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_B 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 ELIRDYK 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 0.000 176.596 176.600 -0.006 0.000 0.988 66 K CA 0.000 56.293 56.287 0.011 0.000 0.838 66 K CB 0.000 32.512 32.500 0.021 0.000 1.064 67 I N 2.617 123.184 120.570 -0.005 0.000 2.353 67 I HA 0.496 4.666 4.170 0.000 0.000 0.293 67 I C 0.405 176.495 176.117 -0.044 0.000 0.992 67 I CA -1.052 60.228 61.300 -0.033 0.000 1.268 67 I CB 1.683 39.661 38.000 -0.037 0.000 1.387 67 I HN 0.168 nan 8.210 nan 0.000 0.478 68 V N 5.940 125.812 119.914 -0.069 0.000 2.715 68 V HA 0.376 4.496 4.120 0.000 0.000 0.299 68 V C -0.041 175.968 176.094 -0.143 0.000 1.054 68 V CA -0.107 62.140 62.300 -0.089 0.000 1.077 68 V CB 0.860 32.635 31.823 -0.079 0.000 0.972 68 V HN 0.851 nan 8.190 nan 0.000 0.484 69 K N 4.374 124.644 120.400 -0.217 0.000 2.259 69 K HA 0.316 4.636 4.320 0.000 0.000 0.249 69 K C -0.742 175.657 176.600 -0.335 0.000 0.942 69 K CA -0.745 55.326 56.287 -0.359 0.000 0.816 69 K CB 1.841 33.912 32.500 -0.715 0.000 1.155 69 K HN 0.868 nan 8.250 nan 0.000 0.428 70 Y N 4.073 124.009 120.300 -0.607 0.000 2.903 70 Y HA -0.077 4.473 4.550 0.000 0.000 0.338 70 Y C -1.418 174.256 175.900 -0.378 0.000 1.265 70 Y CA -0.331 57.421 58.100 -0.580 0.000 1.532 70 Y CB 0.532 38.312 38.460 -1.132 0.000 1.293 70 Y HN 0.396 nan 8.280 nan 0.000 0.609 71 P HA 0.050 nan 4.420 nan 0.000 0.257 71 P C -0.835 176.222 177.300 -0.404 0.000 1.737 71 P CA -0.193 62.339 63.100 -0.947 0.000 1.130 71 P CB -0.035 31.038 31.700 -1.044 0.000 1.572 72 D N 2.510 122.752 120.400 -0.263 0.000 2.586 72 D HA -0.059 4.581 4.640 0.000 0.000 0.234 72 D C -1.340 174.893 176.300 -0.111 0.000 1.132 72 D CA -0.857 53.050 54.000 -0.154 0.000 0.860 72 D CB 1.041 41.768 40.800 -0.122 0.000 1.159 72 D HN 0.092 nan 8.370 nan 0.000 0.490 73 P HA -0.007 nan 4.420 nan 0.000 0.233 73 P C 1.496 178.776 177.300 -0.033 0.000 1.167 73 P CA -0.031 63.036 63.100 -0.054 0.000 0.770 73 P CB 0.183 31.853 31.700 -0.051 0.000 0.837 74 I N -0.612 119.935 120.570 -0.038 0.000 2.335 74 I HA -0.209 3.961 4.170 0.000 0.000 0.251 74 I C 1.553 177.661 176.117 -0.014 0.000 1.129 74 I CA 1.430 62.712 61.300 -0.030 0.000 1.402 74 I CB -0.648 37.329 38.000 -0.039 0.000 1.069 74 I HN -0.171 nan 8.210 nan 0.000 0.424 75 L N 0.227 121.449 121.223 -0.001 0.000 2.456 75 L HA -0.066 4.274 4.340 0.000 0.000 0.224 75 L C 1.976 178.885 176.870 0.065 0.000 1.148 75 L CA 1.324 56.196 54.840 0.052 0.000 0.825 75 L CB -1.075 41.036 42.059 0.087 0.000 0.937 75 L HN 0.203 nan 8.230 nan 0.000 0.450 76 R N -1.097 119.422 120.500 0.032 0.000 2.362 76 R HA 0.221 4.561 4.340 0.000 0.000 0.227 76 R C 0.524 176.825 176.300 0.002 0.000 0.905 76 R CA 0.001 56.116 56.100 0.026 0.000 1.067 76 R CB 0.081 30.395 30.300 0.024 0.000 1.078 76 R HN 0.270 nan 8.270 nan 0.000 0.516 77 R N 0.924 121.420 120.500 -0.007 0.000 2.560 77 R HA 0.238 4.578 4.340 0.000 0.000 0.270 77 R C 0.291 176.575 176.300 -0.028 0.000 1.074 77 R CA -0.527 55.562 56.100 -0.018 0.000 1.140 77 R CB 1.105 31.392 30.300 -0.021 0.000 1.073 77 R HN -0.148 nan 8.270 nan 0.000 0.527 78 R N 1.432 121.913 120.500 -0.032 0.000 2.210 78 R HA 0.102 4.443 4.340 0.000 0.000 0.338 78 R C -0.628 175.646 176.300 -0.043 0.000 1.062 78 R CA -0.005 56.068 56.100 -0.046 0.000 0.902 78 R CB 0.626 30.902 30.300 -0.040 0.000 1.050 78 R HN 0.550 nan 8.270 nan 0.000 0.461 79 S N 2.953 118.621 115.700 -0.053 0.000 2.566 79 S HA -0.021 4.449 4.470 0.000 0.000 0.280 79 S C -0.117 174.460 174.600 -0.038 0.000 1.343 79 S CA 0.018 58.190 58.200 -0.047 0.000 1.036 79 S CB 0.702 63.869 63.200 -0.054 0.000 0.866 79 S HN 0.555 nan 8.310 nan 0.000 0.526 80 E N 1.058 121.237 120.200 -0.036 0.000 2.231 80 E HA 0.194 4.544 4.350 0.000 0.000 0.277 80 E C -0.593 175.989 176.600 -0.029 0.000 0.999 80 E CA -0.626 55.756 56.400 -0.030 0.000 0.827 80 E CB 0.808 30.486 29.700 -0.035 0.000 1.101 80 E HN 0.452 nan 8.360 nan 0.000 0.393 81 E N 0.843 121.033 120.200 -0.017 0.000 2.481 81 E HA -0.011 4.339 4.350 0.000 0.000 0.263 81 E C -0.798 175.763 176.600 -0.066 0.000 0.992 81 E CA 0.117 56.507 56.400 -0.017 0.000 0.938 81 E CB 0.535 30.234 29.700 -0.003 0.000 0.933 81 E HN 0.112 nan 8.360 nan 0.000 0.453 82 V N 3.243 123.091 119.914 -0.111 0.000 2.614 82 V HA 0.078 4.198 4.120 0.000 0.000 0.291 82 V C 1.304 177.251 176.094 -0.246 0.000 1.049 82 V CA 0.751 62.904 62.300 -0.245 0.000 1.038 82 V CB 1.173 32.737 31.823 -0.431 0.000 0.980 82 V HN 1.014 nan 8.190 nan 0.000 0.481 83 T N -0.038 114.392 114.554 -0.208 0.000 2.978 83 T HA 0.170 4.520 4.350 0.000 0.000 0.248 83 T C 0.573 175.241 174.700 -0.053 0.000 1.018 83 T CA -0.175 61.880 62.100 -0.076 0.000 1.026 83 T CB 0.173 69.018 68.868 -0.039 0.000 1.032 83 T HN 0.484 nan 8.240 nan 0.000 0.485 84 N N 1.506 120.096 118.700 -0.183 0.000 2.501 84 N HA 0.349 5.089 4.740 0.000 0.000 0.245 84 N C -1.579 173.809 175.510 -0.204 0.000 0.974 84 N CA -0.363 52.630 53.050 -0.094 0.000 0.941 84 N CB 0.969 39.415 38.487 -0.068 0.000 1.122 84 N HN 0.279 nan 8.380 nan 0.000 0.507 85 F N 1.864 121.797 119.950 -0.028 0.000 2.560 85 F HA 0.120 4.647 4.527 0.000 0.000 0.338 85 F C 0.896 176.695 175.800 -0.001 0.000 1.201 85 F CA -0.665 57.329 58.000 -0.010 0.000 1.291 85 F CB 0.010 