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 1vs6_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.370 176.300 0.116 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 Y N 1.389 121.681 120.300 -0.013 0.000 2.245 2 Y HA 0.670 5.220 4.550 0.000 0.000 0.355 2 Y C 0.816 176.711 175.900 -0.007 0.000 1.278 2 Y CA -0.060 58.033 58.100 -0.012 0.000 1.593 2 Y CB 0.334 38.790 38.460 -0.006 0.000 1.393 2 Y HN 0.849 nan 8.280 nan 0.000 0.662 3 A N -0.633 122.282 122.820 0.158 0.000 2.456 3 A HA 0.665 4.985 4.320 0.000 0.000 0.294 3 A C -1.654 176.009 177.584 0.132 0.000 1.057 3 A CA -0.112 51.994 52.037 0.114 0.000 0.623 3 A CB 0.981 20.040 19.000 0.099 0.000 1.338 3 A HN 0.737 nan 8.150 nan 0.000 0.464 4 V N -0.827 119.243 119.914 0.259 0.000 3.300 4 V HA 0.883 5.003 4.120 0.000 0.000 0.289 4 V C -1.979 174.313 176.094 0.330 0.000 1.533 4 V CA 0.085 62.577 62.300 0.320 0.000 1.059 4 V CB 2.163 34.057 31.823 0.118 0.000 1.161 4 V HN 2.355 nan 8.190 nan 0.000 0.462 5 F N 0.655 120.540 119.950 -0.109 0.000 3.032 5 F HA 0.433 4.960 4.527 0.000 0.000 0.331 5 F C -0.416 175.252 175.800 -0.220 0.000 1.125 5 F CA -0.161 57.615 58.000 -0.372 0.000 0.873 5 F CB 1.205 39.591 39.000 -1.024 0.000 1.374 5 F HN 0.599 nan 8.300 nan 0.000 0.452 6 Q N 0.979 119.917 119.800 -1.436 0.000 3.081 6 Q HA 0.469 4.809 4.340 0.000 0.000 0.219 6 Q C -0.524 174.988 176.000 -0.813 0.000 1.169 6 Q CA 0.087 55.356 55.803 -0.890 0.000 0.309 6 Q CB 0.189 28.527 28.738 -0.667 0.000 5.821 6 Q HN 1.210 nan 8.270 nan 0.000 0.320 7 S N -0.879 114.429 115.700 -0.654 0.000 3.179 7 S HA -0.087 4.383 4.470 0.000 0.000 0.739 7 S C 0.491 175.008 174.600 -0.138 0.000 0.754 7 S CA 0.383 58.434 58.200 -0.248 0.000 1.436 7 S CB -2.083 61.135 63.200 0.030 0.000 1.035 7 S HN 1.414 nan 8.310 nan 0.000 0.743 8 G N 2.101 110.839 108.800 -0.103 0.000 2.379 8 G HA2 0.363 4.323 3.960 0.000 0.000 0.297 8 G HA3 0.363 4.323 3.960 0.000 0.000 0.297 8 G C 1.391 176.235 174.900 -0.093 0.000 1.004 8 G CA 0.955 46.005 45.100 -0.084 0.000 0.921 8 G HN 3.094 nan 8.290 nan 0.000 0.511 9 G N -1.727 107.006 108.800 -0.111 0.000 2.528 9 G HA2 0.246 4.206 3.960 0.000 0.000 0.681 9 G HA3 0.246 4.206 3.960 0.000 0.000 0.681 9 G C -0.155 174.673 174.900 -0.120 0.000 1.340 9 G CA 0.250 45.294 45.100 -0.094 0.000 0.855 9 G HN 0.901 nan 8.290 nan 0.000 0.649 10 K N 0.300 120.640 120.400 -0.099 0.000 3.225 10 K HA 0.158 4.478 4.320 0.000 0.000 0.282 10 K C 1.034 177.627 176.600 -0.012 0.000 1.060 10 K CA -0.105 56.124 56.287 -0.097 0.000 1.186 10 K CB -0.001 32.461 32.500 -0.065 0.000 1.214 10 K HN 0.474 nan 8.250 nan 0.000 0.428 11 Q N 1.260 121.065 119.800 0.008 0.000 2.489 11 Q HA -0.077 4.263 4.340 0.000 0.000 0.231 11 Q C -0.946 175.191 176.000 0.228 0.000 1.273 11 Q CA 1.035 56.879 55.803 0.069 0.000 0.898 11 Q CB -0.157 28.603 28.738 0.037 0.000 1.545 11 Q HN 0.448 nan 8.270 nan 0.000 0.538 12 H N 2.705 121.778 119.070 0.004 0.000 3.606 12 H HA 0.076 4.632 4.556 0.000 0.000 0.271 12 H C 0.777 176.091 175.328 -0.023 0.000 1.145 12 H CA -0.264 55.801 56.048 0.029 0.000 1.059 12 H CB 0.623 30.450 29.762 0.108 0.000 2.988 12 H HN 0.409 nan 8.280 nan 0.000 0.767 13 R N 1.033 121.533 120.500 0.000 0.000 2.113 13 R HA -0.051 4.289 4.340 0.000 0.000 0.231 13 R C 0.663 176.844 176.300 -0.198 0.000 1.129 13 R CA 1.056 57.099 56.100 -0.095 0.000 0.915 13 R CB -0.522 29.724 30.300 -0.091 0.000 0.837 13 R HN 0.056 nan 8.270 nan 0.000 0.430 14 V N 1.025 120.837 119.914 -0.171 0.000 3.209 14 V HA -0.123 3.997 