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 2itf_1_D DATA FIRST_RESID 62 DATA SEQUENCE SQATSQPINF QVQKDGSSEK SHXDDYXQHP GKVIKQNNKY YFQTVLNNAS DATA SEQUENCE FWKEYKFYNA NNQELATTVV NDNKKADTRT INVAVEPGYK SLTTKVHIVV DATA SEQUENCE PQINYNHRYT THLEFEKAIP TLA 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 62 S HA 0.000 nan 4.470 nan 0.000 0.327 62 S C 0.000 174.583 174.600 -0.029 0.000 1.055 62 S CA 0.000 58.183 58.200 -0.028 0.000 1.107 62 S CB 0.000 63.185 63.200 -0.024 0.000 0.593 63 Q N 1.680 121.461 119.800 -0.031 0.000 2.365 63 Q HA 0.565 4.903 4.340 -0.003 0.000 0.203 63 Q C 0.614 176.589 176.000 -0.042 0.000 0.929 63 Q CA 0.431 56.214 55.803 -0.033 0.000 0.948 63 Q CB 0.532 29.251 28.738 -0.031 0.000 1.043 63 Q HN 0.727 nan 8.270 nan 0.000 0.505 64 A N 0.658 123.452 122.820 -0.043 0.000 2.340 64 A HA 0.454 4.772 4.320 -0.003 0.000 0.268 64 A C -0.088 177.467 177.584 -0.050 0.000 1.100 64 A CA -0.121 51.885 52.037 -0.052 0.000 0.803 64 A CB 0.798 19.770 19.000 -0.046 0.000 1.043 64 A HN 0.032 nan 8.150 nan 0.000 0.488 65 T N 1.657 116.174 114.554 -0.062 0.000 2.823 65 T HA 0.652 5.000 4.350 -0.003 0.000 0.279 65 T C -0.091 174.586 174.700 -0.039 0.000 0.998 65 T CA -0.108 61.964 62.100 -0.047 0.000 0.994 65 T CB 1.146 69.984 68.868 -0.050 0.000 0.960 65 T HN 1.131 nan 8.240 nan 0.000 0.448 66 S N 2.780 118.468 115.700 -0.019 0.000 2.564 66 S HA 0.797 5.265 4.470 -0.003 0.000 0.274 66 S C -1.537 173.068 174.600 0.008 0.000 1.124 66 S CA -0.981 57.216 58.200 -0.005 0.000 0.869 66 S CB 2.176 65.369 63.200 -0.012 0.000 1.105 66 S HN 0.857 nan 8.310 nan 0.000 0.472 67 Q N -0.407 119.408 119.800 0.024 0.000 2.472 67 Q HA 0.632 4.970 4.340 -0.003 0.000 0.281 67 Q C -3.390 172.643 176.000 0.054 0.000 0.997 67 Q CA -2.255 53.569 55.803 0.033 0.000 0.828 67 Q CB 1.229 29.987 28.738 0.033 0.000 1.443 67 Q HN 0.376 nan 8.270 nan 0.000 0.390 68 P HA 0.245 nan 4.420 nan 0.000 0.269 68 P C -1.045 176.333 177.300 0.129 0.000 1.209 68 P CA -0.023 63.137 63.100 0.100 0.000 0.776 68 P CB 0.525 32.279 31.700 0.089 0.000 0.876 69 I N 1.994 122.689 120.570 0.209 0.000 2.534 69 I HA 0.304 4.471 4.170 -0.003 0.000 0.288 69 I C -0.775 175.579 176.117 0.395 0.000 1.077 69 I CA -0.794 60.648 61.300 0.237 0.000 1.051 69 I CB 1.392 39.491 38.000 0.166 0.000 1.234 69 I HN 0.164 nan 8.210 nan 0.000 0.425 70 N N 6.974 125.868 118.700 0.323 0.000 2.513 70 N HA 0.533 5.271 4.740 -0.003 0.000 0.274 70 N C -1.102 174.705 175.510 0.495 0.000 1.189 70 N CA 0.231 53.487 53.050 0.343 0.000 0.975 70 N CB 1.383 39.978 38.487 0.181 0.000 1.157 70 N HN 0.490 nan 8.380 nan 0.000 0.465 71 F N -1.454 118.673 119.950 0.295 0.000 2.713 71 F HA 0.434 4.960 4.527 -0.002 0.000 0.311 71 F C -1.202 174.740 175.800 0.235 0.000 1.141 71 F CA -1.049 57.093 58.000 0.236 0.000 0.939 71 F CB 1.534 40.669 39.000 0.225 0.000 1.325 71 F HN 0.297 nan 8.300 nan 0.000 0.453 72 Q N 2.279 122.203 119.800 0.207 0.000 2.289 72 Q HA 0.639 4.977 4.340 -0.003 0.000 0.270 72 Q C -2.059 174.045 176.000 0.174 0.000 1.038 72 Q CA -0.978 54.883 55.803 0.097 0.000 0.812 72 Q CB 2.947 31.675 28.738 -0.017 0.000 1.300 72 Q HN 0.814 nan 8.270 nan 0.000 0.427 73 V N 3.782 123.831 119.914 0.225 0.000 2.530 73 V HA 0.267 4.385 4.120 -0.003 0.000 0.282 73 V C -0.199 175.864 176.094 -0.051 0.000 1.048 73 V CA -0.084 62.290 62.300 0.123 0.000 0.997 73 V CB 1.258 33.231 31.823 0.250 0.000 0.987 73 V HN 0.787 nan 8.190 nan 0.000 0.477 74 Q N 2.587 122.213 119.800 -0.290 0.000 2.387 74 Q HA 0.452 4.790 4.340 -0.003 0.000 0.273 74 Q C -0.524 175.291 176.000 -0.308 0.000 1.089 74 Q CA -0.948 54.634 55.803 -0.369 0.000 0.824 74 Q CB 2.700 31.107 28.738 -0.552 0.000 1.367 74 Q HN 0.652 nan 8.270 nan 0.000 0.443 75 K N 1.255 121.606 120.400 -0.081 0.000 2.382 75 K HA -0.025 4.293 4.320 -0.003 0.000 0.275 75 K C -0.566 176.139 176.600 0.175 0.000 1.009 75 K CA -0.157 56.145 56.287 0.026 0.000 0.970 75 K CB 0.510 33.024 32.500 0.023 0.000 0.934 75 K HN 0.544 nan 8.250 nan 0.000 0.479 76 D N 2.314 122.814 120.400 0.166 0.000 2.531 76 D HA 0.059 4.697 4.640 -0.003 