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 1y14_1_C DATA FIRST_RESID 46 DATA SEQUENCE ELIALNLSEA RLVIKEALVE RRRAFKRSQK KHXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXTREKELES IDVLLEQTTG GNNKDLKNTM DATA SEQUENCE QYLTNFSRFR DQETVGAVIQ LLKSTGLHPF EVAQLGSLAC DTADEAKTLI DATA SEQUENCE PSLNNKISDD ELERILKELS NLETLY 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 46 E HA 0.000 nan 4.350 nan 0.000 0.291 46 E C 0.000 176.595 176.600 -0.008 0.000 1.382 46 E CA 0.000 56.388 56.400 -0.020 0.000 0.976 46 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 47 L N 1.609 122.812 121.223 -0.033 0.000 2.295 47 L HA 0.404 4.744 4.340 0.000 0.000 0.288 47 L C -0.373 176.511 176.870 0.022 0.000 1.079 47 L CA 0.221 55.062 54.840 0.002 0.000 0.830 47 L CB 0.404 42.413 42.059 -0.084 0.000 1.200 47 L HN 0.384 nan 8.230 nan 0.000 0.438 48 I N 3.643 124.254 120.570 0.068 0.000 2.371 48 I HA 0.508 4.678 4.170 0.000 0.000 0.282 48 I C 0.192 176.378 176.117 0.114 0.000 1.031 48 I CA -0.387 60.953 61.300 0.067 0.000 1.180 48 I CB 1.084 39.109 38.000 0.043 0.000 1.336 48 I HN 0.633 nan 8.210 nan 0.000 0.467 49 A N 7.918 130.828 122.820 0.150 0.000 2.305 49 A HA 0.862 5.182 4.320 0.000 0.000 0.322 49 A C -0.543 177.112 177.584 0.118 0.000 1.187 49 A CA -0.464 51.679 52.037 0.176 0.000 0.825 49 A CB 0.900 20.091 19.000 0.319 0.000 1.164 49 A HN 0.687 nan 8.150 nan 0.000 0.498 50 L N 1.997 123.275 121.223 0.092 0.000 2.334 50 L HA 0.430 4.771 4.340 0.000 0.000 0.273 50 L C 0.137 177.060 176.870 0.089 0.000 1.013 50 L CA -1.107 53.782 54.840 0.080 0.000 0.816 50 L CB 1.719 43.818 42.059 0.067 0.000 1.278 50 L HN 0.928 nan 8.230 nan 0.000 0.431 51 N N 1.216 119.975 118.700 0.098 0.000 2.434 51 N HA 0.311 5.051 4.740 0.000 0.000 0.266 51 N C 0.681 176.261 175.510 0.117 0.000 1.223 51 N CA -0.769 52.351 53.050 0.116 0.000 0.972 51 N CB 0.729 39.303 38.487 0.146 0.000 1.207 51 N HN 0.556 nan 8.380 nan 0.000 0.525 52 L N -0.528 120.768 121.223 0.121 0.000 2.013 52 L HA -0.212 4.128 4.340 0.000 0.000 0.212 52 L C 2.054 178.985 176.870 0.101 0.000 1.073 52 L CA 1.528 56.434 54.840 0.111 0.000 0.753 52 L CB -0.744 41.368 42.059 0.089 0.000 0.890 52 L HN 0.591 nan 8.230 nan 0.000 0.432 53 S N -0.397 115.380 115.700 0.128 0.000 2.382 53 S HA -0.176 4.294 4.470 0.000 0.000 0.228 53 S C 1.809 176.474 174.600 0.109 0.000 1.027 53 S CA 1.358 59.638 58.200 0.133 0.000 0.991 53 S CB -0.211 63.143 63.200 0.257 0.000 0.823 53 S HN 0.503 nan 8.310 nan 0.000 0.469 54 E N 1.569 121.832 120.200 0.106 0.000 2.072 54 E HA -0.017 4.334 4.350 0.000 0.000 0.190 54 E C 2.435 179.071 176.600 0.060 0.000 0.982 54 E CA 0.881 57.325 56.400 0.073 0.000 0.803 54 E CB -0.301 29.438 29.700 0.064 0.000 0.755 54 E HN 0.497 nan 8.360 nan 0.000 0.453 55 A N 2.011 124.872 122.820 0.069 0.000 1.908 55 A HA -0.264 4.056 4.320 0.000 0.000 0.218 55 A C 2.160 179.777 177.584 0.054 0.000 1.181 55 A CA 1.857 53.931 52.037 0.061 0.000 0.627 55 A CB -0.577 18.468 19.000 0.075 0.000 0.818 55 A HN 0.131 nan 8.150 nan 0.000 0.445 56 R N -0.317 120.217 120.500 0.057 0.000 2.070 56 R HA -0.084 4.257 4.340 0.000 0.000 0.233 56 R C 2.027 178.345 176.300 0.029 0.000 1.137 56 R CA 1.754 57.880 56.100 0.043 0.000 0.945 56 R CB -0.448 29.873 30.300 0.035 0.000 0.845 56 R HN 0.504 nan 8.270 nan 0.000 0.430 57 L N 0.331 121.573 121.223 0.031 0.000 2.046 57 L HA -0.155 4.185 4.340 0.000 0.000 0.208 57 L C 2.513 179.393 176.870 0.017 0.000 1.077 57 L CA 0.987 55.840 54.840 0.021 0.000 0.747 57 L CB -0.371 41.703 42.059 0.026 0.000 0.896 57 L HN 0.123 nan 8.230 nan 0.000 0.432 58 V N 0.186 120.113 119.914 0.022 0.000 2.343 58 V HA -0.298 3.822 4.120 0.000 0.000 0.247 58 V C 2.294 178.394 176.094 0.010 0.000 1.051 58 V CA 1.821 64.131 62.300 0.016 0.000 1.036 58 V CB -0.263 31.572 31.823 0.021 0.000 0.654 58 V HN 0.318 nan 8.190 nan 0.000 0.451 59 I N -0.434 120.146 120.570 0.016 0.000 2.202 59 I HA -0.229 3.941 4.170 0.000 0.000 0.242 59 I C 2.574 178.693 176.117 0.004 0.000 1.091 59 I CA 1.631 62.938 61.300 0.012 0.000 1.368 59 I CB -0.383 37.630 38.000 0.022 0.000 1.058 59 I HN 0.256 nan 8.210 nan 0.000 0.410 60 K N 1.134 121.537 120.400 0.006 0.000 2.032 60 K HA -0.281 4.039 4.320 0.000 0.000 0.209 60 K C 2.136 178.730 176.600 -0.009 0.000 1.048 60 K CA 1.952 58.238 56.287 -0.001 0.000 0.927 60 K CB -0.133 32.367 32.500 -0.000 0.000 0.712 60 K HN 0.274 nan 8.250 nan 0.000 0.441 61 E N -0.122 120.073 120.200 -0.008 0.000 2.110 61 E HA -0.207 4.143 4.350 0.000 0.000 0.193 61 E C 1.743 178.328 176.600 -0.026 0.000 0.988 61 E CA 1.080 57.471 56.400 -0.015 0.000 0.804 61 E CB -0.134 29.561 29.700 -0.010 0.000 0.745 61 E HN 0.426 nan 8.360 nan 0.000 0.458 62 A