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 1qs4_1_B DATA FIRST_RESID 56 DATA SEQUENCE CSPGIWQLDC THLEGKVILV AVHVASGYIE AEVIPAETGQ ETAYFLLKLA DATA SEQUENCE GRWPVKTVHT DNGSNFTSTT VKAACEWGGI KQEFGXXYNP QSQGVIESMN DATA SEQUENCE KELKKIIGQV RDQAEHLKTA VQMAVFIHNK KRKGGIGGYS AGERIVDIIA DATA SEQUENCE TDIQ 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 56 C HA 0.000 nan 4.460 nan 0.000 0.325 56 C C 0.000 174.914 174.990 -0.126 0.000 1.270 56 C CA 0.000 58.941 59.018 -0.129 0.000 1.963 56 C CB 0.000 27.685 27.740 -0.092 0.000 2.134 57 S N 1.515 117.124 115.700 -0.151 0.000 2.599 57 S HA 0.697 5.165 4.470 -0.002 0.000 0.294 57 S C -2.058 172.451 174.600 -0.152 0.000 1.094 57 S CA -0.589 57.541 58.200 -0.116 0.000 0.931 57 S CB 1.855 65.010 63.200 -0.075 0.000 1.093 57 S HN 0.331 nan 8.310 nan 0.000 0.488 58 P HA 0.123 nan 4.420 nan 0.000 0.239 58 P C 0.838 178.227 177.300 0.149 0.000 1.184 58 P CA 0.775 63.897 63.100 0.037 0.000 0.760 58 P CB -0.522 31.212 31.700 0.057 0.000 0.884 59 G N -0.659 108.171 108.800 0.050 0.000 3.377 59 G HA2 0.259 4.218 3.960 -0.002 0.000 0.257 59 G HA3 0.259 4.218 3.960 -0.002 0.000 0.257 59 G C 0.357 175.346 174.900 0.148 0.000 1.038 59 G CA -0.147 45.054 45.100 0.168 0.000 0.809 59 G HN 0.174 nan 8.290 nan 0.000 0.526 60 I N 0.828 121.323 120.570 -0.125 0.000 2.331 60 I HA 0.463 4.632 4.170 -0.002 0.000 0.292 60 I C -0.802 175.112 176.117 -0.339 0.000 0.998 60 I CA -0.783 60.396 61.300 -0.201 0.000 1.267 60 I CB 1.156 38.959 38.000 -0.329 0.000 1.386 60 I HN -0.011 nan 8.210 nan 0.000 0.476 61 W N 4.319 125.488 121.300 -0.218 0.000 2.864 61 W HA 0.537 5.196 4.660 -0.001 0.000 0.343 61 W C -0.635 175.794 176.519 -0.150 0.000 1.109 61 W CA -0.469 56.800 57.345 -0.127 0.000 1.192 61 W CB 1.171 30.628 29.460 -0.004 0.000 1.426 61 W HN 0.287 nan 8.180 nan 0.000 0.529 62 Q N 1.706 121.583 119.800 0.129 0.000 2.342 62 Q HA 0.738 5.077 4.340 -0.002 0.000 0.267 62 Q C -1.365 174.664 176.000 0.048 0.000 1.038 62 Q CA -1.179 54.647 55.803 0.038 0.000 0.832 62 Q CB 2.649 31.382 28.738 -0.009 0.000 1.323 62 Q HN 0.272 nan 8.270 nan 0.000 0.448 63 L N 1.264 122.432 121.223 -0.092 0.000 2.371 63 L HA 0.640 4.979 4.340 -0.002 0.000 0.262 63 L C -0.973 175.725 176.870 -0.287 0.000 1.006 63 L CA -0.359 54.414 54.840 -0.112 0.000 0.818 63 L CB 2.284 44.319 42.059 -0.040 0.000 1.354 63 L HN 0.638 nan 8.230 nan 0.000 0.415 64 D N -0.567 119.821 120.400 -0.020 0.000 2.742 64 D HA 0.444 5.083 4.640 -0.002 0.000 0.262 64 D C -1.771 174.618 176.300 0.147 0.000 1.240 64 D CA -0.249 53.809 54.000 0.097 0.000 0.752 64 D CB 1.460 42.250 40.800 -0.015 0.000 1.290 64 D HN 0.520 nan 8.370 nan 0.000 0.420 65 C N 0.867 120.247 119.300 0.134 0.000 2.376 65 C HA 0.920 5.378 4.460 -0.002 0.000 0.335 65 C C 0.278 175.125 174.990 -0.238 0.000 1.229 65 C CA -0.350 58.618 59.018 -0.084 0.000 1.867 65 C CB 1.159 28.832 27.740 -0.112 0.000 2.319 65 C HN 0.545 nan 8.230 nan 0.000 0.515 66 T N 0.866 115.191 114.554 -0.381 0.000 2.864 66 T HA 0.579 4.928 4.350 -0.002 0.000 0.289 66 T C -1.456 172.849 174.700 -0.658 0.000 1.082 66 T CA -0.363 61.501 62.100 -0.393 0.000 1.009 66 T CB 1.036 69.816 68.868 -0.147 0.000 1.234 66 T HN 0.779 nan 8.240 nan 0.000 0.526 67 H N 1.138 120.214 119.070 0.010 0.000 2.717 67 H HA 0.663 5.218 4.556 -0.002 0.000 0.366 67 H C -1.029 174.304 175.328 0.009 0.000 1.132 67 H CA -0.588 55.465 56.048 0.007 0.000 1.180 67 H CB 1.803 31.568 29.762 0.006 0.000 1.678 67 H HN 0.421 nan 8.280 nan 0.000 0.537 68 L N 1.256 122.551 121.223 0.120 0.000 2.513 68 L HA 0.137 4.475 4.340 -0.002 0.000 0.261 68 L C -0.054 176.852 176.870 0.061 0.000 0.945 68 L CA -0.402 54.482 54.840 0.073 0.000 0.848 68 L CB 2.027 44.113 42.059 0.046 0.000 1.334 68 L HN 0.808 nan 8.230 nan 0.000 0.407 69 E N 2.447 122.675 120.200 0.047 0.000 2.539 69 E HA -0.277 4.072 4.350 -0.002 0.000 0.253 69 E C 0.911 177.529 176.600 0.030 0.000 1.145 69 E CA 0.758 57.178 56.400 0.034 0.000 0.738 69 E CB -1.022 28.697 29.700 0.032 0.000 1.308 69 E HN 1.119 nan 8.360 nan 0.000 0.409 70 G N -0.459 108.362 108.800 0.036 0.000 2.155 70 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.257 70 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.257 70 G C 0.215 175.139 174.900 0.039 0.000 0.983 70 G CA 1.133 46.246 45.100 0.022 0.000 0.676 70 G HN 0.234 nan 8.290 nan 0.000 0.528 71 K N -0.983 119.458 120.400 0.068 0.000 2.211 71 K HA 0.762 5.081 4.320 -0.002 0.000 0.237 71 K C 0.078 176.763 176.600 0.142 0.000 1.002 71 K CA -0.667 55.665 56.287 0.076 0.000 0.885 71 K CB 2.097 34.624 32.500 0.046 0.000 1.136 71 K HN 0.110 nan 8.250 nan 0.000 0.448 72 V N 2.689 122.667 119.914 0.106 0.000 2.370 72 V HA 0.428 4.547 4.120 -0.002 0.000 0.283 72 V C -0.440 175.638 176.094 -0.027 0.000 1.023 72 V CA -0.666 61.678 62.300 0.074 0.000 0.857 72 V CB 0.851 32.724 31.823 0.085 0.000 0.985 72 V HN 0.534 nan 8.190 nan 0.000 0.443 73 I N 5.847 126.355 120.570 -0.103 0.000 2.362 73 I HA 0.346 4.515 4.170 -0.002 0.000 0.289 73 I C -0.596 175.433 176.117 -0.147 0.000 0.994 73 I CA -0.700 60.545 61.300 -0.091 0.000 1.158 73 I CB 1.706 39.666 38.000 -0.067 0.000 1.315 73 I HN 0.396 nan 8.210 nan 0.000 0.451 74 L N 9.047 130.164 121.223 -0.177 0.000 2.265 74 L HA 0.519 4.858 4.340 -0.002 0.000 0.288 74 L C -0.540 176.144 176.870 -0.310 0.000 1.058 74 L CA -0.068 54.588 54.840 -0.306 0.000 0.809 74 L CB 1.258 42.991 42.059 -0.545 0.000 1.179 74 L HN 0.293 nan 8.230 nan 0.000 0.429 75 V N 4.695 124.495 119.914 -0.191 0.000 2.628 75 V HA 0.894 5.013 4.120 -0.002 0.000 0.306 75 V C -0.062 176.035 176.094 0.005 0.000 1.045 75 V CA -0.440 61.815 62.300 -0.074 0.000 0.905 75 V CB 1.436 33.229 31.823 -0.050 0.000 0.997 75 V HN 0.990 nan 8.190 nan 0.000 0.436 76 A N 3.997 126.915 122.820 0.164 0.000 2.356 76 A HA 0.886 5.205 4.320 -0.002 0.000 0.310 76 A C -1.152 176.615 177.584 0.306 0.000 1.075 76 A CA -0.525 51.703 52.037 0.319 0.000 0.746 76 A CB 1.747 21.084 19.000 0.560 0.000 1.221 76 A HN 0.674 nan 8.150 nan 0.000 0.443 77 V N 3.215 123.290 119.914 0.268 0.000 2.540 77 V HA 0.312 4.430 4.120 -0.002 0.000 0.302 77 V C -0.103 175.964 176.094 -0.045 0.000 1.035 77 V CA -0.606 61.749 62.300 0.092 0.000 0.873 77 V CB 1.723 33.529 31.823 -0.027 0.000 0.992 77 V HN 0.953 nan 8.190 nan 0.000 0.428 78 H N 4.179 122.956 119.070 -0.489 0.000 2.911 78 H HA 0.215 4.770 4.556 -0.002 0.000 0.273 78 H C 0.801 175.808 175.328 -0.535 0.000 1.157 78 H CA -0.224 55.180 56.048 -1.074 0.000 1.402 78 H CB 1.551 30.500 29.762 -1.355 0.000 1.463 78 H HN 0.541 nan 8.280 nan 0.000 0.475 79 V N 5.089 124.611 119.914 -0.653 0.000 2.278 79 V HA -0.352 3.767 4.120 -0.002 0.000 0.251 79 V C 2.640 178.499 176.094 -0.391 0.000 1.062 79 V CA 2.284 64.329 62.300 -0.424 0.000 1.038 79 V CB -1.077 30.533 31.823 -0.354 0.000 0.646 79 V HN 0.837 nan 8.190 nan 0.000 0.447 80 A N -0.175 122.306 122.820 -0.565 0.000 2.172 80 A HA -0.078 4.240 4.320 -0.002 0.000 0.216 80 A C 2.304 179.782 177.584 -0.177 0.000 1.154 80 A CA 1.922 53.755 52.037 -0.341 0.000 0.701 80 A CB -0.335 18.459 19.000 -0.342 0.000 0.789 80 A HN 0.753 nan 8.150 nan 0.000 0.465 81 S N -4.170 111.468 115.700 -0.102 0.000 2.663 81 S HA 0.430 4.899 4.470 -0.002 0.000 0.247 81 S C 1.426 176.028 174.600 0.002 0.000 1.074 81 S CA 1.122 59.318 58.200 -0.007 0.000 0.955 81 S CB 0.109 63.347 63.200 0.063 0.000 0.901 81 S HN 1.813 nan 8.310 nan 0.000 0.505 82 G N 0.746 109.540 108.800 -0.009 0.000 2.175 82 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.244 82 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.244 82 G C -0.068 174.916 174.900 0.141 0.000 0.982 82 G CA 0.164 45.294 45.100 0.049 0.000 0.641 82 G HN 0.835 nan 8.290 nan 0.000 0.527 83 Y N 2.368 122.640 120.300 -0.047 0.000 2.597 83 Y HA 0.489 5.038 4.550 -0.002 0.000 0.336 83 Y C 0.808 176.680 175.900 -0.048 0.000 1.216 83 Y CA 0.379 58.443 58.100 -0.060 0.000 1.463 83 Y CB 0.289 38.578 38.460 -0.285 0.000 1.303 83 Y HN 0.617 nan 8.280 nan 0.000 0.576 84 I N 1.930 122.020 120.570 -0.801 0.000 3.042 84 I HA 0.688 4.857 4.170 -0.002 0.000 0.310 84 I C -1.587 174.179 176.117 -0.584 0.000 1.117 84 I CA -1.115 59.864 61.300 -0.534 0.000 1.003 84 I CB 2.759 40.510 38.000 -0.414 0.000 1.228 84 I HN 0.575 nan 8.210 nan 0.000 0.443 85 E N 2.177 122.315 120.200 -0.104 0.000 2.308 85 E HA 0.746 5.095 4.350 -0.002 0.000 0.275 85 E C -1.408 175.339 176.600 0.245 0.000 0.890 85 E CA -0.994 55.455 56.400 0.082 0.000 0.754 85 E CB 2.605 32.427 29.700 0.205 0.000 1.207 85 E HN 0.902 nan 8.360 nan 0.000 0.426 86 A N 2.557 125.512 122.820 0.225 0.000 2.594 86 A HA 0.806 5.124 4.320 -0.002 0.000 0.291 86 A C -1.325 176.407 177.584 0.246 0.000 1.105 86 A CA -0.554 51.607 52.037 0.208 0.000 0.694 86 A CB 2.331 21.367 19.000 0.061 0.000 1.291 86 A HN 0.632 nan 8.150 nan 0.000 0.410 87 E N 0.087 120.390 120.200 0.170 0.000 2.400 87 E HA 0.445 4.794 4.350 -0.002 0.000 0.285 87 E C -1.854 174.793 176.600 0.078 0.000 1.005 87 E CA -0.619 55.880 56.400 0.164 0.000 0.816 87 E CB 1.832 31.707 29.700 0.292 0.000 1.220 87 E HN 0.562 nan 8.360 nan 0.000 0.426 88 V N 5.028 124.987 119.914 0.074 0.000 2.555 88 V HA 0.293 4.411 4.120 -0.002 0.000 0.286 88 V C 0.472 176.600 176.094 0.056 0.000 1.044 88 V CA -0.008 62.320 62.300 0.047 0.000 1.026 88 V CB 0.251 32.105 31.823 0.051 0.000 0.981 88 V HN 0.483 nan 8.190 nan 0.000 0.480 89 I N 3.790 124.379 120.570 0.032 0.000 2.530 89 I HA 0.539 4.708 4.170 -0.002 0.000 0.297 89 I C -1.382 174.750 176.117 0.025 0.000 1.011 89 I CA -2.314 59.010 61.300 0.039 0.000 1.107 89 I CB 2.106 40.118 38.000 0.020 0.000 1.285 89 I HN 0.350 nan 8.210 nan 0.000 0.436 90 P HA -0.082 nan 4.420 nan 0.000 0.218 90 P C 0.350 177.653 177.300 0.004 0.000 1.148 90 P CA 1.260 64.366 63.100 0.010 0.000 0.822 90 P CB 0.266 31.969 31.700 0.005 0.000 0.784 91 A N -0.600 122.220 122.820 0.001 0.000 2.574 91 A HA 0.331 4.650 4.320 -0.002 0.000 0.297 91 A C -0.539 177.033 177.584 -0.019 0.000 1.062 91 A CA -0.606 51.428 52.037 -0.006 0.000 0.686 91 A CB 0.862 19.854 19.000 -0.013 0.000 1.285 91 A HN -0.067 nan 8.150 nan 0.000 0.403 92 E N 1.733 121.922 120.200 -0.018 0.000 2.467 92 E HA 0.215 4.564 4.350 -0.002 0.000 0.321 92 E C 0.434 176.983 176.600 -0.084 0.000 1.388 92 E CA 0.350 56.718 56.400 -0.052 0.000 1.508 92 E CB -0.291 29.407 29.700 -0.003 0.000 1.250 92 E HN 0.713 nan 8.360 nan 0.000 0.500 93 T N -3.039 111.468 114.554 -0.079 0.000 2.937 93 T HA 0.456 4.805 4.350 -0.002 0.000 0.283 93 T C 1.290 175.936 174.700 -0.092 0.000 1.012 93 T CA -0.417 61.639 62.100 -0.073 0.000 0.997 93 T CB 1.661 