4.120 0.000 0.000 0.305 14 V C 1.916 177.918 176.094 -0.154 0.000 1.127 14 V CA 0.712 62.906 62.300 -0.177 0.000 1.235 14 V CB 1.004 32.763 31.823 -0.107 0.000 0.987 14 V HN 0.519 nan 8.190 nan 0.000 0.499 15 S N 2.189 117.854 115.700 -0.059 0.000 2.499 15 S HA -0.148 4.322 4.470 0.000 0.000 0.206 15 S C 1.524 176.095 174.600 -0.048 0.000 1.165 15 S CA 1.751 59.977 58.200 0.043 0.000 1.503 15 S CB -0.196 63.103 63.200 0.165 0.000 1.004 15 S HN 0.922 nan 8.310 nan 0.000 0.385 16 E N -0.440 119.745 120.200 -0.026 0.000 2.075 16 E HA 0.304 4.654 4.350 0.000 0.000 0.193 16 E C 1.950 178.513 176.600 -0.062 0.000 0.950 16 E CA 0.544 56.913 56.400 -0.052 0.000 0.859 16 E CB -1.201 28.487 29.700 -0.020 0.000 0.846 16 E HN 0.730 nan 8.360 nan 0.000 0.467 17 G N 2.185 110.965 108.800 -0.033 0.000 2.271 17 G HA2 -0.420 3.540 3.960 0.000 0.000 0.277 17 G HA3 -0.420 3.540 3.960 0.000 0.000 0.277 17 G C 0.185 175.063 174.900 -0.036 0.000 1.004 17 G CA 1.048 46.129 45.100 -0.032 0.000 0.679 17 G HN 0.408 nan 8.290 nan 0.000 0.540 18 Q N -1.176 118.599 119.800 -0.042 0.000 2.382 18 Q HA -0.186 4.154 4.340 0.000 0.000 0.345 18 Q C -0.126 175.851 176.000 -0.038 0.000 1.281 18 Q CA 1.710 57.491 55.803 -0.036 0.000 1.011 18 Q CB -2.603 26.121 28.738 -0.023 0.000 1.113 18 Q HN 1.041 nan 8.270 nan 0.000 0.299 19 T N -0.152 114.375 114.554 -0.046 0.000 2.887 19 T HA 0.618 4.968 4.350 0.000 0.000 0.288 19 T C 0.441 175.119 174.700 -0.036 0.000 1.021 19 T CA -0.087 61.989 62.100 -0.040 0.000 1.000 19 T CB 1.561 70.403 68.868 -0.043 0.000 1.034 19 T HN 0.453 nan 8.240 nan 0.000 0.467 20 V N 3.694 123.584 119.914 -0.039 0.000 3.332 20 V HA 0.451 4.571 4.120 0.000 0.000 0.305 20 V C 0.753 176.818 176.094 -0.049 0.000 1.114 20 V CA -0.025 62.245 62.300 -0.050 0.000 1.194 20 V CB -0.156 31.635 31.823 -0.053 0.000 1.027 20 V HN 1.042 nan 8.190 nan 0.000 0.492 21 R N 0.598 121.056 120.500 -0.070 0.000 3.519 21 R HA 0.637 4.977 4.340 0.000 0.000 0.158 21 R C -0.318 175.908 176.300 -0.123 0.000 0.806 21 R CA -1.000 55.061 56.100 -0.064 0.000 0.586 21 R CB 0.378 30.676 30.300 -0.004 0.000 1.172 21 R HN 0.526 nan 8.270 nan 0.000 0.358 22 L N 0.972 122.140 121.223 -0.093 0.000 2.945 22 L HA 0.402 4.742 4.340 0.000 0.000 0.171 22 L C -0.005 176.813 176.870 -0.086 0.000 1.669 22 L CA -0.630 54.144 54.840 -0.111 0.000 1.963 22 L CB 0.077 42.099 42.059 -0.061 0.000 2.719 22 L HN 0.487 nan 8.230 nan 0.000 0.570 23 E N -0.517 119.652 120.200 -0.052 0.000 2.343 23 E HA 0.345 4.695 4.350 0.000 0.000 0.270 23 E C -0.629 175.952 176.600 -0.032 0.000 0.895 23 E CA -0.838 55.536 56.400 -0.043 0.000 0.767 23 E CB 2.257 31.959 29.700 0.002 0.000 1.248 23 E HN 0.320 nan 8.360 nan 0.000 0.440 24 K N 0.201 120.575 120.400 -0.045 0.000 1.992 24 K HA 0.036 4.356 4.320 0.000 0.000 0.225 24 K C 1.131 177.731 176.600 -0.000 0.000 1.020 24 K CA 1.230 57.498 56.287 -0.032 0.000 1.042 24 K CB 0.026 32.509 32.500 -0.028 0.000 0.772 24 K HN 0.454 nan 8.250 nan 0.000 0.444 25 L N -1.971 119.257 121.223 0.008 0.000 1.544 25 L HA -0.116 4.224 4.340 0.000 0.000 0.069 25 L C 1.464 178.350 176.870 0.026 0.000 1.641 25 L CA 0.277 55.131 54.840 0.024 0.000 1.024 25 L CB -0.353 41.726 42.059 0.033 0.000 1.943 25 L HN 0.373 nan 8.230 nan 0.000 0.418 26 D N 1.239 121.654 120.400 0.026 0.000 2.116 26 D HA -0.127 4.513 4.640 0.000 0.000 0.193 26 D C 0.447 176.762 176.300 0.026 0.000 0.998 26 D CA 1.803 55.819 54.000 0.027 0.000 0.836 26 D CB 0.638 41.455 40.800 0.028 0.000 0.951 26 D HN 0.151 nan 8.370 nan 0.000 