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 1yl3_1_D DATA FIRST_RESID 60 DATA SEQUENCE QYRIIDFKRD KDGIPGRVAT IEYDPNRSAN IALINYADGE KRYIIAPKNL DATA SEQUENCE KVGMEIMSGP DADIKIGNAL PLENIPVGTL VHNIELKPGR GGQLVRAAGT DATA SEQUENCE SAQVLGKEGK YVIVRLASGE VRMILGKCRA TVGEVGNGGR TDKPFVKAGN DATA SEQUENCE KHHKMKAXXX XXPNVRGVAM NAVDHPFG 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 60 Q HA 0.000 nan 4.340 nan 0.000 0.214 60 Q C 0.000 175.931 176.000 -0.115 0.000 1.003 60 Q CA 0.000 55.671 55.803 -0.220 0.000 1.022 60 Q CB 0.000 28.624 28.738 -0.189 0.000 1.108 61 Y N 3.386 123.660 120.300 -0.043 0.000 2.999 61 Y HA -0.289 4.261 4.550 0.000 0.000 0.241 61 Y C 1.314 177.182 175.900 -0.054 0.000 0.897 61 Y CA 0.932 59.007 58.100 -0.042 0.000 0.931 61 Y CB -0.598 37.842 38.460 -0.033 0.000 1.011 61 Y HN 0.292 nan 8.280 nan 0.000 0.475 62 R N -0.564 119.960 120.500 0.040 0.000 2.781 62 R HA 0.601 4.941 4.340 0.000 0.000 0.269 62 R C -1.112 175.158 176.300 -0.050 0.000 1.025 62 R CA -0.715 55.372 56.100 -0.022 0.000 0.914 62 R CB 0.911 31.169 30.300 -0.071 0.000 1.236 62 R HN 0.085 nan 8.270 nan 0.000 0.465 63 I N 0.148 120.683 120.570 -0.057 0.000 4.412 63 I HA 0.546 4.716 4.170 0.000 0.000 0.217 63 I C 0.857 176.935 176.117 -0.064 0.000 1.248 63 I CA -0.641 60.627 61.300 -0.053 0.000 1.427 63 I CB -0.059 37.911 38.000 -0.051 0.000 1.430 63 I HN 0.783 nan 8.210 nan 0.000 0.486 64 I N -2.065 118.496 120.570 -0.014 0.000 1.126 64 I HA 0.183 4.353 4.170 0.000 0.000 0.335 64 I C -0.386 175.791 176.117 0.099 0.000 0.357 64 I CA -0.410 60.911 61.300 0.035 0.000 3.341 64 I CB -0.601 37.431 38.000 0.052 0.000 1.579 64 I HN 0.510 nan 8.210 nan 0.000 0.547 65 D N 1.072 121.566 120.400 0.158 0.000 2.549 65 D HA 0.525 5.165 4.640 0.000 0.000 0.270 65 D C -0.354 176.127 176.300 0.303 0.000 1.181 65 D CA -0.213 53.907 54.000 0.200 0.000 1.070 65 D CB 2.607 43.520 40.800 0.187 0.000 1.154 65 D HN 0.735 nan 8.370 nan 0.000 0.602 66 F N -0.363 119.618 119.950 0.053 0.000 2.548 66 F HA 0.150 4.677 4.527 0.000 0.000 0.362 66 F C -1.724 174.095 175.800 0.031 0.000 1.095 66 F CA -0.670 57.354 58.000 0.040 0.000 0.966 66 F CB -0.309 38.712 39.000 0.035 0.000 1.942 66 F HN 0.382 nan 8.300 nan 0.000 0.442 67 K N 0.819 121.157 120.400 -0.103 0.000 2.246 67 K HA 0.254 4.574 4.320 0.000 0.000 0.374 67 K C -1.730 174.843 176.600 -0.044 0.000 1.520 67 K CA -0.589 55.577 56.287 -0.202 0.000 1.192 67 K CB -0.663 31.639 32.500 -0.329 0.000 1.412 67 K HN 0.332 nan 8.250 nan 0.000 0.470 68 R N 1.476 121.964 120.500 -0.020 0.000 2.265 68 R HA 0.517 4.857 4.340 0.000 0.000 0.314 68 R C -0.295 176.017 176.300 0.019 0.000 1.053 68 R CA -0.136 55.996 56.100 0.054 0.000 0.931 68 R CB 0.619 30.971 30.300 0.087 0.000 1.024 68 R HN 0.582 nan 8.270 nan 0.000 0.457 69 D N 2.767 123.182 120.400 0.026 0.000 3.118 69 D HA 0.039 4.679 4.640 0.000 0.000 0.352 69 D C -0.955 175.350 176.300 0.008 0.000 1.498 69 D CA -0.081 53.923 54.000 0.006 0.000 0.759 69 D CB 0.608 41.400 40.800 -0.013 0.000 1.251 69 D HN 0.547 nan 8.370 nan 0.000 0.504 70 K N 0.213 120.631 120.400 0.029 0.000 2.803 70 K HA 0.434 4.754 4.320 0.000 0.000 0.229 70 K C -1.200 175.445 176.600 0.075 0.000 1.084 70 K CA -0.641 55.658 56.287 0.020 0.000 1.063 70 K CB 1.821 34.302 32.500 -0.032 0.000 1.254 70 K HN -0.250 nan 8.250 nan 0.000 0.551 71 D N 0.754 121.188 120.400 0.056 0.000 2.432 71 D HA 0.583 5.223 4.640 0.000 0.000 0.258 71 D C 1.205 177.540 176.300 0.058 0.000 1.146 71 D CA 1.160 55.199 54.000 0.065 0.000 1.015 71 D CB 1.189 42.008 40.800 0.031 0.000 1.107 71 D HN 0.622 nan 8.370 nan 0.000 0.529 72 G N -0.113 108.714 108.800 0.046 0.000 2.317 72 G HA2 -0.236 3.724 3.960 0.000 0.000 0.227 72 G HA3 -0.236 3.724 3.960 0.000 0.000 0.227 72 G C 0.444 175.374 174.900 0.051 0.000 1.042 72 G CA 0.166 45.286 45.100 0.033 0.000 0.623 72 G HN 0.542 nan 8.290 nan 0.000 0.509 73 I N 4.227 124.862 120.570 0.108 0.000 2.581 73 I HA 0.204 4.374 4.170 0.000 0.000 0.285 73 I C -1.334 174.823 176.117 0.068 0.000 1.129 73 I CA -1.381 60.024 61.300 0.176 0.000 1.397 73 I CB 0.207 38.469 38.000 0.436 0.000 1.399 73 I HN 0.084 nan 8.210 nan 0.000 0.537 74 P HA 0.025 nan 4.420 nan 0.000 0.265 74 P C -0.049 177.127 177.300 -0.206 0.000 1.193 74 P CA 0.051 63.110 63.100 -0.068 0.000 0.765 74 P CB 0.860 32.541 31.700 -0.030 0.000 0.823 75 G N 3.464 112.091 108.800 -0.288 0.000 2.814 75 G HA2 0.343 4.303 3.960 0.000 0.000 0.300 75 G HA3 0.343 4.303 3.960 0.000 0.000 0.300 75 G C -0.459 174.298 174.900 -0.238 0.000 1.406 75 G CA -0.566 44.264 45.100 -0.449 0.000 1.041 75 G HN 0.401 nan 8.290 nan 0.000 0.532 76 R N 2.041 122.434 120.500 -0.177 0.000 2.368 76 R HA 0.327 4.667 4.340 0.000 0.000 0.302 76 R C -0.008 176.228 176.300 -0.106 0.000 1.002 76 R CA -0.647 55.387 56.100 -0.111 0.000 0.929 76 R CB 1.760 32.015 30.300 -0.075 0.000 1.073 76 R HN 0.294 nan 8.270 nan 0.000 0.464 77 V N 5.478 125.339 119.914 -0.088 0.000 2.415 77 V HA -0.089 4.031 4.120 0.000 0.000 0.252 77 V C 1.450 177.502 176.094 -0.070 0.000 1.043 77 V CA 0.516 62.769 62.300 -0.078 0.000 1.149 77 V CB -0.280 31.503 31.823 -0.066 0.000 1.143 77 V HN 0.980 nan 8.190 nan 0.000 0.478 78 A N 5.475 128.249 122.820 -0.077 0.000 1.830 78 A HA 0.096 4.416 4.320 0.000 0.000 0.214 78 A C 1.056 178.601 177.584 -0.065 0.000 1.218 78 A CA 1.872 53.866 52.037 -0.072 0.000 0.628 78 A CB -0.243 18.701 19.000 -0.094 0.000 0.860 78 A HN 0.771 nan 8.150 nan 0.000 0.454 79 T N -2.521 111.987 114.554 -0.078 0.000 2.749 79 T HA 0.448 4.798 4.350 0.000 0.000 0.310 79 T C -0.445 174.237 174.700 -0.030 0.000 1.496 79 T CA -0.195 61.877 62.100 -0.047 0.000 1.006 79 T CB 0.563 69.417 68.868 -0.023 0.000 1.457 79 T HN 0.952 nan 8.240 nan 0.000 0.497 80 I N -0.106 120.477 120.570 0.020 0.000 2.849 80 I HA 0.350 4.520 4.170 0.000 0.000 0.288 80 I C -0.067 176.204 176.117 0.257 0.000 1.156 80 I CA 0.493 61.852 61.300 0.099 0.000 