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 2v1t_1_B DATA FIRST_RESID 59 DATA SEQUENCE DLKDAEAVQK FFLEEIQLGE ELLAQGDYEK GVDHLTNAIA VCGQPQQLLQ DATA SEQUENCE VLQQTLPPPV FQXLLTKL 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 0.000 176.307 176.300 0.011 0.000 2.045 59 D CA 0.000 54.005 54.000 0.009 0.000 0.868 59 D CB 0.000 40.804 40.800 0.007 0.000 0.688 60 L N 2.101 123.332 121.223 0.014 0.000 2.410 60 L HA 0.323 4.674 4.340 0.019 0.000 0.273 60 L C 0.632 177.513 176.870 0.019 0.000 1.144 60 L CA 0.180 55.031 54.840 0.019 0.000 0.863 60 L CB 0.734 42.806 42.059 0.022 0.000 1.140 60 L HN 0.132 nan 8.230 nan 0.000 0.463 61 K N 3.175 123.586 120.400 0.019 0.000 2.243 61 K HA 0.144 4.475 4.320 0.019 0.000 0.232 61 K C -0.059 176.555 176.600 0.024 0.000 1.237 61 K CA 0.140 56.436 56.287 0.014 0.000 1.161 61 K CB -0.543 31.959 32.500 0.003 0.000 1.505 61 K HN 0.490 nan 8.250 nan 0.000 0.271 62 D N -1.177 119.241 120.400 0.029 0.000 2.692 62 D HA 0.113 4.764 4.640 0.019 0.000 0.290 62 D C 0.834 177.157 176.300 0.038 0.000 1.455 62 D CA -0.287 53.739 54.000 0.043 0.000 0.796 62 D CB 0.027 40.855 40.800 0.047 0.000 1.131 62 D HN 0.054 nan 8.370 nan 0.000 0.467 63 A N 0.640 123.476 122.820 0.028 0.000 1.930 63 A HA -0.065 4.267 4.320 0.019 0.000 0.217 63 A C 1.026 178.627 177.584 0.029 0.000 1.175 63 A CA 0.737 52.788 52.037 0.024 0.000 0.627 63 A CB -0.350 18.659 19.000 0.016 0.000 0.815 63 A HN 0.296 nan 8.150 nan 0.000 0.443 64 E N -0.810 119.409 120.200 0.032 0.000 2.331 64 E HA 0.454 4.815 4.350 0.019 0.000 0.272 64 E C 1.087 177.721 176.600 0.055 0.000 1.036 64 E CA -0.033 56.388 56.400 0.035 0.000 0.864 64 E CB 1.021 30.739 29.700 0.030 0.000 1.035 64 E HN 0.307 nan 8.360 nan 0.000 0.408 65 A N 3.066 125.916 122.820 0.050 0.000 1.948 65 A HA -0.181 4.150 4.320 0.019 0.000 0.220 65 A C 2.090 179.746 177.584 0.119 0.000 1.177 65 A CA 1.595 53.673 52.037 0.068 0.000 0.636 65 A CB -0.529 18.492 19.000 0.034 0.000 0.815 65 A HN 0.490 nan 8.150 nan 0.000 0.449 66 V N -0.340 119.636 119.914 0.103 0.000 2.548 66 V HA -0.261 3.870 4.120 0.019 0.000 0.249 66 V C 2.359 178.595 176.094 0.236 0.000 1.055 66 V CA 2.488 64.890 62.300 0.170 0.000 1.065 66 V CB -0.593 31.290 31.823 0.100 0.000 0.681 66 V HN 0.729 nan 8.190 nan 0.000 0.462 67 Q N -0.203 119.687 119.800 0.150 0.000 2.061 67 Q HA -0.252 4.099 4.340 0.019 0.000 0.204 67 Q C 2.300 178.420 176.000 0.200 0.000 0.984 67 Q CA 2.193 58.085 55.803 0.148 0.000 0.846 67 Q CB -0.233 28.551 28.738 0.077 0.000 0.902 67 Q HN 