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 2h32_1_B DATA FIRST_RESID 56 DATA SEQUENCE SVTHVFGSGT QLTVLSQPKA TPSVTLFPPS SEELQANKAT LVcLMNDFYP DATA SEQUENCE GILTVTWKAD GTPITQGVEM TTPSKQSNNK YAASSYLSLT PEQWRSRRSY DATA SEQUENCE ScQVMHEGST VEKTVAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 56 S C 0.000 174.577 174.600 -0.039 0.000 1.055 56 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 56 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 57 V N -0.807 119.081 119.914 -0.044 0.000 0.697 57 V HA -0.296 3.814 4.120 -0.017 0.000 0.092 57 V C 0.645 176.671 176.094 -0.113 0.000 0.775 57 V CA 1.063 63.319 62.300 -0.075 0.000 3.093 57 V CB -2.381 29.395 31.823 -0.077 0.000 0.195 57 V HN 2.285 nan 8.190 nan 0.000 0.062 58 T N -2.077 112.369 114.554 -0.180 0.000 1.466 58 T HA -0.122 4.218 4.350 -0.017 0.000 0.655 58 T C 0.073 174.588 174.700 -0.308 0.000 0.958 58 T CA 1.740 63.634 62.100 -0.344 0.000 3.476 58 T CB -2.030 66.636 68.868 -0.337 0.000 1.980 58 T HN 3.024 nan 8.240 nan 0.000 0.368 59 H N -2.321 116.663 119.070 -0.143 0.000 3.025 59 H HA -0.114 4.432 4.556 -0.017 0.000 0.255 59 H C 0.073 175.297 175.328 -0.174 0.000 1.246 59 H CA 0.640 56.589 56.048 -0.164 0.000 1.107 59 H CB -2.243 27.480 29.762 -0.066 0.000 1.259 59 H HN 0.881 nan 8.280 nan 0.000 0.351 60 V N 1.075 120.909 119.914 -0.133 0.000 2.540 60 V HA 0.471 4.581 4.120 -0.017 0.000 0.302 60 V C 0.300 176.285 176.094 -0.182 0.000 1.035 60 V CA -0.655 61.606 62.300 -0.065 0.000 0.873 60 V CB 1.943 33.756 31.823 -0.016 0.000 0.992 60 V HN 0.109 nan 8.190 nan 0.000 0.428 61 F N 2.186 122.157 119.950 0.035 0.000 2.420 61 F HA 0.665 5.182 4.527 -0.017 0.000 0.342 61 F C 1.228 177.040 175.800 0.019 0.000 1.113 61 F CA -0.184 57.831 58.000 0.026 0.000 1.059 61 F CB 1.470 40.484 39.000 0.024 0.000 1.128 61 F HN 0.646 nan 8.300 nan 0.000 0.475 62 G N 0.751 109.664 108.800 0.187 0.000 2.794 62 G HA2 0.151 4.101 3.960 -0.017 0.000 0.249 62 G HA3 0.151 4.101 3.960 -0.017 0.000 0.249 62 G C 0.855 175.826 174.900 0.118 0.000 1.236 62 G CA 0.059 45.228 45.100 0.115 0.000 0.880 62 G HN 0.764 nan 8.290 nan 0.000 0.586 63 S N -0.894 114.849 115.700 0.072 0.000 2.461 63 S HA 0.370 4.830 4.470 -0.017 0.000 0.228 63 S C 1.333 175.959 174.600 0.043 0.000 1.005 63 S CA 0.753 58.984 58.200 0.052 0.000 0.942 63 S CB -0.473 62.749 63.200 0.036 0.000 0.776 63 S HN 2.444 nan 8.310 nan 0.000 0.514 64 G N 0.088 108.916 108.800 0.047 0.000 2.719 64 G HA2 -0.009 3.940 3.960 -0.017 0.000 0.686 64 G HA3 -0.009 3.940 3.960 -0.017 0.000 0.686 64 G C -0.636 174.278 174.900 0.024 0.000 1.201 64 G CA -0.562 44.562 45.100 0.039 0.000 0.768 64 G HN 0.412 nan 8.290 nan 0.000 0.629 65 T N 1.660 116.226 114.554 0.021 0.000 2.771 65 T HA 0.494 4.834 4.350 -0.017 0.000 0.281 65 T C 0.396 175.099 174.700 0.006 0.000 0.982 65 T CA -0.208 61.899 62.100 0.011 0.000 0.978 65 T CB 1.621 70.496 68.868 0.011 0.000 0.930 65 T HN 0.821 nan 8.240 nan 0.000 0.447 66 Q N 3.518 123.317 119.800 -0.002 0.000 2.369 66 Q HA 0.359 4.689 4.340 -0.017 0.000 0.247 66 Q C -0.965 175.026 176.000 -0.015 0.000 1.083 66 Q CA -0.504 55.294 55.803 -0.008 0.000 0.905 66 Q CB -0.064 28.665 28.738 -0.015 0.000 1.305 66 Q HN 0.576 nan 8.270 nan 0.000 0.465 67 L N 3.940 125.159 121.223 -0.008 0.000 2.260 67 L HA 0.496 4.825 4.340 -0.017 0.000 0.289 67 L C -0.643 176.218 176.870 -0.016 0.000 1.057 67 L CA 0.427 55.262 54.840 -0.009 0.000 0.811 67 L CB 1.429 43.490 42.059 0.003 0.000 1.184 67 L HN 0.557 nan 8.230 nan 0.000 0.429 68 T N 4.827 119.361 114.554 -0.035 0.000 2.767 68 T HA 0.486 4.826 4.350 -0.017 0.000 0.284 68 T C -0.593 174.094 174.700 -0.020 0.000 0.973 68 T CA -0.320 61.746 62.100 -0.057 0.000 0.996 68 T CB 1.006 69.798 68.868 -0.127 0.000 0.927 68 T HN 0.371 nan 8.240 nan 0.000 0.456 69 V N 6.230 126.154 119.914 0.016 0.000 2.350 69 V HA 0.336 4.446 4.120 -0.017 0.000 0.276 69 V C 0.218 176.381 176.094 0.116 0.000 1.028 69 V CA -0.728 61.606 62.300 0.057 0.000 0.860 69 V CB 1.025 32.889 31.823 0.069 