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 1rl4_1_A DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK MFDIMYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNXX XXXXXXXXXR IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKMTQV DATA SEQUENCE DKKKVRPKLN ELIRD 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.591 176.600 -0.016 0.000 0.988 66 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 66 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 67 I N 1.936 122.496 120.570 -0.017 0.000 2.412 67 I HA 0.650 4.819 4.170 -0.001 0.000 0.296 67 I C -0.195 175.905 176.117 -0.028 0.000 0.987 67 I CA -0.740 60.543 61.300 -0.028 0.000 1.180 67 I CB 1.570 39.554 38.000 -0.027 0.000 1.340 67 I HN 0.345 nan 8.210 nan 0.000 0.455 68 V N 6.099 125.991 119.914 -0.038 0.000 2.715 68 V HA 0.490 4.610 4.120 -0.001 0.000 0.299 68 V C -0.353 175.718 176.094 -0.038 0.000 1.054 68 V CA -0.143 62.135 62.300 -0.037 0.000 1.077 68 V CB 0.659 32.458 31.823 -0.039 0.000 0.972 68 V HN 0.804 nan 8.190 nan 0.000 0.484 69 K N 4.764 125.135 120.400 -0.049 0.000 2.207 69 K HA 0.313 4.632 4.320 -0.001 0.000 0.255 69 K C -0.681 175.856 176.600 -0.104 0.000 0.941 69 K CA -0.653 55.590 56.287 -0.072 0.000 0.825 69 K CB 1.684 34.153 32.500 -0.053 0.000 1.119 69 K HN 0.896 nan 8.250 nan 0.000 0.430 70 Y N 4.595 124.654 120.300 -0.401 0.000 2.811 70 Y HA -0.030 4.519 4.550 -0.001 0.000 0.334 70 Y C -1.426 174.319 175.900 -0.258 0.000 1.247 70 Y CA -0.603 57.227 58.100 -0.451 0.000 1.526 70 Y CB 0.629 38.415 38.460 -1.124 0.000 1.284 70 Y HN 0.417 nan 8.280 nan 0.000 0.586 71 P HA 0.042 nan 4.420 nan 0.000 0.257 71 P C -0.778 176.329 177.300 -0.323 0.000 1.737 71 P CA -0.170 62.447 63.100 -0.805 0.000 1.130 71 P CB -0.040 31.130 31.700 -0.885 0.000 1.572 72 D N 2.895 123.182 120.400 -0.189 0.000 2.648 72 D HA -0.071 4.568 4.640 -0.001 0.000 0.229 72 D C -0.989 175.269 176.300 -0.071 0.000 1.119 72 D CA -0.705 53.232 54.000 -0.105 0.000 0.850 72 D CB 1.133 41.890 40.800 -0.071 0.000 1.169 72 D HN 0.133 nan 8.370 nan 0.000 0.489 73 P HA -0.105 nan 4.420 nan 0.000 0.229 73 P C 1.707 178.998 177.300 -0.015 0.000 1.160 73 P CA 0.034 63.112 63.100 -0.035 0.000 0.777 73 P CB 0.316 31.993 31.700 -0.038 0.000 0.814 74 I N -0.030 120.529 120.570 -0.018 0.000 2.335 74 I HA -0.212 3.957 4.170 -0.001 0.000 0.251 74 I C 1.779 177.901 176.117 0.008 0.000 1.129 74 I CA 1.285 62.577 61.300 -0.012 0.000 1.402 74 I CB -0.977 37.010 38.000 -0.021 0.000 1.069 74 I HN -0.180 nan 8.210 nan 0.000 0.424 75 L N 0.067 121.308 121.223 0.029 0.000 2.456 75 L HA -0.045 4.295 4.340 -0.001 0.000 0.224 75 L C 2.051 178.973 176.870 0.087 0.000 1.148 75 L CA 1.244 56.136 54.840 0.085 0.000 0.825 75 L CB -1.084 41.058 42.059 0.137 0.000 0.937 75 L HN 0.191 nan 8.230 nan 0.000 0.450 76 R N -1.021 119.508 120.500 0.049 0.000 2.334 76 R HA 0.212 4.552 4.340 -0.001 0.000 0.212 76 R C 0.584 176.891 176.300 0.012 0.000 0.897 76 R CA -0.011 56.112 56.100 0.039 0.000 1.056 76 R CB 0.120 30.441 30.300 0.035 0.000 1.046 76 R HN 0.283 nan 8.270 nan 0.000 0.513 77 R N 0.971 121.474 120.500 0.004 0.000 2.615 77 R HA 0.191 4.530 4.340 -0.001 0.000 0.270 77 R C 0.395 176.684 176.300 -0.019 0.000 1.081 77 R CA -0.379 55.716 56.100 -0.009 0.000 1.154 77 R CB 0.859 31.151 30.300 -0.013 0.000 1.063 77 R HN -0.145 nan 8.270 nan 0.000 0.519 78 R N 1.480 121.965 120.500 -0.025 0.000 2.248 78 R HA 0.074 4.413 4.340 -0.001 0.000 0.337 78 R C -0.629 175.650 176.300 -0.035 0.000 1.085 78 R CA 0.038 56.115 56.100 -0.037 0.000 0.934 78 R CB 0.540 30.821 30.300 -0.031 0.000 1.034 78 R HN 0.536 nan 8.270 nan 0.000 0.465 79 S N 3.094 118.766 115.700 -0.045 0.000 2.563 79 S HA -0.027 4.443 4.470 -0.001 0.000 0.284 79 S C -0.189 174.393 174.600 -0.031 0.000 1.331 79 S CA 0.043 58.219 58.200 -0.040 0.000 1.047 79 S CB 0.642 63.814 63.200 -0.047 0.000 0.859 79 S HN 0.551 nan 8.310 nan 0.000 0.514 80 E N 1.356 121.538 120.200 -0.030 0.000 2.266 80 E HA 0.185 4.535 4.350 -0.001 0.000 0.277 80 E C -0.543 176.042 176.600 -0.025 0.000 1.018 80 E CA -0.623 55.762 56.400 -0.025 0.000 0.840 80 E CB 0.738 30.419 29.700 -0.031 0.000 1.082 80 E HN 0.454 nan 8.360 nan 0.000 0.395 81 E N 0.921 121.113 120.200 -0.013 0.000 2.502 81 E HA -0.023 4.326 4.350 -0.001 0.000 0.261 81 E C -0.807 175.754 176.600 -0.065 0.000 0.974 81 E CA 0.140 56.532 56.400 -0.013 0.000 0.936 81 E CB 0.495 30.196 29.700 0.001 0.000 0.926 81 E HN 0.117 nan 8.360 nan 0.000 0.459 82 V N 3.514 123.359 119.914 -0.114 0.000 2.555 82 V HA 0.058 4.178 4.120 -0.001 0.000 0.286 82 V C 1.335 177.275 176.094 -0.257 0.000 1.044 82 V CA 0.851 62.995 62.300 -0.260 0.000 1.026 82 V CB 1.121 32.664 31.823 -0.467 0.000 0.981 82 V HN 1.014 nan 8.190 nan 0.000 0.480 83 T N 0.165 114.593 114.554 -0.209 0.000 2.978 83 T HA 0.162 4.512 4.350 -0.001 0.000 0.248 83 T C 0.553 175.230 174.700 -0.038 0.000 1.018 83 T CA -0.219 61.842 62.100 -0.065 0.000 1.026 83 T CB 0.162 69.012 68.868 -0.031 0.000 1.032 83 T HN 0.500 nan 8.240 nan 0.000 0.485 84 N N 1.734 120.328 118.700 -0.175 0.000 2.501 84 N HA 0.344 5.083 4.740 -0.001 0.000 0.245 84 N C -1.599 173.792 175.510 -0.198 0.000 0.974 84 N CA -0.424 52.574 53.050 -0.086 0.000 0.941 84 N CB 0.883 39.332 38.487 -0.064 0.000 1.122 84 N HN 0.226 nan 8.380 nan 0.000 0.507 85 F N 