38.999 39.000 -0.017 0.000 1.627 85 F HN 0.416 nan 8.300 nan 0.000 0.588 86 D N -2.066 118.378 120.400 0.074 0.000 2.568 86 D HA 0.154 4.795 4.640 0.000 0.000 0.219 86 D C 0.778 177.103 176.300 0.043 0.000 1.239 86 D CA -0.289 53.746 54.000 0.058 0.000 1.096 86 D CB 0.189 41.006 40.800 0.029 0.000 1.198 86 D HN -0.149 nan 8.370 nan 0.000 0.620 87 D N -1.366 119.050 120.400 0.027 0.000 2.201 87 D HA -0.010 4.630 4.640 0.000 0.000 0.209 87 D C 1.520 177.828 176.300 0.013 0.000 0.961 87 D CA 0.580 54.595 54.000 0.025 0.000 0.861 87 D CB -0.351 40.463 40.800 0.022 0.000 0.997 87 D HN 0.200 nan 8.370 nan 0.000 0.486 88 N N 1.055 119.754 118.700 -0.002 0.000 2.021 88 N HA -0.147 4.593 4.740 0.000 0.000 0.198 88 N C 1.863 177.360 175.510 -0.022 0.000 1.041 88 N CA 0.634 53.675 53.050 -0.015 0.000 0.862 88 N CB -0.437 38.032 38.487 -0.031 0.000 1.048 88 N HN 0.098 nan 8.380 nan 0.000 0.427 89 L N 0.691 121.890 121.223 -0.039 0.000 2.013 89 L HA -0.256 4.084 4.340 0.000 0.000 0.212 89 L C 1.927 178.794 176.870 -0.005 0.000 1.073 89 L CA 1.722 56.530 54.840 -0.053 0.000 0.753 89 L CB -0.305 41.700 42.059 -0.091 0.000 0.890 89 L HN 0.248 nan 8.230 nan 0.000 0.432 90 K N -0.832 119.583 120.400 0.026 0.000 2.097 90 K HA -0.227 4.093 4.320 0.000 0.000 0.206 90 K C 2.150 178.782 176.600 0.053 0.000 1.049 90 K CA 1.377 57.697 56.287 0.055 0.000 0.933 90 K CB -0.039 32.498 32.500 0.062 0.000 0.717 90 K HN 0.092 nan 8.250 nan 0.000 0.442 91 R N 0.116 120.635 120.500 0.033 0.000 2.062 91 R HA -0.043 4.297 4.340 0.000 0.000 0.229 91 R C 1.977 178.291 176.300 0.023 0.000 1.128 91 R CA 0.969 57.088 56.100 0.032 0.000 0.960 91 R CB -0.439 29.873 30.300 0.019 0.000 0.855 91 R HN -0.044 nan 8.270 nan 0.000 0.432 92 V N -0.215 119.699 119.914 -0.000 0.000 2.282 92 V HA -0.276 3.844 4.120 0.000 0.000 0.249 92 V C 2.184 178.262 176.094 -0.027 0.000 1.057 92 V CA 1.998 64.284 62.300 -0.022 0.000 1.032 92 V CB -0.450 31.346 31.823 -0.045 0.000 0.645 92 V HN 0.165 nan 8.190 nan 0.000 0.447 93 V N -0.047 119.860 119.914 -0.011 0.000 2.427 93 V HA -0.244 3.876 4.120 0.000 0.000 0.248 93 V C 2.566 178.706 176.094 0.076 0.000 1.051 93 V CA 2.272 64.558 62.300 -0.024 0.000 1.048 93 V CB -0.786 31.059 31.823 0.037 0.000 0.666 93 V HN 0.537 nan 8.190 nan 0.000 0.456 94 R N 0.713 121.302 120.500 0.149 0.000 2.081 94 R HA -0.148 4.192 4.340 0.000 0.000 0.235 94 R C 2.310 178.704 176.300 0.157 0.000 1.131 94 R CA 1.736 57.963 56.100 0.212 0.000 0.960 94 R CB -0.454 29.930 30.300 0.140 0.000 0.856 94 R HN 0.349 nan 8.270 nan 0.000 0.436 95 K N -0.050 120.394 120.400 0.073 0.000 2.032 95 K HA -0.179 4.142 4.320 0.000 0.000 0.209 95 K C 2.109 178.712 176.600 0.005 0.000 1.048 95 K CA 2.244 58.555 56.287 0.040 0.000 0.927 95 K CB -0.160 32.345 32.500 0.008 0.000 0.712 95 K HN 0.297 nan 8.250 nan 0.000 0.441 96 M N -0.548 119.011 119.600 -0.068 0.000 2.108 96 M HA -0.179 4.301 4.480 0.000 0.000 0.261 96 M C 2.021 178.195 176.300 -0.211 0.000 1.066 96 M CA 1.593 56.789 55.300 -0.174 0.000 1.107 96 M CB -0.370 32.059 32.600 -0.286 0.000 1.356 96 M HN 0.031 nan 8.290 nan 0.000 0.406 97 F N 1.093 120.974 119.950 -0.114 0.000 2.113 97 F HA -0.213 4.314 4.527 -0.000 0.000 0.297 97 F C 2.241 177.888 175.800 -0.255 0.000 1.103 97 F CA 1.391 59.227 58.000 -0.275 0.000 1.248 97 F CB -0.825 38.100 39.000 -0.126 0.000 0.999 97 F HN 0.166 nan 8.300 nan 0.000 0.475 98 D N 0.389 120.916 120.400 0.212 0.000 2.106 98 D HA -0.201 4.439 4.640 0.000 0.000 0.191 98 D C 2.511 178.896 176.300 0.143 0.000 0.997 98 D CA 1.588 55.733 54.000 0.242 0.000 0.834 98 D CB -0.618 40.284 40.800 0.170 0.000 0.956 98 D HN 0.234 nan 8.370 nan 0.000 0.448 99 I N 0.710 121.313 120.570 0.056 0.000 2.208 99 I HA -0.257 3.913 4.170 0.000 0.000 0.245 99 I C 2.615 178.735 176.117 0.005 0.000 1.097 99 I CA 0.779 62.094 61.300 0.025 0.000 1.363 99 I CB -0.269 37.725 38.000 -0.010 0.000 1.051 99 I HN 0.023 nan 8.210 nan 0.000 0.413 100 M N 0.186 119.745 119.600 -0.068 0.000 2.117 100 M HA -0.269 4.211 4.480 0.000 0.000 0.262 100 M C 2.408 178.695 176.300 -0.021 0.000 1.065 100 M CA 2.089 57.330 55.300 -0.098 0.000 1.114 100 M CB -0.220 32.259 32.600 -0.201 0.000 1.361 100 M HN 0.077 nan 8.290 nan 0.000 0.408 101 Y N 0.716 121.086 120.300 0.116 0.000 2.181 101 Y HA -0.197 4.353 4.550 -0.000 0.000 0.288 101 Y C 2.437 178.374 175.900 0.062 0.000 1.146 101 Y CA 1.769 59.924 58.100 0.093 0.000 1.164 101 Y CB -0.992 37.524 38.460 0.093 0.000 0.982 101 Y HN 0.389 nan 8.280 nan 0.000 0.515 102 E N -0.301 120.024 120.200 0.208 0.000 2.085 102 E HA -0.165 4.185 4.350 0.000 0.000 0.194 102 E C 1.789 178.444 176.600 0.091 0.000 0.994 102 E CA 1.495 57.971 56.400 0.126 0.000 0.801 102 E CB -0.095 29.663 29.700 0.097 0.000 0.743 102 E HN 0.308 nan 8.360 nan 0.000 0.453 103 S N 0.087 115.832 115.700 0.075 0.000 2.603 103 S HA 0.046 4.516 4.470 0.000 0.000 0.220 103 S C 0.117 174.750 174.600 0.056 0.000 0.967 103 S CA 0.054 58.286 58.200 0.054 0.000 0.920 103 S CB 0.128 63.347 63.200 0.032 0.000 0.773 103 S HN 0.222 nan 8.310 nan 0.000 0.529 104 K N 0.834 121.282 120.400 0.081 0.000 3.035 104 K HA -0.141 4.179 4.320 0.000 0.000 0.262 104 K C 0.410 177.043 176.600 0.056 0.000 1.024 104 K CA 0.357 56.693 56.287 0.082 0.000 0.748 104 K CB -2.036 30.501 32.500 0.062 0.000 1.247 104 K HN 0.501 nan 