 0.000 0.439 66 Y N -0.263 120.059 120.300 0.037 0.000 2.377 66 Y HA -0.002 4.565 4.550 0.028 0.000 0.330 66 Y C 0.250 176.328 175.900 0.297 0.000 1.108 66 Y CA -0.449 57.699 58.100 0.081 0.000 1.308 66 Y CB 0.340 38.826 38.460 0.044 0.000 1.216 66 Y HN -0.030 nan 8.280 nan 0.000 0.518 67 W N 0.461 121.814 121.300 0.089 0.000 2.869 67 W HA 0.500 5.176 4.660 0.026 0.000 0.345 67 W C -0.444 175.988 176.519 -0.145 0.000 1.191 67 W CA -1.371 55.938 57.345 -0.059 0.000 1.104 67 W CB 0.608 30.016 29.460 -0.087 0.000 1.471 67 W HN 0.164 nan 8.180 nan 0.000 0.612 68 T N 2.364 116.800 114.554 -0.197 0.000 2.845 68 T HA 0.336 4.703 4.350 0.028 0.000 0.288 68 T C 0.021 174.571 174.700 -0.249 0.000 0.980 68 T CA -0.552 61.307 62.100 -0.401 0.000 1.071 68 T CB 0.648 68.975 68.868 -0.901 0.000 0.941 68 T HN 0.245 nan 8.240 nan 0.000 0.487 69 M N 4.065 123.663 119.600 -0.003 0.000 2.200 69 M HA 0.219 4.716 4.480 0.028 0.000 0.355 69 M C -0.616 175.909 176.300 0.375 0.000 1.283 69 M CA -0.527 54.882 55.300 0.180 0.000 1.124 69 M CB 0.569 33.246 32.600 0.129 0.000 1.625 69 M HN 0.715 nan 8.290 nan 0.000 0.463 70 W N 8.794 130.272 121.300 0.296 0.000 2.342 70 W HA 0.231 4.909 4.660 0.030 0.000 0.310 70 W C -0.267 176.342 176.519 0.150 0.000 1.128 70 W CA -0.195 57.322 57.345 0.288 0.000 1.322 70 W CB 0.472 30.064 29.460 0.219 0.000 1.251 70 W HN 0.910 nan 8.180 nan 0.000 0.439 71 K N 1.810 121.989 120.400 -0.369 0.000 1.791 71 K HA -0.303 4.034 4.320 0.028 0.000 0.140 71 K C -0.427 176.123 176.600 -0.083 0.000 1.312 71 K CA 1.433 57.524 56.287 -0.326 0.000 0.382 71 K CB -1.375 30.852 32.500 -0.456 0.000 0.635 71 K HN 0.536 nan 8.250 nan 0.000 0.838 72 L N 0.641 121.836 121.223 -0.047 0.000 2.303 72 L HA 0.496 4.853 4.340 0.028 0.000 0.256 72 L C -2.460 174.373 176.870 -0.063 0.000 1.034 72 L CA -2.247 52.586 54.840 -0.011 0.000 0.832 72 L CB 1.870 43.943 42.059 0.022 0.000 1.403 72 L HN 0.330 nan 8.230 nan 0.000 0.419 73 P HA 0.138 nan 4.420 nan 0.000 0.269 73 P C -0.691 176.287 177.300 -0.537 0.000 1.209 73 P CA 0.175 63.055 63.100 -0.367 0.000 0.776 73 P CB 0.356 31.658 31.700 -0.664 0.000 0.876 74 M N 2.759 122.188 119.600 -0.284 0.000 3.422 74 M HA 0.205 4.702 4.480 0.028 0.000 0.248 74 M C -0.482 175.758 176.300 -0.099 0.000 1.433 74 M CA -0.205 55.014 55.300 -0.136 0.000 1.592 74 M CB -0.835 31.760 32.600 -0.007 0.000 1.078 74 M HN 0.181 nan 8.290 nan 0.000 0.578 75 F N 1.125 121.125 119.950 0.083 0.000 2.608 75 F HA 0.241 4.785 4.527 0.029 0.000 0.380 75 F C 1.622 177.456 175.800 0.056 0.000 1.083 75 F CA 1.017 59.058 58.000 0.068 0.000 1.266 75 F CB -0.117 38.908 39.000 