1.394 80 I CB -0.380 37.783 38.000 0.271 0.000 1.462 80 I HN 0.378 nan 8.210 nan 0.000 0.587 81 E N 6.168 126.488 120.200 0.200 0.000 3.037 81 E HA 0.210 4.560 4.350 0.000 0.000 0.220 81 E C -1.070 175.707 176.600 0.296 0.000 1.142 81 E CA -0.754 55.789 56.400 0.238 0.000 0.888 81 E CB 0.301 30.093 29.700 0.153 0.000 1.329 81 E HN 0.488 nan 8.360 nan 0.000 0.409 82 Y N 0.828 121.164 120.300 0.060 0.000 2.721 82 Y HA 0.027 4.577 4.550 0.000 0.000 0.329 82 Y C 0.665 176.605 175.900 0.067 0.000 1.211 82 Y CA 0.230 58.362 58.100 0.052 0.000 1.512 82 Y CB 0.293 38.772 38.460 0.032 0.000 1.249 82 Y HN 0.084 nan 8.280 nan 0.000 0.549 83 D N 5.270 125.788 120.400 0.197 0.000 2.375 83 D HA 0.196 4.836 4.640 0.000 0.000 0.247 83 D C -2.554 173.795 176.300 0.081 0.000 1.061 83 D CA -2.016 52.064 54.000 0.133 0.000 0.834 83 D CB 1.822 42.708 40.800 0.143 0.000 1.247 83 D HN 0.253 nan 8.370 nan 0.000 0.489 84 P HA 0.145 nan 4.420 nan 0.000 0.237 84 P C -0.561 176.754 177.300 0.024 0.000 1.788 84 P CA 0.027 63.142 63.100 0.025 0.000 1.061 84 P CB -0.449 31.250 31.700 -0.001 0.000 1.967 85 N N 1.681 120.401 118.700 0.033 0.000 1.855 85 N HA -0.002 4.738 4.740 0.000 0.000 0.227 85 N C 0.168 175.695 175.510 0.027 0.000 1.470 85 N CA -0.542 52.526 53.050 0.031 0.000 0.703 85 N CB 0.131 38.628 38.487 0.017 0.000 1.030 85 N HN 0.059 nan 8.380 nan 0.000 0.600 86 R N 0.930 121.451 120.500 0.034 0.000 2.557 86 R HA 0.027 4.367 4.340 0.000 0.000 0.114 86 R C -0.176 176.150 176.300 0.044 0.000 0.607 86 R CA 0.404 56.525 56.100 0.034 0.000 0.814 86 R CB -1.965 28.353 30.300 0.031 0.000 1.003 86 R HN 0.565 nan 8.270 nan 0.000 0.619 87 S N -0.831 114.895 115.700 0.044 0.000 3.550 87 S HA -0.131 4.339 4.470 0.000 0.000 0.372 87 S C 0.093 174.726 174.600 0.055 0.000 0.966 87 S CA 0.704 58.932 58.200 0.046 0.000 1.229 87 S CB -2.022 61.203 63.200 0.041 0.000 0.917 87 S HN 1.618 nan 8.310 nan 0.000 0.496 88 A N 1.373 124.232 122.820 0.066 0.000 2.402 88 A HA 0.687 5.007 4.320 0.000 0.000 0.291 88 A C -0.202 177.435 177.584 0.089 0.000 1.051 88 A CA -0.783 51.298 52.037 0.074 0.000 0.716 88 A CB 0.923 19.971 19.000 0.080 0.000 1.223 88 A HN 0.506 nan 8.150 nan 0.000 0.425 89 N N 1.077 119.823 118.700 0.078 0.000 2.508 89 N HA 0.683 5.423 4.740 0.000 0.000 0.285 89 N C -0.959 174.591 175.510 0.068 0.000 1.144 89 N CA 0.008 53.115 53.050 0.094 0.000 0.978 89 N CB 1.710 40.240 38.487 0.072 0.000 1.180 89 N HN 0.513 nan 8.380 nan 0.000 0.484 90 I N 0.059 120.687 120.570 0.095 0.000 3.279 90 I HA 0.532 4.702 4.170 0.000 0.000 0.315 90 I C -0.828 175.322 176.117 0.055 0.000 1.225 90 I CA -0.782 60.570 61.300 0.087 0.000 0.947 90 I CB 1.964 40.058 38.000 0.156 0.000 1.293 90 I HN 0.569 nan 8.210 nan 0.000 0.468 91 A N 2.245 125.073 122.820 0.014 0.000 2.413 91 A HA 0.854 5.174 4.320 0.000 0.000 0.307 91 A C -1.595 175.918 177.584 -0.119 0.000 1.087 91 A CA -0.539 51.466 52.037 -0.053 0.000 0.750 91 A CB 0.977 19.938 19.000 -0.066 0.000 1.296 91 A HN 0.483 nan 8.150 nan 0.000 0.423 92 L N 1.727 122.791 121.223 -0.265 0.000 2.360 92 L HA 0.311 4.651 4.340 0.000 0.000 0.276 92 L C 0.016 176.788 176.870 -0.163 0.000 1.121 92 L CA 0.234 54.842 54.840 -0.388 0.000 0.845 92 L CB 0.492 42.200 42.059 -0.585 0.000 1.143 92 L HN 0.621 nan 8.230 nan 0.000 0.452 93 I N 4.243 124.765 120.570 -0.079 0.000 2.440 93 I HA 0.297 4.467 4.170 0.000 0.000 0.294 93 I C -0.252 175.858 176.117 -0.013 0.000 0.995 93 I CA -0.081 61.185 61.300 -0.057 0.000 1.306 93 I CB 0.738 38.707 38.000 -0.052 0.000 1.407 93 I HN 0.512 nan 8.210 nan 0.000 0.501 94 N N 6.827 125.501 118.700 -0.044 0.000 2.476 94 N HA 0.225 4.965 4.740 0.000 0.000 0.257 94 N C -1.210 174.303 175.510 0.004 0.000 0.970 94 N CA -0.315 52.742 53.050 0.012 0.000 0.938 94 N CB 1.004 39.484 38.487 -0.011 0.000 1.144 94 N HN 0.425 nan 8.380 nan 0.000 0.500 95 Y N 0.978 121.270 120.300 -0.014 0.000 2.354 95 Y HA 0.320 4.870 4.550 0.000 0.000 0.322 95 Y C 1.680 177.575 175.900 -0.008 0.000 1.253 95 Y CA -0.163 57.931 58.100 -0.010 0.000 1.272 95 Y CB 1.058 39.515 38.460 -0.005 0.000 1.255 95 Y HN 0.636 nan 8.280 nan 0.000 0.500 96 A N 1.370 124.315 122.820 0.208 0.000 2.428 96 A HA -0.426 3.894 4.320 0.000 0.000 0.232 96 A C 1.920 179.562 177.584 0.096 0.000 1.624 96 A CA 2.627 54.735 52.037 0.119 0.000 0.985 96 A CB -1.436 17.634 19.000 0.118 0.000 0.733 96 A HN 0.952 nan 8.150 nan 0.000 0.525 97 D N -1.138 119.312 120.400 0.083 0.000 2.401 97 D HA 0.066 4.706 4.640 0.000 0.000 0.217 97 D C 1.249 177.571 176.300 0.038 0.000 0.978 97 D CA 2.432 56.457 54.000 0.042 0.000 0.951 97 D CB -0.540 40.267 40.800 0.012 0.000 0.879 97 D HN 1.304 nan 8.370 nan 0.000 0.497 98 G N -0.255 108.582 108.800 0.061 0.000 2.279 98 G HA2 -0.290 3.670 3.960 0.000 0.000 0.223 98 G HA3 -0.290 3.670 3.960 0.000 0.000 0.223 98 G C -0.020 174.913 174.900 0.056 0.000 1.015 98 G CA 0.092 45.221 45.100 0.049 0.000 0.621 98 G HN 0.625 nan 8.290 nan 0.000 0.506 99 E N 1.770 121.993 120.200 0.040 0.000 2.585 99 E HA 0.419 4.769 4.350 0.000 0.000 0.252 99 E C 0.271 176.924 176.600 0.087 0.000 0.981 99 E CA 0.396 56.795 56.400 -0.002 0.000 0.943 99 E CB 0.643 30.269 29.700 -0.124 0.000 0.923 99 E HN 0.535 nan 8.360 nan 0.000 0.486 100 K N 2.726 123.182 120.400 0.094 0.000 2.296 100 K HA 0.581 4.901 4.320 0.000 0.000 0.243 100 K C -0.214 176.497 176.600 0.185 0.000 1.082 100 K CA -1.133 55.256 56.287 0.169 0.000 0.929 100 K CB 1.480 34.030 32.500 0.083 0.000 1.353 100 K HN 0.369 nan 8.250 nan 0.000 0.536 101 R N 1.038 121.644 120.500 0.176 0.000 3.008 101 R HA 0.098 4.438 4.340 0.000 0.000 0.284 101 R C -1.720 174.684 176.300 0.174 0.000 1.187 101 R CA -0.508 55.708 56.100 0.194 0.000 1.139 101 R CB 0.659 31.105 30.300 0.244 0.000 1.273 101 R HN 0.519 nan 8.270 nan 0.000 0.410 102 Y N 3.665 124.011 120.300 0.077 0.000 2.784 102 Y HA 0.094 4.644 4.550 0.000 0.000 0.355 102 Y C 0.855 176.800 175.900 0.075 0.000 