0.449 27 I N -1.119 119.465 120.570 0.023 0.000 2.688 27 I HA 0.428 4.598 4.170 0.000 0.000 0.287 27 I C -1.714 174.417 176.117 0.024 0.000 1.707 27 I CA -0.717 60.598 61.300 0.025 0.000 1.043 27 I CB 1.218 39.233 38.000 0.026 0.000 1.540 27 I HN 0.209 nan 8.210 nan 0.000 0.463 28 A N 3.992 126.826 122.820 0.024 0.000 2.287 28 A HA 0.768 5.088 4.320 0.000 0.000 0.273 28 A C 0.686 178.287 177.584 0.028 0.000 1.091 28 A CA 0.669 52.719 52.037 0.023 0.000 0.817 28 A CB 0.902 19.905 19.000 0.004 0.000 1.069 28 A HN 1.300 nan 8.150 nan 0.000 0.492 29 T N -1.773 112.805 114.554 0.039 0.000 3.862 29 T HA 0.420 4.770 4.350 0.000 0.000 0.296 29 T C 0.734 175.458 174.700 0.039 0.000 0.900 29 T CA 1.425 63.544 62.100 0.032 0.000 0.776 29 T CB -1.115 67.769 68.868 0.026 0.000 1.186 29 T HN 2.835 nan 8.240 nan 0.000 0.832 30 G N 1.428 110.271 108.800 0.072 0.000 2.464 30 G HA2 0.108 4.068 3.960 0.000 0.000 0.216 30 G HA3 0.108 4.068 3.960 0.000 0.000 0.216 30 G C -0.081 174.869 174.900 0.084 0.000 1.186 30 G CA 0.910 46.058 45.100 0.081 0.000 1.010 30 G HN 0.935 nan 8.290 nan 0.000 0.585 31 E N -1.477 118.749 120.200 0.043 0.000 3.440 31 E HA 0.027 4.377 4.350 0.000 0.000 0.328 31 E C 0.709 177.291 176.600 -0.030 0.000 1.514 31 E CA 3.268 59.674 56.400 0.009 0.000 1.926 31 E CB -1.214 28.483 29.700 -0.006 0.000 1.874 31 E HN 2.123 nan 8.360 nan 0.000 0.471 32 T N -3.805 110.687 114.554 -0.104 0.000 2.672 32 T HA 0.443 4.793 4.350 0.000 0.000 0.302 32 T C -1.106 173.516 174.700 -0.129 0.000 1.863 32 T CA -0.149 61.807 62.100 -0.240 0.000 0.979 32 T CB 0.280 69.060 68.868 -0.146 0.000 1.905 32 T HN 0.474 nan 8.240 nan 0.000 0.507 33 V N 1.191 121.060 119.914 -0.074 0.000 3.432 33 V HA 0.437 4.557 4.120 0.000 0.000 0.290 33 V C -0.593 175.601 176.094 0.166 0.000 1.591 33 V CA -0.081 62.283 62.300 0.107 0.000 1.069 33 V CB 0.435 32.442 31.823 0.305 0.000 0.892 33 V HN 0.917 nan 8.190 nan 0.000 0.436 34 E N 0.397 120.675 120.200 0.130 0.000 2.484 34 E HA -0.192 4.158 4.350 0.000 0.000 0.181 34 E C -0.663 176.031 176.600 0.156 0.000 1.458 34 E CA 0.536 56.999 56.400 0.105 0.000 0.667 34 E CB -1.488 28.229 29.700 0.029 0.000 1.125 34 E HN 0.604 nan 8.360 nan 0.000 0.384 35 F N 0.683 120.594 119.950 -0.066 0.000 2.351 35 F HA 0.391 4.918 4.527 0.000 0.000 0.362 35 F C 1.259 177.031 175.800 -0.046 0.000 1.131 35 F CA -0.385 57.588 58.000 -0.046 0.000 1.187 35 F CB 0.812 39.799 39.000 -0.022 0.000 1.434 35 F HN 0.282 nan 8.300 nan 0.000 0.553 36 A N 3.887 126.711 122.820 0.008 0.000 2.477 36 A HA 0.186 4.506 4.320 0.000 0.000 0.246 36 A C 0.667 178.211 177.584 -0.066 0.000 1.078 36 A CA -0.549 51.472 52.037 -0.026 0.000 0.770 36 A CB 0.174 19.141 19.000 -0.055 0.000 1.011 36 A HN 0.856 nan 8.150 nan 0.000 0.494 37 E N 1.558 121.684 120.200 -0.123 0.000 4.556 37 E HA 0.331 4.681 4.350 0.000 0.000 0.530 37 E C 0.361 176.807 176.600 -0.257 0.000 1.427 37 E CA 0.060 56.271 56.400 -0.314 0.000 3.438 37 E CB -0.063 29.343 29.700 -0.491 0.000 1.625 37 E HN 0.812 nan 8.360 nan 0.000 0.559 38 V N -2.620 117.095 119.914 -0.332 0.000 3.158 38 V HA 0.309 4.429 4.120 0.000 0.000 0.315 38 V C 0.381 176.435 176.094 -0.067 0.000 1.148 38 V CA -1.033 61.192 62.300 -0.125 0.000 1.042 38 V CB 1.214 33.028 31.823 -0.015 0.000 1.101 38 V HN 0.685 nan 8.190 nan 0.000 0.448 39 L N 1.608 122.825 121.223 -0.009 0.000 2.994 39 L HA 0.211 4.551 4.340 0.000 0.000 0.256 39 L C 1.508 178.388 176.870 0.016 0.000 1.315 39 L CA 0.412 55.252 54.840 -0.001 0.000 1.143 39 L CB -0.256 41.808 