0.043 0.000 1.076 75 F HN 0.789 nan 8.300 nan 0.000 0.574 76 G N 1.213 110.155 108.800 0.237 0.000 2.148 76 G HA2 -0.321 3.656 3.960 0.028 0.000 0.254 76 G HA3 -0.321 3.656 3.960 0.028 0.000 0.254 76 G C 0.185 175.146 174.900 0.101 0.000 0.981 76 G CA -0.208 44.978 45.100 0.143 0.000 0.670 76 G HN 0.969 nan 8.290 nan 0.000 0.528 77 C N 1.532 120.890 119.300 0.096 0.000 2.593 77 C HA 0.697 5.174 4.460 0.028 0.000 0.409 77 C C 1.864 176.889 174.990 0.058 0.000 1.304 77 C CA 1.245 60.305 59.018 0.070 0.000 2.007 77 C CB 0.385 28.163 27.740 0.064 0.000 2.614 77 C HN 0.978 nan 8.230 nan 0.000 0.585 78 T N -0.304 114.278 114.554 0.046 0.000 3.130 78 T HA 0.202 4.569 4.350 0.028 0.000 0.288 78 T C -0.509 174.210 174.700 0.031 0.000 0.936 78 T CA -0.046 62.074 62.100 0.033 0.000 0.897 78 T CB -0.186 68.697 68.868 0.026 0.000 1.178 78 T HN 0.690 nan 8.240 nan 0.000 0.543 79 D N 2.787 123.210 120.400 0.038 0.000 2.440 79 D HA 0.389 5.046 4.640 0.028 0.000 0.239 79 D C -1.476 174.851 176.300 0.045 0.000 1.084 79 D CA -2.557 51.465 54.000 0.037 0.000 0.843 79 D CB 2.309 43.130 40.800 0.035 0.000 1.097 79 D HN -0.103 nan 8.370 nan 0.000 0.531 80 P HA -0.177 nan 4.420 nan 0.000 0.221 80 P C 1.030 178.362 177.300 0.054 0.000 1.145 80 P CA 0.742 63.877 63.100 0.058 0.000 0.795 80 P CB 0.265 32.001 31.700 0.060 0.000 0.775 81 A N 0.470 123.316 122.820 0.044 0.000 1.933 81 A HA -0.221 4.116 4.320 0.028 0.000 0.218 81 A C 2.372 179.982 177.584 0.042 0.000 1.175 81 A CA 1.469 53.530 52.037 0.039 0.000 0.628 81 A CB -1.239 17.780 19.000 0.033 0.000 0.814 81 A HN 0.233 nan 8.150 nan 0.000 0.444 82 Q N -0.369 119.459 119.800 0.047 0.000 2.084 82 Q HA -0.128 4.229 4.340 0.028 0.000 0.202 82 Q C 2.136 178.173 176.000 0.062 0.000 0.978 82 Q CA 1.713 57.549 55.803 0.054 0.000 0.844 82 Q CB -0.466 28.305 28.738 0.056 0.000 0.898 82 Q HN 0.522 nan 8.270 nan 0.000 0.426 83 V N 1.303 121.253 119.914 0.061 0.000 2.270 83 V HA -0.250 3.887 4.120 0.028 0.000 0.245 83 V C 2.218 178.338 176.094 0.044 0.000 1.043 83 V CA 1.628 63.965 62.300 0.062 0.000 1.014 83 V CB -0.618 31.245 31.823 0.068 0.000 0.645 83 V HN 0.320 nan 8.190 nan 0.000 0.447 84 L N 0.297 121.546 121.223 0.043 0.000 2.191 84 L HA -0.152 4.205 4.340 0.028 0.000 0.212 84 L C 2.442 179.314 176.870 0.003 0.000 1.103 84 L CA 1.223 56.078 54.840 0.026 0.000 0.769 84 L CB -0.743 41.339 42.059 0.038 0.000 0.908 84 L HN 0.398 nan 8.230 nan 0.000 0.438 85 N N -0.190 118.521 118.700 0.019 0.000 2.171 85 N HA -0.151 4.606 4.740 0.028 0.000 0.184 85 N C 1.774 177.293 175.510 0.014 0.000 1.021 85 N CA 1.011 54.071 53.050 0.017 0.000 0.854 85 