0.000 0.990 69 V HN 0.748 nan 8.190 nan 0.000 0.453 70 L N 5.279 126.572 121.223 0.117 0.000 2.363 70 L HA 0.235 4.564 4.340 -0.017 0.000 0.286 70 L C 0.983 177.980 176.870 0.213 0.000 1.106 70 L CA 0.165 55.135 54.840 0.217 0.000 0.859 70 L CB 0.817 42.965 42.059 0.149 0.000 1.223 70 L HN 0.870 nan 8.230 nan 0.000 0.446 71 S N 1.400 117.265 115.700 0.275 0.000 2.730 71 S HA 0.208 4.668 4.470 -0.017 0.000 0.244 71 S C -0.027 174.533 174.600 -0.066 0.000 1.022 71 S CA -0.515 57.742 58.200 0.096 0.000 1.014 71 S CB 0.451 63.710 63.200 0.099 0.000 0.963 71 S HN 0.667 nan 8.310 nan 0.000 0.540 72 Q N 0.839 120.518 119.800 -0.202 0.000 2.472 72 Q HA 0.452 4.782 4.340 -0.017 0.000 0.281 72 Q C -3.293 172.533 176.000 -0.288 0.000 0.997 72 Q CA -1.849 53.686 55.803 -0.447 0.000 0.828 72 Q CB 1.667 29.807 28.738 -0.997 0.000 1.443 72 Q HN 0.035 nan 8.270 nan 0.000 0.390 73 P HA -0.013 nan 4.420 nan 0.000 0.264 73 P C -1.025 176.314 177.300 0.065 0.000 1.193 73 P CA 0.019 63.104 63.100 -0.025 0.000 0.763 73 P CB 0.448 32.133 31.700 -0.025 0.000 0.810 74 K N 2.358 122.868 120.400 0.184 0.000 2.578 74 K HA 0.145 4.455 4.320 -0.017 0.000 0.279 74 K C -0.570 176.154 176.600 0.206 0.000 0.983 74 K CA 0.600 57.050 56.287 0.270 0.000 1.078 74 K CB -0.065 32.557 32.500 0.204 0.000 0.852 74 K HN 0.575 nan 8.250 nan 0.000 0.490 75 A N 3.616 126.585 122.820 0.249 0.000 2.488 75 A HA 0.391 4.701 4.320 -0.017 0.000 0.298 75 A C -0.902 176.659 177.584 -0.039 0.000 1.044 75 A CA -0.773 51.333 52.037 0.115 0.000 0.693 75 A CB 1.558 20.628 19.000 0.117 0.000 1.272 75 A HN 0.647 nan 8.150 nan 0.000 0.402 76 T N 4.403 118.915 114.554 -0.071 0.000 2.889 76 T HA 0.558 4.898 4.350 -0.017 0.000 0.291 76 T C -2.353 172.270 174.700 -0.128 0.000 0.995 76 T CA -0.706 61.282 62.100 -0.187 0.000 1.092 76 T CB 0.775 69.599 68.868 -0.073 0.000 0.954 76 T HN 0.562 nan 8.240 nan 0.000 0.506 77 P HA 0.157 nan 4.420 nan 0.000 0.271 77 P C -0.407 176.865 177.300 -0.045 0.000 1.218 77 P CA -0.493 62.573 63.100 -0.057 0.000 0.780 77 P CB 0.493 32.057 31.700 -0.227 0.000 0.901 78 S N 1.715 117.419 115.700 0.007 0.000 2.642 78 S HA 0.297 4.757 4.470 -0.017 0.000 0.309 78 S C 0.160 174.741 174.600 -0.033 0.000 1.125 78 S CA -0.692 57.499 58.200 -0.014 0.000 1.055 78 S CB -0.662 62.543 63.200 0.009 0.000 1.157 78 S HN 0.185 nan 8.310 nan 0.000 0.513 79 V N 4.031 123.897 119.914 -0.080 0.000 2.732 79 V HA 0.519 4.629 4.120 -0.017 0.000 0.297 79 V C 0.553 176.558 176.094 -0.148 0.000 1.060 79 V CA -0.161 62.066 62.300 -0.122 0.000 1.038 79 V CB 1.396 33.122 31.823 -0.162 0.000 1.003 79 V HN 0.980 nan 8.190 nan 0.000 0.481 80 T N 4.564 118.996 114.554 -0.203 0.000 2.916 80 T HA 0.618 4.958 4.350 -0.017 0.000 0.305 80 T C -1.260 173.166 174.700 -0.457 0.000 1.119 80 T CA -0.467 61.426 62.100 -0.346 0.000 1.008 80 T CB 1.837 70.481 68.868 -0.374 0.000 1.129 80 T HN 0.381 nan 8.240 nan 0.000 0.480 81 L N 2.416 123.293 121.223 -0.577 0.000 2.385 81 L HA 0.785 5.115 4.340 -0.017 0.000 0.273 81 L C -1.975 174.532 176.870 -0.604 0.000 0.990 81 L CA -0.758 53.814 54.840 -0.446 0.000 0.821 81 L CB 1.080 43.010 42.059 -0.215 0.000 1.279 81 L HN 0.618 nan 8.230 nan 0.000 0.412 82 F N 6.037 125.976 119.950 -0.019 0.000 2.460 82 F HA 0.593 5.112 4.527 -0.014 0.000 0.341 82 F C -1.976 173.771 175.800 -0.088 0.000 1.130 82 F CA -2.052 55.929 58.000 -0.032 0.000 0.962 82 F CB 1.212 40.190 39.000 -0.036 0.000 1.171 82 F HN 0.362 nan 8.300 nan 0.000 0.436 83 P HA 0.159 nan 4.420 nan 0.000 0.271 83 P C -2.612 174.544 177.300 -0.239 0.000 1.244 83 P CA -1.244 61.724 63.100 -0.220 0.000 0.793 83 P CB -0.030 31.668 31.700 -0.003 0.000 0.984 84 P HA 0.025 nan 4.420 nan 0.000 0.266 84 P C 0.352 177.579 177.300 -0.121 0.000 1.193 84 P CA 0.511 63.407 63.100 -0.341 0.000 0.770 84 P CB 0.204 31.581 31.700 -0.537 0.000 0.836 85 S N 1.394 117.052 115.700 -0.070 0.000 2.681 85 S HA 0.404 4.863 4.470 -0.017 0.000 0.270 85 S C 0.292 174.897 174.600 0.008 0.000 1.209 85 S CA -0.488 57.702 58.200 -0.018 