1.198 102 Y CA 0.596 58.736 58.100 0.065 0.000 1.588 102 Y CB 0.116 38.611 38.460 0.057 0.000 1.220 102 Y HN 0.429 nan 8.280 nan 0.000 0.517 103 I N 4.914 125.583 120.570 0.164 0.000 2.648 103 I HA 0.351 4.521 4.170 0.000 0.000 0.304 103 I C -0.250 175.927 176.117 0.101 0.000 1.009 103 I CA -1.831 59.544 61.300 0.124 0.000 1.114 103 I CB 1.062 39.109 38.000 0.077 0.000 1.293 103 I HN 0.442 nan 8.210 nan 0.000 0.449 104 I N 5.782 126.413 120.570 0.102 0.000 3.417 104 I HA -0.084 4.086 4.170 0.000 0.000 0.317 104 I C 1.488 177.655 176.117 0.082 0.000 1.257 104 I CA 0.928 62.288 61.300 0.099 0.000 1.379 104 I CB -1.300 36.753 38.000 0.088 0.000 1.419 104 I HN 0.719 nan 8.210 nan 0.000 0.507 105 A N 6.991 129.859 122.820 0.080 0.000 1.925 105 A HA -0.255 4.065 4.320 0.000 0.000 0.244 105 A C -0.396 177.214 177.584 0.043 0.000 1.963 105 A CA 1.795 53.861 52.037 0.049 0.000 0.753 105 A CB -2.695 16.334 19.000 0.049 0.000 0.842 105 A HN 0.835 nan 8.150 nan 0.000 0.530 106 P HA -0.186 nan 4.420 nan 0.000 0.065 106 P C -0.045 177.273 177.300 0.031 0.000 0.725 106 P CA 1.261 64.442 63.100 0.136 0.000 1.040 106 P CB -0.803 31.032 31.700 0.224 0.000 1.792 107 K N 3.371 123.759 120.400 -0.020 0.000 2.611 107 K HA -0.200 4.120 4.320 0.000 0.000 0.280 107 K C 1.420 177.997 176.600 -0.038 0.000 0.964 107 K CA 1.426 57.683 56.287 -0.049 0.000 1.029 107 K CB 0.065 32.530 32.500 -0.058 0.000 0.862 107 K HN 0.631 nan 8.250 nan 0.000 0.501 108 N N 1.490 120.157 118.700 -0.055 0.000 3.859 108 N HA -0.279 4.461 4.740 0.000 0.000 0.239 108 N C -0.329 175.153 175.510 -0.048 0.000 0.310 108 N CA 0.937 53.960 53.050 -0.046 0.000 2.855 108 N CB -1.196 37.275 38.487 -0.028 0.000 1.509 108 N HN 0.497 nan 8.380 nan 0.000 0.296 109 L N 3.475 124.677 121.223 -0.035 0.000 8.040 109 L HA -0.178 4.162 4.340 0.000 0.000 0.458 109 L C 0.521 177.361 176.870 -0.049 0.000 1.776 109 L CA 0.834 55.651 54.840 -0.038 0.000 0.447 109 L CB -1.404 40.633 42.059 -0.037 0.000 1.404 109 L HN 0.281 nan 8.230 nan 0.000 0.239 110 K N 0.094 120.466 120.400 -0.046 0.000 2.600 110 K HA -0.157 4.163 4.320 0.000 0.000 0.271 110 K C 1.605 178.177 176.600 -0.046 0.000 0.994 110 K CA 0.060 56.319 56.287 -0.047 0.000 1.026 110 K CB 0.481 32.961 32.500 -0.032 0.000 0.817 110 K HN 0.089 nan 8.250 nan 0.000 0.492 111 V N 1.461 121.350 119.914 -0.041 0.000 2.277 111 V HA -0.273 3.848 4.120 0.000 0.000 0.255 111 V C 1.716 177.791 176.094 -0.032 0.000 1.074 111 V CA 2.333 64.613 62.300 -0.032 0.000 1.058 111 V CB -1.028 30.788 31.823 -0.011 0.000 0.656 111 V HN 0.997 nan 8.190 nan 0.000 0.449 112 G N 0.696 109.480 108.800 -0.027 0.000 2.529 112 G HA2 0.012 3.972 3.960 0.000 0.000 0.285 112 G HA3 0.012 3.972 3.960 0.000 0.000 0.285 112 G C 0.175 175.055 174.900 -0.034 0.000 0.632 112 G CA -0.112 44.972 45.100 -0.026 0.000 2.116 112 G HN 0.440 nan 8.290 nan 0.000 0.538 113 M N 1.120 120.696 119.600 -0.039 0.000 2.148 113 M HA -0.111 4.369 4.480 0.000 0.000 0.443 113 M C 0.687 176.958 176.300 -0.048 0.000 1.197 113 M CA 1.415 56.685 55.300 -0.049 0.000 0.698 113 M CB 0.341 32.913 32.600 -0.046 0.000 1.885 113 M HN 0.711 nan 8.290 nan 0.000 0.540 114 E N 1.699 121.863 120.200 -0.059 0.000 2.925 114 E HA 0.305 4.655 4.350 0.000 0.000 0.109 114 E C -0.905 175.660 176.600 -0.058 0.000 0.832 114 E CA -0.139 56.229 56.400 -0.053 0.000 1.502 114 E CB -1.107 28.569 29.700 -0.040 0.000 0.930 114 E HN 0.471 nan 8.360 nan 0.000 0.374 115 I N -3.529 116.994 120.570 -0.078 0.000 3.788 115 I HA 0.778 4.948 4.170 0.000 0.000 0.292 115 I C 0.207 176.259 176.117 -0.108 0.000 1.169 115 I CA -0.911 60.342 61.300 -0.078 0.000 1.279 115 I CB 0.208 38.169 38.000 -0.065 0.000 1.190 115 I HN 0.092 nan 8.210 nan 0.000 0.402 116 M N -1.517 118.019 119.600 -0.107 0.000 1.440 116 M HA 0.302 4.782 4.480 0.000 0.000 0.569 116 M C -1.392 174.854 176.300 -0.089 0.000 2.222 116 M CA 0.641 55.862 55.300 -0.131 0.000 0.524 116 M CB -0.041 32.483 32.600 -0.127 0.000 4.344 116 M HN 0.974 nan 8.290 nan 0.000 0.456 117 S N -1.286 114.375 115.700 -0.065 0.000 2.630 117 S HA 0.622 5.092 4.470 0.000 0.000 0.278 117 S C -0.766 173.815 174.600 -0.030 0.000 1.136 117 S CA -0.140 58.031 58.200 -0.048 0.000 1.094 117 S CB 0.670 63.838 63.200 -0.054 0.000 1.232 117 S HN 1.815 nan 8.310 nan 0.000 0.452 118 G N 0.269 109.054 108.800 -0.025 0.000 2.317 118 G HA2 0.379 4.339 3.960 0.000 0.000 0.445 118 G HA3 0.379 4.339 3.960 0.000 0.000 0.445 118 G C -3.049 171.842 174.900 -0.014 0.000 1.486 118 G CA -0.046 45.045 45.100 -0.014 0.000 0.991 118 G HN 0.511 nan 8.290 nan 0.000 0.660 119 P HA -0.314 nan 4.420 nan 0.000 0.229 119 P C 1.577 178.868 177.300 -0.014 0.000 1.073 119 P CA 2.564 65.657 63.100 -0.011 0.000 1.022 119 P CB -0.147 31.549 31.700 -0.006 0.000 0.752 120 D N -0.172 120.221 120.400 -0.013 0.000 1.706 120 D HA 0.097 4.737 4.640 0.000 0.000 0.299 120 D C 0.696 176.985 176.300 -0.018 0.000 1.173 120 D CA 1.483 55.475 54.000 -0.014 0.000 1.020 120 D CB -0.557 40.235 40.800 -0.013 0.000 1.690 120 D HN 0.361 nan 8.370 nan 0.000 0.585 121 A N -1.004 121.804 122.820 -0.019 0.000 2.361 121 A HA 0.438 4.758 4.320 0.000 0.000 0.297 121 A C -1.914 175.657 177.584 -0.021 0.000 1.036 121 A CA 0.019 52.043 52.037 -0.021 0.000 0.589 121 A CB 0.578 19.566 19.000 -0.020 0.000 1.418 121 A HN 0.899 nan 8.150 nan 0.000 0.539 122 D N -0.902 119.485 120.400 -0.022 0.000 3.531 122 D HA -0.060 4.580 4.640 0.000 0.000 0.125 122 D C -0.626 175.661 176.300 -0.022 0.000 0.874 122 D CA -0.388 53.600 54.000 -0.021 0.000 2.008 122 D CB -1.534 39.251 40.800 -0.024 0.000 0.489 122 D HN 0.417 nan 8.370 nan 0.000 0.904 123 I N 0.287 120.846 120.570 -0.019 0.000 3.251 123 I HA -0.181 3.989 4.170 0.000 0.000 0.297 123 I C 0.980 177.088 176.117 -0.014 0.000 1.309 123 I CA 0.777 62.067 61.300 -0.016 0.000 1.356 123 I CB -1.114 36.879 38.000 -0.012 0.000 1.054 123 I HN 0.132 nan 8.210 nan 0.000 0.551 124 K N 1.301 