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 3e4u_1_F DATA FIRST_RESID 7 DATA SEQUENCE SCIQFTRHAS DVLLNLNRLR SRDILTDVVI VVXREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDXXX XNLSVINLXX XXXXEGFCIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK A 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.611 174.600 0.018 0.000 1.055 7 S CA 0.000 58.206 58.200 0.010 0.000 1.107 7 S CB 0.000 63.204 63.200 0.007 0.000 0.593 8 C N 3.264 122.575 119.300 0.019 0.000 2.540 8 C HA 0.761 5.223 4.460 0.003 0.000 0.377 8 C C 0.115 175.128 174.990 0.039 0.000 1.274 8 C CA -0.810 58.225 59.018 0.029 0.000 1.718 8 C CB -2.220 25.533 27.740 0.022 0.000 2.391 8 C HN 0.522 nan 8.230 nan 0.000 0.565 9 I N 3.480 124.091 120.570 0.068 0.000 2.353 9 I HA 0.293 4.465 4.170 0.003 0.000 0.293 9 I C 0.125 176.329 176.117 0.145 0.000 0.992 9 I CA 0.138 61.483 61.300 0.075 0.000 1.268 9 I CB 1.230 39.278 38.000 0.080 0.000 1.387 9 I HN 0.663 nan 8.210 nan 0.000 0.478 10 Q N 6.475 126.327 119.800 0.087 0.000 2.296 10 Q HA 0.346 4.688 4.340 0.003 0.000 0.257 10 Q C -1.484 174.594 176.000 0.130 0.000 0.942 10 Q CA 0.051 55.933 55.803 0.131 0.000 0.939 10 Q CB 0.600 29.378 28.738 0.067 0.000 1.198 10 Q HN 0.425 nan 8.270 nan 0.000 0.429 11 F N 2.991 122.933 119.950 -0.012 0.000 2.368 11 F HA 0.156 4.685 4.527 0.003 0.000 0.362 11 F C 1.609 177.438 175.800 0.048 0.000 1.137 11 F CA -0.225 57.780 58.000 0.008 0.000 1.161 11 F CB 1.025 40.015 39.000 -0.016 0.000 1.265 11 F HN 0.757 nan 8.300 nan 0.000 0.530 12 T N -0.675 113.953 114.554 0.123 0.000 2.995 12 T HA -0.140 4.212 4.350 0.003 0.000 0.269 12 T C 1.810 176.572 174.700 0.103 0.000 1.091 12 T CA 0.800 62.955 62.100 0.093 0.000 1.128 12 T CB -0.105 68.785 68.868 0.036 0.000 0.891 12 T HN 0.523 nan 8.240 nan 0.000 0.492 13 R N -0.180 120.397 120.500 0.128 0.000 2.334 13 R HA 0.164 4.506 4.340 0.003 0.000 0.220 13 R C 2.178 178.556 176.300 0.130 0.000 0.917 13 R CA -0.010 56.152 56.100 0.104 0.000 1.073 13 R CB -0.294 30.059 30.300 0.089 0.000 1.056 13 R HN 0.658 nan 8.270 nan 0.000 0.506 14 H N -0.618 118.503 119.070 0.085 0.000 2.343 14 H HA 0.028 4.586 4.556 0.003 0.000 0.303 14 H C 1.525 176.857 175.328 0.006 0.000 1.068 14 H CA 1.472 57.551 56.048 0.052 0.000 1.359 14 H CB 0.318 30.108 29.762 0.047 0.000 1.402 14 H HN 0.296 nan 8.280 nan 0.000 0.515 15 A N 0.810 123.544 122.820 -0.143 0.000 1.933 15 A HA -0.180 4.142 4.320 0.003 0.000 0.218 15 A C 2.738 180.221 177.584 -0.168 0.000 1.175 15 A CA 1.974 53.889 52.037 -0.204 0.000 0.628 15 A CB -0.837 18.121 19.000 -0.070 0.000 0.814 15 A HN 0.642 nan 8.150 nan 0.000 0.444 16 S N -0.136 115.506 115.700 -0.096 0.000 2.402 16 S HA -0.164 4.308 4.470 0.003 0.000 0.229 16 S C 1.422 175.973 174.600 -0.081 0.000 1.021 16 S CA 1.397 59.551 58.200 -0.075 0.000 0.974 16 S CB -0.430 62.748 63.200 -0.036 0.000 0.800 16 S HN 0.528 nan 8.310 nan 0.000 0.484 17 D N 1.387 121.732 120.400 -0.092 0.000 2.123 17 D HA -0.012 4.630 4.640 0.003 0.000 0.200 17 D C 2.212 178.443 176.300 -0.116 0.000 0.976 17 D CA 1.140 55.094 54.000 -0.076 0.000 0.831 17 D CB -0.457 40.324 40.800 -0.032 0.000 0.974 17 D HN 0.334 nan 8.370 nan 0.000 0.469 18 V N 1.431 121.216 119.914 -0.216 0.000 2.255 18 V HA -0.239 3.883 4.120 0.003 0.000 0.247 18 V C 2.585 178.603 176.094 -0.126 0.000 1.051 18 V CA 1.214 63.395 62.300 -0.199 0.000 1.018 18 V CB -0.493 31.154 31.823 -0.293 0.000 0.641 18 V HN 0.119 nan 8.190 nan 0.000 0.445 19 L N -0.319 120.827 121.223 -0.128 0.000 2.042 19 L HA -0.154 4.188 4.340 0.003 0.000 0.210 19 L C 2.225 179.080 176.870 -0.025 0.000 1.076 19 L CA 1.950 