0.000 0.988 85 S CB 0.227 63.410 63.200 -0.029 0.000 1.006 85 S HN 0.388 nan 8.310 nan 0.000 0.558 86 S N 0.991 116.705 115.700 0.023 0.000 2.641 86 S HA 0.271 4.731 4.470 -0.017 0.000 0.261 86 S C 0.580 175.187 174.600 0.011 0.000 1.257 86 S CA -0.108 58.108 58.200 0.028 0.000 0.983 86 S CB 0.020 63.239 63.200 0.031 0.000 0.990 86 S HN 0.865 nan 8.310 nan 0.000 0.572 87 E N -0.850 119.357 120.200 0.012 0.000 4.205 87 E HA -0.298 4.042 4.350 -0.017 0.000 0.310 87 E C 0.983 177.583 176.600 0.000 0.000 0.654 87 E CA 1.587 57.989 56.400 0.004 0.000 1.279 87 E CB -0.657 29.041 29.700 -0.003 0.000 1.720 87 E HN 0.717 nan 8.360 nan 0.000 0.403 88 E N -0.131 120.069 120.200 -0.001 0.000 2.288 88 E HA 0.069 4.409 4.350 -0.017 0.000 0.200 88 E C 1.786 178.386 176.600 0.001 0.000 0.880 88 E CA 0.286 56.679 56.400 -0.010 0.000 0.971 88 E CB 0.168 29.852 29.700 -0.028 0.000 0.954 88 E HN 0.143 nan 8.360 nan 0.000 0.489 89 L N 1.775 123.009 121.223 0.018 0.000 2.017 89 L HA -0.102 4.228 4.340 -0.017 0.000 0.208 89 L C 2.110 179.016 176.870 0.060 0.000 1.073 89 L CA 1.772 56.646 54.840 0.056 0.000 0.745 89 L CB -0.285 41.840 42.059 0.110 0.000 0.894 89 L HN 0.121 nan 8.230 nan 0.000 0.432 90 Q N -0.720 119.109 119.800 0.047 0.000 2.373 90 Q HA 0.122 4.452 4.340 -0.017 0.000 0.206 90 Q C 0.547 176.562 176.000 0.025 0.000 0.942 90 Q CA 0.583 56.408 55.803 0.038 0.000 0.953 90 Q CB 0.142 28.901 28.738 0.034 0.000 1.022 90 Q HN 0.570 nan 8.270 nan 0.000 0.502 91 A N 0.546 123.378 122.820 0.019 0.000 2.637 91 A HA 0.194 4.504 4.320 -0.017 0.000 0.293 91 A C -0.066 177.524 177.584 0.010 0.000 1.216 91 A CA -0.470 51.573 52.037 0.010 0.000 0.956 91 A CB 0.029 19.030 19.000 0.001 0.000 1.174 91 A HN 0.411 nan 8.150 nan 0.000 0.525 92 N N 0.120 118.833 118.700 0.021 0.000 2.714 92 N HA -0.195 4.535 4.740 -0.017 0.000 0.252 92 N C -0.515 175.003 175.510 0.013 0.000 1.014 92 N CA 1.767 54.832 53.050 0.024 0.000 0.735 92 N CB -1.148 37.352 38.487 0.020 0.000 0.924 92 N HN 0.727 nan 8.380 nan 0.000 0.540 93 K N -0.573 119.830 120.400 0.005 0.000 2.565 93 K HA 0.722 5.032 4.320 -0.017 0.000 0.251 93 K C -1.348 175.225 176.600 -0.045 0.000 0.956 93 K CA -0.461 55.815 56.287 -0.018 0.000 0.809 93 K CB 1.463 33.946 32.500 -0.028 0.000 1.267 93 K HN 0.174 nan 8.250 nan 0.000 0.438 94 A N 1.957 124.733 122.820 -0.073 0.000 2.325 94 A HA 0.820 5.129 4.320 -0.017 0.000 0.333 94 A C -0.913 176.553 177.584 -0.196 0.000 1.155 94 A CA -0.439 51.496 52.037 -0.170 0.000 0.814 94 A CB 1.600 20.490 19.000 -0.183 0.000 1.206 94 A HN 0.533 nan 8.150 nan 0.000 0.482 95 T N 2.289 116.689 114.554 -0.258 0.000 3.548 95 T HA 0.344 4.684 4.350 -0.017 0.000 0.329 95 T C -0.933 173.637 174.700 -0.217 0.000 0.960 95 T CA -0.252 61.733 62.100 -0.192 0.000 1.041 95 T CB 0.368 69.189 68.868 -0.079 0.000 1.065 95 T HN 0.511 nan 8.240 nan 0.000 0.459 96 L N 3.400 124.469 121.223 -0.256 0.000 2.292 96 L HA 0.682 5.012 4.340 -0.017 0.000 0.284 96 L C -0.247 176.632 176.870 0.015 0.000 1.065 96 L CA -0.844 53.890 54.840 -0.175 0.000 0.806 96 L CB 1.224 43.151 42.059 -0.220 0.000 1.175 96 L HN 0.345 nan 8.230 nan 0.000 0.431 97 V N 2.298 122.262 119.914 0.083 0.000 2.495 97 V HA 0.341 4.451 4.120 -0.017 0.000 0.298 97 V C -0.448 175.697 176.094 0.086 0.000 1.031 97 V CA -0.625 61.683 62.300 0.014 0.000 0.871 97 V CB 1.823 33.667 31.823 0.035 0.000 0.988 97 V HN 0.867 nan 8.190 nan 0.000 0.432 98 c N 7.235 125.834 118.600 -0.003 0.000 2.383 98 c HA 0.753 5.313 4.570 -0.017 0.000 0.330 98 c C -0.897 173.133 174.090 -0.100 0.000 1.168 98 c CA -0.426 55.849 56.329 -0.090 0.000 1.374 98 c CB -0.069 42.301 42.510 -0.233 0.000 2.014 98 c HN 0.767 nan 8.230 nan 0.000 0.439 99 L N 6.730 127.915 121.223 -0.063 0.000 2.307 99 L HA 0.685 5.015 4.340 -0.017 0.000 0.284 99 L C 0.011 176.869 176.870 -0.020 0.000 1.023 99 L CA 0.107 54.945 54.840 -0.003 0.000 0.810 99 L CB 1.511 43.624 42.059 0.090 0.000 1.231 99 L HN 0.651 nan 8.230 nan 0.000 0.423 100 M N 4.179 123.791 119.600 0.019 0.000 1.987 