70.504 68.868 -0.042 0.000 1.136 93 T HN 0.091 nan 8.240 nan 0.000 0.551 94 G N -0.841 107.921 108.800 -0.064 0.000 2.403 94 G HA2 -0.137 3.822 3.960 -0.002 0.000 0.216 94 G HA3 -0.137 3.822 3.960 -0.002 0.000 0.216 94 G C 1.332 176.229 174.900 -0.005 0.000 1.154 94 G CA 0.822 45.896 45.100 -0.043 0.000 0.784 94 G HN 0.838 nan 8.290 nan 0.000 0.538 95 Q N -0.049 119.749 119.800 -0.003 0.000 2.050 95 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 95 Q C 2.351 178.383 176.000 0.054 0.000 0.980 95 Q CA 1.427 57.237 55.803 0.013 0.000 0.840 95 Q CB -0.070 28.657 28.738 -0.017 0.000 0.898 95 Q HN 0.373 nan 8.270 nan 0.000 0.424 96 E N -0.218 120.006 120.200 0.040 0.000 2.072 96 E HA -0.125 4.224 4.350 -0.002 0.000 0.191 96 E C 2.075 178.758 176.600 0.138 0.000 0.985 96 E CA 1.664 58.122 56.400 0.098 0.000 0.801 96 E CB -0.302 29.423 29.700 0.042 0.000 0.750 96 E HN 0.413 nan 8.360 nan 0.000 0.452 97 T N 1.383 115.959 114.554 0.036 0.000 2.746 97 T HA -0.091 4.258 4.350 -0.002 0.000 0.267 97 T C 1.982 176.778 174.700 0.160 0.000 1.039 97 T CA 1.434 63.548 62.100 0.023 0.000 1.142 97 T CB -0.186 68.587 68.868 -0.158 0.000 0.866 97 T HN 0.259 nan 8.240 nan 0.000 0.444 98 A N 0.568 123.473 122.820 0.141 0.000 1.898 98 A HA -0.083 4.236 4.320 -0.002 0.000 0.216 98 A C 2.107 179.811 177.584 0.201 0.000 1.181 98 A CA 1.366 53.498 52.037 0.160 0.000 0.620 98 A CB -0.976 18.094 19.000 0.116 0.000 0.819 98 A HN 0.533 nan 8.150 nan 0.000 0.442 99 Y N -0.596 119.748 120.300 0.074 0.000 2.145 99 Y HA -0.216 4.332 4.550 -0.002 0.000 0.286 99 Y C 1.979 177.937 175.900 0.096 0.000 1.145 99 Y CA 1.596 59.729 58.100 0.056 0.000 1.148 99 Y CB -0.775 37.712 38.460 0.044 0.000 0.981 99 Y HN 0.365 nan 8.280 nan 0.000 0.507 100 F N -0.144 119.786 119.950 -0.034 0.000 2.134 100 F HA -0.228 4.298 4.527 -0.002 0.000 0.299 100 F C 2.172 177.915 175.800 -0.096 0.000 1.097 100 F CA 1.661 59.599 58.000 -0.104 0.000 1.264 100 F CB -0.670 38.329 39.000 -0.001 0.000 1.001 100 F HN 0.091 nan 8.300 nan 0.000 0.479 101 L N -0.368 121.001 121.223 0.242 0.000 2.046 101 L HA -0.224 4.115 4.340 -0.002 0.000 0.208 101 L C 2.453 179.300 176.870 -0.038 0.000 1.077 101 L CA 1.177 56.087 54.840 0.116 0.000 0.747 101 L CB -0.485 41.679 42.059 0.176 0.000 0.896 101 L HN 0.253 nan 8.230 nan 0.000 0.432 102 L N -0.528 120.680 121.223 -0.026 0.000 2.046 102 L HA -0.276 4.063 4.340 -0.002 0.000 0.208 102 L C 2.577 179.369 176.870 -0.130 0.000 1.077 102 L CA 1.439 56.259 54.840 -0.033 0.000 0.747 102 L CB -0.321 41.726 42.059 -0.021 0.000 0.896 102 L HN 0.195 nan 8.230 nan 0.000 0.432 103 K N -0.351 119.882 120.400 -0.277 0.000 2.026 103 K HA -0.228 4.091 4.320 -0.002 0.000 0.208 103 K C 1.977 178.402 176.600 -0.291 0.000 1.048 103 K CA 1.374 57.462 56.287 -0.330 0.000 0.929 103 K CB -0.310 31.896 32.500 -0.490 0.000 0.713 103 K HN 0.052 nan 8.250 nan 0.000 0.439 104 L N 0.843 121.847 121.223 -0.365 0.000 2.017 104 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 104 L C 2.127 178.871 176.870 -0.210 0.000 1.073 104 L CA 1.936 56.586 54.840 -0.316 0.000 0.745 104 L CB -0.607 41.183 42.059 -0.448 0.000 0.894 104 L HN 0.165 nan 8.230 nan 0.000 0.432 105 A N -0.752 121.965 122.820 -0.173 0.000 2.019 105 A HA -0.059 4.260 4.320 -0.002 0.000 0.219 105 A C 2.222 179.773 177.584 -0.055 0.000 1.164 105 A CA 1.388 53.369 52.037 -0.093 0.000 0.644 105 A CB -1.399 17.590 19.000 -0.019 0.000 0.805 105 A HN 0.543 nan 8.150 nan 0.000 0.449 106 G N -1.233 107.524 108.800 -0.072 0.000 2.650 106 G HA2 -0.018 3.941 3.960 -0.002 0.000 0.214 106 G HA3 -0.018 3.941 3.960 -0.002 0.000 0.214 106 G C 1.555 176.364 174.900 -0.151 0.000 1.136 106 G CA 0.768 45.827 45.100 -0.068 0.000 0.789 106 G HN 0.566 nan 8.290 nan 0.000 0.536 107 R N -1.497 118.865 120.500 -0.229 0.000 2.121 107 R HA 0.219 4.558 4.340 -0.002 0.000 0.206 107 R C 0.047 175.993 176.300 -0.590 0.000 1.094 107 R CA -0.016 55.802 56.100 -0.470 0.000 1.055 107 R CB 0.251 30.203 30.300 -0.581 0.000 0.964 107 R HN 0.330 nan 8.270 nan 0.000 0.473 108 W N 0.297 121.554 121.300 -0.071 0.000 2.850 108 W HA 0.472 5.131 4.660 -0.001 0.000 0.349 108 W C -2.341 174.195 176.519 0.028 0.000 1.133 108 W CA -2.699 54.650 57.345 0.007 0.000 1.117 108 W CB 0.587 30.146 29.460 0.164 0.000 1.442 108 W HN -0.136 nan 8.180 nan 0.000 0.575 109 P HA 0.161 nan 4.420 nan 0.000 0.279 109 P C -0.823 176.685 177.300 0.346 0.000 1.318 109 P CA 0.011 63.264 63.100 0.255 0.000 0.819 109 P CB 0.448 32.278 31.700 0.217 0.000 0.927 110 V N 5.993 126.012 119.914 0.174 0.000 2.334 110 V HA 0.228 4.347 4.120 -0.002 0.000 0.281 110 V C 0.864 177.018 176.094 0.100 0.000 1.016 110 V CA -0.228 62.141 62.300 0.114 0.000 0.832 110 V CB 1.593 33.304 31.823 -0.186 0.000 0.999 110 V HN 0.404 nan 8.190 nan 0.000 0.439 111 K N 1.799 122.286 120.400 0.145 0.000 2.387 111 K HA 0.292 4.611 4.320 -0.002 0.000 0.197 111 K C 0.454 177.082 176.600 0.047 0.000 1.127 111 K CA 0.500 56.832 56.287 0.075 0.000 0.950 111 K CB 0.917 33.455 32.500 0.065 0.000 1.017 111 K HN 0.597 nan 8.250 nan 0.000 0.519 112 T N 1.447 116.032 114.554 0.052 0.000 2.921 112 T HA 0.426 4.774 4.350 -0.002 0.000 0.297 112 T C -0.950 173.724 174.700 -0.043 0.000 1.013 112 T CA -0.818 61.265 62.100 -0.028 0.000 0.990 112 T CB 2.399 71.193 68.868 -0.123 0.000 1.023 112 T HN -0.052 nan 8.240 nan 0.000 0.447 113 V N 0.756 120.641 119.914 -0.048 0.000 2.487 113 V HA 0.622 4.741 4.120 -0.002 0.000 0.298 113 V C -0.884 175.192 176.094 -0.031 0.000 1.028 113 V CA -0.794 61.486 62.300 -0.033 0.000 0.860 113 V CB 1.085 32.906 31.823 -0.003 0.000 0.991 113 V HN 0.995 nan 8.190 nan 0.000 0.427 114 H N 3.538 122.525 119.070 -0.138 0.000 2.476 114 H HA 0.767 5.321 4.556 -0.002 0.000 0.328 114 H C 0.206 175.366 175.328 -0.280 0.000 1.073 114 H CA -0.127 55.796 56.048 -0.208 0.000 1.229 114 H CB 2.102 31.779 29.762 -0.140 0.000 1.432 114 H HN 1.027 nan 8.280 nan 0.000 0.477 115 T N -0.315 114.093 114.554 -0.244 0.000 2.778 115 T HA 0.227 4.576 4.350 -0.002 0.000 0.293 115 T C -0.330 174.283 174.700 -0.145 0.000 1.144 115 T CA -1.167 60.706 62.100 -0.379 0.000 1.010 115 T CB 1.824 70.206 68.868 -0.809 0.000 1.325 115 T HN 0.547 nan 8.240 nan 0.000 0.515 116 D N 0.127 120.474 120.400 -0.087 0.000 2.469 116 D HA 0.214 4.853 4.640 -0.002 0.000 0.278 116 D C 0.570 177.012 176.300 0.236 0.000 1.231 116 D CA -0.723 53.322 54.000 0.075 0.000 1.075 116 D CB 0.097 40.940 40.800 0.073 0.000 1.121 116 D HN 0.660 nan 8.370 nan 0.000 0.571 117 N N -1.013 117.810 118.700 0.204 0.000 2.455 117 N HA 0.141 4.880 4.740 -0.002 0.000 0.258 117 N C 0.287 175.902 175.510 0.175 0.000 1.158 117 N CA -0.574 52.585 53.050 0.182 0.000 0.893 117 N CB -0.262 38.260 38.487 0.058 0.000 1.173 117 N HN 0.475 nan 8.380 nan 0.000 0.503 118 G N 0.002 108.983 108.800 0.301 0.000 2.432 118 G HA2 0.087 4.046 3.960 -0.002 0.000 0.239 118 G HA3 0.087 4.046 3.960 -0.002 0.000 0.239 118 G C 0.683 175.671 174.900 0.147 0.000 1.291 118 G CA -0.396 44.845 45.100 0.235 0.000 0.863 118 G HN 0.263 nan 8.290 nan 0.000 0.560 119 S N 1.761 117.491 115.700 0.050 0.000 2.392 119 S HA -0.228 4.240 4.470 -0.002 0.000 0.232 119 S C 2.480 177.069 174.600 -0.018 0.000 1.041 119 S CA 1.579 59.783 58.200 0.006 0.000 1.026 119 S CB -0.233 62.960 63.200 -0.011 0.000 0.845 119 S HN 0.889 nan 8.310 nan 0.000 0.465 120 N N 1.269 119.911 118.700 -0.097 0.000 2.142 120 N HA -0.114 4.624 4.740 -0.002 0.000 0.186 120 N C 1.398 176.809 175.510 -0.165 0.000 1.023 120 N CA 1.318 54.245 53.050 -0.204 0.000 0.852 120 N CB -0.948 37.301 38.487 -0.397 0.000 0.998 120 N HN 0.494 nan 8.380 nan 0.000 0.424 121 F N 1.438 121.459 119.950 0.119 0.000 2.325 121 F HA 0.016 4.542 4.527 -0.002 0.000 0.299 121 F C 2.312 178.316 175.800 0.340 0.000 1.090 121 F CA 1.244 59.376 58.000 0.221 0.000 1.392 121 F CB -0.142 39.014 39.000 0.261 0.000 1.053 121 F HN 0.186 nan 8.300 nan 0.000 0.521 122 T N -2.829 111.896 114.554 0.284 0.000 3.086 122 T HA 0.105 4.454 4.350 -0.002 0.000 0.250 122 T C 0.877 175.594 174.700 0.028 0.000 1.074 122 T CA 0.085 62.187 62.100 0.004 0.000 0.988 122 T CB -0.714 67.982 68.868 -0.285 0.000 0.988 122 T HN 0.123 nan 8.240 nan 0.000 0.530 123 S N 1.922 117.665 115.700 0.071 0.000 2.572 123 S HA 0.105 4.574 4.470 -0.002 0.000 0.267 123 S C 1.681 176.320 174.600 0.064 0.000 1.361 123 S CA 0.200 58.425 58.200 0.042 0.000 1.009 123 S CB 0.766 63.981 63.200 0.025 0.000 0.888 123 S HN 0.527 nan 8.310 nan 0.000 0.553 124 T N -2.059 112.521 114.554 0.043 0.000 2.857 124 T HA -0.106 4.243 4.350 -0.002 0.000 0.266 124 T C 1.855 176.593 174.700 0.062 0.000 1.048 124 T CA 1.508 63.638 62.100 0.051 0.000 1.139 124 T CB -1.290 67.597 68.868 0.032 0.000 0.874 124 T HN 0.739 nan 8.240 nan 0.000 0.455 125 T N 0.887 115.471 114.554 0.050 0.000 2.788 125 T HA -0.064 4.285 4.350 -0.002 0.000 0.268 125 T C 1.939 176.687 174.700 0.079 0.000 1.044 125 T CA 1.305 63.435 62.100 0.050 0.000 1.139 125 T CB -0.704 68.183 68.868 0.031 0.000 0.867 125 T HN 0.265 nan 8.240 nan 0.000 0.454 126 V N 1.126 121.100 119.914 0.100 0.000 2.358 126 V HA -0.051 4.067 4.120 -0.002 0.000 0.246 126 V C 2.564 178.754 176.094 0.160 0.000 1.047 126 V CA 2.038 64.423 62.300 0.142 0.000 1.035 126 V CB -0.560 31.374 31.823 0.184 0.000 0.658 126 V HN 0.495 nan 8.190 nan 0.000 0.452 127 K N 0.347 120.843 120.400 0.160 0.000 2.103 127 K HA -0.182 4.137 4.320 -0.002 0.000 0.207 127 K C 2.119 178.803 176.600 0.138 0.000 1.048 127 K CA 1.618 58.003 56.287 0.163 0.000 0.930 127 K CB -0.306 32.282 32.500 0.147 0.000 0.716 127 K HN 0.438 nan 8.250 nan 0.000 0.444 128 A N 0.794 123.686 122.820 0.119 0.000 1.897 128 A HA -0.020 4.299 4.320 -0.002 0.000 0.215 128 A C 2.316 179.994 177.584 0.157 0.000 1.181 128 A CA 1.582 53.691 52.037 0.121 0.000 0.620 128 A CB -0.793 18.258 19.000 0.085 0.000 0.821 128 A HN 0.453 nan 8.150 nan 0.000 0.443 129 A N -0.740 122.163 122.820 0.139 0.000 1.883 129 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 129 A C 2.315 180.030 177.584 0.218 0.000 1.186 129 A CA 1.783 53.918 52.037 0.163 0.000 0.624 129 A CB -1.368 17.708 19.000 0.127 0.000 0.822 129 A HN 0.597 nan 8.150 nan 0.000 0.444 130 C N -0.880 118.524 119.300 0.173 0.000 2.429 130 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 130 C C 2.722 177.798 174.990 0.143 0.000 1.262 130 C CA 1.092 60.198 59.018 0.147 0.000 1.733 130 C CB -1.103 26.714 27.740 0.128 0.000 2.010 130 C HN 0.592 nan 8.230 nan 0.000 0.483 131 E N -0.604 119.688 120.200 0.155 0.000 2.058 131 E HA -0.234 4.114 4.350 -0.002 0.000 0.194 131 E C 1.795 178.484 176.600 0.149 0.000 