42.059 0.009 0.000 1.530 39 L HN 0.891 nan 8.230 nan 0.000 0.422 40 M N 0.659 120.293 119.600 0.057 0.000 2.561 40 M HA 0.177 4.657 4.480 0.000 0.000 0.238 40 M C 0.606 176.908 176.300 0.002 0.000 1.131 40 M CA -0.009 55.351 55.300 0.100 0.000 1.046 40 M CB -0.540 32.277 32.600 0.360 0.000 1.532 40 M HN 0.313 nan 8.290 nan 0.000 0.497 41 I N 0.381 120.946 120.570 -0.007 0.000 2.989 41 I HA 0.050 4.220 4.170 0.000 0.000 0.311 41 I C 0.966 177.025 176.117 -0.096 0.000 1.221 41 I CA 0.219 61.514 61.300 -0.009 0.000 1.449 41 I CB -0.745 37.249 38.000 -0.010 0.000 1.325 41 I HN 0.292 nan 8.210 nan 0.000 0.557 42 A N 4.303 127.092 122.820 -0.052 0.000 2.190 42 A HA 0.010 4.330 4.320 0.000 0.000 0.226 42 A C 1.242 178.774 177.584 -0.088 0.000 1.402 42 A CA 0.751 52.726 52.037 -0.104 0.000 1.288 42 A CB -1.880 17.119 19.000 -0.001 0.000 0.833 42 A HN 1.027 nan 8.150 nan 0.000 0.564 43 N N -2.900 115.737 118.700 -0.105 0.000 2.863 43 N HA -0.263 4.477 4.740 0.000 0.000 0.245 43 N C 1.039 176.537 175.510 -0.020 0.000 1.001 43 N CA 1.943 54.955 53.050 -0.064 0.000 0.901 43 N CB -1.171 37.281 38.487 -0.059 0.000 1.124 43 N HN 1.470 nan 8.380 nan 0.000 0.582 44 G N -0.777 108.024 108.800 0.002 0.000 2.299 44 G HA2 -0.381 3.579 3.960 0.000 0.000 0.237 44 G HA3 -0.381 3.579 3.960 0.000 0.000 0.237 44 G C 0.333 175.265 174.900 0.053 0.000 1.027 44 G CA 0.892 46.010 45.100 0.030 0.000 0.619 44 G HN 0.639 nan 8.290 nan 0.000 0.513 45 E N -0.299 119.920 120.200 0.032 0.000 3.049 45 E HA -0.255 4.095 4.350 0.000 0.000 0.272 45 E C -0.062 176.539 176.600 0.002 0.000 1.051 45 E CA 1.390 57.816 56.400 0.045 0.000 0.813 45 E CB -0.267 29.502 29.700 0.116 0.000 1.409 45 E HN 0.531 nan 8.360 nan 0.000 0.454 46 E N 0.324 120.504 120.200 -0.033 0.000 2.255 46 E HA 0.484 4.834 4.350 0.000 0.000 0.245 46 E C -0.591 175.965 176.600 -0.074 0.000 0.909 46 E CA -0.353 55.983 56.400 -0.106 0.000 0.747 46 E CB 1.425 31.030 29.700 -0.158 0.000 1.215 46 E HN 0.103 nan 8.360 nan 0.000 0.424 47 V N 3.107 122.980 119.914 -0.067 0.000 2.697 47 V HA -0.080 4.040 4.120 0.000 0.000 0.302 47 V C 0.035 176.108 176.094 -0.033 0.000 1.954 47 V CA -0.195 62.077 62.300 -0.047 0.000 0.864 47 V CB 0.621 32.425 31.823 -0.033 0.000 1.253 47 V HN 0.704 nan 8.190 nan 0.000 0.333 48 K N 1.750 122.136 120.400 -0.024 0.000 2.585 48 K HA 0.032 4.352 4.320 0.000 0.000 0.194 48 K C 0.619 177.213 176.600 -0.009 0.000 1.037 48 K CA 1.763 58.041 56.287 -0.015 0.000 0.964 48 K CB -0.227 32.266 32.500 -0.012 0.000 0.787 48 K HN 0.528 nan 8.250 nan 0.000 0.488 49 I N 1.573 122.137 120.570 -0.010 0.000 3.399 49 I HA 0.160 4.330 4.170 0.000 0.000 0.345 49 I C 0.287 176.404 176.117 -0.000 0.000 1.512 49 I CA -0.597 60.702 61.300 -0.002 0.000 1.047 49 I CB 0.153 38.152 38.000 -0.002 0.000 1.552 49 I HN 0.031 nan 8.210 nan 0.000 0.494 50 G N 2.255 111.055 108.800 0.000 0.000 2.852 50 G HA2 0.293 4.253 3.960 0.000 0.000 0.280 50 G HA3 0.293 4.253 3.960 0.000 0.000 0.280 50 G C 0.391 175.304 174.900 0.022 0.000 0.731 50 G CA -0.097 45.009 45.100 0.009 0.000 2.037 50 G HN 0.136 nan 8.290 nan 0.000 0.560 51 V N 3.806 123.731 119.914 0.019 0.000 2.599 51 V HA -0.007 4.113 4.120 0.000 0.000 0.300 51 V C -0.467 175.660 176.094 0.055 0.000 1.034 51 V CA -0.828 61.492 62.300 0.033 0.000 1.115 51 V CB 1.360 33.200 31.823 0.027 0.000 0.934 51 V HN 0.445 nan 8.190 nan 0.000 0.485 52 P HA -0.181 nan 4.420 nan 0.000 0.219 52 P C -0.040 177.386 177.300 0.210 0.000 1.158 52 P CA 1.630 64.806 63.100 0.127 0.000 0.895 52 P