8.250 nan 0.000 0.482 105 G N 0.295 109.123 108.800 0.046 0.000 2.448 105 G HA2 0.431 4.391 3.960 0.000 0.000 0.285 105 G HA3 0.431 4.391 3.960 0.000 0.000 0.285 105 G C 0.661 175.581 174.900 0.032 0.000 1.176 105 G CA -0.648 44.462 45.100 0.017 0.000 0.852 105 G HN 0.214 nan 8.290 nan 0.000 0.530 106 I N 0.117 120.691 120.570 0.008 0.000 3.419 106 I HA 0.341 4.511 4.170 0.000 0.000 0.286 106 I C 1.155 177.325 176.117 0.089 0.000 1.268 106 I CA 0.976 62.289 61.300 0.022 0.000 1.414 106 I CB 0.013 37.982 38.000 -0.051 0.000 1.074 106 I HN 0.639 nan 8.210 nan 0.000 0.457 107 G N -0.250 108.596 108.800 0.076 0.000 2.559 107 G HA2 0.540 4.500 3.960 0.000 0.000 0.291 107 G HA3 0.540 4.500 3.960 0.000 0.000 0.291 107 G C -2.326 172.599 174.900 0.042 0.000 1.424 107 G CA -0.460 44.726 45.100 0.143 0.000 0.786 107 G HN -0.066 nan 8.290 nan 0.000 0.485 108 L N 0.418 121.650 121.223 0.016 0.000 2.545 108 L HA 0.761 5.101 4.340 0.000 0.000 0.258 108 L C -0.008 176.812 176.870 -0.083 0.000 0.942 108 L CA -0.457 54.344 54.840 -0.065 0.000 0.855 108 L CB 2.202 44.185 42.059 -0.126 0.000 1.374 108 L HN 1.118 nan 8.230 nan 0.000 0.411 109 S N 2.091 117.716 115.700 -0.125 0.000 2.578 109 S HA 0.802 5.272 4.470 0.000 0.000 0.301 109 S C 0.959 175.470 174.600 -0.148 0.000 1.091 109 S CA -0.089 58.039 58.200 -0.120 0.000 1.032 109 S CB 1.732 64.875 63.200 -0.094 0.000 1.064 109 S HN 1.020 nan 8.310 nan 0.000 0.508 110 A N 2.002 124.753 122.820 -0.115 0.000 1.883 110 A HA 0.077 4.397 4.320 0.000 0.000 0.217 110 A C -0.534 176.988 177.584 -0.104 0.000 1.186 110 A CA 1.693 53.666 52.037 -0.106 0.000 0.624 110 A CB -2.220 16.728 19.000 -0.085 0.000 0.822 110 A HN 0.729 nan 8.150 nan 0.000 0.444 111 P HA -0.187 nan 4.420 nan 0.000 0.216 111 P C 1.199 178.432 177.300 -0.112 0.000 1.150 111 P CA 1.495 64.543 63.100 -0.087 0.000 0.843 111 P CB -0.170 31.493 31.700 -0.061 0.000 0.787 112 Q N -0.772 118.923 119.800 -0.175 0.000 2.437 112 Q HA -0.031 4.309 4.340 0.000 0.000 0.210 112 Q C 1.088 177.017 176.000 -0.118 0.000 0.972 112 Q CA 0.871 56.567 55.803 -0.179 0.000 0.903 112 Q CB -0.202 28.377 28.738 -0.266 0.000 0.967 112 Q HN 0.258 nan 8.270 nan 0.000 0.486 113 V N -2.968 116.884 119.914 -0.102 0.000 3.043 113 V HA 0.248 4.368 4.120 0.000 0.000 0.357 113 V C 0.288 176.345 176.094 -0.061 0.000 1.372 113 V CA -0.265 61.990 62.300 -0.074 0.000 1.214 113 V CB -0.402 31.377 31.823 -0.073 0.000 1.224 113 V HN 0.435 nan 8.190 nan 0.000 0.507 114 N N 0.486 119.148 118.700 -0.064 0.000 2.776 114 N HA -0.164 4.576 4.740 0.000 0.000 0.250 114 N C -0.417 175.063 175.510 -0.050 0.000 1.112 114 N CA 0.711 53.730 53.050 -0.052 0.000 0.733 114 N CB -0.549 37.914 38.487 -0.041 0.000 1.097 114 N HN 0.685 nan 8.380 nan 0.000 0.558 115 I N 0.963 121.498 120.570 -0.058 0.000 2.411 115 I HA 0.086 4.256 4.170 0.000 0.000 0.284 115 I C 0.615 176.697 176.117 -0.058 0.000 1.012 115 I CA -0.249 61.017 61.300 -0.057 0.000 1.119 115 I CB 1.753 39.716 38.000 -0.061 0.000 1.261 115 I HN -0.053 nan 8.210 nan 0.000 0.448 116 S N 6.142 121.811 115.700 -0.051 0.000 3.697 116 S HA 0.236 4.706 4.470 0.000 0.000 0.207 116 S C -0.002 174.568 174.600 -0.050 0.000 1.459 116 S CA -0.343 57.829 58.200 -0.048 0.000 1.122 116 S CB -0.774 62.401 63.200 -0.040 0.000 1.311 116 S HN 0.301 nan 8.310 nan 0.000 0.487 117 K N 1.584 121.950 120.400 -0.056 0.000 2.318 117 K HA 0.361 4.681 4.320 0.000 0.000 0.249 117 K C -0.241 176.331 176.600 -0.047 0.000 0.942 117 K CA -0.759 55.493 56.287 -0.058 0.000 0.808 117 K CB 1.108 33.564 32.500 -0.074 0.000 1.189 117 K HN 0.261 nan 8.250 nan 0.000 0.428 118 R N 2.474 122.958 120.500 -0.028 0.000 3.247 118 R HA 0.285 4.625 4.340 0.000 0.000 0.212 118 R C -0.107 176.214 176.300 0.036 0.000 1.604 118 R CA 0.108 56.213 56.100 0.009 0.000 1.279 118 R CB -0.814 29.518 30.300 0.053 0.000 1.277 118 R HN 0.395 nan 8.270 nan 0.000 0.669 119 I N 2.533 123.103 120.570 0.001 0.000 2.582 119 I HA 0.453 4.623 4.170 0.000 0.000 0.292 119 I C -0.261 175.844 176.117 -0.020 0.000 1.066 119 I CA -0.828 60.475 61.300 0.005 0.000 1.053 119 I CB 2.233 40.205 38.000 -0.048 0.000 1.241 119 I HN 0.213 nan 8.210 nan 0.000 0.421 120 I N 5.977 126.556 120.570 0.014 0.000 2.608 120 I HA 0.606 4.777 4.170 0.000 0.000 0.295 120 I C -0.644 175.465 176.117 -0.013 0.000 1.049 120 I CA -0.960 60.337 61.300 -0.004 0.000 1.063 120 I CB 2.392 40.384 38.000 -0.013 0.000 1.248 120 I HN 0.337 nan 8.210 nan 0.000 0.424 121 V N 1.732 121.586 119.914 -0.100 0.000 3.102 121 V HA 0.830 4.950 4.120 0.000 0.000 0.312 121 V C -1.611 174.547 176.094 0.107 0.000 1.135 121 V CA -0.427 61.755 62.300 -0.197 0.000 1.022 121 V CB 2.059 33.388 31.823 -0.824 0.000 1.056 121 V HN 0.975 nan 8.190 nan 0.000 0.436 122 W N 1.333 122.752 121.300 0.198 0.000 3.005 122 W HA 0.749 5.409 4.660 -0.000 0.000 0.343 122 W C -1.632 175.071 176.519 0.308 0.000 1.243 122 W CA -1.130 56.347 57.345 0.219 0.000 1.186 122 W CB 0.628 30.235 29.460 0.245 0.000 1.453 122 W HN 0.829 nan 8.180 nan 0.000 0.575 136 I N 1.816 121.932 120.570 -0.757 0.000 2.498 136 I HA 0.532 4.702 4.170 0.000 0.000 0.290 136 I C -0.976 174.539 176.117 -1.004 0.000 1.032 136 I CA -0.591 60.362 61.300 -0.578 0.000 1.073 136 I CB 1.626 39.534 38.000 -0.153 0.000 1.251 136 I HN 0.333 nan 8.210 nan 0.000 0.426 137 F N 6.340 126.183 