100 M HA 0.379 4.848 4.480 -0.017 0.000 0.298 100 M C -0.742 175.675 176.300 0.195 0.000 0.892 100 M CA -0.493 54.817 55.300 0.018 0.000 0.885 100 M CB 0.863 33.402 32.600 -0.100 0.000 1.469 100 M HN 0.639 nan 8.290 nan 0.000 0.389 101 N N -1.173 117.640 118.700 0.188 0.000 2.545 101 N HA 0.623 5.353 4.740 -0.017 0.000 0.289 101 N C -0.961 174.691 175.510 0.237 0.000 1.279 101 N CA -0.715 52.482 53.050 0.245 0.000 0.824 101 N CB 0.868 39.434 38.487 0.131 0.000 1.395 101 N HN 0.317 nan 8.380 nan 0.000 0.526 102 D N -1.447 119.044 120.400 0.152 0.000 2.718 102 D HA -0.154 4.476 4.640 -0.017 0.000 0.242 102 D C -1.272 175.132 176.300 0.173 0.000 1.123 102 D CA 0.899 54.956 54.000 0.096 0.000 0.690 102 D CB -1.299 39.541 40.800 0.065 0.000 1.059 102 D HN 0.505 nan 8.370 nan 0.000 0.429 103 F N -1.486 118.512 119.950 0.081 0.000 2.639 103 F HA 0.830 5.322 4.527 -0.059 0.000 0.339 103 F C -0.802 175.162 175.800 0.274 0.000 1.071 103 F CA -1.415 56.611 58.000 0.043 0.000 0.994 103 F CB 1.470 40.390 39.000 -0.135 0.000 1.341 103 F HN -0.089 nan 8.300 nan 0.000 0.498 104 Y N 0.477 120.925 120.300 0.247 0.000 2.465 104 Y HA 0.461 4.988 4.550 -0.037 0.000 0.323 104 Y C -3.061 173.108 175.900 0.449 0.000 1.191 104 Y CA -2.193 56.058 58.100 0.251 0.000 1.082 104 Y CB 2.166 40.712 38.460 0.144 0.000 1.334 104 Y HN 0.441 nan 8.280 nan 0.000 0.449 105 P HA 0.190 nan 4.420 nan 0.000 0.272 105 P C 0.050 177.165 177.300 -0.307 0.000 1.240 105 P CA 0.089 62.781 63.100 -0.681 0.000 0.791 105 P CB 0.725 32.138 31.700 -0.478 0.000 0.978 106 G N 1.164 109.392 108.800 -0.953 0.000 3.353 106 G HA2 0.269 4.219 3.960 -0.017 0.000 0.247 106 G HA3 0.269 4.219 3.960 -0.017 0.000 0.247 106 G C -0.146 174.679 174.900 -0.125 0.000 1.025 106 G CA -0.001 44.641 45.100 -0.763 0.000 1.863 106 G HN 0.350 nan 8.290 nan 0.000 0.635 107 I N 0.939 121.556 120.570 0.078 0.000 2.447 107 I HA 0.520 4.680 4.170 -0.017 0.000 0.287 107 I C -0.690 175.410 176.117 -0.028 0.000 1.023 107 I CA -0.993 60.294 61.300 -0.022 0.000 1.083 107 I CB 1.906 39.820 38.000 -0.143 0.000 1.245 107 I HN 0.127 nan 8.210 nan 0.000 0.434 108 L N 3.584 124.775 121.223 -0.053 0.000 2.775 108 L HA 0.844 5.174 4.340 -0.017 0.000 0.263 108 L C -0.739 176.078 176.870 -0.088 0.000 1.017 108 L CA -0.443 54.324 54.840 -0.123 0.000 0.891 108 L CB 1.844 43.731 42.059 -0.287 0.000 1.482 108 L HN 0.561 nan 8.230 nan 0.000 0.410 109 T N -1.231 113.268 114.554 -0.092 0.000 2.886 109 T HA 0.854 5.193 4.350 -0.017 0.000 0.292 109 T C -0.760 173.892 174.700 -0.080 0.000 1.012 109 T CA -0.761 61.303 62.100 -0.060 0.000 0.982 109 T CB 1.650 70.495 68.868 -0.040 0.000 1.018 109 T HN 0.688 nan 8.240 nan 0.000 0.451 110 V N 2.547 122.427 119.914 -0.055 0.000 2.435 110 V HA 0.647 4.756 4.120 -0.017 0.000 0.290 110 V C 0.073 176.143 176.094 -0.039 0.000 1.030 110 V CA -0.611 61.625 62.300 -0.108 0.000 0.881 110 V CB 1.731 33.482 31.823 -0.120 0.000 0.983 110 V HN 1.132 nan 8.190 nan 0.000 0.445 111 T N 4.115 118.611 114.554 -0.097 0.000 2.892 111 T HA 0.347 4.687 4.350 -0.017 0.000 0.311 111 T C -0.667 174.021 174.700 -0.020 0.000 1.033 111 T CA -0.341 61.766 62.100 0.011 0.000 0.991 111 T CB 0.294 69.166 68.868 0.007 0.000 0.981 111 T HN 0.548 nan 8.240 nan 0.000 0.457 112 W N 2.705 124.018 121.300 0.021 0.000 2.150 112 W HA 0.491 5.149 4.660 -0.004 0.000 0.341 112 W C 0.695 177.242 176.519 0.046 0.000 1.276 112 W CA -0.448 56.923 57.345 0.045 0.000 1.238 112 W CB 0.463 29.963 29.460 0.067 0.000 1.128 112 W HN 0.302 nan 8.180 nan 0.000 0.581 113 K N 2.174 122.741 120.400 0.279 0.000 2.690 113 K HA 0.486 4.796 4.320 -0.017 0.000 0.264 113 K C -0.959 175.708 176.600 0.112 0.000 1.040 113 K CA -0.691 55.688 56.287 0.154 0.000 0.946 113 K CB 1.413 33.958 32.500 0.075 0.000 1.268 113 K HN 0.465 nan 8.250 nan 0.000 0.473 114 A N 2.461 125.319 122.820 0.062 0.000 2.320 114 A HA 0.250 4.559 4.320 -0.017 0.000 0.287 114 A C 0.285 177.801 177.584 -0.114 0.000 1.181 114 A CA 0.121 52.079 52.037 -0.133 0.000 0.831 114 A