0.606 nan 8.270 nan 0.000 0.421 68 K N 0.122 120.621 120.400 0.165 0.000 2.032 68 K HA -0.185 4.146 4.320 0.019 0.000 0.209 68 K C 1.881 178.588 176.600 0.179 0.000 1.048 68 K CA 1.471 57.845 56.287 0.145 0.000 0.927 68 K CB -0.329 32.242 32.500 0.118 0.000 0.712 68 K HN 0.135 nan 8.250 nan 0.000 0.441 69 F N 0.927 120.932 119.950 0.091 0.000 2.095 69 F HA -0.256 4.280 4.527 0.014 0.000 0.298 69 F C 2.110 177.975 175.800 0.107 0.000 1.104 69 F CA 1.309 59.360 58.000 0.086 0.000 1.232 69 F CB -0.252 38.801 39.000 0.089 0.000 0.987 69 F HN -0.033 nan 8.300 nan 0.000 0.475 70 F N 0.857 120.826 119.950 0.030 0.000 2.095 70 F HA -0.222 4.312 4.527 0.012 0.000 0.298 70 F C 1.891 177.625 175.800 -0.110 0.000 1.104 70 F CA 1.901 59.865 58.000 -0.059 0.000 1.232 70 F CB -0.603 38.423 39.000 0.044 0.000 0.987 70 F HN -0.064 nan 8.300 nan 0.000 0.475 71 L N -0.005 121.239 121.223 0.036 0.000 2.046 71 L HA -0.206 4.145 4.340 0.019 0.000 0.208 71 L C 2.393 179.156 176.870 -0.177 0.000 1.077 71 L CA 1.738 56.544 54.840 -0.057 0.000 0.747 71 L CB -0.891 41.209 42.059 0.068 0.000 0.896 71 L HN 0.164 nan 8.230 nan 0.000 0.432 72 E N -0.188 119.912 120.200 -0.166 0.000 2.070 72 E HA -0.235 4.126 4.350 0.019 0.000 0.197 72 E C 2.212 178.619 176.600 -0.321 0.000 1.004 72 E CA 1.303 57.579 56.400 -0.208 0.000 0.805 72 E CB 0.000 29.599 29.700 -0.169 0.000 0.744 72 E HN 0.387 nan 8.360 nan 0.000 0.451 73 E N 0.611 120.528 120.200 -0.472 0.000 2.072 73 E HA -0.166 4.195 4.350 0.019 0.000 0.191 73 E C 2.382 178.775 176.600 -0.346 0.000 0.985 73 E CA 0.965 57.085 56.400 -0.465 0.000 0.801 73 E CB -0.328 28.992 29.700 -0.633 0.000 0.750 73 E HN 0.488 nan 8.360 nan 0.000 0.452 74 I N -0.769 119.542 120.570 -0.431 0.000 2.208 74 I HA -0.303 3.879 4.170 0.019 0.000 0.245 74 I C 2.605 178.596 176.117 -0.210 0.000 1.097 74 I CA 1.704 62.801 61.300 -0.337 0.000 1.363 74 I CB -0.515 37.218 38.000 -0.444 0.000 1.051 74 I HN 0.019 nan 8.210 nan 0.000 0.413 75 Q N 1.080 120.760 119.800 -0.201 0.000 2.046 75 Q HA -0.161 4.190 4.340 0.019 0.000 0.200 75 Q C 2.501 178.410 176.000 -0.151 0.000 0.975 75 Q CA 1.663 57.379 55.803 -0.144 0.000 0.836 75 Q CB -0.030 28.635 28.738 -0.122 0.000 0.896 75 Q HN 0.684 nan 8.270 nan 0.000 0.428 76 L N -0.101 120.998 121.223 -0.206 0.000 2.046 76 L HA -0.099 4.252 4.340 0.019 0.000 0.208 76 L C 2.187 178.944 176.870 -0.187 0.000 1.077 76 L CA 1.526 56.219 54.840 -0.246 0.000 0.747 76 L CB -0.769 41.032 42.059 -0.429 0.000 0.896 76 L HN 0.460 nan 8.230 nan 0.000 0.432 77 G N -0.783 