0.000 0.239 76 D C 0.809 177.173 176.300 0.107 0.000 1.144 76 D CA 2.039 56.144 54.000 0.175 0.000 0.869 76 D CB 0.175 41.036 40.800 0.101 0.000 1.160 76 D HN 0.720 nan 8.370 nan 0.000 0.484 77 G N 2.164 110.995 108.800 0.052 0.000 2.159 77 G HA2 -0.216 3.742 3.960 -0.003 0.000 0.256 77 G HA3 -0.216 3.742 3.960 -0.003 0.000 0.256 77 G C 0.260 175.187 174.900 0.045 0.000 0.977 77 G CA 0.351 45.458 45.100 0.012 0.000 0.652 77 G HN 0.887 nan 8.290 nan 0.000 0.531 78 S N -1.229 114.552 115.700 0.134 0.000 2.556 78 S HA 0.681 5.149 4.470 -0.003 0.000 0.271 78 S C 0.957 175.680 174.600 0.206 0.000 1.135 78 S CA 0.842 59.116 58.200 0.124 0.000 0.858 78 S CB 1.464 64.714 63.200 0.084 0.000 1.114 78 S HN 1.422 nan 8.310 nan 0.000 0.468 79 S N 1.562 117.336 115.700 0.123 0.000 2.575 79 S HA 0.264 4.732 4.470 -0.003 0.000 0.215 79 S C 0.135 174.762 174.600 0.045 0.000 0.966 79 S CA -0.268 58.000 58.200 0.115 0.000 0.911 79 S CB -0.194 63.057 63.200 0.086 0.000 0.780 79 S HN 0.646 nan 8.310 nan 0.000 0.514 80 E N 2.716 122.936 120.200 0.034 0.000 2.383 80 E HA 0.159 4.507 4.350 -0.003 0.000 0.264 80 E C -0.120 176.469 176.600 -0.019 0.000 1.050 80 E CA -0.170 56.232 56.400 0.005 0.000 0.896 80 E CB 0.589 30.293 29.700 0.007 0.000 0.982 80 E HN 0.428 nan 8.360 nan 0.000 0.424 81 K N 1.343 121.725 120.400 -0.030 0.000 2.491 81 K HA -0.038 4.280 4.320 -0.003 0.000 0.279 81 K C 0.234 176.819 176.600 -0.026 0.000 1.026 81 K CA 0.173 56.436 56.287 -0.041 0.000 1.070 81 K CB 0.429 32.896 32.500 -0.054 0.000 0.887 81 K HN 0.351 nan 8.250 nan 0.000 0.481 82 S N 2.574 118.262 115.700 -0.020 0.000 2.585 82 S HA 0.004 4.472 4.470 -0.003 0.000 0.273 82 S C 0.081 174.711 174.600 0.050 0.000 1.339 82 S CA -0.435 57.769 58.200 0.007 0.000 1.028 82 S CB 0.382 63.587 63.200 0.008 0.000 0.906 82 S HN 0.699 nan 8.310 nan 0.000 0.528 86 D N -0.229 120.228 120.400 0.095 0.000 2.350 86 D HA 0.006 4.644 4.640 -0.003 0.000 0.216 86 D C 0.066 176.275 176.300 -0.150 0.000 0.968 86 D CA 0.948 54.888 54.000 -0.101 0.000 0.894 86 D CB 0.123 40.717 40.800 -0.344 0.000 0.909 86 D HN 0.372 nan 8.370 nan 0.000 0.520 90 H N 0.201 119.293 119.070 0.036 0.000 2.690 90 H HA 0.558 5.113 4.556 -0.002 0.000 0.368 90 H C -2.071 173.277 175.328 0.032 0.000 1.150 90 H CA -1.324 54.716 56.048 -0.015 0.000 1.174 90 H CB 0.961 30.600 29.762 -0.205 0.000 1.684 90 H HN 0.388 nan 8.280 nan 0.000 0.538 91 P HA 0.306 nan 4.420 nan 0.000 0.279 91 P C 0.476 177.982 177.300 0.342 0.000 1.282 91 P CA -0.622 62.637 63.100 0.266 0.000 0.788 91 P CB 0.671 32.504 31.700 0.221 0.000 1.139 92 G N -0.514 108.635 108.800 0.582 0.000 2.531 92 G HA2 0.537 4.495 3.960 -0.003 0.000 0.281 92 G HA3 0.537 4.495 3.960 -0.003 0.000 0.281 92 G C -1.001 174.024 174.900 0.208 0.000 1.382 92 G CA -0.512 44.802 45.100 0.357 0.000 1.045 92 G HN 0.665 nan 8.290 nan 0.000 0.533 93 K N -1.658 118.772 120.400 0.051 0.000 2.426 93 K HA 0.553 4.871 4.320 -0.003 0.000 0.251 93 K C -1.613 175.042 176.600 0.092 0.000 0.941 93 K CA -0.724 55.595 56.287 0.053 0.000 0.808 93 K CB 2.546 35.028 32.500 -0.030 0.000 1.265 93 K HN 0.400 nan 8.250 nan 0.000 0.432 94 V N 5.901 125.871 119.914 0.094 0.000 2.459 94 V HA 0.590 4.708 4.120 -0.003 0.000 0.295 94 V C -1.048 175.086 176.094 0.067 0.000 1.029 94 V CA -0.547 61.808 62.300 0.093 0.000 0.874 94 V CB 0.992 32.849 31.823 0.056 0.000 0.985 94 V HN 0.716 nan 8.190 nan 0.000 0.438 95 I N 6.394 127.015 120.570 0.084 0.000 2.509 95 I HA 0.547 4.715 4.170 -0.003 0.000 0.293 95 I C -0.454 175.654 176.117 -0.016 0.000 1.020 95 I CA -0.691 60.638 61.300 0.048 0.000 1.088 95 I CB 2.051 40.095 38.000 0.074 0.000 1.267 95 I HN 0.522 nan 8.210 nan 0.000 0.430 96 K N 6.241 126.545 120.400 -0.159 0.000 2.450 96 K HA 0.461 4.779 4.320 -0.003 0.000 0.257 96 K C -1.293 175.186 176.600 -0.203 0.000 0.953 96 K CA -0.508 55.530 56.287 -0.415 0.000 0.844 96 K CB 1.540 33.611 32.500 -0.715 0.000 1.103 96 K HN 0.650 nan 8.250 nan 0.000 0.429 97 Q N 3.907 123.641 119.800 -0.111 0.000 2.274 97 Q HA 0.173 4.511 4.340 -0.003 0.000 0.268 97 Q C -0.974 175.011 176.000 -0.026 0.000 1.015 97 Q CA -0.417 55.369 55.803 -0.029 0.000 0.775 97 Q CB 1.080 29.848 28.738 0.049 0.000 1.256 97 Q HN 0.762 nan 8.270 nan 0.000 0.442 98 N N 3.332 122.002 118.700 -0.049 0.000 2.725 98 N HA -0.266 4.472 4.740 -0.003 0.000 0.251 98 N C -1.213 174.264 175.510 -0.054 0.000 1.031 98 N CA 1.600 54.629 53.050 -0.036 0.000 0.720 98 N CB -1.561 36.923 38.487 -0.005 0.000 0.930 98 N HN 1.026 nan 8.380 nan 0.000 0.543 99 N N -2.935 115.701 118.700 -0.107 0.000 2.741 99 N HA -0.269 4.469 4.740 -0.003 0.000 0.251 99 N C -0.957 174.486 175.510 -0.111 0.000 1.112 99 N CA 1.442 54.428 53.050 -0.106 0.000 0.750 99 N CB -0.490 37.972 38.487 -0.042 0.000 1.119 99 N HN 0.567 nan 8.380 nan 0.000 0.561 100 K N -0.092 120.195 120.400 -0.188 0.000 2.375 100 K HA 0.551 4.869 4.320 -0.003 0.000 0.249 100 K C -1.259 175.045 176.600 -0.493 0.000 0.942 100 K CA -0.477 55.653 56.287 -0.263 0.000 0.806 100 K CB 1.124 33.468 32.500 -0.261 0.000 1.227 100 K HN 0.034 nan 8.250 nan 0.000 0.430 101 Y N 1.419 121.387 120.300 -0.553 0.000 2.387 101 Y HA 0.473 5.021 4.550 -0.003 0.000 0.336 101 Y C -0.725 174.727 175.900 -0.745 0.000 1.067 101 Y CA -0.356 57.458 58.100 -0.477 0.000 1.114 101 Y CB 1.233 39.500 38.460 -0.323 0.000 1.208 101 Y HN 0.422 nan 8.280 nan 0.000 0.458 102 Y N 1.965 122.302 120.300 0.062 0.000 2.477 102 Y HA 0.387 4.935 4.550 -0.004 0.000 0.347 102 Y C -1.048 174.884 175.900 0.055 0.000 0.981 102 Y CA -1.411 56.703 58.100 0.024 0.000 1.033 102 Y CB 1.557 39.992 38.460 -0.043 0.000 1.245 102 Y HN 0.493 nan 8.280 nan 0.000 0.455 103 F N 3.768 123.742 119.950 0.040 0.000 2.391 103 F HA 0.414 4.938 4.527 -0.004 0.000 0.359 103 F C -0.299 175.458 175.800 -0.072 0.000 1.122 103 F CA -0.736 57.236 58.000 -0.047 0.000 1.120 103 F CB 0.741 39.726 39.000 -0.025 0.000 1.142 103 F HN 0.523 nan 8.300 nan 0.000 0.483 104 Q N 4.906 124.386 119.800 -0.535 0.000 2.290 104 Q HA 0.465 4.803 4.340 -0.003 0.000 0.259 104 Q C -1.059 174.428 176.000 -0.854 0.000 0.941 104 Q CA -0.411 55.055 55.803 -0.562 0.000 0.912 104 Q CB 1.482 30.045 28.738 -0.293 0.000 1.244 104 Q HN 0.826 nan 8.270 nan 0.000 0.441 105 T N 1.956 116.045 114.554 -0.775 0.000 2.900 105 T HA 0.553 4.901 4.350 -0.003 0.000 0.303 105 T C -1.606 172.855 174.700 -0.398 0.000 1.142 105 T CA -0.495 61.204 62.100 -0.667 0.000 1.007 105 T CB 1.484 69.803 68.868 -0.916 0.000 1.156 105 T HN 0.348 nan 8.240 nan 0.000 0.490 106 V N 5.143 124.903 119.914 -0.256 0.000 2.409 106 V HA 0.480 4.598 4.120 -0.003 0.000 0.291 106 V C -0.127 175.839 176.094 -0.214 0.000 1.020 106 V CA -0.832 61.337 62.300 -0.218 0.000 0.848 106 V CB 1.279 33.023 31.823 -0.132 0.000 0.990 106 V HN 0.731 nan 8.190 nan 0.000 0.430 107 L N 4.933 125.937 121.223 -0.364 0.000 2.281 107 L HA 0.452 4.790 4.340 -0.003 0.000 0.285 107 L C 0.273 177.038 176.870 -0.175 0.000 1.074 107 L CA -0.323 54.223 54.840 -0.489 0.000 0.817 107 L CB 0.381 41.693 42.059 -1.245 0.000 1.168 107 L HN 0.563 nan 8.230 nan 0.000 0.434 108 N N 3.171 121.939 118.700 0.114 0.000 2.513 108 N HA 0.123 4.861 4.740 -0.003 0.000 0.274 108 N C 0.244 175.929 175.510 0.291 0.000 1.189 108 N CA -0.254 52.902 53.050 0.176 0.000 0.975 108 N CB 0.555 39.160 38.487 0.198 0.000 1.157 108 N HN 0.508 nan 8.380 nan 0.000 0.465 109 N N -0.137 118.604 118.700 0.069 0.000 2.725 109 N HA -0.225 4.513 4.740 -0.003 0.000 0.251 109 N C 0.533 176.023 175.510 -0.033 0.000 1.031 109 N CA 0.672 53.602 53.050 -0.200 0.000 0.720 109 N CB -0.860 37.345 38.487 -0.471 0.000 0.930 109 N HN 0.688 nan 8.380 nan 0.000 0.543 110 A N 0.477 123.319 122.820 0.037 0.000 1.986 110 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 110 A C 2.209 179.924 177.584 0.217 0.000 1.171 110 A CA 2.198 54.288 52.037 0.089 0.000 0.640 110 A CB -0.518 18.451 19.000 -0.051 0.000 0.811 110 A HN 0.722 nan 8.150 nan 0.000 0.451 111 S N -0.921 114.841 115.700 0.103 0.000 2.447 111 S HA -0.070 4.398 4.470 -0.003 0.000 0.233 111 S C 1.689 176.496 174.600 0.346 0.000 1.006 111 S CA 1.004 59.308 58.200 0.172 0.000 0.957 111 S CB -0.931 62.338 63.200 0.115 0.000 