N 1.070 123.875 122.820 -0.025 0.000 1.902 62 A HA -0.122 4.198 4.320 0.000 0.000 0.217 62 A C 2.206 179.754 177.584 -0.061 0.000 1.181 62 A CA 1.100 53.114 52.037 -0.039 0.000 0.623 62 A CB -0.519 18.465 19.000 -0.028 0.000 0.818 62 A HN 0.318 nan 8.150 nan 0.000 0.443 63 L N -0.826 120.368 121.223 -0.047 0.000 2.131 63 L HA -0.092 4.248 4.340 0.000 0.000 0.206 63 L C 2.482 179.312 176.870 -0.067 0.000 1.087 63 L CA 0.606 55.411 54.840 -0.058 0.000 0.767 63 L CB -0.510 41.535 42.059 -0.024 0.000 0.917 63 L HN 0.221 nan 8.230 nan 0.000 0.441 64 V N 0.304 120.191 119.914 -0.046 0.000 2.295 64 V HA -0.283 3.837 4.120 0.000 0.000 0.246 64 V C 2.381 178.438 176.094 -0.061 0.000 1.049 64 V CA 1.917 64.193 62.300 -0.039 0.000 1.024 64 V CB -0.466 31.342 31.823 -0.025 0.000 0.648 64 V HN 0.484 nan 8.190 nan 0.000 0.447 65 E N -0.284 119.874 120.200 -0.070 0.000 2.153 65 E HA -0.254 4.096 4.350 0.000 0.000 0.194 65 E C 2.397 178.908 176.600 -0.149 0.000 0.988 65 E CA 1.114 57.463 56.400 -0.085 0.000 0.811 65 E CB -0.217 29.440 29.700 -0.071 0.000 0.746 65 E HN 0.462 nan 8.360 nan 0.000 0.466 66 R N 1.322 121.693 120.500 -0.215 0.000 2.092 66 R HA -0.094 4.246 4.340 0.000 0.000 0.231 66 R C 2.434 178.413 176.300 -0.535 0.000 1.119 66 R CA 0.987 56.823 56.100 -0.439 0.000 0.970 66 R CB -0.036 29.981 30.300 -0.472 0.000 0.864 66 R HN 0.010 nan 8.270 nan 0.000 0.440 67 R N 0.594 120.944 120.500 -0.251 0.000 2.081 67 R HA -0.141 4.199 4.340 0.000 0.000 0.235 67 R C 2.155 178.447 176.300 -0.014 0.000 1.131 67 R CA 1.669 57.730 56.100 -0.065 0.000 0.960 67 R CB -0.084 30.217 30.300 0.001 0.000 0.856 67 R HN 0.233 nan 8.270 nan 0.000 0.436 68 R N -0.144 120.327 120.500 -0.049 0.000 2.081 68 R HA -0.070 4.270 4.340 0.000 0.000 0.235 68 R C 2.385 178.683 176.300 -0.004 0.000 1.131 68 R CA 1.391 57.483 56.100 -0.013 0.000 0.960 68 R CB -0.380 29.905 30.300 -0.024 0.000 0.856 68 R HN 0.253 nan 8.270 nan 0.000 0.436 69 A N 0.971 123.750 122.820 -0.069 0.000 1.902 69 A HA -0.161 4.159 4.320 0.000 0.000 0.217 69 A C 1.836 179.485 177.584 0.108 0.000 1.181 69 A CA 1.220 53.238 52.037 -0.032 0.000 0.623 69 A CB -0.541 18.387 19.000 -0.119 0.000 0.818 69 A HN 0.157 nan 8.150 nan 0.000 0.443 70 F N 0.529 120.483 119.950 0.006 0.000 2.102 70 F HA -0.109 4.418 4.527 -0.000 0.000 0.298 70 F C 2.307 178.112 175.800 0.008 0.000 1.105 70 F CA 1.312 59.316 58.000 0.007 0.000 1.239 70 F CB -0.624 38.380 39.000 0.007 0.000 0.991 70 F HN 0.114 nan 8.300 nan 0.000 0.474 71 K N 0.426 120.952 120.400 0.211 0.000 2.063 71 K HA -0.136 4.185 4.320 0.000 0.000 0.208 71 K C 2.114 178.765 176.600 0.085 0.000 1.048 71 K CA 1.114 57.471 56.287 0.117 0.000 0.928 71 K CB -0.662 31.888 32.500 0.083 0.000 0.713 71 K HN 0.290 nan 8.250 nan 0.000 0.442 72 R N 0.366 120.913 120.500 0.078 0.000 2.120 72 R HA -0.019 4.321 4.340 0.000 0.000 0.234 72 R C 2.337 178.673 176.300 0.059 0.000 1.123 72 R CA 1.241 57.375 56.100 0.057 0.000 0.975 72 R CB -0.113 30.213 30.300 0.044 0.000 0.866 72 R HN 0.097 nan 8.270 nan 0.000 0.446 73 S N 0.533 116.283 115.700 0.083 0.000 2.406 73 S HA -0.075 4.395 4.470 0.000 0.000 0.224 73 S C 0.901 175.531 174.600 0.049 0.000 1.030 73 S CA -0.000 58.242 58.200 0.070 0.000 0.958 73 S CB 0.068 63.329 63.200 0.100 0.000 0.811 73 S HN 0.331 nan 8.310 nan 0.000 0.489 74 Q N 2.408 122.239 119.800 0.052 0.000 2.369 74 Q HA -0.074 4.266 4.340 0.000 0.000 0.295 74 Q C -0.445 175.571 176.000 0.027 0.000 1.075 74 Q CA 0.076 55.895 55.803 0.027 0.000 0.941 74 Q CB 0.463 29.219 28.738 0.029 0.000 1.260 74 Q HN 0.123 nan 8.270 nan 0.000 0.417 75 K N 3.302 123.714 120.400 0.020 0.000 2.412 75 K HA 0.167 4.487 4.320 0.000 0.000 0.281 75 K C -0.446 176.180 176.600 0.043 0.000 1.027 75 K CA -0.162 56.139 56.287 0.024 0.000 0.989 75 K CB 0.337 32.849 32.500 0.019 0.000 0.935 75 K HN 0.356 nan 8.250 nan 0.000 0.475 76 K N 2.216 122.642 120.400 0.043 0.000 2.126 76 K HA 0.319 4.640 4.320 0.000 0.000 0.257 76 K C 0.185 176.868 176.600 0.138 0.000 1.007 76 K CA -0.228 56.099 56.287 0.068 0.000 0.928 76 K CB 0.637 33.165 32.500 0.046 0.000 1.013 76 K HN 0.914 nan 8.250 nan 0.000 0.473 119 R N -0.005 120.444 120.500 -0.086 0.000 2.275 119 R HA 0.139 4.480 4.340 0.000 0.000 0.199 119 R C 1.209 177.476 176.300 -0.055 0.000 0.989 119 R CA 1.050 57.079 56.100 -0.118 0.000 1.016 119 R CB -0.072 30.143 30.300 -0.142 0.000 0.918 119 R HN 0.618 nan 8.270 nan 0.000 0.473 120 E N 0.335 120.520 120.200 -0.024 0.000 2.140 120 E HA -0.080 4.270 4.350 0.000 0.000 0.191 120 E C 1.416 178.007 176.600 -0.014 0.000 0.973 120 E CA 0.678 57.071 56.400 -0.013 0.000 0.829 120 E CB -0.008 29.692 29.700 -0.001 0.000 0.781 120 E HN 0.040 nan 8.360 nan 0.000 0.466 