119.950 -0.178 0.000 2.539 137 F HA 0.580 5.107 4.527 -0.001 0.000 0.328 137 F C -0.271 175.612 175.800 0.138 0.000 1.148 137 F CA -0.481 57.468 58.000 -0.086 0.000 0.940 137 F CB 1.285 40.153 39.000 -0.219 0.000 1.194 137 F HN 0.133 nan 8.300 nan 0.000 0.438 138 I N 3.165 124.021 120.570 0.476 0.000 2.493 138 I HA 0.333 4.503 4.170 0.000 0.000 0.298 138 I C -0.283 176.166 176.117 0.555 0.000 0.998 138 I CA -0.905 60.647 61.300 0.420 0.000 1.137 138 I CB 1.260 39.507 38.000 0.413 0.000 1.310 138 I HN 0.526 nan 8.210 nan 0.000 0.445 139 N N 3.207 122.141 118.700 0.390 0.000 2.686 139 N HA -0.138 4.602 4.740 0.000 0.000 0.261 139 N C -2.433 173.403 175.510 0.543 0.000 1.001 139 N CA 0.292 53.587 53.050 0.407 0.000 0.764 139 N CB -1.398 37.295 38.487 0.343 0.000 0.898 139 N HN 0.358 nan 8.380 nan 0.000 0.544 140 P HA 0.275 nan 4.420 nan 0.000 0.274 140 P C -0.359 177.249 177.300 0.514 0.000 1.237 140 P CA -0.087 63.358 63.100 0.575 0.000 0.793 140 P CB 1.101 33.170 31.700 0.616 0.000 0.977 141 S N 0.782 116.671 115.700 0.314 0.000 2.570 141 S HA 0.609 5.079 4.470 0.000 0.000 0.286 141 S C -0.222 174.293 174.600 -0.141 0.000 1.099 141 S CA -0.624 57.651 58.200 0.126 0.000 0.913 141 S CB 1.052 64.349 63.200 0.162 0.000 1.085 141 S HN 0.295 nan 8.310 nan 0.000 0.480 142 I N 2.355 122.705 120.570 -0.367 0.000 2.406 142 I HA 0.354 4.524 4.170 0.000 0.000 0.290 142 I C 0.526 176.582 176.117 -0.103 0.000 0.999 142 I CA -0.572 60.566 61.300 -0.271 0.000 1.124 142 I CB 1.755 39.509 38.000 -0.410 0.000 1.289 142 I HN 0.592 nan 8.210 nan 0.000 0.441 143 V N 0.619 120.498 119.914 -0.058 0.000 3.451 143 V HA 0.497 4.617 4.120 0.000 0.000 0.288 143 V C 0.266 176.353 176.094 -0.011 0.000 1.502 143 V CA 0.174 62.464 62.300 -0.016 0.000 1.026 143 V CB 0.507 32.327 31.823 -0.005 0.000 0.840 143 V HN 0.694 nan 8.190 nan 0.000 0.437 144 E N 0.829 121.016 120.200 -0.022 0.000 2.447 144 E HA 0.535 4.886 4.350 0.000 0.000 0.279 144 E C -1.792 174.799 176.600 -0.015 0.000 1.053 144 E CA -0.275 56.118 56.400 -0.012 0.000 0.840 144 E CB 2.567 32.260 29.700 -0.011 0.000 1.409 144 E HN 0.656 nan 8.360 nan 0.000 0.461 145 Q N -1.140 118.657 119.800 -0.006 0.000 2.472 145 Q HA 0.551 4.891 4.340 0.000 0.000 0.281 145 Q C -0.762 175.238 176.000 0.000 0.000 0.997 145 Q CA -0.927 54.875 55.803 -0.002 0.000 0.828 145 Q CB 1.237 29.979 28.738 0.006 0.000 1.443 145 Q HN 0.452 nan 8.270 nan 0.000 0.390 146 S N 0.819 116.519 115.700 0.001 0.000 2.576 146 S HA 0.139 4.609 4.470 0.000 0.000 0.272 146 S C 1.161 175.764 174.600 0.004 0.000 1.352 146 S CA -0.524 57.678 58.200 0.002 0.000 1.021 146 S CB 0.378 63.579 63.200 0.003 0.000 0.887 146 S HN 0.659 nan 8.310 nan 0.000 0.542 147 L N 0.914 122.140 121.223 0.004 0.000 2.083 147 L HA -0.019 4.321 4.340 0.000 0.000 0.209 147 L C 0.802 177.675 176.870 0.005 0.000 1.083 147 L CA 0.625 55.468 54.840 0.004 0.000 0.752 147 L CB -0.504 41.557 42.059 0.003 0.000 0.899 147 L HN 0.515 nan 8.230 nan 0.000 0.433 148 V N 1.562 121.478 119.914 0.004 0.000 2.529 148 V HA 0.012 4.132 4.120 0.000 0.000 0.292 148 V C 0.232 176.329 176.094 0.006 0.000 1.028 148 V CA 0.370 62.672 62.300 0.004 0.000 1.074 148 V CB 0.528 32.353 31.823 0.003 0.000 0.958 148 V HN 0.229 nan 8.190 nan 0.000 0.481 149 K N 5.515 125.919 120.400 0.006 0.000 2.395 149 K HA 0.867 5.187 4.320 0.000 0.000 0.247 149 K C -1.487 175.117 176.600 0.006 0.000 0.973 149 K CA -0.920 55.372 56.287 0.009 0.000 0.828 149 K CB 2.356 34.861 32.500 0.010 0.000 1.272 149 K HN 0.415 nan 8.250 nan 0.000 0.439 150 L N -1.747 119.480 121.223 0.008 0.000 2.518 150 L HA 0.563 4.903 4.340 0.000 0.000 0.257 150 L C -1.149 175.726 176.870 0.008 0.000 0.980 150 L CA -1.215 53.628 54.840 0.005 0.000 0.837 150 L CB 0.514 42.574 42.059 0.002 0.000 1.410 150 L HN 0.462 nan 8.230 nan 0.000 0.410 151 K N 1.902 122.305 120.400 0.005 0.000 2.234 151 K HA 0.800 5.120 4.320 0.000 0.000 0.282 151 K C -1.039 175.565 176.600 0.007 0.000 1.039 151 K CA -0.249 56.042 56.287 0.007 0.000 0.928 151 K CB 1.308 33.809 32.500 0.002 0.000 1.039 151 K HN 0.537 nan 8.250 nan 0.000 0.470 152 L N 3.904 125.135 121.223 0.014 0.000 2.381 152 L HA 0.484 4.824 4.340 0.000 0.000 0.268 152 L C -0.288 176.597 176.870 0.024 0.000 0.997 152 L CA -1.045 53.801 54.840 0.010 0.000 0.818 152 L CB 1.851 43.911 42.059 0.002 0.000 1.310 152 L HN 0.503 nan 8.230 nan 0.000 0.416 153 I N 2.329 122.910 120.570 0.018 0.000 2.533 153 I HA 0.077 4.247 4.170 0.000 0.000 0.284 153 I C 0.163 176.301 176.117 0.035 0.000 1.109 153 I CA 0.304 61.626 61.300 0.036 0.000 1.412 153 I CB 0.464 38.478 38.000 0.023 0.000 1.396 153 I HN 0.595 nan 8.210 nan 0.000 0.543 154 E N 3.988 124.243 120.200 0.092 0.000 2.227 154 E HA 0.611 4.961 4.350 0.000 0.000 0.268 154 E C -0.103 176.490 176.600 -0.011 0.000 0.907 154 E CA -0.713 55.696 56.400 0.015 0.000 0.786 154 E CB 2.213 31.958 29.700 0.075 0.000 1.191 154 E HN 0.715 nan 8.360 nan 0.000 0.411 155 G N 0.077 108.746 108.800 -0.218 0.000 2.597 155 G HA2 0.535 4.495 3.960 0.000 0.000 0.317 155 G HA3 0.535 4.495 3.960 0.000 0.000 0.317 155 G C -1.362 173.178 174.900 -0.600 0.000 1.230 155 G CA -0.405 44.530 45.100 -0.275 0.000 0.996 155 G HN 0.569 nan 8.290 nan 0.000 0.490 156 C N 0.862 119.910 119.300 -0.420 0.000 2.701 156 C HA 0.446 4.906 4.460 0.000 0.000 0.336 156 