0.773 111 S HN 0.603 nan 8.310 nan 0.000 0.507 112 F N -0.121 119.943 119.950 0.190 0.000 2.407 112 F HA 0.110 4.635 4.527 -0.004 0.000 0.299 112 F C 0.382 176.226 175.800 0.073 0.000 1.097 112 F CA -0.473 57.561 58.000 0.056 0.000 1.422 112 F CB -0.095 38.830 39.000 -0.124 0.000 1.067 112 F HN 0.269 nan 8.300 nan 0.000 0.539 113 W N 2.242 123.672 121.300 0.216 0.000 2.247 113 W HA 0.261 4.919 4.660 -0.003 0.000 0.394 113 W C 1.311 177.939 176.519 0.182 0.000 0.939 113 W CA -0.916 56.554 57.345 0.209 0.000 1.548 113 W CB -0.038 29.570 29.460 0.246 0.000 1.610 113 W HN -0.145 nan 8.180 nan 0.000 0.336 114 K N 1.205 121.738 120.400 0.220 0.000 2.057 114 K HA -0.120 4.198 4.320 -0.003 0.000 0.206 114 K C 0.328 177.002 176.600 0.124 0.000 1.050 114 K CA 1.361 57.694 56.287 0.077 0.000 0.935 114 K CB 0.274 32.641 32.500 -0.221 0.000 0.715 114 K HN 0.406 nan 8.250 nan 0.000 0.439 115 E N -1.157 119.162 120.200 0.198 0.000 2.352 115 E HA 0.193 4.541 4.350 -0.003 0.000 0.280 115 E C -1.908 174.847 176.600 0.259 0.000 0.930 115 E CA -0.980 55.488 56.400 0.113 0.000 0.765 115 E CB 1.387 31.168 29.700 0.135 0.000 1.219 115 E HN 0.135 nan 8.360 nan 0.000 0.434 116 Y N 0.408 120.844 120.300 0.227 0.000 2.479 116 Y HA 0.643 5.191 4.550 -0.003 0.000 0.338 116 Y C -1.186 174.784 175.900 0.118 0.000 1.055 116 Y CA -1.039 57.178 58.100 0.195 0.000 1.023 116 Y CB 1.357 40.002 38.460 0.309 0.000 1.287 116 Y HN 0.200 nan 8.280 nan 0.000 0.447 117 K N 2.977 123.459 120.400 0.137 0.000 2.464 117 K HA 0.636 4.954 4.320 -0.003 0.000 0.253 117 K C -2.025 174.498 176.600 -0.128 0.000 0.933 117 K CA -0.747 55.573 56.287 0.056 0.000 0.801 117 K CB 2.410 34.939 32.500 0.048 0.000 1.271 117 K HN 0.604 nan 8.250 nan 0.000 0.430 118 F N 1.474 121.378 119.950 -0.077 0.000 2.532 118 F HA 0.501 5.026 4.527 -0.004 0.000 0.321 118 F C -0.672 174.941 175.800 -0.311 0.000 1.089 118 F CA -0.558 57.446 58.000 0.008 0.000 0.926 118 F CB 1.309 40.380 39.000 0.118 0.000 1.168 118 F HN 0.353 nan 8.300 nan 0.000 0.459 119 Y N 0.620 121.077 120.300 0.261 0.000 2.524 119 Y HA 0.336 4.884 4.550 -0.004 0.000 0.347 119 Y C -0.144 175.810 175.900 0.091 0.000 1.005 119 Y CA -1.619 56.571 58.100 0.149 0.000 1.025 119 Y CB 1.288 39.795 38.460 0.080 0.000 1.275 119 Y HN 0.602 nan 8.280 nan 0.000 0.460 120 N N 0.430 119.220 118.700 0.150 0.000 2.364 120 N HA 0.346 5.084 4.740 -0.003 0.000 0.264 120 N C 0.751 176.215 175.510 -0.076 0.000 1.263 120 N CA -0.049 52.930 53.050 -0.118 0.000 0.959 120 N CB 0.475 38.700 38.487 -0.437 0.000 1.204 120 N HN 0.733 nan 8.380 nan 0.000 0.550 121 A N -0.700 122.009 122.820 -0.186 0.000 2.172 121 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 121 A C 0.908 178.452 177.584 -0.067 0.000 1.154 121 A CA 0.818 52.793 52.037 -0.103 0.000 0.701 121 A CB -0.787 18.145 19.000 -0.112 0.000 0.789 121 A HN 0.673 nan 8.150 nan 0.000 0.465 122 N N 0.736 119.399 118.700 -0.062 0.000 2.314 122 N HA 0.017 4.755 4.740 -0.003 0.000 0.200 122 N C -0.208 175.311 175.510 0.015 0.000 1.135 122 N CA 0.138 53.177 53.050 -0.018 0.000 0.835 122 N CB -0.074 38.409 38.487 -0.006 0.000 0.989 122 N HN 0.382 nan 8.380 nan 0.000 0.478 123 N N 0.380 119.098 118.700 0.031 0.000 2.741 123 N HA -0.200 4.538 4.740 -0.003 0.000 0.250 123 N C -0.860 174.759 175.510 0.181 0.000 1.115 123 N CA 0.682 53.768 53.050 0.061 0.000 0.724 123 N CB -1.407 37.068 38.487 -0.020 0.000 1.090 123 N HN 0.532 nan 8.380 nan 0.000 0.558 124 Q N 0.628 120.541 119.800 0.189 0.000 2.256 124 Q HA 0.281 4.619 4.340 -0.003 0.000 0.254 124 Q C 0.321 176.468 176.000 0.245 0.000 0.916 124 Q CA -0.338 55.585 55.803 0.200 0.000 0.932 124 Q CB 1.650 30.465 28.738 0.127 0.000 1.207 124 Q HN 0.191 nan 8.270 nan 0.000 0.426 125 E N 2.967 123.281 120.200 0.190 0.000 2.392 125 E HA 0.112 4.460 4.350 -0.003 0.000 0.264 125 E C -1.088 175.499 176.600 -0.022 0.000 1.024 125 E CA -0.134 56.194 56.400 -0.121 0.000 0.903 125 E CB 0.584 30.178 29.700 -0.176 0.000 0.963 125 E HN 0.452 nan 8.360 nan 0.000 0.432 126 L N 3.248 124.452 121.223 -0.032 0.000 2.317 126 L HA 0.470 4.808 4.340 -0.003 0.000 0.281 126 L C 0.077 176.999 176.870 0.087 0.000 1.024 126 L CA -1.060 53.835 54.840 0.092 0.000 0.810 126 L CB 1.670 43.837 42.059 0.180 0.000 1.240 126 L HN 0.614 nan 8.230 nan 0.000 0.427 127 A N 2.001 124.878 122.820 0.095 0.000 2.520 127 A HA 0.433 4.751 4.320 -0.003 0.000 0.245 127 A C 0.368 178.024 177.584 0.120 0.000 1.072 127 A CA 0.044 52.140 52.037 0.098 0.000 0.761 127 A CB -0.089 18.972 19.000 0.101 0.000 1.004 127 A HN 0.723 nan 8.150 nan 0.000 0.499 128 T N -0.029 114.595 114.554 0.118 0.000 2.863 128 T HA 0.742 5.090 4.350 -0.003 0.000 0.285 128 T C -0.311 174.441 174.700 0.087 0.000 1.009 128 T CA -0.524 61.648 62.100 0.119 0.000 0.989 128 T CB 1.627 70.637 68.868 0.237 0.000 1.004 128 T HN 0.504 nan 8.240 nan 0.000 0.455 129 T N 2.150 116.724 114.554 0.033 0.000 2.893 129 T HA 0.509 4.857 4.350 -0.003 0.000 0.293 129 T C -0.322 174.359 174.700 -0.032 0.000 1.027 129 T CA -0.603 61.491 62.100 -0.009 0.000 0.988 129 T CB 1.600 70.427 68.868 -0.069 0.000 1.043 129 T HN 0.686 nan 8.240 nan 0.000 0.461 130 V N 4.093 123.999 119.914 -0.014 0.000 2.455 130 V HA 0.113 4.231 4.120 -0.003 0.000 0.273 130 V C 1.199 177.247 176.094 -0.076 0.000 1.045 130 V CA 0.052 62.332 62.300 -0.032 0.000 0.976 130 V CB 1.016 32.840 31.823 0.003 0.000 0.993 130 V HN 0.846 nan 8.190 nan 0.000 0.475 131 V N 4.014 123.862 119.914 -0.110 0.000 2.500 131 V HA 0.097 4.215 4.120 -0.003 0.000 0.243 131 V C 0.829 176.866 176.094 -0.095 0.000 1.039 131 V CA 1.151 63.378 62.300 -0.122 0.000 1.053 131 V CB -0.194 31.535 31.823 -0.158 0.000 0.695 131 V HN 1.001 nan 8.190 nan 0.000 0.463 132 N N -0.118 118.528 118.700 -0.090 0.000 2.431 132 N HA 0.108 4.846 4.740 -0.003 0.000 0.275 132 N C -2.145 173.325 175.510 -0.067 0.000 1.091 132 N CA -0.495 52.512 53.050 -0.073 0.000 0.922 132 N CB 2.117 40.558 38.487 -0.077 0.000 1.666 132 N HN 0.042 nan 8.380 nan 0.000 0.484 133 D N 1.906 122.278 120.400 -0.047 0.000 2.280 133 D HA 0.161 4.799 4.640 -0.003 0.000 0.236 133 D C -0.775 175.503 176.300 -0.037 0.000 1.082 133 D CA -0.096 53.880 54.000 -0.040 0.000 0.834 133 D CB 1.265 42.053 40.800 -0.020 0.000 1.100 133 D HN 0.416 nan 8.370 nan 0.000 0.486 134 N N 2.303 120.978 118.700 -0.041 0.000 2.564 134 N HA 0.052 4.790 4.740 -0.003 0.000 0.248 134 N C 0.587 176.081 175.510 -0.028 0.000 0.986 134 N CA -0.427 52.602 53.050 -0.035 0.000 0.921 134 N CB 0.876 39.339 38.487 -0.041 0.000 1.136 134 N HN 0.066 nan 8.380 nan 0.000 0.509 135 K N 2.313 122.702 120.400 -0.019 0.000 2.296 135 K HA -0.048 4.270 4.320 -0.003 0.000 0.200 135 K C 1.455 178.047 176.600 -0.013 0.000 1.048 135 K CA 0.523 56.802 56.287 -0.014 0.000 0.966 135 K CB 0.216 32.712 32.500 -0.006 0.000 0.754 135 K HN 0.608 nan 8.250 nan 0.000 0.466 136 K N 0.627 121.019 120.400 -0.014 0.000 2.362 136 K HA -0.007 4.311 4.320 -0.003 0.000 0.200 136 K C 1.464 178.056 176.600 -0.014 0.000 1.046 136 K CA 1.347 57.627 56.287 -0.012 0.000 0.952 136 K CB 0.086 32.580 32.500 -0.011 0.000 0.753 136 K HN 0.006 nan 8.250 nan 0.000 0.466 137 A N 1.219 124.027 122.820 -0.019 0.000 2.358 137 A HA 0.065 4.383 4.320 -0.003 0.000 0.223 137 A C 0.029 177.596 177.584 -0.028 0.000 1.218 137 A CA 0.419 52.443 52.037 -0.022 0.000 0.942 137 A CB 0.140 19.126 19.000 -0.024 0.000 1.005 137 A HN 0.407 nan 8.150 nan 0.000 0.514 138 D N 0.954 121.335 120.400 -0.031 0.000 2.697 138 D HA -0.129 4.509 4.640 -0.003 0.000 0.238 138 D C 0.213 176.484 176.300 -0.049 0.000 1.152 138 D CA 1.321 55.296 54.000 -0.041 0.000 0.666 138 D CB -1.452 39.311 40.800 -0.062 0.000 1.037 138 D HN 0.690 nan 8.370 nan 0.000 0.423 139 T N -1.535 112.988 114.554 -0.051 0.000 2.924 139 T HA 0.740 5.088 4.350 -0.003 0.000 0.291 139 T C -0.104 174.537 174.700 -0.098 0.000 1.045 139 T CA -1.099 60.956 62.100 -0.075 0.000 1.015 139 T CB 2.370 71.197 68.868 -0.069 0.000 1.103 139 T HN 0.373 nan 8.240 nan 0.000 0.496 140 R N 1.010 121.414 120.500 -0.160 0.000 2.502 140 R HA 0.505 4.843 4.340 -0.003 0.000 0.300 140 R C -1.294 174.873 176.300 -0.222 0.000 0.984 140 R CA -0.455 55.544 56.100 -0.168 0.000 