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 1lm8_1_V DATA FIRST_RESID 60 DATA SEQUENCE RPVLRSVNSR EPSQVIFCNR SPRVVLPVWL NFDGEPQPYP TLPPGTGRRI DATA SEQUENCE HSYRGHLWLF RDAGTHDGLL VNQTELFVPS LNVDGQPIFA NITLPVYTLK DATA SEQUENCE ERCLQVVRSL VKPENYRRLD IVRSLYEDLE DHPNVQKDLE RLTQERIAHQ 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 R HA 0.000 nan 4.340 nan 0.000 0.208 60 R C 0.000 176.268 176.300 -0.053 0.000 0.893 60 R CA 0.000 56.071 56.100 -0.048 0.000 0.921 60 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 61 P HA 0.020 nan 4.420 nan 0.000 0.233 61 P C 1.169 178.450 177.300 -0.032 0.000 1.167 61 P CA 1.228 64.307 63.100 -0.035 0.000 0.770 61 P CB 0.097 31.784 31.700 -0.022 0.000 0.837 62 V N 0.434 120.331 119.914 -0.029 0.000 2.216 62 V HA -0.176 3.944 4.120 0.000 0.000 0.243 62 V C 1.405 177.481 176.094 -0.030 0.000 1.044 62 V CA 1.381 63.669 62.300 -0.021 0.000 0.995 62 V CB -1.160 30.655 31.823 -0.014 0.000 0.633 62 V HN 0.004 nan 8.190 nan 0.000 0.446 63 L N 2.581 123.777 121.223 -0.045 0.000 2.312 63 L HA 0.438 4.778 4.340 0.000 0.000 0.287 63 L C 0.140 176.942 176.870 -0.113 0.000 1.091 63 L CA 0.729 55.531 54.840 -0.063 0.000 0.846 63 L CB -0.373 41.651 42.059 -0.059 0.000 1.219 63 L HN 0.500 nan 8.230 nan 0.000 0.439 64 R N 0.708 121.136 120.500 -0.120 0.000 2.690 64 R HA 0.670 5.010 4.340 0.000 0.000 0.269 64 R C -1.064 175.133 176.300 -0.170 0.000 1.037 64 R CA -0.780 55.205 56.100 -0.193 0.000 0.877 64 R CB 0.939 31.154 30.300 -0.141 0.000 1.255 64 R HN 0.183 nan 8.270 nan 0.000 0.467 65 S N 0.619 116.137 115.700 -0.303 0.000 2.601 65 S HA 0.394 4.864 4.470 0.000 0.000 0.271 65 S C 0.096 174.771 174.600 0.124 0.000 1.305 65 S CA -0.627 57.472 58.200 -0.168 0.000 1.022 65 S CB 1.415 64.276 63.200 -0.563 0.000 0.940 65 S HN 0.473 nan 8.310 nan 0.000 0.525 66 V N 1.011 121.097 119.914 0.287 0.000 2.472 66 V HA 0.539 4.659 4.120 0.000 0.000 0.290 66 V C 0.091 176.436 176.094 0.419 0.000 1.037 66 V CA -1.025 61.447 62.300 0.286 0.000 0.908 66 V CB 1.271 33.203 31.823 0.180 0.000 0.985 66 V HN 0.773 nan 8.190 nan 0.000 0.454 67 N N 3.294 122.081 118.700 0.146 0.000 3.178 67 N HA 0.074 4.814 4.740 0.000 0.000 0.300 67 N C 1.409 176.917 175.510 -0.003 0.000 1.242 67 N CA 0.588 53.581 53.050 -0.094 0.000 1.192 67 N CB 0.117 38.220 38.487 -0.640 0.000 1.463 67 N HN 0.961 nan 8.380 nan 0.000 0.539 68 S N 1.631 117.410 115.700 0.132 0.000 2.383 68 S HA -0.112 4.358 4.470 0.000 0.000 0.227 68 S C 1.022 175.648 174.600 0.043 0.000 1.026 68 S CA 0.475 58.726 58.200 0.084 0.000 0.981 68 S CB -0.215 63.060 63.200 0.125 0.000 0.818 68 S HN 0.652 nan 8.310 nan 0.000 0.472 69 R N 0.711 121.208 120.500 -0.006 0.000 3.951 69 R HA -0.118 4.222 4.340 0.000 0.000 0.352 69 R C -1.186 175.236 176.300 0.204 0.000 1.178 69 R CA 1.203 57.292 56.100 -0.017 0.000 0.949 69 R CB -2.113 28.166 30.300 -0.034 0.000 1.452 69 R HN 0.657 nan 8.270 nan 0.000 0.540 70 E N 1.700 122.062 120.200 0.271 0.000 2.063 70 E HA 0.199 4.549 4.350 0.000 0.000 0.265 70 E C -2.221 174.508 176.600 0.214 0.000 0.919 70 E CA -2.046 54.475 56.400 0.203 0.000 0.756 70 E CB 1.186 30.952 29.700 0.109 0.000 1.120 70 E HN 0.040 nan 8.360 nan 0.000 0.414 71 P HA -0.093 nan 4.420 nan 0.000 0.266 71 P C -0.488 176.708 177.300 -0.174 0.000 1.195 71 P CA 0.147 63.086 63.100 -0.269 0.000 0.768 71 P CB 1.042 32.631 31.700 -0.186 0.000 0.838 72 S N 1.635 117.186 115.700 -0.248 0.000 2.672 72 S HA 0.236 4.706 4.470 0.000 0.000 0.291 72 S C -0.738 173.761 174.600 -0.169 0.000 1.145 72 S CA -0.597 57.520 58.200 -0.138 0.000 1.013 72 S CB 0.827 63.981 63.200 -0.076 0.000 1.017 72 S HN 0.332 nan 8.310 nan 0.000 0.487 73 Q N 3.360 123.062 119.800 -0.163 0.000 2.295 73 Q HA 0.577 4.917 4.340 0.000 0.000 0.259 73 Q C -1.081 174.783 176.000 -0.227 0.000 0.976 73 Q CA -0.003 55.650 55.803 -0.250 0.000 0.923 73 Q CB 0.928 29.523 28.738 -0.238 0.000 1.185 73 Q HN 0.551 nan 8.270 nan 0.000 0.410 74 V N 5.281 125.015 119.914 -0.299 0.000 2.914 74 V HA 0.552 4.672 4.120 0.000 0.000 0.314 74 V C -0.455 175.369 176.094 -0.451 0.000 1.084 74 V CA -0.817 61.318 62.300 -0.275 0.000 0.963 74 V CB 2.244 33.989 31.823 -0.130 0.000 1.025 74 V HN 0.723 nan 8.190 nan 0.000 0.432 75 I N 2.992 123.293 120.570 -0.450 0.000 2.410 75 I HA 0.425 4.595 4.170 0.000 0.000 0.286 75 I C -0.874 175.108 176.117 -0.225 0.000 1.009 75 I CA -0.152 60.876 61.300 -0.453 0.000 1.111 75 I CB 1.447 39.054 38.000 -0.654 0.000 1.262 75 I HN 0.449 nan 8.210 nan 0.000 0.443 76 F N 4.836 124.599 119.950 -0.312 0.000 2.424 76 F HA 0.278 4.805 4.527 0.000 0.000 0.356 76 F C 0.225 175.891 175.800 -0.223 0.000 1.110 76 F CA -0.692 57.116 58.000 -0.320 0.000 1.161 76 F CB 1.031 39.889 39.000 -0.238 0.000 1.115 76 F HN 0.377 nan 8.300 nan 0.000 0.507 77 C N 3.800 123.069 119.300 -0.050 0.000 2.293 77 C HA 0.193 4.653 4.460 0.000 0.000 0.323 77 C C 0.283 175.209 174.990 -0.106 0.000 1.240 77 C CA -1.148 57.850 59.018 -0.034 0.000 1.497 77 C CB 0.181 27.941 27.740 0.033 0.000 2.171 77 C HN 0.628 nan 8.230 nan 0.000 0.465 78 N N 2.728 121.388 118.700 -0.068 0.000 2.482 78 N HA 0.142 4.882 4.740 