121 K N 1.054 121.444 120.400 -0.017 0.000 2.283 121 K HA -0.125 4.195 4.320 0.000 0.000 0.202 121 K C 1.479 178.068 176.600 -0.020 0.000 1.048 121 K CA 0.771 57.049 56.287 -0.015 0.000 0.948 121 K CB 0.215 32.706 32.500 -0.014 0.000 0.742 121 K HN 0.040 nan 8.250 nan 0.000 0.458 122 E N 1.095 121.276 120.200 -0.033 0.000 2.017 122 E HA -0.138 4.212 4.350 0.000 0.000 0.193 122 E C 2.168 178.757 176.600 -0.018 0.000 0.997 122 E CA 0.931 57.309 56.400 -0.036 0.000 0.804 122 E CB -0.246 29.417 29.700 -0.061 0.000 0.757 122 E HN 0.314 nan 8.360 nan 0.000 0.448 123 L N 0.731 121.945 121.223 -0.014 0.000 2.127 123 L HA -0.213 4.127 4.340 0.000 0.000 0.211 123 L C 2.433 179.305 176.870 0.003 0.000 1.089 123 L CA 1.262 56.102 54.840 -0.001 0.000 0.757 123 L CB -0.349 41.711 42.059 0.002 0.000 0.899 123 L HN 0.155 nan 8.230 nan 0.000 0.434 124 E N -0.565 119.635 120.200 -0.000 0.000 2.046 124 E HA -0.134 4.216 4.350 0.000 0.000 0.190 124 E C 2.371 178.973 176.600 0.004 0.000 0.982 124 E CA 1.149 57.550 56.400 0.003 0.000 0.800 124 E CB 0.079 29.780 29.700 0.001 0.000 0.756 124 E HN 0.318 nan 8.360 nan 0.000 0.449 125 S N 0.909 116.609 115.700 -0.000 0.000 2.370 125 S HA -0.157 4.313 4.470 0.000 0.000 0.226 125 S C 2.017 176.620 174.600 0.006 0.000 1.033 125 S CA 0.880 59.080 58.200 0.001 0.000 1.011 125 S CB -0.204 62.992 63.200 -0.005 0.000 0.852 125 S HN 0.206 nan 8.310 nan 0.000 0.457 126 I N 1.582 122.155 120.570 0.005 0.000 2.163 126 I HA -0.224 3.947 4.170 0.000 0.000 0.243 126 I C 2.103 178.230 176.117 0.017 0.000 1.085 126 I CA 1.235 62.542 61.300 0.012 0.000 1.347 126 I CB -0.497 37.511 38.000 0.014 0.000 1.044 126 I HN 0.161 nan 8.210 nan 0.000 0.408 127 D N 0.513 120.922 120.400 0.016 0.000 2.123 127 D HA -0.138 4.502 4.640 0.000 0.000 0.196 127 D C 2.328 178.639 176.300 0.019 0.000 0.992 127 D CA 1.161 55.172 54.000 0.018 0.000 0.833 127 D CB -0.238 40.571 40.800 0.016 0.000 0.954 127 D HN 0.137 nan 8.370 nan 0.000 0.455 128 V N 0.742 120.666 119.914 0.017 0.000 2.307 128 V HA -0.193 3.927 4.120 0.000 0.000 0.245 128 V C 2.458 178.568 176.094 0.026 0.000 1.045 128 V CA 0.978 63.290 62.300 0.020 0.000 1.024 128 V CB -0.496 31.336 31.823 0.015 0.000 0.651 128 V HN 0.147 nan 8.190 nan 0.000 0.449 129 L N -0.168 121.069 121.223 0.023 0.000 2.013 129 L HA -0.186 4.154 4.340 0.000 0.000 0.212 129 L C 2.229 179.122 176.870 0.038 0.000 1.073 129 L CA 1.957 56.813 54.840 0.027 0.000 0.753 129 L CB -0.619 41.450 42.059 0.017 0.000 0.890 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 L N -0.976 120.267 121.223 0.034 0.000 2.046 130 L HA -0.222 4.118 4.340 0.000 0.000 0.208 130 L C 2.501 179.400 176.870 0.049 0.000 1.077 130 L CA 1.524 56.388 54.840 0.040 0.000 0.747 130 L CB -0.684 41.395 42.059 0.033 0.000 0.896 130 L HN 0.352 nan 8.230 nan 0.000 0.432 131 E N -0.144 120.080 120.200 0.040 0.000 2.085 131 E HA -0.281 4.069 4.350 0.000 0.000 0.194 131 E C 2.214 178.845 176.600 0.052 0.000 0.994 131 E CA 1.271 57.693 56.400 0.038 0.000 0.801 131 E CB -0.079 29.637 29.700 0.027 0.000 0.743 131 E HN 0.557 nan 8.360 nan 0.000 0.453 132 Q N -0.646 119.194 119.800 0.066 0.000 2.311 132 Q HA -0.056 4.284 4.340 0.000 0.000 0.203 132 Q C 1.888 177.997 176.000 0.182 0.000 0.954 132 Q CA 1.554 57.415 55.803 0.097 0.000 0.885 132 Q CB 0.420 29.212 28.738 0.089 0.000 0.963 132 Q HN 0.340 nan 8.270 nan 0.000 0.471 133 T N -4.327 110.328 114.554 0.169 0.000 2.971 133 T HA 0.161 4.511 4.350 0.000 0.000 0.252 133 T C 0.834 175.669 174.700 0.226 0.000 1.022 133 T CA -0.181 62.069 62.100 0.251 0.000 0.980 133 T CB 0.556 69.480 68.868 0.093 0.000 1.044 133 T HN -0.139 nan 8.240 nan 0.000 0.501 134 T N 1.147 115.780 114.554 0.131 0.000 2.952 134 T HA 0.581 4.931 4.350 0.000 0.000 0.286 134 T C 1.161 175.903 174.700 0.071 0.000 1.024 134 T CA -0.364 61.793 62.100 0.096 0.000 1.029 134 T CB 1.439 70.344 68.868 0.061 0.000 1.094 134 T HN 0.210 nan 8.240 nan 0.000 0.515 135 G N -0.182 108.652 108.800 0.056 0.000 3.302 135 G HA2 0.316 4.276 3.960 0.000 0.000 0.220 135 G HA3 0.316 4.276 3.960 0.000 0.000 0.220 135 G C 1.378 176.292 174.900 0.023 0.000 1.297 135 G CA 0.244 45.365 45.100 0.034 0.000 1.213 135 G HN 1.240 nan 8.290 nan 0.000 0.508 136 G N 1.042 109.857 108.800 0.026 0.000 2.771 136 G HA2 -0.459 3.501 3.960 0.000 0.000 0.239 136 G HA3 -0.459 3.501 3.960 0.000 0.000 0.239 136 G C 1.179 176.089 174.900 0.016 0.000 1.087 136 G CA 1.092 46.203 45.100 0.019 0.000 0.712 136 G HN 1.024 nan 8.290 nan 0.000 0.541 137 N N -0.085 118.624 118.700 0.014 0.000 2.279 137 N HA 0.151 4.891 4.740 0.000 0.000 0.226 137 N C 0.415 175.932 175.510 0.012 0.000 1.126 137 N CA -0.003 53.054 53.050 0.011 0.000 0.846 137 N CB 