1.863 121.794 119.950 -0.032 0.000 2.560 85 F HA 0.146 4.673 4.527 -0.001 0.000 0.338 85 F C 0.914 176.712 175.800 -0.004 0.000 1.201 85 F CA -0.786 57.206 58.000 -0.015 0.000 1.291 85 F CB -0.143 38.844 39.000 -0.022 0.000 1.627 85 F HN 0.395 nan 8.300 nan 0.000 0.588 86 D N -1.980 118.466 120.400 0.076 0.000 2.568 86 D HA 0.148 4.787 4.640 -0.001 0.000 0.219 86 D C 0.811 177.136 176.300 0.041 0.000 1.239 86 D CA -0.294 53.741 54.000 0.058 0.000 1.096 86 D CB 0.231 41.048 40.800 0.029 0.000 1.198 86 D HN -0.046 nan 8.370 nan 0.000 0.620 87 D N -0.979 119.437 120.400 0.026 0.000 2.216 87 D HA -0.031 4.609 4.640 -0.001 0.000 0.208 87 D C 1.487 177.794 176.300 0.011 0.000 0.960 87 D CA 0.565 54.580 54.000 0.024 0.000 0.861 87 D CB -0.208 40.605 40.800 0.021 0.000 0.985 87 D HN 0.301 nan 8.370 nan 0.000 0.493 88 N N 1.079 119.777 118.700 -0.004 0.000 2.036 88 N HA -0.123 4.617 4.740 -0.001 0.000 0.195 88 N C 1.981 177.476 175.510 -0.024 0.000 1.037 88 N CA 0.584 53.624 53.050 -0.016 0.000 0.855 88 N CB -0.039 38.431 38.487 -0.029 0.000 1.033 88 N HN 0.033 nan 8.380 nan 0.000 0.423 89 L N 1.073 122.272 121.223 -0.041 0.000 2.013 89 L HA -0.244 4.096 4.340 -0.001 0.000 0.212 89 L C 1.939 178.804 176.870 -0.007 0.000 1.073 89 L CA 1.715 56.522 54.840 -0.055 0.000 0.753 89 L CB -0.325 41.677 42.059 -0.095 0.000 0.890 89 L HN 0.234 nan 8.230 nan 0.000 0.432 90 K N -0.700 119.714 120.400 0.024 0.000 2.097 90 K HA -0.235 4.085 4.320 -0.001 0.000 0.206 90 K C 2.175 178.805 176.600 0.050 0.000 1.049 90 K CA 1.525 57.844 56.287 0.052 0.000 0.933 90 K CB -0.059 32.476 32.500 0.059 0.000 0.717 90 K HN 0.145 nan 8.250 nan 0.000 0.442 91 R N 0.071 120.589 120.500 0.030 0.000 2.066 91 R HA -0.067 4.273 4.340 -0.001 0.000 0.232 91 R C 2.043 178.356 176.300 0.021 0.000 1.131 91 R CA 1.053 57.171 56.100 0.029 0.000 0.955 91 R CB -0.336 29.974 30.300 0.017 0.000 0.851 91 R HN -0.041 nan 8.270 nan 0.000 0.432 92 V N -0.114 119.799 119.914 -0.002 0.000 2.282 92 V HA -0.278 3.841 4.120 -0.001 0.000 0.249 92 V C 2.190 178.267 176.094 -0.028 0.000 1.057 92 V CA 1.947 64.233 62.300 -0.023 0.000 1.032 92 V CB -0.354 31.441 31.823 -0.046 0.000 0.645 92 V HN 0.199 nan 8.190 nan 0.000 0.447 93 V N -0.245 119.660 119.914 -0.015 0.000 2.343 93 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 93 V C 2.559 178.689 176.094 0.061 0.000 1.051 93 V CA 2.316 64.597 62.300 -0.031 0.000 1.036 93 V CB -0.753 31.083 31.823 0.021 0.000 0.654 93 V HN 0.497 nan 8.190 nan 0.000 0.451 94 R N 0.691 121.275 120.500 0.141 0.000 2.081 94 R HA -0.159 4.181 4.340 -0.001 0.000 0.235 94 R C 2.275 178.671 176.300 0.160 0.000 1.131 94 R CA 1.819 58.048 56.100 0.215 0.000 0.960 94 R CB -0.459 29.931 30.300 0.150 0.000 0.856 94 R HN 0.438 nan 8.270 nan 0.000 0.436 95 K N -0.327 120.118 120.400 0.075 0.000 2.063 95 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 95 K C 2.036 178.643 176.600 0.012 0.000 1.048 95 K CA 2.120 58.434 56.287 0.043 0.000 0.928 95 K CB -0.087 32.420 32.500 0.012 0.000 0.713 95 K HN 0.211 nan 8.250 nan 0.000 0.442 96 M N -0.639 118.927 119.600 -0.057 0.000 2.117 96 M HA -0.163 4.317 4.480 -0.001 0.000 0.262 96 M C 1.873 178.066 176.300 -0.180 0.000 1.065 96 M CA 1.524 56.729 55.300 -0.158 0.000 1.114 96 M CB -0.291 32.144 32.600 -0.274 0.000 1.361 96 M HN 0.071 nan 8.290 nan 0.000 0.408 97 F N 1.131 121.030 119.950 -0.084 0.000 2.102 97 F HA -0.227 4.300 4.527 0.001 0.000 0.298 97 F C 2.228 177.933 175.800 -0.159 0.000 1.105 97 F CA 1.420 59.299 58.000 -0.202 0.000 1.239 97 F CB -0.841 38.143 39.000 -0.027 0.000 0.991 97 F HN 0.173 nan 8.300 nan 0.000 0.474 98 D N 0.310 120.861 120.400 0.252 0.000 2.092 98 D HA -0.199 4.440 4.640 -0.001 0.000 0.193 98 D C 2.496 178.885 176.300 0.149 0.000 0.994 98 D CA 1.592 55.742 54.000 0.251 0.000 0.828 98 D CB -0.633 40.266 40.800 0.166 0.000 0.963 98 D HN 0.237 nan 8.370 nan 0.000 0.450 99 I N 0.625 121.231 120.570 0.061 0.000 2.226 99 I HA -0.245 3.925 4.170 -0.001 0.000 0.245 99 I C 2.610 178.728 176.117 0.001 0.000 1.100 99 I CA 0.734 62.048 61.300 0.024 0.000 1.374 99 I CB -0.186 37.808 38.000 -0.010 0.000 1.057 99 I HN 0.006 nan 8.210 nan 0.000 0.413 100 M N -0.033 119.525 119.600 -0.068 0.000 2.080 100 M HA -0.282 4.198 4.480 -0.001 0.000 0.260 100 M C 2.427 178.693 176.300 -0.056 0.000 1.068 100 M CA 2.148 57.380 55.300 -0.113 0.000 1.109 100 M CB -0.224 32.246 32.600 -0.217 0.000 1.342 100 M HN 0.116 nan 8.290 nan 0.000 0.405 101 Y N 0.410 120.779 120.300 0.115 0.000 2.181 101 Y HA -0.238 4.311 4.550 -0.001 0.000 0.288 101 Y C 2.439 178.374 175.900 0.057 0.000 1.146 101 Y CA 1.927 60.081 58.100 0.089 0.000 1.164 101 Y CB -1.011 37.501 38.460 0.087 0.000 0.982 101 Y HN 0.426 nan 8.280 nan 0.000 0.515 102 E N -0.051 120.267 120.200 0.196 0.000 2.077 102 E HA -0.168 4.181 4.350 -0.001 0.000 0.193 102 E C 1.643 178.291 176.600 0.080 0.000 0.989 102 E CA 1.590 58.060 56.400 0.117 0.000 0.800 102 E CB -0.111 29.642 29.700 0.088 0.000 0.746 102 E HN 0.351 nan 8.360 nan 0.000 0.452 103 S N 0.227 115.963 115.700 0.061 0.000 2.603 103 S HA 0.062 4.532 4.470 -0.001 0.000 0.220 103 S C 0.186 174.811 174.600 0.042 0.000 0.967 103 S CA 0.240 58.464 58.200 0.039 0.000 0.920 103 S CB 0.025 63.235 63.200 0.017 0.000 0.773 103 S HN 0.253 nan 8.310 nan 0.000 0.529 104 K N 1.034 