0.000 0.000 0.242 78 N C 0.395 175.870 175.510 -0.059 0.000 1.100 78 N CA 0.166 53.169 53.050 -0.079 0.000 0.946 78 N CB 0.214 38.683 38.487 -0.031 0.000 1.227 78 N HN 0.564 nan 8.380 nan 0.000 0.508 79 R N 1.565 122.017 120.500 -0.081 0.000 3.534 79 R HA 0.158 4.498 4.340 0.000 0.000 0.312 79 R C -0.243 176.026 176.300 -0.052 0.000 1.419 79 R CA -0.239 55.825 56.100 -0.061 0.000 1.262 79 R CB -0.094 30.163 30.300 -0.072 0.000 1.437 79 R HN 0.579 nan 8.270 nan 0.000 0.627 80 S N -0.843 114.836 115.700 -0.036 0.000 2.661 80 S HA 0.527 4.997 4.470 0.000 0.000 0.285 80 S C -2.421 172.182 174.600 0.005 0.000 1.138 80 S CA -1.180 57.010 58.200 -0.015 0.000 0.855 80 S CB 2.566 65.760 63.200 -0.010 0.000 1.136 80 S HN -0.034 nan 8.310 nan 0.000 0.484 81 P HA 0.303 nan 4.420 nan 0.000 0.261 81 P C -0.434 176.890 177.300 0.039 0.000 1.352 81 P CA -0.181 62.936 63.100 0.028 0.000 0.891 81 P CB 0.163 31.881 31.700 0.031 0.000 1.383 82 R N -0.155 120.373 120.500 0.047 0.000 2.674 82 R HA 0.444 4.784 4.340 0.000 0.000 0.266 82 R C -0.256 176.078 176.300 0.057 0.000 1.016 82 R CA -1.177 54.959 56.100 0.060 0.000 1.062 82 R CB 0.569 30.920 30.300 0.084 0.000 1.142 82 R HN -0.166 nan 8.270 nan 0.000 0.517 83 V N 2.411 122.364 119.914 0.065 0.000 2.427 83 V HA 0.100 4.220 4.120 0.000 0.000 0.268 83 V C 0.256 176.405 176.094 0.092 0.000 1.046 83 V CA -0.369 61.974 62.300 0.071 0.000 0.970 83 V CB 1.239 33.103 31.823 0.069 0.000 1.001 83 V HN 0.329 nan 8.190 nan 0.000 0.476 84 V N 6.868 126.839 119.914 0.096 0.000 2.465 84 V HA 0.328 4.448 4.120 0.000 0.000 0.279 84 V C -0.074 176.118 176.094 0.164 0.000 1.045 84 V CA -0.505 61.870 62.300 0.125 0.000 0.938 84 V CB 1.570 33.450 31.823 0.096 0.000 0.986 84 V HN 0.664 nan 8.190 nan 0.000 0.467 85 L N 9.342 130.670 121.223 0.174 0.000 2.264 85 L HA 0.612 4.952 4.340 0.000 0.000 0.287 85 L C -2.577 174.378 176.870 0.142 0.000 1.039 85 L CA -1.649 53.291 54.840 0.168 0.000 0.829 85 L CB 1.412 43.554 42.059 0.138 0.000 1.211 85 L HN 0.387 nan 8.230 nan 0.000 0.427 86 P HA 0.272 nan 4.420 nan 0.000 0.280 86 P C -1.319 176.070 177.300 0.148 0.000 1.244 86 P CA -0.209 62.855 63.100 -0.059 0.000 0.784 86 P CB 1.383 33.167 31.700 0.140 0.000 0.913 87 V N 3.947 123.857 119.914 -0.007 0.000 2.444 87 V HA 0.337 4.457 4.120 0.000 0.000 0.294 87 V C -0.878 175.231 176.094 0.026 0.000 1.022 87 V CA -0.567 61.777 62.300 0.073 0.000 0.850 87 V CB 1.442 33.224 31.823 -0.069 0.000 0.992 87 V HN 0.591 nan 8.190 nan 0.000 0.426 88 W N 6.513 127.639 121.300 -0.291 0.000 2.390 88 W HA 0.660 5.320 4.660 0.000 0.000 0.312 88 W C -0.844 175.381 176.519 -0.489 0.000 1.123 88 W CA -1.148 55.708 57.345 -0.816 0.000 1.202 88 W CB 1.061 29.863 29.460 -1.096 0.000 1.251 88 W HN 0.425 nan 8.180 nan 0.000 0.511 89 L N 7.989 128.580 121.223 -1.054 0.000 2.260 89 L HA 0.223 4.563 4.340 0.000 0.000 0.289 89 L C 1.062 176.905 176.870 -1.712 0.000 1.057 89 L CA -0.458 53.807 54.840 -0.958 0.000 0.811 89 L CB 0.080 41.788 42.059 -0.586 0.000 1.184 89 L HN 0.652 nan 8.230 nan 0.000 0.429 90 N N 2.090 119.845 118.700 -1.575 0.000 2.290 90 N HA 0.087 4.827 4.740 0.000 0.000 0.269 90 N C 0.592 175.365 175.510 -1.228 0.000 1.295 90 N CA -0.602 51.250 53.050 -1.996 0.000 0.932 90 N CB 0.398 38.167 38.487 -1.197 0.000 1.128 90 N HN 0.314 nan 8.380 nan 0.000 0.532 91 F N -1.256 118.387 119.950 -0.512 0.000 2.546 91 F HA -0.010 4.517 4.527 0.000 0.000 0.298 91 F C 1.104 176.774 175.800 -0.217 0.000 1.120 91 F CA 0.353 58.185 58.000 -0.280 0.000 1.456 91 F CB -0.031 38.885 39.000 -0.141 0.000 1.088 91 F HN 0.380 nan 8.300 nan 0.000 0.572 92 D N -0.427 119.883 120.400 -0.150 0.000 2.424 92 D HA 0.161 4.801 4.640 0.000 0.000 0.220 92 D C 1.736 177.935 176.300 -0.169 0.000 1.150 92 D CA 0.686 54.620 54.000 -0.111 0.000 0.831 92 D CB 0.474 41.228 40.800 -0.077 0.000 0.981 92 D HN 0.272 nan 8.370 nan 0.000 0.500 93 G N 1.834 110.476 108.800 -0.263 0.000 2.168 93 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 93 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 93 G C 0.039 174.786 174.900 -0.256 0.000 0.997 93 G CA 0.079 45.023 45.100 -0.260 0.000 0.708 93 G HN 0.372 nan 8.290 nan 0.000 0.520 94 E N 1.594 121.621 120.200 -0.289 0.000 2.227 94 E HA 0.389 4.739 4.350 0.000 0.000 0.282 94 E C -2.246 174.185 176.600 -0.281 0.000 1.015 94 E CA -1.962 54.302 56.400 -0.226 0.000 0.823 94 E CB 1.553 31.149 29.700 -0.173 0.000 1.081 94 E HN 0.220 nan 8.360 nan 0.000 0.396 95 P HA 0.012 nan 4.420 nan 0.000 0.276 95 P C -0.998 176.246 177.300 -0.094 0.000 1.243 95 P CA -0.199 62.798 63.100 -0.172 0.000 0.768 95 P CB 0.835 32.466 31.700 -0.116 0.000 0.856 96 Q N 4.371 124.148 119.800 -0.037 0.000 2.330 96 Q HA 0.417 4.757 4.340 0.000 0.000 0.269 96 Q C -2.318 173.819 176.000 0.227 0.000 1.022 96 Q CA -2.193 53.674 55.803 0.107 0.000 0.796 96 Q CB 2.344 31.226 28.738 0.239 0.000 1.271 96 Q HN 0.425 nan 8.270 nan 0.000 0.450 97 P HA 0.258 nan 4.420 nan 0.000 0.277 97 P C -1.095 176.340 177.300 0.224 0.000 1.240 97 P CA -0.136 63.086 63.100 0.203 0.000 0.798 97 P CB 0.825 32.595 31.700 0.117 0.000 0.979 98 Y N 0.474 120.909 