0.997 131 E CA 1.381 57.860 56.400 0.132 0.000 0.801 131 E CB -0.409 29.371 29.700 0.134 0.000 0.746 131 E HN 0.875 nan 8.360 nan 0.000 0.450 132 W N 1.088 122.407 121.300 0.031 0.000 2.358 132 W HA -0.094 4.564 4.660 -0.002 0.000 0.303 132 W C 2.169 178.698 176.519 0.017 0.000 1.208 132 W CA 2.266 59.625 57.345 0.023 0.000 1.274 132 W CB -0.537 28.938 29.460 0.024 0.000 1.138 132 W HN 0.082 nan 8.180 nan 0.000 0.515 133 G N -0.777 108.156 108.800 0.221 0.000 2.650 133 G HA2 0.196 4.155 3.960 -0.002 0.000 0.214 133 G HA3 0.196 4.155 3.960 -0.002 0.000 0.214 133 G C 1.186 176.057 174.900 -0.048 0.000 1.136 133 G CA 0.444 45.579 45.100 0.059 0.000 0.789 133 G HN 0.875 nan 8.290 nan 0.000 0.536 134 G N -0.212 108.570 108.800 -0.031 0.000 2.182 134 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.248 134 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.248 134 G C 0.110 175.012 174.900 0.004 0.000 1.042 134 G CA 0.140 45.220 45.100 -0.033 0.000 0.775 134 G HN 0.499 nan 8.290 nan 0.000 0.501 135 I N 0.069 120.658 120.570 0.032 0.000 2.359 135 I HA 0.397 4.566 4.170 -0.002 0.000 0.294 135 I C 0.553 176.694 176.117 0.040 0.000 0.987 135 I CA -0.848 60.474 61.300 0.036 0.000 1.225 135 I CB 1.705 39.732 38.000 0.045 0.000 1.366 135 I HN 0.141 nan 8.210 nan 0.000 0.466 136 K N 6.251 126.668 120.400 0.028 0.000 2.143 136 K HA 0.437 4.756 4.320 -0.002 0.000 0.272 136 K C -0.885 175.717 176.600 0.003 0.000 1.001 136 K CA -0.478 55.825 56.287 0.027 0.000 0.915 136 K CB 1.099 33.615 32.500 0.027 0.000 1.047 136 K HN 0.566 nan 8.250 nan 0.000 0.458 137 Q N 2.073 121.862 119.800 -0.019 0.000 2.345 137 Q HA 0.337 4.676 4.340 -0.002 0.000 0.268 137 Q C -1.176 174.677 176.000 -0.244 0.000 1.054 137 Q CA -1.001 54.700 55.803 -0.169 0.000 0.835 137 Q CB 2.254 30.851 28.738 -0.234 0.000 1.339 137 Q HN 0.464 nan 8.270 nan 0.000 0.447 138 E N 1.895 121.861 120.200 -0.390 0.000 2.263 138 E HA 0.326 4.675 4.350 -0.002 0.000 0.268 138 E C -1.416 174.858 176.600 -0.544 0.000 0.884 138 E CA -0.410 55.798 56.400 -0.320 0.000 0.766 138 E CB 1.468 31.065 29.700 -0.171 0.000 1.196 138 E HN 0.445 nan 8.360 nan 0.000 0.416 139 F N 1.279 121.210 119.950 -0.032 0.000 2.325 139 F HA 0.537 5.063 4.527 -0.002 0.000 0.369 139 F C 1.199 176.960 175.800 -0.064 0.000 1.095 139 F CA -0.250 57.728 58.000 -0.036 0.000 1.082 139 F CB 1.372 40.378 39.000 0.009 0.000 1.289 139 F HN 0.646 nan 8.300 nan 0.000 0.462 144 N N 6.014 124.162 118.700 -0.919 0.000 3.063 144 N HA 0.317 5.056 4.740 -0.002 0.000 0.242 144 N C -2.680 172.397 175.510 -0.721 0.000 1.146 144 N CA -1.078 51.623 53.050 -0.582 0.000 0.974 144 N CB 2.195 40.525 38.487 -0.261 0.000 1.584 144 N HN 0.243 nan 8.380 nan 0.000 0.636 145 P HA -0.215 nan 4.420 nan 0.000 0.216 145 P C -0.198 176.983 177.300 -0.199 0.000 1.150 145 P CA 1.407 64.335 63.100 -0.286 0.000 0.843 145 P CB 0.262 31.928 31.700 -0.056 0.000 0.787 146 Q N 0.333 120.030 119.800 -0.173 0.000 2.945 146 Q HA 0.154 4.493 4.340 -0.002 0.000 0.323 146 Q C 0.584 176.498 176.000 -0.145 0.000 1.188 146 Q CA 0.354 56.076 55.803 -0.135 0.000 0.929 146 Q CB -0.337 28.334 28.738 -0.110 0.000 1.531 146 Q HN 0.411 nan 8.270 nan 0.000 0.444 147 S N -3.433 112.172 115.700 -0.158 0.000 2.650 147 S HA -0.140 4.329 4.470 -0.002 0.000 0.140 147 S C 0.119 174.638 174.600 -0.134 0.000 0.731 147 S CA -0.545 57.577 58.200 -0.130 0.000 1.689 147 S CB -0.423 62.721 63.200 -0.094 0.000 1.068 147 S HN 0.320 nan 8.310 nan 0.000 0.553 148 Q N 3.225 122.904 119.800 -0.202 0.000 2.242 148 Q HA 0.463 4.802 4.340 -0.002 0.000 0.284 148 Q C 1.198 177.159 176.000 -0.065 0.000 1.130 148 Q CA 1.826 57.528 55.803 -0.169 0.000 0.940 148 Q CB -0.440 28.142 28.738 -0.261 0.000 1.146 148 Q HN 1.472 nan 8.270 nan 0.000 0.388 149 G N 3.043 111.821 108.800 -0.036 0.000 2.283 149 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.280 149 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.280 149 G C 0.558 175.443 174.900 -0.024 0.000 1.029 149 G CA 0.306 45.397 45.100 -0.015 0.000 0.840 149 G HN 0.566 nan 8.290 nan 0.000 0.505 150 V N -0.178 119.711 119.914 -0.042 0.000 2.323 150 V HA -0.103 4.016 4.120 -0.002 0.000 0.244 150 V C 2.598 178.669 176.094 -0.038 0.000 1.041 150 V CA 2.019 64.292 62.300 -0.046 0.000 1.025 150 V CB -0.433 31.348 31.823 -0.070 0.000 0.656 150 V HN 0.527 nan 8.190 nan 0.000 0.451 151 I N 0.277 120.823 120.570 -0.039 0.000 2.394 151 I HA -0.195 3.974 4.170 -0.002 0.000 0.251 151 I C 2.319 178.419 176.117 -0.028 0.000 1.136 151 I CA 1.628 62.907 61.300 -0.036 0.000 1.425 151 I CB -0.330 37.647 38.000 -0.038 0.000 1.079 151 I HN 0.371 nan 8.210 nan 0.000 0.425 152 E N -0.246 119.942 120.200 -0.018 0.000 2.077 152 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 152 E C 2.245 178.842 176.600 -0.005 0.000 0.989 152 E CA 1.637 58.033 56.400 -0.007 0.000 0.800 152 E CB -0.158 29.543 29.700 0.002 0.000 0.746 152 E HN 0.472 nan 8.360 nan 0.000 0.452 153 S N 0.530 116.227 115.700 -0.005 0.000 2.368 153 S HA -0.126 4.343 4.470 -0.002 0.000 0.225 153 S C 1.890 176.491 174.600 0.002 0.000 1.030 153 S CA 0.945 59.147 58.200 0.004 0.000 0.999 153 S CB -0.040 63.165 63.200 0.007 0.000 0.844 153 S HN 0.217 nan 8.310 nan 0.000 0.459 154 M N 2.002 121.590 119.600 -0.020 0.000 2.229 154 M HA 0.023 4.502 