121.476 120.400 0.069 0.000 3.077 104 K HA -0.136 4.183 4.320 -0.001 0.000 0.264 104 K C 0.391 177.017 176.600 0.043 0.000 1.008 104 K CA 0.429 56.759 56.287 0.071 0.000 0.740 104 K CB -1.755 30.777 32.500 0.053 0.000 1.273 104 K HN 0.518 nan 8.250 nan 0.000 0.477 105 G N -0.100 108.718 108.800 0.030 0.000 2.448 105 G HA2 0.425 4.384 3.960 -0.001 0.000 0.285 105 G HA3 0.425 4.384 3.960 -0.001 0.000 0.285 105 G C 0.685 175.595 174.900 0.017 0.000 1.176 105 G CA -0.654 44.447 45.100 0.003 0.000 0.852 105 G HN 0.252 nan 8.290 nan 0.000 0.530 106 I N 0.078 120.645 120.570 -0.005 0.000 3.226 106 I HA 0.299 4.468 4.170 -0.001 0.000 0.277 106 I C 1.117 177.280 176.117 0.077 0.000 1.243 106 I CA 0.807 62.111 61.300 0.007 0.000 1.459 106 I CB 0.113 38.072 38.000 -0.068 0.000 1.093 106 I HN 0.595 nan 8.210 nan 0.000 0.453 107 G N 0.065 108.906 108.800 0.069 0.000 2.559 107 G HA2 0.538 4.498 3.960 -0.001 0.000 0.291 107 G HA3 0.538 4.498 3.960 -0.001 0.000 0.291 107 G C -2.271 172.653 174.900 0.040 0.000 1.424 107 G CA -0.403 44.785 45.100 0.146 0.000 0.786 107 G HN -0.067 nan 8.290 nan 0.000 0.485 108 L N 0.349 121.581 121.223 0.017 0.000 2.556 108 L HA 0.764 5.103 4.340 -0.001 0.000 0.257 108 L C -0.103 176.714 176.870 -0.088 0.000 0.955 108 L CA -0.489 54.310 54.840 -0.069 0.000 0.850 108 L CB 2.167 44.150 42.059 -0.127 0.000 1.398 108 L HN 1.115 nan 8.230 nan 0.000 0.412 109 S N 2.053 117.669 115.700 -0.139 0.000 2.578 109 S HA 0.802 5.271 4.470 -0.001 0.000 0.301 109 S C 0.935 175.446 174.600 -0.149 0.000 1.091 109 S CA -0.093 58.027 58.200 -0.133 0.000 1.032 109 S CB 1.744 64.869 63.200 -0.125 0.000 1.064 109 S HN 1.057 nan 8.310 nan 0.000 0.508 110 A N 2.163 124.915 122.820 -0.114 0.000 1.917 110 A HA 0.068 4.388 4.320 -0.001 0.000 0.219 110 A C -0.535 176.992 177.584 -0.095 0.000 1.182 110 A CA 1.729 53.705 52.037 -0.102 0.000 0.633 110 A CB -2.193 16.757 19.000 -0.082 0.000 0.819 110 A HN 0.732 nan 8.150 nan 0.000 0.448 111 P HA -0.179 nan 4.420 nan 0.000 0.217 111 P C 1.211 178.457 177.300 -0.090 0.000 1.148 111 P CA 1.435 64.493 63.100 -0.070 0.000 0.828 111 P CB -0.173 31.503 31.700 -0.040 0.000 0.783 112 Q N -0.701 119.009 119.800 -0.151 0.000 2.437 112 Q HA -0.030 4.310 4.340 -0.001 0.000 0.210 112 Q C 1.217 177.159 176.000 -0.097 0.000 0.972 112 Q CA 0.952 56.665 55.803 -0.149 0.000 0.903 112 Q CB -0.188 28.410 28.738 -0.234 0.000 0.967 112 Q HN 0.256 nan 8.270 nan 0.000 0.486 113 V N -2.827 117.034 119.914 -0.088 0.000 3.043 113 V HA 0.258 4.378 4.120 -0.001 0.000 0.357 113 V C 0.290 176.352 176.094 -0.054 0.000 1.372 113 V CA -0.188 62.073 62.300 -0.065 0.000 1.214 113 V CB -0.334 31.450 31.823 -0.066 0.000 1.224 113 V HN 0.455 nan 8.190 nan 0.000 0.507 114 N N 0.416 119.084 118.700 -0.053 0.000 2.818 114 N HA -0.156 4.584 4.740 -0.001 0.000 0.250 114 N C -0.440 175.044 175.510 -0.043 0.000 1.108 114 N CA 0.717 53.742 53.050 -0.043 0.000 0.745 114 N CB -0.610 37.855 38.487 -0.036 0.000 1.104 114 N HN 0.687 nan 8.380 nan 0.000 0.557 115 I N 1.116 121.655 120.570 -0.051 0.000 2.411 115 I HA 0.088 4.257 4.170 -0.001 0.000 0.284 115 I C 0.587 176.674 176.117 -0.052 0.000 1.012 115 I CA -0.275 60.995 61.300 -0.051 0.000 1.119 115 I CB 1.729 39.695 38.000 -0.057 0.000 1.261 115 I HN -0.042 nan 8.210 nan 0.000 0.448 116 S N 6.023 121.697 115.700 -0.044 0.000 4.069 116 S HA 0.227 4.697 4.470 -0.001 0.000 0.192 116 S C -0.046 174.527 174.600 -0.045 0.000 1.441 116 S CA -0.258 57.917 58.200 -0.041 0.000 0.994 116 S CB -0.832 62.348 63.200 -0.034 0.000 1.456 116 S HN 0.291 nan 8.310 nan 0.000 0.458 117 K N 1.579 121.948 120.400 -0.051 0.000 2.385 117 K HA 0.366 4.685 4.320 -0.001 0.000 0.248 117 K C -0.297 176.277 176.600 -0.043 0.000 0.955 117 K CA -0.755 55.499 56.287 -0.054 0.000 0.816 117 K CB 1.095 33.552 32.500 -0.072 0.000 1.250 117 K HN 0.249 nan 8.250 nan 0.000 0.434 118 R N 2.308 122.793 120.500 -0.025 0.000 3.268 118 R HA 0.320 4.660 4.340 -0.001 0.000 0.217 118 R C -0.142 176.181 176.300 0.038 0.000 1.568 118 R CA 0.073 56.181 56.100 0.013 0.000 1.322 118 R CB -0.728 29.607 30.300 0.059 0.000 1.280 118 R HN 0.386 nan 8.270 nan 0.000 0.667 119 I N 2.474 123.045 120.570 0.001 0.000 2.569 119 I HA 0.449 4.619 4.170 -0.001 0.000 0.290 119 I C -0.315 175.785 176.117 -0.028 0.000 1.088 119 I CA -0.816 60.484 61.300 -0.000 0.000 1.047 119 I CB 2.229 40.199 38.000 -0.050 0.000 1.237 119 I HN 0.208 nan 8.210 nan 0.000 0.421 120 I N 6.136 126.704 120.570 -0.002 0.000 2.647 120 I HA 0.610 4.780 4.170 -0.001 0.000 0.295 120 I C -0.587 175.509 176.117 -0.034 0.000 1.078 120 I CA -0.917 60.368 61.300 -0.025 0.000 1.048 120 I CB 2.417 40.385 38.000 -0.054 0.000 1.239 120 I HN 0.366 nan 8.210 nan 0.000 0.421 121 V N 2.057 121.903 119.914 -0.114 0.000 3.141 121 V HA 0.854 4.974 4.120 -0.001 0.000 0.312 121 V C -1.731 174.417 176.094 0.090 0.000 1.157 121 V CA -0.398 61.775 62.300 -0.211 0.000 1.041 121 V CB 2.169 33.513 31.823 -0.800 0.000 1.071 121 V HN 0.997 nan 8.190 nan 0.000 0.441 122 W N 0.945 122.347 121.300 0.170 0.000 2.982 122 W HA 0.745 5.403 4.660 -0.003 0.000 0.344 122 W C -1.878 174.823 176.519 0.302 0.000 1.215 122 W CA -0.977 56.489 57.345 0.202 0.000 1.182 122 W CB 0.493 30.089 29.460 0.226 0.000 1.437 122 W HN 0.895 nan 8.180 nan 0.000 0.570 136 I N 1.358 121.466 120.570 -0.769 