56.734 54.840 -0.094 0.000 0.749 19 L CB -0.698 41.287 42.059 -0.122 0.000 0.893 19 L HN 0.364 nan 8.230 nan 0.000 0.432 20 L N -0.378 120.824 121.223 -0.035 0.000 2.042 20 L HA -0.214 4.128 4.340 0.003 0.000 0.210 20 L C 2.146 179.022 176.870 0.010 0.000 1.076 20 L CA 1.831 56.667 54.840 -0.006 0.000 0.749 20 L CB -1.118 40.931 42.059 -0.017 0.000 0.893 20 L HN 0.332 nan 8.230 nan 0.000 0.432 21 N N -0.403 118.290 118.700 -0.012 0.000 2.216 21 N HA -0.083 4.659 4.740 0.003 0.000 0.183 21 N C 1.882 177.404 175.510 0.020 0.000 1.017 21 N CA 1.549 54.596 53.050 -0.006 0.000 0.861 21 N CB -0.317 38.152 38.487 -0.029 0.000 0.986 21 N HN 0.386 nan 8.380 nan 0.000 0.428 22 L N 0.579 121.818 121.223 0.027 0.000 2.083 22 L HA -0.157 4.185 4.340 0.003 0.000 0.209 22 L C 2.011 179.063 176.870 0.304 0.000 1.083 22 L CA 0.967 55.870 54.840 0.104 0.000 0.752 22 L CB -0.409 41.668 42.059 0.030 0.000 0.899 22 L HN 0.151 nan 8.230 nan 0.000 0.433 23 N N 0.237 119.097 118.700 0.267 0.000 2.171 23 N HA -0.139 4.603 4.740 0.003 0.000 0.184 23 N C 1.951 177.473 175.510 0.021 0.000 1.021 23 N CA 1.178 54.319 53.050 0.152 0.000 0.854 23 N CB 0.055 38.614 38.487 0.120 0.000 0.994 23 N HN 0.097 nan 8.380 nan 0.000 0.426 24 R N -0.035 120.486 120.500 0.034 0.000 2.105 24 R HA -0.043 4.299 4.340 0.003 0.000 0.239 24 R C 2.109 178.422 176.300 0.022 0.000 1.135 24 R CA 1.049 57.156 56.100 0.013 0.000 0.967 24 R CB -0.395 29.912 30.300 0.010 0.000 0.861 24 R HN 0.310 nan 8.270 nan 0.000 0.442 25 L N 0.067 121.326 121.223 0.059 0.000 2.012 25 L HA -0.218 4.124 4.340 0.003 0.000 0.210 25 L C 2.799 179.739 176.870 0.116 0.000 1.073 25 L CA 1.499 56.395 54.840 0.094 0.000 0.748 25 L CB -0.574 41.549 42.059 0.107 0.000 0.891 25 L HN 0.247 nan 8.230 nan 0.000 0.431 26 R N 0.359 120.924 120.500 0.109 0.000 2.080 26 R HA -0.162 4.180 4.340 0.003 0.000 0.236 26 R C 2.320 178.540 176.300 -0.132 0.000 1.137 26 R CA 1.983 58.010 56.100 -0.122 0.000 0.943 26 R CB -0.197 29.816 30.300 -0.479 0.000 0.846 26 R HN 0.212 nan 8.270 nan 0.000 0.431 27 S N 0.262 115.898 115.700 -0.106 0.000 2.465 27 S HA -0.083 4.389 4.470 0.003 0.000 0.241 27 S C 1.508 176.079 174.600 -0.047 0.000 1.000 27 S CA 1.200 59.354 58.200 -0.077 0.000 0.964 27 S CB -0.145 63.022 63.200 -0.055 0.000 0.763 27 S HN 0.415 nan 8.310 nan 0.000 0.512 28 R N 0.469 120.951 120.500 -0.030 0.000 2.362 28 R HA 0.140 4.482 4.340 0.003 0.000 0.227 28 R C 0.073 176.364 176.300 -0.016 0.000 0.905 28 R CA 0.390 56.480 56.100 -0.016 0.000 1.067 28 R CB 0.130 30.430 30.300 -0.000 0.000 1.078 28 R HN 0.258 nan 8.270 nan 0.000 0.516 29 D N 0.566 120.948 120.400 -0.031 0.000 2.870 29 D HA -0.183 4.459 4.640 0.003 0.000 0.228 29 D C -0.915 175.386 176.300 0.002 0.000 1.147 29 D CA 0.544 54.523 54.000 -0.035 0.000 0.757 29 D CB -0.908 39.872 40.800 -0.034 0.000 1.091 29 D HN 0.250 nan 8.370 nan 0.000 0.429 30 I N 0.789 121.384 120.570 0.042 0.000 2.325 30 I HA 0.225 4.398 4.170 0.003 0.000 0.291 30 I C 1.430 177.639 176.117 0.152 0.000 1.019 30 I CA -0.723 60.618 61.300 0.068 0.000 1.302 30 I CB 0.942 38.975 38.000 0.054 0.000 1.401 30 I HN 0.149 nan 8.210 nan 0.000 0.485 31 L N 4.177 125.465 121.223 0.108 0.000 3.976 31 L HA -0.223 4.119 4.340 0.003 0.000 0.418 31 L C 0.542 177.562 176.870 0.250 0.000 1.177 31 L CA 0.383 55.309 54.840 0.144 0.000 0.968 31 L CB -1.781 40.337 42.059 0.099 0.000 1.933 31 L HN 0.830 nan 8.230 nan 0.000 0.976 32 T N -3.338 111.260 114.554 0.074 0.000 2.834 32 T HA 0.365 4.717 4.350 0.003 0.000 0.298 32 T C 0.781 175.455 174.700 -0.043 0.000 0.966 32 T CA -0.065 61.944 62.100 -0.150 0.000 1.141 32 