121.690 120.400 -0.018 0.000 2.320 124 K HA -0.012 4.308 4.320 0.000 0.000 0.269 124 K C 0.488 177.079 176.600 -0.015 0.000 1.182 124 K CA 0.259 56.535 56.287 -0.018 0.000 1.190 124 K CB -0.635 31.851 32.500 -0.024 0.000 0.850 124 K HN 0.229 nan 8.250 nan 0.000 0.467 125 I N 2.243 122.810 120.570 -0.006 0.000 3.229 125 I HA -0.283 3.887 4.170 0.000 0.000 0.341 125 I C 1.249 177.369 176.117 0.005 0.000 1.181 125 I CA 1.874 63.178 61.300 0.007 0.000 1.491 125 I CB -0.151 37.855 38.000 0.009 0.000 1.281 125 I HN 0.935 nan 8.210 nan 0.000 0.524 126 G N 5.678 114.494 108.800 0.026 0.000 2.615 126 G HA2 -0.217 3.743 3.960 0.000 0.000 0.218 126 G HA3 -0.217 3.743 3.960 0.000 0.000 0.218 126 G C -0.381 174.502 174.900 -0.028 0.000 1.339 126 G CA -0.253 44.856 45.100 0.015 0.000 0.884 126 G HN 1.072 nan 8.290 nan 0.000 0.559 127 N N -1.505 117.162 118.700 -0.055 0.000 4.931 127 N HA 0.170 4.910 4.740 0.000 0.000 0.352 127 N C 0.045 175.505 175.510 -0.082 0.000 1.387 127 N CA 1.858 54.867 53.050 -0.068 0.000 2.854 127 N CB -0.882 37.573 38.487 -0.053 0.000 0.453 127 N HN 2.404 nan 8.380 nan 0.000 0.814 128 A N -0.162 122.611 122.820 -0.078 0.000 2.524 128 A HA 0.984 5.304 4.320 0.000 0.000 0.289 128 A C -0.909 176.640 177.584 -0.059 0.000 1.248 128 A CA -0.401 51.587 52.037 -0.081 0.000 0.712 128 A CB 1.709 20.647 19.000 -0.103 0.000 1.312 128 A HN 0.662 nan 8.150 nan 0.000 0.441 129 L N -2.161 119.027 121.223 -0.058 0.000 3.199 129 L HA 0.365 4.705 4.340 0.000 0.000 0.300 129 L C -2.799 174.045 176.870 -0.044 0.000 0.915 129 L CA -0.980 53.834 54.840 -0.044 0.000 1.051 129 L CB 1.855 43.893 42.059 -0.036 0.000 1.631 129 L HN 0.496 nan 8.230 nan 0.000 0.369 130 P HA 0.216 nan 4.420 nan 0.000 0.271 130 P C 0.326 177.606 177.300 -0.035 0.000 1.244 130 P CA -0.130 62.949 63.100 -0.035 0.000 0.793 130 P CB 0.371 32.053 31.700 -0.029 0.000 0.984 131 L N -0.669 120.535 121.223 -0.032 0.000 2.478 131 L HA 0.001 4.341 4.340 0.000 0.000 0.223 131 L C 2.040 178.889 176.870 -0.035 0.000 1.140 131 L CA 1.008 55.830 54.840 -0.029 0.000 0.842 131 L CB -0.858 41.188 42.059 -0.022 0.000 0.953 131 L HN 0.427 nan 8.230 nan 0.000 0.452 132 E N 1.408 121.586 120.200 -0.036 0.000 1.993 132 E HA -0.144 4.206 4.350 0.000 0.000 0.198 132 E C 0.532 177.110 176.600 -0.037 0.000 0.999 132 E CA 0.718 57.094 56.400 -0.040 0.000 0.850 132 E CB 0.099 29.779 29.700 -0.033 0.000 0.796 132 E HN 0.425 nan 8.360 nan 0.000 0.482 133 N N 1.350 120.031 118.700 -0.032 0.000 2.670 133 N HA 0.041 4.781 4.740 0.000 0.000 0.296 133 N C -0.816 174.677 175.510 -0.029 0.000 1.216 133 N CA 0.787 53.820 53.050 -0.028 0.000 1.123 133 N CB -0.164 38.308 38.487 -0.026 0.000 1.459 133 N HN 0.196 nan 8.380 nan 0.000 0.509 134 I N 2.314 122.867 120.570 -0.029 0.000 2.649 134 I HA 0.198 4.368 4.170 0.000 0.000 0.289 134 I C -2.404 173.699 176.117 -0.022 0.000 1.222 134 I CA -1.839 59.446 61.300 -0.025 0.000 1.046 134 I CB 3.488 41.473 38.000 -0.026 0.000 1.272 134 I HN 0.002 nan 8.210 nan 0.000 0.425 135 P HA 0.129 nan 4.420 nan 0.000 0.276 135 P C -0.478 176.815 177.300 -0.010 0.000 1.235 135 P CA -0.163 62.929 63.100 -0.014 0.000 0.772 135 P CB 1.378 33.072 31.700 -0.010 0.000 0.871 136 V N 3.564 123.471 119.914 -0.011 0.000 2.470 136 V HA 0.382 4.502 4.120 0.000 0.000 0.276 136 V C 1.527 177.619 176.094 -0.003 0.000 1.040 136 V CA 1.617 63.912 62.300 -0.008 0.000 1.008 136 V CB -0.090 31.726 31.823 -0.011 0.000 0.990 136 V HN 1.056 nan 8.190 nan 0.000 0.477 137 G N 3.568 112.368 108.800 0.001 0.000 2.159 137 G HA2 -0.164 3.796 3.960 0.000 0.000 0.170 137 G HA3 -0.164 3.796 3.960 0.000 0.000 0.170 137 G C 0.133 175.037 174.900 0.006 0.000 1.007 137 G CA -0.124 44.978 45.100 0.003 0.000 0.672 137 G HN 0.960 nan 8.290 nan 0.000 0.507 138 T N 0.225 114.784 114.554 0.009 0.000 2.829 138 T HA 0.679 5.029 4.350 0.000 0.000 0.282 138 T C 0.140 174.857 174.700 0.028 0.000 0.990 138 T CA -0.741 61.368 62.100 0.016 0.000 1.028 138 T CB 2.049 70.924 68.868 0.012 0.000 0.951 138 T HN 1.101 nan 8.240 nan 0.000 0.460 139 L N 2.129 123.375 121.223 0.038 0.000 2.281 139 L HA 0.769 5.109 4.340 0.000 0.000 0.285 139 L C -0.309 176.635 176.870 0.122 0.000 1.074 139 L CA -0.877 53.997 54.840 0.056 0.000 0.817 139 L CB -0.251 41.825 42.059 0.028 0.000 1.168 139 L HN 0.541 nan 8.230 nan 0.000 0.434 140 V N 2.032 122.044 119.914 0.164 0.000 3.158 140 V HA 0.774 4.894 4.120 0.000 0.000 0.311 140 V C -0.388 175.970 176.094 0.440 0.000 1.181 140 V CA -0.591 61.861 62.300 0.254 0.000 1.054 140 V CB 2.057 33.922 31.823 0.069 0.000 1.085 140 V HN 1.073 nan 8.190 nan 0.000 0.446 141 H N -0.532 118.537 119.070 -0.002 0.000 3.054 141 H HA 0.505 5.061 4.556 0.000 0.000 0.271 141 H C -0.078 175.247 175.328 -0.004 0.000 1.551 141 H CA -0.887 55.164 56.048 0.005 0.000 1.196 141 H CB 0.482 30.251 29.762 0.011 0.000 1.867 141 H HN 0.651 nan 8.280 nan 0.000 0.637 142 N N -0.586 118.090 118.700 -0.041 0.000 2.878 142 N HA -0.172 4.568 4.740 0.000 0.000 0.247 142 N C -0.406 175.056 175.510 -0.080 0.000 1.021 142 N CA 0.812 53.791 53.050 -0.118 0.000 0.873 142 N CB -1.252 37.093 38.487 -0.237 0.000 1.128 142 N HN 0.444 nan 8.380 nan 0.000 0.571 143 I N 2.162 122.726 120.570 -0.010 0.000 4.127 143 I HA -0.178 3.992 4.170 0.000 0.000 0.344 143 I C 1.192 177.304 176.117 -0.008 0.000 1.072 143 I CA 1.179 62.485 61.300 0.010 0.000 2.805 143 I CB -0.723 37.308 38.000 0.050 0.000 1.912 143 I HN 0.104 nan 8.210 nan 0.000 1.330 144 E N 4.699 124.874 120.200 -0.041 0.000 2.029 144 E HA 0.023 4.373 4.350 0.000 0.000 0.276 144 E C 0.750 177.341 176.600 -0.015 0.000 1.163 144 E CA -0.164 56.208 56.400 -0.046 0.000 0.909 144 E CB 0.562 30.215 29.700 -0.077 0.000 1.046 144 E HN 0.570 nan 8.360 nan 0.000 0.406 145 L N 4.108 125.334 121.223 0.004 0.000 1.890 145 L HA -0.016 4.324 4.340 0.000 0.000 0.219 145 L C 0.598 177.475 176.870 0.012 0.000 1.104 145 L CA 1.163 56.012 54.840 0.016 0.000 