0.128 38.620 38.487 0.008 0.000 1.050 137 N HN 0.244 nan 8.380 nan 0.000 0.502 138 N N 2.081 120.791 118.700 0.016 0.000 2.968 138 N HA 0.020 4.760 4.740 0.000 0.000 0.271 138 N C 0.496 176.015 175.510 0.014 0.000 1.174 138 N CA -0.096 52.963 53.050 0.015 0.000 1.096 138 N CB 0.751 39.251 38.487 0.021 0.000 1.403 138 N HN 0.393 nan 8.380 nan 0.000 0.522 139 K N 0.709 121.115 120.400 0.009 0.000 2.148 139 K HA -0.006 4.314 4.320 0.000 0.000 0.204 139 K C 0.948 177.551 176.600 0.006 0.000 1.050 139 K CA 0.986 57.279 56.287 0.009 0.000 0.942 139 K CB 0.200 32.703 32.500 0.005 0.000 0.724 139 K HN 0.093 nan 8.250 nan 0.000 0.446 140 D N 0.978 121.378 120.400 -0.000 0.000 2.104 140 D HA -0.157 4.483 4.640 0.000 0.000 0.194 140 D C 1.779 178.079 176.300 0.000 0.000 0.994 140 D CA 1.079 55.074 54.000 -0.008 0.000 0.830 140 D CB -0.344 40.448 40.800 -0.013 0.000 0.959 140 D HN 0.141 nan 8.370 nan 0.000 0.452 141 L N 1.170 122.398 121.223 0.010 0.000 2.056 141 L HA -0.126 4.214 4.340 0.000 0.000 0.207 141 L C 1.912 178.799 176.870 0.029 0.000 1.078 141 L CA 1.741 56.592 54.840 0.019 0.000 0.749 141 L CB -0.357 41.715 42.059 0.021 0.000 0.901 141 L HN -0.111 nan 8.230 nan 0.000 0.433 142 K N -0.412 120.004 120.400 0.027 0.000 2.032 142 K HA -0.183 4.137 4.320 0.000 0.000 0.209 142 K C 1.937 178.564 176.600 0.044 0.000 1.048 142 K CA 2.044 58.351 56.287 0.033 0.000 0.927 142 K CB -0.443 32.073 32.500 0.028 0.000 0.712 142 K HN 0.471 nan 8.250 nan 0.000 0.441 143 N N -0.109 118.612 118.700 0.036 0.000 2.104 143 N HA -0.138 4.603 4.740 0.000 0.000 0.190 143 N C 1.693 177.250 175.510 0.078 0.000 1.024 143 N CA 1.583 54.661 53.050 0.047 0.000 0.853 143 N CB -0.072 38.422 38.487 0.011 0.000 1.008 143 N HN 0.130 nan 8.380 nan 0.000 0.424 144 T N 1.322 115.908 114.554 0.054 0.000 2.684 144 T HA -0.135 4.215 4.350 0.000 0.000 0.267 144 T C 1.925 176.719 174.700 0.156 0.000 1.036 144 T CA 1.071 63.225 62.100 0.089 0.000 1.148 144 T CB -0.127 68.769 68.868 0.045 0.000 0.863 144 T HN 0.204 nan 8.240 nan 0.000 0.436 145 M N 1.628 121.288 119.600 0.101 0.000 2.080 145 M HA -0.147 4.333 4.480 0.000 0.000 0.260 145 M C 2.427 178.785 176.300 0.097 0.000 1.068 145 M CA 1.683 57.035 55.300 0.086 0.000 1.109 145 M CB -1.284 31.348 32.600 0.054 0.000 1.342 145 M HN 0.447 nan 8.290 nan 0.000 0.405 146 Q N -0.814 119.051 119.800 0.109 0.000 2.079 146 Q HA -0.204 4.137 4.340 0.000 0.000 0.200 146 Q C 2.116 178.217 176.000 0.167 0.000 0.974 146 Q CA 1.632 57.499 55.803 0.107 0.000 0.840 146 Q CB -0.877 27.922 28.738 0.102 0.000 0.898 146 Q HN 0.559 nan 8.270 nan 0.000 0.430 147 Y N 2.221 122.582 120.300 0.102 0.000 2.097 147 Y HA -0.217 4.333 4.550 0.000 0.000 0.282 147 Y C 1.980 178.015 175.900 0.224 0.000 1.152 147 Y CA 1.489 59.692 58.100 0.173 0.000 1.136 147 Y CB -0.321 38.170 38.460 0.052 0.000 0.975 147 Y HN -0.027 nan 8.280 nan 0.000 0.498 148 L N -0.855 120.452 121.223 0.141 0.000 2.083 148 L HA -0.236 4.105 4.340 0.000 0.000 0.209 148 L C 2.282 179.142 176.870 -0.017 0.000 1.083 148 L CA 1.797 56.656 54.840 0.031 0.000 0.752 148 L CB -0.952 41.168 42.059 0.102 0.000 0.899 148 L HN 0.247 nan 8.230 nan 0.000 0.433 149 T N -0.608 113.945 114.554 -0.001 0.000 2.821 149 T HA -0.100 4.250 4.350 0.000 0.000 0.267 149 T C 1.664 176.308 174.700 -0.094 0.000 1.046 149 T CA 1.183 63.255 62.100 -0.047 0.000 1.139 149 T CB -0.155 68.693 68.868 -0.032 0.000 0.871 149 T HN 0.293 nan 8.240 nan 0.000 0.454 150 N N 0.329 118.975 118.700 -0.090 0.000 2.376 150 N HA 0.100 4.840 4.740 0.000 0.000 0.177 150 N C 0.706 175.931 175.510 -0.475 0.000 1.024 150 N CA 0.674 53.577 53.050 -0.245 0.000 0.893 150 N CB -0.085 38.261 38.487 -0.236 0.000 0.980 150 N HN 0.383 nan 8.380 nan 0.000 0.439 151 F N 0.029 119.784 119.950 -0.325 0.000 2.682 151 F HA 0.320 4.846 4.527 -0.001 0.000 0.308 151 F C 0.560 176.212 175.800 -0.246 0.000 1.093 151 F CA -0.349 57.451 58.000 -0.334 0.000 1.244 151 F CB 0.277 38.932 39.000 -0.575 0.000 1.052 151 F HN -0.335 nan 8.300 nan 0.000 0.573 152 S N 1.275 116.930 115.700 -0.075 0.000 2.455 152 S HA 0.135 4.605 4.470 0.000 0.000 0.278 152 S C 1.517 176.024 174.600 -0.155 0.000 1.216 152 S CA -0.392 57.764 58.200 -0.073 0.000 1.055 152 S CB 0.974 64.149 63.200 -0.042 0.000 0.939 152 S HN 0.334 nan 8.310 nan 0.000 0.494 153 R N 2.553 122.873 120.500 -0.300 0.000 2.153 153 R HA 0.071 4.411 4.340 0.000 0.000 0.218 153 R C -0.674 175.178 176.300 -0.747 0.000 1.072 153 R CA 0.947 56.676 56.100 -0.618 0.000 0.990 153 R CB 0.161 29.867 30.300 -0.990 0.000 0.889 153 R HN 0.569 nan 8.270 nan 0.000 0.452 154 F N 0.229 120.198 119.950 0.032 0.000 2.403 154 F HA 0.441 4.968 4.527 0.000 0.000 0.355 154 F C 0.840 176.644 