T CB 1.270 70.006 68.868 -0.220 0.000 0.905 32 T HN 0.352 nan 8.240 nan 0.000 0.535 33 D N 1.168 121.542 120.400 -0.043 0.000 2.500 33 D HA 0.205 4.847 4.640 0.003 0.000 0.218 33 D C 0.121 176.402 176.300 -0.031 0.000 1.140 33 D CA -0.269 53.717 54.000 -0.023 0.000 0.830 33 D CB 0.215 41.005 40.800 -0.016 0.000 1.055 33 D HN 0.478 nan 8.370 nan 0.000 0.512 34 V N 0.544 120.435 119.914 -0.040 0.000 2.789 34 V HA 0.532 4.654 4.120 0.003 0.000 0.311 34 V C -1.394 174.729 176.094 0.047 0.000 1.073 34 V CA -0.910 61.399 62.300 0.015 0.000 0.921 34 V CB 2.513 34.338 31.823 0.003 0.000 1.009 34 V HN -0.055 nan 8.190 nan 0.000 0.426 35 V N 7.038 127.006 119.914 0.091 0.000 2.334 35 V HA 0.475 4.597 4.120 0.003 0.000 0.281 35 V C -0.326 175.871 176.094 0.172 0.000 1.016 35 V CA -0.625 61.745 62.300 0.116 0.000 0.832 35 V CB 1.433 33.303 31.823 0.078 0.000 0.999 35 V HN 0.601 nan 8.190 nan 0.000 0.439 36 I N 6.114 126.836 120.570 0.254 0.000 2.337 36 I HA 0.268 4.440 4.170 0.003 0.000 0.291 36 I C 0.197 176.468 176.117 0.257 0.000 1.046 36 I CA -0.385 61.073 61.300 0.263 0.000 1.324 36 I CB 1.266 39.475 38.000 0.349 0.000 1.409 36 I HN 0.219 nan 8.210 nan 0.000 0.494 37 V N 8.009 128.005 119.914 0.135 0.000 2.364 37 V HA 0.490 4.612 4.120 0.003 0.000 0.272 37 V C 0.452 176.580 176.094 0.056 0.000 1.036 37 V CA -0.368 61.998 62.300 0.109 0.000 0.880 37 V CB 1.606 33.465 31.823 0.060 0.000 0.991 37 V HN 0.517 nan 8.190 nan 0.000 0.460 41 E N 2.468 122.682 120.200 0.023 0.000 2.349 41 E HA 0.239 4.591 4.350 0.003 0.000 0.265 41 E C -0.760 175.754 176.600 -0.144 0.000 1.064 41 E CA -0.194 56.155 56.400 -0.086 0.000 0.886 41 E CB 1.024 30.679 29.700 -0.076 0.000 1.036 41 E HN 0.103 nan 8.360 nan 0.000 0.413 42 Q N 1.982 121.576 119.800 -0.342 0.000 2.333 42 Q HA 0.385 4.727 4.340 0.003 0.000 0.268 42 Q C -1.253 174.509 176.000 -0.398 0.000 1.007 42 Q CA -0.470 55.203 55.803 -0.216 0.000 0.810 42 Q CB 1.079 29.752 28.738 -0.109 0.000 1.264 42 Q HN 0.375 nan 8.270 nan 0.000 0.452 43 F N 1.050 121.076 119.950 0.125 0.000 2.495 43 F HA 0.522 5.050 4.527 0.003 0.000 0.327 43 F C 0.332 176.180 175.800 0.079 0.000 1.103 43 F CA -0.928 57.153 58.000 0.135 0.000 0.949 43 F CB 1.385 40.565 39.000 0.300 0.000 1.142 43 F HN 0.205 nan 8.300 nan 0.000 0.457 44 R N 1.666 122.260 120.500 0.157 0.000 2.474 44 R HA 0.920 5.262 4.340 0.003 0.000 0.295 44 R C -0.563 175.718 176.300 -0.032 0.000 0.980 44 R CA -0.819 55.300 56.100 0.030 0.000 0.934 44 R CB 1.801 32.067 30.300 -0.056 0.000 1.101 44 R HN 0.845 nan 8.270 nan 0.000 0.469 45 A N 1.282 124.050 122.820 -0.087 0.000 2.593 45 A HA 0.487 4.809 4.320 0.003 0.000 0.304 45 A C -1.523 175.909 177.584 -0.255 0.000 1.233 45 A CA -0.830 51.133 52.037 -0.123 0.000 0.661 45 A CB 1.290 20.342 19.000 0.086 0.000 1.338 45 A HN 0.712 nan 8.150 nan 0.000 0.495 46 H N 0.779 119.924 119.070 0.126 0.000 2.481 46 H HA 0.319 4.876 4.556 0.003 0.000 0.333 46 H C 0.202 175.442 175.328 -0.146 0.000 1.066 46 H CA -0.465 55.578 56.048 -0.009 0.000 1.209 46 H CB 1.751 31.531 29.762 0.030 0.000 1.445 46 H HN 0.716 nan 8.280 nan 0.000 0.488 47 K N 1.015 121.298 120.400 -0.195 0.000 2.127 47 K HA -0.184 4.138 4.320 0.003 0.000 0.208 47 K C 1.911 178.307 176.600 -0.340 0.000 1.047 47 K CA 2.295 58.269 56.287 -0.521 0.000 0.927 47 K CB 0.010 32.008 32.500 -0.838 0.000 0.716 47 K HN 0.664 nan 8.250 nan 0.000 0.450 48 T N -0.852 113.589 114.554 -0.189 0.000 2.684 48 T HA -0.130 4.222 4.350 0.003 0.000 0.267 48 T C 2.080 176.720 174.700 -0.101 0.000 1.036 48 T CA 1.464 63.488 62.100 -0.127 0.000 1.148 48 T CB -0.734 68.071 68.868 -0.105 0.000 