N CB 0.101 38.609 38.487 0.036 0.000 0.994 85 N HN 0.312 nan 8.380 nan 0.000 0.426 86 E N 1.082 121.310 120.200 0.047 0.000 2.150 86 E HA -0.129 4.238 4.350 0.028 0.000 0.193 86 E C 2.002 178.504 176.600 -0.163 0.000 0.985 86 E CA 0.242 56.694 56.400 0.085 0.000 0.814 86 E CB -0.351 29.481 29.700 0.220 0.000 0.752 86 E HN 0.239 nan 8.360 nan 0.000 0.466 87 L N 1.776 122.910 121.223 -0.149 0.000 2.012 87 L HA -0.173 4.184 4.340 0.028 0.000 0.210 87 L C 1.974 178.672 176.870 -0.288 0.000 1.073 87 L CA 1.842 56.542 54.840 -0.233 0.000 0.748 87 L CB -0.361 41.630 42.059 -0.113 0.000 0.891 87 L HN -0.080 nan 8.230 nan 0.000 0.431 88 E N -0.236 119.853 120.200 -0.186 0.000 2.110 88 E HA -0.264 4.102 4.350 0.028 0.000 0.193 88 E C 2.129 178.597 176.600 -0.221 0.000 0.988 88 E CA 1.338 57.628 56.400 -0.184 0.000 0.804 88 E CB -0.125 29.515 29.700 -0.099 0.000 0.745 88 E HN 0.692 nan 8.360 nan 0.000 0.458 89 E N -0.111 119.975 120.200 -0.189 0.000 2.107 89 E HA -0.140 4.227 4.350 0.028 0.000 0.191 89 E C 2.145 178.499 176.600 -0.410 0.000 0.982 89 E CA 0.874 57.191 56.400 -0.139 0.000 0.809 89 E CB -0.038 29.726 29.700 0.106 0.000 0.756 89 E HN 0.200 nan 8.360 nan 0.000 0.459 90 C N 0.894 119.672 119.300 -0.870 0.000 2.446 90 C HA -0.023 4.454 4.460 0.028 0.000 0.277 90 C C 2.395 176.969 174.990 -0.694 0.000 1.275 90 C CA 0.953 59.157 59.018 -1.357 0.000 1.727 90 C CB -0.640 26.169 27.740 -1.552 0.000 2.010 90 C HN 0.357 nan 8.230 nan 0.000 0.486 91 K N 0.478 120.520 120.400 -0.596 0.000 2.103 91 K HA -0.145 4.192 4.320 0.028 0.000 0.207 91 K C 2.202 178.552 176.600 -0.416 0.000 1.048 91 K CA 1.482 57.396 56.287 -0.622 0.000 0.930 91 K CB -0.119 31.953 32.500 -0.714 0.000 0.716 91 K HN 0.546 nan 8.250 nan 0.000 0.444 92 K N 0.756 120.963 120.400 -0.323 0.000 2.026 92 K HA -0.179 4.158 4.320 0.028 0.000 0.208 92 K C 2.115 178.576 176.600 -0.231 0.000 1.048 92 K CA 1.361 57.515 56.287 -0.222 0.000 0.929 92 K CB -0.005 32.402 32.500 -0.155 0.000 0.713 92 K HN 0.189 nan 8.250 nan 0.000 0.439 93 E N -0.591 119.445 120.200 -0.273 0.000 2.158 93 E HA -0.099 4.267 4.350 0.028 0.000 0.191 93 E C -0.277 175.915 176.600 -0.680 0.000 0.982 93 E CA 0.743 56.903 56.400 -0.400 0.000 0.823 93 E CB 0.357 29.885 29.700 -0.286 0.000 0.766 93 E HN 0.224 nan 8.360 nan 0.000 0.468 94 Y N -0.298 119.842 120.300 -0.266 0.000 2.511 94 Y HA 0.227 4.793 4.550 0.028 0.000 0.356 94 Y C -1.977 173.808 175.900 -0.190 0.000 1.002 94 Y CA -1.928 56.042 58.100 -0.217 0.000 1.127 94 Y CB 1.402 39.684 38.460 -0.297 0.000 1.137 94 Y HN 0.083 nan 8.280 nan 0.000 0.652 95 P HA -0.094 nan 4.420 nan 0.000 0.237 