CB 0.143 31.915 31.700 0.120 0.000 0.792 53 F N -2.984 116.983 119.950 0.029 0.000 2.593 53 F HA 0.243 4.770 4.527 -0.000 0.000 0.320 53 F C 1.132 176.954 175.800 0.036 0.000 1.060 53 F CA -1.067 56.952 58.000 0.032 0.000 0.940 53 F CB 1.069 40.084 39.000 0.026 0.000 1.268 53 F HN -0.505 nan 8.300 nan 0.000 0.475 54 V N 0.936 119.982 119.914 -1.446 0.000 2.660 54 V HA -0.238 3.882 4.120 0.000 0.000 0.257 54 V C 0.447 176.373 176.094 -0.280 0.000 1.088 54 V CA 1.725 63.488 62.300 -0.895 0.000 1.106 54 V CB -0.796 30.299 31.823 -1.212 0.000 0.686 54 V HN 0.567 nan 8.190 nan 0.000 0.481 55 D N 1.596 122.076 120.400 0.133 0.000 2.982 55 D HA 0.258 4.898 4.640 0.000 0.000 0.238 55 D C 0.759 177.143 176.300 0.140 0.000 1.168 55 D CA 0.417 54.584 54.000 0.278 0.000 0.947 55 D CB 0.094 41.155 40.800 0.436 0.000 1.147 55 D HN 0.422 nan 8.370 nan 0.000 0.450 56 G N -0.040 108.792 108.800 0.053 0.000 3.114 56 G HA2 0.531 4.491 3.960 0.000 0.000 0.320 56 G HA3 0.531 4.491 3.960 0.000 0.000 0.320 56 G C 0.356 175.268 174.900 0.021 0.000 1.453 56 G CA -0.254 44.869 45.100 0.038 0.000 1.084 56 G HN 0.355 nan 8.290 nan 0.000 0.516 57 G N -0.240 108.576 108.800 0.028 0.000 2.716 57 G HA2 0.164 4.124 3.960 0.000 0.000 0.686 57 G HA3 0.164 4.124 3.960 0.000 0.000 0.686 57 G C -0.161 174.750 174.900 0.017 0.000 1.337 57 G CA -0.285 44.826 45.100 0.018 0.000 0.829 57 G HN 1.403 nan 8.290 nan 0.000 0.599 58 V N 3.776 123.698 119.914 0.014 0.000 3.403 58 V HA 0.722 4.842 4.120 0.000 0.000 0.305 58 V C 1.669 177.765 176.094 0.004 0.000 1.060 58 V CA 0.288 62.595 62.300 0.013 0.000 1.053 58 V CB 1.074 32.904 31.823 0.012 0.000 1.198 58 V HN 2.287 nan 8.190 nan 0.000 0.447 59 I N 0.602 121.172 120.570 0.001 0.000 3.539 59 I HA -0.141 4.029 4.170 0.000 0.000 0.126 59 I C -0.825 175.286 176.117 -0.011 0.000 0.980 59 I CA 0.637 61.932 61.300 -0.008 0.000 2.747 59 I CB -0.859 37.135 38.000 -0.010 0.000 1.156 59 I HN 0.537 nan 8.210 nan 0.000 0.344 60 K N 5.185 125.576 120.400 -0.015 0.000 2.707 60 K HA 0.806 5.126 4.320 0.000 0.000 0.283 60 K C -0.814 175.771 176.600 -0.023 0.000 1.105 60 K CA 0.062 56.339 56.287 -0.017 0.000 1.018 60 K CB 1.817 34.308 32.500 -0.015 0.000 1.315 60 K HN 0.855 nan 8.250 nan 0.000 0.495 61 A N 2.160 124.964 122.820 -0.028 0.000 2.556 61 A HA 0.793 5.113 4.320 0.000 0.000 0.294 61 A C -1.125 176.444 177.584 -0.025 0.000 1.091 61 A CA -0.663 51.349 52.037 -0.042 0.000 0.704 61 A CB 1.323 20.282 19.000 -0.068 0.000 1.300 61 A HN 0.381 nan 8.150 nan 0.000 0.406 62 E N -0.241 119.948 120.200 -0.019 0.000 2.222 62 E HA 0.543 4.894 4.350 0.000 0.000 0.272 62 E C -0.791 175.812 176.600 0.004 0.000 0.982 62 E CA -0.443 55.960 56.400 0.004 0.000 0.842 62 E CB 1.716 31.436 29.700 0.033 0.000 1.144 62 E HN 0.358 nan 8.360 nan 0.000 0.397 63 V N 2.740 122.664 119.914 0.017 0.000 2.407 63 V HA 0.203 4.323 4.120 0.000 0.000 0.278 63 V C 0.023 176.152 176.094 0.058 0.000 1.037 63 V CA -0.914 61.407 62.300 0.034 0.000 0.900 63 V CB 0.953 32.791 31.823 0.025 0.000 0.983 63 V HN 0.557 nan 8.190 nan 0.000 0.459 64 V N 2.949 122.922 119.914 0.098 0.000 2.715 64 V HA 0.587 4.707 4.120 0.000 0.000 0.299 64 V C 1.057 177.234 176.094 0.138 0.000 1.054 64 V CA 0.665 63.047 62.300 0.137 0.000 1.077 64 V CB 0.662 32.615 31.823 0.217 0.000 0.972 64 V HN 0.931 nan 8.190 nan 0.000 0.484 65 A N 2.104 125.003 122.820 0.133 0.000 1.973 65 A HA 0.224 4.544 4.320 0.000 0.000 0.210 65 A C 1.021 178.718 177.584 0.188 0.000 1.200 65 A CA 0.775 52.877 52.037 0.110 0.000 0.707 