107.935 108.800 -0.136 0.000 2.446 77 G HA2 -0.330 3.641 3.960 0.019 0.000 0.217 77 G HA3 -0.330 3.641 3.960 0.019 0.000 0.217 77 G C 1.336 176.215 174.900 -0.035 0.000 1.168 77 G CA 0.767 45.855 45.100 -0.021 0.000 0.771 77 G HN 0.309 nan 8.290 nan 0.000 0.551 78 E N 0.673 120.838 120.200 -0.060 0.000 2.077 78 E HA -0.042 4.319 4.350 0.019 0.000 0.193 78 E C 2.511 179.078 176.600 -0.056 0.000 0.989 78 E CA 1.103 57.475 56.400 -0.046 0.000 0.800 78 E CB -0.231 29.438 29.700 -0.051 0.000 0.746 78 E HN 0.624 nan 8.360 nan 0.000 0.452 79 E N -0.486 119.670 120.200 -0.073 0.000 2.051 79 E HA -0.187 4.174 4.350 0.019 0.000 0.192 79 E C 1.841 178.393 176.600 -0.079 0.000 0.991 79 E CA 0.861 57.217 56.400 -0.074 0.000 0.799 79 E CB -0.091 29.559 29.700 -0.084 0.000 0.748 79 E HN 0.113 nan 8.360 nan 0.000 0.449 80 L N 0.573 121.749 121.223 -0.077 0.000 2.093 80 L HA -0.142 4.209 4.340 0.019 0.000 0.208 80 L C 2.157 178.948 176.870 -0.132 0.000 1.085 80 L CA 1.414 56.207 54.840 -0.078 0.000 0.755 80 L CB -0.662 41.383 42.059 -0.024 0.000 0.904 80 L HN 0.193 nan 8.230 nan 0.000 0.435 81 L N -1.093 120.061 121.223 -0.115 0.000 2.046 81 L HA -0.211 4.140 4.340 0.019 0.000 0.208 81 L C 2.570 179.304 176.870 -0.227 0.000 1.077 81 L CA 1.222 55.955 54.840 -0.179 0.000 0.747 81 L CB -0.719 41.321 42.059 -0.031 0.000 0.896 81 L HN 0.271 nan 8.230 nan 0.000 0.432 82 A N -0.633 122.111 122.820 -0.127 0.000 2.019 82 A HA -0.213 4.118 4.320 0.019 0.000 0.219 82 A C 2.059 179.570 177.584 -0.122 0.000 1.164 82 A CA 1.308 53.287 52.037 -0.098 0.000 0.644 82 A CB -0.327 18.636 19.000 -0.062 0.000 0.805 82 A HN 0.529 nan 8.150 nan 0.000 0.449 83 Q N -1.620 118.092 119.800 -0.148 0.000 2.403 83 Q HA 0.280 4.631 4.340 0.019 0.000 0.203 83 Q C 1.040 176.921 176.000 -0.198 0.000 0.932 83 Q CA 0.299 56.021 55.803 -0.135 0.000 0.945 83 Q CB 0.187 28.863 28.738 -0.103 0.000 1.045 83 Q HN 0.834 nan 8.270 nan 0.000 0.511 84 G N 1.543 110.117 108.800 -0.378 0.000 2.148 84 G HA2 -0.228 3.743 3.960 0.019 0.000 0.254 84 G HA3 -0.228 3.743 3.960 0.019 0.000 0.254 84 G C -0.178 174.408 174.900 -0.525 0.000 0.981 84 G CA 0.156 44.885 45.100 -0.618 0.000 0.670 84 G HN 0.323 nan 8.290 nan 0.000 0.528 85 D N -0.065 120.123 120.400 -0.355 0.000 2.619 85 D HA 0.394 5.045 4.640 0.019 0.000 0.224 85 D C 1.236 177.464 176.300 -0.119 0.000 1.133 85 D CA -0.465 53.440 54.000 -0.157 0.000 1.017 85 D CB -0.127 40.626 40.800 -0.079 0.000 1.077 85 D HN 0.395 nan 8.370 nan 0.000 0.503 86 Y N 0.694 121.001 120.300 0.011 0.000 2.220 