0.000 2.533 136 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 136 I C -1.306 174.263 176.117 -0.913 0.000 1.056 136 I CA -0.512 60.454 61.300 -0.557 0.000 1.057 136 I CB 1.635 39.545 38.000 -0.151 0.000 1.240 136 I HN 0.300 nan 8.210 nan 0.000 0.423 137 F N 6.503 126.344 119.950 -0.182 0.000 2.539 137 F HA 0.586 5.113 4.527 -0.001 0.000 0.328 137 F C -0.286 175.593 175.800 0.133 0.000 1.148 137 F CA -0.522 57.429 58.000 -0.080 0.000 0.940 137 F CB 1.267 40.126 39.000 -0.235 0.000 1.194 137 F HN 0.127 nan 8.300 nan 0.000 0.438 138 I N 3.309 124.162 120.570 0.472 0.000 2.460 138 I HA 0.344 4.513 4.170 -0.001 0.000 0.298 138 I C -0.250 176.191 176.117 0.540 0.000 0.989 138 I CA -0.828 60.717 61.300 0.408 0.000 1.173 138 I CB 1.213 39.454 38.000 0.401 0.000 1.338 138 I HN 0.530 nan 8.210 nan 0.000 0.456 139 N N 3.123 122.050 118.700 0.380 0.000 2.705 139 N HA -0.133 4.606 4.740 -0.001 0.000 0.255 139 N C -2.435 173.394 175.510 0.532 0.000 1.008 139 N CA 0.291 53.581 53.050 0.399 0.000 0.742 139 N CB -1.432 37.256 38.487 0.334 0.000 0.906 139 N HN 0.373 nan 8.380 nan 0.000 0.541 140 P HA 0.297 nan 4.420 nan 0.000 0.274 140 P C -0.358 177.238 177.300 0.494 0.000 1.237 140 P CA -0.084 63.350 63.100 0.557 0.000 0.793 140 P CB 1.083 33.143 31.700 0.600 0.000 0.977 141 S N 0.462 116.332 115.700 0.283 0.000 2.569 141 S HA 0.593 5.063 4.470 -0.001 0.000 0.280 141 S C -0.273 174.221 174.600 -0.177 0.000 1.111 141 S CA -0.609 57.646 58.200 0.091 0.000 0.887 141 S CB 1.067 64.360 63.200 0.153 0.000 1.095 141 S HN 0.292 nan 8.310 nan 0.000 0.476 142 I N 2.431 122.767 120.570 -0.390 0.000 2.389 142 I HA 0.337 4.507 4.170 -0.001 0.000 0.288 142 I C 0.549 176.604 176.117 -0.104 0.000 0.999 142 I CA -0.562 60.569 61.300 -0.282 0.000 1.129 142 I CB 1.692 39.450 38.000 -0.402 0.000 1.288 142 I HN 0.593 nan 8.210 nan 0.000 0.444 143 V N 0.761 120.638 119.914 -0.061 0.000 3.451 143 V HA 0.500 4.620 4.120 -0.001 0.000 0.288 143 V C 0.288 176.375 176.094 -0.012 0.000 1.502 143 V CA 0.202 62.492 62.300 -0.016 0.000 1.026 143 V CB 0.378 32.198 31.823 -0.005 0.000 0.840 143 V HN 0.701 nan 8.190 nan 0.000 0.437 144 E N 0.810 120.996 120.200 -0.023 0.000 2.439 144 E HA 0.512 4.861 4.350 -0.001 0.000 0.279 144 E C -1.800 174.791 176.600 -0.016 0.000 1.077 144 E CA -0.280 56.112 56.400 -0.013 0.000 0.849 144 E CB 2.536 32.229 29.700 -0.012 0.000 1.408 144 E HN 0.644 nan 8.360 nan 0.000 0.457 145 Q N -1.143 118.653 119.800 -0.007 0.000 2.472 145 Q HA 0.530 4.869 4.340 -0.001 0.000 0.281 145 Q C -0.773 175.227 176.000 -0.000 0.000 0.997 145 Q CA -0.899 54.902 55.803 -0.003 0.000 0.828 145 Q CB 1.192 29.934 28.738 0.007 0.000 1.443 145 Q HN 0.462 nan 8.270 nan 0.000 0.390 146 S N 0.827 116.527 115.700 0.000 0.000 2.569 146 S HA 0.132 4.602 4.470 -0.001 0.000 0.274 146 S C 1.176 175.779 174.600 0.004 0.000 1.353 146 S CA -0.484 57.718 58.200 0.002 0.000 1.023 146 S CB 0.349 63.550 63.200 0.002 0.000 0.876 146 S HN 0.650 nan 8.310 nan 0.000 0.540 147 L N 0.726 121.951 121.223 0.004 0.000 2.093 147 L HA 0.000 4.340 4.340 -0.001 0.000 0.208 147 L C 0.714 177.587 176.870 0.005 0.000 1.085 147 L CA 0.505 55.348 54.840 0.005 0.000 0.755 147 L CB -0.543 41.518 42.059 0.004 0.000 0.904 147 L HN 0.506 nan 8.230 nan 0.000 0.435 148 V N 1.781 121.697 119.914 0.004 0.000 2.485 148 V HA -0.004 4.116 4.120 -0.001 0.000 0.287 148 V C 0.238 176.336 176.094 0.006 0.000 1.022 148 V CA 0.431 62.733 62.300 0.004 0.000 1.067 148 V CB 0.275 32.099 31.823 0.002 0.000 0.967 148 V HN 0.234 nan 8.190 nan 0.000 0.479 149 K N 5.496 125.900 120.400 0.006 0.000 2.340 149 K HA 0.864 5.184 4.320 -0.001 0.000 0.244 149 K C -1.397 175.207 176.600 0.006 0.000 0.973 149 K CA -0.919 55.373 56.287 0.009 0.000 0.828 149 K CB 2.306 34.812 32.500 0.011 0.000 1.226 149 K HN 0.429 nan 8.250 nan 0.000 0.437 150 L N -1.624 119.604 121.223 0.008 0.000 2.469 150 L HA 0.575 4.914 4.340 -0.001 0.000 0.256 150 L C -1.098 175.776 176.870 0.008 0.000 1.006 150 L CA -1.217 53.626 54.840 0.005 0.000 0.832 150 L CB 0.556 42.616 42.059 0.001 0.000 1.421 150 L HN 0.450 nan 8.230 nan 0.000 0.410 151 K N 1.859 122.261 120.400 0.005 0.000 2.201 151 K HA 0.809 5.128 4.320 -0.001 0.000 0.278 151 K C -1.072 175.531 176.600 0.006 0.000 1.027 151 K CA -0.269 56.023 56.287 0.007 0.000 0.909 151 K CB 1.357 33.858 32.500 0.003 0.000 1.062 151 K HN 0.541 nan 8.250 nan 0.000 0.465 152 L N 3.899 125.130 121.223 0.013 0.000 2.381 152 L HA 0.492 4.832 4.340 -0.001 0.000 0.268 152 L C -0.259 176.624 176.870 0.021 0.000 0.997 152 L CA -1.064 53.780 54.840 0.007 0.000 0.818 152 L CB 1.844 43.902 42.059 -0.003 0.000 1.310 152 L HN 0.494 nan 8.230 nan 0.000 0.416 153 I N 2.231 122.810 120.570 0.014 0.000 2.517 153 I HA 0.074 4.244 4.170 -0.001 0.000 0.285 153 I C 0.152 176.284 176.117 0.024 0.000 1.106 153 I CA 0.278 61.596 61.300 0.030 0.000 1.402 153 I CB 0.381 38.392 38.000 0.018 0.000 1.399 153 I HN 0.601 nan 8.210 nan 0.000 0.535 154 E N 4.093 124.339 120.200 0.076 0.000 2.244 154 E HA 0.631 4.980 4.350 -0.001 0.000 0.266 154 E C -0.083 176.485 176.600 -0.053 0.000 0.914 154 E CA -0.747 55.641 56.400 -0.020 0.000 0.794 154 E CB 2.202 31.907 29.700 0.008 0.000 1.210 154 E HN 0.717 nan 8.360 nan 0.000 0.414 155 G N 0.008 108.659 108.800 -0.248 0.000 2.644 155 G HA2 0.540 4.499 3.960 -0.001 0.000 0.307 155 G HA3 0.540 4.499 3.960 -0.001 0.000 0.307 155 G C -1.383 173.160 174.900 -0.596 0.000 1.250 155 G CA -0.441 44.479 45.100 -0.299 0.000 0.996 155 G HN 0.569 nan 8.290 nan 0.000 0.489 156 C N 1.223 120.279 119.300 -0.407 0.000 2.701 156 C HA 0.438 4.898 4.460 -0.001 0.000 0.336 156 C C 1.203 176.243 174.990 0.082 0.000 1.123 156 C CA -0.652 58.255 59.018 -0.185 0.000 1.326 156 C CB 0.672 28.307 27.740 -0.174 0.000 1.833 156 C HN 0.623 nan 8.230 nan 0.000 0.473 157 L N 3.844 125.109 121.223 0.070 0.000 2.261 157 L HA -0.003 4.336 4.340 -0.001 0.000 0.216 157 L C 2.357 179.289 176.870 0.104 0.000 1.114 157 L CA 1.788 56.666 54.840 0.064 0.000 0.777 157 L CB -0.506 41.562 42.059 0.015 0.000 0.910 157 L HN 0.841 nan 8.230 nan 0.000 0.440 158 S N -1.742 114.074 115.700 0.194 0.000 2.593 158 S HA 0.160 4.629 4.470 -0.001 0.000 0.217 158 S C 0.299 174.905 174.600 0.010 0.000 0.966 158 S CA -0.016 58.252 58.200 0.113 0.000 0.914 158 S CB -0.164 63.123 63.200 0.145 0.000 0.776 158 S HN 0.242 nan 8.310 nan 0.000 0.523 159 F N 1.852 121.888 119.950 0.144 0.000 2.660 159 F HA 0.358 4.884 4.527 -0.001 0.000 0.352 159 F C -2.864 173.008 175.800 0.119 0.000 1.257 159 F CA -2.374 55.722 58.000 0.160 0.000 1.200 159 F CB 0.970 40.120 39.000 0.250 0.000 1.473 159 F HN -0.129 nan 8.300 nan 0.000 0.561 160 P HA 0.144 nan 4.420 nan 0.000 0.265 160 P C 0.927 178.317 177.300 0.149 0.000 1.193 160 P CA 0.957 64.140 63.100 0.139 0.000 0.765 160 P CB 0.851 32.605 31.700 0.090 0.000 0.823 161 G N 2.384 111.256 108.800 0.120 0.000 2.184 161 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.264 161 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.264 161 G C 0.065 175.039 174.900 0.122 0.000 0.975 161 G CA -0.213 44.949 45.100 0.103 0.000 0.642 161 G HN 0.500 nan 8.290 nan 0.000 0.536 162 I N 0.841 121.521 120.570 0.182 0.000 2.354 162 I HA 0.565 4.734 4.170 -0.001 0.000 0.292 162 I C 0.081 176.333 176.117 0.226 0.000 0.989 162 I CA -0.498 60.916 61.300 0.190 0.000 1.188 162 I CB 1.603 39.746 38.000 0.239 0.000 1.342 162 I HN 0.110 nan 8.210 nan 0.000 0.457 163 E N 3.521 123.807 120.200 0.144 0.000 2.367 163 E HA 0.820 5.170 4.350 -0.001 0.000 0.273 163 E C -0.689 175.964 176.600 0.089 0.000 0.903 163 E CA -0.921 55.580 56.400 0.169 0.000 0.764 163 E CB 2.828 32.583 29.700 0.092 0.000 1.252 163 E HN 0.744 nan 8.360 nan 0.000 0.446 164 G N 1.216 110.088 108.800 0.118 0.000 2.547 164 G HA2 0.282 4.241 3.960 -0.001 0.000 0.291 164 G HA3 0.282 4.241 3.960 -0.001 0.000 0.291 164 G C -1.466 173.461 174.900 0.044 0.000 1.471 164 G CA -0.946 44.162 45.100 0.012 0.000 0.798 164 G HN 0.249 nan 8.290 nan 0.000 0.504 165 K N -0.252 120.151 120.400 0.005 0.000 2.350 165 K HA 0.523 4.843 4.320 -0.001 0.000 0.279 165 K C -0.437 176.171 176.600 0.012 0.000 1.027 165 K CA -0.205 56.091 56.287 0.014 0.000 0.969 165 K CB 1.595 34.093 32.500 -0.002 0.000 0.954 165 K HN 0.225 nan 8.250 nan 0.000 0.474 166 V N 2.618 122.555 119.914 0.040 0.000 2.577 166 V HA 0.160 4.280 4.120 -0.001 0.000 0.303 166 V C -0.490 175.622 176.094 0.031 0.000 1.042 166 V CA -0.890 61.433 62.300 0.039 0.000 0.872 166 V CB 1.628 33.509 31.823 0.098 0.000 0.998 166 V HN 0.756 nan 8.190 nan 0.000 0.423 167 E N 5.198 125.408 120.200 0.017 0.000 2.194 167 E HA 0.585 4.935 4.350 -0.001 0.000 0.284 167 E C -0.530 176.086 176.600 0.026 0.000 1.035 167 E CA -0.450 55.960 56.400 0.016 0.000 0.836 167 E CB 0.754 30.459 29.700 0.007 0.000 1.070 167 E HN 0.615 nan 8.360 nan 0.000 0.401 168 R N 4.186 124.704 120.500 0.030 0.000 2.774 168 R HA 0.392 4.731 4.340 -0.001 0.000 0.272 168 R C -2.590 173.728 176.300 0.031 0.000 1.000 168 R CA -2.363 53.760 56.100 0.039 0.000 0.906 168 R CB 1.608 31.942 30.300 0.057 0.000 1.227 168 R HN 0.486 nan 8.270 nan 0.000 0.468 169 P HA -0.112 nan 4.420 nan 0.000 0.265 169 P C 0.348 177.661 177.300 0.021 0.000 1.187 169 P CA 0.460 63.574 63.100 0.023 0.000 0.766 169 P CB 0.982 32.696 31.700 0.022 0.000 0.820 170 S N 2.947 118.655 115.700 0.013 0.000 2.368 170 S HA -0.047 4.423 4.470 -0.001 0.000 0.225 170 S C 0.836 175.441 174.600 0.008 0.000 1.030 170 S CA 0.766 58.971 58.200 0.008 0.000 0.999 170 S CB -0.383 62.819 63.200 0.003 0.000 0.844 170 S HN 0.405 nan 8.310 nan 0.000 0.459 171 I N 1.956 122.530 120.570 0.006 0.000 2.545 171 I HA 0.478 4.647 4.170 -0.001 0.000 0.292 171 I C -0.987 175.126 176.117 -0.008 0.000 1.040 171 I CA -1.073 60.227 61.300 -0.001 0.000 1.068 171 I CB 2.265 40.264 38.000 -0.002 0.000 1.251 171 I HN 0.074 nan 8.210 nan 0.000 0.424 172 V N 1.543 121.442 119.914 -0.025 0.000 2.962 172 V HA 0.685 4.804 4.120 -0.001 0.000 0.313 172 V C -0.436 175.608 176.094 -0.083 0.000 1.099 172 V CA -0.636 61.635 62.300 -0.047 0.000 0.971 172 V CB 1.782 33.576 31.823 -0.048 0.000 1.028 172 V HN 0.731 nan 8.190 nan 0.000 0.430 173 S N 3.620 119.272 115.700 -0.079 0.000 2.437 173 S HA 0.838 5.308 4.470 -0.001 0.000 0.305 173 S C -0.513 174.020 174.600 -0.113 0.000 1.109 173 S CA -0.542 57.608 58.200 -0.082 0.000 1.099 173 S CB 0.555 63.727 63.200 -0.046 0.000 1.004 173 S HN 1.315 nan 8.310 nan 0.000 0.475 174 I N 1.777 122.267 120.570 -0.134 0.000 3.145 174 I HA 0.905 5.075 4.170 -0.001 0.000 0.313 174 I C -0.674 175.427 176.117 -0.026 0.000 1.122 174 I CA -0.868 60.347 61.300 -0.142 0.000 0.987 174 