CB 0.082 18.929 19.000 -0.254 0.000 1.102 114 A HN 0.904 nan 8.150 nan 0.000 0.513 115 D N 1.756 122.074 120.400 -0.136 0.000 2.686 115 D HA -0.244 4.386 4.640 -0.017 0.000 0.235 115 D C 1.297 177.573 176.300 -0.041 0.000 1.160 115 D CA 2.221 56.172 54.000 -0.082 0.000 0.645 115 D CB -0.980 39.768 40.800 -0.087 0.000 1.039 115 D HN 1.658 nan 8.370 nan 0.000 0.423 116 G N -0.977 107.809 108.800 -0.023 0.000 2.708 116 G HA2 -0.372 3.578 3.960 -0.017 0.000 0.229 116 G HA3 -0.372 3.578 3.960 -0.017 0.000 0.229 116 G C 0.569 175.473 174.900 0.006 0.000 1.236 116 G CA 0.643 45.740 45.100 -0.006 0.000 0.749 116 G HN 0.507 nan 8.290 nan 0.000 0.515 117 T N 5.072 119.627 114.554 0.002 0.000 2.853 117 T HA 0.469 4.809 4.350 -0.017 0.000 0.298 117 T C -1.770 172.953 174.700 0.040 0.000 0.978 117 T CA -0.117 61.992 62.100 0.015 0.000 1.152 117 T CB 1.474 70.346 68.868 0.007 0.000 0.914 117 T HN 0.300 nan 8.240 nan 0.000 0.539 118 P HA 0.172 nan 4.420 nan 0.000 0.271 118 P C -0.530 176.827 177.300 0.095 0.000 1.233 118 P CA -0.045 63.104 63.100 0.083 0.000 0.795 118 P CB 0.357 32.097 31.700 0.066 0.000 0.936 119 I N 0.191 120.841 120.570 0.133 0.000 2.500 119 I HA 0.211 4.371 4.170 -0.017 0.000 0.286 119 I C 0.142 176.309 176.117 0.083 0.000 1.063 119 I CA -0.105 61.258 61.300 0.106 0.000 1.062 119 I CB 1.849 39.928 38.000 0.131 0.000 1.223 119 I HN 0.132 nan 8.210 nan 0.000 0.435 120 T N 3.714 118.296 114.554 0.047 0.000 3.228 120 T HA 0.253 4.593 4.350 -0.017 0.000 0.278 120 T C 0.146 174.850 174.700 0.007 0.000 1.014 120 T CA -0.132 61.988 62.100 0.035 0.000 0.904 120 T CB -0.149 68.741 68.868 0.038 0.000 1.110 120 T HN 0.494 nan 8.240 nan 0.000 0.541 121 Q N 0.852 120.644 119.800 -0.013 0.000 2.327 121 Q HA 0.525 4.855 4.340 -0.017 0.000 0.270 121 Q C 0.539 176.498 176.000 -0.067 0.000 1.022 121 Q CA -0.705 55.082 55.803 -0.027 0.000 0.773 121 Q CB 1.892 30.623 28.738 -0.011 0.000 1.251 121 Q HN 0.405 nan 8.270 nan 0.000 0.457 122 G N 1.643 110.403 108.800 -0.066 0.000 2.295 122 G HA2 -0.229 3.721 3.960 -0.017 0.000 0.287 122 G HA3 -0.229 3.721 3.960 -0.017 0.000 0.287 122 G C -0.209 174.601 174.900 -0.150 0.000 1.055 122 G CA -0.072 44.972 45.100 -0.093 0.000 0.922 122 G HN 0.446 nan 8.290 nan 0.000 0.503 123 V N 1.317 121.158 119.914 -0.122 0.000 2.288 123 V HA 0.343 4.453 4.120 -0.017 0.000 0.266 123 V C 0.197 176.281 176.094 -0.016 0.000 1.048 123 V CA -0.615 61.599 62.300 -0.144 0.000 0.842 123 V CB 1.169 32.940 31.823 -0.086 0.000 1.064 123 V HN 0.402 nan 8.190 nan 0.000 0.472 124 E N 5.178 125.386 120.200 0.014 0.000 2.191 124 E HA 0.555 4.894 4.350 -0.017 0.000 0.278 124 E C -0.638 176.085 176.600 0.204 0.000 0.972 124 E CA -0.435 56.017 56.400 0.087 0.000 0.804 124 E CB 2.832 32.558 29.700 0.044 0.000 1.110 124 E HN 0.522 nan 8.360 nan 0.000 0.394 125 M N 1.979 121.688 119.600 0.182 0.000 2.386 125 M HA 0.211 4.681 4.480 -0.017 0.000 0.293 125 M C -0.249 176.154 176.300 0.172 0.000 1.120 125 M CA -0.460 54.966 55.300 0.210 0.000 0.909 125 M CB 1.994 34.702 32.600 0.181 0.000 1.661 125 M HN 0.562 nan 8.290 nan 0.000 0.452 126 T N 0.628 115.300 114.554 0.197 0.000 2.732 126 T HA 0.452 4.792 4.350 -0.017 0.000 0.287 126 T C 0.062 174.843 174.700 0.135 0.000 0.993 126 T CA -0.523 61.673 62.100 0.160 0.000 0.966 126 T CB 0.533 69.510 68.868 0.182 0.000 1.047 126 T HN 0.681 nan 8.240 nan 0.000 0.527 127 T N 1.667 116.295 114.554 0.124 0.000 2.867 127 T HA 0.481 4.821 4.350 -0.017 0.000 0.282 127 T C -2.663 172.137 174.700 0.166 0.000 1.000 127 T CA -1.363 60.811 62.100 0.123 0.000 1.042 127 T CB 0.796 69.721 68.868 0.095 0.000 0.973 127 T HN 0.430 nan 8.240 nan 0.000 0.465 128 P HA 0.126 nan 4.420 nan 0.000 0.258 128 P C -0.196 177.288 177.300 0.307 0.000 1.214 128 P CA -0.142 63.151 63.100 0.322 0.000 0.872 128 P CB -0.206 31.732 31.700 0.397 0.000 0.890 129 S N 2.726 118.554 115.700 0.213 0.000 2.585 129 S HA 0.355 4.814 4.470 -0.017 0.000 0.277 129 S C -0.036 174.533 174.600 -0.052 0.000 1.241 129 S CA -0.988 57.278 58.200 