C C 1.543 176.572 174.990 0.065 0.000 1.123 156 C CA -0.657 58.241 59.018 -0.200 0.000 1.326 156 C CB 0.214 27.838 27.740 -0.193 0.000 1.833 156 C HN 0.748 nan 8.230 nan 0.000 0.473 157 L N 3.178 124.433 121.223 0.054 0.000 2.349 157 L HA -0.060 4.280 4.340 0.000 0.000 0.220 157 L C 2.127 179.035 176.870 0.064 0.000 1.130 157 L CA 1.359 56.228 54.840 0.048 0.000 0.791 157 L CB -0.066 41.996 42.059 0.005 0.000 0.918 157 L HN 0.808 nan 8.230 nan 0.000 0.444 158 S N -1.067 114.716 115.700 0.138 0.000 2.593 158 S HA 0.133 4.603 4.470 0.000 0.000 0.217 158 S C 0.138 174.653 174.600 -0.142 0.000 0.966 158 S CA 0.141 58.344 58.200 0.005 0.000 0.914 158 S CB 0.031 63.254 63.200 0.039 0.000 0.776 158 S HN 0.193 nan 8.310 nan 0.000 0.523 159 F N 1.629 121.619 119.950 0.066 0.000 2.622 159 F HA 0.378 4.905 4.527 0.000 0.000 0.338 159 F C -2.874 172.978 175.800 0.088 0.000 1.334 159 F CA -2.684 55.372 58.000 0.094 0.000 1.179 159 F CB 0.514 39.641 39.000 0.212 0.000 1.471 159 F HN -0.155 nan 8.300 nan 0.000 0.576 160 P HA 0.123 nan 4.420 nan 0.000 0.264 160 P C 1.032 178.447 177.300 0.192 0.000 1.183 160 P CA 1.330 64.537 63.100 0.179 0.000 0.763 160 P CB 0.754 32.580 31.700 0.209 0.000 0.807 161 G N 2.667 111.559 108.800 0.154 0.000 2.212 161 G HA2 -0.221 3.739 3.960 0.000 0.000 0.266 161 G HA3 -0.221 3.739 3.960 0.000 0.000 0.266 161 G C 0.144 175.129 174.900 0.141 0.000 0.978 161 G CA -0.320 44.859 45.100 0.133 0.000 0.632 161 G HN 0.502 nan 8.290 nan 0.000 0.537 162 I N 1.500 122.190 120.570 0.199 0.000 2.321 162 I HA 0.514 4.684 4.170 0.000 0.000 0.291 162 I C 0.212 176.476 176.117 0.246 0.000 0.998 162 I CA -0.255 61.164 61.300 0.200 0.000 1.227 162 I CB 1.080 39.230 38.000 0.250 0.000 1.368 162 I HN 0.195 nan 8.210 nan 0.000 0.466 163 E N 3.416 123.707 120.200 0.152 0.000 2.343 163 E HA 0.819 5.169 4.350 0.000 0.000 0.270 163 E C -0.431 176.217 176.600 0.080 0.000 0.895 163 E CA -0.878 55.628 56.400 0.176 0.000 0.767 163 E CB 3.171 32.931 29.700 0.101 0.000 1.248 163 E HN 0.806 nan 8.360 nan 0.000 0.440 164 G N 1.274 110.137 108.800 0.105 0.000 2.579 164 G HA2 0.261 4.221 3.960 0.000 0.000 0.292 164 G HA3 0.261 4.221 3.960 0.000 0.000 0.292 164 G C -1.425 173.493 174.900 0.030 0.000 1.484 164 G CA -0.912 44.183 45.100 -0.008 0.000 0.813 164 G HN 0.253 nan 8.290 nan 0.000 0.515 165 K N -0.133 120.264 120.400 -0.005 0.000 2.350 165 K HA 0.503 4.823 4.320 0.000 0.000 0.279 165 K C -0.416 176.186 176.600 0.004 0.000 1.027 165 K CA -0.129 56.162 56.287 0.007 0.000 0.969 165 K CB 1.487 33.982 32.500 -0.008 0.000 0.954 165 K HN 0.219 nan 8.250 nan 0.000 0.474 166 V N 2.775 122.709 119.914 0.033 0.000 2.638 166 V HA 0.170 4.290 4.120 0.000 0.000 0.306 166 V C -0.501 175.609 176.094 0.027 0.000 1.052 166 V CA -0.868 61.451 62.300 0.033 0.000 0.885 166 V CB 1.713 33.588 31.823 0.087 0.000 0.999 166 V HN 0.754 nan 8.190 nan 0.000 0.424 167 E N 5.023 125.232 120.200 0.014 0.000 2.200 167 E HA 0.619 4.969 4.350 0.000 0.000 0.283 167 E C -0.692 175.922 176.600 0.024 0.000 1.015 167 E CA -0.525 55.884 56.400 0.014 0.000 0.819 167 E CB 0.851 30.554 29.700 0.005 0.000 1.081 167 E HN 0.619 nan 8.360 nan 0.000 0.397 168 R N 4.017 124.534 120.500 0.028 0.000 2.774 168 R HA 0.399 4.739 4.340 0.000 0.000 0.272 168 R C -2.608 173.710 176.300 0.029 0.000 1.000 168 R CA -2.270 53.852 56.100 0.036 0.000 0.906 168 R CB 1.617 31.950 30.300 0.054 0.000 1.227 168 R HN 0.464 nan 8.270 nan 0.000 0.468 169 P HA -0.105 nan 4.420 nan 0.000 0.265 169 P C 0.264 177.577 177.300 0.022 0.000 1.187 169 P CA 0.417 63.531 63.100 0.022 0.000 0.766 169 P CB 1.112 32.825 31.700 0.022 0.000 0.820 170 S N 2.921 118.630 115.700 0.014 0.000 2.368 170 S HA -0.037 4.433 4.470 0.000 0.000 0.225 170 S C 0.882 175.489 174.600 0.011 0.000 1.030 170 S CA 0.741 58.947 58.200 0.010 0.000 0.999 170 S CB -0.365 62.838 63.200 0.005 0.000 0.844 170 S HN 0.401 nan 8.310 nan 0.000 0.459 171 I N 2.094 122.668 120.570 0.008 0.000 2.509 171 I HA 0.478 4.648 4.170 0.000 0.000 0.293 171 I C -0.880 175.235 176.117 -0.003 0.000 1.020 171 I CA -1.051 60.250 61.300 0.003 0.000 1.088 171 I CB 2.183 40.183 38.000 -0.000 0.000 1.267 171 I HN 0.065 nan 8.210 nan 0.000 0.430 172 V N 1.561 121.464 119.914 -0.018 0.000 2.962 172 V HA 0.681 4.801 4.120 0.000 0.000 0.313 172 V C -0.414 175.638 176.094 -0.070 0.000 1.099 172 V CA -0.654 61.624 62.300 -0.037 0.000 0.971 172 V CB 1.804 33.606 31.823 -0.034 0.000 1.028 172 V HN 0.739 nan 8.190 nan 0.000 0.430 173 S N 3.163 118.822 115.700 -0.069 0.000 2.451 173 S HA 0.844 5.314 4.470 0.000 0.000 0.301 173 S C -0.526 174.013 174.600 -0.103 0.000 1.116 173 S CA -0.526 57.630 58.200 -0.074 0.000 1.093 173 S CB 0.638 63.812 63.200 -0.043 0.000 1.017 173 S HN 1.372 nan 8.310 nan 0.000 0.482 174 I N 1.629 122.127 120.570 -0.119 0.000 3.074 174 I HA 0.896 5.066 4.170 0.000 0.000 0.310 174 I C -0.756 175.348 176.117 -0.022 0.000 1.153 174 I CA -0.844 60.381 61.300 -0.124 0.000 0.993 174 I CB 2.276 40.054 38.000 -0.370 0.000 1.237 174 I HN 0.648 nan 8.210 nan 0.000 0.443 175 S N 2.093 117.821 115.700 0.046 0.000 2.569 175 S HA 0.895 5.365 4.470 0.000 0.000 0.280 175 S C -1.066 173.660 174.600 0.209 0.000 1.111 175 S CA -0.495 57.721 58.200 0.026 0.000 0.887 175 S CB 1.850 65.006 63.200 -0.072 0.000 1.095 175 S HN 1.259 nan 8.310 nan 0.000 