I CB 2.306 40.065 38.000 -0.401 0.000 1.236 174 I HN 0.632 nan 8.210 nan 0.000 0.453 175 S N 1.877 117.604 115.700 0.046 0.000 2.595 175 S HA 0.889 5.359 4.470 -0.001 0.000 0.281 175 S C -1.053 173.687 174.600 0.234 0.000 1.117 175 S CA -0.513 57.713 58.200 0.044 0.000 0.873 175 S CB 1.832 64.998 63.200 -0.057 0.000 1.108 175 S HN 1.245 nan 8.310 nan 0.000 0.477 176 Y N -1.828 118.469 120.300 -0.006 0.000 2.779 176 Y HA 0.753 5.302 4.550 -0.002 0.000 0.340 176 Y C -2.427 173.410 175.900 -0.105 0.000 1.252 176 Y CA -1.739 56.441 58.100 0.135 0.000 1.072 176 Y CB 0.326 39.031 38.460 0.407 0.000 1.343 176 Y HN 0.658 nan 8.280 nan 0.000 0.450 177 Y N 1.345 121.881 120.300 0.393 0.000 2.468 177 Y HA 0.463 5.012 4.550 -0.000 0.000 0.342 177 Y C -0.146 176.021 175.900 0.446 0.000 1.021 177 Y CA -0.935 57.322 58.100 0.261 0.000 1.079 177 Y CB 1.378 39.958 38.460 0.200 0.000 1.226 177 Y HN 0.741 nan 8.280 nan 0.000 0.460 178 D N 0.354 121.048 120.400 0.490 0.000 2.478 178 D HA 0.082 4.721 4.640 -0.001 0.000 0.269 178 D C 0.937 177.472 176.300 0.391 0.000 1.232 178 D CA -0.450 53.795 54.000 0.410 0.000 1.059 178 D CB 0.684 41.699 40.800 0.359 0.000 1.104 178 D HN 0.501 nan 8.370 nan 0.000 0.566 179 I N -0.435 120.315 120.570 0.301 0.000 2.567 179 I HA -0.202 3.967 4.170 -0.001 0.000 0.257 179 I C 0.989 177.321 176.117 0.358 0.000 1.184 179 I CA 1.281 62.771 61.300 0.317 0.000 1.451 179 I CB -0.441 37.678 38.000 0.198 0.000 1.089 179 I HN 0.345 nan 8.210 nan 0.000 0.441 180 N N -0.008 118.849 118.700 0.262 0.000 2.336 180 N HA 0.201 4.940 4.740 -0.001 0.000 0.189 180 N C 1.090 176.461 175.510 -0.230 0.000 1.113 180 N CA 0.664 53.797 53.050 0.138 0.000 0.858 180 N CB 0.572 39.216 38.487 0.260 0.000 0.970 180 N HN 0.405 nan 8.380 nan 0.000 0.471 181 G N -0.260 108.287 108.800 -0.422 0.000 2.159 181 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.227 181 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.227 181 G C -0.463 174.127 174.900 -0.517 0.000 0.986 181 G CA -0.452 43.963 45.100 -1.142 0.000 0.651 181 G HN 0.269 nan 8.290 nan 0.000 0.523 182 Y N 0.824 121.034 120.300 -0.150 0.000 2.346 182 Y HA 0.489 5.040 4.550 0.002 0.000 0.330 182 Y C 0.976 176.683 175.900 -0.323 0.000 1.178 182 Y CA 0.153 58.138 58.100 -0.192 0.000 1.331 182 Y CB 0.821 39.152 38.460 -0.215 0.000 1.253 182 Y HN 0.169 nan 8.280 nan 0.000 0.529 183 K N 3.449 123.657 120.400 -0.319 0.000 2.174 183 K HA 0.275 4.595 4.320 -0.001 0.000 0.275 183 K C -1.177 174.920 176.600 -0.838 0.000 1.015 183 K CA -0.466 55.412 56.287 -0.681 0.000 0.933 183 K CB 0.482 32.632 32.500 -0.583 0.000 1.025 183 K HN 0.716 nan 8.250 nan 0.000 0.463 184 H N 3.319 121.997 119.070 -0.653 0.000 2.717 184 H HA 0.348 4.903 4.556 -0.001 0.000 0.366 184 H C -1.096 173.949 175.328 -0.471 0.000 1.132 184 H CA -0.872 54.831 56.048 -0.574 0.000 1.180 184 H CB 1.587 30.865 29.762 -0.807 0.000 1.678 184 H HN 0.293 nan 8.280 nan 0.000 0.537 185 L N 2.428 123.574 121.223 -0.129 0.000 2.322 185 L HA 0.424 4.763 4.340 -0.001 0.000 0.281 185 L C -0.176 176.698 176.870 0.007 0.000 1.014 185 L CA -0.346 54.452 54.840 -0.070 0.000 0.815 185 L CB 1.368 43.386 42.059 -0.069 0.000 1.247 185 L HN 0.538 nan 8.230 nan 0.000 0.421 186 K N 2.553 122.971 120.400 0.031 0.000 2.532 186 K HA 0.689 5.009 4.320 -0.001 0.000 0.265 186 K C -1.462 175.127 176.600 -0.019 0.000 0.948 186 K CA -0.367 55.947 56.287 0.045 0.000 0.842 186 K CB 2.253 34.841 32.500 0.148 0.000 1.392 186 K HN 0.408 nan 8.250 nan 0.000 0.436 187 I N 3.858 124.418 120.570 -0.017 0.000 2.354 187 I HA 0.379 4.548 4.170 -0.001 0.000 0.292 187 I C -0.771 175.327 176.117 -0.032 0.000 0.989 187 I CA -0.678 60.600 61.300 -0.036 0.000 1.188 187 I CB 1.023 39.012 38.000 -0.019 0.000 1.342 187 I HN 0.272 nan 8.210 nan 0.000 0.457 188 L N 7.216 128.404 121.223 -0.059 0.000 2.334 188 L HA 0.619 4.958 4.340 -0.001 0.000 0.273 188 L C -0.256 176.619 176.870 0.008 0.000 1.013 188 L CA -0.771 54.057 54.840 -0.019 0.000 0.816 188 L CB 1.779 43.801 42.059 -0.063 0.000 1.278 188 L HN 0.611 nan 8.230 nan 0.000 0.431 189 K N 0.577 121.004 120.400 0.044 0.000 2.399 189 K HA 0.787 5.107 4.320 -0.001 0.000 0.260 189 K C 0.329 176.944 176.600 0.024 0.000 1.049 189 K CA -0.208 56.096 56.287 0.029 0.000 0.890 189 K CB 1.594 34.108 32.500 0.023 0.000 1.430 189 K HN 0.584 nan 8.250 nan 0.000 0.459 190 G N 1.140 109.937 108.800 -0.005 0.000 2.651 190 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.315 190 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.315 190 G C 0.883 175.733 174.900 -0.083 0.000 1.258 190 G CA 0.781 45.857 45.100 -0.040 0.000 1.002 190 G HN 0.662 nan 8.290 nan 0.000 0.551 191 I N 0.496 120.961 120.570 -0.175 0.000 2.315 191 I HA -0.085 4.085 4.170 -0.001 0.000 0.248 191 I C 2.535 178.443 176.117 -0.348 0.000 1.117 191 I CA 1.582 62.714 61.300 -0.280 0.000 1.404 191 I CB -0.401 37.364 38.000 -0.392 0.000 1.071 191 I HN 0.467 nan 8.210 nan 0.000 0.419 192 H N -0.345 118.576 119.070 -0.248 0.000 2.357 192 H HA -0.125 4.430 4.556 -0.001 0.000 0.301 192 H C 2.576 177.833 175.328 -0.117 0.000 1.082 192 H CA 1.739 57.557 56.048 -0.384 0.000 1.342 192 H CB -0.346 29.293 29.762 -0.204 0.000 1.389 192 H HN 0.270 nan 8.280 nan 0.000 0.511 193 S N 0.440 116.184 115.700 0.074 0.000 2.359 193 S HA -0.202 4.268 