4.480 -0.002 0.000 0.264 154 M C 1.526 177.793 176.300 -0.055 0.000 1.063 154 M CA 0.935 56.201 55.300 -0.056 0.000 1.114 154 M CB -1.600 30.936 32.600 -0.106 0.000 1.387 154 M HN 0.236 nan 8.290 nan 0.000 0.420 155 N N 0.859 119.537 118.700 -0.037 0.000 2.166 155 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 155 N C 1.670 177.172 175.510 -0.012 0.000 1.019 155 N CA 1.127 54.158 53.050 -0.031 0.000 0.856 155 N CB -0.183 38.290 38.487 -0.024 0.000 0.993 155 N HN 0.461 nan 8.380 nan 0.000 0.426 156 K N 0.678 121.078 120.400 0.000 0.000 2.031 156 K HA -0.028 4.291 4.320 -0.002 0.000 0.205 156 K C 1.773 178.386 176.600 0.022 0.000 1.049 156 K CA 0.527 56.822 56.287 0.013 0.000 0.939 156 K CB -0.005 32.506 32.500 0.017 0.000 0.717 156 K HN 0.036 nan 8.250 nan 0.000 0.438 157 E N 1.394 121.612 120.200 0.029 0.000 2.097 157 E HA -0.203 4.146 4.350 -0.002 0.000 0.196 157 E C 2.004 178.640 176.600 0.060 0.000 1.000 157 E CA 1.050 57.487 56.400 0.062 0.000 0.804 157 E CB -0.174 29.590 29.700 0.107 0.000 0.740 157 E HN 0.106 nan 8.360 nan 0.000 0.454 158 L N 1.306 122.538 121.223 0.016 0.000 2.056 158 L HA -0.142 4.197 4.340 -0.002 0.000 0.207 158 L C 2.139 179.022 176.870 0.022 0.000 1.078 158 L CA 1.848 56.691 54.840 0.004 0.000 0.749 158 L CB -0.274 41.757 42.059 -0.046 0.000 0.901 158 L HN -0.055 nan 8.230 nan 0.000 0.433 159 K N -0.455 119.954 120.400 0.016 0.000 2.097 159 K HA -0.237 4.082 4.320 -0.002 0.000 0.206 159 K C 2.182 178.800 176.600 0.030 0.000 1.049 159 K CA 1.699 57.999 56.287 0.021 0.000 0.933 159 K CB -0.165 32.346 32.500 0.018 0.000 0.717 159 K HN 0.319 nan 8.250 nan 0.000 0.442 160 K N 1.410 121.830 120.400 0.034 0.000 2.026 160 K HA -0.123 4.196 4.320 -0.002 0.000 0.208 160 K C 1.980 178.605 176.600 0.042 0.000 1.048 160 K CA 1.295 57.603 56.287 0.036 0.000 0.929 160 K CB -0.067 32.456 32.500 0.038 0.000 0.713 160 K HN 0.035 nan 8.250 nan 0.000 0.439 161 I N 1.123 121.725 120.570 0.053 0.000 2.286 161 I HA -0.284 3.885 4.170 -0.002 0.000 0.248 161 I C 2.256 178.403 176.117 0.051 0.000 1.115 161 I CA 1.153 62.490 61.300 0.061 0.000 1.392 161 I CB -0.290 37.763 38.000 0.088 0.000 1.065 161 I HN 0.227 nan 8.210 nan 0.000 0.418 162 I N 0.889 121.487 120.570 0.046 0.000 2.226 162 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 162 I C 2.721 178.858 176.117 0.035 0.000 1.100 162 I CA 1.653 62.977 61.300 0.040 0.000 1.374 162 I CB -0.932 37.090 38.000 0.036 0.000 1.057 162 I HN 0.263 nan 8.210 nan 0.000 0.413 163 G N 0.173 108.993 108.800 0.032 0.000 2.442 163 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.219 163 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.219 163 G C 1.562 176.477 174.900 0.026 0.000 1.141 163 G CA 0.498 45.615 45.100 0.028 0.000 0.763 163 G HN 0.449 nan 8.290 nan 0.000 0.554 164 Q N -0.281 119.536 119.800 0.029 0.000 2.123 164 Q HA 0.007 4.346 4.340 -0.002 0.000 0.199 164 Q C 2.446 178.460 176.000 0.022 0.000 0.966 164 Q CA 1.484 57.302 55.803 0.026 0.000 0.845 164 Q CB -0.064 28.693 28.738 0.030 0.000 0.907 164 Q HN 0.567 nan 8.270 nan 0.000 0.439 165 V N -2.233 117.696 119.914 0.025 0.000 3.376 165 V HA 0.239 4.357 4.120 -0.002 0.000 0.313 165 V C 1.643 177.746 176.094 0.015 0.000 1.393 165 V CA -0.110 62.200 62.300 0.017 0.000 1.125 165 V CB 0.134 31.967 31.823 0.017 0.000 1.037 165 V HN 0.031 nan 8.190 nan 0.000 0.440 166 R N 2.395 122.907 120.500 0.020 0.000 2.115 166 R HA -0.177 4.161 4.340 -0.002 0.000 0.239 166 R C 1.730 178.039 176.300 0.015 0.000 1.133 166 R CA 2.732 58.845 56.100 0.022 0.000 0.935 166 R CB -0.916 29.399 30.300 0.025 0.000 0.853 166 R HN 0.556 nan 8.270 nan 0.000 0.433 167 D N 0.342 120.749 120.400 0.011 0.000 2.149 167 D HA -0.207 4.432 4.640 -0.002 0.000 0.194 167 D C 1.817 178.115 176.300 -0.003 0.000 1.001 167 D CA 1.455 55.459 54.000 0.006 0.000 0.849 167 D CB -0.377 40.426 40.800 0.005 0.000 0.939 167 D HN 0.484 nan 8.370 nan 0.000 0.449 168 Q N -0.221 119.575 119.800 -0.007 0.000 2.515 168 Q HA 0.065 4.404 4.340 -0.002 0.000 0.215 168 Q C 0.277 176.262 176.000 -0.025 0.000 0.983 168 Q CA 0.658 56.450 55.803 -0.018 0.000 0.905 168 Q CB 0.124 28.848 28.738 -0.024 0.000 0.961 168 Q HN 0.203 nan 8.270 nan 0.000 0.503 169 A N -0.370 122.440 122.820 -0.017 0.000 2.413 169 A HA 0.398 4.717 4.320 -0.002 0.000 0.307 169 A C -0.273 177.296 177.584 -0.026 0.000 1.087 169 A CA -0.793 51.229 52.037 -0.025 0.000 0.750 169 A CB 1.326 20.322 19.000 -0.008 0.000 1.296 169 A HN -0.038 nan 8.150 nan 0.000 0.423 170 E N 0.625 120.781 120.200 -0.074 0.000 2.011 170 E HA 0.065 4.414 4.350 -0.002 0.000 0.191 170 E C 0.158 176.761 176.600 0.006 0.000 0.980 170 E CA 1.491 57.827 56.400 -0.106 0.000 0.814 170 E CB -0.477 29.038 29.700 -0.308 0.000 0.775 170 E HN 0.812 nan 8.360 nan 0.000 0.454 171 H N -0.659 118.419 119.070 0.013 0.000 2.495 171 H HA 0.177 4.732 4.556 -0.002 0.000 0.350 171 H C 0.863 176.202 175.328 0.019 0.000 1.202 171 H CA -0.944 55.114 56.048 0.016 0.000 1.322 171 H CB 1.409 31.182 29.762 0.018 0.000 1.544 171 H HN -0.014 nan 8.280 nan 0.000 0.565 172 L N 1.814 123.134 121.223 0.160 0.000 2.083 172 L HA -0.182 4.157 4.340 -0.002 0.000 0.209 172 L C 2.187 179.111 176.870 0.090 0.000 1.083 172 L CA 1.632 56.528 54.840 0.093 0.000 0.752 172 L CB -0.548 41.549 42.059 0.064 0.000 