95 P C 0.364 177.740 177.300 0.127 0.000 1.178 95 P CA 1.124 64.222 63.100 -0.004 0.000 0.766 95 P CB 0.448 32.129 31.700 -0.032 0.000 0.876 96 N N -0.457 118.295 118.700 0.086 0.000 2.236 96 N HA 0.157 4.914 4.740 0.028 0.000 0.196 96 N C 0.345 175.846 175.510 -0.015 0.000 1.114 96 N CA -0.266 52.808 53.050 0.040 0.000 0.859 96 N CB 0.184 38.698 38.487 0.045 0.000 0.982 96 N HN -0.035 nan 8.380 nan 0.000 0.493 97 A N 0.263 123.113 122.820 0.051 0.000 2.299 97 A HA 0.704 5.041 4.320 0.028 0.000 0.332 97 A C -0.987 176.537 177.584 -0.099 0.000 1.131 97 A CA -0.639 51.384 52.037 -0.024 0.000 0.844 97 A CB 0.661 19.718 19.000 0.097 0.000 1.251 97 A HN 0.091 nan 8.150 nan 0.000 0.486 98 F N 0.129 119.976 119.950 -0.172 0.000 2.394 98 F HA 0.565 5.108 4.527 0.026 0.000 0.340 98 F C 0.234 176.065 175.800 0.051 0.000 1.105 98 F CA 0.154 58.071 58.000 -0.138 0.000 1.124 98 F CB 1.202 40.021 39.000 -0.302 0.000 1.145 98 F HN 0.228 nan 8.300 nan 0.000 0.505 99 I N 4.000 124.793 120.570 0.372 0.000 2.466 99 I HA 0.483 4.670 4.170 0.028 0.000 0.289 99 I C -0.644 175.630 176.117 0.261 0.000 1.026 99 I CA -0.872 60.619 61.300 0.318 0.000 1.078 99 I CB 2.041 40.128 38.000 0.146 0.000 1.249 99 I HN 0.604 nan 8.210 nan 0.000 0.429 100 R N 6.233 126.869 120.500 0.226 0.000 2.803 100 R HA 0.814 5.171 4.340 0.028 0.000 0.276 100 R C -1.611 174.578 176.300 -0.185 0.000 0.978 100 R CA -0.843 55.234 56.100 -0.038 0.000 0.939 100 R CB 2.173 32.401 30.300 -0.121 0.000 1.179 100 R HN 0.498 nan 8.270 nan 0.000 0.472 101 I N 3.744 124.026 120.570 -0.480 0.000 2.404 101 I HA 0.417 4.604 4.170 0.028 0.000 0.293 101 I C 0.124 175.961 176.117 -0.467 0.000 0.992 101 I CA -1.115 59.896 61.300 -0.481 0.000 1.149 101 I CB 1.713 39.320 38.000 -0.655 0.000 1.315 101 I HN 0.620 nan 8.210 nan 0.000 0.446 102 I N 1.949 122.329 120.570 -0.317 0.000 2.892 102 I HA 0.939 5.126 4.170 0.028 0.000 0.306 102 I C -0.323 175.587 176.117 -0.344 0.000 1.078 102 I CA -0.746 60.341 61.300 -0.355 0.000 1.032 102 I CB 2.335 40.050 38.000 -0.476 0.000 1.229 102 I HN 0.552 nan 8.210 nan 0.000 0.435 103 G N 3.458 112.048 108.800 -0.349 0.000 2.609 103 G HA2 0.664 4.641 3.960 0.028 0.000 0.308 103 G HA3 0.664 4.641 3.960 0.028 0.000 0.308 103 G C -1.541 173.140 174.900 -0.364 0.000 1.369 103 G CA -0.388 44.583 45.100 -0.215 0.000 0.958 103 G HN 0.420 nan 8.290 nan 0.000 0.499 104 F N 1.419 121.351 119.950 -0.030 0.000 2.404 104 F HA 0.350 4.895 4.527 0.030 0.000 0.339 104 F C 0.344 176.128 175.800 -0.026 0.000 1.105 104 F CA -0.965 57.001 58.000 -0.056 0.000 1.087 104 F CB 2.109 41.123 39.000 0.022 0.000 1.143 104 F