175.800 0.007 0.000 1.119 154 F CA -0.999 57.018 58.000 0.028 0.000 1.007 154 F CB 1.670 40.685 39.000 0.025 0.000 1.194 154 F HN -0.236 nan 8.300 nan 0.000 0.443 155 R N 0.859 121.429 120.500 0.117 0.000 2.240 155 R HA 0.032 4.372 4.340 0.000 0.000 0.203 155 R C -0.150 176.169 176.300 0.032 0.000 1.011 155 R CA 0.497 56.612 56.100 0.026 0.000 1.007 155 R CB -0.131 30.124 30.300 -0.075 0.000 0.911 155 R HN 0.638 nan 8.270 nan 0.000 0.468 156 D N -0.323 120.116 120.400 0.064 0.000 2.350 156 D HA 0.020 4.660 4.640 0.000 0.000 0.238 156 D C 0.283 176.609 176.300 0.043 0.000 0.989 156 D CA -0.603 53.421 54.000 0.040 0.000 0.921 156 D CB 1.819 42.640 40.800 0.035 0.000 1.297 156 D HN -0.303 nan 8.370 nan 0.000 0.490 157 Q N 0.480 120.294 119.800 0.025 0.000 2.135 157 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 157 Q C 1.324 177.330 176.000 0.009 0.000 0.981 157 Q CA 2.004 57.818 55.803 0.017 0.000 0.856 157 Q CB -0.104 28.640 28.738 0.009 0.000 0.902 157 Q HN 0.518 nan 8.270 nan 0.000 0.425 158 E N -0.724 119.482 120.200 0.010 0.000 2.023 158 E HA -0.157 4.193 4.350 0.000 0.000 0.196 158 E C 2.045 178.639 176.600 -0.009 0.000 1.003 158 E CA 2.052 58.453 56.400 0.002 0.000 0.809 158 E CB -0.774 28.931 29.700 0.008 0.000 0.755 158 E HN 0.384 nan 8.360 nan 0.000 0.449 159 T N 0.479 115.038 114.554 0.010 0.000 2.684 159 T HA -0.140 4.210 4.350 0.000 0.000 0.267 159 T C 2.046 176.692 174.700 -0.090 0.000 1.036 159 T CA 1.369 63.465 62.100 -0.008 0.000 1.148 159 T CB -0.461 68.462 68.868 0.091 0.000 0.863 159 T HN -0.046 nan 8.240 nan 0.000 0.436 160 V N 1.460 121.358 119.914 -0.027 0.000 2.332 160 V HA -0.132 3.989 4.120 0.000 0.000 0.248 160 V C 2.873 178.915 176.094 -0.086 0.000 1.055 160 V CA 2.006 64.273 62.300 -0.055 0.000 1.038 160 V CB -1.363 30.479 31.823 0.032 0.000 0.651 160 V HN 0.624 nan 8.190 nan 0.000 0.450 161 G N -0.543 108.226 108.800 -0.052 0.000 2.422 161 G HA2 -0.213 3.747 3.960 0.000 0.000 0.218 161 G HA3 -0.213 3.747 3.960 0.000 0.000 0.218 161 G C 1.751 176.608 174.900 -0.071 0.000 1.146 161 G CA 1.034 46.106 45.100 -0.048 0.000 0.769 161 G HN 0.616 nan 8.290 nan 0.000 0.547 162 A N 0.037 122.803 122.820 -0.090 0.000 1.930 162 A HA 0.123 4.443 4.320 0.000 0.000 0.217 162 A C 2.592 180.087 177.584 -0.149 0.000 1.175 162 A CA 1.692 53.668 52.037 -0.101 0.000 0.627 162 A CB -0.534 18.410 19.000 -0.093 0.000 0.815 162 A HN 0.243 nan 8.150 nan 0.000 0.443 163 V N 0.243 120.009 119.914 -0.248 0.000 2.343 163 V HA -0.259 3.861 4.120 0.000 0.000 0.247 163 V C 2.414 178.407 176.094 -0.169 0.000 1.051 163 V CA 2.033 64.141 62.300 -0.319 0.000 1.036 163 V CB -0.641 30.803 31.823 -0.632 0.000 0.654 163 V HN 0.579 nan 8.190 nan 0.000 0.451 164 I N -0.377 120.121 120.570 -0.120 0.000 2.226 164 I HA -0.312 3.858 4.170 0.000 0.000 0.245 164 I C 2.625 178.712 176.117 -0.050 0.000 1.100 164 I CA 1.799 63.062 61.300 -0.061 0.000 1.374 164 I CB -0.373 37.604 38.000 -0.039 0.000 1.057 164 I HN 0.378 nan 8.210 nan 0.000 0.413 165 Q N 0.848 120.615 119.800 -0.055 0.000 2.050 165 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 165 Q C 2.322 178.298 176.000 -0.040 0.000 0.980 165 Q CA 1.797 57.575 55.803 -0.042 0.000 0.840 165 Q CB -0.124 28.589 28.738 -0.041 0.000 0.898 165 Q HN 0.405 nan 8.270 nan 0.000 0.424 166 L N 0.530 121.721 121.223 -0.054 0.000 2.012 166 L HA -0.204 4.136 4.340 0.000 0.000 0.210 166 L C 2.011 178.863 176.870 -0.030 0.000 1.073 166 L CA 1.788 56.601 54.840 -0.045 0.000 0.748 166 L CB -0.511 41.511 42.059 -0.062 0.000 0.891 166 L HN 0.323 nan 8.230 nan 0.000 0.431 167 L N -0.960 120.244 121.223 -0.032 0.000 2.109 167 L HA -0.175 4.166 4.340 0.000 0.000 0.207 167 L C 2.599 179.466 176.870 -0.004 0.000 1.086 167 L CA 1.191 56.025 54.840 -0.010 0.000 0.760 167 L CB -0.536 41.522 42.059 -0.001 0.000 0.910 167 L HN 0.267 nan 8.230 nan 0.000 0.437 168 K N 0.105 120.498 120.400 -0.013 0.000 2.097 168 K HA -0.115 4.205 4.320 0.000 0.000 0.205 168 K C 2.045 178.637 176.600 -0.013 0.000 1.050 168 K CA 1.546 57.825 56.287 -0.013 0.000 0.938 168 K CB -0.111 32.377 32.500 -0.019 0.000 0.718 168 K HN 0.318 nan 8.250 nan 0.000 0.442 169 S N 0.285 115.976 115.700 -0.014 0.000 2.653 169 S HA -0.077 4.393 4.470 0.000 0.000 0.233 169 S C 1.556 176.152 174.600 -0.006 0.000 0.970 169 S CA 1.195 59.388 58.200 -0.012 0.000 0.947 169 S CB -0.482 62.710 63.200 -0.013 0.000 0.771 169 S HN 0.371 nan 8.310 nan 0.000 0.538 170 T N -3.577 110.975 114.554 -0.003 0.000 3.015 170 T HA 0.465 4.816 4.350 0.000 0.000 0.250 170 T C 1.703 176.406 174.700 0.005 0.000 1.057 170 T CA 0.750 62.852 62.100 0.004 0.000 1.066 170 T CB -0.405 68.469 68.868 0.011 0.000 0.959 170 T HN 1.154 nan 8.240 nan 0.000 