86 Y HA -0.110 4.451 4.550 0.018 0.000 0.291 86 Y C 2.403 178.305 175.900 0.003 0.000 1.129 86 Y CA 0.869 58.975 58.100 0.010 0.000 1.161 86 Y CB -0.065 38.400 38.460 0.008 0.000 0.997 86 Y HN 0.335 nan 8.280 nan 0.000 0.522 87 E N 1.066 121.361 120.200 0.159 0.000 2.038 87 E HA -0.271 4.091 4.350 0.019 0.000 0.195 87 E C 1.807 178.426 176.600 0.031 0.000 1.000 87 E CA 1.850 58.293 56.400 0.072 0.000 0.803 87 E CB -0.132 29.597 29.700 0.048 0.000 0.750 87 E HN 0.432 nan 8.360 nan 0.000 0.448 88 K N -0.220 120.199 120.400 0.030 0.000 2.103 88 K HA -0.037 4.295 4.320 0.019 0.000 0.204 88 K C 2.238 178.878 176.600 0.066 0.000 1.052 88 K CA 0.924 57.219 56.287 0.013 0.000 0.945 88 K CB -0.263 32.274 32.500 0.061 0.000 0.722 88 K HN 0.283 nan 8.250 nan 0.000 0.443 89 G N 1.023 109.874 108.800 0.085 0.000 2.418 89 G HA2 -0.221 3.750 3.960 0.019 0.000 0.217 89 G HA3 -0.221 3.750 3.960 0.019 0.000 0.217 89 G C 1.573 176.518 174.900 0.074 0.000 1.158 89 G CA 0.693 45.850 45.100 0.095 0.000 0.771 89 G HN 0.085 nan 8.290 nan 0.000 0.545 90 V N 1.275 121.223 119.914 0.057 0.000 2.343 90 V HA -0.152 3.979 4.120 0.019 0.000 0.247 90 V C 2.604 178.687 176.094 -0.019 0.000 1.051 90 V CA 2.133 64.451 62.300 0.030 0.000 1.036 90 V CB -0.411 31.431 31.823 0.031 0.000 0.654 90 V HN 0.270 nan 8.190 nan 0.000 0.451 91 D N -0.877 119.482 120.400 -0.069 0.000 2.116 91 D HA -0.186 4.465 4.640 0.019 0.000 0.193 91 D C 2.108 178.288 176.300 -0.199 0.000 0.998 91 D CA 1.521 55.426 54.000 -0.158 0.000 0.836 91 D CB -0.348 40.301 40.800 -0.251 0.000 0.951 91 D HN 0.522 nan 8.370 nan 0.000 0.449 92 H N -0.333 118.719 119.070 -0.030 0.000 2.389 92 H HA -0.040 4.528 4.556 0.019 0.000 0.299 92 H C 2.157 177.420 175.328 -0.108 0.000 1.081 92 H CA 0.461 56.462 56.048 -0.079 0.000 1.345 92 H CB -0.164 29.532 29.762 -0.109 0.000 1.393 92 H HN 0.101 nan 8.280 nan 0.000 0.520 93 L N 0.885 122.122 121.223 0.023 0.000 2.083 93 L HA -0.136 4.215 4.340 0.019 0.000 0.209 93 L C 2.744 179.611 176.870 -0.004 0.000 1.083 93 L CA 2.083 56.912 54.840 -0.017 0.000 0.752 93 L CB -1.335 40.730 42.059 0.011 0.000 0.899 93 L HN 0.423 nan 8.230 nan 0.000 0.433 94 T N -4.275 110.279 114.554 0.001 0.000 2.951 94 T HA -0.085 4.276 4.350 0.019 0.000 0.268 94 T C 1.788 176.520 174.700 0.053 0.000 1.073 94 T CA 0.808 62.918 62.100 0.016 0.000 1.134 94 T CB -0.319 68.544 68.868 -0.008 0.000 0.884 94 T HN 0.186 nan 8.240 nan 0.000 0.479 95 N N 2.470 121.205 118.700 0.058 0.000 2.069 95 N HA 0.017 4.768 4.740 0.019 0.000 0.191 95 N C 