0.792 145 L CB -0.190 41.885 42.059 0.027 0.000 0.887 145 L HN 0.370 nan 8.230 nan 0.000 0.432 146 K N 1.311 121.721 120.400 0.016 0.000 2.379 146 K HA 0.118 4.438 4.320 0.000 0.000 0.284 146 K C -1.957 174.646 176.600 0.004 0.000 1.044 146 K CA -2.177 54.119 56.287 0.014 0.000 0.974 146 K CB -0.070 32.441 32.500 0.019 0.000 0.962 146 K HN 0.157 nan 8.250 nan 0.000 0.474 147 P HA -0.232 nan 4.420 nan 0.000 0.032 147 P C 0.078 177.370 177.300 -0.014 0.000 0.805 147 P CA 1.368 64.466 63.100 -0.004 0.000 1.022 147 P CB -0.802 30.900 31.700 0.003 0.000 1.877 148 G N -0.135 108.649 108.800 -0.025 0.000 2.932 148 G HA2 -0.134 3.826 3.960 0.000 0.000 0.180 148 G HA3 -0.134 3.826 3.960 0.000 0.000 0.180 148 G C 0.125 175.005 174.900 -0.034 0.000 1.072 148 G CA -0.828 44.245 45.100 -0.044 0.000 0.997 148 G HN 0.277 nan 8.290 nan 0.000 0.541 149 R N 0.656 121.134 120.500 -0.035 0.000 2.791 149 R HA 0.506 4.846 4.340 0.000 0.000 0.357 149 R C 1.280 177.568 176.300 -0.021 0.000 1.173 149 R CA 0.203 56.318 56.100 0.025 0.000 1.060 149 R CB 0.267 30.606 30.300 0.065 0.000 1.406 149 R HN 1.859 nan 8.270 nan 0.000 0.580 150 G N 0.273 108.886 108.800 -0.312 0.000 2.645 150 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 150 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 150 G C 0.105 174.470 174.900 -0.893 0.000 1.331 150 G CA -0.546 43.835 45.100 -1.199 0.000 0.890 150 G HN 0.498 nan 8.290 nan 0.000 0.572 151 G N -1.319 106.803 108.800 -1.129 0.000 2.483 151 G HA2 0.507 4.467 3.960 0.000 0.000 0.248 151 G HA3 0.507 4.467 3.960 0.000 0.000 0.248 151 G C 0.061 174.961 174.900 -0.001 0.000 1.248 151 G CA 0.213 45.134 45.100 -0.298 0.000 0.838 151 G HN 0.676 nan 8.290 nan 0.000 0.566 152 Q N 0.167 119.980 119.800 0.023 0.000 2.628 152 Q HA 0.586 4.926 4.340 0.000 0.000 0.397 152 Q C -0.270 175.776 176.000 0.078 0.000 0.916 152 Q CA -0.194 55.654 55.803 0.076 0.000 1.071 152 Q CB 0.548 29.311 28.738 0.042 0.000 1.367 152 Q HN 0.438 nan 8.270 nan 0.000 0.404 153 L N -2.527 118.759 121.223 0.104 0.000 2.587 153 L HA -0.073 4.267 4.340 0.000 0.000 0.311 153 L C -0.906 176.026 176.870 0.104 0.000 0.698 153 L CA -0.351 54.544 54.840 0.092 0.000 1.165 153 L CB -0.136 41.965 42.059 0.069 0.000 1.776 153 L HN -0.148 nan 8.230 nan 0.000 0.342 154 V N 3.337 123.305 119.914 0.091 0.000 5.306 154 V HA -0.207 3.913 4.120 0.000 0.000 0.212 154 V C -0.199 175.962 176.094 0.112 0.000 0.989 154 V CA 1.074 63.430 62.300 0.094 0.000 0.840 154 V CB -1.293 30.595 31.823 0.107 0.000 0.621 154 V HN 0.480 nan 8.190 nan 0.000 0.383 155 R N 3.868 124.421 120.500 0.089 0.000 2.637 155 R HA 0.788 5.128 4.340 0.000 0.000 0.291 155 R C 0.982 177.320 176.300 0.063 0.000 0.963 155 R CA 0.007 56.162 56.100 0.091 0.000 0.901 155 R CB 1.401 31.751 30.300 0.084 0.000 1.160 155 R HN 0.948 nan 8.270 nan 0.000 0.457 156 A N 2.745 125.599 122.820 0.057 0.000 3.941 156 A HA -0.404 3.916 4.320 0.000 0.000 0.355 156 A C 0.994 178.590 177.584 0.020 0.000 1.675 156 A CA 2.442 54.501 52.037 0.037 0.000 0.874 156 A CB -1.964 17.058 19.000 0.037 0.000 1.486 156 A HN 1.768 nan 8.150 nan 0.000 0.583 157 A N -0.009 122.825 122.820 0.023 0.000 1.708 157 A HA 0.167 4.487 4.320 0.000 0.000 0.237 157 A C 2.352 179.924 177.584 -0.019 0.000 1.162 157 A CA 1.671 53.715 52.037 0.012 0.000 0.778 157 A CB -1.838 17.179 19.000 0.029 0.000 1.127 157 A HN 2.661 nan 8.150 nan 0.000 0.305 158 G N 1.445 110.228 108.800 -0.029 0.000 2.988 158 G HA2 -0.126 3.834 3.960 0.000 0.000 0.204 158 G HA3 -0.126 3.834 3.960 0.000 0.000 0.204 158 G C 0.901 175.755 174.900 -0.077 0.000 1.378 158 G CA 1.067 46.131 45.100 -0.060 0.000 0.781 158 G HN 1.120 nan 8.290 nan 0.000 0.738 159 T N 0.743 115.268 114.554 -0.047 0.000 2.903 159 T HA 0.312 4.662 4.350 0.000 0.000 0.299 159 T C 1.071 175.750 174.700 -0.034 0.000 1.041 159 T CA 0.658 62.734 62.100 -0.038 0.000 1.138 159 T CB 0.720 69.578 68.868 -0.016 0.000 1.040 159 T HN 0.713 nan 8.240 nan 0.000 0.524 160 S N 1.971 117.653 115.700 -0.029 0.000 4.150 160 S HA 0.821 5.291 4.470 0.000 0.000 0.193 160 S C 0.005 174.624 174.600 0.032 0.000 1.010 160 S CA -0.342 57.862 58.200 0.006 0.000 1.650 160 S CB 0.555 63.760 63.200 0.008 0.000 0.823 160 S HN 0.998 nan 8.310 nan 0.000 0.794 161 A N 0.345 123.198 122.820 0.054 0.000 2.401 161 A HA 0.809 5.129 4.320 0.000 0.000 0.310 161 A C -1.704 175.905 177.584 0.042 0.000 1.075 161 A CA -0.692 51.371 52.037 0.044 0.000 0.746 161 A CB 1.480 20.509 19.000 0.047 0.000 1.277 161 A HN 0.490 nan 8.150 nan 0.000 0.425 162 Q N 0.536 120.354 119.800 0.030 0.000 2.333 162 Q HA 0.467 4.807 4.340 0.000 0.000 0.267 162 Q C -0.570 175.443 176.000 0.021 0.000 1.012 162 Q CA -0.650 55.167 55.803 0.024 0.000 0.824 162 Q CB 1.798 30.546 28.738 0.018 0.000 1.290 162 Q HN 0.390 nan 8.270 nan 0.000 0.449 163 V N 3.821 123.745 119.914 0.017 0.000 2.220 163 V HA -0.018 4.102 4.120 0.000 0.000 0.236 163 V C 0.091 176.190 176.094 0.009 0.000 1.314 163 V CA 0.341 62.647 62.300 0.010 0.000 1.349 163 V CB -0.861 30.963 31.823 0.002 0.000 1.428 163 V HN 0.631 nan 8.190 nan 0.000 0.495 164 L N 4.645 125.876 121.223 0.013 0.000 2.598 164 L HA 0.608 4.948 4.340 0.000 0.000 0.241 164 L C 0.897 177.776 176.870 0.014 0.000 1.244 164 L CA 0.370 55.217 54.840 0.013 0.000 1.198 164 L CB -0.101 41.967 42.059 0.015 0.000 1.448 164 L HN 0.774 nan 8.230 nan 0.000 0.406 165 G N 1.465 110.270 108.800 0.008 0.000 2.895 165 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 165 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 165 G C -1.011 173.892 174.900 0.005 0.000 1.108 165 G CA -0.378 44.726 45.100 0.006 0.000 0.761 165 G HN 0.517 nan 8.290 nan 0.000 0.611 166 K N 0.515 120.905 120.400 -0.016 0.000 2.508 166 K HA 0.873 5.193 4.320 0.000 0.000 0.260 166 K C -0.984 175.552 176.600 -0.107 0.000 0.949 166 K CA -1.171 55.091 56.287 -0.043 0.000 0.834 166 K CB 2.694 35.157 32.500 -0.060 0.000 1.365 166 