0.488 171 G N 1.490 110.290 108.800 -0.000 0.000 2.162 171 G HA2 -0.213 3.747 3.960 0.000 0.000 0.260 171 G HA3 -0.213 3.747 3.960 0.000 0.000 0.260 171 G C 0.013 174.917 174.900 0.006 0.000 0.976 171 G CA 0.330 45.428 45.100 -0.004 0.000 0.655 171 G HN 0.650 nan 8.290 nan 0.000 0.533 172 L N 0.476 121.711 121.223 0.021 0.000 2.472 172 L HA 0.355 4.695 4.340 0.000 0.000 0.260 172 L C 1.468 178.375 176.870 0.061 0.000 1.209 172 L CA -1.007 53.863 54.840 0.050 0.000 0.817 172 L CB 0.353 42.448 42.059 0.060 0.000 1.106 172 L HN 0.289 nan 8.230 nan 0.000 0.479 173 H N 2.046 121.103 119.070 -0.021 0.000 2.732 173 H HA 0.088 4.644 4.556 0.000 0.000 0.351 173 H C -1.960 173.350 175.328 -0.031 0.000 1.090 173 H CA -1.792 54.219 56.048 -0.062 0.000 1.431 173 H CB 1.662 31.370 29.762 -0.090 0.000 1.447 173 H HN 0.271 nan 8.280 nan 0.000 0.582 174 P HA -0.194 nan 4.420 nan 0.000 0.216 174 P C 1.442 178.998 177.300 0.427 0.000 1.154 174 P CA 1.690 64.859 63.100 0.116 0.000 0.865 174 P CB -0.123 31.529 31.700 -0.080 0.000 0.789 175 F N -0.454 119.775 119.950 0.464 0.000 2.269 175 F HA -0.155 4.372 4.527 0.001 0.000 0.301 175 F C 2.117 177.970 175.800 0.089 0.000 1.082 175 F CA 0.628 58.728 58.000 0.168 0.000 1.360 175 F CB -0.351 38.639 39.000 -0.017 0.000 1.041 175 F HN 0.070 nan 8.300 nan 0.000 0.512 176 E N -0.084 120.295 120.200 0.298 0.000 2.140 176 E HA -0.089 4.261 4.350 0.000 0.000 0.191 176 E C 2.218 178.903 176.600 0.142 0.000 0.973 176 E CA 0.615 57.114 56.400 0.166 0.000 0.829 176 E CB -0.095 29.680 29.700 0.126 0.000 0.781 176 E HN 0.149 nan 8.360 nan 0.000 0.466 177 V N 1.804 121.809 119.914 0.152 0.000 2.295 177 V HA -0.274 3.847 4.120 0.000 0.000 0.246 177 V C 2.390 178.553 176.094 0.116 0.000 1.049 177 V CA 1.947 64.312 62.300 0.109 0.000 1.024 177 V CB -0.714 31.161 31.823 0.087 0.000 0.648 177 V HN 0.308 nan 8.190 nan 0.000 0.447 178 A N -0.452 122.456 122.820 0.146 0.000 1.877 178 A HA -0.300 4.020 4.320 0.000 0.000 0.216 178 A C 2.183 179.834 177.584 0.112 0.000 1.186 178 A CA 2.090 54.206 52.037 0.130 0.000 0.620 178 A CB -0.522 18.565 19.000 0.145 0.000 0.822 178 A HN 0.647 nan 8.150 nan 0.000 0.443 179 Q N -1.178 118.684 119.800 0.105 0.000 2.084 179 Q HA -0.113 4.227 4.340 0.000 0.000 0.202 179 Q C 1.967 178.022 176.000 0.091 0.000 0.978 179 Q CA 1.203 57.055 55.803 0.082 0.000 0.844 179 Q CB -0.311 28.465 28.738 0.064 0.000 0.898 179 Q HN 0.470 nan 8.270 nan 0.000 0.426 180 L N 0.283 121.563 121.223 0.096 0.000 2.191 180 L HA -0.036 4.304 4.340 0.000 0.000 0.212 180 L C 2.043 178.990 176.870 0.128 0.000 1.103 180 L CA 1.793 56.690 54.840 0.096 0.000 0.769 180 L CB -0.853 41.255 42.059 0.082 0.000 0.908 180 L HN 0.240 nan 8.230 nan 0.000 0.438 181 G N -2.960 105.924 108.800 0.140 0.000 2.813 181 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 181 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 181 G C 1.387 176.442 174.900 0.259 0.000 1.150 181 G CA 0.740 45.965 45.100 0.208 0.000 0.785 181 G HN 0.440 nan 8.290 nan 0.000 0.535 182 S N -0.311 115.488 115.700 0.165 0.000 2.620 182 S HA 0.265 4.735 4.470 0.000 0.000 0.234 182 S C 0.722 175.378 174.600 0.092 0.000 1.064 182 S CA -0.378 57.897 58.200 0.124 0.000 0.920 182 S CB 0.093 63.355 63.200 0.103 0.000 0.826 182 S HN 0.120 nan 8.310 nan 0.000 0.557 183 L N 2.895 124.170 121.223 0.087 0.000 2.385 183 L HA 0.416 4.756 4.340 0.000 0.000 0.281 183 L C 0.227 177.139 176.870 0.071 0.000 1.106 183 L CA -0.696 54.186 54.840 0.071 0.000 0.856 183 L CB 0.327 42.422 42.059 0.060 0.000 1.186 183 L HN 0.175 nan 8.230 nan 0.000 0.453 184 A N 3.875 126.727 122.820 0.053 0.000 2.450 184 A HA 0.418 4.738 4.320 0.000 0.000 0.255 184 A C -0.257 177.355 177.584 0.046 0.000 1.096 184 A CA -0.195 51.870 52.037 0.046 0.000 0.778 184 A CB 0.143 19.150 19.000 0.012 0.000 1.031 184 A HN 0.790 nan 8.150 nan 0.000 0.494 185 C N 1.952 121.282 119.300 0.050 0.000 2.547 185 C HA 0.456 4.916 4.460 0.000 0.000 0.313 185 C C 0.716 175.728 174.990 0.037 0.000 1.191 185 C CA -0.561 58.482 59.018 0.041 0.000 1.474 185 C CB 1.719 29.485 27.740 0.043 0.000 2.081 185 C HN 0.979 nan 8.230 nan 0.000 0.476 186 D N 0.580 120.997 120.400 0.028 0.000 2.240 186 D HA 0.050 4.690 4.640 0.000 0.000 0.206 186 D C 1.101 177.414 176.300 0.023 0.000 0.963 186 D CA 1.232 55.246 54.000 0.024 0.000 0.863 186 D CB 0.331 41.142 40.800 0.017 0.000 0.973 186 D HN 0.779 nan 8.370 nan 0.000 0.501 187 T N -3.542 111.025 114.554 0.023 0.000 2.901 187 T HA 0.672 5.022 4.350 0.000 0.000 0.293 187 T C 1.051 175.765 174.700 0.022 0.000 1.084 187 T CA -0.347 61.765 62.100 0.020 0.000 1.008 187 T CB 2.074 70.952 68.868 0.016 0.000 1.170 187 T HN -0.146 nan 8.240 nan 0.000 0.509 