0.110 0.000 1.041 129 S CB 1.492 64.728 63.200 0.060 0.000 0.987 129 S HN 0.227 nan 8.310 nan 0.000 0.512 130 K N 1.694 121.950 120.400 -0.240 0.000 2.258 130 K HA 0.179 4.489 4.320 -0.017 0.000 0.284 130 K C 0.050 176.466 176.600 -0.308 0.000 1.051 130 K CA -0.213 55.709 56.287 -0.608 0.000 0.923 130 K CB 0.558 32.672 32.500 -0.643 0.000 1.046 130 K HN 0.719 nan 8.250 nan 0.000 0.474 131 Q N 0.578 120.203 119.800 -0.292 0.000 2.237 131 Q HA 0.056 4.385 4.340 -0.017 0.000 0.219 131 Q C 1.467 177.381 176.000 -0.142 0.000 0.999 131 Q CA -0.290 55.418 55.803 -0.159 0.000 0.959 131 Q CB 0.994 29.662 28.738 -0.117 0.000 1.173 131 Q HN 0.817 nan 8.270 nan 0.000 0.527 132 S N 0.236 115.882 115.700 -0.090 0.000 2.348 132 S HA -0.277 4.183 4.470 -0.017 0.000 0.221 132 S C 1.417 175.972 174.600 -0.075 0.000 1.033 132 S CA 1.891 60.048 58.200 -0.072 0.000 1.010 132 S CB -0.935 62.236 63.200 -0.048 0.000 0.891 132 S HN 0.864 nan 8.310 nan 0.000 0.442 133 N N 1.479 120.138 118.700 -0.070 0.000 2.588 133 N HA -0.198 4.532 4.740 -0.017 0.000 0.190 133 N C 0.622 176.082 175.510 -0.084 0.000 1.094 133 N CA 0.995 54.006 53.050 -0.065 0.000 0.921 133 N CB -0.471 37.986 38.487 -0.051 0.000 0.959 133 N HN 0.540 nan 8.380 nan 0.000 0.448 134 N N -1.267 117.363 118.700 -0.117 0.000 2.994 134 N HA -0.127 4.602 4.740 -0.017 0.000 0.246 134 N C -1.574 173.857 175.510 -0.133 0.000 1.061 134 N CA 0.663 53.630 53.050 -0.137 0.000 0.845 134 N CB -0.839 37.594 38.487 -0.090 0.000 1.119 134 N HN 0.431 nan 8.380 nan 0.000 0.551 135 K N 0.309 120.615 120.400 -0.157 0.000 2.207 135 K HA 0.359 4.669 4.320 -0.017 0.000 0.255 135 K C -0.682 175.728 176.600 -0.317 0.000 0.941 135 K CA -0.661 55.560 56.287 -0.109 0.000 0.825 135 K CB 0.972 33.445 32.500 -0.045 0.000 1.119 135 K HN 0.016 nan 8.250 nan 0.000 0.430 136 Y N 0.911 120.933 120.300 -0.463 0.000 2.336 136 Y HA 0.305 4.837 4.550 -0.029 0.000 0.331 136 Y C 0.626 176.195 175.900 -0.553 0.000 1.211 136 Y CA -0.107 57.602 58.100 -0.652 0.000 1.346 136 Y CB 0.977 38.828 38.460 -1.015 0.000 1.271 136 Y HN 0.612 nan 8.280 nan 0.000 0.538 137 A N 1.379 124.202 122.820 0.005 0.000 2.387 137 A HA 0.998 5.308 4.320 -0.017 0.000 0.303 137 A C -1.095 176.695 177.584 0.343 0.000 1.145 137 A CA -0.166 52.010 52.037 0.232 0.000 0.801 137 A CB 1.417 20.484 19.000 0.111 0.000 1.342 137 A HN 0.964 nan 8.150 nan 0.000 0.440 138 A N -0.382 122.616 122.820 0.296 0.000 2.610 138 A HA 0.851 5.160 4.320 -0.017 0.000 0.291 138 A C -0.681 176.978 177.584 0.124 0.000 1.086 138 A CA -0.282 51.887 52.037 0.219 0.000 0.677 138 A CB 1.130 20.263 19.000 0.223 0.000 1.278 138 A HN 1.403 nan 8.150 nan 0.000 0.414 139 S N -0.390 115.375 115.700 0.107 0.000 2.536 139 S HA 0.801 5.261 4.470 -0.017 0.000 0.271 139 S C -0.958 173.672 174.600 0.050 0.000 1.134 139 S CA -0.394 57.822 58.200 0.026 0.000 0.897 139 S CB 1.797 65.032 63.200 0.059 0.000 1.094 139 S HN 1.246 nan 8.310 nan 0.000 0.473 140 S N 1.594 117.258 115.700 -0.061 0.000 2.619 140 S HA 0.739 5.199 4.470 -0.017 0.000 0.280 140 S C -2.027 172.633 174.600 0.101 0.000 1.150 140 S CA -0.448 57.866 58.200 0.191 0.000 0.978 140 S CB 0.426 63.861 63.200 0.391 0.000 1.041 140 S HN 0.520 nan 8.310 nan 0.000 0.485 141 Y N 2.750 123.149 120.300 0.164 0.000 2.468 141 Y HA 0.749 5.292 4.550 -0.012 0.000 0.342 141 Y C -0.340 175.349 175.900 -0.352 0.000 1.021 141 Y CA -1.116 56.967 58.100 -0.029 0.000 1.079 141 Y CB 1.506 39.941 38.460 -0.041 0.000 1.226 141 Y HN 0.537 nan 8.280 nan 0.000 0.460 142 L N 1.966 122.934 121.223 -0.424 0.000 2.376 142 L HA 0.653 4.983 4.340 -0.017 0.000 0.275 142 L C -0.856 175.794 176.870 -0.367 0.000 0.987 142 L CA -0.282 54.157 54.840 -0.668 0.000 0.828 142 L CB 1.628 42.916 42.059 -1.284 0.000 1.249 142 L HN 0.579 nan 8.230 nan 0.000 0.409 143 S N 5.618 121.164 115.700 -0.257 0.000 2.508 143 S HA 0.881 5.340 4.470 -0.017 0.000 0.284 143 S C -0.460 174.054 174.600 -0.143 0.000 1.192 143 S CA -0.471 57.626 58.200 -0.172 0.000 1.070 143 S CB 1.077 64.206 