HN 0.282 nan 8.300 nan 0.000 0.491 105 D N 1.381 121.827 120.400 0.076 0.000 2.427 105 D HA 0.107 4.764 4.640 0.028 0.000 0.226 105 D C 0.891 177.292 176.300 0.169 0.000 1.076 105 D CA -0.108 53.969 54.000 0.128 0.000 0.849 105 D CB 1.331 42.097 40.800 -0.057 0.000 1.052 105 D HN 0.538 nan 8.370 nan 0.000 0.515 106 S N 3.456 119.278 115.700 0.203 0.000 2.447 106 S HA -0.127 4.360 4.470 0.028 0.000 0.233 106 S C 1.313 175.968 174.600 0.091 0.000 1.006 106 S CA 0.439 58.718 58.200 0.132 0.000 0.957 106 S CB -0.007 63.272 63.200 0.131 0.000 0.773 106 S HN 0.436 nan 8.310 nan 0.000 0.507 107 N N 2.039 120.801 118.700 0.105 0.000 2.171 107 N HA 0.042 4.799 4.740 0.028 0.000 0.184 107 N C 1.838 177.385 175.510 0.062 0.000 1.021 107 N CA 1.092 54.188 53.050 0.076 0.000 0.854 107 N CB -0.242 38.297 38.487 0.085 0.000 0.994 107 N HN 0.533 nan 8.380 nan 0.000 0.426 108 R N 0.560 121.101 120.500 0.069 0.000 2.223 108 R HA 0.115 4.472 4.340 0.028 0.000 0.198 108 R C 0.111 176.434 176.300 0.038 0.000 0.984 108 R CA -0.033 56.096 56.100 0.047 0.000 1.018 108 R CB 0.160 30.485 30.300 0.042 0.000 0.945 108 R HN 0.207 nan 8.270 nan 0.000 0.479 109 Q N 0.759 120.590 119.800 0.052 0.000 2.460 109 Q HA -0.133 4.223 4.340 0.028 0.000 0.311 109 Q C -1.324 174.712 176.000 0.060 0.000 1.396 109 Q CA 0.337 56.174 55.803 0.057 0.000 0.838 109 Q CB -0.883 27.875 28.738 0.033 0.000 1.140 109 Q HN 0.265 nan 8.270 nan 0.000 0.415 110 V N -2.066 117.875 119.914 0.045 0.000 2.925 110 V HA 0.579 4.715 4.120 0.028 0.000 0.311 110 V C -0.373 175.685 176.094 -0.059 0.000 1.104 110 V CA -1.033 61.266 62.300 -0.002 0.000 0.954 110 V CB 2.073 33.867 31.823 -0.049 0.000 1.022 110 V HN 0.260 nan 8.190 nan 0.000 0.427 111 Q N 1.856 121.597 119.800 -0.098 0.000 2.323 111 Q HA 0.314 4.671 4.340 0.028 0.000 0.257 111 Q C 0.216 176.017 176.000 -0.333 0.000 1.022 111 Q CA -0.366 55.286 55.803 -0.252 0.000 0.919 111 Q CB 1.332 29.905 28.738 -0.274 0.000 1.220 111 Q HN 0.937 nan 8.270 nan 0.000 0.427 112 C N 2.498 121.457 119.300 -0.569 0.000 2.594 112 C HA 0.188 4.664 4.460 0.028 0.000 0.265 112 C C 0.653 175.372 174.990 -0.452 0.000 1.351 112 C CA -0.202 58.389 59.018 -0.713 0.000 1.744 112 C CB 0.005 26.746 27.740 -1.665 0.000 1.890 112 C HN 0.517 nan 8.230 nan 0.000 0.551 113 V N -0.002 119.730 119.914 -0.304 0.000 2.841 113 V HA 0.707 4.844 4.120 0.028 0.000 0.310 113 V C -0.710 175.349 176.094 -0.058 0.000 1.090 113 V CA -0.089 62.199 62.300 -0.020 0.000 0.930 113 V CB 2.075 34.004 31.823 0.177 0.000 1.014 113 V HN 0.152 nan 8.190 nan 0.000 0.425 114 S N 4.080 119.821 115.700 0.069 0.000 2.561 114 S HA 