120.300 0.224 0.000 2.602 98 Y HA 0.418 4.968 4.550 0.000 0.000 0.342 98 Y C -1.816 174.211 175.900 0.213 0.000 1.029 98 Y CA -2.286 55.973 58.100 0.265 0.000 1.080 98 Y CB 0.804 39.540 38.460 0.459 0.000 1.284 98 Y HN 0.281 nan 8.280 nan 0.000 0.485 99 P HA -0.029 nan 4.420 nan 0.000 0.263 99 P C -0.417 177.022 177.300 0.232 0.000 1.175 99 P CA 0.290 63.513 63.100 0.206 0.000 0.761 99 P CB 0.224 32.028 31.700 0.174 0.000 0.794 100 T N 1.086 115.744 114.554 0.173 0.000 2.828 100 T HA 0.448 4.798 4.350 0.000 0.000 0.290 100 T C -0.181 174.606 174.700 0.145 0.000 1.019 100 T CA -0.539 61.659 62.100 0.163 0.000 1.031 100 T CB 0.306 69.250 68.868 0.128 0.000 1.001 100 T HN 0.022 nan 8.240 nan 0.000 0.531 101 L N 2.687 123.989 121.223 0.133 0.000 2.356 101 L HA 0.523 4.863 4.340 0.000 0.000 0.277 101 L C -2.362 174.551 176.870 0.072 0.000 0.996 101 L CA -2.088 52.813 54.840 0.102 0.000 0.822 101 L CB 1.814 43.936 42.059 0.105 0.000 1.256 101 L HN 0.525 nan 8.230 nan 0.000 0.413 102 P HA 0.228 nan 4.420 nan 0.000 0.274 102 P C -2.562 174.758 177.300 0.033 0.000 1.237 102 P CA -1.321 61.805 63.100 0.043 0.000 0.793 102 P CB 0.038 31.760 31.700 0.036 0.000 0.977 103 P HA 0.029 nan 4.420 nan 0.000 0.266 103 P C 0.787 178.093 177.300 0.011 0.000 1.195 103 P CA 1.299 64.410 63.100 0.018 0.000 0.768 103 P CB -0.015 31.697 31.700 0.019 0.000 0.838 104 G N 1.334 110.135 108.800 0.002 0.000 2.179 104 G HA2 -0.205 3.755 3.960 0.000 0.000 0.257 104 G HA3 -0.205 3.755 3.960 0.000 0.000 0.257 104 G C 0.215 175.118 174.900 0.004 0.000 1.010 104 G CA 0.510 45.610 45.100 -0.000 0.000 0.736 104 G HN 0.831 nan 8.290 nan 0.000 0.513 105 T N -2.448 112.111 114.554 0.009 0.000 2.924 105 T HA 0.826 5.176 4.350 0.000 0.000 0.291 105 T C 0.270 174.979 174.700 0.015 0.000 1.045 105 T CA 0.165 62.273 62.100 0.014 0.000 1.015 105 T CB 2.709 71.590 68.868 0.021 0.000 1.103 105 T HN 1.488 nan 8.240 nan 0.000 0.496 106 G N 0.370 109.178 108.800 0.014 0.000 2.569 106 G HA2 0.723 4.683 3.960 0.000 0.000 0.300 106 G HA3 0.723 4.683 3.960 0.000 0.000 0.300 106 G C -1.448 173.446 174.900 -0.010 0.000 1.269 106 G CA -1.161 43.945 45.100 0.010 0.000 0.959 106 G HN 0.887 nan 8.290 nan 0.000 0.478 107 R N 0.220 120.695 120.500 -0.042 0.000 2.566 107 R HA 0.341 4.681 4.340 0.000 0.000 0.271 107 R C -0.745 175.418 176.300 -0.227 0.000 1.071 107 R CA -0.788 55.256 56.100 -0.093 0.000 0.915 107 R CB 1.729 32.007 30.300 -0.038 0.000 1.228 107 R HN 0.574 nan 8.270 nan 0.000 0.449 108 R N 3.709 124.068 120.500 -0.236 0.000 2.438 108 R HA 0.384 4.724 4.340 0.000 0.000 0.287 108 R C -0.163 175.895 176.300 -0.403 0.000 1.077 108 R CA -0.221 55.678 56.100 -0.336 0.000 1.034 108 R CB 0.672 30.805 30.300 -0.279 0.000 0.993 108 R HN 0.332 nan 8.270 nan 0.000 0.459 109 I N 2.507 122.747 120.570 -0.549 0.000 2.545 109 I HA 0.195 4.365 4.170 0.000 0.000 0.292 109 I C -0.369 175.468 176.117 -0.466 0.000 1.040 109 I CA -0.859 60.116 61.300 -0.542 0.000 1.068 109 I CB 1.886 39.309 38.000 -0.963 0.000 1.251 109 I HN 0.604 nan 8.210 nan 0.000 0.424 110 H N 2.714 121.644 119.070 -0.232 0.000 2.685 110 H HA 0.449 5.005 4.556 0.000 0.000 0.286 110 H C 0.184 175.363 175.328 -0.249 0.000 1.102 110 H CA 0.335 56.240 56.048 -0.238 0.000 1.254 110 H CB 1.282 30.931 29.762 -0.190 0.000 1.397 110 H HN 0.582 nan 8.280 nan 0.000 0.473 111 S N 2.650 118.234 115.700 -0.193 0.000 2.786 111 S HA 0.592 5.062 4.470 0.000 0.000 0.302 111 S C -1.370 172.948 174.600 -0.470 0.000 1.080 111 S CA -0.509 57.641 58.200 -0.084 0.000 0.925 111 S CB 0.751 64.097 63.200 0.244 0.000 1.325 111 S HN 0.467 nan 8.310 nan 0.000 0.576 112 Y N 0.440 120.613 120.300 -0.212 0.000 2.553 112 Y HA 0.489 5.039 4.550 0.000 0.000 0.347 112 Y C 0.139 175.878 175.900 -0.268 0.000 1.019 112 Y CA -0.943 56.942 58.100 -0.359 0.000 1.032 112 Y CB 0.993 39.053 38.460 -0.667 0.000 1.284 112 Y HN 0.602 nan 8.280 nan 0.000 0.466 113 R N 0.847 121.365 120.500 0.030 0.000 2.538 113 R HA 0.286 4.626 4.340 0.000 0.000 0.282 113 R C 0.970 177.336 176.300 0.110 0.000 1.009 113 R CA 1.642 57.772 56.100 0.051 0.000 1.063 113 R CB -0.258 30.076 30.300 0.056 0.000 0.945 113 R HN 1.108 nan 8.270 nan 0.000 0.414 114 G N 2.541 111.415 108.800 0.124 0.000 2.162 114 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 114 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 114 G C -0.047 175.049 174.900 0.327 0.000 0.976 114 G CA 0.343 45.554 45.100 0.185 0.000 0.655 114 G HN 0.825 nan 8.290 nan 0.000 0.533 115 H N -1.043 118.149 119.070 0.204 0.000 2.505 115 H HA 0.549 5.105 4.556 0.000 0.000 0.351 115 H C -0.323 175.086 175.328 0.134 0.000 1.151 115 H CA -0.757 55.429 56.048 0.231 0.000 1.339 115 H CB 1.316 31.322 29.762 0.406 0.000 1.483 115 H HN 0.081 nan 8.280 nan 0.000 0.558 116 L N 2.417 123.678 121.223 0.062 0.000 2.329 116 L HA 0.251 4.591 4.340 0.000 0.000 0.279 116 L C -1.187 175.639 176.870 -0.073 0.000 1.014 116 L CA -0.092 54.761 54.840 0.021 0.000 0.814 116 L CB 0.916 42.927 42.059 -0.080 0.000 1.257 116 L HN 0.545 nan 8.230 nan 0.000 0.424 117 W N 4.886 126.274 121.300 0.147 0.000 2.936 117 W HA 0.720 5.380 4.660 