0.899 172 L HN 0.665 nan 8.230 nan 0.000 0.433 173 K N -2.084 118.381 120.400 0.108 0.000 2.074 173 K HA -0.184 4.135 4.320 -0.002 0.000 0.209 173 K C 1.745 178.398 176.600 0.088 0.000 1.048 173 K CA 2.104 58.450 56.287 0.097 0.000 0.926 173 K CB -1.245 31.321 32.500 0.109 0.000 0.713 173 K HN 0.271 nan 8.250 nan 0.000 0.444 174 T N 0.988 115.593 114.554 0.085 0.000 2.777 174 T HA -0.023 4.326 4.350 -0.002 0.000 0.266 174 T C 2.168 176.894 174.700 0.043 0.000 1.040 174 T CA 1.214 63.345 62.100 0.051 0.000 1.141 174 T CB -0.348 68.531 68.868 0.018 0.000 0.868 174 T HN 0.475 nan 8.240 nan 0.000 0.444 175 A N 1.203 124.051 122.820 0.046 0.000 1.883 175 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 175 A C 2.573 180.188 177.584 0.051 0.000 1.186 175 A CA 1.572 53.633 52.037 0.040 0.000 0.624 175 A CB -1.183 17.843 19.000 0.042 0.000 0.822 175 A HN 0.346 nan 8.150 nan 0.000 0.444 176 V N 0.121 120.070 119.914 0.058 0.000 2.332 176 V HA -0.293 3.826 4.120 -0.002 0.000 0.248 176 V C 2.697 178.838 176.094 0.078 0.000 1.055 176 V CA 2.174 64.512 62.300 0.062 0.000 1.038 176 V CB -0.748 31.112 31.823 0.062 0.000 0.651 176 V HN 0.573 nan 8.190 nan 0.000 0.450 177 Q N -1.180 118.671 119.800 0.085 0.000 2.230 177 Q HA -0.027 4.312 4.340 -0.002 0.000 0.202 177 Q C 2.094 178.170 176.000 0.127 0.000 0.963 177 Q CA 1.379 57.247 55.803 0.108 0.000 0.866 177 Q CB -0.357 28.441 28.738 0.099 0.000 0.931 177 Q HN 0.612 nan 8.270 nan 0.000 0.452 178 M N -0.286 119.362 119.600 0.079 0.000 2.156 178 M HA -0.057 4.421 4.480 -0.002 0.000 0.264 178 M C 2.208 178.586 176.300 0.129 0.000 1.067 178 M CA 1.370 56.703 55.300 0.056 0.000 1.131 178 M CB -0.301 32.296 32.600 -0.004 0.000 1.368 178 M HN 0.159 nan 8.290 nan 0.000 0.416 179 A N -0.144 122.741 122.820 0.108 0.000 1.908 179 A HA -0.119 4.200 4.320 -0.002 0.000 0.218 179 A C 2.230 179.908 177.584 0.157 0.000 1.181 179 A CA 1.672 53.779 52.037 0.117 0.000 0.627 179 A CB -1.034 18.013 19.000 0.079 0.000 0.818 179 A HN 0.290 nan 8.150 nan 0.000 0.445 180 V N -1.223 118.775 119.914 0.141 0.000 2.343 180 V HA -0.230 3.889 4.120 -0.002 0.000 0.247 180 V C 2.258 178.470 176.094 0.196 0.000 1.051 180 V CA 2.110 64.483 62.300 0.121 0.000 1.036 180 V CB -0.894 30.980 31.823 0.086 0.000 0.654 180 V HN 0.645 nan 8.190 nan 0.000 0.451 181 F N 0.649 120.645 119.950 0.077 0.000 2.095 181 F HA -0.201 4.325 4.527 -0.002 0.000 0.298 181 F C 2.097 177.948 175.800 0.085 0.000 1.104 181 F CA 1.776 59.828 58.000 0.085 0.000 1.232 181 F CB -0.313 38.728 39.000 0.070 0.000 0.987 181 F HN 0.067 nan 8.300 nan 0.000 0.475 182 I N -0.432 120.417 120.570 0.466 0.000 2.226 182 I HA -0.343 3.826 4.170 -0.002 0.000 0.245 182 I C 2.704 178.912 176.117 0.153 0.000 1.100 182 I CA 1.656 63.140 61.300 0.306 0.000 1.374 182 I CB -0.847 37.284 38.000 0.218 0.000 1.057 182 I HN 0.297 nan 8.210 nan 0.000 0.413 183 H N 1.810 120.923 119.070 0.071 0.000 2.290 183 H HA -0.172 4.383 4.556 -0.002 0.000 0.298 183 H C 1.821 177.146 175.328 -0.005 0.000 1.087 183 H CA 1.969 58.029 56.048 0.021 0.000 1.291 183 H CB -0.107 29.654 29.762 -0.003 0.000 1.369 183 H HN 0.288 nan 8.280 nan 0.000 0.492 184 N N 0.797 119.576 118.700 0.131 0.000 2.289 184 N HA -0.096 4.643 4.740 -0.002 0.000 0.184 184 N C 1.624 177.117 175.510 -0.029 0.000 1.016 184 N CA 0.909 54.007 53.050 0.079 0.000 0.872 184 N CB -0.066 38.491 38.487 0.118 0.000 0.973 184 N HN 0.283 nan 8.380 nan 0.000 0.433 185 K N 0.732 121.076 120.400 -0.094 0.000 2.356 185 K HA 0.114 4.433 4.320 -0.002 0.000 0.195 185 K C 0.456 177.021 176.600 -0.058 0.000 1.037 185 K CA 0.007 56.230 56.287 -0.106 0.000 1.014 185 K CB 0.309 32.688 32.500 -0.202 0.000 0.815 185 K HN 0.103 nan 8.250 nan 0.000 0.507 186 K N 1.658 122.016 120.400 -0.069 0.000 2.448 186 K HA 0.042 4.361 4.320 -0.002 0.000 0.278 186 K C -0.662 175.897 176.600 -0.068 0.000 1.009 186 K CA 0.227 56.476 56.287 -0.064 0.000 0.995 186 K CB 0.443 32.887 32.500 -0.093 0.000 0.917 186 K HN -0.038 nan 8.250 nan 0.000 0.481 187 R N 3.593 124.070 120.500 -0.039 0.000 2.589 187 R HA 0.212 4.551 4.340 -0.002 0.000 0.293 187 R C -0.568 175.715 176.300 -0.027 0.000 0.963 187 R CA -0.940 55.142 56.100 -0.031 0.000 0.905 187 R CB 1.506 31.789 30.300 -0.028 0.000 1.144 187 R HN 0.538 nan 8.270 nan 0.000 0.459 188 K N 0.860 121.247 120.400 -0.022 0.000 2.511 188 K HA -0.026 4.293 4.320 -0.002 0.000 0.280 188 K C 1.012 177.605 176.600 -0.012 0.000 1.008 188 K CA 1.115 57.393 56.287 -0.016 0.000 1.050 188 K CB 0.254 32.750 32.500 -0.006 0.000 0.889 188 K HN 0.931 nan 8.250 nan 0.000 0.484 189 G N 2.358 111.153 108.800 -0.009 0.000 2.205 189 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.269 189 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.269 189 G C 0.818 175.714 174.900 -0.008 0.000 0.977 189 G CA 0.859 45.955 45.100 -0.007 0.000 0.652 189 G HN 1.228 nan 8.290 nan 0.000 0.539 190 G N -1.148 107.646 108.800 -0.010 0.000 2.203 190 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.263 190 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.263 190 G C 0.159 175.051 174.900 -0.013 0.000 1.012 190 G CA 0.770 45.865 45.100 -0.009 0.000 0.749 190 G HN 1.629 nan 8.290 nan 0.000 0.512 191 I N -0.598 119.960 120.570 -0.019 0.000 2.586 191 I HA 0.556 4.725 4.170 -0.002 0.000 