0.476 176 Y N -1.823 118.463 120.300 -0.024 0.000 2.779 176 Y HA 0.747 5.296 4.550 -0.001 0.000 0.340 176 Y C -2.436 173.392 175.900 -0.121 0.000 1.252 176 Y CA -1.750 56.418 58.100 0.112 0.000 1.072 176 Y CB 0.326 39.026 38.460 0.399 0.000 1.343 176 Y HN 0.653 nan 8.280 nan 0.000 0.450 177 Y N 1.410 121.954 120.300 0.406 0.000 2.429 177 Y HA 0.450 5.000 4.550 0.001 0.000 0.342 177 Y C -0.123 176.048 175.900 0.452 0.000 1.004 177 Y CA -0.971 57.293 58.100 0.272 0.000 1.075 177 Y CB 1.372 39.958 38.460 0.210 0.000 1.214 177 Y HN 0.739 nan 8.280 nan 0.000 0.455 178 D N 0.534 121.230 120.400 0.494 0.000 2.447 178 D HA 0.056 4.696 4.640 0.000 0.000 0.265 178 D C 0.969 177.504 176.300 0.391 0.000 1.250 178 D CA -0.387 53.854 54.000 0.402 0.000 1.046 178 D CB 0.685 41.689 40.800 0.341 0.000 1.095 178 D HN 0.566 nan 8.370 nan 0.000 0.555 179 I N -0.662 120.089 120.570 0.302 0.000 2.567 179 I HA -0.191 3.979 4.170 0.000 0.000 0.257 179 I C 1.025 177.367 176.117 0.375 0.000 1.184 179 I CA 1.071 62.569 61.300 0.330 0.000 1.451 179 I CB -0.322 37.800 38.000 0.203 0.000 1.089 179 I HN 0.318 nan 8.210 nan 0.000 0.441 180 N N -0.060 118.799 118.700 0.264 0.000 2.336 180 N HA 0.166 4.906 4.740 0.000 0.000 0.189 180 N C 1.018 176.385 175.510 -0.238 0.000 1.113 180 N CA 0.657 53.792 53.050 0.142 0.000 0.858 180 N CB 0.687 39.334 38.487 0.268 0.000 0.970 180 N HN 0.399 nan 8.380 nan 0.000 0.471 181 G N -0.240 108.283 108.800 -0.460 0.000 2.159 181 G HA2 -0.271 3.689 3.960 0.000 0.000 0.227 181 G HA3 -0.271 3.689 3.960 0.000 0.000 0.227 181 G C -0.499 174.077 174.900 -0.539 0.000 0.986 181 G CA -0.476 43.900 45.100 -1.206 0.000 0.651 181 G HN 0.260 nan 8.290 nan 0.000 0.523 182 Y N 0.921 121.126 120.300 -0.158 0.000 2.359 182 Y HA 0.492 5.042 4.550 0.001 0.000 0.330 182 Y C 1.002 176.728 175.900 -0.289 0.000 1.143 182 Y CA 0.007 57.997 58.100 -0.183 0.000 1.318 182 Y CB 0.860 39.196 38.460 -0.207 0.000 1.234 182 Y HN 0.131 nan 8.280 nan 0.000 0.522 183 K N 3.669 123.909 120.400 -0.267 0.000 2.218 183 K HA 0.235 4.555 4.320 0.000 0.000 0.276 183 K C -1.091 175.041 176.600 -0.779 0.000 1.022 183 K CA -0.412 55.503 56.287 -0.620 0.000 0.946 183 K CB 0.424 32.607 32.500 -0.528 0.000 1.000 183 K HN 0.733 nan 8.250 nan 0.000 0.468 184 H N 3.328 122.002 119.070 -0.659 0.000 2.637 184 H HA 0.332 4.888 4.556 -0.000 0.000 0.363 184 H C -1.021 174.000 175.328 -0.512 0.000 1.131 184 H CA -0.882 54.809 56.048 -0.595 0.000 1.183 184 H CB 1.579 30.846 29.762 -0.826 0.000 1.637 184 H HN 0.278 nan 8.280 nan 0.000 0.531 185 L N 2.444 123.574 121.223 -0.155 0.000 2.322 185 L HA 0.418 4.758 4.340 0.000 0.000 0.281 185 L C -0.091 176.778 176.870 -0.001 0.000 1.014 185 L CA -0.347 54.442 54.840 -0.086 0.000 0.815 185 L CB 1.327 43.341 42.059 -0.076 0.000 1.247 185 L HN 0.528 nan 8.230 nan 0.000 0.421 186 K N 2.492 122.910 120.400 0.029 0.000 2.508 186 K HA 0.694 5.014 4.320 0.000 0.000 0.260 186 K C -1.417 175.172 176.600 -0.018 0.000 0.949 186 K CA -0.381 55.934 56.287 0.047 0.000 0.834 186 K CB 2.269 34.861 32.500 0.154 0.000 1.365 186 K HN 0.420 nan 8.250 nan 0.000 0.437 187 I N 4.035 124.596 120.570 -0.016 0.000 2.378 187 I HA 0.353 4.523 4.170 0.000 0.000 0.291 187 I C -0.750 175.349 176.117 -0.031 0.000 0.992 187 I CA -0.754 60.525 61.300 -0.034 0.000 1.154 187 I CB 1.037 39.027 38.000 -0.017 0.000 1.315 187 I HN 0.287 nan 8.210 nan 0.000 0.448 188 L N 7.369 128.559 121.223 -0.056 0.000 2.325 188 L HA 0.580 4.920 4.340 0.000 0.000 0.278 188 L C -0.158 176.719 176.870 0.011 0.000 1.023 188 L CA -0.717 54.112 54.840 -0.018 0.000 0.811 188 L CB 1.668 43.694 42.059 -0.055 0.000 1.249 188 L HN 0.620 nan 8.230 nan 0.000 0.431 189 K N 0.856 121.284 120.400 0.046 0.000 2.372 189 K HA 0.808 5.128 4.320 0.000 0.000 0.251 189 K C 0.349 176.969 176.600 0.034 0.000 1.055 189 K CA -0.238 56.069 56.287 0.034 0.000 0.879 189 K CB 1.613 34.128 32.500 0.025 0.000 1.384 189 K HN 0.578 nan 8.250 nan 0.000 0.465 190 G N 1.098 109.900 108.800 0.003 0.000 2.634 190 G HA2 -0.365 3.595 3.960 0.000 0.000 0.309 190 G HA3 -0.365 3.595 3.960 0.000 0.000 0.309 190 G C 0.855 175.710 174.900 -0.075 0.000 1.265 190 G CA 0.709 45.789 45.100 -0.033 0.000 0.998 190 G HN 0.660 nan 8.290 nan 0.000 0.551 191 I N 0.645 121.113 120.570 -0.170 0.000 2.315 191 I HA -0.079 4.091 4.170 0.000 0.000 0.248 191 I C 2.532 178.450 176.117 -0.331 0.000 1.117 191 I CA 1.582 62.719 61.300 -0.273 0.000 1.404 191 I CB -0.395 37.369 38.000 -0.394 0.000 1.071 191 I HN 0.480 nan 8.210 nan 0.000 0.419 192 H N -0.408 118.518 119.070 -0.240 0.000 2.353 192 H HA -0.137 4.419 4.556 -0.001 0.000 0.300 192 H C 2.572 177.853 175.328 -0.078 0.000 1.090 192 H CA 1.749 57.579 56.048 -0.363 0.000 1.327 192 H CB -0.369 29.227 29.762 -0.277 0.000 1.383 192 H HN 0.274 nan 8.280 nan 0.000 0.508 193 S N 0.413 116.164 115.700 0.086 0.000 2.359 193 S HA -0.202 4.268 4.470 0.000 0.000 0.224 193 S C 2.353 177.028 174.600 0.124 0.000 1.035 193 S CA 1.521 59.778 58.200 0.095 0.000 1.018 193 S CB 0.052 63.279 63.200 0.045 0.000 0.876 193 S HN 0.207 nan 8.310 nan 0.000 0.448 194 R N 0.970 121.500 120.500 0.050 0.000 2.073 194 R HA 0.145 4.485 4.340 0.000 0.000 0.234 194 R C 2.180 178.534 176.300 0.090 0.000 1.134 194 R CA 1.928 58.058 56.100 0.051 0.000 0.952 194 R CB -0.982 29.310 30.300 -0.014 0.000 