0.000 0.000 0.338 117 W C -0.966 175.515 176.519 -0.064 0.000 1.121 117 W CA -0.725 56.645 57.345 0.040 0.000 1.209 117 W CB 1.736 31.299 29.460 0.171 0.000 1.420 117 W HN 0.266 nan 8.180 nan 0.000 0.516 118 L N -0.107 121.062 121.223 -0.089 0.000 2.341 118 L HA 0.890 5.230 4.340 0.000 0.000 0.254 118 L C -1.480 175.083 176.870 -0.512 0.000 1.040 118 L CA -1.534 53.258 54.840 -0.080 0.000 0.837 118 L CB 1.310 43.370 42.059 0.003 0.000 1.425 118 L HN 0.262 nan 8.230 nan 0.000 0.414 119 F N -0.196 119.771 119.950 0.029 0.000 2.578 119 F HA 0.880 5.407 4.527 0.000 0.000 0.311 119 F C 0.036 175.838 175.800 0.003 0.000 1.094 119 F CA -0.564 57.428 58.000 -0.015 0.000 0.923 119 F CB 2.146 41.086 39.000 -0.100 0.000 1.230 119 F HN 0.412 nan 8.300 nan 0.000 0.450 120 R N 0.358 120.951 120.500 0.155 0.000 2.855 120 R HA 0.272 4.612 4.340 0.000 0.000 0.266 120 R C -1.448 174.946 176.300 0.156 0.000 1.034 120 R CA -0.976 55.199 56.100 0.125 0.000 0.944 120 R CB 1.618 31.929 30.300 0.018 0.000 1.219 120 R HN 0.678 nan 8.270 nan 0.000 0.474 121 D N 0.880 121.386 120.400 0.176 0.000 2.383 121 D HA 0.095 4.735 4.640 0.000 0.000 0.252 121 D C 0.798 177.225 176.300 0.210 0.000 1.166 121 D CA 0.212 54.313 54.000 0.167 0.000 0.879 121 D CB 1.464 42.354 40.800 0.150 0.000 1.164 121 D HN 0.519 nan 8.370 nan 0.000 0.462 122 A N 3.727 126.651 122.820 0.174 0.000 1.940 122 A HA -0.092 4.228 4.320 0.000 0.000 0.219 122 A C 1.937 179.622 177.584 0.168 0.000 1.176 122 A CA 1.841 53.993 52.037 0.192 0.000 0.631 122 A CB -0.511 18.572 19.000 0.138 0.000 0.814 122 A HN 0.679 nan 8.150 nan 0.000 0.446 123 G N -1.800 107.057 108.800 0.094 0.000 2.603 123 G HA2 0.101 4.061 3.960 0.000 0.000 0.214 123 G HA3 0.101 4.061 3.960 0.000 0.000 0.214 123 G C 1.444 176.312 174.900 -0.054 0.000 1.140 123 G CA 1.683 46.791 45.100 0.014 0.000 0.800 123 G HN 0.729 nan 8.290 nan 0.000 0.533 124 T N -4.863 109.695 114.554 0.007 0.000 2.959 124 T HA 0.159 4.509 4.350 0.000 0.000 0.254 124 T C 1.084 175.826 174.700 0.070 0.000 1.003 124 T CA 0.616 62.701 62.100 -0.025 0.000 0.950 124 T CB 0.055 68.929 68.868 0.010 0.000 1.090 124 T HN 0.215 nan 8.240 nan 0.000 0.503 125 H N 0.960 120.062 119.070 0.053 0.000 2.992 125 H HA -0.084 4.472 4.556 0.000 0.000 0.266 125 H C -0.700 174.684 175.328 0.095 0.000 1.200 125 H CA 0.447 56.542 56.048 0.078 0.000 1.135 125 H CB -2.488 27.325 29.762 0.085 0.000 1.282 125 H HN 0.501 nan 8.280 nan 0.000 0.351 126 D N 0.328 120.846 120.400 0.196 0.000 2.472 126 D HA 0.291 4.931 4.640 0.000 0.000 0.237 126 D C 1.458 177.891 176.300 0.223 0.000 1.141 126 D CA 1.131 55.228 54.000 0.161 0.000 0.875 126 D CB 0.656 41.511 40.800 0.091 0.000 1.192 126 D HN 0.479 nan 8.370 nan 0.000 0.450 127 G N 1.156 110.110 108.800 0.257 0.000 2.441 127 G HA2 0.447 4.407 3.960 0.000 0.000 0.243 127 G HA3 0.447 4.407 3.960 0.000 0.000 0.243 127 G C -0.228 174.796 174.900 0.208 0.000 1.281 127 G CA -0.292 44.938 45.100 0.217 0.000 0.854 127 G HN 0.374 nan 8.290 nan 0.000 0.560 128 L N 0.445 121.750 121.223 0.137 0.000 2.327 128 L HA 0.568 4.908 4.340 0.000 0.000 0.258 128 L C -0.250 176.655 176.870 0.058 0.000 1.024 128 L CA -0.966 53.920 54.840 0.077 0.000 0.825 128 L CB 2.131 44.248 42.059 0.097 0.000 1.386 128 L HN 0.274 nan 8.230 nan 0.000 0.417 129 L N 1.264 122.483 121.223 -0.007 0.000 2.330 129 L HA 0.694 5.034 4.340 0.000 0.000 0.271 129 L C -0.731 176.103 176.870 -0.060 0.000 1.013 129 L CA -0.951 53.886 54.840 -0.005 0.000 0.816 129 L CB 2.275 44.312 42.059 -0.038 0.000 1.287 129 L HN 0.261 nan 8.230 nan 0.000 0.435 130 V N 2.754 122.653 119.914 -0.025 0.000 2.443 130 V HA 0.404 4.524 4.120 0.000 0.000 0.293 130 V C -0.418 175.650 176.094 -0.043 0.000 1.021 130 V CA -0.349 61.859 62.300 -0.153 0.000 0.848 130 V CB 1.188 32.907 31.823 -0.174 0.000 0.998 130 V HN 0.928 nan 8.190 nan 0.000 0.424 131 N N 5.288 123.936 118.700 -0.087 0.000 2.740 131 N HA -0.177 4.563 4.740 0.000 0.000 0.248 131 N C 0.647 176.164 175.510 0.012 0.000 1.062 131 N CA 1.354 54.395 53.050 -0.015 0.000 0.704 131 N CB -0.841 37.686 38.487 0.066 0.000 0.968 131 N HN 0.988 nan 8.380 nan 0.000 0.547 132 Q N -4.271 115.520 119.800 -0.015 0.000 2.324 132 Q HA -0.233 4.107 4.340 0.000 0.000 0.200 132 Q C 0.297 176.307 176.000 0.018 0.000 0.645 132 Q CA 2.154 57.953 55.803 -0.007 0.000 1.377 132 Q CB -1.603 27.134 28.738 -0.002 0.000 1.486 132 Q HN 0.697 nan 8.270 nan 0.000 0.796 133 T N -1.820 112.761 114.554 0.045 0.000 2.742 133 T HA 0.410 4.760 4.350 0.000 0.000 0.282 133 T C 0.636 175.393 174.700 0.095 0.000 1.025 133 T CA 0.038 62.179 62.100 0.069 0.000 1.020 133 T CB 2.109 71.029 68.868 0.088 0.000 1.317 133 T HN 0.042 nan 8.240 nan 0.000 0.538 134 E N -0.184 120.078 120.200 0.103 0.000 2.076 134 E HA 0.289 4.639 4.350 0.000 0.000 0.190 134 E C 0.020 176.724 176.600 0.174 0.000 0.979 134 E CA 0.936 57.408 56.400 0.119 0.000 0.807 134 E CB 0.064 29.818 29.700 0.089 0.000 0.761 134 E HN 0.465 nan 8.360 nan 0.000 0.454 135 L N 0.077 121.411 121.223 0.185 0.000 2.342 135 L HA 0.415 4.755 4.340 0.000 0.000 0.271 135 L C -0.888 176.188 176.870 0.344 0.000 1.008 135 L