0.863 48 T HN -0.049 nan 8.240 nan 0.000 0.436 49 V N 1.679 121.520 119.914 -0.121 0.000 2.343 49 V HA -0.053 4.069 4.120 0.003 0.000 0.247 49 V C 2.805 178.811 176.094 -0.148 0.000 1.051 49 V CA 1.434 63.610 62.300 -0.206 0.000 1.036 49 V CB -0.812 30.767 31.823 -0.406 0.000 0.654 49 V HN 0.432 nan 8.190 nan 0.000 0.451 50 L N -1.110 120.042 121.223 -0.119 0.000 2.017 50 L HA -0.231 4.111 4.340 0.003 0.000 0.208 50 L C 2.535 179.487 176.870 0.136 0.000 1.073 50 L CA 1.871 56.664 54.840 -0.077 0.000 0.745 50 L CB -0.395 41.453 42.059 -0.353 0.000 0.894 50 L HN 0.311 nan 8.230 nan 0.000 0.432 51 M N -0.877 118.802 119.600 0.132 0.000 2.213 51 M HA -0.170 4.312 4.480 0.003 0.000 0.263 51 M C 2.265 178.699 176.300 0.222 0.000 1.062 51 M CA 1.780 57.230 55.300 0.249 0.000 1.105 51 M CB -0.431 32.250 32.600 0.135 0.000 1.385 51 M HN 0.273 nan 8.290 nan 0.000 0.417 52 A N -1.227 121.654 122.820 0.101 0.000 2.067 52 A HA -0.072 4.250 4.320 0.003 0.000 0.217 52 A C 2.030 179.653 177.584 0.065 0.000 1.156 52 A CA 0.985 53.062 52.037 0.068 0.000 0.683 52 A CB -0.642 18.347 19.000 -0.018 0.000 0.808 52 A HN 0.612 nan 8.150 nan 0.000 0.455 53 C N -1.517 117.836 119.300 0.089 0.000 2.791 53 C HA 0.382 4.845 4.460 0.003 0.000 0.288 53 C C 1.266 176.370 174.990 0.190 0.000 1.271 53 C CA 0.434 59.518 59.018 0.111 0.000 1.726 53 C CB -0.433 27.359 27.740 0.086 0.000 2.145 53 C HN 0.449 nan 8.230 nan 0.000 0.572 54 S N 0.064 115.913 115.700 0.248 0.000 2.789 54 S HA 0.480 4.952 4.470 0.003 0.000 0.286 54 S C 0.968 175.703 174.600 0.225 0.000 1.153 54 S CA 0.309 58.663 58.200 0.257 0.000 1.084 54 S CB 0.828 64.274 63.200 0.410 0.000 1.036 54 S HN 0.470 nan 8.310 nan 0.000 0.484 55 G N 3.702 112.582 108.800 0.133 0.000 2.517 55 G HA2 -0.212 3.750 3.960 0.003 0.000 0.222 55 G HA3 -0.212 3.750 3.960 0.003 0.000 0.222 55 G C 1.153 176.101 174.900 0.081 0.000 1.109 55 G CA 1.271 46.427 45.100 0.093 0.000 0.746 55 G HN 0.671 nan 8.290 nan 0.000 0.576 56 L N -0.868 120.338 121.223 -0.030 0.000 2.072 56 L HA 0.270 4.613 4.340 0.003 0.000 0.205 56 L C 2.499 179.295 176.870 -0.124 0.000 1.079 56 L CA 1.340 56.067 54.840 -0.188 0.000 0.752 56 L CB -0.339 41.436 42.059 -0.473 0.000 0.906 56 L HN 0.245 nan 8.230 nan 0.000 0.436 57 F N -2.212 117.791 119.950 0.087 0.000 2.293 57 F HA -0.213 4.316 4.527 0.003 0.000 0.300 57 F C 2.230 178.164 175.800 0.224 0.000 1.086 57 F CA 1.140 59.227 58.000 0.145 0.000 1.375 57 F CB -0.394 38.803 39.000 0.328 0.000 1.045 57 F HN 0.138 nan 8.300 nan 0.000 0.516 58 Y N 0.214 120.678 120.300 0.274 0.000 2.097 58 Y HA -0.365 4.187 4.550 0.003 0.000 0.282 58 Y C 2.796 178.778 175.900 0.138 0.000 1.152 58 Y CA 1.989 60.209 58.100 0.199 0.000 1.136 58 Y CB -0.701 37.830 38.460 0.118 0.000 0.975 58 Y HN 0.022 nan 8.280 nan 0.000 0.498 59 S N -0.014 115.872 115.700 0.311 0.000 2.356 59 S HA -0.210 4.262 4.470 0.003 0.000 0.223 59 S C 1.946 176.557 174.600 0.019 0.000 1.032 59 S CA 1.868 60.168 58.200 0.166 0.000 1.005 59 S CB -0.735 62.517 63.200 0.086 0.000 0.867 59 S HN 0.497 nan 8.310 nan 0.000 0.449 60 I N 0.122 120.649 120.570 -0.071 0.000 2.208 60 I HA -0.164 4.008 4.170 0.003 0.000 0.245 60 I C 1.627 177.590 176.117 -0.256 0.000 1.097 60 I CA 1.515 62.677 61.300 -0.230 0.000 1.363 60 I CB -0.419 37.332 38.000 -0.416 0.000 1.051 60 I HN 0.291 nan 8.210 nan 0.000 0.413 61 F N -0.063 119.911 119.950 0.039 0.000 2.765 61 F HA 0.016 4.545 4.527 0.003 0.000 0.302 61 F C 2.087 177.836 175.800 -0.084 0.000 1.111 61 F CA 0.562 58.555 58.000 -0.012 0.000 1.359 61 F CB -0.081 38.910 39.000 -0.014 0.000 1.097 61 F HN 0.088 nan 8.300 nan 