63.200 -0.118 0.000 1.004 143 S HN 0.600 nan 8.310 nan 0.000 0.493 144 L N 0.907 122.061 121.223 -0.115 0.000 2.828 144 L HA 0.537 4.867 4.340 -0.017 0.000 0.264 144 L C -0.506 176.354 176.870 -0.016 0.000 1.106 144 L CA -1.054 53.757 54.840 -0.048 0.000 0.955 144 L CB 2.176 44.217 42.059 -0.029 0.000 1.558 144 L HN 0.679 nan 8.230 nan 0.000 0.386 145 T N -3.468 111.110 114.554 0.041 0.000 2.859 145 T HA 0.383 4.722 4.350 -0.017 0.000 0.281 145 T C -2.367 172.410 174.700 0.127 0.000 1.005 145 T CA -1.991 60.146 62.100 0.060 0.000 1.025 145 T CB 1.709 70.611 68.868 0.056 0.000 0.977 145 T HN 0.256 nan 8.240 nan 0.000 0.458 146 P HA -0.134 nan 4.420 nan 0.000 0.224 146 P C 1.257 178.672 177.300 0.191 0.000 1.142 146 P CA 0.901 64.135 63.100 0.224 0.000 0.778 146 P CB 0.037 31.832 31.700 0.159 0.000 0.764 147 E N -0.322 119.956 120.200 0.131 0.000 2.112 147 E HA -0.162 4.178 4.350 -0.017 0.000 0.190 147 E C 1.840 178.511 176.600 0.120 0.000 0.979 147 E CA 0.689 57.147 56.400 0.097 0.000 0.814 147 E CB -0.857 28.883 29.700 0.066 0.000 0.762 147 E HN 0.277 nan 8.360 nan 0.000 0.460 148 Q N 0.041 119.939 119.800 0.163 0.000 2.187 148 Q HA -0.079 4.251 4.340 -0.017 0.000 0.199 148 Q C 1.809 178.026 176.000 0.361 0.000 0.957 148 Q CA 1.027 56.957 55.803 0.211 0.000 0.857 148 Q CB -0.217 28.642 28.738 0.201 0.000 0.929 148 Q HN 0.534 nan 8.270 nan 0.000 0.453 149 W N 1.610 122.990 121.300 0.133 0.000 2.355 149 W HA -0.195 4.454 4.660 -0.018 0.000 0.309 149 W C 1.479 178.111 176.519 0.189 0.000 1.206 149 W CA 0.956 58.392 57.345 0.152 0.000 1.284 149 W CB 0.108 29.585 29.460 0.029 0.000 1.145 149 W HN 0.012 nan 8.180 nan 0.000 0.502 150 R N 0.409 120.841 120.500 -0.113 0.000 2.246 150 R HA -0.075 4.255 4.340 -0.017 0.000 0.199 150 R C 2.603 178.834 176.300 -0.114 0.000 0.984 150 R CA 1.107 57.035 56.100 -0.286 0.000 1.015 150 R CB -0.233 29.928 30.300 -0.232 0.000 0.930 150 R HN 0.184 nan 8.270 nan 0.000 0.475 151 S N 1.814 117.512 115.700 -0.004 0.000 2.354 151 S HA -0.222 4.237 4.470 -0.017 0.000 0.219 151 S C 1.599 176.187 174.600 -0.020 0.000 1.035 151 S CA 0.762 58.965 58.200 0.004 0.000 1.037 151 S CB -0.344 62.883 63.200 0.044 0.000 0.956 151 S HN 0.286 nan 8.310 nan 0.000 0.428 152 R N 1.104 121.597 120.500 -0.012 0.000 2.240 152 R HA 0.447 4.777 4.340 -0.017 0.000 0.123 152 R C 1.769 178.018 176.300 -0.086 0.000 0.659 152 R CA -0.378 55.682 56.100 -0.066 0.000 1.732 152 R CB -0.081 30.141 30.300 -0.131 0.000 0.775 152 R HN 0.429 nan 8.270 nan 0.000 0.653 153 R N -1.007 119.423 120.500 -0.116 0.000 2.880 153 R HA 0.088 4.418 4.340 -0.017 0.000 0.156 153 R C -0.430 175.844 176.300 -0.044 0.000 0.884 153 R CA 0.199 56.248 56.100 -0.084 0.000 1.623 153 R CB 0.779 31.038 30.300 -0.069 0.000 1.687 153 R HN 0.524 nan 8.270 nan 0.000 0.538 154 S N 0.056 115.682 115.700 -0.124 0.000 2.509 154 S HA 0.646 5.106 4.470 -0.017 0.000 0.297 154 S C -1.721 172.756 174.600 -0.205 0.000 1.118 154 S CA -0.340 57.818 58.200 -0.070 0.000 1.074 154 S CB 0.855 64.017 63.200 -0.063 0.000 1.038 154 S HN 0.208 nan 8.310 nan 0.000 0.498 155 Y N 1.562 121.965 120.300 0.172 0.000 2.330 155 Y HA 0.411 4.949 4.550 -0.019 0.000 0.324 155 Y C -0.002 175.991 175.900 0.154 0.000 1.093 155 Y CA -0.564 57.668 58.100 0.219 0.000 1.103 155 Y CB 2.035 40.684 38.460 0.315 0.000 1.183 155 Y HN 0.586 nan 8.280 nan 0.000 0.433 156 S N 1.328 117.188 115.700 0.266 0.000 2.568 156 S HA 0.467 4.927 4.470 -0.017 0.000 0.302 156 S C -1.074 173.448 174.600 -0.129 0.000 1.082 156 S CA -0.638 57.598 58.200 0.061 0.000 1.009 156 S CB 1.821 65.029 63.200 0.013 0.000 1.069 156 S HN 0.734 nan 8.310 nan 0.000 0.500 157 c N 3.650 122.049 118.600 -0.335 0.000 3.075 157 c HA 0.377 4.937 4.570 -0.017 0.000 0.262 157 c C 0.370 174.202 174.090 -0.429 0.000 1.371 157 c CA -0.490 55.427 56.329 -0.687 0.000 1.594 157 c CB -1.630 40.410 42.510 -0.784 0.000 1.849 157 c HN 0.910 nan 8.230 nan 0.000 0.475 158 Q N 2.663 122.277 119.800 -0.309 0.000 2.283 158 Q HA 0.223 4.552 4.340 -0.017 0.000 