4.470 -0.001 0.000 0.224 193 S C 2.354 177.021 174.600 0.111 0.000 1.035 193 S CA 1.506 59.757 58.200 0.085 0.000 1.018 193 S CB 0.071 63.293 63.200 0.038 0.000 0.876 193 S HN 0.212 nan 8.310 nan 0.000 0.448 194 R N 1.007 121.528 120.500 0.034 0.000 2.070 194 R HA 0.125 4.465 4.340 -0.001 0.000 0.233 194 R C 2.210 178.557 176.300 0.079 0.000 1.137 194 R CA 2.024 58.148 56.100 0.040 0.000 0.945 194 R CB -0.985 29.300 30.300 -0.025 0.000 0.845 194 R HN 0.594 nan 8.270 nan 0.000 0.430 195 I N -0.281 120.294 120.570 0.009 0.000 2.163 195 I HA -0.272 3.898 4.170 -0.001 0.000 0.243 195 I C 2.055 178.327 176.117 0.258 0.000 1.085 195 I CA 1.405 62.732 61.300 0.045 0.000 1.347 195 I CB -0.368 37.555 38.000 -0.128 0.000 1.044 195 I HN 0.147 nan 8.210 nan 0.000 0.408 196 F N 1.658 121.740 119.950 0.219 0.000 2.126 196 F HA -0.277 4.249 4.527 -0.001 0.000 0.299 196 F C 2.630 178.545 175.800 0.190 0.000 1.096 196 F CA 1.790 59.948 58.000 0.263 0.000 1.255 196 F CB -0.291 38.818 39.000 0.183 0.000 0.997 196 F HN 0.057 nan 8.300 nan 0.000 0.479 197 Q N -1.308 118.706 119.800 0.356 0.000 2.084 197 Q HA -0.272 4.067 4.340 -0.001 0.000 0.202 197 Q C 2.102 178.227 176.000 0.209 0.000 0.978 197 Q CA 1.901 57.870 55.803 0.276 0.000 0.844 197 Q CB -0.513 28.355 28.738 0.218 0.000 0.898 197 Q HN 0.660 nan 8.270 nan 0.000 0.426 198 H N 0.861 119.981 119.070 0.084 0.000 2.321 198 H HA -0.097 4.459 4.556 -0.001 0.000 0.300 198 H C 1.801 177.148 175.328 0.031 0.000 1.087 198 H CA 1.816 57.878 56.048 0.024 0.000 1.319 198 H CB 0.295 30.052 29.762 -0.007 0.000 1.379 198 H HN 0.206 nan 8.280 nan 0.000 0.501 199 E N -0.277 120.087 120.200 0.274 0.000 2.106 199 E HA -0.179 4.171 4.350 -0.001 0.000 0.192 199 E C 2.039 178.664 176.600 0.042 0.000 0.984 199 E CA 0.850 57.384 56.400 0.223 0.000 0.806 199 E CB -0.328 29.450 29.700 0.130 0.000 0.750 199 E HN 0.489 nan 8.360 nan 0.000 0.458 200 F N 3.152 122.959 119.950 -0.239 0.000 2.095 200 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 200 F C 1.669 177.411 175.800 -0.095 0.000 1.104 200 F CA 1.717 59.572 58.000 -0.243 0.000 1.232 200 F CB -0.152 38.687 39.000 -0.268 0.000 0.987 200 F HN -0.153 nan 8.300 nan 0.000 0.475 201 D N -0.605 119.714 120.400 -0.135 0.000 2.133 201 D HA -0.224 4.416 4.640 -0.001 0.000 0.195 201 D C 2.286 178.433 176.300 -0.255 0.000 0.997 201 D CA 1.593 55.448 54.000 -0.242 0.000 0.840 201 D CB -0.719 39.957 40.800 -0.207 0.000 0.947 201 D HN 0.417 nan 8.370 nan 0.000 0.452 202 H N 0.159 119.119 119.070 -0.184 0.000 2.390 202 H HA -0.083 4.472 4.556 -0.001 0.000 0.298 202 H C 2.241 177.480 175.328 -0.148 0.000 1.106 202 H CA 0.770 56.743 56.048 -0.125 0.000 1.297 202 H CB -0.220 29.497 29.762 -0.076 0.000 1.375 202 H HN 0.237 nan 8.280 nan 0.000 0.509 203 L N 0.252 121.407 121.223 -0.113 0.000 2.291 203 L HA -0.091 4.248 4.340 -0.001 0.000 0.214 203 L C 1.298 178.050 176.870 -0.197 0.000 1.120 203 L CA 0.586 55.330 54.840 -0.161 0.000 0.799 203 L CB -0.165 41.764 42.059 -0.217 0.000 0.925 203 L HN 0.157 nan 8.230 nan 0.000 0.446 204 N N 0.142 118.683 118.700 -0.265 0.000 2.230 204 N HA 0.092 4.831 4.740 -0.001 0.000 0.202 204 N C 1.291 176.736 175.510 -0.108 0.000 1.119 204 N CA 0.878 53.804 53.050 -0.206 0.000 0.851 204 N CB 1.069 39.389 38.487 -0.278 0.000 0.990 204 N HN 0.332 nan 8.380 nan 0.000 0.497 205 G N 0.389 109.147 108.800 -0.070 0.000 2.143 205 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 205 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 205 G C 0.032 174.920 174.900 -0.019 0.000 0.981 205 G CA 0.393 45.483 45.100 -0.018 0.000 0.665 205 G HN 0.298 nan 8.290 nan 0.000 0.528 206 T N 1.050 115.559 114.554 -0.075 0.000 2.795 206 T HA 0.663 5.013 4.350 -0.001 0.000 0.282 206 T C -0.306 174.300 174.700 -0.156 0.000 0.980 206 T CA -0.315 61.732 62.100 -0.089 0.000 1.012 206 T CB 1.751 70.558 68.868 -0.101 0.000 0.936 206 T HN 0.164 nan 8.240 nan 0.000 0.457 207 L N 3.595 124.762 121.223 -0.094 0.000 2.333 207 L HA 0.480 4.820 4.340 -0.001 0.000 0.269 207 L C 0.988 177.782 176.870 -0.127 0.000 1.010 207 L CA -1.060 53.727 54.840 -0.088 0.000 0.818 207 L CB 1.070 43.241 42.059 0.187 0.000 1.306 207 L HN 0.690 nan 8.230 nan 0.000 0.430 208 F N 1.836 121.518 119.950 -0.446 0.000 2.269 208 F HA -0.113 4.414 4.527 -0.000 0.000 0.301 208 F C 1.745 177.356 175.800 -0.315 0.000 1.082 208 F CA 1.357 59.146 58.000 -0.350 0.000 1.360 208 F CB -1.392 37.464 39.000 -0.240 0.000 1.041 208 F HN 0.461 nan 8.300 nan 0.000 0.512 209 I N -0.858 119.104 120.570 -1.013 0.000 2.423 209 I HA -0.213 3.956 4.170 -0.001 0.000 0.254 209 I C 1.444 177.327 176.117 -0.389 0.000 1.151 209 I CA 1.742 62.543 61.300 -0.831 0.000 1.421 209 I CB -0.955 36.552 38.000 -0.822 0.000 1.079 209 I HN -0.050 nan 8.210 nan 0.000 0.431 210 D N 1.895 122.145 120.400 -0.250 0.000 2.263 210 D HA -0.113 4.527 4.640 -0.001 0.000 0.208 210 D C 1.699 177.930 176.300 -0.115 0.000 0.971 210 D CA 1.265 55.186 54.000 -0.131 0.000 0.867 210 D CB -0.106 40.649 40.800 -0.075 0.000 0.929 210 D HN 0.573 nan 8.370 nan 0.000 0.492 211 K N -0.799 119.521 120.400 -0.133 0.000 2.402 211 K HA 0.219 4.538 4.320 -0.001 0.000 0.204 211 K C 0.612 177.157 176.600 -0.092 0.000 1.056 211 K CA -0.331 55.907 56.287 -0.082 0.000 1.069 211 K CB 0.947 33.421 32.500 -0.044 0.000 0.888 211 K HN 