CA -1.148 53.835 54.840 0.239 0.000 0.818 135 L CB 1.637 43.787 42.059 0.150 0.000 1.296 135 L HN -0.045 nan 8.230 nan 0.000 0.427 136 F N 2.568 122.686 119.950 0.281 0.000 2.467 136 F HA 0.654 5.181 4.527 0.000 0.000 0.336 136 F C -0.878 175.133 175.800 0.350 0.000 1.123 136 F CA -0.784 57.400 58.000 0.307 0.000 0.964 136 F CB 1.556 40.793 39.000 0.395 0.000 1.136 136 F HN 0.008 nan 8.300 nan 0.000 0.447 137 V N 7.725 127.383 119.914 -0.426 0.000 2.349 137 V HA 0.362 4.482 4.120 0.000 0.000 0.284 137 V C -2.231 173.525 176.094 -0.563 0.000 1.014 137 V CA -1.847 60.266 62.300 -0.313 0.000 0.826 137 V CB 1.215 32.990 31.823 -0.079 0.000 1.009 137 V HN 0.652 nan 8.190 nan 0.000 0.431 138 P HA 0.193 nan 4.420 nan 0.000 0.266 138 P C -0.126 177.112 177.300 -0.104 0.000 1.195 138 P CA 0.356 63.294 63.100 -0.270 0.000 0.768 138 P CB 0.576 32.275 31.700 -0.002 0.000 0.838 139 S N 2.327 117.992 115.700 -0.057 0.000 2.726 139 S HA 0.550 5.020 4.470 0.000 0.000 0.308 139 S C -0.201 174.399 174.600 0.001 0.000 1.115 139 S CA -1.050 57.143 58.200 -0.013 0.000 0.965 139 S CB 0.543 63.745 63.200 0.002 0.000 1.145 139 S HN 0.203 nan 8.310 nan 0.000 0.532 140 L N 1.688 122.916 121.223 0.008 0.000 2.453 140 L HA 0.209 4.549 4.340 0.000 0.000 0.272 140 L C 0.364 177.237 176.870 0.005 0.000 1.182 140 L CA -0.259 54.584 54.840 0.006 0.000 0.858 140 L CB -0.195 41.871 42.059 0.012 0.000 1.120 140 L HN 0.720 nan 8.230 nan 0.000 0.474 141 N N 1.482 120.179 118.700 -0.005 0.000 2.483 141 N HA 0.168 4.908 4.740 0.000 0.000 0.264 141 N C -0.855 174.658 175.510 0.004 0.000 1.197 141 N CA -0.405 52.642 53.050 -0.005 0.000 0.927 141 N CB 1.092 39.564 38.487 -0.025 0.000 1.065 141 N HN 0.223 nan 8.380 nan 0.000 0.461 142 V N 2.670 122.592 119.914 0.013 0.000 2.394 142 V HA 0.114 4.234 4.120 0.000 0.000 0.282 142 V C -0.074 176.028 176.094 0.013 0.000 1.031 142 V CA -0.431 61.878 62.300 0.015 0.000 0.881 142 V CB 1.307 33.143 31.823 0.023 0.000 0.982 142 V HN 0.776 nan 8.190 nan 0.000 0.451 143 D N 3.856 124.262 120.400 0.009 0.000 2.837 143 D HA -0.189 4.451 4.640 0.000 0.000 0.230 143 D C 1.320 177.622 176.300 0.003 0.000 1.152 143 D CA 1.702 55.707 54.000 0.008 0.000 0.736 143 D CB -1.294 39.513 40.800 0.012 0.000 1.084 143 D HN 1.416 nan 8.370 nan 0.000 0.429 144 G N -0.853 107.945 108.800 -0.003 0.000 2.179 144 G HA2 -0.364 3.596 3.960 0.000 0.000 0.257 144 G HA3 -0.364 3.596 3.960 0.000 0.000 0.257 144 G C 0.041 174.929 174.900 -0.020 0.000 1.010 144 G CA 0.326 45.418 45.100 -0.014 0.000 0.736 144 G HN 0.393 nan 8.290 nan 0.000 0.513 145 Q N 0.682 120.478 119.800 -0.006 0.000 2.294 145 Q HA 0.329 4.669 4.340 0.000 0.000 0.257 145 Q C -1.914 174.068 176.000 -0.029 0.000 0.955 145 Q CA -1.630 54.174 55.803 0.002 0.000 0.936 145 Q CB 1.741 30.506 28.738 0.044 0.000 1.188 145 Q HN 0.390 nan 8.270 nan 0.000 0.420 146 P HA 0.118 nan 4.420 nan 0.000 0.272 146 P C -0.288 176.917 177.300 -0.157 0.000 1.223 146 P CA -0.290 62.697 63.100 -0.190 0.000 0.784 146 P CB 0.905 32.401 31.700 -0.341 0.000 0.923 147 I N 2.671 123.187 120.570 -0.090 0.000 2.371 147 I HA 0.201 4.371 4.170 0.000 0.000 0.290 147 I C 0.750 176.856 176.117 -0.019 0.000 1.028 147 I CA -0.497 60.848 61.300 0.076 0.000 1.345 147 I CB -0.923 37.215 38.000 0.230 0.000 1.407 147 I HN 0.221 nan 8.210 nan 0.000 0.501 148 F N 4.201 124.170 119.950 0.032 0.000 2.396 148 F HA 0.471 4.998 4.527 0.000 0.000 0.343 148 F C 0.741 176.422 175.800 -0.198 0.000 1.104 148 F CA -0.327 57.631 58.000 -0.071 0.000 1.161 148 F CB 1.187 40.146 39.000 -0.068 0.000 1.146 148 F HN 0.545 nan 8.300 nan 0.000 0.522 149 A N 4.172 126.847 122.820 -0.240 0.000 2.536 149 A HA 0.385 4.705 4.320 0.000 0.000 0.329 149 A C -0.713 176.616 177.584 -0.426 0.000 1.321 149 A CA -0.865 50.775 52.037 -0.663 0.000 0.804 149 A CB -0.153 18.140 19.000 -1.178 0.000 1.126 149 A HN 0.676 nan 8.150 nan 0.000 0.480 150 N N 2.313 120.849 118.700 -0.273 0.000 2.401 150 N HA 0.271 5.011 4.740 0.000 0.000 0.255 150 N C -0.741 174.584 175.510 -0.308 0.000 1.110 150 N CA 0.226 53.145 53.050 -0.219 0.000 0.949 150 N CB 1.197 39.609 38.487 -0.126 0.000 1.110 150 N HN 0.537 nan 8.380 nan 0.000 0.490 151 I N 1.653 122.002 120.570 -0.368 0.000 2.342 151 I HA 0.184 4.354 4.170 0.000 0.000 0.291 151 I C 0.932 176.925 176.117 -0.206 0.000 1.010 151 I CA -0.188 60.881 61.300 -0.385 0.000 1.308 151 I CB 1.142 38.822 38.000 -0.534 0.000 1.400 151 I HN 0.417 nan 8.210 nan 0.000 0.488 152 T N 3.593 118.053 114.554 -0.157 0.000 2.883 152 T HA 0.648 4.998 4.350 0.000 0.000 0.296 152 T C -0.364 174.278 174.700 -0.096 0.000 1.117 152 T CA -1.017 61.019 62.100 -0.108 0.000 1.006 152 T CB 1.069 69.877 68.868 -0.101 0.000 1.191 152 T HN 0.269 nan 8.240 nan 0.000 0.508 153 L N 2.422 123.589 121.223 -0.093 0.000 2.417 153 L HA 0.455 4.795 4.340 0.000 0.000 0.268 153 L C -1.648 175.071 176.870 -0.252 0.000 1.158 153 L CA -1.844 52.907 54.840 -0.150 0.000 0.819 153 L CB 0.836 42.834 42.059 -0.102 0.000 1.112 153 L HN 0.601 nan 8.230 nan 0.000 0.458 154 P HA 0.183 nan 4.420 nan 0.000 0.284 154 P C -1.000 176.023 177.300 -0.463 0.000 1.287 154 P CA -0.511 62.359 63.100 -0.384 0.000 0.824 154 P CB 1.401 32.872 31.700 -0.382 0.000 1.180 155 V N 1.497 121.255 119.914 -0.259 0.000 2.356 155 V HA 0.091 4.211 4.120 0.000 0.000 0.258 155 V C 0.191 176.216 176.094 -0.116 0.000 1.065 155 V CA -0.069 62.139 62.300 -0.154 0.000 0.935 155 V CB -1.702 30.081 31.823 -0.066 0.000 1.061 155 V HN 0.345 nan 8.190 nan 0.000 0.484 156 Y N 2.759 123.064 120.300 0.008 0.000 2.379 156 Y HA 0.270 4.820 4.550 0.000 0.000 0.337 156 Y C 1.604 177.507 175.900 0.005 0.000 1.238 156 Y CA -0.325 57.781 58.100 0.009 0.000 1.405 156 Y CB 0.721 39.188 38.460 0.012 0.000 1.310 156 Y HN 0.688 nan 8.280 nan 0.000 0.569 157 T N -0.056 114.608 114.554 0.183 0.000 2.856 157 T HA 0.020 4.370 4.350 0.000 0.000 0.306 157 T C 0.929 175.677 174.700 0.080 0.000 1.062 157 T CA -0.806 61.349 62.100 0.093 0.000 1.083 157 T CB 0.814 69.719 68.868 0.062 0.000 0.984 157 T HN 0.640 nan 8.240 nan 0.000 0.542 158 L N 1.078 122.329 121.223 0.047 0.000 2.046 158 L HA 0.023 4.363 4.340 0.000 0.000 0.208 158 L C 2.619 179.496 176.870 0.012 0.000 1.077 158 L CA 1.909 56.767 54.840 0.031 0.000 0.747 158 L CB -1.016 41.053 42.059 0.018 0.000 0.896 158 L HN 0.926 nan 8.230 nan 0.000 0.432 159 K N -0.772 119.631 120.400 0.006 0.000 2.057 159 K HA -0.264 4.056 4.320 0.000 0.000 0.207 159 K C 2.117 178.703 176.600 -0.024 0.000 1.049 159 K CA 1.660 57.940 56.287 -0.013 0.000 0.931 159 K CB -0.113 32.379 32.500 -0.013 0.000 0.714 159 K HN 0.310 nan 8.250 nan 0.000 0.440 160 E N 0.839 121.033 120.200 -0.010 0.000 2.077 160 E HA -0.196 4.154 4.350 0.000 0.000 0.193 160 E C 1.951 178.481 176.600 -0.116 0.000 0.989 160 E CA 1.272 57.644 56.400 -0.048 0.000 0.800 160 E CB -0.131 29.567 29.700 -0.004 0.000 0.746 160 E HN 0.148 nan 8.360 nan 0.000 0.452 161 R N -0.186 120.267 120.500 -0.078 0.000 2.081 161 R HA -0.040 4.300 4.340 0.000 0.000 0.235 161 R C 2.280 178.534 176.300 -0.076 0.000 1.131 161 R CA 1.783 57.824 56.100 -0.099 0.000 0.960 161 R CB -1.147 29.157 30.300 0.007 0.000 0.856 161 R HN 0.336 nan 8.270 nan 0.000 0.436 162 C N -0.033 119.238 119.300 -0.050 0.000 2.425 162 C HA 0.023 4.483 4.460 0.000 0.000 0.277 162 C C 2.568 177.519 174.990 -0.064 0.000 1.280 162 C CA 0.536 59.526 59.018 -0.046 0.000 1.744 162 C CB -1.059 26.659 27.740 -0.037 0.000 1.989 162 C HN 0.481 nan 8.230 nan 0.000 0.491 163 L N 0.335 121.511 121.223 -0.079 0.000 2.083 163 L HA -0.234 4.106 4.340 0.000 0.000 0.209 163 L C 2.793 179.607 176.870 -0.093 0.000 1.083 163 L CA 1.541 56.324 54.840 -0.094 0.000 0.752 163 L CB -0.778 41.227 42.059 -0.091 0.000 0.899 163 L HN 0.474 nan 8.230 nan 0.000 0.433 164 Q N -0.595 119.140 119.800 -0.108 0.000 2.061 164 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 164 Q C 2.363 178.326 176.000 -0.062 0.000 0.984 164 Q CA 1.658 57.398 55.803 -0.105 0.000 0.846 164 Q CB -0.286 28.346 28.738 -0.178 0.000 0.902 164 Q HN 0.351 nan 8.270 nan 0.000 0.421 165 V N 0.312 120.192 119.914 -0.056 0.000 2.295 165 V HA -0.230 3.890 4.120 0.000 0.000 0.246 165 V C 2.263 178.347 176.094 -0.017 0.000 1.049 165 V CA 1.486 63.769 62.300 -0.029 0.000 1.024 165 V CB -0.492 31.317 31.823 -0.023 0.000 0.648 165 V HN 0.193 nan 8.190 nan 0.000 0.447 166 V N -0.080 119.816 119.914 -0.030 0.000 2.343 166 V HA -0.266 3.854 4.120 0.000 0.000 0.247 166 V C 2.571 178.672 176.094 0.011 0.000 1.051 166 V CA 2.061 64.349 62.300 -0.019 0.000 1.036 166 V CB -0.839 30.949 31.823 -0.059 0.000 0.654 166 V HN 0.473 nan 8.190 nan 0.000 0.451 167 R N 0.824 121.320 120.500 -0.007 0.000 2.096 167 R HA -0.128 4.212 4.340 0.000 0.000 0.235 167 R C 2.510 178.860 176.300 0.083 0.000 1.127 167 R CA 1.633 57.779 56.100 0.076 0.000 0.968 167 R CB -0.511 29.817 30.300 0.048 0.000 0.861 167 R HN 0.694 nan 8.270 nan 0.000 0.440 168 S N 0.129 115.849 115.700 0.033 0.000 2.515 168 S HA -0.005 4.465 4.470 0.000 0.000 0.231 168 S C 1.736 176.354 174.600 0.030 0.000 0.987 168 S CA 0.701 58.915 58.200 0.023 0.000 0.936 168 S CB -0.013 63.191 63.200 0.006 0.000 0.766 168 S HN 0.244 nan 8.310 nan 0.000 0.528 169 L N 0.475 121.724 121.223 0.044 0.000 2.575 169 L HA 0.398 4.739 4.340 0.000 0.000 0.228 169 L C -0.237 176.669 176.870 0.061 0.000 1.075 169 L CA -0.068 54.797 54.840 0.042 0.000 0.867 169 L CB 0.626 42.705 42.059 0.034 0.000 1.097 169 L HN 0.156 nan 8.230 nan 0.000 0.485 170 V N 0.807 120.788 119.914 0.110 0.000 2.555 170 V HA 0.318 4.438 4.120 0.000 0.000 0.302 170 V C -0.079 176.089 176.094 0.123 0.000 1.038 170 V CA -1.125 61.262 62.300 0.144 0.000 0.887 170 V CB 1.819 33.789 31.823 0.246 0.000 0.991 170 V HN 0.006 nan 8.190 nan 0.000 0.434 171 K N 4.767 125.168 120.400 0.001 0.000 2.326 171 K HA 0.231 4.551 4.320 0.000 0.000 0.275 171 K C -1.761 174.616 176.600 -0.373 0.000 1.018 171 K CA -1.916 54.299 56.287 -0.120 0.000 0.962 171 K CB 1.053 33.492 32.500 -0.102 0.000 0.953 171 K HN 0.265 nan 8.250 nan 0.000 0.475 172 P HA -0.222 nan 4.420 nan 0.000 0.216 172 P C 0.914 177.748 177.300 -0.777 0.000 1.153 172 P CA 1.413 63.778 63.100 -1.225 0.000 0.858 172 P CB 0.205 31.546 31.700 -0.597 0.000 0.789 173 E N -0.549 119.424 120.200 -0.379 