0.882 140 R CB 1.713 31.912 30.300 -0.168 0.000 1.180 140 R HN 0.806 nan 8.270 nan 0.000 0.444 141 T N 6.313 120.759 114.554 -0.180 0.000 2.767 141 T HA 0.425 4.773 4.350 -0.003 0.000 0.288 141 T C 0.168 174.739 174.700 -0.215 0.000 0.963 141 T CA -0.479 61.496 62.100 -0.208 0.000 1.019 141 T CB 0.480 69.247 68.868 -0.168 0.000 0.923 141 T HN 0.575 nan 8.240 nan 0.000 0.468 142 I N 0.397 120.799 120.570 -0.280 0.000 2.785 142 I HA 0.700 4.868 4.170 -0.003 0.000 0.302 142 I C -0.886 175.057 176.117 -0.291 0.000 1.069 142 I CA -1.212 59.939 61.300 -0.249 0.000 1.045 142 I CB 2.146 39.992 38.000 -0.256 0.000 1.236 142 I HN 0.208 nan 8.210 nan 0.000 0.429 143 N N 3.301 121.867 118.700 -0.222 0.000 2.400 143 N HA 0.585 5.323 4.740 -0.003 0.000 0.288 143 N C -1.103 174.363 175.510 -0.074 0.000 1.024 143 N CA -0.421 52.516 53.050 -0.189 0.000 0.894 143 N CB 2.433 40.733 38.487 -0.312 0.000 1.173 143 N HN 0.474 nan 8.380 nan 0.000 0.487 144 V N 1.308 121.211 119.914 -0.019 0.000 2.409 144 V HA 0.533 4.651 4.120 -0.003 0.000 0.291 144 V C 0.245 176.450 176.094 0.185 0.000 1.020 144 V CA -1.299 61.009 62.300 0.013 0.000 0.848 144 V CB 1.327 33.030 31.823 -0.199 0.000 0.990 144 V HN 0.771 nan 8.190 nan 0.000 0.430 145 A N 5.324 128.253 122.820 0.182 0.000 2.545 145 A HA 0.527 4.845 4.320 -0.003 0.000 0.253 145 A C 0.114 177.726 177.584 0.047 0.000 1.074 145 A CA 0.332 52.404 52.037 0.058 0.000 0.760 145 A CB -0.068 18.968 19.000 0.059 0.000 1.005 145 A HN 1.468 nan 8.150 nan 0.000 0.506 146 V N 0.251 120.095 119.914 -0.117 0.000 3.156 146 V HA 0.882 5.000 4.120 -0.003 0.000 0.311 146 V C -0.551 175.148 176.094 -0.659 0.000 1.208 146 V CA -0.928 61.180 62.300 -0.320 0.000 1.063 146 V CB 1.750 33.472 31.823 -0.167 0.000 1.098 146 V HN 0.864 nan 8.190 nan 0.000 0.452 147 E N 0.430 119.833 120.200 -1.328 0.000 2.367 147 E HA 0.542 4.890 4.350 -0.003 0.000 0.273 147 E C -2.994 173.075 176.600 -0.884 0.000 0.903 147 E CA -2.295 53.536 56.400 -0.949 0.000 0.764 147 E CB 2.648 31.919 29.700 -0.714 0.000 1.252 147 E HN 0.600 nan 8.360 nan 0.000 0.446 148 P HA -0.018 nan 4.420 nan 0.000 0.264 148 P C 0.568 177.708 177.300 -0.267 0.000 1.183 148 P CA 1.127 63.880 63.100 -0.577 0.000 0.763 148 P CB 0.403 31.753 31.700 -0.583 0.000 0.807 149 G N 1.594 110.313 108.800 -0.135 0.000 2.232 149 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.226 149 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.226 149 G C -0.214 174.793 174.900 0.177 0.000 0.996 149 G CA -0.538 44.574 45.100 0.020 0.000 0.626 149 G HN 0.374 nan 8.290 nan 0.000 0.509 150 Y N 1.403 121.683 120.300 -0.033 0.000 2.620 150 Y HA 0.407 4.955 4.550 -0.003 0.000 0.330 150 Y C 1.682 177.690 175.900 0.181 0.000 1.186 150 Y CA 0.371 58.515 58.100 0.073 0.000 1.467 150 Y CB 0.887 39.412 38.460 0.108 0.000 1.262 150 Y HN 0.223 nan 8.280 nan 0.000 0.550 151 K N 0.845 121.439 120.400 0.323 0.000 2.399 151 K HA 0.161 4.479 4.320 -0.003 0.000 0.196 151 K C -0.066 176.674 176.600 0.233 0.000 1.103 151 K CA 0.442 56.916 56.287 0.312 0.000 0.986 151 K CB 0.588 33.183 32.500 0.158 0.000 0.952 151 K HN 0.611 nan 8.250 nan 0.000 0.541 152 S N -0.240 115.513 115.700 0.089 0.000 2.596 152 S HA 0.563 5.031 4.470 -0.003 0.000 0.270 152 S C -1.186 173.343 174.600 -0.118 0.000 1.155 152 S CA -1.103 57.005 58.200 -0.153 0.000 0.827 152 S CB 1.362 64.537 63.200 -0.041 0.000 1.130 152 S HN -0.006 nan 8.310 nan 0.000 0.467 153 L N 1.291 122.419 121.223 -0.159 0.000 2.362 153 L HA 0.609 4.947 4.340 -0.003 0.000 0.271 153 L C -0.296 176.644 176.870 0.116 0.000 1.002 153 L CA -0.782 54.088 54.840 0.050 0.000 0.818 153 L CB 2.406 44.573 42.059 0.180 0.000 1.298 153 L HN 0.728 nan 8.230 nan 0.000 0.420 154 T N 0.768 115.430 114.554 0.181 0.000 2.845 154 T HA 0.452 4.800 4.350 -0.003 0.000 0.288 154 T C 0.129 174.974 174.700 0.241 0.000 0.980 154 T CA -0.366 61.843 62.100 0.182 0.000 1.071 154 T CB 1.329 70.263 68.868 0.111 0.000 0.941 154 T HN 0.741 nan 8.240 nan 0.000 0.487 155 T N 0.852 115.483 114.554 0.129 0.000 2.887 155 T HA 0.649 4.997 4.350 -0.003 0.000 0.288 155 