188 A N 0.490 123.322 122.820 0.020 0.000 1.902 188 A HA -0.044 4.277 4.320 0.000 0.000 0.217 188 A C 1.889 179.485 177.584 0.019 0.000 1.181 188 A CA 2.249 54.298 52.037 0.020 0.000 0.623 188 A CB -1.332 17.679 19.000 0.018 0.000 0.818 188 A HN 1.016 nan 8.150 nan 0.000 0.443 189 D N -0.692 119.718 120.400 0.016 0.000 2.117 189 D HA -0.207 4.433 4.640 0.000 0.000 0.197 189 D C 1.955 178.265 176.300 0.016 0.000 0.987 189 D CA 1.624 55.633 54.000 0.015 0.000 0.829 189 D CB -0.139 40.669 40.800 0.013 0.000 0.961 189 D HN 0.637 nan 8.370 nan 0.000 0.460 190 E N -0.371 119.840 120.200 0.018 0.000 2.031 190 E HA -0.228 4.122 4.350 0.000 0.000 0.193 190 E C 2.044 178.657 176.600 0.023 0.000 0.994 190 E CA 1.173 57.584 56.400 0.020 0.000 0.800 190 E CB -0.262 29.451 29.700 0.021 0.000 0.752 190 E HN 0.309 nan 8.360 nan 0.000 0.447 191 A N 1.288 124.123 122.820 0.026 0.000 1.883 191 A HA -0.222 4.098 4.320 0.000 0.000 0.217 191 A C 2.088 179.688 177.584 0.027 0.000 1.186 191 A CA 1.879 53.935 52.037 0.031 0.000 0.624 191 A CB -0.453 18.568 19.000 0.035 0.000 0.822 191 A HN 0.188 nan 8.150 nan 0.000 0.444 192 K N -1.041 119.373 120.400 0.023 0.000 2.148 192 K HA -0.072 4.248 4.320 0.000 0.000 0.204 192 K C 2.006 178.617 176.600 0.017 0.000 1.050 192 K CA 1.596 57.895 56.287 0.020 0.000 0.942 192 K CB -0.288 32.222 32.500 0.017 0.000 0.724 192 K HN 0.500 nan 8.250 nan 0.000 0.446 193 T N 1.774 116.337 114.554 0.016 0.000 2.812 193 T HA -0.010 4.340 4.350 0.000 0.000 0.264 193 T C 1.804 176.511 174.700 0.013 0.000 1.042 193 T CA 0.817 62.925 62.100 0.013 0.000 1.140 193 T CB -0.013 68.862 68.868 0.012 0.000 0.870 193 T HN 0.105 nan 8.240 nan 0.000 0.445 194 L N 0.181 121.414 121.223 0.016 0.000 2.313 194 L HA 0.256 4.596 4.340 0.000 0.000 0.214 194 L C 0.614 177.493 176.870 0.016 0.000 1.119 194 L CA 0.872 55.722 54.840 0.016 0.000 0.809 194 L CB -0.098 41.974 42.059 0.021 0.000 0.933 194 L HN 0.230 nan 8.230 nan 0.000 0.449 195 I N 0.536 121.118 120.570 0.020 0.000 2.833 195 I HA 0.153 4.323 4.170 0.000 0.000 0.286 195 I C -1.483 174.645 176.117 0.018 0.000 1.287 195 I CA -1.256 60.057 61.300 0.022 0.000 1.046 195 I CB 1.116 39.136 38.000 0.033 0.000 1.612 195 I HN -0.163 nan 8.210 nan 0.000 0.585 196 P HA -0.253 nan 4.420 nan 0.000 0.218 196 P C 1.462 178.768 177.300 0.010 0.000 1.147 196 P CA 1.591 64.697 63.100 0.010 0.000 0.827 196 P CB 0.100 31.804 31.700 0.006 0.000 0.778 197 S N -1.213 114.493 115.700 0.009 0.000 2.515 197 S HA -0.020 4.450 4.470 0.000 0.000 0.231 197 S C 1.974 176.582 174.600 0.014 0.000 0.987 197 S CA 0.368 58.571 58.200 0.006 0.000 0.936 197 S CB -1.340 61.858 63.200 -0.005 0.000 0.766 197 S HN 0.125 nan 8.310 nan 0.000 0.528 198 L N 1.007 122.242 121.223 0.020 0.000 2.270 198 L HA -0.002 4.339 4.340 0.000 0.000 0.210 198 L C 2.482 179.364 176.870 0.019 0.000 1.104 198 L CA 0.296 55.150 54.840 0.024 0.000 0.804 198 L CB -0.736 41.340 42.059 0.029 0.000 0.937 198 L HN 0.291 nan 8.230 nan 0.000 0.450 199 N N 2.014 120.723 118.700 0.015 0.000 2.157 199 N HA -0.253 4.487 4.740 0.000 0.000 0.198 199 N C 0.718 176.235 175.510 0.012 0.000 0.987 199 N CA 2.236 55.293 53.050 0.013 0.000 0.899 199 N CB -0.543 37.950 38.487 0.010 0.000 1.077 199 N HN 0.514 nan 8.380 nan 0.000 0.586 200 N N -0.212 118.495 118.700 0.012 0.000 2.914 200 N HA 0.250 4.990 4.740 0.000 0.000 0.304 200 N C -0.233 175.285 175.510 0.012 0.000 1.727 200 N CA -0.235 52.822 53.050 0.011 0.000 0.986 200 N CB 0.961 39.453 38.487 0.009 0.000 1.297 200 N HN 0.139 nan 8.380 nan 0.000 0.490 201 K N -0.178 120.231 120.400 0.015 0.000 2.567 201 K HA 0.335 4.655 4.320 0.000 0.000 0.218 201 K C -0.525 176.085 176.600 0.017 0.000 1.440 201 K CA 0.032 56.330 56.287 0.017 0.000 0.995 201 K CB 1.344 33.858 32.500 0.023 0.000 1.186 201 K HN 0.341 nan 8.250 nan 0.000 0.593 202 I N 1.090 121.670 120.570 0.016 0.000 2.918 202 I HA 0.166 4.336 4.170 0.000 0.000 0.301 202 I C -1.119 175.007 176.117 0.014 0.000 1.312 202 I CA -0.720 60.590 61.300 0.015 0.000 1.007 202 I CB 2.233 40.244 38.000 0.019 0.000 1.281 202 I HN 0.060 nan 8.210 nan 0.000 0.440 203 S N 3.664 119.371 115.700 0.012 0.000 2.617 203 S HA 0.252 4.723 4.470 0.000 0.000 0.269 203 S C 0.510 175.118 174.600 0.013 0.000 1.292 203 S CA -0.441 57.766 58.200 0.011 0.000 1.010 203 S CB 1.348 64.553 63.200 0.009 0.000 0.944 203 S HN 0.660 nan 8.310 nan 0.000 0.536 204 D N 1.048 121.455 120.400 0.012 0.000 2.123 204 D HA -0.135 4.505 4.640 0.000 0.000 0.196 204 D C 1.337 177.645 176.300 0.013 0.000 0.992 204 D CA 1.364 55.372 54.000 0.013 0.000 0.833 204 D CB -0.368 40.439 40.800 0.012 0.000 0.954 204 D HN 0.654 nan 8.370 nan 0.000 0.455 205 D N 0.375 120.782 120.400 