0.000 2.510 173 E HA -0.161 4.189 4.350 0.000 0.000 0.202 173 E C 0.685 177.183 176.600 -0.170 0.000 1.072 173 E CA 1.068 57.335 56.400 -0.222 0.000 0.883 173 E CB -1.313 28.302 29.700 -0.142 0.000 0.818 173 E HN 0.474 nan 8.360 nan 0.000 0.548 174 N N -0.742 117.849 118.700 -0.182 0.000 2.184 174 N HA 0.124 4.864 4.740 0.000 0.000 0.206 174 N C 1.008 176.555 175.510 0.061 0.000 1.151 174 N CA -0.270 52.747 53.050 -0.054 0.000 0.878 174 N CB 0.165 38.641 38.487 -0.019 0.000 1.014 174 N HN 0.140 nan 8.380 nan 0.000 0.512 175 Y N 1.768 122.043 120.300 -0.042 0.000 2.102 175 Y HA -0.200 4.350 4.550 0.000 0.000 0.280 175 Y C 1.978 177.799 175.900 -0.132 0.000 1.178 175 Y CA 0.542 58.630 58.100 -0.021 0.000 1.146 175 Y CB 0.099 38.560 38.460 0.003 0.000 0.968 175 Y HN 0.067 nan 8.280 nan 0.000 0.504 176 R N 0.929 121.334 120.500 -0.159 0.000 2.341 176 R HA -0.085 4.255 4.340 0.000 0.000 0.213 176 R C 1.436 177.564 176.300 -0.286 0.000 1.082 176 R CA 0.715 56.462 56.100 -0.587 0.000 1.017 176 R CB -0.611 29.428 30.300 -0.434 0.000 0.860 176 R HN 0.513 nan 8.270 nan 0.000 0.473 177 R N 0.224 120.683 120.500 -0.069 0.000 2.297 177 R HA 0.139 4.479 4.340 0.000 0.000 0.197 177 R C -0.099 176.249 176.300 0.081 0.000 0.943 177 R CA -0.155 55.948 56.100 0.005 0.000 1.038 177 R CB 0.029 30.335 30.300 0.009 0.000 0.957 177 R HN -0.044 nan 8.270 nan 0.000 0.484 178 L N 1.398 122.716 121.223 0.159 0.000 2.380 178 L HA 0.043 4.383 4.340 0.000 0.000 0.273 178 L C 0.349 177.356 176.870 0.228 0.000 1.138 178 L CA 0.285 55.243 54.840 0.197 0.000 0.832 178 L CB 0.617 42.815 42.059 0.232 0.000 1.124 178 L HN -0.117 nan 8.230 nan 0.000 0.454 179 D N 3.823 124.297 120.400 0.124 0.000 2.713 179 D HA 0.294 4.934 4.640 0.000 0.000 0.229 179 D C -0.405 175.916 176.300 0.035 0.000 1.136 179 D CA 0.029 54.083 54.000 0.090 0.000 1.010 179 D CB -0.289 40.543 40.800 0.054 0.000 1.084 179 D HN 0.378 nan 8.370 nan 0.000 0.495 180 I N -2.139 118.429 120.570 -0.004 0.000 3.042 180 I HA 0.497 4.667 4.170 0.000 0.000 0.310 180 I C -0.129 175.814 176.117 -0.290 0.000 1.117 180 I CA -1.521 59.697 61.300 -0.135 0.000 1.003 180 I CB 1.514 39.420 38.000 -0.157 0.000 1.228 180 I HN -0.277 nan 8.210 nan 0.000 0.443 181 V N 4.358 124.122 119.914 -0.251 0.000 2.694 181 V HA 0.015 4.135 4.120 0.000 0.000 0.306 181 V C 1.782 177.606 176.094 -0.451 0.000 1.054 181 V CA 0.348 62.496 62.300 -0.252 0.000 1.161 181 V CB 0.488 32.216 31.823 -0.158 0.000 0.916 181 V HN 0.804 nan 8.190 nan 0.000 0.490 182 R N 3.290 123.596 120.500 -0.323 0.000 2.159 182 R HA -0.187 4.153 4.340 0.000 0.000 0.249 182 R C 2.457 178.622 176.300 -0.226 0.000 1.136 182 R CA 2.152 58.096 56.100 -0.260 0.000 0.951 182 R CB -1.288 29.002 30.300 -0.016 0.000 0.876 182 R HN 1.038 nan 8.270 nan 0.000 0.440 183 S N 0.653 116.265 115.700 -0.146 0.000 2.402 183 S HA -0.129 4.341 4.470 0.000 0.000 0.233 183 S C 2.189 176.727 174.600 -0.103 0.000 1.030 183 S CA 1.215 59.364 58.200 -0.085 0.000 1.003 183 S CB -0.546 62.614 63.200 -0.067 0.000 0.813 183 S HN 0.309 nan 8.310 nan 0.000 0.477 184 L N -0.467 120.634 121.223 -0.204 0.000 2.291 184 L HA 0.019 4.359 4.340 0.000 0.000 0.214 184 L C 2.422 179.234 176.870 -0.096 0.000 1.120 184 L CA 1.017 55.753 54.840 -0.172 0.000 0.799 184 L CB -0.673 41.256 42.059 -0.216 0.000 0.925 184 L HN 0.315 nan 8.230 nan 0.000 0.446 185 Y N 0.441 120.719 120.300 -0.036 0.000 2.128 185 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 185 Y C 2.748 178.640 175.900 -0.013 0.000 1.154 185 Y CA 0.513 58.600 58.100 -0.020 0.000 1.149 185 Y CB -0.040 38.433 38.460 0.023 0.000 0.976 185 Y HN 0.215 nan 8.280 nan 0.000 0.505 186 E N 0.264 120.556 120.200 0.154 0.000 2.110 186 E HA -0.185 4.165 4.350 0.000 0.000 0.193 186 E C 1.525 178.148 176.600 0.039 0.000 0.988 186 E CA 1.179 57.632 56.400 0.088 0.000 0.804 186 E CB -0.527 29.207 29.700 0.057 0.000 0.745 186 E HN 0.568 nan 8.360 nan 0.000 0.458 187 D N 0.928 121.329 120.400 0.002 0.000 2.117 187 D HA -0.101 4.539 4.640 0.000 0.000 0.197 187 D C 2.286 178.557 176.300 -0.048 0.000 0.987 187 D CA 0.619 54.603 54.000 -0.027 0.000 0.829 187 D CB -0.211 40.561 40.800 -0.048 0.000 0.961 187 D HN 0.149 nan 8.370 nan 0.000 0.460 188 L N 0.993 122.153 121.223 -0.104 0.000 2.042 188 L HA -0.186 4.154 4.340 0.000 0.000 0.210 188 L C 2.302 179.117 176.870 -0.092 0.000 1.076 188 L CA 1.271 55.953 54.840 -0.264 0.000 0.749 188 L CB -0.311 41.361 42.059 -0.644 0.000 0.893 188 L HN 0.024 nan 8.230 nan 0.000 0.432 189 E N -0.710 119.535 120.200 0.075 0.000 2.274 189 E HA -0.200 4.150 4.350 0.000 0.000 0.194 189 E C 0.523 177.192 176.600 0.116 0.000 0.996 189 E CA 0.599 57.137 56.400 0.230 0.000 0.840 189 E CB -0.118 29.706 29.700 0.207 0.000 0.772 189 E HN 0.315 nan 8.360 nan 0.000 0.491 190 D N 1.231 121.651 120.400 0.033 0.000 2.801 190 D HA -0.012 4.628 4.640 0.000 0.000 0.232 190 D C -0.388 175.884 176.300 -0.047 0.000 1.128 190 D CA -0.259 53.712 54.000 -0.047 0.000 1.003 190 D CB -0.450 40.333 40.800 -0.029 0.000 1.110 190 D HN 0.180 nan 8.370 nan 0.000 0.477 191 H N -0.398 118.701 119.070 0.049 0.000 2.679 191 H HA 0.373 