0.717 5.203 4.470 0.028 0.000 0.292 114 S C -1.440 173.236 174.600 0.127 0.000 1.107 114 S CA -0.529 57.644 58.200 -0.045 0.000 0.969 114 S CB 0.557 63.672 63.200 -0.140 0.000 1.150 114 S HN 1.186 nan 8.310 nan 0.000 0.451 115 F N 2.182 122.110 119.950 -0.036 0.000 2.654 115 F HA 0.764 5.310 4.527 0.031 0.000 0.308 115 F C -1.407 174.405 175.800 0.020 0.000 1.108 115 F CA -1.335 56.668 58.000 0.005 0.000 0.957 115 F CB 0.396 39.415 39.000 0.032 0.000 1.309 115 F HN 0.279 nan 8.300 nan 0.000 0.446 116 I N 2.579 123.262 120.570 0.188 0.000 2.471 116 I HA 0.468 4.655 4.170 0.028 0.000 0.286 116 I C 0.929 177.155 176.117 0.181 0.000 1.079 116 I CA 0.248 61.613 61.300 0.107 0.000 1.398 116 I CB 1.326 39.356 38.000 0.049 0.000 1.403 116 I HN 0.898 nan 8.210 nan 0.000 0.530 117 A N 6.297 129.181 122.820 0.106 0.000 2.288 117 A HA 0.193 4.530 4.320 0.028 0.000 0.216 117 A C 0.018 177.718 177.584 0.194 0.000 1.199 117 A CA 0.318 52.459 52.037 0.174 0.000 0.891 117 A CB 0.073 19.121 19.000 0.080 0.000 0.923 117 A HN 0.593 nan 8.150 nan 0.000 0.500 118 Y N -0.252 120.050 120.300 0.004 0.000 2.480 118 Y HA 0.520 5.087 4.550 0.029 0.000 0.329 118 Y C -1.511 174.342 175.900 -0.078 0.000 1.127 118 Y CA -1.034 57.042 58.100 -0.040 0.000 1.037 118 Y CB 1.130 39.552 38.460 -0.064 0.000 1.320 118 Y HN 0.009 nan 8.280 nan 0.000 0.446 119 K N 7.274 127.130 120.400 -0.907 0.000 2.371 119 K HA 0.510 4.847 4.320 0.028 0.000 0.251 119 K C -2.823 173.141 176.600 -1.061 0.000 0.934 119 K CA -2.049 53.750 56.287 -0.813 0.000 0.798 119 K CB 2.357 34.599 32.500 -0.431 0.000 1.204 119 K HN 0.367 nan 8.250 nan 0.000 0.427 120 P HA 0.012 nan 4.420 nan 0.000 0.274 120 P C -0.703 176.479 177.300 -0.196 0.000 1.260 120 P CA -0.398 62.425 63.100 -0.463 0.000 0.793 120 P CB 0.459 31.907 31.700 -0.419 0.000 1.048 121 A N -0.111 122.657 122.820 -0.087 0.000 2.511 121 A HA 0.431 4.768 4.320 0.028 0.000 0.242 121 A C 1.368 178.939 177.584 -0.022 0.000 1.069 121 A CA 0.724 52.734 52.037 -0.045 0.000 0.763 121 A CB -1.448 17.533 19.000 -0.031 0.000 1.001 121 A HN 0.903 nan 8.150 nan 0.000 0.498 122 G N 0.217 108.972 108.800 -0.074 0.000 2.176 122 G HA2 -0.205 3.772 3.960 0.028 0.000 0.232 122 G HA3 -0.205 3.772 3.960 0.028 0.000 0.232 122 G C -0.091 174.590 174.900 -0.365 0.000 0.986 122 G CA 0.580 45.556 45.100 -0.206 0.000 0.643 122 G HN 0.859 nan 8.290 nan 0.000 0.522 123 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 123 Y HA 0.000 4.566 4.550 0.026 0.000 0.201 123 Y CA 0.000 58.163 58.100 0.105 0.000 1.940 123 Y CB 0.000 38.564 38.460 0.173 0.000 1.050 123 Y HN 0.000 nan 8.280 nan 0.000 0.758