0.850 194 R HN 0.593 nan 8.270 nan 0.000 0.433 195 I N -0.365 120.231 120.570 0.044 0.000 2.226 195 I HA -0.242 3.928 4.170 0.000 0.000 0.245 195 I C 2.019 178.289 176.117 0.255 0.000 1.100 195 I CA 1.264 62.611 61.300 0.077 0.000 1.374 195 I CB -0.328 37.657 38.000 -0.025 0.000 1.057 195 I HN 0.136 nan 8.210 nan 0.000 0.413 196 F N 1.601 121.673 119.950 0.203 0.000 2.134 196 F HA -0.275 4.252 4.527 0.001 0.000 0.299 196 F C 2.628 178.526 175.800 0.163 0.000 1.097 196 F CA 1.762 59.882 58.000 0.200 0.000 1.264 196 F CB -0.227 38.846 39.000 0.120 0.000 1.001 196 F HN 0.041 nan 8.300 nan 0.000 0.479 197 Q N -1.202 118.788 119.800 0.316 0.000 2.084 197 Q HA -0.277 4.063 4.340 0.000 0.000 0.202 197 Q C 2.099 178.207 176.000 0.180 0.000 0.978 197 Q CA 1.901 57.848 55.803 0.239 0.000 0.844 197 Q CB -0.519 28.341 28.738 0.202 0.000 0.898 197 Q HN 0.660 nan 8.270 nan 0.000 0.426 198 H N 0.744 119.850 119.070 0.059 0.000 2.321 198 H HA -0.121 4.435 4.556 0.000 0.000 0.300 198 H C 1.720 177.038 175.328 -0.017 0.000 1.087 198 H CA 1.917 57.962 56.048 -0.005 0.000 1.319 198 H CB 0.258 30.005 29.762 -0.027 0.000 1.379 198 H HN 0.211 nan 8.280 nan 0.000 0.501 199 E N -0.494 119.852 120.200 0.244 0.000 2.106 199 E HA -0.150 4.200 4.350 0.000 0.000 0.192 199 E C 1.867 178.473 176.600 0.010 0.000 0.984 199 E CA 0.913 57.429 56.400 0.194 0.000 0.806 199 E CB -0.203 29.570 29.700 0.122 0.000 0.750 199 E HN 0.465 nan 8.360 nan 0.000 0.458 200 F N 2.417 122.195 119.950 -0.286 0.000 2.095 200 F HA -0.258 4.270 4.527 0.001 0.000 0.298 200 F C 1.628 177.351 175.800 -0.128 0.000 1.104 200 F CA 1.722 59.550 58.000 -0.287 0.000 1.232 200 F CB -0.144 38.654 39.000 -0.338 0.000 0.987 200 F HN -0.086 nan 8.300 nan 0.000 0.475 201 D N -0.627 119.684 120.400 -0.148 0.000 2.123 201 D HA -0.218 4.423 4.640 0.000 0.000 0.196 201 D C 2.288 178.427 176.300 -0.269 0.000 0.992 201 D CA 1.577 55.423 54.000 -0.255 0.000 0.833 201 D CB -0.701 39.965 40.800 -0.223 0.000 0.954 201 D HN 0.410 nan 8.370 nan 0.000 0.455 202 H N 0.249 119.203 119.070 -0.194 0.000 2.390 202 H HA -0.089 4.467 4.556 -0.000 0.000 0.298 202 H C 2.292 177.525 175.328 -0.159 0.000 1.106 202 H CA 0.757 56.723 56.048 -0.136 0.000 1.297 202 H CB -0.310 29.400 29.762 -0.087 0.000 1.375 202 H HN 0.232 nan 8.280 nan 0.000 0.509 203 L N 0.341 121.493 121.223 -0.118 0.000 2.191 203 L HA -0.142 4.198 4.340 0.000 0.000 0.212 203 L C 1.306 178.050 176.870 -0.210 0.000 1.103 203 L CA 0.851 55.584 54.840 -0.178 0.000 0.769 203 L CB -0.237 41.669 42.059 -0.254 0.000 0.908 203 L HN 0.198 nan 8.230 nan 0.000 0.438 204 N N -0.067 118.468 118.700 -0.274 0.000 2.236 204 N HA 0.095 4.835 4.740 0.000 0.000 0.196 204 N C 1.262 176.703 175.510 -0.115 0.000 1.114 204 N CA 0.880 53.803 53.050 -0.212 0.000 0.859 204 N CB 1.043 39.366 38.487 -0.273 0.000 0.982 204 N HN 0.335 nan 8.380 nan 0.000 0.493 205 G N 0.350 109.102 108.800 -0.080 0.000 2.136 205 G HA2 -0.249 3.711 3.960 0.000 0.000 0.242 205 G HA3 -0.249 3.711 3.960 0.000 0.000 0.242 205 G C -0.005 174.879 174.900 -0.025 0.000 0.989 205 G CA 0.369 45.453 45.100 -0.026 0.000 0.682 205 G HN 0.294 nan 8.290 nan 0.000 0.522 206 T N 1.129 115.636 114.554 -0.078 0.000 2.795 206 T HA 0.659 5.009 4.350 0.000 0.000 0.282 206 T C -0.223 174.388 174.700 -0.147 0.000 0.980 206 T CA -0.333 61.713 62.100 -0.089 0.000 1.012 206 T CB 1.735 70.540 68.868 -0.105 0.000 0.936 206 T HN 0.161 nan 8.240 nan 0.000 0.457 207 L N 3.624 124.797 121.223 -0.083 0.000 2.333 207 L HA 0.475 4.815 4.340 0.000 0.000 0.269 207 L C 1.064 177.869 176.870 -0.107 0.000 1.010 207 L CA -1.057 53.742 54.840 -0.069 0.000 0.818 207 L CB 0.896 43.073 42.059 0.198 0.000 1.306 207 L HN 0.684 nan 8.230 nan 0.000 0.430 208 F N 1.764 121.455 119.950 -0.432 0.000 2.216 208 F HA -0.128 4.399 4.527 0.000 0.000 0.300 208 F C 1.789 177.408 175.800 -0.302 0.000 1.085 208 F CA 1.371 59.166 58.000 -0.342 0.000 1.326 208 F CB -1.466 37.386 39.000 -0.247 0.000 1.027 208 F HN 0.468 nan 8.300 nan 0.000 0.497 209 I N -0.662 119.341 120.570 -0.944 0.000 2.335 209 I HA -0.244 3.926 4.170 0.000 0.000 0.251 209 I C 1.519 177.410 176.117 -0.376 0.000 1.129 209 I CA 1.889 62.710 61.300 -0.798 0.000 1.402 209 I CB -1.003 36.533 38.000 -0.774 0.000 1.069 209 I HN -0.032 nan 8.210 nan 0.000 0.424 210 D N 1.827 122.084 120.400 -0.239 0.000 2.263 210 D HA -0.114 4.526 4.640 0.000 0.000 0.208 210 D C 1.695 177.926 176.300 -0.116 0.000 0.971 210 D CA 1.247 55.169 54.000 -0.130 0.000 0.867 210 D CB -0.129 40.625 40.800 -0.076 0.000 0.929 210 D HN 0.601 nan 8.370 nan 0.000 0.492 211 K N -0.738 119.582 120.400 -0.133 0.000 2.402 211 K HA 0.221 4.542 4.320 0.000 0.000 0.204 211 K C 0.655 177.200 176.600 -0.093 0.000 1.056 211 K CA -0.298 55.939 56.287 -0.083 0.000 1.069 211 K CB 0.870 33.343 32.500 -0.046 0.000 0.888 211 K HN 0.050 nan 8.250 nan 0.000 0.546 212 M N 2.129 121.634 119.600 -0.158 0.000 2.245 212 M HA -0.045 4.435 4.480 0.000 0.000 0.312 212 M C 0.848 177.091 176.300 -0.096 0.000 1.070 212 M CA 0.541 55.750 55.300 -0.152 0.000 1.162 212 M CB 0.358 32.813 32.600 -0.241 0.000 1.448 212 M HN 0.175 nan 8.290 nan 0.000 0.446 213 T N -0.228 114.283 114.554 -0.072 0.000 2.856 213 T HA -0.040 4.310 4.350 0.000 0.000 0.329 213 T C 1.039 175.704 174.700 -0.058 0.000 1.094 213 T CA -0.601 61.468 62.100 -0.052 0.000 1.112 213 T CB 0.629 69.474 68.868 -0.039 0.000 1.009 213 T HN 0.622 nan 8.240 nan 0.000 0.550 214 Q N 0.833 120.607 119.800 -0.044 0.000 2.096 214 Q HA -0.121 4.219 4.340 0.000 0.000 0.208 214 Q C 2.504 178.478 176.000 -0.043 0.000 0.993 214 Q CA 1.445 57.224 55.803 -0.041 0.000 0.862 214 Q CB -0.945 27.776 28.738 -0.029 0.000 0.915 214 Q HN 0.705 nan 8.270 nan 0.000 0.416 215 V N 1.707 121.599 119.914 -0.037 0.000 2.287 215 V HA -0.252 3.869 4.120 0.000 0.000 0.248 215 V C 1.649 177.715 176.094 -0.047 0.000 1.053 215 V CA 2.206 64.485 62.300 -0.035 0.000 1.027 215 V CB -0.522 31.284 31.823 -0.028 0.000 0.646 215 V HN 0.268 nan 8.190 nan 0.000 0.447 216 D N -0.659 119.705 120.400 -0.060 0.000 2.269 216 D HA -0.090 4.550 4.640 0.000 0.000 0.208 216 D C 2.217 178.450 176.300 -0.112 0.000 0.963 216 D CA 0.768 54.719 54.000 -0.083 0.000 0.864 216 D CB -0.137 40.608 40.800 -0.092 0.000 0.936 216 D HN 0.415 nan 8.370 nan 0.000 0.505 217 K N 0.429 120.765 120.400 -0.106 0.000 2.057 217 K HA -0.141 4.179 4.320 0.000 0.000 0.206 217 K C 2.020 178.571 176.600 -0.082 0.000 1.050 217 K CA 1.135 57.354 56.287 -0.115 0.000 0.935 217 K CB 0.083 32.526 32.500 -0.096 0.000 0.715 217 K HN 0.080 nan 8.250 nan 0.000 0.439 218 K N 1.433 121.798 120.400 -0.059 0.000 2.057 218 K HA -0.111 4.209 4.320 0.000 0.000 0.206 218 K C 1.553 178.131 176.600 -0.037 0.000 1.050 218 K CA 1.553 57.816 56.287 -0.040 0.000 0.935 218 K CB 0.039 32.522 32.500 -0.030 0.000 0.715 218 K HN -0.099 nan 8.250 nan 0.000 0.439 219 K N 0.306 120.680 120.400 -0.043 0.000 2.365 219 K HA 0.004 4.324 4.320 0.000 0.000 0.199 219 K C 1.805 178.379 176.600 -0.042 0.000 1.045 219 K CA 0.690 56.956 56.287 -0.036 0.000 0.962 219 K CB 0.190 32.670 32.500 -0.033 0.000 0.759 219 K HN 0.058 nan 8.250 nan 0.000 0.469 220 V N 0.712 120.584 119.914 -0.069 0.000 3.052 220 V HA -0.074 4.046 4.120 0.000 0.000 0.254 220 V C 1.889 177.952 176.094 -0.052 0.000 1.100 220 V CA 0.935 63.183 62.300 -0.087 0.000 1.112 220 V CB -0.169 31.546 31.823 -0.180 0.000 0.738 220 V HN 0.196 nan 8.190 nan 0.000 0.469 221 R N 0.913 121.391 120.500 -0.037 0.000 2.094 221 R HA -0.120 4.220 4.340 0.000 0.000 0.239 221 R C -0.114 176.201 176.300 0.025 0.000 1.137 221 R CA 2.349 58.447 56.100 -0.003 0.000 0.943 221 R CB -1.650 28.649 30.300 -0.001 0.000 0.850 221 R HN 0.496 nan 8.270 nan 0.000 0.433 222 P HA -0.170 nan 4.420 nan 0.000 0.215 222 P C 0.376 177.703 177.300 0.044 0.000 1.153 222 P CA 1.552 64.670 63.100 0.030 0.000 0.853 222 P CB -0.028 31.684 31.700 0.020 0.000 0.788 223 K N -0.937 119.484 120.400 0.036 0.000 2.097 223 K HA -0.100 4.220 4.320 0.000 0.000 0.206 223 K C 2.050 178.703 176.600 0.090 0.000 1.049 223 K CA 0.924 57.243 56.287 0.054 0.000 0.933 223 K CB -0.658 31.864 32.500 0.037 0.000 0.717 223 K HN 0.040 nan 8.250 nan 0.000 0.442 224 L N 1.934 123.208 121.223 0.086 0.000 2.046 224 L HA -0.161 4.180 4.340 0.000 0.000 0.208 224 L C 1.759 178.744 176.870 0.192 0.000 1.077 224 L CA 1.606 56.540 54.840 0.156 0.000 0.747 224 L CB -1.014 41.125 42.059 0.134 0.000 0.896 224 L HN 0.208 nan 8.230 nan 0.000 0.432 225 N N -0.282 118.496 118.700 0.130 0.000 2.104 225 N HA -0.177 4.563 4.740 0.000 0.000 0.190 225 N C 1.652 177.224 175.510 0.103 0.000 1.024 225 N CA 1.134 54.249 53.050 0.107 0.000 0.853 225 N CB -0.106 38.425 38.487 0.072 0.000 1.008 225 N HN 0.379 nan 8.380 nan 0.000 0.424 226 E N 0.763 121.021 120.200 0.098 0.000 2.106 226 E HA -0.105 4.245 4.350 0.000 0.000 0.192 226 E C 2.067 178.743 176.600 0.128 0.000 0.984 226 E CA 0.227 56.683 56.400 0.094 0.000 0.806 226 E CB -0.412 29.335 29.700 0.078 0.000 0.750 226 E HN 0.243 nan 8.360 nan 0.000 0.458 227 L N 1.205 122.527 121.223 0.164 0.000 2.017 227 L HA -0.121 4.219 4.340 0.000 0.000 0.208 227 L C 2.192 179.199 176.870 0.229 0.000 1.073 227 L CA 1.471 56.441 54.840 0.217 0.000 0.745 227 L CB -0.654 41.546 42.059 0.235 0.000 0.894 227 L HN 0.012 nan 8.230 nan 0.000 0.432 228 I N -0.560 120.123 120.570 0.188 0.000 2.163 228 I HA -0.345 3.825 4.170 0.000 0.000 0.243 228 I C 2.695 178.882 176.117 0.117 0.000 1.085 228 I CA 1.532 62.908 61.300 0.128 0.000 1.347 228 I CB -0.327 37.720 38.000 0.079 0.000 1.044 228 I HN 0.279 nan 8.210 nan 0.000 0.408 229 R N 0.439 120.998 120.500 0.099 0.000 2.081 229 R HA -0.174 4.166 4.340 0.000 0.000 0.235 229 R C 1.944 178.283 176.300 0.065 0.000 1.131 229 R CA 1.607 57.748 56.100 0.068 0.000 0.960 229 R CB -0.368 29.963 30.300 0.052 0.000 0.856 229 R HN 0.317 nan 8.270 nan 0.000 0.436 230 D N -0.405 120.050 120.400 0.091 0.000 2.218 230 D HA -0.153 4.487 4.640 0.000 0.000 0.204 230 D C 0.882 177.156 176.300 -0.042 0.000 0.976 230 D CA 1.214 55.239 54.000 0.042 0.000 0.853 230 D CB -0.025 40.833 40.800 0.097 0.000 0.939 230 D HN 0.243 nan 8.370 nan 0.000 0.481 231 Y N 0.521 120.830 120.300 0.014 0.000 2.462 231 Y HA 0.158 4.708 4.550 0.000 0.000 0.293 231 Y C 1.412 177.306 175.900 -0.010 0.000 1.195 231 Y CA 0.461 58.560 58.100 -0.001 0.000 1.276 231 Y CB -0.689 37.766 38.460 -0.009 0.000 1.082 231 Y HN -0.088 nan 8.280 nan 0.000 0.514 232 K N 0.000 120.419 120.400 0.031 0.000 2.780 232 K HA 0.000 4.320 4.320 0.000 0.000 0.191 232 K CA 0.000 56.291 56.287 0.007 0.000 0.838 232 K CB 0.000 32.482 32.500 -0.030 0.000 1.064 232 K HN 0.000 nan 8.250 nan 0.000 0.543