4.929 4.556 0.000 0.000 0.369 191 H C -2.109 173.247 175.328 0.048 0.000 1.178 191 H CA -1.820 54.253 56.048 0.042 0.000 1.419 191 H CB -0.614 29.181 29.762 0.055 0.000 1.458 191 H HN 0.042 nan 8.280 nan 0.000 0.605 192 P HA -0.011 nan 4.420 nan 0.000 0.264 192 P C -0.614 176.859 177.300 0.288 0.000 1.183 192 P CA 0.221 63.443 63.100 0.203 0.000 0.763 192 P CB 0.467 32.282 31.700 0.192 0.000 0.807 193 N N 2.385 121.185 118.700 0.167 0.000 2.454 193 N HA 0.087 4.827 4.740 0.000 0.000 0.291 193 N C 0.771 176.343 175.510 0.103 0.000 1.079 193 N CA -0.445 52.706 53.050 0.168 0.000 0.893 193 N CB 2.077 40.605 38.487 0.068 0.000 1.512 193 N HN -0.114 nan 8.380 nan 0.000 0.497 194 V N 3.013 122.982 119.914 0.092 0.000 2.343 194 V HA -0.209 3.911 4.120 0.000 0.000 0.247 194 V C 2.361 178.459 176.094 0.005 0.000 1.051 194 V CA 1.571 63.877 62.300 0.010 0.000 1.036 194 V CB -0.253 31.532 31.823 -0.063 0.000 0.654 194 V HN 0.668 nan 8.190 nan 0.000 0.451 195 Q N 0.105 119.915 119.800 0.017 0.000 2.096 195 Q HA -0.216 4.124 4.340 0.000 0.000 0.204 195 Q C 2.294 178.294 176.000 -0.000 0.000 0.982 195 Q CA 1.596 57.400 55.803 0.001 0.000 0.850 195 Q CB -0.348 28.395 28.738 0.008 0.000 0.901 195 Q HN 0.629 nan 8.270 nan 0.000 0.422 196 K N 0.409 120.814 120.400 0.009 0.000 2.148 196 K HA -0.124 4.196 4.320 0.000 0.000 0.204 196 K C 1.609 178.213 176.600 0.006 0.000 1.050 196 K CA 1.105 57.393 56.287 0.003 0.000 0.942 196 K CB 0.061 32.560 32.500 -0.002 0.000 0.724 196 K HN 0.125 nan 8.250 nan 0.000 0.446 197 D N 1.187 121.595 120.400 0.013 0.000 2.097 197 D HA -0.105 4.535 4.640 0.000 0.000 0.197 197 D C 1.917 178.220 176.300 0.005 0.000 0.984 197 D CA 0.917 54.927 54.000 0.016 0.000 0.826 197 D CB -0.191 40.624 40.800 0.025 0.000 0.973 197 D HN 0.077 nan 8.370 nan 0.000 0.460 198 L N 0.775 121.993 121.223 -0.007 0.000 2.042 198 L HA -0.180 4.160 4.340 0.000 0.000 0.210 198 L C 2.284 179.146 176.870 -0.014 0.000 1.076 198 L CA 1.251 56.079 54.840 -0.019 0.000 0.749 198 L CB -0.384 41.651 42.059 -0.039 0.000 0.893 198 L HN 0.054 nan 8.230 nan 0.000 0.432 199 E N -0.342 119.851 120.200 -0.012 0.000 2.072 199 E HA -0.241 4.109 4.350 0.000 0.000 0.191 199 E C 2.270 178.868 176.600 -0.004 0.000 0.985 199 E CA 0.881 57.275 56.400 -0.010 0.000 0.801 199 E CB -0.101 29.594 29.700 -0.010 0.000 0.750 199 E HN 0.332 nan 8.360 nan 0.000 0.452 200 R N 1.045 121.544 120.500 -0.000 0.000 2.070 200 R HA -0.134 4.206 4.340 0.000 0.000 0.233 200 R C 2.358 178.662 176.300 0.006 0.000 1.137 200 R CA 1.112 57.214 56.100 0.002 0.000 0.945 200 R CB -0.253 30.051 30.300 0.007 0.000 0.845 200 R HN 0.154 nan 8.270 nan 0.000 0.430 201 L N 0.089 121.318 121.223 0.010 0.000 2.079 201 L HA -0.171 4.169 4.340 0.000 0.000 0.210 201 L C 2.381 179.261 176.870 0.016 0.000 1.081 201 L CA 1.692 56.542 54.840 0.017 0.000 0.752 201 L CB -0.499 41.572 42.059 0.019 0.000 0.896 201 L HN 0.325 nan 8.230 nan 0.000 0.433 202 T N -1.082 113.476 114.554 0.006 0.000 2.821 202 T HA -0.189 4.162 4.350 0.000 0.000 0.267 202 T C 1.885 176.592 174.700 0.011 0.000 1.046 202 T CA 1.142 63.245 62.100 0.005 0.000 1.139 202 T CB -0.100 68.765 68.868 -0.006 0.000 0.871 202 T HN 0.403 nan 8.240 nan 0.000 0.454 203 Q N 0.865 120.669 119.800 0.007 0.000 2.016 203 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 203 Q C 2.431 178.438 176.000 0.012 0.000 0.978 203 Q CA 1.357 57.164 55.803 0.006 0.000 0.833 203 Q CB -0.195 28.542 28.738 -0.001 0.000 0.895 203 Q HN 0.624 nan 8.270 nan 0.000 0.427 204 E N 0.520 120.725 120.200 0.008 0.000 2.097 204 E HA -0.249 4.101 4.350 0.000 0.000 0.196 204 E C 2.008 178.647 176.600 0.065 0.000 1.000 204 E CA 1.036 57.439 56.400 0.005 0.000 0.804 204 E CB -0.099 29.602 29.700 0.001 0.000 0.740 204 E HN 0.079 nan 8.360 nan 0.000 0.454 205 R N 1.294 121.831 120.500 0.062 0.000 2.096 205 R HA -0.164 4.176 4.340 0.000 0.000 0.229 205 R C 2.120 178.466 176.300 0.076 0.000 1.134 205 R CA 1.602 57.746 56.100 0.074 0.000 0.917 205 R CB -0.758 29.567 30.300 0.042 0.000 0.832 205 R HN 0.086 nan 8.270 nan 0.000 0.430 206 I N 1.224 121.823 120.570 0.049 0.000 2.058 206 I HA -0.144 4.026 4.170 0.000 0.000 0.235 206 I C 1.190 177.344 176.117 0.062 0.000 1.053 206 I CA 1.600 62.926 61.300 0.043 0.000 1.313 206 I CB -1.693 36.322 38.000 0.024 0.000 1.039 206 I HN 0.324 nan 8.210 nan 0.000 0.396 207 A N 0.279 123.131 122.820 0.054 0.000 3.076 207 A HA -0.041 4.279 4.320 0.000 0.000 0.269 207 A C 0.777 178.425 177.584 0.108 0.000 1.916 207 A CA 0.638 52.708 52.037 0.054 0.000 1.492 207 A CB -1.589 17.422 19.000 0.018 0.000 1.000 207 A HN 0.728 nan 8.150 nan 0.000 0.615 208 H N -0.933 118.140 119.070 0.005 0.000 3.659 208 H HA 0.164 4.720 4.556 0.000 0.000 0.263 208 H C -0.191 175.140 175.328 0.006 0.000 1.190 208 H CA -0.122 55.930 56.048 0.006 0.000 1.055 208 H CB 0.021 29.787 29.762 0.008 0.000 3.145 208 H HN 0.723 nan 8.280 nan 0.000 0.713 209 Q N 0.000 119.862 119.800 0.103 0.000 2.315 209 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 209 Q CA 0.000 55.822 55.803 0.032 0.000 1.022 209 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481