0.288 191 I C 0.895 176.988 176.117 -0.040 0.000 1.147 191 I CA -0.260 61.024 61.300 -0.026 0.000 1.047 191 I CB 1.560 39.547 38.000 -0.021 0.000 1.244 191 I HN 0.913 nan 8.210 nan 0.000 0.429 192 G N 3.948 112.713 108.800 -0.058 0.000 2.682 192 G HA2 0.236 4.195 3.960 -0.002 0.000 0.256 192 G HA3 0.236 4.195 3.960 -0.002 0.000 0.256 192 G C 0.344 175.176 174.900 -0.114 0.000 1.333 192 G CA 0.153 45.196 45.100 -0.094 0.000 0.904 192 G HN 1.879 nan 8.290 nan 0.000 0.569 193 G N -2.650 106.043 108.800 -0.177 0.000 2.804 193 G HA2 0.223 4.182 3.960 -0.002 0.000 0.230 193 G HA3 0.223 4.182 3.960 -0.002 0.000 0.230 193 G C -0.262 174.482 174.900 -0.261 0.000 1.386 193 G CA 0.604 45.602 45.100 -0.168 0.000 0.875 193 G HN 1.891 nan 8.290 nan 0.000 0.557 194 Y N 0.387 120.672 120.300 -0.025 0.000 2.457 194 Y HA 0.665 5.213 4.550 -0.002 0.000 0.333 194 Y C 1.128 177.006 175.900 -0.036 0.000 1.119 194 Y CA -0.328 57.755 58.100 -0.028 0.000 1.143 194 Y CB 1.871 40.315 38.460 -0.027 0.000 1.230 194 Y HN 0.975 nan 8.280 nan 0.000 0.469 195 S N 0.313 116.082 115.700 0.115 0.000 2.707 195 S HA 0.615 5.084 4.470 -0.002 0.000 0.276 195 S C 1.177 175.804 174.600 0.045 0.000 1.179 195 S CA -0.305 57.916 58.200 0.035 0.000 0.992 195 S CB 1.357 64.557 63.200 -0.001 0.000 1.030 195 S HN 0.875 nan 8.310 nan 0.000 0.554 196 A N 1.139 123.964 122.820 0.007 0.000 1.908 196 A HA 0.085 4.404 4.320 -0.002 0.000 0.218 196 A C 2.183 179.823 177.584 0.094 0.000 1.181 196 A CA 1.928 53.998 52.037 0.055 0.000 0.627 196 A CB -1.900 17.156 19.000 0.094 0.000 0.818 196 A HN 1.183 nan 8.150 nan 0.000 0.445 197 G N -0.500 108.371 108.800 0.118 0.000 2.442 197 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.219 197 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.219 197 G C 1.413 176.323 174.900 0.016 0.000 1.141 197 G CA 1.031 46.194 45.100 0.105 0.000 0.763 197 G HN 0.693 nan 8.290 nan 0.000 0.554 198 E N -0.095 120.132 120.200 0.045 0.000 2.216 198 E HA 0.033 4.382 4.350 -0.002 0.000 0.192 198 E C 2.704 179.314 176.600 0.017 0.000 0.988 198 E CA 0.051 56.492 56.400 0.069 0.000 0.834 198 E CB -0.014 29.783 29.700 0.161 0.000 0.772 198 E HN 0.317 nan 8.360 nan 0.000 0.479 199 R N 0.723 121.208 120.500 -0.024 0.000 2.066 199 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 199 R C 2.525 178.732 176.300 -0.156 0.000 1.131 199 R CA 0.957 56.986 56.100 -0.119 0.000 0.955 199 R CB -0.372 29.870 30.300 -0.097 0.000 0.851 199 R HN 0.206 nan 8.270 nan 0.000 0.432 200 I N 1.223 121.658 120.570 -0.225 0.000 2.127 200 I HA -0.270 3.898 4.170 -0.002 0.000 0.241 200 I C 2.253 178.197 176.117 -0.288 0.000 1.075 200 I CA 1.582 62.621 61.300 -0.435 0.000 1.334 200 I CB -0.064 37.380 38.000 -0.928 0.000 1.040 200 I HN 0.045 nan 8.210 nan 0.000 0.405 201 V N -1.314 118.506 119.914 -0.156 0.000 2.490 201 V HA -0.268 3.851 4.120 -0.002 0.000 0.250 201 V C 2.132 178.211 176.094 -0.024 0.000 1.061 201 V CA 2.257 64.554 62.300 -0.005 0.000 1.064 201 V CB -1.132 30.725 31.823 0.056 0.000 0.670 201 V HN 0.559 nan 8.190 nan 0.000 0.461 202 D N 0.728 121.094 120.400 -0.057 0.000 2.097 202 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 202 D C 1.927 178.183 176.300 -0.073 0.000 0.984 202 D CA 2.030 55.992 54.000 -0.064 0.000 0.826 202 D CB -0.318 40.408 40.800 -0.122 0.000 0.973 202 D HN 0.501 nan 8.370 nan 0.000 0.460 203 I N 0.232 120.745 120.570 -0.094 0.000 2.226 203 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 203 I C 2.307 178.402 176.117 -0.036 0.000 1.100 203 I CA 0.771 62.029 61.300 -0.070 0.000 1.374 203 I CB -0.185 37.781 38.000 -0.057 0.000 1.057 203 I HN 0.159 nan 8.210 nan 0.000 0.413 204 I N 0.536 121.085 120.570 -0.035 0.000 2.286 204 I HA -0.229 3.940 4.170 -0.002 0.000 0.245 204 I C 2.825 178.950 176.117 0.012 0.000 1.104 204 I CA 1.117 62.422 61.300 0.009 0.000 1.397 204 I CB -0.483 37.547 38.000 0.049 0.000 1.072 204 I HN 0.155 nan 8.210 nan 0.000 0.417 205 A N 1.175 123.997 122.820 0.004 0.000 1.883 205 A HA -0.274 4.045 4.320 -0.002 0.000 0.217 205 A C 2.480 180.062 177.584 -0.003 0.000 1.186 205 A CA 2.796 54.835 52.037 0.003 0.000 0.624 205 A CB -1.322 17.679 19.000 0.002 0.000 0.822 205 A HN 0.534 nan 8.150 nan 0.000 0.444 206 T N -2.237 112.309 114.554 -0.013 0.000 2.746 206 T HA -0.200 4.149 4.350 -0.002 0.000 0.267 206 T C 1.570 176.264 174.700 -0.010 0.000 1.039 206 T CA 1.879 63.970 62.100 -0.015 0.000 1.142 206 T CB -0.616 68.236 68.868 -0.027 0.000 0.866 206 T HN 0.421 nan 8.240 nan 0.000 0.444 207 D N 1.242 121.637 120.400 -0.007 0.000 2.182 207 D HA -0.043 4.596 4.640 -0.002 0.000 0.201 207 D C 1.814 178.116 176.300 0.002 0.000 0.986 207 D CA 0.835 54.834 54.000 -0.001 0.000 0.847 207 D CB -0.557 40.248 40.800 0.007 0.000 0.942 207 D HN 0.552 nan 8.370 nan 0.000 0.467 208 I N -0.291 120.282 120.570 0.004 0.000 2.850 208 I HA -0.167 4.002 4.170 -0.002 0.000 0.266 208 I C 0.887 177.003 176.117 -0.001 0.000 1.257 208 I CA 0.785 62.087 61.300 0.004 0.000 1.465 208 I CB -0.191 37.812 38.000 0.004 0.000 1.091 208 I HN 0.167 nan 8.210 nan 0.000 0.467 209 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 209 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 209 Q CA 0.000 55.800 55.803 -0.004 0.000 1.022 209 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481