T C -1.032 173.720 174.700 0.088 0.000 1.021 155 T CA -1.060 61.031 62.100 -0.014 0.000 1.000 155 T CB 1.240 69.966 68.868 -0.236 0.000 1.034 155 T HN 0.436 nan 8.240 nan 0.000 0.467 156 K N 2.283 122.760 120.400 0.128 0.000 2.502 156 K HA 0.633 4.951 4.320 -0.003 0.000 0.254 156 K C -0.732 175.964 176.600 0.161 0.000 0.947 156 K CA -0.923 55.456 56.287 0.154 0.000 0.834 156 K CB 2.171 34.788 32.500 0.194 0.000 1.112 156 K HN 0.709 nan 8.250 nan 0.000 0.427 157 V N -0.953 119.069 119.914 0.180 0.000 2.914 157 V HA 0.495 4.613 4.120 -0.003 0.000 0.314 157 V C -0.841 175.389 176.094 0.226 0.000 1.084 157 V CA -0.826 61.617 62.300 0.237 0.000 0.963 157 V CB 1.884 33.848 31.823 0.236 0.000 1.025 157 V HN 0.912 nan 8.190 nan 0.000 0.432 158 H N 4.090 123.225 119.070 0.109 0.000 2.708 158 H HA 0.624 5.177 4.556 -0.004 0.000 0.320 158 H C -1.622 173.746 175.328 0.066 0.000 0.991 158 H CA -1.034 55.035 56.048 0.035 0.000 1.243 158 H CB 1.526 31.299 29.762 0.018 0.000 1.446 158 H HN 0.608 nan 8.280 nan 0.000 0.502 159 I N 6.650 127.285 120.570 0.109 0.000 2.339 159 I HA 0.203 4.371 4.170 -0.003 0.000 0.290 159 I C -0.353 175.777 176.117 0.021 0.000 0.994 159 I CA -0.780 60.546 61.300 0.043 0.000 1.191 159 I CB 1.330 39.421 38.000 0.152 0.000 1.343 159 I HN 0.337 nan 8.210 nan 0.000 0.458 160 V N 7.117 126.997 119.914 -0.058 0.000 2.525 160 V HA 0.441 4.559 4.120 -0.003 0.000 0.299 160 V C -0.186 175.870 176.094 -0.063 0.000 1.034 160 V CA -0.630 61.632 62.300 -0.063 0.000 0.863 160 V CB 2.482 34.199 31.823 -0.177 0.000 0.999 160 V HN 0.406 nan 8.190 nan 0.000 0.423 161 V N 7.161 127.023 119.914 -0.086 0.000 2.320 161 V HA 0.266 4.384 4.120 -0.003 0.000 0.268 161 V C -1.803 174.231 176.094 -0.100 0.000 1.021 161 V CA -1.233 60.907 62.300 -0.267 0.000 0.813 161 V CB 1.501 32.901 31.823 -0.705 0.000 1.054 161 V HN 0.671 nan 8.190 nan 0.000 0.444 162 P HA -0.136 nan 4.420 nan 0.000 0.218 162 P C 1.444 178.738 177.300 -0.010 0.000 1.148 162 P CA 1.038 64.129 63.100 -0.015 0.000 0.822 162 P CB 0.319 32.021 31.700 0.003 0.000 0.784 163 Q N -0.381 119.412 119.800 -0.011 0.000 2.234 163 Q HA -0.102 4.236 4.340 -0.003 0.000 0.206 163 Q C 1.693 177.690 176.000 -0.004 0.000 0.980 163 Q CA 1.149 56.954 55.803 0.004 0.000 0.869 163 Q CB -0.705 28.047 28.738 0.023 0.000 0.912 163 Q HN 0.451 nan 8.270 nan 0.000 0.436 164 I N -5.187 115.371 120.570 -0.021 0.000 3.817 164 I HA 0.335 4.503 4.170 -0.003 0.000 0.325 164 I C -0.721 175.418 176.117 0.037 0.000 1.550 164 I CA -0.575 60.727 61.300 0.003 0.000 1.100 164 I CB 0.421 38.413 38.000 -0.014 0.000 1.216 164 I HN -0.071 nan 8.210 nan 0.000 0.481 165 N N 1.914 120.627 118.700 0.023 0.000 2.740 165 N HA -0.284 4.454 4.740 -0.003 0.000 0.248 165 N C -0.831 174.700 175.510 0.034 0.000 1.062 165 N CA 0.953 54.011 53.050 0.013 0.000 0.704 165 N CB -1.594 36.896 38.487 0.005 0.000 0.968 165 N HN 0.764 nan 8.380 nan 0.000 0.547 166 Y N 1.200 121.438 120.300 -0.103 0.000 2.331 166 Y HA 0.498 5.046 4.550 -0.004 0.000 0.338 166 Y C -0.227 175.570 175.900 -0.171 0.000 0.976 166 Y CA -0.849 57.194 58.100 -0.095 0.000 1.137 166 Y CB 0.955 39.370 38.460 -0.075 0.000 1.172 166 Y HN 0.107 nan 8.280 nan 0.000 0.478 167 N N 5.497 123.821 118.700 -0.626 0.000 2.629 167 N HA 0.217 4.955 4.740 -0.003 0.000 0.277 167 N C -2.134 172.882 175.510 -0.823 0.000 1.188 167 N CA -0.345 52.430 53.050 -0.457 0.000 0.835 167 N CB 0.531 38.866 38.487 -0.254 0.000 1.420 167 N HN 0.811 nan 8.380 nan 0.000 0.542 168 H N 1.534 120.387 119.070 -0.362 0.000 2.961 168 H HA 0.463 5.018 4.556 -0.002 0.000 0.371 168 H C -0.394 174.647 175.328 -0.479 0.000 1.190 168 H CA -0.430 55.277 56.048 -0.568 0.000 1.138 168 H CB 2.105 31.303 29.762 -0.938 0.000 1.816 168 H HN 0.329 nan 8.280 nan 0.000 0.551 169 R N 1.488 121.680 120.500 -0.513 0.000 2.562 169 R HA 0.502 4.840 4.340 -0.003 0.000 0.298 169 R C -1.212 174.763 176.300 -0.541 0.000 0.961 169 R CA -0.646 55.217 56.100 -0.394 0.000 0.881 169 R CB 1.516 31.640 30.300 -0.293 0.000 1.159 169 R HN 0.410 nan 8.270 nan 0.000 0.450 170 Y N -0.615 119.702 120.300 