0.269 158 Q C -0.644 175.227 176.000 -0.215 0.000 1.187 158 Q CA 0.454 56.137 55.803 -0.200 0.000 0.922 158 Q CB 0.548 29.213 28.738 -0.121 0.000 1.323 158 Q HN 0.636 nan 8.270 nan 0.000 0.432 159 V N 6.290 126.083 119.914 -0.201 0.000 2.439 159 V HA 0.358 4.468 4.120 -0.017 0.000 0.282 159 V C 0.127 176.145 176.094 -0.127 0.000 1.039 159 V CA -0.250 61.938 62.300 -0.188 0.000 0.913 159 V CB 1.552 33.244 31.823 -0.218 0.000 0.983 159 V HN 0.855 nan 8.190 nan 0.000 0.460 160 M N 5.416 124.952 119.600 -0.107 0.000 2.190 160 M HA 0.465 4.935 4.480 -0.017 0.000 0.312 160 M C -0.992 175.286 176.300 -0.036 0.000 0.990 160 M CA -0.367 54.895 55.300 -0.062 0.000 0.927 160 M CB 1.478 34.042 32.600 -0.059 0.000 1.571 160 M HN 0.711 nan 8.290 nan 0.000 0.427 161 H N 4.475 123.473 119.070 -0.121 0.000 3.013 161 H HA 0.193 4.782 4.556 0.055 0.000 0.326 161 H C -0.667 174.628 175.328 -0.055 0.000 0.973 161 H CA 0.023 56.004 56.048 -0.112 0.000 1.369 161 H CB 1.122 30.794 29.762 -0.150 0.000 1.598 161 H HN 0.783 nan 8.280 nan 0.000 0.518 162 E N 3.773 123.781 120.200 -0.320 0.000 2.440 162 E HA -0.235 4.105 4.350 -0.017 0.000 0.246 162 E C 1.078 177.648 176.600 -0.050 0.000 1.165 162 E CA 1.401 57.681 56.400 -0.200 0.000 0.726 162 E CB -1.743 27.826 29.700 -0.217 0.000 1.271 162 E HN 1.154 nan 8.360 nan 0.000 0.397 163 G N -1.452 107.324 108.800 -0.041 0.000 2.611 163 G HA2 -0.312 3.637 3.960 -0.017 0.000 0.208 163 G HA3 -0.312 3.637 3.960 -0.017 0.000 0.208 163 G C 0.468 175.368 174.900 -0.001 0.000 1.201 163 G CA 0.104 45.195 45.100 -0.016 0.000 0.739 163 G HN 0.441 nan 8.290 nan 0.000 0.528 164 S N 1.396 117.112 115.700 0.026 0.000 2.558 164 S HA 0.474 4.934 4.470 -0.017 0.000 0.288 164 S C 0.176 174.775 174.600 -0.002 0.000 1.318 164 S CA 1.097 59.310 58.200 0.022 0.000 1.056 164 S CB 1.067 64.295 63.200 0.048 0.000 0.853 164 S HN 0.661 nan 8.310 nan 0.000 0.505 165 T N 2.606 117.148 114.554 -0.020 0.000 3.150 165 T HA 0.275 4.614 4.350 -0.017 0.000 0.383 165 T C -0.268 174.401 174.700 -0.053 0.000 1.313 165 T CA -0.349 61.727 62.100 -0.041 0.000 1.235 165 T CB 0.681 69.526 68.868 -0.038 0.000 1.088 165 T HN 0.422 nan 8.240 nan 0.000 0.556 166 V N 2.712 122.584 119.914 -0.070 0.000 2.881 166 V HA 0.584 4.694 4.120 -0.017 0.000 0.303 166 V C -0.128 175.904 176.094 -0.104 0.000 1.070 166 V CA -0.112 62.138 62.300 -0.083 0.000 1.074 166 V CB 1.510 33.275 31.823 -0.096 0.000 1.012 166 V HN 0.900 nan 8.190 nan 0.000 0.482 167 E N 4.329 124.470 120.200 -0.098 0.000 2.291 167 E HA 0.455 4.795 4.350 -0.017 0.000 0.276 167 E C -1.632 174.907 176.600 -0.101 0.000 0.896 167 E CA -0.835 55.501 56.400 -0.107 0.000 0.774 167 E CB 1.405 31.058 29.700 -0.078 0.000 1.227 167 E HN 0.573 nan 8.360 nan 0.000 0.413 168 K N 2.669 122.992 120.400 -0.128 0.000 2.345 168 K HA 0.504 4.814 4.320 -0.017 0.000 0.255 168 K C -1.131 175.428 176.600 -0.069 0.000 0.934 168 K CA -0.750 55.471 56.287 -0.111 0.000 0.801 168 K CB 2.112 34.516 32.500 -0.160 0.000 1.137 168 K HN 0.554 nan 8.250 nan 0.000 0.424 169 T N 0.958 115.500 114.554 -0.021 0.000 2.861 169 T HA 0.586 4.926 4.350 -0.017 0.000 0.287 169 T C -0.349 174.399 174.700 0.080 0.000 1.003 169 T CA -0.808 61.320 62.100 0.047 0.000 0.977 169 T CB 1.561 70.454 68.868 0.042 0.000 0.996 169 T HN 0.400 nan 8.240 nan 0.000 0.448 170 V N -0.920 119.098 119.914 0.174 0.000 3.049 170 V HA 1.068 5.178 4.120 -0.017 0.000 0.309 170 V C -0.832 175.477 176.094 0.359 0.000 1.148 170 V CA -1.306 61.127 62.300 0.222 0.000 0.990 170 V CB 1.448 33.396 31.823 0.208 0.000 1.039 170 V HN 1.242 nan 8.190 nan 0.000 0.430 171 A N 2.680 125.667 122.820 0.277 0.000 2.539 171 A HA 1.036 5.346 4.320 -0.017 0.000 0.296 171 A C -2.702 174.904 177.584 0.036 0.000 1.073 171 A CA -1.334 50.788 52.037 0.141 0.000 0.700 171 A CB 0.862 19.882 19.000 0.034 0.000 1.296 171 A HN 0.897 nan 8.150 nan 0.000 0.405 172 P HA 0.000 nan 4.420 nan 0.000 0.216 172 P CA 0.000 62.971 63.100 -0.215 0.000 0.800 172 P CB 0.000 31.370 31.700 -0.551 0.000 0.726