2.278 177.909 175.510 0.201 0.000 1.031 95 N CA 1.695 54.843 53.050 0.163 0.000 0.852 95 N CB -0.896 37.718 38.487 0.211 0.000 1.018 95 N HN 0.610 nan 8.380 nan 0.000 0.423 96 A N 1.202 124.051 122.820 0.049 0.000 1.877 96 A HA -0.055 4.276 4.320 0.019 0.000 0.216 96 A C 2.369 180.130 177.584 0.295 0.000 1.186 96 A CA 0.948 53.026 52.037 0.068 0.000 0.620 96 A CB -0.739 18.047 19.000 -0.357 0.000 0.822 96 A HN 0.226 nan 8.150 nan 0.000 0.443 97 I N -0.059 120.622 120.570 0.186 0.000 2.264 97 I HA -0.306 3.876 4.170 0.019 0.000 0.248 97 I C 2.860 179.077 176.117 0.167 0.000 1.111 97 I CA 1.073 62.486 61.300 0.189 0.000 1.382 97 I CB -0.261 37.809 38.000 0.117 0.000 1.060 97 I HN 0.356 nan 8.210 nan 0.000 0.418 98 A N 0.291 123.204 122.820 0.154 0.000 2.070 98 A HA -0.123 4.208 4.320 0.019 0.000 0.220 98 A C 2.090 179.758 177.584 0.139 0.000 1.159 98 A CA 1.795 53.910 52.037 0.129 0.000 0.656 98 A CB -0.701 18.371 19.000 0.120 0.000 0.800 98 A HN 0.424 nan 8.150 nan 0.000 0.453 99 V N -4.537 115.500 119.914 0.204 0.000 3.483 99 V HA 0.270 4.402 4.120 0.019 0.000 0.301 99 V C 0.633 176.794 176.094 0.112 0.000 1.389 99 V CA -0.209 62.197 62.300 0.178 0.000 1.101 99 V CB -1.079 30.910 31.823 0.277 0.000 0.971 99 V HN 0.459 nan 8.190 nan 0.000 0.434 100 C N 1.788 121.151 119.300 0.106 0.000 2.264 100 C HA 0.769 5.240 4.460 0.019 0.000 0.324 100 C C 2.026 177.027 174.990 0.019 0.000 1.267 100 C CA 0.345 59.374 59.018 0.018 0.000 1.618 100 C CB 0.081 27.862 27.740 0.069 0.000 2.278 100 C HN 0.636 nan 8.230 nan 0.000 0.499 101 G N 3.276 112.069 108.800 -0.011 0.000 2.408 101 G HA2 -0.066 3.905 3.960 0.019 0.000 0.217 101 G HA3 -0.066 3.905 3.960 0.019 0.000 0.217 101 G C 0.732 175.634 174.900 0.004 0.000 1.150 101 G CA 0.859 45.959 45.100 -0.001 0.000 0.776 101 G HN 0.660 nan 8.290 nan 0.000 0.542 102 Q N 0.449 120.247 119.800 -0.002 0.000 2.798 102 Q HA 0.334 4.685 4.340 0.019 0.000 0.250 102 Q C -2.182 173.830 176.000 0.020 0.000 1.006 102 Q CA -2.087 53.721 55.803 0.008 0.000 0.759 102 Q CB 1.899 30.637 28.738 0.000 0.000 1.201 102 Q HN 0.181 nan 8.270 nan 0.000 0.486 103 P HA 0.004 nan 4.420 nan 0.000 0.255 103 P C 0.590 177.933 177.300 0.071 0.000 1.357 103 P CA 0.057 63.197 63.100 0.068 0.000 0.839 103 P CB 0.542 32.296 31.700 0.090 0.000 1.356 104 Q N 1.088 120.919 119.800 0.053 0.000 2.030 104 Q HA -0.222 4.129 4.340 0.019 0.000 0.204 104 Q C 2.082 178.115 176.000 0.055 0.000 0.986 104 Q CA 1.796 57.631 55.803 0.053 0.000 0.843 104 Q CB -0.232 28.528 28.738 0.037 0.000 0.904 