0.000 0.577 62 T N -4.132 110.428 114.554 0.011 0.000 3.085 62 T HA 0.131 4.483 4.350 0.003 0.000 0.264 62 T C -0.003 174.702 174.700 0.009 0.000 1.019 62 T CA -0.386 61.686 62.100 -0.047 0.000 0.910 62 T CB -0.190 68.562 68.868 -0.194 0.000 1.059 62 T HN 0.050 nan 8.240 nan 0.000 0.542 69 L N 0.896 122.206 121.223 0.145 0.000 2.371 69 L HA 0.326 4.668 4.340 0.003 0.000 0.272 69 L C 1.717 178.672 176.870 0.141 0.000 1.124 69 L CA 0.070 54.982 54.840 0.121 0.000 0.816 69 L CB 1.275 43.399 42.059 0.108 0.000 1.129 69 L HN 0.240 nan 8.230 nan 0.000 0.448 70 S N 0.537 116.294 115.700 0.094 0.000 2.562 70 S HA 0.159 4.631 4.470 0.003 0.000 0.221 70 S C 0.371 175.028 174.600 0.095 0.000 0.975 70 S CA -0.248 58.000 58.200 0.080 0.000 0.918 70 S CB -0.034 63.194 63.200 0.047 0.000 0.772 70 S HN 0.262 nan 8.310 nan 0.000 0.531 71 V N 2.741 122.718 119.914 0.106 0.000 2.638 71 V HA 0.550 4.672 4.120 0.003 0.000 0.306 71 V C -0.918 175.249 176.094 0.122 0.000 1.052 71 V CA -0.849 61.515 62.300 0.106 0.000 0.885 71 V CB 1.787 33.653 31.823 0.071 0.000 0.999 71 V HN 0.335 nan 8.190 nan 0.000 0.424 72 I N 4.091 124.747 120.570 0.144 0.000 2.499 72 I HA 0.488 4.660 4.170 0.003 0.000 0.288 72 I C -0.737 175.438 176.117 0.097 0.000 1.048 72 I CA -0.720 60.657 61.300 0.129 0.000 1.062 72 I CB 2.179 40.297 38.000 0.196 0.000 1.238 72 I HN 0.557 nan 8.210 nan 0.000 0.426 73 N N 6.888 125.619 118.700 0.051 0.000 2.438 73 N HA 0.630 5.372 4.740 0.003 0.000 0.282 73 N C -0.378 175.127 175.510 -0.009 0.000 1.037 73 N CA -0.421 52.639 53.050 0.016 0.000 0.942 73 N CB 2.633 41.124 38.487 0.007 0.000 1.136 73 N HN 0.490 nan 8.380 nan 0.000 0.481 82 G N 0.584 109.456 108.800 0.121 0.000 2.440 82 G HA2 -0.233 3.729 3.960 0.003 0.000 0.218 82 G HA3 -0.233 3.729 3.960 0.003 0.000 0.218 82 G C 1.418 176.372 174.900 0.090 0.000 1.154 82 G CA 1.054 46.209 45.100 0.092 0.000 0.767 82 G HN 0.269 nan 8.290 nan 0.000 0.552 83 F N 0.318 120.234 119.950 -0.057 0.000 2.456 83 F HA 0.083 4.613 4.527 0.004 0.000 0.298 83 F C 2.448 178.046 175.800 -0.337 0.000 1.104 83 F CA 0.687 58.582 58.000 -0.176 0.000 1.435 83 F CB -0.199 38.656 39.000 -0.242 0.000 1.078 83 F HN 0.213 nan 8.300 nan 0.000 0.546 84 C N 0.466 119.629 119.300 -0.229 0.000 2.466 84 C HA -0.085 4.378 4.460 0.003 0.000 0.278 84 C C 2.718 177.653 174.990 -0.092 0.000 1.288 84 C CA 1.066 60.023 59.018 -0.102 0.000 1.722 84 C CB -1.282 26.637 27.740 0.299 0.000 2.017 84 C HN 0.559 nan 8.230 nan 0.000 0.488 85 I N 0.576 121.128 120.570 -0.030 0.000 2.163 85 I HA -0.208 3.964 4.170 0.003 0.000 0.243 85 I C 2.350 178.462 176.117 -0.008 0.000 1.085 85 I CA 1.657 62.960 61.300 0.005 0.000 1.347 85 I CB -0.360 37.654 38.000 0.024 0.000 1.044 85 I HN 0.328 nan 8.210 nan 0.000 0.408 86 L N -0.354 120.821 121.223 -0.079 0.000 2.313 86 L HA -0.150 4.192 4.340 0.003 0.000 0.214 86 L C 2.315 179.140 176.870 -0.075 0.000 1.119 86 L CA 0.407 55.224 54.840 -0.039 0.000 0.809 86 L CB -0.205 41.835 42.059 -0.032 0.000 0.933 86 L HN 0.268 nan 8.230 nan 0.000 0.449 87 L N -0.519 120.513 121.223 -0.319 0.000 2.072 87 L HA -0.163 4.179 4.340 0.003 0.000 0.205 87 L C 2.036 178.931 176.870 0.041 0.000 1.079 87 L CA 1.785 56.488 54.840 -0.228 0.000 0.752 87 L CB -0.590 41.212 42.059 -0.427 0.000 0.906 87 L HN 0.168 nan 8.230 nan 0.000 0.436 88 D N -0.533 119.879 120.400 0.020 0.000 2.103 88 D HA -0.289 4.353 4.640 0.003 0.000 0.190 88 D C 2.050 178.420 176.300 0.115 0.000 0.997 88 D CA 1.878 55.924 54.000 0.077 0.000 0.833 88 D CB -0.497 40.340 40.800 0.061 0.000 0.961 88 D HN 0.373 nan 8.370 nan 0.000 0.447 89 F N 1.360 121.316 119.950 