K HN 0.447 nan 8.250 nan 0.000 0.437 167 E N 1.049 121.110 120.200 -0.231 0.000 2.393 167 E HA 0.362 4.712 4.350 0.000 0.000 0.273 167 E C 0.403 176.015 176.600 -1.646 0.000 0.918 167 E CA -0.358 55.757 56.400 -0.476 0.000 0.773 167 E CB 1.274 31.034 29.700 0.100 0.000 1.275 167 E HN 0.928 nan 8.360 nan 0.000 0.451 168 G N 1.938 109.977 108.800 -1.268 0.000 2.477 168 G HA2 -0.384 3.576 3.960 0.000 0.000 0.740 168 G HA3 -0.384 3.576 3.960 0.000 0.000 0.740 168 G C -0.012 174.389 174.900 -0.833 0.000 1.399 168 G CA 0.666 45.137 45.100 -1.048 0.000 0.902 168 G HN 0.479 nan 8.290 nan 0.000 0.507 169 K N 1.047 121.357 120.400 -0.151 0.000 3.225 169 K HA 0.330 4.650 4.320 0.000 0.000 0.282 169 K C -0.624 176.083 176.600 0.179 0.000 1.060 169 K CA 0.371 56.673 56.287 0.025 0.000 1.186 169 K CB -0.539 32.024 32.500 0.105 0.000 1.214 169 K HN 0.509 nan 8.250 nan 0.000 0.428 170 Y N -3.007 117.292 120.300 -0.002 0.000 2.441 170 Y HA 0.508 5.058 4.550 0.000 0.000 0.334 170 Y C -0.676 175.224 175.900 -0.001 0.000 1.061 170 Y CA -1.891 56.208 58.100 -0.001 0.000 1.032 170 Y CB 0.770 39.230 38.460 0.000 0.000 1.266 170 Y HN -0.203 nan 8.280 nan 0.000 0.441 171 V N 1.210 121.160 119.914 0.060 0.000 2.680 171 V HA 0.591 4.711 4.120 0.000 0.000 0.309 171 V C -0.265 175.858 176.094 0.049 0.000 1.052 171 V CA -1.233 61.072 62.300 0.008 0.000 0.908 171 V CB 1.995 33.808 31.823 -0.017 0.000 1.001 171 V HN 0.869 nan 8.190 nan 0.000 0.431 172 I N 4.222 124.816 120.570 0.040 0.000 2.379 172 I HA 0.299 4.469 4.170 0.000 0.000 0.290 172 I C -0.277 175.859 176.117 0.031 0.000 1.063 172 I CA -0.276 61.051 61.300 0.045 0.000 1.351 172 I CB 1.373 39.398 38.000 0.042 0.000 1.410 172 I HN 0.595 nan 8.210 nan 0.000 0.505 173 V N 5.163 125.097 119.914 0.034 0.000 2.370 173 V HA 0.451 4.571 4.120 0.000 0.000 0.283 173 V C 0.093 176.203 176.094 0.027 0.000 1.023 173 V CA -1.021 61.297 62.300 0.029 0.000 0.857 173 V CB 1.211 33.052 31.823 0.031 0.000 0.985 173 V HN 0.657 nan 8.190 nan 0.000 0.443 174 R N 5.169 125.684 120.500 0.024 0.000 2.267 174 R HA 0.431 4.771 4.340 0.000 0.000 0.319 174 R C -0.595 175.719 176.300 0.024 0.000 1.067 174 R CA -0.357 55.756 56.100 0.022 0.000 0.936 174 R CB 0.055 30.366 30.300 0.018 0.000 1.006 174 R HN 0.804 nan 8.270 nan 0.000 0.452 175 L N 5.865 127.102 121.223 0.024 0.000 2.328 175 L HA 0.374 4.714 4.340 0.000 0.000 0.280 175 L C 1.646 178.530 176.870 0.024 0.000 1.111 175 L CA -0.292 54.564 54.840 0.026 0.000 0.909 175 L CB 0.404 42.477 42.059 0.025 0.000 1.277 175 L HN 0.880 nan 8.230 nan 0.000 0.433 176 A N 2.708 125.543 122.820 0.026 0.000 1.883 176 A HA -0.372 3.948 4.320 0.000 0.000 0.269 176 A C 2.373 179.969 177.584 0.020 0.000 2.559 176 A CA 2.887 54.937 52.037 0.022 0.000 0.908 176 A CB -1.237 17.779 19.000 0.027 0.000 0.807 176 A HN 0.752 nan 8.150 nan 0.000 0.505 177 S N -1.407 114.307 115.700 0.023 0.000 2.453 177 S HA 0.028 4.498 4.470 0.000 0.000 0.250 177 S C 1.399 176.010 174.600 0.018 0.000 1.044 177 S CA 2.186 60.399 58.200 0.021 0.000 1.010 177 S CB -0.566 62.648 63.200 0.024 0.000 0.793 177 S HN 2.216 nan 8.310 nan 0.000 0.493 178 G N -0.410 108.400 108.800 0.017 0.000 2.223 178 G HA2 0.011 3.971 3.960 0.000 0.000 0.200 178 G HA3 0.011 3.971 3.960 0.000 0.000 0.200 178 G C -0.318 174.590 174.900 0.014 0.000 1.061 178 G CA -0.199 44.910 45.100 0.014 0.000 0.790 178 G HN 0.311 nan 8.290 nan 0.000 0.498 179 E N -1.659 118.551 120.200 0.016 0.000 2.166 179 E HA 0.704 5.054 4.350 0.000 0.000 0.223 179 E C -1.127 175.484 176.600 0.017 0.000 1.174 179 E CA -0.362 56.047 56.400 0.015 0.000 0.901 179 E CB 2.157 31.866 29.700 0.015 0.000 1.893 179 E HN 0.610 nan 8.360 nan 0.000 0.487 180 V N 0.290 120.214 119.914 0.017 0.000 2.817 180 V HA 0.712 4.832 4.120 0.000 0.000 0.303 180 V C -0.311 175.796 176.094 0.022 0.000 1.151 180 V CA -0.813 61.499 62.300 0.020 0.000 0.929 180 V CB 2.324 34.158 31.823 0.019 0.000 1.030 180 V HN 0.619 nan 8.190 nan 0.000 0.427 181 R N 2.603 123.119 120.500 0.027 0.000 2.888 181 R HA 0.585 4.925 4.340 0.000 0.000 0.277 181 R C -1.846 174.479 176.300 0.041 0.000 0.981 181 R CA -0.833 55.285 56.100 0.030 0.000 0.841 181 R CB 1.738 32.051 30.300 0.022 0.000 1.405 181 R HN 0.714 nan 8.270 nan 0.000 0.472 182 M N 1.445 121.075 119.600 0.050 0.000 2.644 182 M HA 0.506 4.986 4.480 0.000 0.000 0.316 182 M C -0.013 176.326 176.300 0.065 0.000 1.200 182 M CA -0.736 54.606 55.300 0.070 0.000 0.944 182 M CB 1.803 34.478 32.600 0.125 0.000 1.691 182 M HN 0.425 nan 8.290 nan 0.000 0.471 183 I N 0.546 121.156 120.570 0.067 0.000 3.660 183 I HA 0.449 4.619 4.170 0.000 0.000 0.285 183 I C -0.171 175.995 176.117 0.081 0.000 1.266 183 I CA -0.836 60.497 61.300 0.055 0.000 0.987 183 I CB 1.434 39.453 38.000 0.033 0.000 1.417 183 I HN 0.565 nan 8.210 nan 0.000 0.590 184 L N -0.299 120.961 121.223 0.062 0.000 2.793 184 L HA 0.544 4.884 4.340 0.000 0.000 0.242 184 L C 1.188 178.081 176.870 0.038 0.000 1.315 184 L CA -0.531 54.355 54.840 0.077 0.000 1.263 184 L CB 0.040 42.137 42.059 0.063 0.000 2.076 184 L HN 0.650 nan 8.230 nan 0.000 0.575 185 G N -0.602 108.216 108.800 0.029 0.000 2.326 185 G HA2 -0.157 3.803 3.960 0.000 0.000 0.232 185 G HA3 -0.157 3.803 3.960 0.000 0.000 0.232 185 G C 0.879 175.772 174.900 -0.012 0.000 1.559 185 G CA 0.229 45.328 45.100 -0.002 0.000 1.031 185 G HN 0.668 nan 8.290 nan 0.000 0.498 186 K N -0.393 119.999 120.400 -0.014 0.000 2.591 186 K HA -0.163 4.157 4.320 0.000 0.000 0.197 186 K C 0.836 177.424 176.600 -0.019 0.000 1.048 186 K CA 0.633 56.910 56.287 -0.018 0.000 0.926 186 K CB -1.258 31.233 32.500 -0.014 0.000 0.769 186 K HN 0.422 nan 8.250 nan 0.000 0.503 187 C N 0.697 119.988 119.300 -0.014 0.000 2.916 187 C HA -0.012 4.448 4.460 0.000 0.000 0.389 187 C C 1.044 176.017 174.990 -0.029 0.000 1.221 187 C CA -0.138 58.870 59.018 -0.018 0.000 1.851 187 C CB -0.429 27.306 27.740 -0.007 0.000 2.635 187 C HN 0.487 