104 Q HN 0.292 nan 8.270 nan 0.000 0.420 105 Q N -0.160 119.668 119.800 0.046 0.000 2.119 105 Q HA -0.145 4.206 4.340 0.019 0.000 0.201 105 Q C 2.184 178.220 176.000 0.060 0.000 0.972 105 Q CA 1.090 56.919 55.803 0.042 0.000 0.847 105 Q CB -0.077 28.680 28.738 0.032 0.000 0.903 105 Q HN 0.355 nan 8.270 nan 0.000 0.433 106 L N 0.682 121.956 121.223 0.086 0.000 2.046 106 L HA -0.166 4.185 4.340 0.019 0.000 0.208 106 L C 1.918 178.862 176.870 0.124 0.000 1.077 106 L CA 1.593 56.505 54.840 0.119 0.000 0.747 106 L CB -0.436 41.726 42.059 0.172 0.000 0.896 106 L HN 0.192 nan 8.230 nan 0.000 0.432 107 L N -1.063 120.241 121.223 0.136 0.000 2.046 107 L HA -0.255 4.096 4.340 0.019 0.000 0.208 107 L C 2.668 179.617 176.870 0.132 0.000 1.077 107 L CA 1.433 56.392 54.840 0.197 0.000 0.747 107 L CB -0.525 41.653 42.059 0.198 0.000 0.896 107 L HN 0.413 nan 8.230 nan 0.000 0.432 108 Q N -0.738 119.098 119.800 0.059 0.000 2.084 108 Q HA -0.190 4.161 4.340 0.019 0.000 0.202 108 Q C 2.315 178.282 176.000 -0.056 0.000 0.978 108 Q CA 1.598 57.392 55.803 -0.015 0.000 0.844 108 Q CB -0.063 28.675 28.738 0.001 0.000 0.898 108 Q HN 0.360 nan 8.270 nan 0.000 0.426 109 V N 0.552 120.460 119.914 -0.010 0.000 2.453 109 V HA -0.207 3.924 4.120 0.019 0.000 0.247 109 V C 2.088 178.162 176.094 -0.033 0.000 1.048 109 V CA 0.916 63.206 62.300 -0.017 0.000 1.049 109 V CB -0.341 31.492 31.823 0.017 0.000 0.672 109 V HN 0.305 nan 8.190 nan 0.000 0.457 110 L N 0.876 122.107 121.223 0.012 0.000 2.012 110 L HA -0.218 4.133 4.340 0.019 0.000 0.210 110 L C 2.730 179.498 176.870 -0.170 0.000 1.073 110 L CA 2.488 57.363 54.840 0.057 0.000 0.748 110 L CB -1.319 40.897 42.059 0.262 0.000 0.891 110 L HN 0.668 nan 8.230 nan 0.000 0.431 111 Q N -1.924 117.516 119.800 -0.600 0.000 2.291 111 Q HA -0.181 4.170 4.340 0.019 0.000 0.205 111 Q C 1.798 177.490 176.000 -0.514 0.000 0.970 111 Q CA 1.200 56.259 55.803 -1.240 0.000 0.876 111 Q CB -0.386 27.466 28.738 -1.477 0.000 0.935 111 Q HN 0.481 nan 8.270 nan 0.000 0.455 112 Q N 0.457 120.089 119.800 -0.281 0.000 2.245 112 Q HA -0.053 4.298 4.340 0.019 0.000 0.201 112 Q C 1.738 177.677 176.000 -0.102 0.000 0.955 112 Q CA 1.889 57.598 55.803 -0.155 0.000 0.870 112 Q CB 0.351 29.030 28.738 -0.098 0.000 0.945 112 Q HN 0.750 nan 8.270 nan 0.000 0.461 113 T N -3.135 111.369 114.554 -0.083 0.000 2.990 113 T HA 0.272 4.633 4.350 0.019 0.000 0.249 113 T C 0.973 175.672 174.700 -0.003 0.000 1.039 113 T CA -0.179 61.903 62.100 -0.030 0.000 1.036 113 T CB 0.124 68.986 68.868 -0.010 0.000 0.994 