0.009 0.000 2.063 89 F HA -0.310 4.219 4.527 0.002 0.000 0.297 89 F C 2.464 178.276 175.800 0.019 0.000 1.099 89 F CA 1.735 59.742 58.000 0.012 0.000 1.220 89 F CB -0.508 38.491 39.000 -0.001 0.000 0.972 89 F HN -0.081 nan 8.300 nan 0.000 0.487 90 M N -1.681 117.886 119.600 -0.054 0.000 2.108 90 M HA -0.268 4.214 4.480 0.003 0.000 0.261 90 M C 1.710 177.837 176.300 -0.287 0.000 1.066 90 M CA 1.882 57.059 55.300 -0.204 0.000 1.107 90 M CB -0.692 31.875 32.600 -0.056 0.000 1.356 90 M HN 0.196 nan 8.290 nan 0.000 0.406 91 Y N -0.861 119.337 120.300 -0.169 0.000 2.457 91 Y HA 0.021 4.573 4.550 0.003 0.000 0.263 91 Y C 2.259 178.079 175.900 -0.134 0.000 1.164 91 Y CA 0.954 58.980 58.100 -0.124 0.000 1.274 91 Y CB 0.216 38.638 38.460 -0.063 0.000 1.097 91 Y HN 0.346 nan 8.280 nan 0.000 0.523 92 T N -6.917 107.606 114.554 -0.051 0.000 2.993 92 T HA 0.123 4.475 4.350 0.003 0.000 0.260 92 T C 0.893 175.503 174.700 -0.150 0.000 0.939 92 T CA 0.513 62.575 62.100 -0.064 0.000 0.886 92 T CB -0.239 68.628 68.868 -0.001 0.000 1.209 92 T HN -0.047 nan 8.240 nan 0.000 0.518 93 S N 0.631 116.104 115.700 -0.379 0.000 3.490 93 S HA -0.154 4.318 4.470 0.003 0.000 0.301 93 S C 0.030 174.637 174.600 0.012 0.000 1.233 93 S CA 0.698 58.639 58.200 -0.432 0.000 0.914 93 S CB -1.634 61.438 63.200 -0.213 0.000 1.047 93 S HN 0.834 nan 8.310 nan 0.000 0.602 94 R N -0.012 120.571 120.500 0.138 0.000 2.480 94 R HA 0.655 4.997 4.340 0.003 0.000 0.306 94 R C -1.055 175.431 176.300 0.311 0.000 0.958 94 R CA -0.756 55.474 56.100 0.218 0.000 0.861 94 R CB 1.275 31.637 30.300 0.103 0.000 1.171 94 R HN 0.102 nan 8.270 nan 0.000 0.445 95 L N 2.769 124.133 121.223 0.235 0.000 2.296 95 L HA 0.395 4.737 4.340 0.003 0.000 0.286 95 L C -0.805 176.104 176.870 0.064 0.000 1.023 95 L CA -0.410 54.497 54.840 0.113 0.000 0.812 95 L CB 1.461 43.503 42.059 -0.029 0.000 1.223 95 L HN 0.524 nan 8.230 nan 0.000 0.421 96 N N 6.029 124.761 118.700 0.053 0.000 2.699 96 N HA 0.344 5.086 4.740 0.003 0.000 0.232 96 N C -1.052 174.473 175.510 0.024 0.000 1.027 96 N CA -0.141 52.932 53.050 0.040 0.000 0.920 96 N CB 1.074 39.588 38.487 0.045 0.000 1.148 96 N HN 0.507 nan 8.380 nan 0.000 0.509 97 L N 2.228 123.460 121.223 0.016 0.000 2.295 97 L HA 0.517 4.859 4.340 0.003 0.000 0.285 97 L C 0.467 177.343 176.870 0.011 0.000 1.035 97 L CA -0.391 54.453 54.840 0.007 0.000 0.806 97 L CB 1.111 43.169 42.059 -0.003 0.000 1.214 97 L HN 0.209 nan 8.230 nan 0.000 0.426 98 R N 1.445 121.951 120.500 0.011 0.000 2.799 98 R HA 0.255 4.597 4.340 0.003 0.000 0.270 98 R C 0.076 176.382 176.300 0.010 0.000 1.010 98 R CA -0.894 55.213 56.100 0.012 0.000 0.916 98 R CB 1.646 31.956 30.300 0.015 0.000 1.228 98 R HN 0.486 nan 8.270 nan 0.000 0.469 99 E N 0.481 120.686 120.200 0.009 0.000 2.085 99 E HA -0.140 4.212 4.350 0.003 0.000 0.194 99 E C 1.788 178.394 176.600 0.011 0.000 0.994 99 E CA 1.740 58.145 56.400 0.008 0.000 0.801 99 E CB -0.226 29.478 29.700 0.008 0.000 0.743 99 E HN 0.853 nan 8.360 nan 0.000 0.453 100 G N 0.889 109.697 108.800 0.013 0.000 2.479 100 G HA2 -0.292 3.670 3.960 0.003 0.000 0.220 100 G HA3 -0.292 3.670 3.960 0.003 0.000 0.220 100 G C 1.254 176.166 174.900 0.020 0.000 1.115 100 G CA 1.414 46.523 45.100 0.016 0.000 0.757 100 G HN 0.440 nan 8.290 nan 0.000 0.560 101 N N -1.110 117.601 118.700 0.020 0.000 2.168 101 N HA 0.115 4.857 4.740 0.003 0.000 0.216 101 N C 1.588 177.109 175.510 0.018 0.000 1.259 101 N CA -0.011 53.053 53.050 0.024 0.000 0.902 101 N CB -0.310 38.195 38.487 0.030 0.000 1.079 101 N HN 0.221 nan 8.380 nan 0.000 0.507 102 I N 0.366 120.943 120.570 0.011 0.000 2.248 102 I HA -0.265 3.907 4.170 0.003 0.000 0.248 102 I C 1.464 177.584 176.117 0.005 0.000 1.107 102 I CA 1.379 62.681 61.300 0.004 0.000 1.373 102 I CB 0.049 38.050 38.000 0.000 0.000 1.055 102 I HN 0.054 nan 8.210 nan 0.000 0.418 103 M N 0.590 120.195 119.600 0.008 0.000 2.086 103 M HA -0.129 4.353 4.480 0.003 0.000 0.261 103 M C 2.529 178.838 176.300 0.014 0.000 1.067 103 M CA 2.015 57.320 55.300 0.009 0.000 1.116 103 M CB -1.858 30.747 32.600 0.008 0.000 1.348 103 M HN 0.423 nan 8.290 nan 0.000 0.407 104 A N -0.209 122.623 122.820 0.020 0.000 1.930 104 A HA -0.029 4.293 4.320 0.003 0.000 0.217 104 A C 2.457 180.064 177.584 0.039 0.000 1.175 104 A CA 1.420 53.475 52.037 0.030 0.000 0.627 104 A CB -0.887 18.137 19.000 0.039 0.000 0.815 104 A HN 0.294 nan 8.150 nan 0.000 0.443 105 V N -0.383 119.549 119.914 0.030 0.000 2.343 105 V HA -0.306 3.816 4.120 0.003 0.000 0.247 105 V C 2.560 178.665 176.094 0.018 0.000 1.051 105 V CA 2.303 64.617 62.300 0.023 0.000 1.036 105 V CB -0.683 31.140 31.823 0.000 0.000 0.654 105 V HN 0.679 nan 8.190 nan 0.000 0.451 106 M N -0.206 119.400 119.600 0.010 0.000 2.132 106 M HA -0.099 4.383 4.480 0.003 0.000 0.263 106 M C 2.254 178.570 176.300 0.026 0.000 1.065 106 M CA 1.893 57.198 55.300 0.008 0.000 1.122 106 M CB -0.305 32.295 32.600 -0.001 0.000 1.365 106 M HN 0.353 nan 8.290 nan 0.000 0.411 107 A N -0.177 122.659 122.820 0.027 0.000 1.884 107 A HA -0.216 4.106 4.320 0.003 0.000 0.219 107 A C 2.051 179.674 177.584 0.065 0.000 1.197 107 A CA 2.622 54.678 52.037 0.032 0.000 0.637 107 A CB -1.394 17.614 19.000 0.013 0.000 0.827 107 A HN 0.585 nan 8.150 nan 0.000 0.450 108 T N -0.237 114.366 114.554 0.081 0.000 2.942 108 T HA 0.206 4.558 4.350 0.003 0.000 0.265 108 T C 2.157 176.961 174.700 0.173 0.000 1.062 108 T CA 1.125 63.312 62.100 0.145 0.000 1.139 108 T CB -0.299 68.674 68.868 0.175 0.000 0.883 108 T HN 0.591 nan 8.240 nan 0.000 0.468 109 A N 1.760 124.641 122.820 0.102 0.000 1.898 109 A HA 0.025 4.347 4.320 0.003 0.000 0.216 109 A C 2.331 179.953 177.584 0.064 0.000 1.181 109 A CA 1.220 53.300 52.037 0.071 0.000 0.620 109 A CB -0.681 18.325 19.000 0.009 0.000 0.819 109 A HN 0.410 nan 8.150 nan 0.000 0.442 110 M N -2.119 117.517 119.600 0.060 0.000 2.080 110 M HA -0.189 4.293 4.480 0.003 0.000 0.260 110 M C 2.296 178.635 176.300 0.066 0.000 1.068 110 M CA 2.254 57.583 55.300 0.047 0.000 1.109 110 M CB -0.595 32.034 32.600 0.048 0.000 1.342 110 M HN 0.612 nan 8.290 nan 0.000 0.405 111 Y N 1.117 121.407 120.300 -0.018 0.000 2.145 111 Y HA -0.138 4.414 4.550 0.003 0.000 0.286 111 Y C 1.846 177.712 175.900 -0.057 0.000 1.145 111 Y CA 1.505 59.581 58.100 -0.040 0.000 1.148 111 Y CB -0.276 38.158 38.460 -0.044 0.000 0.981 111 Y HN 0.079 nan 8.280 nan 0.000 0.507 112 L N 0.633 121.845 121.223 -0.018 0.000 2.633 112 L HA -0.147 4.195 4.340 0.003 0.000 0.235 112 L C 0.743 177.556 176.870 -0.095 0.000 1.163 112 L CA 1.165 55.938 54.840 -0.110 0.000 0.859 112 L CB -0.535 41.592 42.059 0.114 0.000 0.973 112 L HN 0.417 nan 8.230 nan 0.000 0.451 113 Q N -0.950 118.799 119.800 -0.086 0.000 2.506 113 Q HA -0.204 4.138 4.340 0.003 0.000 0.268 113 Q C 0.019 176.032 176.000 0.021 0.000 1.002 113 Q CA 0.607 56.379 55.803 -0.052 0.000 1.052 113 Q CB -1.299 27.395 28.738 -0.074 0.000 1.383 113 Q HN 0.487 nan 8.270 nan 0.000 0.537 114 M N 0.426 120.056 119.600 0.050 0.000 3.028 114 M HA 0.103 4.585 4.480 0.003 0.000 0.296 114 M C 0.988 177.328 176.300 0.066 0.000 1.314 114 M CA -0.096 55.270 55.300 0.111 0.000 1.383 114 M CB 0.742 33.417 32.600 0.124 0.000 1.128 114 M HN 0.049 nan 8.290 nan 0.000 0.544 115 E N 0.732 120.930 