0.011 0.000 2.104 205 D HA -0.167 4.473 4.640 0.000 0.000 0.194 205 D C 1.982 178.288 176.300 0.011 0.000 0.994 205 D CA 1.025 55.031 54.000 0.010 0.000 0.830 205 D CB 0.114 40.919 40.800 0.008 0.000 0.959 205 D HN 0.144 nan 8.370 nan 0.000 0.452 206 E N 0.713 120.920 120.200 0.011 0.000 2.047 206 E HA -0.134 4.216 4.350 0.000 0.000 0.191 206 E C 2.031 178.640 176.600 0.015 0.000 0.987 206 E CA 0.395 56.801 56.400 0.011 0.000 0.799 206 E CB -0.418 29.288 29.700 0.011 0.000 0.752 206 E HN 0.108 nan 8.360 nan 0.000 0.449 207 L N 1.067 122.300 121.223 0.017 0.000 2.046 207 L HA -0.145 4.195 4.340 0.000 0.000 0.208 207 L C 1.921 178.804 176.870 0.022 0.000 1.077 207 L CA 1.892 56.744 54.840 0.021 0.000 0.747 207 L CB -0.592 41.480 42.059 0.023 0.000 0.896 207 L HN 0.111 nan 8.230 nan 0.000 0.432 208 E N -0.189 120.023 120.200 0.019 0.000 2.085 208 E HA -0.288 4.062 4.350 0.000 0.000 0.194 208 E C 2.310 178.922 176.600 0.020 0.000 0.994 208 E CA 1.395 57.807 56.400 0.020 0.000 0.801 208 E CB -0.312 29.398 29.700 0.016 0.000 0.743 208 E HN 0.440 nan 8.360 nan 0.000 0.453 209 R N 1.368 121.878 120.500 0.017 0.000 2.096 209 R HA -0.074 4.266 4.340 0.000 0.000 0.235 209 R C 2.179 178.489 176.300 0.017 0.000 1.127 209 R CA 1.184 57.293 56.100 0.015 0.000 0.968 209 R CB -0.677 29.630 30.300 0.011 0.000 0.861 209 R HN 0.184 nan 8.270 nan 0.000 0.440 210 I N -0.071 120.510 120.570 0.019 0.000 2.233 210 I HA -0.195 3.975 4.170 0.000 0.000 0.243 210 I C 1.605 177.742 176.117 0.033 0.000 1.093 210 I CA 0.616 61.929 61.300 0.021 0.000 1.380 210 I CB -0.255 37.758 38.000 0.022 0.000 1.067 210 I HN 0.134 nan 8.210 nan 0.000 0.413 211 L N 0.907 122.153 121.223 0.038 0.000 2.043 211 L HA -0.240 4.100 4.340 0.000 0.000 0.212 211 L C 2.391 179.292 176.870 0.051 0.000 1.075 211 L CA 1.830 56.700 54.840 0.050 0.000 0.752 211 L CB -0.920 41.165 42.059 0.043 0.000 0.891 211 L HN 0.147 nan 8.230 nan 0.000 0.432 212 K N -0.837 119.586 120.400 0.038 0.000 2.057 212 K HA -0.162 4.158 4.320 0.000 0.000 0.207 212 K C 1.980 178.604 176.600 0.040 0.000 1.049 212 K CA 1.157 57.466 56.287 0.035 0.000 0.931 212 K CB -0.096 32.419 32.500 0.024 0.000 0.714 212 K HN 0.295 nan 8.250 nan 0.000 0.440 213 E N 0.999 121.218 120.200 0.033 0.000 2.072 213 E HA -0.136 4.215 4.350 0.000 0.000 0.191 213 E C 2.176 178.800 176.600 0.040 0.000 0.985 213 E CA 0.880 57.294 56.400 0.025 0.000 0.801 213 E CB -0.206 29.497 29.700 0.006 0.000 0.750 213 E HN 0.294 nan 8.360 nan 0.000 0.452 214 L N 0.693 121.953 121.223 0.062 0.000 2.017 214 L HA -0.171 4.170 4.340 0.000 0.000 0.208 214 L C 2.731 179.737 176.870 0.227 0.000 1.073 214 L CA 1.282 56.200 54.840 0.130 0.000 0.745 214 L CB -0.545 41.618 42.059 0.174 0.000 0.894 214 L HN 0.104 nan 8.230 nan 0.000 0.432 215 S N 0.175 115.965 115.700 0.149 0.000 2.359 215 S HA -0.199 4.271 4.470 0.000 0.000 0.224 215 S C 1.838 176.507 174.600 0.115 0.000 1.035 215 S CA 1.677 59.950 58.200 0.120 0.000 1.018 215 S CB -0.275 62.966 63.200 0.069 0.000 0.876 215 S HN 0.434 nan 8.310 nan 0.000 0.448 216 N N 1.100 119.853 118.700 0.089 0.000 2.364 216 N HA 0.023 4.763 4.740 0.000 0.000 0.183 216 N C 1.481 177.048 175.510 0.096 0.000 1.022 216 N CA 0.836 53.929 53.050 0.071 0.000 0.883 216 N CB -0.364 38.149 38.487 0.044 0.000 0.965 216 N HN 0.463 nan 8.380 nan 0.000 0.438 217 L N 0.535 121.842 121.223 0.141 0.000 2.509 217 L HA 0.105 4.445 4.340 0.000 0.000 0.222 217 L C 0.710 177.796 176.870 0.359 0.000 1.123 217 L CA -0.039 54.900 54.840 0.165 0.000 0.856 217 L CB -0.086 41.980 42.059 0.012 0.000 0.985 217 L HN 0.041 nan 8.230 nan 0.000 0.456 218 E N 1.358 121.781 120.200 0.371 0.000 2.606 218 E HA -0.065 4.285 4.350 0.000 0.000 0.248 218 E C -0.192 176.490 176.600 0.137 0.000 1.005 218 E CA -0.116 56.412 56.400 0.213 0.000 0.946 218 E CB 0.420 30.160 29.700 0.066 0.000 0.928 218 E HN 0.034 nan 8.360 nan 0.000 0.494 219 T N 5.675 120.310 114.554 0.135 0.000 2.871 219 T HA 0.004 4.354 4.350 0.000 0.000 0.296 219 T C 1.231 175.992 174.700 0.102 0.000 0.998 219 T CA 0.109 62.304 62.100 0.158 0.000 1.162 219 T CB 0.299 69.294 68.868 0.212 0.000 0.947 219 T HN 0.458 nan 8.240 nan 0.000 0.536 220 L N 3.324 124.581 121.223 0.057 0.000 2.529 220 L HA 0.187 4.527 4.340 0.000 0.000 0.223 220 L C 1.123 177.895 176.870 -0.163 0.000 1.113 220 L CA -0.436 54.362 54.840 -0.069 0.000 0.861 220 L CB -0.678 41.358 42.059 -0.038 0.000 1.012 220 L HN 0.813 nan 8.230 nan 0.000 0.461 221 Y N 0.000 120.292 120.300 -0.013 0.000 2.660 221 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 221 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 221 Y CB 0.000 38.448 38.460 -0.020 0.000 1.050 221 Y HN 0.000 nan 8.280 nan 0.000 0.758