nan 8.230 nan 0.000 0.699 188 R N 0.043 120.519 120.500 -0.041 0.000 2.888 188 R HA 0.799 5.139 4.340 0.000 0.000 0.264 188 R C -0.804 175.456 176.300 -0.066 0.000 1.045 188 R CA -0.385 55.683 56.100 -0.054 0.000 0.962 188 R CB 2.004 32.265 30.300 -0.065 0.000 1.210 188 R HN 0.941 nan 8.270 nan 0.000 0.479 189 A N 0.023 122.797 122.820 -0.077 0.000 2.586 189 A HA 0.527 4.847 4.320 0.000 0.000 0.291 189 A C -1.303 176.203 177.584 -0.130 0.000 1.062 189 A CA -0.650 51.327 52.037 -0.099 0.000 0.666 189 A CB 1.743 20.705 19.000 -0.064 0.000 1.281 189 A HN 0.660 nan 8.150 nan 0.000 0.421 190 T N -1.166 113.257 114.554 -0.219 0.000 2.876 190 T HA 0.786 5.136 4.350 0.000 0.000 0.289 190 T C 0.021 174.504 174.700 -0.361 0.000 1.014 190 T CA 0.046 61.996 62.100 -0.249 0.000 0.986 190 T CB 0.835 69.538 68.868 -0.275 0.000 1.021 190 T HN 2.160 nan 8.240 nan 0.000 0.458 191 V N 0.367 120.189 119.914 -0.153 0.000 3.284 191 V HA 1.054 5.174 4.120 0.000 0.000 0.309 191 V C 0.909 177.188 176.094 0.308 0.000 1.190 191 V CA 0.150 62.489 62.300 0.064 0.000 1.038 191 V CB 0.662 32.533 31.823 0.081 0.000 1.198 191 V HN 1.936 nan 8.190 nan 0.000 0.465 192 G N 0.877 109.899 108.800 0.370 0.000 2.460 192 G HA2 -0.027 3.933 3.960 0.000 0.000 0.207 192 G HA3 -0.027 3.933 3.960 0.000 0.000 0.207 192 G C -0.643 174.260 174.900 0.004 0.000 1.170 192 G CA 0.063 45.278 45.100 0.193 0.000 1.151 192 G HN 1.100 nan 8.290 nan 0.000 0.575 193 E N -0.589 119.545 120.200 -0.109 0.000 2.254 193 E HA 0.658 5.008 4.350 0.000 0.000 0.258 193 E C 1.149 177.477 176.600 -0.453 0.000 1.033 193 E CA -0.247 55.976 56.400 -0.295 0.000 0.893 193 E CB 1.860 31.487 29.700 -0.122 0.000 1.204 193 E HN 1.146 nan 8.360 nan 0.000 0.425 194 V N -2.485 117.233 119.914 -0.326 0.000 5.342 194 V HA 0.759 4.879 4.120 0.000 0.000 0.274 194 V C 0.741 176.790 176.094 -0.075 0.000 1.432 194 V CA 0.316 62.516 62.300 -0.167 0.000 0.695 194 V CB 0.115 31.866 31.823 -0.120 0.000 1.334 194 V HN 0.749 nan 8.190 nan 0.000 0.400 195 G N 0.364 109.141 108.800 -0.038 0.000 3.934 195 G HA2 0.100 4.060 3.960 0.000 0.000 0.212 195 G HA3 0.100 4.060 3.960 0.000 0.000 0.212 195 G C -0.066 174.826 174.900 -0.014 0.000 1.126 195 G CA 0.143 45.222 45.100 -0.036 0.000 0.877 195 G HN 0.999 nan 8.290 nan 0.000 0.556 196 N N 1.054 119.753 118.700 -0.002 0.000 2.423 196 N HA 0.361 5.101 4.740 0.000 0.000 0.275 196 N C 0.870 176.390 175.510 0.016 0.000 1.283 196 N CA 0.304 53.364 53.050 0.017 0.000 0.932 196 N CB 1.077 39.575 38.487 0.017 0.000 1.185 196 N HN 0.049 nan 8.380 nan 0.000 0.483 197 G N 1.290 110.109 108.800 0.031 0.000 2.843 197 G HA2 0.369 4.329 3.960 0.000 0.000 0.275 197 G HA3 0.369 4.329 3.960 0.000 0.000 0.275 197 G C 1.268 176.187 174.900 0.031 0.000 0.709 197 G CA -0.383 44.737 45.100 0.032 0.000 2.089 197 G HN 1.128 nan 8.290 nan 0.000 0.571 198 G N 1.892 110.705 108.800 0.021 0.000 2.480 198 G HA2 -0.421 3.539 3.960 0.000 0.000 0.246 198 G HA3 -0.421 3.539 3.960 0.000 0.000 0.246 198 G C 1.209 176.127 174.900 0.030 0.000 1.073 198 G CA 0.595 45.709 45.100 0.023 0.000 0.643 198 G HN 0.897 nan 8.290 nan 0.000 0.525 199 R N 0.954 121.475 120.500 0.035 0.000 3.681 199 R HA -0.264 4.076 4.340 0.000 0.000 0.241 199 R C 1.556 177.883 176.300 0.044 0.000 1.093 199 R CA 1.747 57.870 56.100 0.039 0.000 0.720 199 R CB -1.633 28.689 30.300 0.037 0.000 1.088 199 R HN 0.913 nan 8.270 nan 0.000 0.514 200 T N -3.849 110.736 114.554 0.051 0.000 2.886 200 T HA 0.205 4.555 4.350 0.000 0.000 0.259 200 T C 0.865 175.626 174.700 0.102 0.000 1.125 200 T CA -0.373 61.769 62.100 0.070 0.000 0.988 200 T CB 0.318 69.218 68.868 0.054 0.000 2.203 200 T HN 0.086 nan 8.240 nan 0.000 0.552 201 D N 1.249 121.715 120.400 0.111 0.000 3.927 201 D HA -0.313 4.327 4.640 0.000 0.000 0.375 201 D C 0.425 176.880 176.300 0.258 0.000 0.636 201 D CA 2.129 56.217 54.000 0.146 0.000 0.895 201 D CB -1.103 39.749 40.800 0.086 0.000 0.335 201 D HN 1.102 nan 8.370 nan 0.000 0.252 202 K N -0.308 120.199 120.400 0.177 0.000 6.951 202 K HA -0.133 4.187 4.320 0.000 0.000 0.575 202 K C -2.756 174.020 176.600 0.293 0.000 2.580 202 K CA 0.652 57.027 56.287 0.146 0.000 2.030 202 K CB -0.092 32.424 32.500 0.026 0.000 2.303 202 K HN 0.290 nan 8.250 nan 0.000 0.183 203 P HA 0.349 nan 4.420 nan 0.000 0.278 203 P C -0.512 177.073 177.300 0.475 0.000 1.266 203 P CA -0.212 63.081 63.100 0.321 0.000 0.807 203 P CB 0.276 32.062 31.700 0.144 0.000 1.094 204 F N -1.612 118.311 119.950 -0.046 0.000 2.608 204 F HA 0.088 4.615 4.527 0.000 0.000 0.383 204 F C 1.331 177.090 175.800 -0.068 0.000 1.371 204 F CA -1.020 56.931 58.000 -0.082 0.000 1.123 204 F CB -1.449 37.490 39.000 -0.101 0.000 1.207 204 F HN -0.006 nan 8.300 nan 0.000 0.512 205 V N 0.333 120.331 119.914 0.141 0.000 2.209 205 V HA -0.330 3.790 4.120 0.000 0.000 0.143 205 V C 2.012 178.136 176.094 0.049 0.000 0.764 205 V CA 1.376 63.717 62.300 0.068 0.000 1.095 205 V CB -0.700 31.153 31.823 0.049 0.000 0.690 205 V HN 0.389 nan 8.190 nan 0.000 0.481 206 K N 1.367 121.791 120.400 0.039 0.000 2.207 206 K HA -0.032 4.288 4.320 0.000 0.000 0.208 206 K C 0.969 177.602 176.600 0.056 0.000 1.046 206 K CA 1.834 58.144 56.287 0.039 0.000 0.929 206 K CB -0.773 31.747 32.500 0.034 0.000 0.720 206 K HN 0.923 nan 8.250 nan 0.000 0.463 207 A N 0.445 123.304 122.820 0.066 0.000 2.347 207 A HA 0.652 4.972 4.320 0.000 0.000 0.301 207 A C -0.138 177.499 177.584 0.087 0.000 1.163 207 A CA -0.375 51.753 52.037 0.151 0.000 0.860 207 A CB 1.337 20.420 19.000 0.138 0.000 1.367 207 A HN 0.157 nan 8.150 nan 0.000 0.461 208 G N 0.542 109.432 108.800 0.150 0.000 2.741 208 G HA2 0.334 4.294 3.960 0.000 0.000 0.336 208 G HA3 0.334 4.294 3.960 0.000 0.000 0.336 208 G C 0.345 174.435 174.900 -1.349 0.000 1.022 208 G CA -0.317 44.375 45.100 -0.681 0.000 1.193 208 G HN 0.601 nan 8.290 nan 0.000 0.455 209 N N 2.668 121.058 118.700 -0.516 0.000 2.122 209 N HA -0.251 4.489 4.740 