65 A CB -0.689 18.346 19.000 0.059 0.000 0.862 65 A HN 1.486 nan 8.150 nan 0.000 0.461 66 H N -1.390 117.669 119.070 -0.019 0.000 2.904 66 H HA -0.132 4.424 4.556 0.000 0.000 0.333 66 H C 1.257 176.571 175.328 -0.023 0.000 1.271 66 H CA 0.360 56.389 56.048 -0.031 0.000 1.183 66 H CB -1.516 28.219 29.762 -0.045 0.000 1.519 66 H HN 0.445 nan 8.280 nan 0.000 0.441 67 G N -0.055 108.761 108.800 0.027 0.000 2.453 67 G HA2 -0.108 3.852 3.960 0.000 0.000 0.215 67 G HA3 -0.108 3.852 3.960 0.000 0.000 0.215 67 G C 0.666 175.562 174.900 -0.006 0.000 1.201 67 G CA 1.056 46.162 45.100 0.010 0.000 0.784 67 G HN 0.423 nan 8.290 nan 0.000 0.545 68 R N -0.872 119.605 120.500 -0.037 0.000 2.508 68 R HA 0.500 4.840 4.340 0.000 0.000 0.283 68 R C -0.660 175.597 176.300 -0.070 0.000 1.120 68 R CA 0.074 56.149 56.100 -0.041 0.000 0.958 68 R CB 1.294 31.573 30.300 -0.034 0.000 1.215 68 R HN 0.164 nan 8.270 nan 0.000 0.427 69 G N 2.493 111.253 108.800 -0.067 0.000 4.662 69 G HA2 0.497 4.457 3.960 0.000 0.000 0.328 69 G HA3 0.497 4.457 3.960 0.000 0.000 0.328 69 G C -0.742 174.134 174.900 -0.039 0.000 1.451 69 G CA -0.176 44.877 45.100 -0.079 0.000 1.154 69 G HN 0.570 nan 8.290 nan 0.000 0.547 70 E N 0.015 120.192 120.200 -0.039 0.000 2.151 70 E HA 0.667 5.017 4.350 0.000 0.000 0.197 70 E C -0.598 175.963 176.600 -0.064 0.000 1.085 70 E CA -0.830 55.547 56.400 -0.037 0.000 0.873 70 E CB 0.777 30.453 29.700 -0.039 0.000 2.021 70 E HN 0.099 nan 8.360 nan 0.000 0.468 71 K N -1.256 119.077 120.400 -0.111 0.000 1.814 71 K HA -0.069 4.251 4.320 0.000 0.000 0.820 71 K C -0.498 175.931 176.600 -0.284 0.000 2.437 71 K CA 1.000 57.183 56.287 -0.173 0.000 1.524 71 K CB -1.230 31.201 32.500 -0.115 0.000 2.773 71 K HN 0.501 nan 8.250 nan 0.000 0.164 72 V N -3.101 116.577 119.914 -0.394 0.000 5.619 72 V HA 0.715 4.835 4.120 0.000 0.000 0.302 72 V C 0.647 176.523 176.094 -0.364 0.000 1.590 72 V CA 0.503 62.431 62.300 -0.619 0.000 0.752 72 V CB 1.724 32.704 31.823 -1.405 0.000 1.366 72 V HN 0.864 nan 8.190 nan 0.000 0.428 73 K N -0.959 119.192 120.400 -0.416 0.000 2.226 73 K HA 0.319 4.639 4.320 0.000 0.000 0.140 73 K C 0.118 176.614 176.600 -0.173 0.000 2.039 73 K CA 0.355 56.515 56.287 -0.211 0.000 1.172 73 K CB 1.197 33.625 32.500 -0.120 0.000 2.136 73 K HN 0.861 nan 8.250 nan 0.000 0.492 74 I N 2.382 122.845 120.570 -0.177 0.000 7.708 74 I HA -0.230 3.940 4.170 0.000 0.000 0.126 74 I C -1.451 174.622 176.117 -0.073 0.000 1.627 74 I CA 0.779 62.050 61.300 -0.049 0.000 2.318 74 I CB 0.239 38.216 38.000 -0.039 0.000 3.299 74 I HN -0.035 nan 8.210 nan 0.000 0.247 75 V N 4.567 124.422 119.914 -0.098 0.000 2.653 75 V HA 0.361 4.481 4.120 0.000 0.000 0.298 75 V C 0.514 176.565 176.094 -0.072 0.000 1.097 75 V CA -0.424 61.782 62.300 -0.156 0.000 0.908 75 V CB 1.362 32.889 31.823 -0.494 0.000 1.024 75 V HN 0.948 nan 8.190 nan 0.000 0.435 76 K N 2.715 123.171 120.400 0.092 0.000 1.975 76 K HA -0.015 4.305 4.320 0.000 0.000 0.225 76 K C -0.089 176.676 176.600 0.274 0.000 1.050 76 K CA 2.187 58.564 56.287 0.151 0.000 0.992 76 K CB -0.190 32.396 32.500 0.144 0.000 0.738 76 K HN 0.723 nan 8.250 nan 0.000 0.446 77 F N 0.398 120.345 119.950 -0.006 0.000 2.146 77 F HA -0.208 4.319 4.527 0.000 0.000 0.375 77 F C -0.552 175.258 175.800 0.017 0.000 1.135 77 F CA 0.925 58.919 58.000 -0.011 0.000 1.259 77 F CB -0.807 38.163 39.000 -0.050 0.000 1.902 77 F HN 0.283 nan 8.300 nan 0.000 0.753 78 R N 2.191 122.752 120.500 0.102 0.000 2.522 78 R HA 0.638 4.978 4.340 0.000 0.000 0.283 78 R C -0.307 176.006 176.300 0.023 0.000 1.074 78 R CA -1.272 54.880 56.100 0.086 0.000 0.925 78 R CB 2.201 32.553 30.300 0.086 0.000 1.205 78 R HN 0.331 nan 8.270 nan 0.000 0.436 79 R N 1.411 121.929 120.500 0.030 0.000 2.549 79 R HA 0.563 4.903 4.340 0.000 0.000 0.259 79 R C -0.372 175.927 176.300 -0.002 0.000 1.095 79 R CA -0.757 55.344 56.100 0.002 0.000 1.148 79 R CB 0.789 31.096 30.300 0.012 0.000 1.181 79 R HN 0.672 nan 8.270 nan 0.000 0.571 80 R N -0.687 119.803 120.500 -0.017 0.000 2.808 80 R HA 0.322 4.662 4.340 0.000 0.000 0.254 80 R C -0.902 175.366 176.300 -0.053 0.000 1.145 80 R CA -1.077 55.005 56.100 -0.031 0.000 1.066 80 R CB 0.660 30.935 30.300 -0.042 0.000 1.268 80 R HN 0.225 nan 8.270 nan 0.000 0.447 81 K N 1.106 121.468 120.400 -0.063 0.000 3.013 81 K HA 0.125 4.445 4.320 0.000 0.000 0.321 81 K C 0.697 177.149 176.600 -0.248 0.000 1.004 81 K CA -0.142 56.071 56.287 -0.124 0.000 1.441 81 K CB -0.167 32.291 32.500 -0.070 0.000 1.653 81 K HN 0.784 nan 8.250 nan 0.000 0.661 82 H N -0.284 118.339 119.070 -0.746 0.000 2.827 82 H HA 0.114 4.670 4.556 -0.000 0.000 0.269 82 H C 0.045 174.933 175.328 -0.734 0.000 1.031 82 H CA 0.359 55.942 56.048 -0.776 0.000 1.202 82 H CB 0.668 29.908 29.762 -0.870 0.000 1.511 82 H HN 0.370 nan 8.280 nan 0.000 0.517 83 Y N 0.310 120.675 120.300 0.109 0.000 2.527 83 Y HA 0.294 4.844 4.550 -0.000 0.000 0.247 83 Y C 0.467 176.375 175.900 0.014 0.000 1.138 83 Y CA -0.507 57.635 58.100 0.069 0.000 1.228 83 Y CB 0.672 39.201 38.460 0.114 0.000 1.252 83 Y HN 0.090 nan 8.280 nan 0.000 0.531 84 R N 0.429 120.954 120.500 0.042 0.000 2.835 84 R HA 0.566 4.906 4.340 0.000 0.000 0.271 84 R C -2.027 174.268 176.300 -0.008 0.000 1.013 84 R CA -1.235 54.886 56.100 0.035 0.000 0.876 84 R CB 0.783 31.129 30.300 0.078 0.000 1.348 84 R HN 0.014 nan 8.270 nan 0.000 0.453 85 K N -0.090 120.310 120.400 0.000 0.000 2.690 85 K HA 0.158 4.478 4.320 0.000 0.000 0.264 85 K C -0.713 175.889 176.600 0.003 0.000 1.040 85 K CA -0.694 55.589 56.287 -0.006 0.000 0.946 85 K CB 1.824 34.315 32.500 -0.016 0.000 1.268 85 K HN 0.766 nan 8.250 nan 0.000 0.473 86 Q N 1.822 121.628 119.800 0.009 0.000 2.515 86 Q HA -0.091 4.249 4.340 0.000 0.000 0.214 86 Q C 0.077 176.088 176.000 0.019 0.000 0.971 86 Q CA 0.085 55.891 55.803 0.005 0.000 0.952 86 Q CB 0.137 28.879 28.738 0.007 0.000 0.999 86 Q HN 0.680 nan 8.270 nan 0.000 0.524 87 Q N 1.406 121.220 119.800 0.023 0.000 2.457 87 Q HA 0.042 4.382 4.340 0.000 0.000 0.285 87 Q C -0.745 175.279 176.000 0.039 0.000 1.275 87 Q CA 1.076 56.900 55.803 0.036 0.000 0.992 87 Q CB -0.630 28.120 28.738 0.019 0.000 1.334 87 Q HN 0.522 nan 8.270 nan 0.000 0.460 88 G N 3.494 112.335 108.800 0.069 0.000 1.968 88 G HA2 0.224 4.184 3.960 0.000 0.000 0.183 88 G HA3 0.224 4.184 3.960 0.000 0.000 0.183 88 G C -1.847 173.120 174.900 0.112 0.000 1.665 88 G CA -0.707 44.432 45.100 0.065 0.000 1.015 88 G HN 0.675 nan 8.290 nan 0.000 0.624 89 H N 0.301 119.380 119.070 0.015 0.000 2.969 89 H HA 0.854 5.410 4.556 0.000 0.000 0.304 89 H C -1.165 174.156 175.328 -0.013 0.000 1.400 89 H CA -0.934 55.114 56.048 -0.001 0.000 1.182 89 H CB 2.311 32.085 29.762 0.020 0.000 1.865 89 H HN 0.890 nan 8.280 nan 0.000 0.512 90 R N 2.251 122.825 120.500 0.123 0.000 3.170 90 R HA 0.326 4.666 4.340 0.000 0.000 0.257 90 R C -2.128 173.994 176.300 -0.297 0.000 1.139 90 R CA -0.353 55.668 56.100 -0.132 0.000 1.158 90 R CB 0.827 31.116 30.300 -0.019 0.000 1.269 90 R HN 0.506 nan 8.270 nan 0.000 0.459 91 Q N 5.319 124.869 119.800 -0.417 0.000 