120.200 -0.004 0.000 2.153 115 E HA -0.191 4.161 4.350 0.003 0.000 0.194 115 E C 1.198 177.695 176.600 -0.172 0.000 0.988 115 E CA 2.067 58.377 56.400 -0.149 0.000 0.811 115 E CB 0.110 29.643 29.700 -0.279 0.000 0.746 115 E HN 0.667 nan 8.360 nan 0.000 0.466 116 H N -1.357 117.701 119.070 -0.020 0.000 2.395 116 H HA 0.014 4.572 4.556 0.003 0.000 0.299 116 H C 2.032 177.313 175.328 -0.078 0.000 1.070 116 H CA 1.286 57.319 56.048 -0.026 0.000 1.356 116 H CB -0.236 29.533 29.762 0.012 0.000 1.401 116 H HN 0.026 nan 8.280 nan 0.000 0.524 117 V N 0.298 120.207 119.914 -0.009 0.000 2.427 117 V HA -0.201 3.922 4.120 0.003 0.000 0.248 117 V C 2.347 178.384 176.094 -0.095 0.000 1.051 117 V CA 1.181 63.383 62.300 -0.163 0.000 1.048 117 V CB -0.532 31.111 31.823 -0.299 0.000 0.666 117 V HN 0.261 nan 8.190 nan 0.000 0.456 118 V N 0.537 120.416 119.914 -0.058 0.000 2.233 118 V HA -0.329 3.793 4.120 0.003 0.000 0.247 118 V C 2.298 178.366 176.094 -0.044 0.000 1.050 118 V CA 2.477 64.749 62.300 -0.046 0.000 1.010 118 V CB -0.892 30.906 31.823 -0.043 0.000 0.637 118 V HN 0.516 nan 8.190 nan 0.000 0.444 119 D N 0.306 120.677 120.400 -0.048 0.000 2.154 119 D HA -0.206 4.436 4.640 0.003 0.000 0.190 119 D C 2.244 178.527 176.300 -0.029 0.000 1.003 119 D CA 2.272 56.250 54.000 -0.037 0.000 0.849 119 D CB -0.676 40.104 40.800 -0.033 0.000 0.942 119 D HN 0.479 nan 8.370 nan 0.000 0.446 120 T N -0.600 113.934 114.554 -0.035 0.000 2.833 120 T HA -0.138 4.214 4.350 0.003 0.000 0.269 120 T C 2.192 176.870 174.700 -0.036 0.000 1.054 120 T CA 0.982 63.061 62.100 -0.035 0.000 1.135 120 T CB -0.527 68.307 68.868 -0.057 0.000 0.869 120 T HN 0.267 nan 8.240 nan 0.000 0.466 121 C N 1.288 120.563 119.300 -0.041 0.000 2.486 121 C HA 0.086 4.548 4.460 0.003 0.000 0.279 121 C C 2.795 177.773 174.990 -0.020 0.000 1.302 121 C CA 0.039 59.039 59.018 -0.030 0.000 1.720 121 C CB -0.871 26.850 27.740 -0.031 0.000 2.030 121 C HN 0.526 nan 8.230 nan 0.000 0.490 122 R N 0.990 121.477 120.500 -0.021 0.000 2.241 122 R HA -0.099 4.243 4.340 0.003 0.000 0.224 122 R C 1.940 178.232 176.300 -0.013 0.000 1.101 122 R CA 1.028 57.118 56.100 -0.016 0.000 0.995 122 R CB -0.113 30.176 30.300 -0.019 0.000 0.870 122 R HN 0.634 nan 8.270 nan 0.000 0.463 123 K N -0.684 119.709 120.400 -0.013 0.000 2.190 123 K HA 0.037 4.359 4.320 0.003 0.000 0.202 123 K C 2.165 178.761 176.600 -0.007 0.000 1.045 123 K CA 1.088 57.370 56.287 -0.009 0.000 0.976 123 K CB -0.064 32.431 32.500 -0.007 0.000 0.849 123 K HN 0.162 nan 8.250 nan 0.000 0.468 124 F N 1.738 121.683 119.950 -0.008 0.000 2.546 124 F HA 0.043 4.572 4.527 0.003 0.000 0.298 124 F C 1.941 177.738 175.800 -0.004 0.000 1.120 124 F CA 0.850 58.846 58.000 -0.006 0.000 1.456 124 F CB -1.060 37.936 39.000 -0.008 0.000 1.088 124 F HN -0.040 nan 8.300 nan 0.000 0.572 125 I N 0.291 120.858 120.570 -0.006 0.000 2.110 125 I HA -0.193 3.979 4.170 0.003 0.000 0.236 125 I C 2.061 178.176 176.117 -0.002 0.000 1.068 125 I CA 1.908 63.206 61.300 -0.004 0.000 1.333 125 I CB -0.304 37.693 38.000 -0.005 0.000 1.054 125 I HN 0.411 nan 8.210 nan 0.000 0.402 126 K N 0.866 121.265 120.400 -0.003 0.000 3.129 126 K HA 0.601 4.923 4.320 0.003 0.000 0.241 126 K C -0.370 176.229 176.600 -0.001 0.000 1.239 126 K CA -0.245 56.041 56.287 -0.002 0.000 1.239 126 K CB 0.465 32.963 32.500 -0.003 0.000 1.347 126 K HN 0.156 nan 8.250 nan 0.000 0.435 127 A N 0.000 122.820 122.820 -0.001 0.000 2.254 127 A HA 0.000 4.322 4.320 0.003 0.000 0.244 127 A CA 0.000 52.037 52.037 0.000 0.000 0.836 127 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 127 A HN 0.000 nan 8.150 nan 0.000 0.486