113 T HN -0.078 nan 8.240 nan 0.000 0.489 114 L N 2.347 123.572 121.223 0.004 0.000 2.357 114 L HA 0.490 4.841 4.340 0.019 0.000 0.273 114 L C -2.364 174.537 176.870 0.051 0.000 1.080 114 L CA -2.647 52.234 54.840 0.068 0.000 0.803 114 L CB 0.775 42.937 42.059 0.171 0.000 1.174 114 L HN -0.028 nan 8.230 nan 0.000 0.443 115 P HA 0.098 nan 4.420 nan 0.000 0.268 115 P C -2.158 175.181 177.300 0.065 0.000 1.205 115 P CA -1.090 62.036 63.100 0.045 0.000 0.771 115 P CB 0.191 31.913 31.700 0.036 0.000 0.858 116 P HA -0.146 nan 4.420 nan 0.000 0.216 116 P C -1.276 176.081 177.300 0.094 0.000 1.153 116 P CA 2.289 65.442 63.100 0.087 0.000 0.858 116 P CB -1.546 30.181 31.700 0.045 0.000 0.789 117 P HA -0.082 nan 4.420 nan 0.000 0.218 117 P C 1.534 178.825 177.300 -0.016 0.000 1.149 117 P CA 0.971 64.067 63.100 -0.008 0.000 0.817 117 P CB -0.445 31.221 31.700 -0.058 0.000 0.785 118 V N -1.060 118.852 119.914 -0.002 0.000 2.427 118 V HA -0.208 3.923 4.120 0.019 0.000 0.248 118 V C 2.169 178.315 176.094 0.087 0.000 1.051 118 V CA 1.445 63.757 62.300 0.020 0.000 1.048 118 V CB -1.317 30.547 31.823 0.068 0.000 0.666 118 V HN -0.008 nan 8.190 nan 0.000 0.456 119 F N 0.573 120.519 119.950 -0.008 0.000 2.171 119 F HA -0.105 4.430 4.527 0.012 0.000 0.300 119 F C 1.853 177.651 175.800 -0.004 0.000 1.090 119 F CA 1.021 59.021 58.000 0.000 0.000 1.293 119 F CB -0.190 38.811 39.000 0.002 0.000 1.013 119 F HN 0.151 nan 8.300 nan 0.000 0.486 123 L N 0.891 121.890 121.223 -0.372 0.000 2.046 123 L HA -0.152 4.199 4.340 0.019 0.000 0.208 123 L C 2.457 179.236 176.870 -0.152 0.000 1.077 123 L CA 2.243 56.910 54.840 -0.288 0.000 0.747 123 L CB -0.828 41.051 42.059 -0.300 0.000 0.896 123 L HN 0.615 nan 8.230 nan 0.000 0.432 124 T N -3.116 111.364 114.554 -0.123 0.000 2.915 124 T HA -0.165 4.196 4.350 0.019 0.000 0.269 124 T C 1.635 176.297 174.700 -0.064 0.000 1.071 124 T CA 0.888 62.942 62.100 -0.077 0.000 1.132 124 T CB -0.146 68.686 68.868 -0.060 0.000 0.878 124 T HN 0.279 nan 8.240 nan 0.000 0.479 125 K N 0.300 120.656 120.400 -0.073 0.000 2.374 125 K HA 0.372 4.703 4.320 0.019 0.000 0.196 125 K C 0.675 177.247 176.600 -0.048 0.000 1.023 125 K CA -0.327 55.928 56.287 -0.054 0.000 1.103 125 K CB 0.016 32.486 32.500 -0.052 0.000 0.848 125 K HN 0.384 nan 8.250 nan 0.000 0.528 126 L N 0.000 121.188 121.223 -0.059 0.000 0.000 126 L HA 0.000 4.351 4.340 0.019 0.000 0.000 126 L CA 0.000 54.816 54.840 -0.041 0.000 0.000 126 L CB 0.000 42.030 42.059 -0.048 0.000 0.000 126 L HN 0.000 nan 8.230 nan 0.000 0.000