2.295 91 Q HA 0.408 4.748 4.340 0.000 0.000 0.259 91 Q C -1.412 174.310 176.000 -0.463 0.000 0.966 91 Q CA -0.330 55.182 55.803 -0.484 0.000 0.763 91 Q CB 1.227 29.753 28.738 -0.352 0.000 1.283 91 Q HN 0.707 nan 8.270 nan 0.000 0.445 92 W N 3.316 124.408 121.300 -0.347 0.000 3.017 92 W HA 0.783 5.443 4.660 -0.000 0.000 0.341 92 W C -1.104 175.174 176.519 -0.401 0.000 1.180 92 W CA -1.036 55.965 57.345 -0.573 0.000 1.097 92 W CB 0.639 29.838 29.460 -0.435 0.000 1.468 92 W HN 0.317 nan 8.180 nan 0.000 0.584 93 F N -1.204 119.022 119.950 0.459 0.000 2.631 93 F HA 0.622 5.149 4.527 0.000 0.000 0.328 93 F C 1.080 176.997 175.800 0.195 0.000 1.067 93 F CA -1.313 56.870 58.000 0.305 0.000 0.969 93 F CB 0.608 39.685 39.000 0.127 0.000 1.332 93 F HN 0.413 nan 8.300 nan 0.000 0.490 94 T N -3.289 111.504 114.554 0.398 0.000 2.983 94 T HA 0.145 4.495 4.350 0.000 0.000 0.250 94 T C -0.570 174.188 174.700 0.097 0.000 1.037 94 T CA 0.778 62.976 62.100 0.163 0.000 1.142 94 T CB -0.672 68.252 68.868 0.094 0.000 0.876 94 T HN 0.608 nan 8.240 nan 0.000 0.455 95 D N 1.361 121.789 120.400 0.048 0.000 6.041 95 D HA -0.104 4.536 4.640 0.000 0.000 0.239 95 D C 0.073 176.332 176.300 -0.068 0.000 1.667 95 D CA 0.658 54.620 54.000 -0.064 0.000 1.478 95 D CB -1.381 39.368 40.800 -0.086 0.000 0.683 95 D HN 0.756 nan 8.370 nan 0.000 0.375 96 V N -0.259 119.594 119.914 -0.102 0.000 2.881 96 V HA 0.365 4.485 4.120 0.000 0.000 0.303 96 V C 1.487 177.506 176.094 -0.124 0.000 1.070 96 V CA -0.108 62.105 62.300 -0.146 0.000 1.074 96 V CB 1.728 33.399 31.823 -0.253 0.000 1.012 96 V HN 0.422 nan 8.190 nan 0.000 0.482 97 K N 2.844 123.172 120.400 -0.120 0.000 1.997 97 K HA 0.363 4.683 4.320 0.000 0.000 0.212 97 K C 0.307 176.864 176.600 -0.072 0.000 1.033 97 K CA 1.121 57.360 56.287 -0.080 0.000 0.950 97 K CB -0.283 32.181 32.500 -0.059 0.000 0.751 97 K HN 0.783 nan 8.250 nan 0.000 0.444 98 I N 0.173 120.702 120.570 -0.068 0.000 8.633 98 I HA -0.273 3.897 4.170 0.000 0.000 0.126 98 I C 0.684 176.794 176.117 -0.010 0.000 1.860 98 I CA 1.162 62.448 61.300 -0.023 0.000 2.037 98 I CB -1.608 36.384 38.000 -0.014 0.000 3.867 98 I HN 0.697 nan 8.210 nan 0.000 0.169 99 T N 1.035 115.593 114.554 0.007 0.000 2.987 99 T HA 0.449 4.799 4.350 0.000 0.000 0.248 99 T C 0.930 175.624 174.700 -0.009 0.000 0.997 99 T CA 1.105 63.202 62.100 -0.005 0.000 1.013 99 T CB 0.745 69.614 68.868 0.002 0.000 1.077 99 T HN 2.416 nan 8.240 nan 0.000 0.483 100 G N 3.234 112.039 108.800 0.009 0.000 3.341 100 G HA2 -0.126 3.834 3.960 0.000 0.000 0.374 100 G HA3 -0.126 3.834 3.960 0.000 0.000 0.374 100 G C 0.392 175.293 174.900 0.002 0.000 0.885 100 G CA -0.252 44.852 45.100 0.006 0.000 0.740 100 G HN 0.330 nan 8.290 nan 0.000 0.390 101 I N 1.306 121.882 120.570 0.010 0.000 2.139 101 I HA -0.053 4.117 4.170 0.000 0.000 0.211 101 I C 1.590 177.708 176.117 0.002 0.000 1.000 101 I CA 1.879 63.183 61.300 0.007 0.000 1.327 101 I CB -1.493 36.512 38.000 0.008 0.000 1.052 101 I HN 0.616 nan 8.210 nan 0.000 0.385 102 S N -1.485 114.217 115.700 0.003 0.000 2.550 102 S HA 0.698 5.168 4.470 0.000 0.000 0.270 102 S C -0.339 174.265 174.600 0.006 0.000 1.145 102 S CA -0.365 57.837 58.200 0.003 0.000 0.852 102 S CB 2.105 65.306 63.200 0.002 0.000 1.119 102 S HN 0.609 nan 8.310 nan 0.000 0.465 103 A N 0.000 122.826 122.820 0.010 0.000 2.254 103 A HA 0.000 4.320 4.320 0.000 0.000 0.244 103 A CA 0.000 52.045 52.037 0.014 0.000 0.836 103 A CB 0.000 19.015 19.000 0.024 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486