0.000 0.000 0.199 209 N C 2.398 177.683 175.510 -0.374 0.000 1.007 209 N CA 1.850 54.630 53.050 -0.450 0.000 0.892 209 N CB 0.027 38.193 38.487 -0.535 0.000 1.050 209 N HN 0.805 nan 8.380 nan 0.000 0.468 210 K N 0.096 120.340 120.400 -0.260 0.000 2.005 210 K HA -0.322 3.998 4.320 0.000 0.000 0.229 210 K C 1.962 178.542 176.600 -0.032 0.000 1.050 210 K CA 2.411 58.635 56.287 -0.105 0.000 0.994 210 K CB -1.409 31.055 32.500 -0.061 0.000 0.736 210 K HN 0.497 nan 8.250 nan 0.000 0.448 211 H N -0.106 119.016 119.070 0.087 0.000 2.292 211 H HA -0.166 4.390 4.556 0.000 0.000 0.292 211 H C 2.022 177.458 175.328 0.180 0.000 1.100 211 H CA 2.133 58.247 56.048 0.110 0.000 1.238 211 H CB -1.476 28.349 29.762 0.104 0.000 1.355 211 H HN 0.513 nan 8.280 nan 0.000 0.484 212 H N 0.796 120.019 119.070 0.255 0.000 2.394 212 H HA -0.147 4.409 4.556 0.000 0.000 0.297 212 H C 1.832 177.202 175.328 0.071 0.000 1.113 212 H CA 0.785 56.937 56.048 0.173 0.000 1.277 212 H CB 0.097 29.912 29.762 0.087 0.000 1.370 212 H HN 0.177 nan 8.280 nan 0.000 0.506 213 K N 0.124 120.616 120.400 0.153 0.000 2.148 213 K HA -0.265 4.055 4.320 0.000 0.000 0.213 213 K C 1.567 178.220 176.600 0.088 0.000 1.050 213 K CA 1.490 57.824 56.287 0.079 0.000 0.932 213 K CB -0.367 32.164 32.500 0.052 0.000 0.717 213 K HN 0.433 nan 8.250 nan 0.000 0.462 214 M N -2.107 117.558 119.600 0.107 0.000 2.896 214 M HA -0.292 4.188 4.480 0.000 0.000 0.178 214 M C -0.944 175.390 176.300 0.056 0.000 0.649 214 M CA 1.286 56.635 55.300 0.081 0.000 0.680 214 M CB -0.505 32.148 32.600 0.089 0.000 2.457 214 M HN -0.014 nan 8.290 nan 0.000 0.277 215 K N 1.775 122.210 120.400 0.059 0.000 2.284 215 K HA 0.612 4.932 4.320 0.000 0.000 0.287 215 K C 0.619 177.247 176.600 0.046 0.000 1.081 215 K CA 0.698 57.010 56.287 0.042 0.000 0.910 215 K CB 0.682 33.205 32.500 0.038 0.000 1.088 215 K HN 0.440 nan 8.250 nan 0.000 0.478 223 N N 1.086 119.812 118.700 0.043 0.000 2.861 223 N HA -0.058 4.682 4.740 0.000 0.000 0.203 223 N C 0.437 175.970 175.510 0.038 0.000 1.537 223 N CA 0.670 53.740 53.050 0.034 0.000 0.981 223 N CB 0.082 38.583 38.487 0.024 0.000 1.179 223 N HN 0.140 nan 8.380 nan 0.000 0.455 224 V N 1.057 120.998 119.914 0.044 0.000 3.038 224 V HA -0.320 3.800 4.120 0.000 0.000 0.230 224 V C 1.591 177.709 176.094 0.039 0.000 1.973 224 V CA 1.117 63.443 62.300 0.043 0.000 1.756 224 V CB 0.196 32.047 31.823 0.047 0.000 0.916 224 V HN 0.446 nan 8.190 nan 0.000 0.515 225 R N 2.056 122.577 120.500 0.035 0.000 0.606 225 R HA 0.538 4.878 4.340 0.000 0.000 0.045 225 R C 1.192 177.515 176.300 0.039 0.000 0.455 225 R CA 0.480 56.601 56.100 0.035 0.000 2.173 225 R CB -0.338 29.979 30.300 0.028 0.000 0.492 225 R HN 1.058 nan 8.270 nan 0.000 0.806 226 G N -1.921 106.899 108.800 0.033 0.000 2.011 226 G HA2 -0.116 3.844 3.960 0.000 0.000 0.054 226 G HA3 -0.116 3.844 3.960 0.000 0.000 0.054 226 G C 0.342 175.258 174.900 0.027 0.000 0.853 226 G CA -0.033 45.086 45.100 0.032 0.000 1.135 226 G HN 0.611 nan 8.290 nan 0.000 0.372 227 V N -0.526 119.408 119.914 0.033 0.000 1.829 227 V HA -0.253 3.867 4.120 0.000 0.000 0.077 227 V C 1.566 177.667 176.094 0.011 0.000 0.722 227 V CA 3.554 65.870 62.300 0.026 0.000 1.573 227 V CB -1.328 30.509 31.823 0.023 0.000 1.665 227 V HN 2.628 nan 8.190 nan 0.000 0.866 228 A N -1.215 121.610 122.820 0.008 0.000 2.551 228 A HA 0.599 4.919 4.320 0.000 0.000 0.252 228 A C 0.643 178.226 177.584 -0.002 0.000 1.199 228 A CA 0.372 52.409 52.037 0.000 0.000 0.972 228 A CB 0.018 19.018 19.000 -0.000 0.000 1.153 228 A HN 0.749 nan 8.150 nan 0.000 0.559 229 M N 1.268 120.869 119.600 0.001 0.000 2.165 229 M HA -0.088 4.392 4.480 0.000 0.000 0.338 229 M C -0.423 175.870 176.300 -0.012 0.000 1.023 229 M CA 0.572 55.869 55.300 -0.005 0.000 0.920 229 M CB -0.158 32.436 32.600 -0.010 0.000 1.634 229 M HN 0.220 nan 8.290 nan 0.000 0.461 230 N N 2.595 121.288 118.700 -0.013 0.000 2.549 230 N HA 0.434 5.174 4.740 0.000 0.000 0.267 230 N C -0.526 174.972 175.510 -0.021 0.000 1.182 230 N CA 0.044 53.085 53.050 -0.014 0.000 1.019 230 N CB 0.279 38.758 38.487 -0.012 0.000 1.380 230 N HN 0.716 nan 8.380 nan 0.000 0.505 231 A N 0.515 123.321 122.820 -0.024 0.000 3.201 231 A HA 0.571 4.891 4.320 0.000 0.000 0.303 231 A C 0.627 178.192 177.584 -0.031 0.000 1.173 231 A CA -0.283 51.734 52.037 -0.033 0.000 0.621 231 A CB 0.190 19.159 19.000 -0.051 0.000 1.468 231 A HN 0.143 nan 8.150 nan 0.000 0.632 232 V N -3.647 116.243 119.914 -0.041 0.000 3.137 232 V HA 0.245 4.365 4.120 0.000 0.000 0.236 232 V C 1.090 177.163 176.094 -0.036 0.000 1.260 232 V CA 1.233 63.514 62.300 -0.031 0.000 1.244 232 V CB -1.052 30.752 31.823 -0.031 0.000 1.016 232 V HN 0.789 nan 8.190 nan 0.000 0.477 233 D N 1.131 121.483 120.400 -0.079 0.000 3.509 233 D HA -0.309 4.331 4.640 0.000 0.000 0.540 233 D C 0.424 176.658 176.300 -0.109 0.000 0.574 233 D CA 2.809 56.712 54.000 -0.161 0.000 1.198 233 D CB -0.765 39.908 40.800 -0.212 0.000 0.254 233 D HN 0.760 nan 8.370 nan 0.000 0.216 234 H N -0.253 118.834 119.070 0.029 0.000 2.573 234 H HA 0.323 4.879 4.556 0.000 0.000 0.351 234 H C -2.065 173.306 175.328 0.071 0.000 1.163 234 H CA -2.102 53.971 56.048 0.041 0.000 1.205 234 H CB 1.503 31.285 29.762 0.034 0.000 1.605 234 H HN -0.013 nan 8.280 nan 0.000 0.525 235 P HA -0.242 nan 4.420 nan 0.000 0.056 235 P C -1.078 176.396 177.300 0.290 0.000 0.542 235 P CA 1.152 64.351 63.100 0.164 0.000 1.074 235 P CB -0.638 31.100 31.700 0.063 0.000 1.758 236 F N 0.042 120.012 119.950 0.034 0.000 2.627 236 F HA -0.010 4.517 4.527 0.000 0.000 0.426 236 F C 0.678 176.495 175.800 0.030 0.000 1.120 236 F CA 1.288 59.302 58.000 0.024 0.000 1.370 236 F CB -1.252 37.758 39.000 0.017 0.000 1.931 236 F HN 0.442 nan 8.300 nan 0.000 0.745 237 G N 0.000 108.851 108.800 0.085 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 237 G CA 0.000 45.124 45.100 0.041 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925