0.027 0.000 2.581 170 Y HA 0.388 4.936 4.550 -0.002 0.000 0.345 170 Y C 0.023 175.935 175.900 0.021 0.000 1.036 170 Y CA -0.854 57.254 58.100 0.013 0.000 1.042 170 Y CB 2.533 40.999 38.460 0.010 0.000 1.289 170 Y HN 0.390 nan 8.280 nan 0.000 0.471 171 T N 1.546 116.225 114.554 0.208 0.000 2.823 171 T HA 0.668 5.016 4.350 -0.003 0.000 0.279 171 T C -0.348 174.433 174.700 0.135 0.000 0.998 171 T CA -0.753 61.424 62.100 0.129 0.000 0.994 171 T CB 1.241 70.148 68.868 0.065 0.000 0.960 171 T HN 0.747 nan 8.240 nan 0.000 0.448 172 T N -0.446 114.184 114.554 0.125 0.000 2.838 172 T HA 0.689 5.037 4.350 -0.003 0.000 0.292 172 T C -1.214 173.592 174.700 0.176 0.000 1.113 172 T CA -1.110 61.066 62.100 0.127 0.000 1.008 172 T CB 1.312 70.225 68.868 0.075 0.000 1.259 172 T HN 0.844 nan 8.240 nan 0.000 0.520 173 H N -0.322 118.775 119.070 0.044 0.000 2.609 173 H HA 0.722 5.276 4.556 -0.004 0.000 0.344 173 H C -1.037 174.307 175.328 0.026 0.000 1.040 173 H CA -1.173 54.889 56.048 0.025 0.000 1.216 173 H CB 1.123 30.885 29.762 0.001 0.000 1.529 173 H HN 0.712 nan 8.280 nan 0.000 0.519 174 L N 3.458 124.685 121.223 0.007 0.000 2.257 174 L HA 0.318 4.656 4.340 -0.003 0.000 0.290 174 L C -0.691 176.021 176.870 -0.263 0.000 1.044 174 L CA -0.585 54.206 54.840 -0.080 0.000 0.810 174 L CB 0.637 42.660 42.059 -0.059 0.000 1.193 174 L HN 0.719 nan 8.230 nan 0.000 0.425 175 E N 5.513 125.623 120.200 -0.151 0.000 2.109 175 E HA 0.235 4.583 4.350 -0.003 0.000 0.278 175 E C -0.914 175.629 176.600 -0.095 0.000 0.954 175 E CA -0.454 55.870 56.400 -0.127 0.000 0.779 175 E CB 1.181 30.896 29.700 0.025 0.000 1.093 175 E HN 0.329 nan 8.360 nan 0.000 0.401 176 F N 1.385 121.373 119.950 0.064 0.000 2.471 176 F HA 0.028 4.553 4.527 -0.003 0.000 0.353 176 F C 2.044 177.895 175.800 0.086 0.000 1.113 176 F CA -0.268 57.770 58.000 0.063 0.000 1.262 176 F CB 0.499 39.489 39.000 -0.017 0.000 1.146 176 F HN 0.534 nan 8.300 nan 0.000 0.578 177 E N 1.848 122.234 120.200 0.310 0.000 2.153 177 E HA -0.158 4.190 4.350 -0.003 0.000 0.194 177 E C 0.013 176.705 176.600 0.154 0.000 0.988 177 E CA 1.070 57.584 56.400 0.188 0.000 0.811 177 E CB 0.228 30.026 29.700 0.163 0.000 0.746 177 E HN 0.673 nan 8.360 nan 0.000 0.466 178 K N -1.275 119.225 120.400 0.166 0.000 2.509 178 K HA 0.625 4.943 4.320 -0.003 0.000 0.266 178 K C -0.977 175.692 176.600 0.116 0.000 0.987 178 K CA -0.627 55.729 56.287 0.116 0.000 0.868 178 K CB 1.386 33.928 32.500 0.070 0.000 1.421 178 K HN -0.035 nan 8.250 nan 0.000 0.444 179 A N 1.820 124.691 122.820 0.085 0.000 2.555 179 A HA 0.160 4.478 4.320 -0.003 0.000 0.233 179 A C 0.496 178.047 177.584 -0.055 0.000 1.060 179 A CA -0.354 51.720 52.037 0.062 0.000 0.759 179 A CB -0.309 18.719 19.000 0.047 0.000 0.995 179 A HN 0.583 nan 8.150 nan 0.000 0.506 180 I N 3.416 123.892 120.570 -0.155 0.000 2.741 180 I HA 0.046 4.214 4.170 -0.003 0.000 0.288 180 I C -1.714 174.282 176.117 -0.201 0.000 1.192 180 I CA -0.924 60.210 61.300 -0.277 0.000 1.426 180 I CB -0.329 37.443 38.000 -0.379 0.000 1.367 180 I HN 0.447 nan 8.210 nan 0.000 0.563 181 P HA 0.248 nan 4.420 nan 0.000 0.280 181 P C -0.527 176.714 177.300 -0.099 0.000 1.272 181 P CA -0.531 62.518 63.100 -0.085 0.000 0.819 181 P CB 0.564 32.252 31.700 -0.019 0.000 1.122 182 T N 1.193 115.714 114.554 -0.055 0.000 2.901 182 T HA 0.386 4.734 4.350 -0.003 0.000 0.301 182 T C 0.276 175.061 174.700 0.141 0.000 1.012 182 T CA 0.130 62.256 62.100 0.044 0.000 1.135 182 T CB -0.231 68.648 68.868 0.019 0.000 0.936 182 T HN 0.176 nan 8.240 nan 0.000 0.539 183 L N 1.700 123.077 121.223 0.257 0.000 2.309 183 L HA 0.744 5.082 4.340 -0.003 0.000 0.261 183 L C 0.643 177.542 176.870 0.049 0.000 1.021 183 L CA -1.274 53.637 54.840 0.118 0.000 0.823 183 L CB 1.397 43.506 42.059 0.083 0.000 1.366 183 L HN 0.924 nan 8.230 nan 0.000 0.423 184 A N 0.000 122.826 122.820 0.010 0.000 2.254 184 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 184 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 184 A CB 0.000 18.974 19.000 -0.044 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486