0.054 nan 8.250 nan 0.000 0.546 212 M N 2.415 121.919 119.600 -0.161 0.000 2.248 212 M HA -0.016 4.463 4.480 -0.001 0.000 0.337 212 M C 0.485 176.722 176.300 -0.104 0.000 1.121 212 M CA 0.365 55.569 55.300 -0.160 0.000 1.155 212 M CB 0.695 33.130 32.600 -0.274 0.000 1.514 212 M HN 0.161 nan 8.290 nan 0.000 0.452 213 T N 0.654 115.164 114.554 -0.075 0.000 2.939 213 T HA -0.063 4.287 4.350 -0.001 0.000 0.319 213 T C 0.852 175.515 174.700 -0.062 0.000 1.082 213 T CA -0.231 61.837 62.100 -0.054 0.000 1.133 213 T CB 0.796 69.641 68.868 -0.038 0.000 1.019 213 T HN 0.824 nan 8.240 nan 0.000 0.548 214 Q N 1.076 120.848 119.800 -0.047 0.000 2.112 214 Q HA -0.138 4.201 4.340 -0.001 0.000 0.206 214 Q C 2.190 178.164 176.000 -0.043 0.000 0.987 214 Q CA 1.914 57.690 55.803 -0.044 0.000 0.858 214 Q CB -0.332 28.388 28.738 -0.031 0.000 0.905 214 Q HN 0.772 nan 8.270 nan 0.000 0.420 215 V N 1.314 121.206 119.914 -0.036 0.000 2.295 215 V HA -0.255 3.865 4.120 -0.001 0.000 0.246 215 V C 1.751 177.821 176.094 -0.040 0.000 1.049 215 V CA 2.198 64.479 62.300 -0.032 0.000 1.024 215 V CB -0.513 31.296 31.823 -0.024 0.000 0.648 215 V HN 0.323 nan 8.190 nan 0.000 0.447 216 D N -0.708 119.662 120.400 -0.050 0.000 2.183 216 D HA -0.094 4.545 4.640 -0.001 0.000 0.203 216 D C 2.247 178.494 176.300 -0.088 0.000 0.969 216 D CA 0.656 54.619 54.000 -0.062 0.000 0.842 216 D CB -0.198 40.563 40.800 -0.066 0.000 0.957 216 D HN 0.205 nan 8.370 nan 0.000 0.484 217 K N 1.040 121.379 120.400 -0.101 0.000 2.009 217 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 217 K C 1.917 178.472 176.600 -0.075 0.000 1.049 217 K CA 1.047 57.265 56.287 -0.115 0.000 0.929 217 K CB -0.105 32.333 32.500 -0.103 0.000 0.714 217 K HN 0.141 nan 8.250 nan 0.000 0.440 218 K N 0.556 120.925 120.400 -0.052 0.000 2.032 218 K HA -0.150 4.169 4.320 -0.001 0.000 0.209 218 K C 2.103 178.687 176.600 -0.028 0.000 1.048 218 K CA 0.942 57.209 56.287 -0.033 0.000 0.927 218 K CB -0.117 32.368 32.500 -0.025 0.000 0.712 218 K HN -0.032 nan 8.250 nan 0.000 0.441 219 K N 1.147 121.528 120.400 -0.031 0.000 2.152 219 K HA -0.110 4.209 4.320 -0.001 0.000 0.206 219 K C 1.775 178.363 176.600 -0.020 0.000 1.048 219 K CA 0.974 57.248 56.287 -0.022 0.000 0.933 219 K CB -0.160 32.327 32.500 -0.022 0.000 0.721 219 K HN 0.001 nan 8.250 nan 0.000 0.447 220 V N 0.236 120.128 119.914 -0.037 0.000 3.644 220 V HA -0.020 4.100 4.120 -0.001 0.000 0.267 220 V C 2.126 178.210 176.094 -0.017 0.000 1.277 220 V CA 0.384 62.663 62.300 -0.035 0.000 1.096 220 V CB 0.004 31.776 31.823 -0.085 0.000 0.828 220 V HN 0.170 nan 8.190 nan 0.000 0.446 221 R N 2.094 122.583 120.500 -0.018 0.000 2.094 221 R HA -0.130 4.210 4.340 -0.001 0.000 0.239 221 R C -0.424 175.893 176.300 0.029 0.000 1.137 221 R CA 2.626 58.728 56.100 0.004 0.000 0.943 221 R CB -1.784 28.515 30.300 -0.001 0.000 0.850 221 R HN 0.384 nan 8.270 nan 0.000 0.433 222 P HA -0.145 nan 4.420 nan 0.000 0.216 222 P C 0.592 177.920 177.300 0.047 0.000 1.153 222 P CA 1.788 64.907 63.100 0.031 0.000 0.858 222 P CB -0.011 31.703 31.700 0.023 0.000 0.789 223 K N -0.877 119.553 120.400 0.050 0.000 2.103 223 K HA -0.011 4.308 4.320 -0.001 0.000 0.204 223 K C 2.058 178.725 176.600 0.112 0.000 1.052 223 K CA 0.861 57.191 56.287 0.072 0.000 0.945 223 K CB -0.565 31.976 32.500 0.069 0.000 0.722 223 K HN 0.110 nan 8.250 nan 0.000 0.443 224 L N 1.121 122.415 121.223 0.119 0.000 2.046 224 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 224 L C 1.840 178.834 176.870 0.206 0.000 1.077 224 L CA 0.961 55.925 54.840 0.206 0.000 0.747 224 L CB -0.560 41.603 42.059 0.172 0.000 0.896 224 L HN 0.227 nan 8.230 nan 0.000 0.432 225 N N -0.138 118.636 118.700 0.124 0.000 2.104 225 N HA -0.187 4.553 4.740 -0.001 0.000 0.190 225 N C 1.781 177.334 175.510 0.072 0.000 1.024 225 N CA 1.153 54.255 53.050 0.086 0.000 0.853 225 N CB -0.262 38.258 38.487 0.056 0.000 1.008 225 N HN 0.290 nan 8.380 nan 0.000 0.424 226 E N 0.513 120.756 120.200 0.072 0.000 2.077 226 E HA -0.099 4.251 4.350 -0.001 0.000 0.193 226 E C 2.020 178.659 176.600 0.065 0.000 0.989 226 E CA 0.405 56.840 56.400 0.058 0.000 0.800 226 E CB -0.340 29.393 29.700 0.055 0.000 0.746 226 E HN 0.188 nan 8.360 nan 0.000 0.452 227 L N 0.896 122.184 121.223 0.107 0.000 2.046 227 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 227 L C 2.364 179.259 176.870 0.042 0.000 1.077 227 L CA 1.290 56.197 54.840 0.111 0.000 0.747 227 L CB -0.808 41.391 42.059 0.232 0.000 0.896 227 L HN 0.123 nan 8.230 nan 0.000 0.432 228 I N -1.303 119.291 120.570 0.040 0.000 2.226 228 I HA -0.326 3.844 4.170 -0.001 0.000 0.245 228 I C 2.641 178.735 176.117 -0.038 0.000 1.100 228 I CA 1.016 62.283 61.300 -0.055 0.000 1.374 228 I CB -0.296 37.682 38.000 -0.037 0.000 1.057 228 I HN 0.225 nan 8.210 nan 0.000 0.413 229 R N 0.569 121.067 120.500 -0.004 0.000 2.120 229 R HA -0.119 4.220 4.340 -0.001 0.000 0.234 229 R C -0.128 176.166 176.300 -0.010 0.000 1.123 229 R CA 1.226 57.323 56.100 -0.005 0.000 0.975 229 R CB 0.020 30.325 30.300 0.008 0.000 0.866 229 R HN 0.461 nan 8.270 nan 0.000 0.446 230 D N 0.000 120.396 120.400 -0.007 0.000 6.856 230 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 230 D CA 0.000 53.993 54.000 -0.011 0.000 0.868 230 D CB 0.000 40.801 40.800 0.001 0.000 0.688 230 D HN 0.000 nan 8.370 nan 0.000 0.683